diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fci.out new file mode 100644 index 0000000..1912a46 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.fci.out @@ -0,0 +1,5339 @@ +Date: 21/01/2021 10:29:53 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.105:41379 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014010 s ] [ CPU TIME: 0.910612 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044314 s ] [ CPU TIME: 2.725068 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061104 s ] [ CPU TIME: 3.731441 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093983 s ] [ CPU TIME: 5.713149 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157441 s ] [ CPU TIME: 6.605659 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160373 s ] [ CPU TIME: 6.799324 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165063 s ] [ CPU TIME: 7.071055 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168999 s ] [ CPU TIME: 7.304170 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020538 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172678 s ] [ CPU TIME: 7.547404 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020538 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173654 s ] [ CPU TIME: 7.614128 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022018 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.355862 s ] [ CPU TIME: 33.688482 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.366849 s ] [ CPU TIME: 34.400306 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.457930 s ] [ CPU TIME: 40.649381 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022221 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.460304 s ] [ CPU TIME: 40.817939 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 468.868727000000 s + wall time : 8.83447098731995 s ( x 53.0726432485843 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.261066 GB ] [ VIRT MEM : 5.411537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.076252 s ] [ CPU TIME: 477.023024 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 6.617647 % in 6.55422401428223 s 333.353797912598 MB + 94.85294 % in 9.26966309547424 s 350.617954254150 MB + Molecular integrals provided: + Size of MO map 350.620815277100 MB + Number of MO integrals: 18363359 + cpu time : 606.530735000000 s + wall time : 10.5671629905701 s ( x 57.3976890052000 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132710 GB ] [ VIRT MEM : 6.338741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.633174 s ] [ CPU TIME: 1086.992503 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132710 GB ] [ VIRT MEM : 6.338741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.662072 s ] [ CPU TIME: 1088.981416 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.134190 GB ] [ VIRT MEM : 6.340240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.683591 s ] [ CPU TIME: 1090.461684 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.134190 GB ] [ VIRT MEM : 6.340240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.684191 s ] [ CPU TIME: 1090.503091 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137203 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.715549 s ] [ CPU TIME: 1092.660797 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.137402 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.521025 s ] [ CPU TIME: 1120.993177 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137402 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.522362 s ] [ CPU TIME: 1121.086054 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137882 GB ] [ VIRT MEM : 6.346214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.599226 s ] [ CPU TIME: 1126.440221 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.615256 s ] [ CPU TIME: 1127.561280 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.617209 s ] [ CPU TIME: 1127.698341 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.628240 s ] [ CPU TIME: 1128.479239 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.630221 s ] [ CPU TIME: 1128.620094 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.052372 GB ] [ VIRT MEM : 8.271049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.715796 s ] [ CPU TIME: 1195.118783 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.052372 GB ] [ VIRT MEM : 8.271049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.717626 s ] [ CPU TIME: 1195.145136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.054180 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.750440 s ] [ CPU TIME: 1196.150940 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.054180 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.751270 s ] [ CPU TIME: 1196.207139 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.054852 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.777503 s ] [ CPU TIME: 1197.975518 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.054852 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.788984 s ] [ CPU TIME: 1198.766325 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.820843 s ] [ CPU TIME: 1200.965022 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.821485 s ] [ CPU TIME: 1201.009759 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.837801 s ] [ CPU TIME: 1202.133066 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.851350 s ] [ CPU TIME: 1203.065839 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.851623 s ] [ CPU TIME: 1203.085492 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.852457 s ] [ CPU TIME: 1203.142766 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.060886 GB ] [ VIRT MEM : 8.340256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.861337 s ] [ CPU TIME: 1203.764414 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.060886 GB ] [ VIRT MEM : 8.340256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.861977 s ] [ CPU TIME: 1203.809651 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.061111 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.862962 s ] [ CPU TIME: 1203.862915 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.061111 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.864638 s ] [ CPU TIME: 1203.980869 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.883213 s ] [ CPU TIME: 1205.277537 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.883922 s ] [ CPU TIME: 1205.320432 s ] <<<<< .. + +* Energy of state 1 -153.6611009593801 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.887210 s ] [ CPU TIME: 1205.553159 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.888093 s ] [ CPU TIME: 1205.615552 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.889440 s ] [ CPU TIME: 1205.710612 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.062366 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.889778 s ] [ CPU TIME: 1205.735180 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.062366 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.890076 s ] [ CPU TIME: 1205.755585 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6611009593801 +* PT2 Energy denominator 98.83857178004062 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.066006 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.959986 s ] [ CPU TIME: 1209.852201 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.066208 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.257111 s ] [ CPU TIME: 1234.584925 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.066387 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.263021 s ] [ CPU TIME: 1234.985578 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 3.066570 GB ] [ VIRT MEM : 8.361561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.988429 s ] [ CPU TIME: 1249.504539 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1171518864570160E-12 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66110096 98.83857178 +# Excit. (au) 0.00000000 252.49967274 +# Excit. (eV) 0.00000000 6870.86874671 +# PT2 -0.64907205 0.00000000 0.00000000 0.00000000 +# rPT2 -0.48521130 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.31017301 0.00000000 98.83857178 0.00000000 +# E+rPT2 -154.14631226 0.00000000 98.83857178 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.14874479 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6888.53090374 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.661100959380 + Variance = 1.63952189673537 + PT norm = 0.581128294366660 + PT2 = -0.649072050962261 + rPT2 = -0.485211297742591 + E+PT2 = -154.310173010342 +/- 0.000000000000000E+000 + E+rPT2 = -154.146312257123 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385717800406 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.499672739421 6870.86874671284 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.148744790383 6888.53090374036 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 252.984884037163 6884.07202379056 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.066570 GB ] [ VIRT MEM : 8.361561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.990133 s ] [ CPU TIME: 1249.625216 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.233425528320 + Vee = 149.258739321580 + Vecp = 0.000000000000000E+000 + T = 153.475013467319 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.011148 s ] [ CPU TIME: 1251.078876 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.014364 s ] [ CPU TIME: 1251.293678 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.019493 s ] [ CPU TIME: 1251.646051 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.089199 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.043482 s ] [ CPU TIME: 1253.298519 s ] <<<<< .. + +* Energy of state 1 -153.6740503128817 +* S^2 of state 1 -0.6846261567657129E-18 +* Energy of state 2 -153.0790178105067 +* S^2 of state 2 0.3233618525822490E-17 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5386072 + +.. >>>>> [ RES MEM : 3.089363 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.566731 s ] [ CPU TIME: 1269.589030 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.089363 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.567025 s ] [ CPU TIME: 1269.610117 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6740503128817 +* PT2 Energy denominator -153.0790178105067 + +.. >>>>> [ RES MEM : 3.093639 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.574963 s ] [ CPU TIME: 1270.163209 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.093639 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.575237 s ] [ CPU TIME: 1270.183566 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1770445764064789E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.3000249573 0.00 1.6198427591 0.3134620662 0.4347 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.096798 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.029379 s ] [ CPU TIME: 1286.576903 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.096798 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.029707 s ] [ CPU TIME: 1286.582225 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1770445764064789E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 6 -153.9431376226 0.00 1.6544919166 3.0746700227 0.4087 +========== ================= =========== =============== =============== ================= + n_d = 11 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5386072 + +.. >>>>> [ RES MEM : 3.096931 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.457389 s ] [ CPU TIME: 1302.536346 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.096931 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.457673 s ] [ CPU TIME: 1302.556737 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2693036 +* Correlation ratio 0.2645245860920295E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67405031 -153.07901781 +# Excit. (au) 0.00000000 0.59503250 +# Excit. (eV) 0.00000000 16.19166544 +# PT2 -0.62597464 0.00000000 -0.86411981 0.00000000 +# rPT2 -0.47658373 0.00000000 -0.21207111 0.00000000 +# +# E+PT2 -154.30002496 0.00000000 -153.94313762 0.00000000 +# E+rPT2 -154.15063404 0.00000000 -153.29108892 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35688733 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.71140282 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = -6.846261567657129E-019 + E = -153.674050312882 + Variance = 1.61984275912599 + PT norm = 0.559876831237418 + PT2 = -0.625974644371038 + rPT2 = -0.476583725179678 + E+PT2 = -154.300024957253 +/- 0.000000000000000E+000 + E+rPT2 = -154.150634038061 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.233618525822490E-018 + E = -153.079017810507 + Variance = 1.65449191657336 + PT norm = 1.75347370173145 + PT2 = -0.864119812119281 + rPT2 = -0.212071114302004 + E+PT2 = -153.943137622626 +/- 0.000000000000000E+000 + E+rPT2 = -153.291088924809 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.595032502374920 16.1916654365940 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.356887334626677 9.71140281878572 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.859545113252580 23.3894230078139 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.153427231453 + Vee = 149.169888884933 + Vecp = 0.000000000000000E+000 + T = 153.470916253597 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -550.686290693493 + Vee = 145.513074148167 + Vecp = 0.000000000000000E+000 + T = 153.255626954779 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4852 -154.38936752 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857178 253.22793930 6890.68589702 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.096951 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.506305 s ] [ CPU TIME: 1305.884541 s ] <<<<< .. + +* Energy of state 1 -153.6854669795839 +* S^2 of state 1 0.1008887768419975E-17 +* Energy of state 2 -153.1750750407297 +* S^2 of state 2 -0.4296257989008855E-16 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3828222 + +.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.551610 s ] [ CPU TIME: 1309.029454 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.551897 s ] [ CPU TIME: 1309.049295 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6854669795839 +* PT2 Energy denominator -153.1750750407297 + +.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.555869 s ] [ CPU TIME: 1309.326428 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.556160 s ] [ CPU TIME: 1309.347024 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1781432650983334E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -154.2888076211 0.00 1.6007308066 0.2860457798 0.4633 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.097389 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.037205 s ] [ CPU TIME: 1328.947710 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.097389 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.037432 s ] [ CPU TIME: 1328.954068 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1781432650983334E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 15 -153.8068268671 0.00 1.6213887231 1.0905132806 0.4715 +========== ================= =========== =============== =============== ================= + n_d = 25 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3828222 + +.. >>>>> [ RES MEM : 3.097393 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.526466 s ] [ CPU TIME: 1348.569706 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.097393 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.526753 s ] [ CPU TIME: 1348.589664 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3828222 +* Correlation ratio 0.4937290018204388E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68546698 -153.17507504 +# Excit. (au) 0.00000000 0.51039194 +# Excit. (eV) 0.00000000 13.88847749 +# PT2 -0.60334064 0.00000000 -0.63175183 0.00000000 +# rPT2 -0.46914398 0.00000000 -0.30219938 0.00000000 +# +# E+PT2 -154.28880762 0.00000000 -153.80682687 0.00000000 +# E+rPT2 -154.15461096 0.00000000 -153.47727443 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.48198075 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 13.11536947 0.00000000 +# ============ ============================= ============================= + + N_det = 18 + N_states = 2 + N_sop = 7 + + * State 1 + < S^2 > = 1.008887768419975E-018 + E = -153.685466979584 + Variance = 1.60073080655311 + PT norm = 0.534832478302379 + PT2 = -0.603340641478750 + rPT2 = -0.469143984555899 + E+PT2 = -154.288807621063 +/- 0.000000000000000E+000 + E+rPT2 = -154.154610964140 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.296257989008855E-017 + E = -153.175075040730 + Variance = 1.62138872314690 + PT norm = 1.04427643876633 + PT2 = -0.631751826339602 + rPT2 = -0.302199384339533 + E+PT2 = -153.806826867069 +/- 0.000000000000000E+000 + E+rPT2 = -153.477274425069 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.510391938854184 13.8884774906874 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.481980753993332 13.1153694703892 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.677336539070552 18.4312732242996 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.118849880770 + Vee = 149.120520030447 + Vecp = 0.000000000000000E+000 + T = 153.474291090698 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -551.943794347955 + Vee = 146.493857576146 + Vecp = 0.000000000000000E+000 + T = 153.436289951039 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4766 -154.40539268 + -0.4852 -154.39668112 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2121 -152.85299590 1.55239678 42.24288465 + 0.0000 84.68199686 239.07867798 6505.66473505 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.097450 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.569928 s ] [ CPU TIME: 1351.487602 s ] <<<<< .. + +* Energy of state 1 -153.6952983530914 +* S^2 of state 1 0.1191685836748329E-18 +* Energy of state 2 -153.2330524125516 +* S^2 of state 2 -0.1491017136788721E-16 +* Saved determinants 31 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6400577 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.619020 s ] [ CPU TIME: 1354.865140 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.619308 s ] [ CPU TIME: 1354.886074 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6952983530914 +* PT2 Energy denominator -153.2330524125516 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.623314 s ] [ CPU TIME: 1355.165112 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.623644 s ] [ CPU TIME: 1355.188742 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1795712623745203E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 30 -154.2792026084 0.00 1.5835492829 0.2655715043 0.5451 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.185470 s ] [ CPU TIME: 1381.654659 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.185707 s ] [ CPU TIME: 1381.664734 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1795712623745203E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 25 -153.9280637749 0.00 1.6077710587 3.1131853885 0.5254 +========== ================= =========== =============== =============== ================= + n_d = 43 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6400577 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.728874 s ] [ CPU TIME: 1406.780469 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.729169 s ] [ CPU TIME: 1406.800678 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6400577 +* Correlation ratio 0.6900571658278484E-01 + +Summary at N_det = 31 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69529835 -153.23305241 +# Excit. (au) 0.00000000 0.46224594 +# Excit. (eV) 0.00000000 12.57835763 +# PT2 -0.58390426 0.00000000 -0.69501136 0.00000000 +# rPT2 -0.46137595 0.00000000 -0.16897156 0.00000000 +# +# E+PT2 -154.27920261 0.00000000 -153.92806377 0.00000000 +# E+rPT2 -154.15667430 0.00000000 -153.40202398 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35113883 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.55497807 0.00000000 +# ============ ============================= ============================= + + N_det = 31 + N_states = 2 + N_sop = 13 + + * State 1 + < S^2 > = 1.191685836748329E-019 + E = -153.695298353091 + Variance = 1.58354928294293 + PT norm = 0.515336302139066 + PT2 = -0.583904255260324 + rPT2 = -0.461375950134240 + E+PT2 = -154.279202608352 +/- 0.000000000000000E+000 + E+rPT2 = -154.156674303226 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.491017136788721E-017 + E = -153.233052412552 + Variance = 1.60777105868973 + PT norm = 1.76442211176616 + PT2 = -0.695011362376147 + rPT2 = -0.168971562604769 + E+PT2 = -153.928063774928 +/- 0.000000000000000E+000 + E+rPT2 = -153.402023975156 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.462245940539844 12.5783576338642 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.351138833424021 9.55497807246722 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.754650328069289 20.5350894025866 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.127679982791 + Vee = 149.107914219369 + Vecp = 0.000000000000000E+000 + T = 153.485895630290 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.684902419247 + Vee = 147.066036003706 + Vecp = 0.000000000000000E+000 + T = 153.547242222949 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4691 -154.27922461 + -0.4766 -154.33981196 + -0.4852 -154.36252543 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3022 -153.30658455 0.97264006 26.46689444 + -0.2121 -153.20924105 1.13057091 30.76441349 + 0.0000 62.54531033 216.90783576 5902.36515355 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.771967 s ] [ CPU TIME: 1409.653609 s ] <<<<< .. + +* Energy of state 1 -153.7049953482995 +* S^2 of state 1 -0.4675407250752248E-18 +* Energy of state 2 -153.3735487601921 +* S^2 of state 2 0.1904431658923488E-17 +* Saved determinants 62 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 24 +* Number of unique alpha determinants 24 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4601718 + +.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.816261 s ] [ CPU TIME: 1412.710808 s ] <<<<< .. + +* Number of generators 62 + +.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.816584 s ] [ CPU TIME: 1412.734482 s ] <<<<< .. + +* Number of selectors 62 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7049953482995 +* PT2 Energy denominator -153.3735487601921 + +.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.820627 s ] [ CPU TIME: 1413.019962 s ] <<<<< .. + +* Number of generators 62 + +.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.820914 s ] [ CPU TIME: 1413.039840 s ] <<<<< .. + +* Number of selectors 62 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 62 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1829780913889408E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 60 -154.2742623809 0.00 1.5677636698 0.2556811754 0.8213 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.101208 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.669992 s ] [ CPU TIME: 1464.344888 s ] <<<<< .. + +* Number of generators 62 + +.. >>>>> [ RES MEM : 3.101208 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.670283 s ] [ CPU TIME: 1464.364733 s ] <<<<< .. + +* Number of selectors 62 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 62 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1829780913889408E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 58 -153.8111505565 0.00 1.5694182044 1.1763076604 0.7391 +========== ================= =========== =============== =============== ================= + n_d = 87 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4601718 + +.. >>>>> [ RES MEM : 3.101212 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.437236 s ] [ CPU TIME: 1511.000874 s ] <<<<< .. + +* Number of generators 62 + +.. >>>>> [ RES MEM : 3.101212 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.437517 s ] [ CPU TIME: 1511.019991 s ] <<<<< .. + +* Number of selectors 62 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4601718 +* Correlation ratio 0.8827472100920061E-01 + +Summary at N_det = 62 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70499535 -153.37354876 +# Excit. (au) 0.00000000 0.33144659 +# Excit. (eV) 0.00000000 9.01912457 +# PT2 -0.56926703 0.00000000 -0.43760180 0.00000000 +# rPT2 -0.45335316 0.00000000 -0.20107534 0.00000000 +# +# E+PT2 -154.27426238 0.00000000 -153.81115056 0.00000000 +# E+rPT2 -154.15834851 0.00000000 -153.57462410 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.46311182 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 12.60191954 0.00000000 +# ============ ============================= ============================= + + N_det = 62 + N_states = 2 + N_sop = 24 + + * State 1 + < S^2 > = -4.675407250752248E-019 + E = -153.704995348300 + Variance = 1.56776366982432 + PT norm = 0.505649261280190 + PT2 = -0.569267032620816 + rPT2 = -0.453353163014825 + E+PT2 = -154.274262380920 +/- 0.000000000000000E+000 + E+rPT2 = -154.158348511314 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.904431658923488E-018 + E = -153.373548760192 + Variance = 1.56941820442309 + PT norm = 1.08457718046502 + PT2 = -0.437601796318802 + rPT2 = -0.201075337041867 + E+PT2 = -153.811150556511 +/- 0.000000000000000E+000 + E+rPT2 = -153.574624097234 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.331446588107440 9.01912457439978 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.463111824409454 12.6019195432854 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.583724414080422 15.8839565607575 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.133142577259 + Vee = 149.091621974853 + Vecp = 0.000000000000000E+000 + T = 153.497953474065 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -551.947930125584 + Vee = 146.496978407597 + Vecp = 0.000000000000000E+000 + T = 153.238831177754 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4614 -154.25295498 + -0.4691 -154.26565749 + -0.4766 -154.30585139 + -0.4852 -154.33250765 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1690 -152.49357901 1.75937597 47.87507734 + -0.3022 -153.44043548 0.82522201 22.45544334 + -0.2121 -153.35369674 0.95215465 25.90945796 + 0.0000 58.48194891 212.81445656 5790.97858842 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.102264 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.490992 s ] [ CPU TIME: 1514.594363 s ] <<<<< .. + +* Energy of state 1 -153.7175351728226 +* S^2 of state 1 -0.9631999525270745E-18 +* Energy of state 2 -153.3892468195164 +* S^2 of state 2 0.1294950228687348E-16 +* Saved determinants 136 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 53 +* Number of unique alpha determinants 53 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4866419 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.539485 s ] [ CPU TIME: 1517.899353 s ] <<<<< .. + +* Number of generators 136 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.539764 s ] [ CPU TIME: 1517.919262 s ] <<<<< .. + +* Number of selectors 136 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7175351728226 +* PT2 Energy denominator -153.3892468195164 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.543964 s ] [ CPU TIME: 1518.207572 s ] <<<<< .. + +* Number of generators 136 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.544240 s ] [ CPU TIME: 1518.227053 s ] <<<<< .. + +* Number of selectors 136 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 136 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1911104738712311E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 71 -154.2594694655 0.674E-02 1.5459491933 0.2347504524 1.0305 + 132 -154.2668114326 0.00 1.5430236372 0.2409585341 1.2639 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.829872 s ] [ CPU TIME: 1606.003442 s ] <<<<< .. + +* Number of generators 136 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.830173 s ] [ CPU TIME: 1606.023080 s ] <<<<< .. + +* Number of selectors 136 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 136 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1911104738712311E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 75 -153.8094457697 0.167E-01 1.5755658059 3.0123824095 1.0222 + 130 -153.8083511880 0.00 1.5604338595 2.8404039720 1.2571 +========== ================= =========== =============== =============== ================= + n_d = 192 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4866419 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.106192 s ] [ CPU TIME: 1692.584977 s ] <<<<< .. + +* Number of generators 136 + +.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.106472 s ] [ CPU TIME: 1692.603465 s ] <<<<< .. + +* Number of selectors 136 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4866419 +* Correlation ratio 0.1130817472754581 + +Summary at N_det = 136 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.71753517 -153.38924682 +# Excit. (au) 0.00000000 0.32828835 +# Excit. (eV) 0.00000000 8.93318459 +# PT2 -0.54927626 0.00000000 -0.41910437 0.00000000 +# rPT2 -0.44262257 0.00000000 -0.10913028 0.00000000 +# +# E+PT2 -154.26681143 0.00000000 -153.80835119 0.00000000 +# E+rPT2 -154.16015775 0.00000000 -153.49837710 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.45846024 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 12.47534356 0.00000000 +# ============ ============================= ============================= + + N_det = 136 + N_states = 2 + N_sop = 47 + + * State 1 + < S^2 > = -9.631999525270745E-019 + E = -153.717535172823 + Variance = 1.54302363718884 + PT norm = 0.490875273439901 + PT2 = -0.549276259799033 + rPT2 = -0.442622573371150 + E+PT2 = -154.266811432622 +/- 0.000000000000000E+000 + E+rPT2 = -154.160157746194 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.294950228687348E-017 + E = -153.389246819516 + Variance = 1.56043385948958 + PT norm = 1.68534980700188 + PT2 = -0.419104368521195 + rPT2 = -0.109130282017483 + E+PT2 = -153.808351188038 +/- 0.000000000000000E+000 + E+rPT2 = -153.498377101534 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.328288353306164 8.93318459453587 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.458460244584001 12.4753435596463 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.661780644659842 18.0079756113795 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.181335495728 + Vee = 149.100577580527 + Vecp = 0.000000000000000E+000 + T = 153.524650962338 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.702420429758 + Vee = 147.022357939685 + Vecp = 0.000000000000000E+000 + T = 153.452243890516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4534 -154.23478628 + -0.4614 -154.24201198 + -0.4691 -154.25216489 + -0.4766 -154.27953154 + -0.4852 -154.30406607 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2011 -153.40787896 0.82690732 22.50130300 + -0.1690 -153.40871936 0.83329262 22.67505588 + -0.3022 -153.48086010 0.77130479 20.98828051 + -0.2121 -153.46786983 0.81166172 22.08644888 + 0.0000 19.83247858 174.13654464 4738.49858599 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.162472 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.231032 s ] [ CPU TIME: 1701.211100 s ] <<<<< .. + +* Energy of state 1 -153.7359994853196 +* S^2 of state 1 -0.1068955856542439E-17 +* Energy of state 2 -153.4009338777660 +* S^2 of state 2 -0.9076664924931563E-18 +* Saved determinants 330 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 126 +* Number of unique alpha determinants 126 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5646687 + +.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.283612 s ] [ CPU TIME: 1704.746378 s ] <<<<< .. + +* Number of generators 330 + +.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.283914 s ] [ CPU TIME: 1704.767426 s ] <<<<< .. + +* Number of selectors 330 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7359994853196 +* PT2 Energy denominator -153.4009338777660 + +.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.288440 s ] [ CPU TIME: 1705.088460 s ] <<<<< .. + +* Number of generators 330 + +.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.288717 s ] [ CPU TIME: 1705.108712 s ] <<<<< .. + +* Number of selectors 330 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 330 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2124286107718944E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1924084301 0.824E-01 1.4682231735 0.1757358691 1.2459 + 281 -154.2551378372 0.230E-02 1.5036709220 0.2174995208 2.2721 + 324 -154.2572158294 0.00 1.5064968301 0.2187449234 2.5392 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.162994 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.848375 s ] [ CPU TIME: 1878.850343 s ] <<<<< .. + +* Number of generators 328 + +.. >>>>> [ RES MEM : 3.162994 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.848663 s ] [ CPU TIME: 1878.869307 s ] <<<<< .. + +* Number of selectors 328 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 328 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2124276220798492E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 72 -153.8234976457 0.208E-01 1.5589916939 1.2518325982 1.0401 + 258 -153.8220987124 0.111E-01 1.5688649150 1.3385606400 2.0842 + 321 -153.8234784588 0.00 1.5571189162 1.2279539041 2.5028 +========== ================= =========== =============== =============== ================= + n_d = 466 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5646687 + +.. >>>>> [ RES MEM : 3.162998 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.370601 s ] [ CPU TIME: 2050.969348 s ] <<<<< .. + +* Number of generators 330 + +.. >>>>> [ RES MEM : 3.162998 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.370874 s ] [ CPU TIME: 2050.987291 s ] <<<<< .. + +* Number of selectors 330 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5646687 +* Correlation ratio 0.1490325151035300 + +Summary at N_det = 330 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73599949 -153.40093388 +# Excit. (au) 0.00000000 0.33506561 +# Excit. (eV) 0.00000000 9.11760315 +# PT2 -0.52121634 0.00000000 -0.42254458 0.00000000 +# rPT2 -0.42766647 0.00000000 -0.18965589 0.00000000 +# +# E+PT2 -154.25721583 0.00000000 -153.82347846 0.00000000 +# E+rPT2 -154.16366596 0.00000000 -153.59058977 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.43373737 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.80259963 0.00000000 +# ============ ============================= ============================= + + N_det = 330 + N_states = 2 + N_sop = 96 + + * State 1 + < S^2 > = -1.068955856542439E-018 + E = -153.735999485320 + Variance = 1.50649683008950 + PT norm = 0.467701746153012 + PT2 = -0.521216344040453 + rPT2 = -0.427666473970462 + E+PT2 = -154.257215829360 +/- 0.000000000000000E+000 + E+rPT2 = -154.163665959290 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -9.076664924931563E-019 + E = -153.400933877766 + Variance = 1.55711891622525 + PT norm = 1.10813081543260 + PT2 = -0.422544581004416 + rPT2 = -0.189655890198034 + E+PT2 = -153.823478458770 +/- 0.000000000000000E+000 + E+rPT2 = -153.590589767964 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.335065607553588 9.11760314800153 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.433737370589624 11.8025996292723 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.573076191326038 15.5942035478629 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.268023514064 + Vee = 149.136079628300 + Vecp = 0.000000000000000E+000 + T = 153.557372620404 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.332771926933 + Vee = 146.704618306215 + Vecp = 0.000000000000000E+000 + T = 153.388647962912 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4426 -154.26398256 + -0.4534 -154.25282999 + -0.4614 -154.25118597 + -0.4691 -154.25429684 + -0.4766 -154.26962023 + -0.4852 -154.28705590 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1091 -153.37340823 0.89057433 24.23377143 + -0.2011 -153.39692133 0.85590866 23.29047011 + -0.1690 -153.36731375 0.88387222 24.05139759 + -0.3022 -153.50603571 0.74826113 20.36123035 + -0.2121 -153.50191233 0.76770790 20.89040409 + 0.0000 18.04709988 172.33415578 4689.45306782 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.532818 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.954924 s ] [ CPU TIME: 2088.755172 s ] <<<<< .. + +* Energy of state 1 -153.7623171565260 +* S^2 of state 1 -0.3737344928170276E-18 +* Energy of state 2 -153.4082935253154 +* S^2 of state 2 -0.4070584862750780E-17 +* Saved determinants 797 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 288 +* Number of unique alpha determinants 288 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5602801 + +.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.021647 s ] [ CPU TIME: 2092.836671 s ] <<<<< .. + +* Number of generators 797 + +.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.021946 s ] [ CPU TIME: 2092.857612 s ] <<<<< .. + +* Number of selectors 797 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7623171565260 +* PT2 Energy denominator -153.4082935253154 + +.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.026705 s ] [ CPU TIME: 2093.190050 s ] <<<<< .. + +* Number of generators 797 + +.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.027054 s ] [ CPU TIME: 2093.214666 s ] <<<<< .. + +* Number of selectors 797 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 797 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2637481015175581E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1648043881 0.101 1.3489772334 0.1493233684 1.7627 + 153 -154.2465274903 0.302E-02 1.4454906282 0.1946334160 2.7899 + 362 -154.2480044373 0.203E-02 1.4553387462 0.1942618152 3.9101 + 543 -154.2472651779 0.170E-02 1.4533162025 0.1939346090 4.9129 + 695 -154.2492033566 0.143E-02 1.4577731856 0.1948345118 5.9153 + 787 -154.2483794976 0.00 1.4544396410 0.1947308175 6.3734 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.244438 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.424993 s ] [ CPU TIME: 2486.643732 s ] <<<<< .. + +* Number of generators 793 + +.. >>>>> [ RES MEM : 3.244438 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.425279 s ] [ CPU TIME: 2486.663015 s ] <<<<< .. + +* Number of selectors 793 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 793 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2637461241334677E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1149980011 0.274 1.6221182200 1.7659733284 1.0816 + 222 -154.0579719181 0.195E-01 1.5680194610 1.2487579291 2.1017 + 393 -154.0515349336 0.147E-01 1.5629515589 1.2357602266 3.1268 + 552 -154.0440216479 0.123E-01 1.5588736100 1.1934195204 4.1273 + 707 -154.0407658929 0.108E-01 1.5585564141 1.1694225276 5.1729 + 785 -154.0366202135 0.00 1.5533492330 1.1610691090 5.5889 +========== ================= =========== =============== =============== ================= + n_d = 1127 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5602801 + +.. >>>>> [ RES MEM : 3.244717 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.036123 s ] [ CPU TIME: 2875.430347 s ] <<<<< .. + +* Number of generators 797 + +.. >>>>> [ RES MEM : 3.244717 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.036400 s ] [ CPU TIME: 2875.448602 s ] <<<<< .. + +* Number of selectors 797 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1284825 + # Total weight 3.375000 0.5758894 +* Correlation ratio 0.1992230820042790 + +Summary at N_det = 797 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76231716 -153.40829353 +# Excit. (au) 0.00000000 0.35402363 +# Excit. (eV) 0.00000000 9.63347745 +# PT2 -0.48606234 0.00000000 -0.62832669 0.00000000 +# rPT2 -0.40683837 0.00000000 -0.29074808 0.00000000 +# +# E+PT2 -154.24837950 0.00000000 -154.03662021 0.00000000 +# E+rPT2 -154.16915553 0.00000000 -153.69904160 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.21175928 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.76226587 0.00000000 +# ============ ============================= ============================= + + N_det = 797 + N_states = 2 + N_sop = 223 + + * State 1 + < S^2 > = -3.737344928170276E-019 + E = -153.762317156526 + Variance = 1.45443964105000 + PT norm = 0.441283148950319 + PT2 = -0.486062341115435 + rPT2 = -0.406838372273013 + E+PT2 = -154.248379497641 +/- 0.000000000000000E+000 + E+rPT2 = -154.169155528799 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.070584862750780E-018 + E = -153.408293525315 + Variance = 1.55334923296674 + PT norm = 1.07752916852580 + PT2 = -0.628326688135945 + rPT2 = -0.290748077195804 + E+PT2 = -154.036620213451 +/- 0.000000000000000E+000 + E+rPT2 = -153.699041602511 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.354023631210623 9.63347744926841 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.211759284190113 5.76226587457662 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.470113926287809 12.7924565148202 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.389500045934 + Vee = 149.166600055791 + Vecp = 0.000000000000000E+000 + T = 153.622011053577 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.643317933773 + Vee = 146.935072897855 + Vecp = 0.000000000000000E+000 + T = 153.461379730562 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4277 -154.27638410 + -0.4426 -154.27169474 + -0.4534 -154.26462864 + -0.4614 -154.26148645 + -0.4691 -154.26139505 + -0.4766 -154.26906851 + -0.4852 -154.27972664 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1897 -153.38712667 0.88925742 24.19793648 + -0.1091 -153.37914648 0.89254826 24.28748476 + -0.2011 -153.37362066 0.89100799 24.24557171 + -0.1690 -153.30204797 0.95943848 26.10766102 + -0.3022 -153.42062446 0.84077059 22.87854211 + -0.2121 -153.38780275 0.88126576 23.98047222 + 0.0000 7.52783359 161.80756023 4403.00970106 + =========== =================== =================== =================== + +* Number of unique alpha determinants 610 +* Number of unique beta determinants 610 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.156350 s ] [ CPU TIME: 2883.537479 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.157210 s ] [ CPU TIME: 2883.598766 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.157817 s ] [ CPU TIME: 2883.641894 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.158102 s ] [ CPU TIME: 2883.661825 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1919 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4471596330404282E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7621772814 0.000058 0.263E-01 -153.4083094496 0.000016 0.120E+03 + 2 -153.7996760239 0.000004 0.174E-02 -153.5140790727 0.000054 0.128E+00 + 3 -153.8005034732 0.000001 0.962E-04 -153.5575429406 0.000188 0.159E-01 + 4 -153.8005728456 0.000000 0.378E-05 -153.5618482758 0.000094 0.152E-01 + 5 -153.8005768916 0.000000 0.132E-06 -153.5622174194 0.000056 0.447E-03 + 6 -153.8005770642 0.000000 0.444E-08 -153.5622632326 0.000024 0.331E-05 + 7 -153.8005770695 0.000000 0.214E-09 -153.5622658201 0.000007 0.605E-06 + 8 -153.8005770698 0.000000 0.991E-11 -153.5622664046 0.000000 0.979E-07 + 9 -153.8005770698 -0.000000 0.222E-12 -153.5622665073 0.000000 0.335E-08 + 10 -153.8005770698 -0.000000 0.855E-14 -153.5622665106 0.000000 0.208E-09 + 11 -153.8005770698 -0.000000 0.264E-15 -153.5622665108 -0.000000 0.129E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.249760 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.329591 s ] [ CPU TIME: 2895.760689 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.249760 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.329944 s ] [ CPU TIME: 2895.784282 s ] <<<<< .. + +* Energy of state 1 -153.8005770698198 +* S^2 of state 1 -0.1634111277285919E-11 +* Energy of state 2 -153.5622665107510 +* S^2 of state 2 -0.1727230961296680E-10 +* Saved determinants 1919 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1284825 + # Total weight 3.375000 0.2008219 + +.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.614481 s ] [ CPU TIME: 2914.388026 s ] <<<<< .. + +* Number of generators 1919 + +.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.614823 s ] [ CPU TIME: 2914.413087 s ] <<<<< .. + +* Number of selectors 1919 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8005770698198 +* PT2 Energy denominator -153.5622665107510 + +.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.626622 s ] [ CPU TIME: 2915.248188 s ] <<<<< .. + +* Number of generators 1919 + +.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.626924 s ] [ CPU TIME: 2915.269162 s ] <<<<< .. + +* Number of selectors 1919 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* Number of tasks 1919 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3870576296001673E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2380972204 0.391E-03 1.3760138820 0.1609282930 4.5769 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.903042 s ] [ CPU TIME: 3286.842596 s ] <<<<< .. + +* Number of generators 1909 + +.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.903336 s ] [ CPU TIME: 3286.864801 s ] <<<<< .. + +* Number of selectors 1909 +* Number of comb teeth 13 +* pt2_n_tasks_max 1 +* Number of tasks 1909 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3870422553271055E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0713130746 0.271E-03 1.5373988062 0.2023641044 4.3047 +========== ================= =========== =============== =============== ================= + n_d = 2713 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1284825 + # Total weight 3.375000 0.2008219 + +.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.664063 s ] [ CPU TIME: 3613.387208 s ] <<<<< .. + +* Number of generators 1919 + +.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.664360 s ] [ CPU TIME: 3613.409727 s ] <<<<< .. + +* Number of selectors 1919 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.783116 0.3242477 + # Total weight 1.783116 0.5068087 +* Correlation ratio 0.2701161548451231 + +Summary at N_det = 1919 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80057707 -153.56226651 +# Excit. (au) 0.00000000 0.23831056 +# Excit. (eV) 0.00000000 6.48476315 +# PT2 -0.43753191 0.00008003 -0.50910099 0.00000597 +# rPT2 -0.37687994 0.00006894 -0.42341041 0.00000496 +# +# E+PT2 -154.23810898 0.00008003 -154.07136751 0.00000597 +# E+rPT2 -154.17745701 0.00006894 -153.98567692 0.00000496 +# Excit. (au) 0.00000000 0.00011318 0.16674148 0.00008025 +# Excit. (eV) 0.00000000 0.00307975 4.53726848 0.00218376 +# ============ ============================= ============================= + + N_det = 1919 + N_states = 2 + N_sop = 479 + + * State 1 + < S^2 > = -1.634111277285919E-012 + E = -153.800577069820 + Variance = 1.37609911365512 + PT norm = 0.401163085538920 + PT2 = -0.437531913243763 + rPT2 = -0.376879938385911 + E+PT2 = -154.238108983064 +/- 8.002945902865767E-005 + E+rPT2 = -154.177457008206 +/- 6.893553744266961E-005 + + * State 2 + < S^2 > = -1.727230961296680E-011 + E = -153.562266510751 + Variance = 1.53756174467834 + PT norm = 0.449868698893828 + PT2 = -0.509100994713339 + rPT2 = -0.423410413508395 + E+PT2 = -154.071367505464 +/- 5.968088854987702E-006 + E+rPT2 = -153.985676924259 +/- 4.963555357749872E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.238310559068850 6.48476314663434 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.166741477599274 4.53726848351162 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.191780083946355 5.21860393216762 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.440392947370 + Vee = 149.128029091282 + Vecp = 0.000000000000000E+000 + T = 153.673215006228 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.465719273262 + Vee = 148.500539266336 + Vecp = 0.000000000000000E+000 + T = 153.564341716135 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4068 -154.28189041 + -0.4277 -154.27989984 + -0.4426 -154.27697090 + -0.4534 -154.27258703 + -0.4614 -154.26983981 + -0.4691 -154.26876441 + -0.4766 -154.27226797 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2907 -153.07084018 1.21105023 32.95436811 + -0.1897 -153.24203439 1.03786545 28.24176839 + -0.1091 -153.30518078 0.97179012 26.44376638 + -0.2011 -153.29055554 0.98203149 26.72244851 + -0.1690 -153.23025269 1.03958712 28.28861738 + -0.3022 -153.25198063 1.01678379 27.66810691 + -0.2121 -153.19406167 1.07820631 29.33949943 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1269 +* Number of unique beta determinants 1269 + +.. >>>>> [ RES MEM : 3.197075 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.739583 s ] [ CPU TIME: 3618.737282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4636 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1002167910337448E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8005843025 0.000005 0.241E-01 -153.5622693978 0.000002 0.878E-02 + 2 -153.8504883055 0.000005 0.155E-02 -153.5723018148 0.000002 0.227E-01 + 3 -153.8510271762 0.000001 0.362E-04 -153.5724909505 0.000007 0.136E-01 + 4 -153.8510686668 0.000000 0.182E-05 -153.5726571587 0.000001 0.113E-03 + 5 -153.8510708296 0.000000 0.558E-07 -153.5726828030 0.000000 0.163E-05 + 6 -153.8510709064 0.000000 0.156E-08 -153.5726841718 0.000000 0.861E-07 + 7 -153.8510709086 0.000000 0.448E-10 -153.5726842466 0.000000 0.552E-08 + 8 -153.8510709086 -0.000000 0.124E-11 -153.5726842514 0.000000 0.713E-09 + 9 -153.8510709086 -0.000000 0.322E-13 -153.5726842520 0.000000 0.195E-09 + 10 -153.8510709086 -0.000000 0.103E-14 -153.5726842522 0.000000 0.185E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.204170 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.843805 s ] [ CPU TIME: 3626.118915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.204170 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.844142 s ] [ CPU TIME: 3626.143345 s ] <<<<< .. + +* Energy of state 1 -153.8510709086142 +* S^2 of state 1 -0.2073177029077694E-11 +* Energy of state 2 -153.5726842521697 +* S^2 of state 2 0.4627898928209238E-10 +* Saved determinants 4636 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.783116 0.3242477 + # Total weight 1.783116 0.4929489 + +.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.221894 s ] [ CPU TIME: 3670.223313 s ] <<<<< .. + +* Number of generators 4634 + +.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.222192 s ] [ CPU TIME: 3670.245473 s ] <<<<< .. + +* Number of selectors 4634 +* Number of comb teeth 74 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8510709086142 +* PT2 Energy denominator -153.5726842521697 + +.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.232631 s ] [ CPU TIME: 3670.982570 s ] <<<<< .. + +* Number of generators 4633 + +.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.232936 s ] [ CPU TIME: 3671.003555 s ] <<<<< .. + +* Number of selectors 4633 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 4633 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6856342371553183E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2289535675 0.979E-03 1.2600311231 0.1301915190 9.7944 + 29 -154.2289134761 0.959E-04 1.2594290977 0.1301914397 10.8679 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.264530 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.772062 s ] [ CPU TIME: 4483.249916 s ] <<<<< .. + +* Number of generators 4614 + +.. >>>>> [ RES MEM : 3.264530 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.772359 s ] [ CPU TIME: 4483.272093 s ] <<<<< .. + +* Number of selectors 4614 +* Number of comb teeth 17 +* pt2_n_tasks_max 1 +* Number of tasks 4614 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6856096453964711E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0692296115 0.191E-03 1.5224853428 0.1923234508 9.5163 +========== ================= =========== =============== =============== ================= + n_d = 6556 + Using pt2-matching weight in selection + # PT2 weight 1.783116 0.3242477 + # Total weight 1.783116 0.4929489 + +.. >>>>> [ RES MEM : 3.264782 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.968162 s ] [ CPU TIME: 5200.385232 s ] <<<<< .. + +* Number of generators 4634 + +.. >>>>> [ RES MEM : 3.264782 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.968452 s ] [ CPU TIME: 5200.407041 s ] <<<<< .. + +* Number of selectors 4634 +* Number of comb teeth 74 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7676706 0.9727432 + # Total weight 0.7676706 1.478847 +* Correlation ratio 0.3623385027157519 + +Summary at N_det = 4636 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.85107091 -153.57268425 +# Excit. (au) 0.00000000 0.27838666 +# Excit. (eV) 0.00000000 7.57528973 +# PT2 -0.37784371 0.00007768 -0.49645630 0.00000495 +# rPT2 -0.33431866 0.00006873 -0.41638811 0.00000416 +# +# E+PT2 -154.22891462 0.00007768 -154.06914056 0.00000495 +# E+rPT2 -154.18538957 0.00006873 -153.98907237 0.00000416 +# Excit. (au) 0.00000000 0.00010985 0.15977406 0.00007784 +# Excit. (eV) 0.00000000 0.00298924 4.34767537 0.00211801 +# ============ ============================= ============================= + + N_det = 4636 + N_states = 2 + N_sop = 1056 + + * State 1 + < S^2 > = -2.073177029077694E-012 + E = -153.851070908614 + Variance = 1.25945054753917 + PT norm = 0.360818947705668 + PT2 = -0.377843709664281 + rPT2 = -0.334318658822596 + E+PT2 = -154.228914618279 +/- 7.767747030264333E-005 + E+rPT2 = -154.185389567437 +/- 6.872954882690921E-005 + + * State 2 + < S^2 > = 4.627898928209238E-011 + E = -153.572684252170 + Variance = 1.52225447499242 + PT norm = 0.438511356670913 + PT2 = -0.496456304342566 + rPT2 = -0.416388113759443 + E+PT2 = -154.069140556512 +/- 4.954085045121019E-006 + E+rPT2 = -153.989072365929 +/- 4.155093024900764E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.278386656444582 7.57528972816105 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.159774061766297 4.34767536771556 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.196317201507725 5.34206523773829 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.433715293455 + Vee = 149.046077925701 + Vecp = 0.000000000000000E+000 + T = 153.697994679099 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.514014039005 + Vee = 148.521622325518 + Vecp = 0.000000000000000E+000 + T = 153.581135681277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3769 -154.24769978 + -0.4068 -154.25982058 + -0.4277 -154.26429301 + -0.4426 -154.26564838 + -0.4534 -154.26493733 + -0.4614 -154.26427697 + -0.4691 -154.26418424 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4234 -154.19040549 0.05729429 1.55905775 + -0.2907 -153.05220419 1.20761639 32.86092848 + -0.1897 -153.22499578 1.03929723 28.28072921 + -0.1091 -153.29207441 0.97357396 26.49230732 + -0.2011 -153.27555677 0.98938056 26.92242687 + -0.1690 -153.21635185 1.04792512 28.51550611 + -0.3022 -153.21248579 1.05169845 28.61818363 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2626 +* Number of unique beta determinants 2626 + +.. >>>>> [ RES MEM : 3.266232 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.046834 s ] [ CPU TIME: 5205.952071 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 11195 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2272903546690941E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8510954012 0.000045 0.271E-01 -153.5726842921 0.000000 0.292E-01 + 2 -153.9145055597 0.000003 0.171E-02 -153.6139049722 0.000007 0.469E-01 + 3 -153.9152579045 0.000001 0.711E-04 -153.6159711841 0.000009 0.159E+00 + 4 -153.9153348890 0.000000 0.378E-05 -153.6168201852 0.000005 0.278E-02 + 5 -153.9153402409 0.000000 0.215E-06 -153.6171503355 0.000004 0.613E-04 + 6 -153.9153405825 0.000000 0.749E-08 -153.6172025380 0.000002 0.354E-05 + 7 -153.9153405952 0.000000 0.216E-09 -153.6172065057 0.000001 0.170E-06 + 8 -153.9153405955 0.000000 0.787E-11 -153.6172066937 0.000000 0.206E-07 + 9 -153.9153405956 -0.000000 0.266E-12 -153.6172067153 0.000000 0.314E-08 + 10 -153.9153405956 -0.000000 0.764E-14 -153.6172067188 0.000000 0.206E-09 + 11 -153.9153405956 -0.000000 0.205E-15 -153.6172067191 0.000000 0.108E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.280376 GB ] [ VIRT MEM : 8.836132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.324003 s ] [ CPU TIME: 5225.859081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.276413 GB ] [ VIRT MEM : 8.831123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.324876 s ] [ CPU TIME: 5225.922834 s ] <<<<< .. + +* Energy of state 1 -153.9153405955540 +* S^2 of state 1 -0.4140095094750472E-12 +* Energy of state 2 -153.6172067190693 +* S^2 of state 2 0.9481686954663606E-11 +* Saved determinants 11195 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7676706 0.9727432 + # Total weight 0.7676706 1.321864 + +.. >>>>> [ RES MEM : 3.274406 GB ] [ VIRT MEM : 8.828617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.239571 s ] [ CPU TIME: 5256.876882 s ] <<<<< .. + +* Number of generators 11189 + +.. >>>>> [ RES MEM : 3.274406 GB ] [ VIRT MEM : 8.828617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.239860 s ] [ CPU TIME: 5256.887392 s ] <<<<< .. + +* Number of selectors 11189 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9153405955540 +* PT2 Energy denominator -153.6172067190693 + +.. >>>>> [ RES MEM : 3.272671 GB ] [ VIRT MEM : 8.827007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.257111 s ] [ CPU TIME: 5257.506814 s ] <<<<< .. + +* Number of generators 11177 + +.. >>>>> [ RES MEM : 3.272671 GB ] [ VIRT MEM : 8.827007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.257398 s ] [ CPU TIME: 5257.517186 s ] <<<<< .. + +* Number of selectors 11177 +* Number of comb teeth 89 +* pt2_n_tasks_max 2 +* Number of tasks 11502 +* Number of fragmented tasks 325 +* Number of threads for PT2 72 +* Memory (Gb) 0.1406786247715354 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2236958609 0.130E-02 1.1045967926 0.0982451535 10.8396 + 14 -154.2233456292 0.249E-03 1.1025137806 0.0981753736 12.4067 + 19 -154.2233735785 0.228E-03 1.1025837999 0.0981839764 13.9268 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.454823 GB ] [ VIRT MEM : 8.990009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.651159 s ] [ CPU TIME: 6272.992391 s ] <<<<< .. + +* Number of generators 11152 + +.. >>>>> [ RES MEM : 3.454823 GB ] [ VIRT MEM : 8.990009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.651464 s ] [ CPU TIME: 6273.014839 s ] <<<<< .. + +* Number of selectors 11152 +* Number of comb teeth 41 +* pt2_n_tasks_max 2 +* Number of tasks 11314 +* Number of fragmented tasks 162 +* Number of threads for PT2 72 +* Memory (Gb) 0.1406759583950043 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0626043225 0.596E-03 1.4445911296 0.1585825614 10.5040 + 113 -154.0627657989 0.202E-04 1.4446296457 0.1586526303 11.5065 +========== ================= =========== =============== =============== ================= + n_d = 15832 + Using pt2-matching weight in selection + # PT2 weight 0.7676706 0.9727432 + # Total weight 0.7676706 1.321864 + +.. >>>>> [ RES MEM : 3.467915 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.634987 s ] [ CPU TIME: 7121.968593 s ] <<<<< .. + +* Number of generators 11189 + +.. >>>>> [ RES MEM : 3.467915 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.635268 s ] [ CPU TIME: 7121.990893 s ] <<<<< .. + +* Number of selectors 11189 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.2737004 2.839131 + # Total weight 0.2737004 3.858106 +* Correlation ratio 0.4754518255923661 + +Summary at N_det = 11195 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91534060 -153.61720672 +# Excit. (au) 0.00000000 0.29813388 +# Excit. (eV) 0.00000000 8.11263917 +# PT2 -0.30803298 0.00022781 -0.44555862 0.00001893 +# rPT2 -0.28049306 0.00020745 -0.38454914 0.00001634 +# +# E+PT2 -154.22337358 0.00022781 -154.06276534 0.00001893 +# E+rPT2 -154.19583365 0.00020745 -154.00175586 0.00001634 +# Excit. (au) 0.00000000 0.00032218 0.16060824 0.00022860 +# Excit. (eV) 0.00000000 0.00876686 4.37037453 0.00622047 +# ============ ============================= ============================= + + N_det = 11195 + N_states = 2 + N_sop = 2439 + + * State 1 + < S^2 > = -4.140095094750472E-013 + E = -153.915340595554 + Variance = 1.10258379994895 + PT norm = 0.313343224519763 + PT2 = -0.308032982986390 + rPT2 = -0.280493059104272 + E+PT2 = -154.223373578540 +/- 2.278129553633538E-004 + E+rPT2 = -154.195833654658 +/- 2.074451642611122E-004 + + * State 2 + < S^2 > = 9.481686954663606E-012 + E = -153.617206719069 + Variance = 1.44463704650551 + PT norm = 0.398311393340647 + PT2 = -0.445558619260047 + rPT2 = -0.384549141855996 + E+PT2 = -154.062765338329 +/- 1.892965448320343E-005 + E+rPT2 = -154.001755860925 +/- 1.633765361611789E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.298133876484712 8.11263916523624 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.160608240211056 4.37037452824551 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.194077793732987 5.28112782453827 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.380204751462 + Vee = 148.903329793833 + Vecp = 0.000000000000000E+000 + T = 153.722962582034 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.526305110103 + Vee = 148.445208619163 + Vecp = 0.000000000000000E+000 + T = 153.625317991830 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3343 -154.25025932 + -0.3769 -154.24929882 + -0.4068 -154.25424662 + -0.4277 -154.25735632 + -0.4426 -154.25892222 + -0.4534 -154.25918685 + -0.4614 -154.25925642 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4164 -154.15494633 0.09531299 2.59359946 + -0.4234 -154.15909882 0.09020000 2.45446803 + -0.2907 -153.05729147 1.19695515 32.57082132 + -0.1897 -153.20971979 1.04763654 28.50765333 + -0.1091 -153.28059087 0.97833135 26.62176241 + -0.2011 -153.26109663 0.99809021 27.15942864 + -0.1690 -153.20066999 1.05858643 28.80561512 + =========== =================== =================== =================== + +* Number of unique alpha determinants 5758 +* Number of unique beta determinants 5758 + +.. >>>>> [ RES MEM : 3.471844 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.768552 s ] [ CPU TIME: 7131.426642 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 26962 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5289169773459435E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9149074402 0.000251 0.417E-02 -153.6169077319 0.000092 0.614E-01 + 2 -153.9252372259 0.000004 0.248E-03 -153.7468391067 0.000010 0.225E-01 + 3 -153.9254521639 0.000000 0.229E-04 -153.7560862923 0.000013 0.274E-02 + 4 -153.9254878805 0.000000 0.253E-05 -153.7591199093 0.000007 0.448E-03 + 5 -153.9254912184 0.000000 0.116E-06 -153.7595686182 0.000002 0.267E-04 + 6 -153.9254914020 0.000000 0.500E-08 -153.7596046988 0.000000 0.178E-05 + 7 -153.9254914109 0.000000 0.272E-09 -153.7596071848 0.000000 0.137E-06 + 8 -153.9254914113 0.000000 0.178E-10 -153.7596073669 0.000000 0.110E-07 + 9 -153.9254914113 0.000000 0.900E-12 -153.7596073824 0.000000 0.662E-09 + 10 -153.9254914113 -0.000000 0.683E-13 -153.7596073833 0.000000 0.483E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.515751 GB ] [ VIRT MEM : 9.047852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.479538 s ] [ CPU TIME: 7182.491430 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.502682 GB ] [ VIRT MEM : 9.029610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.481609 s ] [ CPU TIME: 7182.640899 s ] <<<<< .. + +* Energy of state 1 -153.9254914113431 +* S^2 of state 1 -0.1152953561312890E-11 +* Energy of state 2 -153.7596073833060 +* S^2 of state 2 0.2924262316601517E-09 +* Saved determinants 26962 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2737004 2.839131 + # Total weight 0.2737004 3.370678 + +.. >>>>> [ RES MEM : 3.494392 GB ] [ VIRT MEM : 9.017399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.404179 s ] [ CPU TIME: 7218.718445 s ] <<<<< .. + +* Number of generators 26922 + +.. >>>>> [ RES MEM : 3.494392 GB ] [ VIRT MEM : 9.017399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.404526 s ] [ CPU TIME: 7218.744331 s ] <<<<< .. + +* Number of selectors 26922 +* Number of comb teeth 93 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9254914113431 +* PT2 Energy denominator -153.7596073833060 + +.. >>>>> [ RES MEM : 3.501179 GB ] [ VIRT MEM : 9.023090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.425299 s ] [ CPU TIME: 7220.234610 s ] <<<<< .. + +* Number of generators 26818 + +.. >>>>> [ RES MEM : 3.501179 GB ] [ VIRT MEM : 9.023090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.425638 s ] [ CPU TIME: 7220.259818 s ] <<<<< .. + +* Number of selectors 26818 +* Number of comb teeth 91 +* pt2_n_tasks_max 3 +* Number of tasks 27518 +* Number of fragmented tasks 350 +* Number of threads for PT2 72 +* Memory (Gb) 0.3139745178073645 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2235318271 0.894E-03 1.0847337369 0.0932306265 12.2317 + 9 -154.2236782716 0.497E-03 1.0824057711 0.0934210782 13.3256 + 10 -154.2235288240 0.488E-03 1.0819719944 0.0933695484 14.7485 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.978603 GB ] [ VIRT MEM : 9.445621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.689558 s ] [ CPU TIME: 8376.128493 s ] <<<<< .. + +* Number of generators 26906 + +.. >>>>> [ RES MEM : 3.978603 GB ] [ VIRT MEM : 9.445621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.689925 s ] [ CPU TIME: 8376.154602 s ] <<<<< .. + +* Number of selectors 26906 +* Number of comb teeth 94 +* pt2_n_tasks_max 3 +* Number of tasks 27564 +* Number of fragmented tasks 329 +* Number of threads for PT2 72 +* Memory (Gb) 0.3139789574593306 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0481045798 0.103E-02 1.0862706655 0.0863462821 12.6112 + 8 -154.0492951358 0.471E-03 1.0919338190 0.0866513596 13.7560 + 9 -154.0493329340 0.394E-03 1.0920945064 0.0866650357 14.9461 + 12 -154.0490990476 0.310E-03 1.0911643812 0.0866011571 16.7870 +========== ================= =========== =============== =============== ================= + n_d = 38130 + Using pt2-matching weight in selection + # PT2 weight 0.2737004 2.839131 + # Total weight 0.2737004 3.370678 + +.. >>>>> [ RES MEM : 4.049419 GB ] [ VIRT MEM : 9.517529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.878167 s ] [ CPU TIME: 9599.637025 s ] <<<<< .. + +* Number of generators 26922 + +.. >>>>> [ RES MEM : 4.049419 GB ] [ VIRT MEM : 9.517529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.878521 s ] [ CPU TIME: 9599.662214 s ] <<<<< .. + +* Number of selectors 26922 +* Number of comb teeth 93 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.3624670 2.143841 + # Total weight 0.3624670 2.545214 +* Correlation ratio 0.4920477494778731 + +Summary at N_det = 26962 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.92549141 -153.75960738 +# Excit. (au) 0.00000000 0.16588403 +# Excit. (eV) 0.00000000 4.51393608 +# PT2 -0.29844431 0.00041629 -0.28949166 0.00030970 +# rPT2 -0.27293637 0.00038071 -0.26641943 0.00028502 +# +# E+PT2 -154.22393572 0.00041629 -154.04909905 0.00030970 +# E+rPT2 -154.19842778 0.00038071 -154.02602682 0.00028502 +# Excit. (au) 0.00000000 0.00058873 0.17483667 0.00051886 +# Excit. (eV) 0.00000000 0.01602015 4.75754996 0.01411891 +# ============ ============================= ============================= + + N_det = 26962 + N_states = 2 + N_sop = 5606 + + * State 1 + < S^2 > = -1.152953561312890E-012 + E = -153.925491411343 + Variance = 1.08403833181334 + PT norm = 0.305708123997244 + PT2 = -0.298444305711013 + rPT2 = -0.272936366915048 + E+PT2 = -154.223935717054 +/- 4.162945796632580E-004 + E+rPT2 = -154.198427778258 +/- 3.807140158664580E-004 + + * State 2 + < S^2 > = 2.924262316601517E-010 + E = -153.759607383306 + Variance = 1.09116438123568 + PT norm = 0.294280745360607 + PT2 = -0.289491664319837 + rPT2 = -0.266419433138760 + E+PT2 = -154.049099047626 +/- 3.097012924700236E-004 + E+rPT2 = -154.026026816445 +/- 2.850183716897825E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.165884028037112 4.51393608337572 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.174836669428289 4.75754995925841 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172400961813395 4.69127095324728 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.395376895467 + Vee = 148.891295873789 + Vecp = 0.000000000000000E+000 + T = 153.740017830294 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.956981808415 + Vee = 147.726115745428 + Vecp = 0.000000000000000E+000 + T = 153.632686899640 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2805 -154.29212362 + -0.3343 -154.25405808 + -0.3769 -154.25190204 + -0.4068 -154.25528233 + -0.4277 -154.25757133 + -0.4426 -154.25876716 + -0.4534 -154.25898441 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3845 -154.08076541 0.21135821 5.75135219 + -0.4164 -154.08932395 0.16473413 4.48264587 + -0.4234 -154.09310383 0.15879821 4.32112102 + -0.2907 -153.67550137 0.57978096 15.77664978 + -0.1897 -153.40592366 0.85164767 23.17452259 + -0.1091 -153.35368939 0.90507777 24.62843024 + -0.2011 -153.31582210 0.94316231 25.66476362 + =========== =================== =================== =================== + +* Number of unique alpha determinants 12008 +* Number of unique beta determinants 12008 + +.. >>>>> [ RES MEM : 4.064617 GB ] [ VIRT MEM : 9.534161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.301487 s ] [ CPU TIME: 9629.888255 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 65081 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1219087131321430 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9254910914 0.000000 0.118E-02 -153.7594786841 0.000070 0.329E-01 + 2 -153.9318009787 0.000000 0.428E-03 -153.8545613152 0.000003 0.446E-02 + 3 -153.9321014593 0.000000 0.474E-04 -153.8569642174 0.000001 0.500E-03 + 4 -153.9321840862 0.000000 0.649E-05 -153.8577842476 0.000002 0.819E-04 + 5 -153.9321937486 0.000000 0.735E-06 -153.8578972957 0.000001 0.155E-04 + 6 -153.9321944248 0.000000 0.247E-07 -153.8579062191 0.000000 0.379E-06 + 7 -153.9321944672 0.000000 0.143E-08 -153.8579068192 0.000000 0.234E-07 + 8 -153.9321944696 0.000000 0.748E-10 -153.8579068547 0.000000 0.140E-08 + 9 -153.9321944697 0.000000 0.552E-11 -153.8579068569 0.000000 0.134E-09 + 10 -153.9321944697 0.000000 0.447E-12 -153.8579068571 0.000000 0.136E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.136696 GB ] [ VIRT MEM : 9.610039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.804113 s ] [ CPU TIME: 9881.447202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.104752 GB ] [ VIRT MEM : 9.566086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.808408 s ] [ CPU TIME: 9881.756425 s ] <<<<< .. + +* Energy of state 1 -153.9321944696965 +* S^2 of state 1 0.2142303780003243E-11 +* Energy of state 2 -153.8579068571183 +* S^2 of state 2 0.4289669507051282E-10 +* Saved determinants 65081 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3624670 2.143841 + # Total weight 0.3624670 2.448284 + +.. >>>>> [ RES MEM : 4.080357 GB ] [ VIRT MEM : 9.535923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.050709 s ] [ CPU TIME: 9932.150778 s ] <<<<< .. + +* Number of generators 64993 + +.. >>>>> [ RES MEM : 4.080357 GB ] [ VIRT MEM : 9.535923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.051148 s ] [ CPU TIME: 9932.182860 s ] <<<<< .. + +* Number of selectors 64993 +* Number of comb teeth 96 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9321944696965 +* PT2 Energy denominator -153.8579068571183 + +.. >>>>> [ RES MEM : 4.095989 GB ] [ VIRT MEM : 9.551037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.089660 s ] [ CPU TIME: 9934.947698 s ] <<<<< .. + +* Number of generators 64829 + +.. >>>>> [ RES MEM : 4.095989 GB ] [ VIRT MEM : 9.551037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.090091 s ] [ CPU TIME: 9934.979290 s ] <<<<< .. + +* Number of selectors 64829 +* Number of comb teeth 93 +* pt2_n_tasks_max 7 +* Number of tasks 72248 +* Number of fragmented tasks 5159 +* Number of threads for PT2 72 +* Memory (Gb) 0.7330126867815853 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2157673998 0.118E-02 1.0466779751 0.0873779555 15.8400 + 5 -154.2148310122 0.873E-03 1.0421421319 0.0871740993 19.9769 + 6 -154.2160781509 0.150E-02 1.0480150369 0.0874674052 21.8839 + 9 -154.2159750814 0.959E-03 1.0474521346 0.0874407842 24.2274 + 12 -154.2155829895 0.728E-03 1.0454397302 0.0873588231 25.8282 + 13 -154.2156000131 0.669E-03 1.0452741136 0.0873708244 27.3338 + 15 -154.2153261154 0.593E-03 1.0440613893 0.0873097913 30.5650 + 21 -154.2156857372 0.452E-03 1.0455389521 0.0873998931 32.4575 + 25 -154.2154802981 0.401E-03 1.0446767674 0.0873454640 36.5066 + 27 -154.2155548650 0.359E-03 1.0450130990 0.0873656905 37.6156 + 28 -154.2156432220 0.357E-03 1.0452926490 0.0873923029 39.2493 + 30 -154.2157347263 0.343E-03 1.0456315154 0.0874179647 43.8417 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.951340 GB ] [ VIRT MEM : 10.258411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.265964 s ] [ CPU TIME: 13073.789349 s ] <<<<< .. + +* Number of generators 64982 + +.. >>>>> [ RES MEM : 4.951340 GB ] [ VIRT MEM : 10.258411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.266412 s ] [ CPU TIME: 13073.822190 s ] <<<<< .. + +* Number of selectors 64982 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 80532 +* Number of fragmented tasks 12885 +* Number of threads for PT2 72 +* Memory (Gb) 0.7330204588919877 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0592780505 0.451E-03 0.8273779265 0.0556350503 16.4451 + 4 -154.0591839542 0.442E-03 0.8251829945 0.0556868797 17.6925 + 5 -154.0598892992 0.814E-03 0.8289367669 0.0558257410 21.6440 + 6 -154.0591026712 0.965E-03 0.8247096731 0.0556740812 23.2741 + 7 -154.0592066484 0.823E-03 0.8257564348 0.0556922429 25.9753 + 10 -154.0586608725 0.645E-03 0.8240658450 0.0555462821 28.0266 + 12 -154.0589901158 0.588E-03 0.8257613960 0.0556225110 32.1745 + 15 -154.0588963589 0.467E-03 0.8259824172 0.0555747072 35.7779 + 18 -154.0587713221 0.397E-03 0.8253034789 0.0555499992 37.6835 + 20 -154.0585801019 0.371E-03 0.8248150994 0.0554877274 38.7541 + 21 -154.0585935528 0.353E-03 0.8247230056 0.0554955352 40.7515 + 24 -154.0585405102 0.303E-03 0.8250950497 0.0554533725 43.1075 +========== ================= =========== =============== =============== ================= + n_d = 92038 + Using pt2-matching weight in selection + # PT2 weight 0.3624670 2.143841 + # Total weight 0.3624670 2.448284 + +.. >>>>> [ RES MEM : 5.219643 GB ] [ VIRT MEM : 10.526089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.499656 s ] [ CPU TIME: 16229.070292 s ] <<<<< .. + +* Number of generators 64993 + +.. >>>>> [ RES MEM : 5.219643 GB ] [ VIRT MEM : 10.526089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.500106 s ] [ CPU TIME: 16229.102611 s ] <<<<< .. + +* Number of selectors 64993 +* Number of comb teeth 96 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 0.8419243 0.7635068 + # Total weight 0.8419243 0.8719311 +* Correlation ratio 0.5097148542967646 + +Summary at N_det = 65081 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.93219447 -153.85790686 +# Excit. (au) 0.00000000 0.07428761 +# Excit. (eV) 0.00000000 2.02146969 +# PT2 -0.28355625 0.00033213 -0.20063365 0.00030261 +# rPT2 -0.26075976 0.00030543 -0.19009239 0.00028671 +# +# E+PT2 -154.21575072 0.00033213 -154.05854051 0.00030261 +# E+rPT2 -154.19295423 0.00030543 -154.04799925 0.00028671 +# Excit. (au) 0.00000000 0.00046970 0.15721021 0.00044932 +# Excit. (eV) 0.00000000 0.01278130 4.27790939 0.01222650 +# ============ ============================= ============================= + + N_det = 65081 + N_states = 2 + N_sop = 12573 + + * State 1 + < S^2 > = 2.142303780003243E-012 + E = -153.932194469697 + Variance = 1.04569278491068 + PT norm = 0.295674418069023 + PT2 = -0.283556250773539 + rPT2 = -0.260759756331040 + E+PT2 = -154.215750720470 +/- 3.321309120754764E-004 + E+rPT2 = -154.192954226028 +/- 3.054292595086364E-004 + + * State 2 + < S^2 > = 4.289669507051282E-011 + E = -153.857906857118 + Variance = 0.825095049729289 + PT norm = 0.235485397680741 + PT2 = -0.200633653044699 + rPT2 = -0.190092388984937 + E+PT2 = -154.058540510163 +/- 3.026107854381206E-004 + E+rPT2 = -154.047999246103 +/- 2.867116571103103E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.428761257824590E-002 2.02146969140247 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.157210210307086 4.27790938872957 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.144954979924336 3.94442745385394 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.250825989876 + Vee = 148.736759556709 + Vecp = 0.000000000000000E+000 + T = 153.743300183431 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.633608607568 + Vee = 147.329216635986 + Vecp = 0.000000000000000E+000 + T = 153.607913334423 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2729 -154.07573917 + -0.2805 -154.14834410 + -0.3343 -154.23428184 + -0.3769 -154.24018038 + -0.4068 -154.24566573 + -0.4277 -154.24898477 + -0.4426 -154.25086048 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2664 -154.10272155 -0.02698238 -0.73422834 + -0.3845 -154.09115343 0.05719066 1.55623778 + -0.4164 -154.09418710 0.14009474 3.81217348 + -0.4234 -154.09589162 0.14428876 3.92629862 + -0.2907 -153.95153956 0.29412616 8.00358362 + -0.1897 -153.67898457 0.57000020 15.51050150 + -0.1091 -153.51135942 0.73950107 20.12285685 + =========== =================== =================== =================== + +* Number of unique beta determinants 26873 +* Number of unique alpha determinants 26873 + +.. >>>>> [ RES MEM : 5.263195 GB ] [ VIRT MEM : 10.567184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.595004 s ] [ CPU TIME: 16364.295758 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 157120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2878846600651741 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9321945947 0.000000 0.444E-01 -153.8579100931 0.000002 0.204E-01 + 2 -154.0610309212 0.000004 0.395E-02 -153.9157906468 0.000001 0.750E-03 + 3 -154.0634891452 0.000001 0.151E-03 -153.9163678200 0.000000 0.778E-04 + 4 -154.0637418177 0.000000 0.647E-05 -153.9164464798 0.000000 0.770E-05 + 5 -154.0637550228 0.000000 0.386E-06 -153.9164557259 0.000000 0.122E-05 + 6 -154.0637557922 0.000000 0.214E-07 -153.9164577734 0.000000 0.100E-06 + 7 -154.0637558341 0.000000 0.105E-08 -153.9164579649 0.000000 0.646E-08 + 8 -154.0637558361 0.000000 0.561E-10 -153.9164579768 0.000000 0.371E-09 + 9 -154.0637558362 0.000000 0.336E-11 -153.9164579774 0.000000 0.228E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.460522 GB ] [ VIRT MEM : 10.803719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.402801 s ] [ CPU TIME: 17351.187071 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.390408 GB ] [ VIRT MEM : 10.698242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.415200 s ] [ CPU TIME: 17352.078362 s ] <<<<< .. + +* Energy of state 1 -154.0637558361625 +* S^2 of state 1 0.7193441225417018E-11 +* Energy of state 2 -153.9164579774364 +* S^2 of state 2 0.6995646668208026E-10 +* Saved determinants 157120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8419243 0.7635068 + # Total weight 0.8419243 0.8585969 + +.. >>>>> [ RES MEM : 5.297031 GB ] [ VIRT MEM : 10.599796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.059881 s ] [ CPU TIME: 17417.107750 s ] <<<<< .. + +* Number of generators 156884 + +.. >>>>> [ RES MEM : 5.297031 GB ] [ VIRT MEM : 10.599796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.060564 s ] [ CPU TIME: 17417.156028 s ] <<<<< .. + +* Number of selectors 156884 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* PT2 Energy denominator -154.0637558361625 +* PT2 Energy denominator -153.9164579774364 + +.. >>>>> [ RES MEM : 5.352741 GB ] [ VIRT MEM : 10.657658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.178840 s ] [ CPU TIME: 17425.414073 s ] <<<<< .. + +* Number of generators 156139 + +.. >>>>> [ RES MEM : 5.352741 GB ] [ VIRT MEM : 10.657658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.179529 s ] [ CPU TIME: 17425.462675 s ] <<<<< .. + +* Number of selectors 156139 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 204742 +* Number of fragmented tasks 12749 +* Number of threads for PT2 72 +* Memory (Gb) 1.744739579148590 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2269928253 0.190E-02 0.7041347749 0.0427642962 23.5173 + 4 -154.2264878875 0.111E-02 0.7030293273 0.0426021584 26.3081 + 6 -154.2265504921 0.808E-03 0.7030198776 0.0426240259 28.2811 + 7 -154.2269814979 0.772E-03 0.7058225098 0.0427044415 30.4333 + 8 -154.2275905539 0.917E-03 0.7096507114 0.0428107613 32.6296 + 9 -154.2275261453 0.805E-03 0.7100634378 0.0427752910 33.7781 + 10 -154.2275000900 0.717E-03 0.7102551300 0.0427597277 37.9921 + 12 -154.2278031828 0.629E-03 0.7112849790 0.0428394151 40.1671 + 14 -154.2278186179 0.518E-03 0.7116786898 0.0428245380 54.0241 + 17 -154.2276260575 0.466E-03 0.7103287771 0.0427990529 56.3621 + 24 -154.2277352554 0.419E-03 0.7113117578 0.0428065546 58.9781 + 27 -154.2277310901 0.371E-03 0.7112916116 0.0428021595 61.0591 + 29 -154.2276900641 0.361E-03 0.7109430787 0.0427970409 72.3418 + 36 -154.2276972135 0.311E-03 0.7110290295 0.0427927482 76.2254 + 40 -154.2277033753 0.276E-03 0.7111012800 0.0427935623 77.3050 + 41 -154.2277259150 0.270E-03 0.7111695093 0.0427986668 79.3968 + 43 -154.2277384586 0.257E-03 0.7114658828 0.0427924235 81.1167 + 45 -154.2277660735 0.245E-03 0.7115833588 0.0428012004 83.2712 + 46 -154.2277817573 0.240E-03 0.7116821034 0.0428040934 85.0794 + 49 -154.2276903311 0.227E-03 0.7114778464 0.0427737329 97.5332 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.871010 GB ] [ VIRT MEM : 10.838280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.420592 s ] [ CPU TIME: 24412.674645 s ] <<<<< .. + +* Number of generators 156799 + +.. >>>>> [ RES MEM : 5.871010 GB ] [ VIRT MEM : 10.838280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.421268 s ] [ CPU TIME: 24412.722922 s ] <<<<< .. + +* Number of selectors 156799 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 219718 +* Number of fragmented tasks 18529 +* Number of threads for PT2 72 +* Memory (Gb) 1.744772205986083 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0563591659 0.393E-03 0.6471430908 0.0341069915 29.9201 + 4 -154.0570209435 0.736E-03 0.6476059503 0.0343748782 32.3704 + 5 -154.0570358785 0.512E-03 0.6471001628 0.0344043688 36.7185 + 7 -154.0570665862 0.637E-03 0.6462768090 0.0344416694 43.8278 + 9 -154.0565660051 0.687E-03 0.6432157525 0.0343447844 48.7734 + 11 -154.0563205377 0.566E-03 0.6400250268 0.0343620342 52.6906 + 13 -154.0564536159 0.484E-03 0.6405871024 0.0343973688 56.4865 + 14 -154.0564243958 0.448E-03 0.6402565091 0.0343961578 59.1194 + 17 -154.0565739227 0.415E-03 0.6413291782 0.0344100299 63.5446 + 19 -154.0565438322 0.389E-03 0.6411118107 0.0344053995 64.6777 + 20 -154.0565025691 0.382E-03 0.6412943187 0.0343843045 67.4394 + 21 -154.0566144100 0.380E-03 0.6418211995 0.0344087024 69.7226 + 22 -154.0566116387 0.362E-03 0.6420624352 0.0343970560 74.6994 + 24 -154.0566051982 0.327E-03 0.6420126982 0.0343923274 77.5814 + 27 -154.0565954735 0.305E-03 0.6417855131 0.0343944823 80.0905 + 28 -154.0566029468 0.266E-03 0.6416845821 0.0344034088 81.5796 + 29 -154.0566955978 0.273E-03 0.6421325882 0.0344234406 85.0867 + 31 -154.0566969642 0.290E-03 0.6424421184 0.0344125191 86.9616 + 32 -154.0565754641 0.289E-03 0.6419524552 0.0343829590 89.8907 + 34 -154.0564444776 0.295E-03 0.6414992234 0.0343455562 94.2137 +========== ================= =========== =============== =============== ================= + n_d = 222201 + Using pt2-matching weight in selection + # PT2 weight 0.8419243 0.7635068 + # Total weight 0.8419243 0.8585969 + +.. >>>>> [ RES MEM : 5.652729 GB ] [ VIRT MEM : 10.608891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.409295 s ] [ CPU TIME: 31172.388237 s ] <<<<< .. + +* Number of generators 156884 + +.. >>>>> [ RES MEM : 5.652729 GB ] [ VIRT MEM : 10.608891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.409957 s ] [ CPU TIME: 31172.434946 s ] <<<<< .. + +* Number of selectors 156884 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 + Using pt2-matching weight in selection + # PT2 weight 2.123039 0.3774374 + # Total weight 2.123039 0.4244449 +* Correlation ratio 0.7192000577541670 + +Summary at N_det = 157120 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06375584 -153.91645798 +# Excit. (au) 0.00000000 0.14729786 +# Excit. (eV) 0.00000000 4.00818046 +# PT2 -0.16393449 0.00022690 -0.13998650 0.00029460 +# rPT2 -0.15721003 0.00021759 -0.13533823 0.00028482 +# +# E+PT2 -154.22769033 0.00022690 -154.05644448 0.00029460 +# E+rPT2 -154.22096587 0.00021759 -154.05179621 0.00028482 +# Excit. (au) 0.00000000 0.00032088 0.17124585 0.00037185 +# Excit. (eV) 0.00000000 0.00873156 4.65983884 0.01011856 +# ============ ============================= ============================= + + N_det = 157120 + N_states = 2 + N_sop = 29233 + + * State 1 + < S^2 > = 7.193441225417018E-012 + E = -154.063755836162 + Variance = 0.711477846386621 + PT norm = 0.206818115620076 + PT2 = -0.163934494900235 + rPT2 = -0.157210034852603 + E+PT2 = -154.227690331063 +/- 2.268955374215268E-004 + E+rPT2 = -154.220965871015 +/- 2.175884664642797E-004 + + * State 2 + < S^2 > = 6.995646668208026E-011 + E = -153.916457977436 + Variance = 0.641499223370179 + PT norm = 0.185325541239761 + PT2 = -0.139986500213294 + rPT2 = -0.135338233310280 + E+PT2 = -154.056444477650 +/- 2.946031436319923E-004 + E+rPT2 = -154.051796210747 +/- 2.848208143360830E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.147297858726063 4.00818045821024 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.171245853413003 4.65983884040052 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.169169660268381 4.60334272523823 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.427464840772 + Vee = 148.685331627261 + Vecp = 0.000000000000000E+000 + T = 153.839805597308 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.441566649017 + Vee = 147.065433859490 + Vecp = 0.000000000000000E+000 + T = 153.621103032050 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2608 -154.26349338 + -0.2729 -154.25577194 + -0.2805 -154.25378957 + -0.3343 -154.25110822 + -0.3769 -154.24952756 + -0.4068 -154.25049077 + -0.4277 -154.25163018 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1901 -154.06118133 0.20231205 5.50519333 + -0.2664 -154.08186511 0.17390683 4.73224784 + -0.3845 -154.08353606 0.17025352 4.63283597 + -0.4164 -154.08642865 0.16467957 4.48116113 + -0.4234 -154.08794317 0.16158440 4.39693711 + -0.2907 -154.02915247 0.22133831 6.02292441 + -0.1897 -153.84979028 0.40183990 10.93462496 + =========== =================== =================== =================== + +* Number of unique beta determinants 61337 +* Number of unique alpha determinants 61337 + +.. >>>>> [ RES MEM : 5.780552 GB ] [ VIRT MEM : 10.736786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 479.040007 s ] [ CPU TIME: 31663.652475 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 379253 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6842901930212975 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0637379003 0.000011 0.252E-01 -153.9164289625 0.000016 0.100E-01 + 2 -154.1469287063 0.000002 0.128E-02 -153.9497674413 0.000001 0.142E-02 + 3 -154.1480430305 0.000000 0.116E-03 -153.9507802287 0.000000 0.196E-03 + 4 -154.1481810776 0.000000 0.371E-05 -153.9512005429 0.000000 0.810E-04 + 5 -154.1481881737 0.000000 0.239E-06 -153.9513042977 0.000000 0.448E-05 + 6 -154.1481886390 0.000000 0.210E-07 -153.9513120146 0.000000 0.404E-06 + 7 -154.1481886806 0.000000 0.156E-08 -153.9513126864 0.000000 0.362E-07 + 8 -154.1481886839 0.000000 0.111E-09 -153.9513127517 0.000000 0.409E-08 + 9 -154.1481886841 0.000000 0.710E-11 -153.9513127584 0.000000 0.370E-09 + 10 -154.1481886841 0.000000 0.427E-12 -153.9513127590 0.000000 0.301E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.169659 GB ] [ VIRT MEM : 11.193813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.620908 s ] [ CPU TIME: 36154.729558 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.813625 GB ] [ VIRT MEM : 10.768997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.666981 s ] [ CPU TIME: 36158.040525 s ] <<<<< .. + +* Energy of state 1 -154.1481886841307 +* S^2 of state 1 0.3159089659150938E-13 +* Energy of state 2 -153.9513127590007 +* S^2 of state 2 0.3927021753045043E-10 +* Saved determinants 379253 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.123039 0.3774374 + # Total weight 2.123039 0.4384574 + +.. >>>>> [ RES MEM : 5.743847 GB ] [ VIRT MEM : 10.695000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.075921 s ] [ CPU TIME: 36268.413903 s ] <<<<< .. + +* Number of generators 378052 + +.. >>>>> [ RES MEM : 5.743847 GB ] [ VIRT MEM : 10.695000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.077067 s ] [ CPU TIME: 36268.496669 s ] <<<<< .. + +* Number of selectors 378052 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* PT2 Energy denominator -154.1481886841307 +* PT2 Energy denominator -153.9513127590007 + +.. >>>>> [ RES MEM : 5.868996 GB ] [ VIRT MEM : 10.821423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.472236 s ] [ CPU TIME: 36296.484118 s ] <<<<< .. + +* Number of generators 374396 + +.. >>>>> [ RES MEM : 5.868996 GB ] [ VIRT MEM : 10.821423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.473388 s ] [ CPU TIME: 36296.566384 s ] <<<<< .. + +* Number of selectors 374396 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 537118 +* Number of fragmented tasks 24218 +* Number of threads for PT2 72 +* Memory (Gb) 4.186413492709399 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2385595090 0.197E-02 0.4757247054 0.0188875208 47.7655 + 4 -154.2369822542 0.221E-02 0.4651781142 0.0186322796 57.0219 + 5 -154.2370098055 0.166E-02 0.4644309465 0.0186684921 59.6544 + 6 -154.2370940754 0.134E-02 0.4647045231 0.0186823679 64.5384 + 7 -154.2373707079 0.116E-02 0.4653800092 0.0187764188 70.3182 + 10 -154.2376516255 0.864E-03 0.4677739053 0.0188260538 79.1566 + 12 -154.2377586686 0.732E-03 0.4685387124 0.0188560450 89.2105 + 14 -154.2378082876 0.686E-03 0.4686958289 0.0188619243 91.6634 + 15 -154.2377723918 0.638E-03 0.4684457752 0.0188549828 98.0428 + 17 -154.2377029997 0.564E-03 0.4682414819 0.0188373569 99.6434 + 18 -154.2376004275 0.542E-03 0.4674702789 0.0188253163 100.9025 + 19 -154.2375678969 0.522E-03 0.4673638506 0.0188103109 112.0437 + 21 -154.2374574535 0.479E-03 0.4669458283 0.0187823601 114.4494 + 22 -154.2375264208 0.462E-03 0.4673061571 0.0187948006 116.6065 + 23 -154.2375111540 0.441E-03 0.4674265791 0.0187800464 123.5545 + 24 -154.2377083122 0.467E-03 0.4685141520 0.0188198922 127.7884 + 28 -154.2377334371 0.391E-03 0.4684492469 0.0188276744 134.5118 + 30 -154.2378430559 0.374E-03 0.4690753143 0.0188463237 145.2904 + 33 -154.2378045490 0.361E-03 0.4688308739 0.0188385757 146.7734 + 34 -154.2378362361 0.351E-03 0.4689125547 0.0188458548 157.7063 + 35 -154.2377210412 0.360E-03 0.4681688715 0.0188271903 162.6525 + 39 -154.2375821383 0.341E-03 0.4669393286 0.0188135489 163.9934 + 41 -154.2375601695 0.325E-03 0.4665789459 0.0188170681 176.0927 + 43 -154.2375585897 0.313E-03 0.4667194580 0.0188116305 178.3184 + 44 -154.2375594898 0.306E-03 0.4667835414 0.0188117504 183.2965 + 46 -154.2377097819 0.305E-03 0.4676044105 0.0188390017 184.9154 + 47 -154.2378107799 0.315E-03 0.4684645400 0.0188493095 192.1434 + 49 -154.2378012880 0.302E-03 0.4684148561 0.0188458754 195.5710 + 51 -154.2377903486 0.298E-03 0.4685484066 0.0188368513 199.6103 + 52 -154.2378462701 0.298E-03 0.4688980355 0.0188474512 208.6304 + 58 -154.2379475674 0.281E-03 0.4693502222 0.0188687195 214.6244 + 61 -154.2380553243 0.269E-03 0.4698502543 0.0188923730 216.2928 + 63 -154.2380920080 0.263E-03 0.4700029008 0.0189011508 222.7144 + 65 -154.2381088046 0.258E-03 0.4700994842 0.0189038786 225.9113 + 68 -154.2380404498 0.251E-03 0.4694998185 0.0188986352 227.3715 + 69 -154.2380031243 0.250E-03 0.4693222094 0.0188910494 230.9815 + 70 -154.2380840727 0.228E-03 0.4695810124 0.0189135059 235.6554 + 73 -154.2380242351 0.223E-03 0.4691108668 0.0189061202 238.4215 + 76 -154.2380179468 0.220E-03 0.4691012006 0.0189033938 240.7265 + 77 -154.2380371846 0.218E-03 0.4691559684 0.0189083499 250.1598 + 80 -154.2380190522 0.211E-03 0.4690992034 0.0189030354 253.4824 + 82 -154.2380007866 0.205E-03 0.4689753958 0.0188998339 259.2758 + 85 -154.2380121950 0.201E-03 0.4691656520 0.0188988917 265.7214 + 86 -154.2380000315 0.199E-03 0.4690750244 0.0188972007 270.0964 + 87 -154.2380050489 0.197E-03 0.4691204548 0.0188970102 275.9185 + 92 -154.2380162085 0.191E-03 0.4693886267 0.0188932990 282.7925 + 96 -154.2380275146 0.186E-03 0.4695258520 0.0188930889 284.6865 + 98 -154.2380511611 0.183E-03 0.4696331166 0.0188980429 288.8723 + 101 -154.2380772310 0.183E-03 0.4698000300 0.0189022682 292.8316 + 103 -154.2380823351 0.179E-03 0.4699101919 0.0189003038 294.1631 + 104 -154.2380917797 0.180E-03 0.4700064302 0.0188997305 304.9487 + 109 -154.2381191772 0.172E-03 0.4702960743 0.0189023271 306.0452 + 113 -154.2380963903 0.168E-03 0.4701900651 0.0188970876 328.2591 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.903206 GB ] [ VIRT MEM : 11.388256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 879.615307 s ] [ CPU TIME: 59852.528359 s ] <<<<< .. + +* Number of generators 377671 + +.. >>>>> [ RES MEM : 6.903206 GB ] [ VIRT MEM : 11.388256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 879.616481 s ] [ CPU TIME: 59852.612242 s ] <<<<< .. + +* Number of selectors 377671 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 528339 +* Number of fragmented tasks 25308 +* Number of threads for PT2 72 +* Memory (Gb) 4.186575391031802 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0652494768 0.260E-02 0.5612559070 0.0258101738 56.6639 + 5 -154.0650993512 0.154E-02 0.5593404376 0.0258331386 63.7761 + 6 -154.0653257946 0.114E-02 0.5600612336 0.0259050728 69.1769 + 7 -154.0655912534 0.997E-03 0.5624350314 0.0259145668 77.1892 + 8 -154.0660150343 0.943E-03 0.5636484971 0.0260327019 82.8939 + 9 -154.0664843887 0.940E-03 0.5668779617 0.0260970573 88.4443 + 11 -154.0665446912 0.745E-03 0.5671305155 0.0260928588 92.0775 + 12 -154.0671027548 0.887E-03 0.5698584470 0.0262121812 98.2484 + 13 -154.0671507819 0.798E-03 0.5702408946 0.0262215097 101.6690 + 14 -154.0672665282 0.747E-03 0.5702291732 0.0262661126 104.1829 + 15 -154.0671158152 0.646E-03 0.5688797974 0.0262557077 116.9879 + 18 -154.0672863001 0.562E-03 0.5702095239 0.0262823636 135.9239 + 24 -154.0675114608 0.461E-03 0.5715608664 0.0263141042 137.7189 + 25 -154.0674845737 0.421E-03 0.5711413998 0.0263154311 143.4520 + 27 -154.0674861038 0.390E-03 0.5709570243 0.0263267120 152.8369 + 29 -154.0673500137 0.375E-03 0.5701580680 0.0262995233 164.5000 + 31 -154.0674163830 0.352E-03 0.5699554898 0.0263301942 173.2687 + 34 -154.0671662275 0.366E-03 0.5687249551 0.0262824669 184.0282 + 41 -154.0669238992 0.331E-03 0.5671329646 0.0262393535 189.5699 + 43 -154.0670326433 0.325E-03 0.5677391167 0.0262565157 196.7929 + 44 -154.0671383782 0.315E-03 0.5684385378 0.0262769389 200.0679 + 45 -154.0671316565 0.308E-03 0.5681556290 0.0262829395 203.3819 + 47 -154.0670812898 0.281E-03 0.5678235713 0.0262736097 209.2939 + 49 -154.0671099816 0.271E-03 0.5678015533 0.0262846255 213.8819 + 50 -154.0671346345 0.266E-03 0.5680044102 0.0262864598 216.2375 + 54 -154.0670932793 0.248E-03 0.5673873500 0.0262913359 219.4369 + 55 -154.0671002681 0.244E-03 0.5673659270 0.0262935747 223.0409 + 58 -154.0670500472 0.234E-03 0.5670779008 0.0262825406 227.6529 + 61 -154.0670218180 0.226E-03 0.5669141692 0.0262778480 228.8430 + 62 -154.0669987224 0.223E-03 0.5667393990 0.0262754616 232.4154 + 63 -154.0669981283 0.220E-03 0.5667647574 0.0262738647 235.4305 + 65 -154.0669889537 0.214E-03 0.5665703633 0.0262766910 237.5351 + 67 -154.0669841554 0.206E-03 0.5666783604 0.0262697572 245.8163 + 72 -154.0669379096 0.203E-03 0.5664925392 0.0262574756 252.6260 + 74 -154.0668839802 0.202E-03 0.5662459126 0.0262462895 254.2619 +========== ================= =========== =============== =============== ================= + n_d = 536344 + Using pt2-matching weight in selection + # PT2 weight 2.123039 0.3774374 + # Total weight 2.123039 0.4384574 + +.. >>>>> [ RES MEM : 6.969994 GB ] [ VIRT MEM : 11.293747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1137.015201 s ] [ CPU TIME: 78184.768458 s ] <<<<< .. + +* Number of generators 378052 + +.. >>>>> [ RES MEM : 6.969994 GB ] [ VIRT MEM : 11.293747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1137.016337 s ] [ CPU TIME: 78184.850797 s ] <<<<< .. + +* Number of selectors 378052 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 + Using pt2-matching weight in selection + # PT2 weight 1.243545 0.5941911 + # Total weight 1.243545 0.6902536 +* Correlation ratio 0.8467078151463266 + +Summary at N_det = 379253 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14818868 -153.95131276 +# Excit. (au) 0.00000000 0.19687593 +# Excit. (eV) 0.00000000 5.35726889 +# PT2 -0.08985034 0.00016468 -0.11556406 0.00019896 +# rPT2 -0.08818478 0.00016162 -0.11260886 0.00019388 +# +# E+PT2 -154.23803903 0.00016468 -154.06687682 0.00019896 +# E+rPT2 -154.23637346 0.00016162 -154.06392162 0.00019388 +# Excit. (au) 0.00000000 0.00023289 0.17116221 0.00025827 +# Excit. (eV) 0.00000000 0.00633723 4.65756274 0.00702800 +# ============ ============================= ============================= + + N_det = 379253 + N_states = 2 + N_sop = 64194 + + * State 1 + < S^2 > = 3.159089659150938E-014 + E = -154.148188684131 + Variance = 0.469839466199343 + PT norm = 0.137430723723387 + PT2 = -8.985034287845423E-002 + rPT2 = -8.818477898369124E-002 + E+PT2 = -154.238039027009 +/- 1.646771411279263E-004 + E+rPT2 = -154.236373463114 +/- 1.616245061376904E-004 + + * State 2 + < S^2 > = 3.927021753045043E-011 + E = -153.951312759001 + Variance = 0.566234379742859 + PT norm = 0.161997014581289 + PT2 = -0.115564059556796 + rPT2 = -0.112608861517927 + E+PT2 = -154.066876818557 +/- 1.989648912496929E-004 + E+rPT2 = -154.063921620519 +/- 1.938769715393620E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.196875925130030 5.35726888783770 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.171162208451688 4.65756274418112 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172451842595791 4.69265549039848 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.537375942348 + Vee = 148.639922168571 + Vecp = 0.000000000000000E+000 + T = 153.910693309605 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.718060787135 + Vee = 147.252560544647 + Vecp = 0.000000000000000E+000 + T = 153.675615703446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1572 -154.25605778 + -0.2608 -154.25946546 + -0.2729 -154.25620769 + -0.2805 -154.25530127 + -0.3343 -154.25398221 + -0.3769 -154.25284911 + -0.4068 -154.25298159 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1353 -154.12399493 0.13206285 3.59361463 + -0.1901 -154.08091491 0.17855055 4.85860984 + -0.2664 -154.08693449 0.16927319 4.60616004 + -0.3845 -154.08635386 0.16894741 4.59729494 + -0.4164 -154.08820385 0.16577836 4.51106065 + -0.4234 -154.08926335 0.16358575 4.45139685 + -0.2907 -154.06016420 0.19281739 5.24683055 + =========== =================== =================== =================== + +* Number of unique beta determinants 133581 +* Number of unique alpha determinants 133581 + +.. >>>>> [ RES MEM : 6.822544 GB ] [ VIRT MEM : 11.219570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1158.372094 s ] [ CPU TIME: 79707.905419 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 914511 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.607571132481098 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1476921815 0.000189 0.320E-02 -153.9509742870 0.000254 0.594E-02 + 2 -154.1586106314 0.000002 0.237E-03 -153.9719778011 0.000006 0.193E-02 + 3 -154.1588886883 0.000000 0.398E-04 -153.9734449383 0.000001 0.410E-03 + 4 -154.1589550805 0.000000 0.111E-04 -153.9744266046 0.000003 0.138E-03 + 5 -154.1589704886 0.000000 0.530E-06 -153.9746975502 0.000000 0.127E-04 + 6 -154.1589715034 0.000000 0.365E-07 -153.9747211994 0.000000 0.182E-05 + 7 -154.1589715837 0.000000 0.233E-08 -153.9747245659 0.000000 0.169E-06 + 8 -154.1589715887 0.000000 0.196E-09 -153.9747248664 0.000000 0.140E-07 + 9 -154.1589715891 0.000000 0.209E-10 -153.9747248955 0.000000 0.252E-08 + 10 -154.1589715891 0.000000 0.154E-11 -153.9747248997 0.000000 0.234E-09 + 11 -154.1589715892 0.000000 0.114E-12 -153.9747249002 0.000000 0.229E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.094994 GB ] [ VIRT MEM : 11.574684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1380.135173 s ] [ CPU TIME: 95336.360049 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.195721 GB ] [ VIRT MEM : 10.551723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1380.258509 s ] [ CPU TIME: 95342.797964 s ] <<<<< .. + +* Energy of state 1 -154.1589715891503 +* S^2 of state 1 0.3518423299924488E-11 +* Energy of state 2 -153.9747249002182 +* S^2 of state 2 0.2169647652091992E-10 +* Saved determinants 914511 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.243545 0.5941911 + # Total weight 1.243545 0.7448355 + +.. >>>>> [ RES MEM : 6.028206 GB ] [ VIRT MEM : 10.389301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1394.512381 s ] [ CPU TIME: 95537.288259 s ] <<<<< .. + +* Number of generators 907992 + +.. >>>>> [ RES MEM : 6.028206 GB ] [ VIRT MEM : 10.389301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1394.514692 s ] [ CPU TIME: 95537.454815 s ] <<<<< .. + +* Number of selectors 907992 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 +* PT2 Energy denominator -154.1589715891503 +* PT2 Energy denominator -153.9747249002182 + +.. >>>>> [ RES MEM : 6.348759 GB ] [ VIRT MEM : 10.707245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1395.224249 s ] [ CPU TIME: 95583.943311 s ] <<<<< .. + +* Number of generators 893380 + +.. >>>>> [ RES MEM : 6.348759 GB ] [ VIRT MEM : 10.707245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1395.226503 s ] [ CPU TIME: 95584.105894 s ] <<<<< .. + +* Number of selectors 893380 +* Number of comb teeth 100 +* pt2_n_tasks_max 90 +* Number of tasks 1219448 +* Number of fragmented tasks 26867 +* Number of threads for PT2 72 +* Memory (Gb) 10.06955896541476 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2401033425 0.157E-02 0.4351632778 0.0164122119 120.5818 + 5 -154.2394362243 0.920E-03 0.4347012375 0.0161527143 134.0757 + 6 -154.2396583389 0.716E-03 0.4367372178 0.0161736887 148.1036 + 7 -154.2395616568 0.608E-03 0.4357612857 0.0161671129 154.4958 + 8 -154.2401799061 0.828E-03 0.4401984305 0.0162506084 163.5503 + 9 -154.2403208060 0.741E-03 0.4418296745 0.0162459409 167.2381 + 10 -154.2402982583 0.661E-03 0.4418155085 0.0162271435 199.8156 + 13 -154.2402739890 0.604E-03 0.4420838352 0.0162118105 203.2654 + 14 -154.2402079139 0.562E-03 0.4416928613 0.0161908079 216.1856 + 15 -154.2405821718 0.647E-03 0.4437822876 0.0162595154 225.7836 + 18 -154.2405692375 0.552E-03 0.4434969902 0.0162616274 231.2088 + 19 -154.2405531087 0.522E-03 0.4439504148 0.0162396616 232.6588 + 20 -154.2406690765 0.461E-03 0.4443573300 0.0162678152 253.6347 + 21 -154.2406468648 0.439E-03 0.4437306481 0.0162795519 260.2359 + 22 -154.2407659113 0.435E-03 0.4440795900 0.0163112903 270.0746 + 24 -154.2406529834 0.406E-03 0.4434508087 0.0162882338 281.8156 + 26 -154.2407237078 0.395E-03 0.4439221540 0.0163046562 284.0807 + 27 -154.2406908476 0.368E-03 0.4436883058 0.0163015826 337.4778 + 32 -154.2408519360 0.323E-03 0.4441856036 0.0163495579 351.7357 + 35 -154.2407014973 0.299E-03 0.4433112729 0.0163127724 353.7339 + 37 -154.2407145105 0.287E-03 0.4436695920 0.0163071189 355.0816 + 38 -154.2406455110 0.287E-03 0.4430710049 0.0163014329 375.7688 + 41 -154.2405934168 0.262E-03 0.4427402262 0.0162947008 381.9828 + 42 -154.2405997127 0.256E-03 0.4427469669 0.0162970803 400.8595 + 43 -154.2405849508 0.250E-03 0.4428179624 0.0162878739 415.2277 + 46 -154.2405583491 0.230E-03 0.4427967176 0.0162796324 416.2636 + 47 -154.2404593347 0.246E-03 0.4422961093 0.0162600842 425.7881 + 49 -154.2404722928 0.244E-03 0.4423815869 0.0162626500 428.9236 + 50 -154.2405153156 0.243E-03 0.4426750336 0.0162694721 435.1582 + 51 -154.2405810249 0.247E-03 0.4427995423 0.0162893107 452.2341 + 53 -154.2405449764 0.242E-03 0.4426076305 0.0162825698 470.1666 + 58 -154.2405441154 0.222E-03 0.4427051782 0.0162798009 478.8686 + 60 -154.2405199287 0.220E-03 0.4426504919 0.0162731537 482.0956 + 63 -154.2405932382 0.214E-03 0.4429022733 0.0162924422 490.8586 + 64 -154.2406061217 0.220E-03 0.4430406265 0.0162928275 499.0006 + 69 -154.2405451754 0.227E-03 0.4428364753 0.0162779854 533.1217 + 73 -154.2405130936 0.216E-03 0.4430221182 0.0162591311 547.0836 + 77 -154.2405595564 0.211E-03 0.4435474834 0.0162602025 558.8416 + 80 -154.2404758462 0.211E-03 0.4429165409 0.0162479725 562.2446 + 81 -154.2405116525 0.211E-03 0.4430702758 0.0162562153 568.4313 + 83 -154.2404790623 0.210E-03 0.4427356269 0.0162556454 601.0369 + 92 -154.2404435526 0.195E-03 0.4424088055 0.0162520555 619.2602 + 96 -154.2404715965 0.191E-03 0.4424461847 0.0162599593 626.2491 + 97 -154.2404589725 0.189E-03 0.4423697622 0.0162583823 633.7456 + 98 -154.2404795264 0.183E-03 0.4423937110 0.0162651086 636.0407 + 103 -154.2405189951 0.180E-03 0.4425758401 0.0162734741 639.0416 + 104 -154.2405429998 0.179E-03 0.4427031906 0.0162779684 658.1959 + 105 -154.2405256416 0.179E-03 0.4426364428 0.0162743057 661.4246 + 107 -154.2405387109 0.176E-03 0.4427372679 0.0162765337 665.3254 + 111 -154.2404971218 0.176E-03 0.4424068940 0.0162732657 683.9096 + 118 -154.2404775739 0.168E-03 0.4422931284 0.0162693839 684.9759 + 120 -154.2404959363 0.166E-03 0.4424608482 0.0162713165 700.6389 + 121 -154.2405111109 0.166E-03 0.4425871289 0.0162732942 704.4827 + 123 -154.2405064189 0.164E-03 0.4426380004 0.0162707284 707.5067 + 124 -154.2405210510 0.163E-03 0.4427596929 0.0162721955 732.0453 + 125 -154.2405298734 0.162E-03 0.4427821825 0.0162748715 738.5016 + 127 -154.2405515841 0.161E-03 0.4428046002 0.0162826765 741.2692 + 134 -154.2405663078 0.155E-03 0.4429119734 0.0162853013 748.5589 + 135 -154.2405837433 0.155E-03 0.4431062112 0.0162867531 755.3136 + 137 -154.2405781503 0.156E-03 0.4430020387 0.0162875179 776.6369 + 141 -154.2406009540 0.154E-03 0.4431516968 0.0162903985 781.3115 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.738033 GB ] [ VIRT MEM : 11.988377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2181.111214 s ] [ CPU TIME: 151485.778193 s ] <<<<< .. + +* Number of generators 904267 + +.. >>>>> [ RES MEM : 7.738033 GB ] [ VIRT MEM : 11.988377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2181.124123 s ] [ CPU TIME: 151486.692961 s ] <<<<< .. + +* Number of selectors 904267 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 +* Number of tasks 1257037 +* Number of fragmented tasks 34738 +* Number of threads for PT2 72 +* Memory (Gb) 10.07013556767255 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0775301883 0.569E-03 0.5224098001 0.0223264649 152.4759 + 5 -154.0765092344 0.120E-02 0.5217567868 0.0219529611 161.5859 + 6 -154.0768368200 0.110E-02 0.5210034761 0.0221000304 192.8229 + 9 -154.0767589223 0.869E-03 0.5208821462 0.0220707613 197.5300 + 11 -154.0765697967 0.946E-03 0.5197309705 0.0220329159 207.7170 + 12 -154.0766125629 0.863E-03 0.5198967891 0.0220427970 224.1599 + 13 -154.0768953942 0.843E-03 0.5218124063 0.0220855521 233.0767 + 15 -154.0773187500 0.741E-03 0.5237146531 0.0221862705 246.6639 + 17 -154.0773840076 0.659E-03 0.5236812011 0.0222034253 255.0919 + 20 -154.0772550416 0.591E-03 0.5234008016 0.0221600808 279.9700 + 22 -154.0773581590 0.528E-03 0.5241535935 0.0221676752 316.2229 + 26 -154.0771654961 0.462E-03 0.5230428679 0.0221312151 319.2363 + 27 -154.0771126523 0.439E-03 0.5229654908 0.0221147152 341.9940 + 30 -154.0771559646 0.414E-03 0.5231812812 0.0221260890 346.2299 + 32 -154.0770780253 0.394E-03 0.5230519044 0.0221020079 357.4049 + 33 -154.0769112327 0.381E-03 0.5219056818 0.0220778813 375.1977 + 35 -154.0768261437 0.376E-03 0.5212497873 0.0220727158 378.2272 + 36 -154.0768493252 0.366E-03 0.5214579524 0.0220753918 390.6629 + 37 -154.0768712611 0.367E-03 0.5216021027 0.0220740084 407.1569 + 41 -154.0768486555 0.342E-03 0.5213903803 0.0220733275 421.7282 + 45 -154.0769283626 0.333E-03 0.5219508389 0.0220843761 429.3089 + 46 -154.0768673859 0.331E-03 0.5217216062 0.0220677912 432.9444 + 47 -154.0767342616 0.306E-03 0.5211501795 0.0220363604 461.0963 + 51 -154.0769009058 0.293E-03 0.5225946255 0.0220526211 481.0369 + 52 -154.0769105416 0.289E-03 0.5226083265 0.0220568128 487.7379 + 54 -154.0768904107 0.279E-03 0.5226010583 0.0220511275 506.3210 + 63 -154.0768303498 0.275E-03 0.5226174477 0.0220262664 523.0299 + 68 -154.0769154475 0.260E-03 0.5232458895 0.0220360428 526.1550 + 69 -154.0769666079 0.261E-03 0.5234606700 0.0220480072 561.0970 + 71 -154.0768928086 0.260E-03 0.5229940990 0.0220358867 569.6899 + 80 -154.0770266537 0.253E-03 0.5242373943 0.0220416847 583.1422 + 82 -154.0770247813 0.250E-03 0.5242695608 0.0220414096 591.5549 + 85 -154.0770318216 0.245E-03 0.5241863406 0.0220469738 598.2919 + 86 -154.0770098956 0.243E-03 0.5240852598 0.0220427623 633.2405 + 96 -154.0770485472 0.220E-03 0.5242016015 0.0220538367 640.9129 + 97 -154.0770665848 0.218E-03 0.5242861475 0.0220574793 656.0010 + 103 -154.0771235553 0.211E-03 0.5246696348 0.0220664780 671.5986 + 107 -154.0770876505 0.207E-03 0.5245061297 0.0220581923 675.1471 + 109 -154.0770937188 0.204E-03 0.5245733990 0.0220590906 679.1199 + 110 -154.0771149258 0.203E-03 0.5247086701 0.0220625606 694.3173 + 114 -154.0770358185 0.189E-03 0.5241125940 0.0220529192 719.3110 + 122 -154.0770332171 0.178E-03 0.5241743211 0.0220501036 727.6459 + 123 -154.0770389666 0.177E-03 0.5242426621 0.0220496843 741.6261 +========== ================= =========== =============== =============== ================= + n_d = 1293313 + Using pt2-matching weight in selection + # PT2 weight 1.243545 0.5941911 + # Total weight 1.243545 0.7448355 + +.. >>>>> [ RES MEM : 7.606625 GB ] [ VIRT MEM : 11.657249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2928.294533 s ] [ CPU TIME: 204503.317546 s ] <<<<< .. + +* Number of generators 907992 + +.. >>>>> [ RES MEM : 7.606625 GB ] [ VIRT MEM : 11.657249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2928.296809 s ] [ CPU TIME: 204503.479257 s ] <<<<< .. + +* Number of selectors 907992 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 + Using pt2-matching weight in selection + # PT2 weight 0.5340763 1.668422 + # Total weight 0.5340763 2.091414 +* Correlation ratio 0.8611208574397017 + +Summary at N_det = 914511 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15897159 -153.97472490 +# Excit. (au) 0.00000000 0.18424669 +# Excit. (eV) 0.00000000 5.01360973 +# PT2 -0.08160285 0.00014974 -0.10233724 0.00017483 +# rPT2 -0.08029517 0.00014734 -0.10012912 0.00017106 +# +# E+PT2 -154.24057444 0.00014974 -154.07706214 0.00017483 +# E+rPT2 -154.23926676 0.00014734 -154.07485402 0.00017106 +# Excit. (au) 0.00000000 0.00021177 0.16351230 0.00023019 +# Excit. (eV) 0.00000000 0.00576253 4.44939813 0.00626390 +# ============ ============================= ============================= + + N_det = 914511 + N_states = 2 + N_sop = 117880 + + * State 1 + < S^2 > = 3.518423299924488E-012 + E = -154.158971589150 + Variance = 0.442978522204339 + PT norm = 0.127616466666118 + PT2 = -8.160285475796213E-002 + rPT2 = -8.029517061522491E-002 + E+PT2 = -154.240574443908 +/- 1.497434049370851E-004 + E+rPT2 = -154.239266759765 +/- 1.473437698177440E-004 + + * State 2 + < S^2 > = 2.169647652091992E-011 + E = -153.974724900218 + Variance = 0.524398574297991 + PT norm = 0.148501619398682 + PT2 = -0.102337240946598 + rPT2 = -0.100129120392908 + E+PT2 = -154.077062141165 +/- 1.748318746519522E-004 + E+rPT2 = -154.074854020611 +/- 1.710595445374384E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.184246688932092 5.01360973237884 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.163512302743456 4.44939812568581 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.164412739154386 4.47390025801391 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.537390502207 + Vee = 148.620052769566 + Vecp = 0.000000000000000E+000 + T = 153.919794363450 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.129180321547 + Vee = 147.558159179947 + Vecp = 0.000000000000000E+000 + T = 153.757724461342 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0882 -154.26871280 + -0.1572 -154.25740551 + -0.2608 -154.25955345 + -0.2729 -154.25701411 + -0.2805 -154.25629655 + -0.3343 -154.25528985 + -0.3769 -154.25437300 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1126 -154.16256831 0.10614449 2.88833994 + -0.1353 -154.13779050 0.11961501 3.25489138 + -0.1901 -154.09561179 0.16394166 4.46108143 + -0.2664 -154.09444766 0.16256645 4.42366012 + -0.3845 -154.09153055 0.16476599 4.48351277 + -0.4164 -154.09249311 0.16279674 4.42992666 + -0.4234 -154.09316599 0.16120701 4.38666779 + =========== =================== =================== =================== + +* Number of unique beta determinants 278178 +* Number of unique alpha determinants 278178 + +.. >>>>> [ RES MEM : 6.938896 GB ] [ VIRT MEM : 11.447762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3000.646466 s ] [ CPU TIME: 209609.396980 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2204837 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.745967771857977 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1587276553 0.000105 0.139E-02 -153.9742419450 0.000238 0.441E-02 + 2 -154.1638109232 0.000002 0.179E-03 -153.9903108146 0.000006 0.952E-03 + 3 -154.1639942318 0.000000 0.354E-04 -153.9910867317 0.000001 0.204E-03 + 4 -154.1640528961 0.000000 0.875E-05 -153.9916010181 0.000003 0.916E-04 + 5 -154.1640675588 0.000000 0.489E-06 -153.9918086546 0.000001 0.915E-05 + 6 -154.1640686329 0.000000 0.696E-07 -153.9918273026 0.000000 0.141E-05 + 7 -154.1640687686 0.000000 0.406E-08 -153.9918298231 0.000000 0.194E-06 + 8 -154.1640687782 0.000000 0.389E-09 -153.9918301447 0.000000 0.180E-07 + 9 -154.1640687789 0.000000 0.387E-10 -153.9918301799 0.000000 0.207E-08 + 10 -154.1640687790 0.000000 0.556E-11 -153.9918301842 0.000000 0.323E-09 + 11 -154.1640687790 -0.000000 0.646E-12 -153.9918301850 0.000000 0.511E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.955986 GB ] [ VIRT MEM : 13.742435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3773.615239 s ] [ CPU TIME: 263504.072186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.787640 GB ] [ VIRT MEM : 11.277580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3773.881187 s ] [ CPU TIME: 263511.182985 s ] <<<<< .. + +* Energy of state 1 -154.1640687790444 +* S^2 of state 1 -0.4188938163431822E-11 +* Energy of state 2 -153.9918301849677 +* S^2 of state 2 0.1427097438256110E-10 +* Saved determinants 2204837 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5340763 1.668422 + # Total weight 0.5340763 2.240563 + +.. >>>>> [ RES MEM : 6.180965 GB ] [ VIRT MEM : 10.447731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3810.441481 s ] [ CPU TIME: 263950.179529 s ] <<<<< .. + +* Number of generators 2182677 + +.. >>>>> [ RES MEM : 6.180965 GB ] [ VIRT MEM : 10.447731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3810.446579 s ] [ CPU TIME: 263950.546152 s ] <<<<< .. + +* Number of selectors 2182677 +* Number of comb teeth 100 +* pt2_n_tasks_max 219 +* PT2 Energy denominator -154.1640687790444 +* PT2 Energy denominator -153.9918301849677 + +.. >>>>> [ RES MEM : 6.975128 GB ] [ VIRT MEM : 11.246326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3812.261775 s ] [ CPU TIME: 264042.807922 s ] <<<<< .. + +* Number of generators 2143925 + +.. >>>>> [ RES MEM : 6.975128 GB ] [ VIRT MEM : 11.246326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3812.266750 s ] [ CPU TIME: 264043.165923 s ] <<<<< .. + +* Number of selectors 2143925 +* Number of comb teeth 100 +* pt2_n_tasks_max 215 +* Number of tasks 2791976 +* Number of fragmented tasks 28374 +* Number of threads for PT2 72 +* Memory (Gb) 24.25179218780249 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2464130864 0.852E-03 0.4601843168 0.0159146662 354.0178 + 5 -154.2426528040 0.255E-02 0.4332988916 0.0153974026 386.6008 + 8 -154.2414999408 0.164E-02 0.4259700935 0.0151969899 435.1072 + 9 -154.2408980594 0.157E-02 0.4230592983 0.0150584090 455.7628 + 12 -154.2407129857 0.128E-02 0.4223980189 0.0149953991 521.0348 + 14 -154.2414153774 0.121E-02 0.4267046348 0.0151170656 560.7168 + 15 -154.2413067232 0.113E-02 0.4260403993 0.0150973821 580.3999 + 17 -154.2409356415 0.104E-02 0.4239085362 0.0150289890 629.9695 + 19 -154.2409198638 0.935E-03 0.4242408102 0.0150107611 667.6738 + 20 -154.2411780661 0.924E-03 0.4256427147 0.0150607174 669.3748 + 23 -154.2416321457 0.869E-03 0.4294277201 0.0151109188 707.0759 + 24 -154.2416113237 0.832E-03 0.4294540487 0.0151012628 725.9088 + 25 -154.2415133315 0.804E-03 0.4286401873 0.0150932842 761.3598 + 26 -154.2414761371 0.755E-03 0.4284257173 0.0150786178 765.9800 + 27 -154.2415345062 0.729E-03 0.4283840187 0.0150993983 779.4818 + 28 -154.2414295610 0.710E-03 0.4275997989 0.0150842150 837.0694 + 31 -154.2417134386 0.674E-03 0.4293497897 0.0151386618 846.2549 + 32 -154.2417309950 0.653E-03 0.4292110687 0.0151499796 913.6627 + 34 -154.2417898100 0.605E-03 0.4294792745 0.0151647321 935.9046 + 36 -154.2417483719 0.573E-03 0.4289205787 0.0151676929 963.8313 + 37 -154.2417343427 0.558E-03 0.4288071893 0.0151647418 982.9030 + 38 -154.2418374262 0.553E-03 0.4293543231 0.0151831951 998.2528 + 40 -154.2417501767 0.499E-03 0.4286855351 0.0151750368 1065.3740 + 45 -154.2415401383 0.462E-03 0.4273364246 0.0151388726 1094.9518 + 47 -154.2414722111 0.446E-03 0.4270585804 0.0151241950 1110.6107 + 48 -154.2416174548 0.460E-03 0.4280702302 0.0151444647 1134.6613 + 49 -154.2415712659 0.453E-03 0.4278092025 0.0151365579 1161.7268 + 50 -154.2416760758 0.456E-03 0.4285486480 0.0151525879 1174.4228 + 51 -154.2416957594 0.448E-03 0.4285909360 0.0151593760 1217.1906 + 53 -154.2418350328 0.449E-03 0.4296930320 0.0151756795 1219.2273 + 55 -154.2418119136 0.427E-03 0.4294257692 0.0151770188 1227.4541 + 58 -154.2419094495 0.415E-03 0.4302520535 0.0151860684 1242.7668 + 60 -154.2418897834 0.402E-03 0.4301233028 0.0151830620 1257.7809 + 62 -154.2419473735 0.376E-03 0.4303133586 0.0151985593 1290.5778 + 68 -154.2418413966 0.355E-03 0.4295514651 0.0151828129 1307.5680 + 69 -154.2418352957 0.350E-03 0.4295188809 0.0151812002 1335.7003 + 73 -154.2417650031 0.340E-03 0.4291200792 0.0151664299 1346.4498 + 75 -154.2417848603 0.332E-03 0.4292883624 0.0151679336 1393.9391 + 76 -154.2418271612 0.330E-03 0.4296342861 0.0151724589 1420.1978 + 77 -154.2418422749 0.326E-03 0.4298361593 0.0151725216 1437.0528 + 78 -154.2418774606 0.324E-03 0.4300617674 0.0151777861 1494.6438 + 84 -154.2418715513 0.291E-03 0.4301943315 0.0151720062 1507.6356 + 86 -154.2418636637 0.285E-03 0.4301442599 0.0151710924 1536.5180 + 91 -154.2419018892 0.271E-03 0.4303982471 0.0151770753 1569.1570 + 92 -154.2418901678 0.268E-03 0.4303523036 0.0151737474 1586.7678 + 95 -154.2419096660 0.253E-03 0.4304478743 0.0151779626 1602.3563 + 97 -154.2418903291 0.250E-03 0.4302549117 0.0151766916 1632.1532 + 100 -154.2418220838 0.249E-03 0.4297886362 0.0151656264 1656.4281 + 105 -154.2417841157 0.241E-03 0.4293636853 0.0151661776 1658.2758 + 108 -154.2418334582 0.231E-03 0.4296501200 0.0151739967 1708.5644 + 112 -154.2418383602 0.226E-03 0.4297975134 0.0151719216 1724.7178 + 113 -154.2418344792 0.224E-03 0.4297722218 0.0151713712 1749.1903 + 115 -154.2418965112 0.228E-03 0.4302276736 0.0151801916 1756.7955 + 120 -154.2418383595 0.221E-03 0.4298734500 0.0151696274 1785.8879 + 121 -154.2418600032 0.220E-03 0.4300549531 0.0151719250 1803.1818 + 122 -154.2418806179 0.214E-03 0.4300450269 0.0151800971 1836.9738 + 125 -154.2419000516 0.210E-03 0.4302131905 0.0151816301 1848.4908 + 126 -154.2419138262 0.209E-03 0.4302694223 0.0151850738 1876.2026 + 134 -154.2418875029 0.204E-03 0.4301235471 0.0151798945 1882.0799 + 136 -154.2418706698 0.202E-03 0.4299584164 0.0151788721 1883.4108 + 137 -154.2418613260 0.192E-03 0.4298060146 0.0151811738 1913.1544 + 139 -154.2418611581 0.193E-03 0.4298404106 0.0151802496 1947.4938 + 141 -154.2418699937 0.190E-03 0.4298967863 0.0151817555 1961.4815 + 142 -154.2418940734 0.190E-03 0.4300205546 0.0151861267 2003.4438 + 147 -154.2418629511 0.186E-03 0.4298398028 0.0151808530 2044.1298 + 154 -154.2419040835 0.182E-03 0.4303589578 0.0151801098 2068.8419 + 156 -154.2418775639 0.181E-03 0.4301566341 0.0151767774 2115.7878 + 161 -154.2418693720 0.176E-03 0.4300172471 0.0151782676 2125.7500 + 163 -154.2418744554 0.174E-03 0.4300177824 0.0151801959 2134.6111 + 170 -154.2418876924 0.163E-03 0.4302367853 0.0151774406 2212.7432 + 175 -154.2418719655 0.160E-03 0.4300554679 0.0151777119 2244.9089 + 181 -154.2418506045 0.158E-03 0.4298785458 0.0151750363 2247.6990 + 186 -154.2418337279 0.155E-03 0.4296771388 0.0151742654 2250.3298 + 187 -154.2418441479 0.155E-03 0.4297598566 0.0151757050 2259.5048 + 188 -154.2418479000 0.154E-03 0.4297746172 0.0151763236 2296.7802 + 189 -154.2418432757 0.153E-03 0.4297728078 0.0151744944 2315.3006 + 196 -154.2417968259 0.150E-03 0.4295077817 0.0151655605 2321.4420 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.090580 GB ] [ VIRT MEM : 14.224300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6143.604560 s ] [ CPU TIME: 429736.535367 s ] <<<<< .. + +* Number of generators 2166879 + +.. >>>>> [ RES MEM : 10.090580 GB ] [ VIRT MEM : 14.224300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6143.609572 s ] [ CPU TIME: 429736.895935 s ] <<<<< .. + +* Number of selectors 2166879 +* Number of comb teeth 100 +* pt2_n_tasks_max 217 +* Number of tasks 2974294 +* Number of fragmented tasks 45416 +* Number of threads for PT2 72 +* Memory (Gb) 24.25300372514874 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0812951348 0.201E-02 0.4772859708 0.0183942285 300.7356 + 4 -154.0820469793 0.151E-02 0.4826757422 0.0185133109 365.4920 + 5 -154.0817837653 0.110E-02 0.4785206017 0.0185480126 373.3229 + 6 -154.0818483777 0.843E-03 0.4801430869 0.0185184559 424.5441 + 7 -154.0825158224 0.992E-03 0.4853221826 0.0186176005 479.1948 + 8 -154.0827009461 0.919E-03 0.4866902161 0.0186378267 508.6188 + 9 -154.0828881069 0.830E-03 0.4885891940 0.0186375040 546.4888 + 12 -154.0825636630 0.669E-03 0.4867335342 0.0185702607 581.8440 + 13 -154.0825560559 0.614E-03 0.4863747398 0.0185761750 605.7729 + 14 -154.0826397551 0.574E-03 0.4870253550 0.0185857852 621.1128 + 15 -154.0825487484 0.542E-03 0.4864441940 0.0185686395 631.3428 + 16 -154.0827804299 0.543E-03 0.4882884616 0.0185919989 673.5749 + 18 -154.0827756572 0.509E-03 0.4880974305 0.0185965935 703.4993 + 19 -154.0830623955 0.540E-03 0.4895203224 0.0186668378 716.7768 + 20 -154.0828135001 0.571E-03 0.4877141465 0.0186339861 727.7948 + 21 -154.0829244527 0.554E-03 0.4878744433 0.0186680605 748.3808 + 22 -154.0828520059 0.533E-03 0.4875528395 0.0186535150 776.4738 + 23 -154.0831010726 0.568E-03 0.4894854127 0.0186872384 809.1875 + 26 -154.0829213219 0.546E-03 0.4875861136 0.0186838272 811.6948 + 27 -154.0828306603 0.533E-03 0.4868927649 0.0186738743 849.9279 + 28 -154.0829955009 0.540E-03 0.4877089409 0.0187098754 889.7108 + 29 -154.0828765167 0.534E-03 0.4866414666 0.0186988296 933.5920 + 31 -154.0827854715 0.506E-03 0.4857325876 0.0186928389 937.1330 + 32 -154.0830152284 0.502E-03 0.4866389765 0.0187495785 982.1688 + 33 -154.0832170815 0.527E-03 0.4876884132 0.0187918589 1045.6989 + 34 -154.0832493477 0.512E-03 0.4878790926 0.0187991477 1086.1366 + 35 -154.0833228489 0.503E-03 0.4883844999 0.0188085437 1102.8503 + 37 -154.0830651396 0.490E-03 0.4867623655 0.0187658433 1109.1432 + 39 -154.0830676465 0.478E-03 0.4865332720 0.0187709056 1127.8808 + 40 -154.0829344238 0.484E-03 0.4856219289 0.0187491620 1132.3838 + 41 -154.0829155505 0.473E-03 0.4854627627 0.0187464153 1140.7735 + 42 -154.0829437529 0.468E-03 0.4855559626 0.0187536004 1147.4749 + 43 -154.0830135496 0.462E-03 0.4861902302 0.0187583679 1208.8389 + 45 -154.0830135398 0.451E-03 0.4864937119 0.0187500351 1217.0185 + 47 -154.0829652789 0.440E-03 0.4860750716 0.0187435721 1262.9528 + 48 -154.0829888717 0.431E-03 0.4861700105 0.0187493641 1264.1494 + 49 -154.0829036345 0.420E-03 0.4854650736 0.0187395406 1275.8091 + 50 -154.0829126519 0.412E-03 0.4854525638 0.0187449836 1293.1304 + 51 -154.0829054913 0.404E-03 0.4853330001 0.0187457321 1297.5450 + 54 -154.0830972231 0.398E-03 0.4865674543 0.0187735287 1308.4659 + 55 -154.0830554865 0.393E-03 0.4863614885 0.0187656439 1338.3559 + 57 -154.0830860421 0.373E-03 0.4865870310 0.0187675578 1347.9163 + 58 -154.0830285291 0.371E-03 0.4861392415 0.0187606497 1396.2597 + 62 -154.0830851471 0.349E-03 0.4861147307 0.0187826236 1430.7258 + 65 -154.0829953659 0.335E-03 0.4858283535 0.0187583935 1448.3028 + 67 -154.0829244538 0.331E-03 0.4852341848 0.0187497401 1493.7719 + 74 -154.0828613639 0.311E-03 0.4847190520 0.0187416454 1536.6529 + 75 -154.0829183164 0.312E-03 0.4850474479 0.0187532147 1580.8278 + 78 -154.0828346228 0.271E-03 0.4845227543 0.0187376916 1652.1329 + 80 -154.0828506841 0.269E-03 0.4847913137 0.0187360014 1683.1285 + 89 -154.0828737835 0.248E-03 0.4848192192 0.0187435290 1707.0042 + 90 -154.0828787876 0.246E-03 0.4847977648 0.0187462462 1709.8359 + 91 -154.0828683528 0.243E-03 0.4846992786 0.0187452961 1723.3669 + 93 -154.0829160875 0.243E-03 0.4849249151 0.0187571442 1769.8727 + 96 -154.0829473244 0.237E-03 0.4849774752 0.0187672010 1771.9028 + 100 -154.0830109880 0.232E-03 0.4854255010 0.0187762876 1799.6508 + 101 -154.0830076723 0.228E-03 0.4854411988 0.0187728421 1832.5839 + 103 -154.0829925097 0.224E-03 0.4852517290 0.0187728899 1844.4314 + 104 -154.0830035611 0.222E-03 0.4853143887 0.0187750965 1877.9089 + 111 -154.0829869339 0.213E-03 0.4852202183 0.0187723880 1892.0212 + 113 -154.0829873386 0.209E-03 0.4852168550 0.0187720805 1913.7195 + 114 -154.0829928792 0.207E-03 0.4852968506 0.0187711833 1920.2863 + 115 -154.0829709511 0.207E-03 0.4851546886 0.0187676749 1990.5338 + 122 -154.0828982400 0.193E-03 0.4847656005 0.0187512467 2025.0657 + 128 -154.0828706339 0.185E-03 0.4845155117 0.0187491516 2077.5932 + 134 -154.0828861162 0.188E-03 0.4846233406 0.0187511921 2084.4824 + 135 -154.0829239301 0.190E-03 0.4848279234 0.0187590224 2109.1648 + 136 -154.0829360016 0.189E-03 0.4848924335 0.0187613959 2114.9653 + 137 -154.0829373356 0.188E-03 0.4848843204 0.0187622063 2158.0648 + 138 -154.0829690752 0.189E-03 0.4850857175 0.0187679775 2192.8600 + 141 -154.0829764549 0.187E-03 0.4850746469 0.0187702674 2219.0318 + 146 -154.0829619943 0.182E-03 0.4849792998 0.0187678969 2222.4564 + 149 -154.0829765400 0.183E-03 0.4850439886 0.0187709994 2231.3928 + 151 -154.0830544093 0.183E-03 0.4854701881 0.0187855747 2265.4571 + 152 -154.0830609960 0.182E-03 0.4855346426 0.0187859102 2361.5398 + 153 -154.0830471369 0.181E-03 0.4854563826 0.0187830428 2372.6156 + 165 -154.0830248590 0.177E-03 0.4854034523 0.0187768780 2411.7038 + 167 -154.0830376686 0.175E-03 0.4854810129 0.0187791737 2424.1009 + 170 -154.0830754962 0.171E-03 0.4858086348 0.0187833180 2427.0164 + 174 -154.0830804570 0.168E-03 0.4857941353 0.0187857519 2447.9821 +========== ================= =========== =============== =============== ================= + n_d = 3118110 + Using pt2-matching weight in selection + # PT2 weight 0.5340763 1.668422 + # Total weight 0.5340763 2.240563 + +.. >>>>> [ RES MEM : 10.064075 GB ] [ VIRT MEM : 13.887703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8603.655982 s ] [ CPU TIME: 604422.760674 s ] <<<<< .. + +* Number of generators 2182677 + +.. >>>>> [ RES MEM : 10.064075 GB ] [ VIRT MEM : 13.887703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8603.661136 s ] [ CPU TIME: 604423.132382 s ] <<<<< .. + +* Number of selectors 2182677 +* Number of comb teeth 100 +* pt2_n_tasks_max 219 + Using pt2-matching weight in selection + # PT2 weight 0.2897108 3.075703 + # Total weight 0.2897108 4.130435 +* Correlation ratio 0.8678582015943719 + +Summary at N_det = 2204837 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16406878 -153.99183018 +# Excit. (au) 0.00000000 0.17223859 +# Excit. (eV) 0.00000000 4.68685270 +# PT2 -0.07774458 0.00014640 -0.09125027 0.00016758 +# rPT2 -0.07658287 0.00014421 -0.08956768 0.00016449 +# +# E+PT2 -154.24181336 0.00014640 -154.08308046 0.00016758 +# E+rPT2 -154.24065165 0.00014421 -154.08139786 0.00016449 +# Excit. (au) 0.00000000 0.00020704 0.15873291 0.00022252 +# Excit. (eV) 0.00000000 0.00563387 4.31934406 0.00605505 +# ============ ============================= ============================= + + N_det = 2204837 + N_states = 2 + N_sop = 200794 + + * State 1 + < S^2 > = -4.188938163431822E-012 + E = -154.164068779044 + Variance = 0.429570854050392 + PT norm = 0.123163970065951 + PT2 = -7.774458386189906E-002 + rPT2 = -7.658287046029744E-002 + E+PT2 = -154.241813362906 +/- 1.463998545961928E-004 + E+rPT2 = -154.240651649505 +/- 1.442122466030876E-004 + + * State 2 + < S^2 > = 1.427097438256110E-011 + E = -153.991830184968 + Variance = 0.485794135338495 + PT norm = 0.137061124857233 + PT2 = -9.125027198965874E-002 + rPT2 = -8.956767584868441E-002 + E+PT2 = -154.083080456957 +/- 1.675758367677338E-004 + E+rPT2 = -154.081397860816 +/- 1.644858464573719E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.172238594076703 4.68685270036240 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.158732905948943 4.31934406380412 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.159253788688318 4.33351801062887 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.544380312331 + Vee = 148.612028602317 + Vecp = 0.000000000000000E+000 + T = 153.929711150929 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.416662354024 + Vee = 147.759983768202 + Vecp = 0.000000000000000E+000 + T = 153.826276620814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0803 -154.26922122 + -0.0882 -154.26886024 + -0.1572 -154.25823058 + -0.2608 -154.25980798 + -0.2729 -154.25757427 + -0.2805 -154.25693767 + -0.3343 -154.25607563 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1001 -154.13689373 0.13232749 3.60081586 + -0.1126 -154.15017716 0.11868309 3.22953254 + -0.1353 -154.13977832 0.11845226 3.22325133 + -0.1901 -154.10445896 0.15534902 4.22726387 + -0.2664 -154.10001839 0.15755588 4.28731555 + -0.3845 -154.09582288 0.16111479 4.38415847 + -0.4164 -154.09620155 0.15987408 4.35039701 + =========== =================== =================== =================== + +* Number of unique beta determinants 594101 +* Number of unique alpha determinants 594101 + +.. >>>>> [ RES MEM : 8.379234 GB ] [ VIRT MEM : 13.185905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8901.845114 s ] [ CPU TIME: 625072.837485 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5315253 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.804297454655170 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1638000578 0.000110 0.823E-03 -153.9912122890 0.000284 0.249E-02 + 2 -154.1669798822 0.000002 0.987E-04 -154.0006191061 0.000005 0.306E-03 + 3 -154.1670814232 0.000000 0.176E-04 -154.0008936062 0.000001 0.533E-04 + 4 -154.1671121996 0.000000 0.410E-05 -154.0010120972 0.000001 0.231E-04 + 5 -154.1671191772 0.000000 0.282E-06 -154.0010625623 0.000000 0.338E-05 + 6 -154.1671198355 0.000000 0.403E-07 -154.0010694788 0.000000 0.848E-06 + 7 -154.1671199372 0.000000 0.458E-08 -154.0010709443 0.000000 0.923E-07 + 8 -154.1671199475 0.000000 0.566E-09 -154.0010711498 0.000000 0.124E-07 + 9 -154.1671199486 0.000000 0.661E-10 -154.0010711754 0.000000 0.199E-08 + 10 -154.1671199488 0.000000 0.786E-11 -154.0010711794 0.000000 0.283E-09 + 11 -154.1671199488 0.000000 0.819E-12 -154.0010711800 0.000000 0.379E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.941216 GB ] [ VIRT MEM : 19.463230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12121.291527 s ] [ CPU TIME: 848028.560214 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.555397 GB ] [ VIRT MEM : 13.363117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12121.931001 s ] [ CPU TIME: 848035.861603 s ] <<<<< .. + +* Energy of state 1 -154.1671199488002 +* S^2 of state 1 0.3957910622271168E-11 +* Energy of state 2 -154.0010711800472 +* S^2 of state 2 0.2731163748261638E-10 +* Saved determinants 5315253 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2897108 3.075703 + # Total weight 0.2897108 4.263135 + +.. >>>>> [ RES MEM : 8.461342 GB ] [ VIRT MEM : 12.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12222.326309 s ] [ CPU TIME: 848949.598561 s ] <<<<< .. + +* Number of generators 5241965 + +.. >>>>> [ RES MEM : 8.461342 GB ] [ VIRT MEM : 12.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12222.338054 s ] [ CPU TIME: 848950.442675 s ] <<<<< .. + +* Number of selectors 5241965 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1671199488002 +* PT2 Energy denominator -154.0010711800472 + +.. >>>>> [ RES MEM : 10.326630 GB ] [ VIRT MEM : 14.779125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12227.048993 s ] [ CPU TIME: 849151.915680 s ] <<<<< .. + +* Number of generators 5122483 + +.. >>>>> [ RES MEM : 10.326630 GB ] [ VIRT MEM : 14.779125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12227.059814 s ] [ CPU TIME: 849151.926420 s ] <<<<< .. + +* Number of selectors 5122483 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6171865 +* Number of fragmented tasks 29464 +* Number of threads for PT2 72 +* Memory (Gb) 28.73432617414743 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2414178812 0.108E-02 0.4083989938 0.0145328966 581.6117 + 4 -154.2422584075 0.118E-02 0.4127751305 0.0147113210 687.2667 + 5 -154.2420834093 0.911E-03 0.4136731752 0.0146187345 777.5434 + 6 -154.2423827447 0.798E-03 0.4165499720 0.0146271065 837.3728 + 7 -154.2419836055 0.788E-03 0.4147836310 0.0145280293 968.2057 + 8 -154.2422071940 0.645E-03 0.4159672984 0.0145815927 1015.8287 + 9 -154.2425330271 0.659E-03 0.4190567028 0.0146042112 1057.9937 + 10 -154.2424974020 0.571E-03 0.4195068632 0.0145761051 1092.1627 + 11 -154.2422664022 0.567E-03 0.4191109599 0.0144982430 1115.6537 + 12 -154.2424708143 0.557E-03 0.4196890364 0.0145580240 1176.6345 + 13 -154.2423203396 0.534E-03 0.4188217739 0.0145323355 1229.4769 + 14 -154.2420860957 0.529E-03 0.4172109385 0.0145038701 1322.2488 + 15 -154.2419235790 0.519E-03 0.4163987042 0.0144654666 1434.4927 + 17 -154.2424260144 0.578E-03 0.4189596617 0.0145702367 1462.4083 + 18 -154.2424655436 0.546E-03 0.4190617052 0.0145788281 1510.5667 + 19 -154.2423322757 0.533E-03 0.4181541855 0.0145573391 1590.2238 + 20 -154.2423096198 0.474E-03 0.4184427635 0.0145350392 1623.5697 + 21 -154.2421961858 0.465E-03 0.4178276516 0.0145134878 1626.8074 + 22 -154.2422632261 0.448E-03 0.4180869587 0.0145312584 1697.6610 + 23 -154.2423230427 0.433E-03 0.4184133890 0.0145487177 1700.7477 + 24 -154.2422755134 0.417E-03 0.4184089357 0.0145296953 1830.1868 + 25 -154.2421936125 0.408E-03 0.4180811420 0.0145108497 1837.1002 + 26 -154.2422132173 0.404E-03 0.4180795388 0.0145168723 1845.0827 + 27 -154.2422500072 0.391E-03 0.4181888097 0.0145252720 1900.5089 + 28 -154.2422165628 0.378E-03 0.4179489890 0.0145189960 1976.7563 + 29 -154.2422679311 0.368E-03 0.4181512794 0.0145304176 2043.7897 + 30 -154.2422796762 0.356E-03 0.4185279096 0.0145206842 2097.7348 + 31 -154.2422159578 0.350E-03 0.4182522797 0.0145067445 2106.2579 + 32 -154.2423195203 0.354E-03 0.4188913234 0.0145247218 2206.6987 + 34 -154.2422686620 0.362E-03 0.4188106122 0.0145080567 2247.6232 + 35 -154.2423252940 0.356E-03 0.4190360213 0.0145215023 2320.5877 + 36 -154.2422654857 0.351E-03 0.4183960120 0.0145202733 2333.0056 + 37 -154.2423102661 0.345E-03 0.4185762783 0.0145321176 2350.5479 + 38 -154.2422606715 0.339E-03 0.4180409737 0.0145319217 2390.1492 + 39 -154.2422886416 0.331E-03 0.4182307901 0.0145353751 2396.3127 + 40 -154.2424090869 0.345E-03 0.4190694600 0.0145531483 2464.4047 + 41 -154.2424205879 0.337E-03 0.4192625314 0.0145510561 2478.9381 + 42 -154.2424570791 0.331E-03 0.4195367386 0.0145550352 2577.4349 + 43 -154.2425262498 0.330E-03 0.4201489751 0.0145622632 2660.7631 + 47 -154.2426655492 0.302E-03 0.4210362749 0.0145848302 2706.4318 + 48 -154.2425979562 0.303E-03 0.4207406122 0.0145685074 2780.4327 + 50 -154.2426290418 0.292E-03 0.4209673090 0.0145740388 2840.1573 + 51 -154.2426835334 0.292E-03 0.4213355571 0.0145831373 2919.7517 + 54 -154.2427471240 0.273E-03 0.4216732048 0.0145940507 2978.3347 + 55 -154.2427473792 0.268E-03 0.4216892947 0.0145944662 3010.1077 + 59 -154.2427021040 0.252E-03 0.4217395531 0.0145767655 3040.2728 + 60 -154.2427351777 0.250E-03 0.4219691156 0.0145815885 3074.5816 + 63 -154.2427326854 0.244E-03 0.4222977777 0.0145718655 3109.7662 + 64 -154.2427694933 0.243E-03 0.4225900414 0.0145767204 3158.0660 + 68 -154.2428202039 0.235E-03 0.4227787525 0.0145894617 3229.4092 + 69 -154.2428306781 0.232E-03 0.4229320228 0.0145877875 3247.9837 + 70 -154.2428539380 0.230E-03 0.4231100307 0.0145907006 3249.4118 + 71 -154.2428520872 0.226E-03 0.4232085972 0.0145871925 3295.8687 + 73 -154.2428329976 0.221E-03 0.4232503013 0.0145794202 3298.4407 + 74 -154.2428778229 0.222E-03 0.4234454858 0.0145893284 3426.0197 + 75 -154.2429743351 0.208E-03 0.4239464633 0.0146084188 3431.3089 + 77 -154.2429712310 0.208E-03 0.4239328328 0.0146081557 3457.3237 + 78 -154.2429647382 0.206E-03 0.4239568392 0.0146054632 3469.7997 + 79 -154.2429453171 0.204E-03 0.4237682436 0.0146051036 3501.9612 + 80 -154.2429545097 0.202E-03 0.4237356100 0.0146099339 3585.2757 + 84 -154.2428670652 0.205E-03 0.4232569125 0.0145933893 3597.3365 + 85 -154.2428359463 0.205E-03 0.4229876604 0.0145897996 3628.6917 + 86 -154.2428311019 0.202E-03 0.4228847296 0.0145915697 3661.5047 + 87 -154.2426863272 0.200E-03 0.4220529053 0.0145658732 3691.7177 + 89 -154.2427208643 0.198E-03 0.4222708439 0.0145714649 3718.5648 + 91 -154.2426824783 0.195E-03 0.4220081921 0.0145646084 3759.2566 + 92 -154.2426689887 0.194E-03 0.4218907665 0.0145634515 3817.9960 + 95 -154.2426387108 0.195E-03 0.4216223668 0.0145603632 3843.8587 + 97 -154.2426269432 0.192E-03 0.4214386706 0.0145619493 3929.4856 + 103 -154.2426455592 0.183E-03 0.4215261670 0.0145644838 4003.9948 + 104 -154.2426524621 0.181E-03 0.4216006988 0.0145643959 4031.1827 + 105 -154.2426467725 0.179E-03 0.4214930029 0.0145662363 4056.7768 + 106 -154.2426322446 0.178E-03 0.4213571172 0.0145651381 4082.1257 + 108 -154.2426227663 0.177E-03 0.4213930711 0.0145604626 4110.1312 + 111 -154.2425788148 0.174E-03 0.4209479333 0.0145576936 4150.4411 + 113 -154.2426186571 0.176E-03 0.4211816247 0.0145645713 4196.4368 + 114 -154.2426208626 0.175E-03 0.4211240888 0.0145672041 4200.7041 + 115 -154.2426223769 0.173E-03 0.4212155652 0.0145649917 4243.0157 + 118 -154.2426457779 0.172E-03 0.4214632826 0.0145664354 4254.1727 + 120 -154.2426518778 0.173E-03 0.4214731593 0.0145677487 4345.7259 + 122 -154.2426311320 0.172E-03 0.4212684961 0.0145665045 4360.3408 + 124 -154.2426284429 0.171E-03 0.4212396523 0.0145661388 4374.6027 + 125 -154.2426374049 0.170E-03 0.4212675365 0.0145687476 4421.3081 + 126 -154.2426259649 0.169E-03 0.4211520678 0.0145675946 4460.8337 + 127 -154.2426267209 0.168E-03 0.4211459944 0.0145679421 4485.6177 + 129 -154.2426455845 0.166E-03 0.4212245979 0.0145730152 4502.9739 + 131 -154.2426377311 0.164E-03 0.4211569580 0.0145716244 4534.0728 + 134 -154.2425898892 0.163E-03 0.4210070324 0.0145589673 4564.0271 + 135 -154.2425895591 0.162E-03 0.4209668202 0.0145598544 4597.7067 + 137 -154.2425890937 0.159E-03 0.4209755314 0.0145594120 4642.2067 + 141 -154.2426449364 0.158E-03 0.4213660900 0.0145673767 4667.0378 + 142 -154.2426863350 0.162E-03 0.4215958115 0.0145755577 4690.9848 + 143 -154.2427173057 0.162E-03 0.4217815612 0.0145805351 4753.4957 + 144 -154.2427104001 0.161E-03 0.4218021089 0.0145780438 4787.8348 + 147 -154.2427206418 0.160E-03 0.4218717835 0.0145800381 4808.9981 + 152 -154.2427498636 0.160E-03 0.4220065580 0.0145858518 4867.9610 + 153 -154.2427481764 0.159E-03 0.4220045679 0.0145849164 4889.5208 + 154 -154.2427680792 0.159E-03 0.4221348532 0.0145882189 4922.4127 + 155 -154.2427667396 0.158E-03 0.4221065399 0.0145884274 4963.8747 + 156 -154.2427625472 0.157E-03 0.4220371664 0.0145886762 5039.3758 + 158 -154.2427114857 0.149E-03 0.4216753899 0.0145822114 5043.4464 + 159 -154.2427080570 0.148E-03 0.4216552322 0.0145816362 5061.6479 + 163 -154.2427206539 0.148E-03 0.4217572364 0.0145832807 5083.0394 + 164 -154.2427334078 0.148E-03 0.4218289510 0.0145854754 5107.6621 + 168 -154.2427413864 0.145E-03 0.4218614358 0.0145875205 5116.3866 + 169 -154.2427536427 0.145E-03 0.4219467093 0.0145893092 5128.7459 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 11.592918 GB ] [ VIRT MEM : 15.822021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17378.370350 s ] [ CPU TIME: 1215689.133423 s ] <<<<< .. + +* Number of generators 5207478 + +.. >>>>> [ RES MEM : 11.592918 GB ] [ VIRT MEM : 15.822021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17378.381992 s ] [ CPU TIME: 1215689.144983 s ] <<<<< .. + +* Number of selectors 5207478 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6587219 +* Number of fragmented tasks 52542 +* Number of threads for PT2 72 +* Memory (Gb) 28.73852786816657 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0853487079 0.184E-02 0.4591926041 0.0168794695 706.6695 + 4 -154.0853070863 0.130E-02 0.4601407472 0.0168232883 848.1540 + 5 -154.0853140097 0.866E-03 0.4604699658 0.0168184173 941.5628 + 6 -154.0852268955 0.703E-03 0.4585178632 0.0168604728 1117.3946 + 7 -154.0856262568 0.721E-03 0.4617034046 0.0168980232 1132.3131 + 8 -154.0860876980 0.829E-03 0.4640523410 0.0169864380 1253.4421 + 9 -154.0858801934 0.761E-03 0.4631390649 0.0169420613 1370.0117 + 10 -154.0854563542 0.806E-03 0.4611887667 0.0168523493 1383.6081 + 11 -154.0854545866 0.754E-03 0.4625188383 0.0168090499 1405.6241 + 12 -154.0858213685 0.783E-03 0.4648236439 0.0168815190 1465.2451 + 13 -154.0857525809 0.722E-03 0.4645871490 0.0168630239 1531.1732 + 14 -154.0857205949 0.668E-03 0.4644025290 0.0168575725 1698.3192 + 15 -154.0857968771 0.600E-03 0.4640337769 0.0168968534 1770.4174 + 17 -154.0857851979 0.529E-03 0.4636264966 0.0169058406 1824.7736 + 18 -154.0857327019 0.502E-03 0.4630801234 0.0169043966 1898.9167 + 19 -154.0858741635 0.495E-03 0.4638353199 0.0169304549 1948.5371 + 20 -154.0858239909 0.500E-03 0.4637785465 0.0169140071 2082.3078 + 22 -154.0854686953 0.517E-03 0.4618061262 0.0168450011 2231.0307 + 25 -154.0855888243 0.483E-03 0.4625818215 0.0168620089 2272.9190 + 26 -154.0856864631 0.474E-03 0.4633435077 0.0168775287 2301.8572 + 27 -154.0859280437 0.517E-03 0.4641383962 0.0169382314 2381.4552 + 28 -154.0859634334 0.499E-03 0.4640646528 0.0169536340 2483.5411 + 29 -154.0861013962 0.501E-03 0.4647516037 0.0169828962 2561.1175 + 30 -154.0861068711 0.453E-03 0.4645609817 0.0169932386 2628.0350 + 31 -154.0859386471 0.470E-03 0.4635990406 0.0169641752 2665.8333 + 32 -154.0859903620 0.458E-03 0.4638573225 0.0169728570 2722.5799 + 33 -154.0860470463 0.447E-03 0.4642401897 0.0169798504 2790.6658 + 34 -154.0859842293 0.457E-03 0.4637528661 0.0169753168 2902.4001 + 35 -154.0859806479 0.443E-03 0.4634870576 0.0169816886 2936.3741 + 37 -154.0859954993 0.424E-03 0.4635401123 0.0169874573 2967.6751 + 38 -154.0859142644 0.421E-03 0.4632233001 0.0169690218 3005.3392 + 39 -154.0860391921 0.429E-03 0.4639118194 0.0169926700 3034.1682 + 40 -154.0861003048 0.423E-03 0.4642007761 0.0170052016 3101.0412 + 41 -154.0863083540 0.462E-03 0.4655451887 0.0170383572 3170.7035 + 42 -154.0863204698 0.435E-03 0.4657145101 0.0170376927 3224.6213 + 43 -154.0863362080 0.425E-03 0.4658952587 0.0170384385 3304.8668 + 44 -154.0863686711 0.416E-03 0.4658681377 0.0170498869 3332.7486 + 45 -154.0863471488 0.408E-03 0.4656630487 0.0170472789 3392.9829 + 47 -154.0863912951 0.384E-03 0.4659741760 0.0170546167 3410.3612 + 48 -154.0864012523 0.376E-03 0.4659602897 0.0170588716 3511.8671 + 50 -154.0864834149 0.366E-03 0.4663666911 0.0170765958 3590.1762 + 51 -154.0865505781 0.365E-03 0.4667807346 0.0170869856 3591.6075 + 53 -154.0865990028 0.353E-03 0.4673142378 0.0170863051 3647.1253 + 54 -154.0866201278 0.347E-03 0.4673944761 0.0170926298 3708.6856 + 55 -154.0865795732 0.343E-03 0.4672098327 0.0170838541 3767.4651 + 58 -154.0866306020 0.321E-03 0.4675427436 0.0170916562 3778.0430 + 60 -154.0867269105 0.333E-03 0.4680183396 0.0171118319 3881.1339 + 61 -154.0867195066 0.328E-03 0.4680410607 0.0171072236 3941.9280 + 64 -154.0867305595 0.326E-03 0.4680613273 0.0171123157 3984.3290 + 65 -154.0867656060 0.317E-03 0.4682618023 0.0171199552 4021.4085 + 69 -154.0869158843 0.308E-03 0.4692767008 0.0171423828 4067.5193 + 70 -154.0868900800 0.305E-03 0.4690998115 0.0171389321 4114.4321 + 72 -154.0867571568 0.311E-03 0.4683770176 0.0171134075 4130.0041 + 74 -154.0867368559 0.305E-03 0.4681988358 0.0171106514 4197.6717 + 76 -154.0867246486 0.301E-03 0.4682925338 0.0171036619 4242.7914 + 77 -154.0866961398 0.298E-03 0.4681427066 0.0170971696 4317.9752 + 78 -154.0867109916 0.295E-03 0.4681863928 0.0171006398 4405.9095 + 81 -154.0866574233 0.286E-03 0.4680718490 0.0170859105 4444.6211 + 82 -154.0865939093 0.290E-03 0.4676914560 0.0170740453 4486.3801 + 83 -154.0865796628 0.287E-03 0.4675735405 0.0170728755 4516.5674 + 84 -154.0865841411 0.283E-03 0.4675262419 0.0170759013 4540.1427 + 86 -154.0865902698 0.277E-03 0.4675191169 0.0170777851 4639.0831 + 87 -154.0866518177 0.280E-03 0.4678641832 0.0170897315 4657.7150 + 90 -154.0866435391 0.276E-03 0.4677118719 0.0170924299 4687.7731 + 91 -154.0866344314 0.273E-03 0.4676679889 0.0170902800 4760.8059 + 93 -154.0865952296 0.270E-03 0.4676120644 0.0170771335 4809.8121 + 95 -154.0865678321 0.266E-03 0.4674836617 0.0170705634 4826.0733 + 96 -154.0865738478 0.263E-03 0.4675227061 0.0170711079 4838.4171 + 97 -154.0865502592 0.262E-03 0.4674721392 0.0170643546 4901.8441 + 98 -154.0865249493 0.260E-03 0.4673587970 0.0170583510 4919.5731 + 100 -154.0865297703 0.258E-03 0.4673213990 0.0170642540 4929.6436 + 101 -154.0864902051 0.259E-03 0.4671328073 0.0170555762 4955.2671 + 103 -154.0865249561 0.259E-03 0.4671488719 0.0170681089 5024.4381 + 104 -154.0865242815 0.256E-03 0.4671438230 0.0170679563 5059.8621 + 105 -154.0865387028 0.254E-03 0.4671768151 0.0170715187 5108.2158 + 107 -154.0865815315 0.254E-03 0.4674494432 0.0170781570 5133.0897 + 108 -154.0865684645 0.252E-03 0.4673046530 0.0170774468 5164.5022 + 110 -154.0865439998 0.249E-03 0.4671089929 0.0170736240 5175.1466 + 111 -154.0865308652 0.247E-03 0.4670418965 0.0170712676 5213.0434 + 112 -154.0865033666 0.247E-03 0.4668757822 0.0170658977 5272.6631 + 113 -154.0865048487 0.244E-03 0.4668386482 0.0170672310 5286.7461 + 114 -154.0864905634 0.243E-03 0.4668120860 0.0170636239 5377.4870 + 119 -154.0865489362 0.234E-03 0.4670944987 0.0170741408 5415.7311 + 120 -154.0865060655 0.236E-03 0.4668501618 0.0170664037 5458.3681 + 122 -154.0865020328 0.232E-03 0.4668767965 0.0170641952 5469.2375 + 123 -154.0865216988 0.231E-03 0.4670844819 0.0170651378 5560.7851 + 125 -154.0865503623 0.229E-03 0.4673260688 0.0170695353 5640.3034 + 128 -154.0865295538 0.227E-03 0.4672099725 0.0170657742 5709.1322 + 131 -154.0865069181 0.227E-03 0.4669337796 0.0170679444 5783.5536 + 133 -154.0865185326 0.224E-03 0.4670443427 0.0170691055 5788.1501 + 134 -154.0865197135 0.222E-03 0.4670047167 0.0170702456 5813.4835 + 135 -154.0865172869 0.220E-03 0.4669699235 0.0170705662 5823.8846 + 136 -154.0865188764 0.219E-03 0.4670177229 0.0170694716 5832.4181 + 137 -154.0865074063 0.217E-03 0.4669600232 0.0170672589 5899.8931 + 138 -154.0865075926 0.216E-03 0.4670037405 0.0170661077 5929.5571 + 139 -154.0864864541 0.215E-03 0.4668968198 0.0170620911 5941.1081 + 141 -154.0864852839 0.212E-03 0.4668743577 0.0170620603 5992.9360 + 143 -154.0864678598 0.211E-03 0.4667327039 0.0170592470 6033.3566 + 144 -154.0864525020 0.210E-03 0.4667134328 0.0170542837 6051.9855 + 145 -154.0864767231 0.210E-03 0.4668194535 0.0170596716 6116.8950 + 147 -154.0865106418 0.209E-03 0.4669543782 0.0170685676 6166.9621 + 148 -154.0865069385 0.207E-03 0.4669047762 0.0170683740 6220.7260 + 152 -154.0864704193 0.205E-03 0.4666609503 0.0170627928 6240.6042 + 153 -154.0864546865 0.205E-03 0.4665381644 0.0170607078 6289.9581 + 154 -154.0864312109 0.205E-03 0.4663632189 0.0170575668 6300.8122 + 155 -154.0864290996 0.203E-03 0.4663483068 0.0170569668 6337.0182 + 156 -154.0864286094 0.202E-03 0.4662865129 0.0170587207 6386.6861 + 158 -154.0864469339 0.200E-03 0.4664590652 0.0170601366 6409.7752 + 159 -154.0864407014 0.199E-03 0.4663903047 0.0170602391 6450.8871 + 160 -154.0864383353 0.198E-03 0.4664090228 0.0170590382 6454.2251 + 161 -154.0864329674 0.196E-03 0.4663554808 0.0170585105 6463.4441 + 162 -154.0864372630 0.193E-03 0.4664081930 0.0170587996 6473.9711 + 163 -154.0864647057 0.194E-03 0.4666081330 0.0170628067 6532.7184 + 166 -154.0864437960 0.191E-03 0.4664680117 0.0170594862 6573.0290 + 168 -154.0864192843 0.190E-03 0.4663129965 0.0170555957 6595.9519 + 169 -154.0864077920 0.189E-03 0.4662035739 0.0170544778 6659.7709 + 170 -154.0864191532 0.188E-03 0.4662974673 0.0170554233 6708.7211 + 172 -154.0864237250 0.186E-03 0.4663433222 0.0170557644 6722.9491 + 174 -154.0864290784 0.185E-03 0.4663846998 0.0170568377 6772.3501 + 175 -154.0864213435 0.184E-03 0.4663001129 0.0170568374 6798.4121 + 176 -154.0864164531 0.183E-03 0.4662789476 0.0170557149 6809.5684 + 177 -154.0864194975 0.182E-03 0.4663032910 0.0170559839 6814.8746 + 180 -154.0864010141 0.174E-03 0.4661389604 0.0170545025 6880.8872 + 181 -154.0863959948 0.173E-03 0.4660820619 0.0170542459 6938.8852 + 185 -154.0864105476 0.169E-03 0.4661656551 0.0170560897 6941.3720 + 186 -154.0863897846 0.170E-03 0.4660094317 0.0170537262 6972.4003 + 188 -154.0863881105 0.168E-03 0.4660882939 0.0170511015 6975.2695 + 189 -154.0863786800 0.167E-03 0.4660607076 0.0170486479 6991.6723 + 190 -154.0863697393 0.167E-03 0.4660183970 0.0170466984 7015.9566 +========== ================= =========== =============== =============== ================= + n_d = 7516902 + Using pt2-matching weight in selection + # PT2 weight 0.2897108 3.075703 + # Total weight 0.2897108 4.263135 + +.. >>>>> [ RES MEM : 12.389267 GB ] [ VIRT MEM : 16.040005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24421.767921 s ] [ CPU TIME: 1717065.627665 s ] <<<<< .. + +* Number of generators 5241965 + +.. >>>>> [ RES MEM : 12.389267 GB ] [ VIRT MEM : 16.040005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24421.779053 s ] [ CPU TIME: 1717065.638723 s ] <<<<< .. + +* Number of selectors 5241965 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.3724241 2.594696 + # Total weight 0.3724241 3.596426 +* Correlation ratio 0.8715973167470698 + +Summary at N_det = 5315253 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16711995 -154.00107118 +# Excit. (au) 0.00000000 0.16604877 +# Excit. (eV) 0.00000000 4.51841891 +# PT2 -0.07563369 0.00014476 -0.08529856 0.00016680 +# rPT2 -0.07454612 0.00014268 -0.08386887 0.00016400 +# +# E+PT2 -154.24275364 0.00014476 -154.08636974 0.00016680 +# E+rPT2 -154.24166607 0.00014268 -154.08494005 0.00016400 +# Excit. (au) 0.00000000 0.00020472 0.15638390 0.00022085 +# Excit. (eV) 0.00000000 0.00557078 4.25542442 0.00600973 +# ============ ============================= ============================= + + N_det = 5315253 + N_states = 2 + N_sop = 341855 + + * State 1 + < S^2 > = 3.957910622271168E-012 + E = -154.167119948800 + Variance = 0.421946709312655 + PT norm = 0.120786212889085 + PT2 = -7.563369389641683E-002 + rPT2 = -7.454611753622567E-002 + E+PT2 = -154.242753642697 +/- 1.447605247032500E-004 + E+rPT2 = -154.241666066336 +/- 1.426789375633737E-004 + + * State 2 + < S^2 > = 2.731163748261638E-011 + E = -154.001071180047 + Variance = 0.466018396962813 + PT norm = 0.130563005301757 + PT2 = -8.529855928770119E-002 + rPT2 = -8.386887192672417E-002 + E+PT2 = -154.086369739335 +/- 1.667951326719948E-004 + E+rPT2 = -154.084940051974 +/- 1.639994829559272E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.166048768753001 4.51841890833873 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.156383903361716 4.25542442269164 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156726014362505 4.26473374082945 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.549720115036 + Vee = 148.606578319309 + Vecp = 0.000000000000000E+000 + T = 153.937450066886 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.542784261453 + Vee = 147.838284594553 + Vecp = 0.000000000000000E+000 + T = 153.864856706813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0766 -154.27879420 + -0.0803 -154.27230549 + -0.0882 -154.26999714 + -0.1572 -154.25893556 + -0.2608 -154.26012834 + -0.2729 -154.25806017 + -0.2805 -154.25746645 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0896 -154.13707021 0.14172399 3.85650759 + -0.1001 -154.13695253 0.13535297 3.68314325 + -0.1126 -154.14645947 0.12353766 3.36163239 + -0.1353 -154.14005548 0.11888008 3.23489291 + -0.1901 -154.10966983 0.15045851 4.09418628 + -0.2664 -154.10384334 0.15421683 4.19645523 + -0.3845 -154.09903121 0.15843523 4.31124398 + =========== =================== =================== =================== + +* Number of unique beta determinants 1219869 +* Number of unique alpha determinants 1219869 + +.. >>>>> [ RES MEM : 13.142895 GB ] [ VIRT MEM : 18.912621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25963.135946 s ] [ CPU TIME: 1823296.195493 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12810966 +* Number of threads for diagonalization 72 +* Memory(Gb) 20.59375291317701 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1665886288 0.000306 0.991E-03 -154.0000578390 0.000602 0.233E-02 + 2 -154.1701320696 0.000010 0.899E-04 -154.0086883774 0.000030 0.243E-03 + 3 -154.1702405001 0.000001 0.179E-04 -154.0089528907 0.000004 0.389E-04 + 4 -154.1702694318 0.000000 0.422E-05 -154.0090352008 0.000001 0.152E-04 + 5 -154.1702767844 0.000000 0.291E-06 -154.0090657477 0.000001 0.340E-05 + 6 -154.1702774353 0.000000 0.400E-07 -154.0090718080 0.000000 0.842E-06 + 7 -154.1702775275 0.000000 0.449E-08 -154.0090733395 0.000000 0.106E-06 + 8 -154.1702775389 0.000000 0.710E-09 -154.0090736003 0.000000 0.145E-07 + 9 -154.1702775404 0.000000 0.921E-10 -154.0090736328 0.000000 0.299E-08 + 10 -154.1702775406 0.000000 0.151E-10 -154.0090736383 0.000000 0.570E-09 + 11 -154.1702775406 -0.000000 0.220E-11 -154.0090736394 0.000000 0.997E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.064598 GB ] [ VIRT MEM : 33.555695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42672.915427 s ] [ CPU TIME: 2970654.147884 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.083572 GB ] [ VIRT MEM : 18.855972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42674.352678 s ] [ CPU TIME: 2970660.898920 s ] <<<<< .. + +* Energy of state 1 -154.1702775406144 +* S^2 of state 1 -0.2725994925733755E-11 +* Energy of state 2 -154.0090736393729 +* S^2 of state 2 0.2605755803737633E-09 +* Saved determinants 12810966 + Using pt2-matching weight in selection + # PT2 weight 0.3724241 2.594696 + # Total weight 0.3724241 3.665239 + +.. >>>>> [ RES MEM : 11.996346 GB ] [ VIRT MEM : 16.706253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42885.720904 s ] [ CPU TIME: 2972900.670470 s ] <<<<< .. + +* Number of generators 12608892 + +.. >>>>> [ RES MEM : 11.996346 GB ] [ VIRT MEM : 16.706253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42885.749361 s ] [ CPU TIME: 2972902.714955 s ] <<<<< .. + +* Number of selectors 12608892 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1702775406144 +* PT2 Energy denominator -154.0090736393729 + +.. >>>>> [ RES MEM : 13.694752 GB ] [ VIRT MEM : 18.416542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42896.297946 s ] [ CPU TIME: 2973411.705960 s ] <<<<< .. + +* Number of generators 12281344 + +.. >>>>> [ RES MEM : 13.694752 GB ] [ VIRT MEM : 18.416542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42896.324358 s ] [ CPU TIME: 2973411.732251 s ] <<<<< .. + +* Number of selectors 12281344 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13348304 +* Number of fragmented tasks 30400 +* Number of threads for PT2 72 +* Memory (Gb) 27.96811608552933 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2441508891 0.138E-02 0.4184024421 0.0139603621 1007.6622 + 4 -154.2432339660 0.143E-02 0.4149592196 0.0137481051 1182.5007 + 5 -154.2430596690 0.110E-02 0.4130351193 0.0137531133 1364.3061 + 6 -154.2436151064 0.106E-02 0.4142654414 0.0139381652 1477.7774 + 7 -154.2435253082 0.891E-03 0.4123504339 0.0139799740 1535.3288 + 8 -154.2434523613 0.691E-03 0.4128929919 0.0139354748 1754.0167 + 9 -154.2430312599 0.746E-03 0.4104766282 0.0138452898 1899.8338 + 11 -154.2429257734 0.723E-03 0.4098229294 0.0138226477 2026.1016 + 12 -154.2431862033 0.711E-03 0.4105873988 0.0138906058 2123.1587 + 13 -154.2432763453 0.659E-03 0.4116712824 0.0138978478 2240.1716 + 14 -154.2432434948 0.610E-03 0.4115725949 0.0138908591 2383.6828 + 15 -154.2433808725 0.548E-03 0.4121818437 0.0139258511 2389.3952 + 16 -154.2432460209 0.530E-03 0.4113273612 0.0138967532 2559.7687 + 18 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10235.2307 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 15.889305 GB ] [ VIRT MEM : 19.588097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53172.486526 s ] [ CPU TIME: 3704164.163596 s ] <<<<< .. + +* Number of generators 12537420 + +.. >>>>> [ RES MEM : 15.889305 GB ] [ VIRT MEM : 19.588097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53172.514203 s ] [ CPU TIME: 3704164.191149 s ] <<<<< .. + +* Number of selectors 12537420 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14003346 +* Number of fragmented tasks 57472 +* Number of threads for PT2 72 +* Memory (Gb) 27.98077510073781 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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12316.6389 + 144 -154.0884531013 0.191E-03 0.4420584800 0.0155099275 12375.9424 + 146 -154.0884447536 0.190E-03 0.4420836635 0.0155061203 12426.5402 + 147 -154.0884372191 0.189E-03 0.4420195658 0.0155049969 12591.6468 + 149 -154.0884496912 0.189E-03 0.4421642451 0.0155055391 12605.7018 + 150 -154.0884376977 0.188E-03 0.4420886820 0.0155028643 12621.5990 + 151 -154.0884284702 0.187E-03 0.4420236612 0.0155010213 12723.9028 + 152 -154.0883917527 0.189E-03 0.4417358193 0.0154962940 12760.5780 + 153 -154.0884112653 0.189E-03 0.4418542250 0.0154995914 12838.1070 + 154 -154.0884054018 0.188E-03 0.4418071049 0.0154988002 12901.9776 + 155 -154.0884024219 0.187E-03 0.4418237108 0.0154975711 12950.6448 + 156 -154.0883910651 0.186E-03 0.4417791812 0.0154948496 12964.6741 + 157 -154.0883878949 0.185E-03 0.4417951334 0.0154931842 13042.9768 + 158 -154.0883942326 0.183E-03 0.4418279656 0.0154944616 13049.8031 + 159 -154.0883633351 0.185E-03 0.4415939590 0.0154901921 13074.9428 + 160 -154.0883400994 0.185E-03 0.4414747452 0.0154855230 13215.9698 + 162 -154.0883228049 0.184E-03 0.4413903321 0.0154816143 13264.1349 + 163 -154.0883261982 0.183E-03 0.4413915520 0.0154824790 13373.4198 + 165 -154.0883410830 0.182E-03 0.4414850034 0.0154850514 13415.9127 + 167 -154.0883488834 0.176E-03 0.4414779564 0.0154879725 13550.3238 + 170 -154.0883494442 0.172E-03 0.4414763756 0.0154878460 13582.7461 + 171 -154.0883318320 0.172E-03 0.4413650787 0.0154851413 13658.9249 + 172 -154.0883099982 0.173E-03 0.4412030155 0.0154819194 13791.9918 + 175 -154.0883456441 0.171E-03 0.4414319792 0.0154885630 13804.5639 + 176 -154.0883393029 0.171E-03 0.4413548922 0.0154887905 13854.5505 + 177 -154.0883178812 0.171E-03 0.4412155047 0.0154850846 13944.3139 + 179 -154.0883227533 0.169E-03 0.4412582649 0.0154853780 13982.5062 + 181 -154.0883208344 0.167E-03 0.4412153512 0.0154856399 14111.5239 + 183 -154.0883271994 0.166E-03 0.4412470910 0.0154871623 14151.2319 + 184 -154.0883125254 0.165E-03 0.4411582136 0.0154848991 14163.1550 + 185 -154.0883398884 0.167E-03 0.4413777348 0.0154881409 14180.0517 + 186 -154.0883641229 0.168E-03 0.4415523987 0.0154913809 14193.7398 + 188 -154.0883833237 0.167E-03 0.4416300599 0.0154951344 14276.1917 + 189 -154.0883795454 0.166E-03 0.4416089343 0.0154941686 14319.5868 + 190 -154.0883698574 0.165E-03 0.4415385766 0.0154930338 14367.7392 + 191 -154.0883561170 0.165E-03 0.4414463920 0.0154911947 14402.0238 + 192 -154.0883476585 0.165E-03 0.4414203563 0.0154889412 14453.4948 + 193 -154.0883406550 0.164E-03 0.4413073506 0.0154898654 14497.6518 + 194 -154.0883355961 0.163E-03 0.4412813770 0.0154891729 14521.6090 + 195 -154.0883284588 0.162E-03 0.4412294902 0.0154879319 14549.9348 + 196 -154.0883330536 0.162E-03 0.4413027035 0.0154873781 14619.1992 + 197 -154.0883357518 0.161E-03 0.4413226821 0.0154883615 14702.7428 + 199 -154.0883282971 0.158E-03 0.4412660734 0.0154876908 14709.6912 + 200 -154.0883341220 0.157E-03 0.4412363638 0.0154906597 14750.9246 + 201 -154.0883530906 0.157E-03 0.4413305873 0.0154945030 14834.4017 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.3724241 2.594696 + # Total weight 0.3724241 3.665239 + +.. >>>>> [ RES MEM : 16.205757 GB ] [ VIRT MEM : 19.971764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68050.532402 s ] [ CPU TIME: 4762584.890798 s ] <<<<< .. + +* Number of generators 12608892 + +.. >>>>> [ RES MEM : 16.205757 GB ] [ VIRT MEM : 19.971764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68050.559615 s ] [ CPU TIME: 4762584.917887 s ] <<<<< .. + +* Number of selectors 12608892 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.4998130 2.000748 + # Total weight 0.4998130 2.826235 + +Summary at N_det = 12810966 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17027754 -154.00907364 +# Excit. (au) 0.00000000 0.16120390 +# Excit. (eV) 0.00000000 4.38658330 +# PT2 -0.07360224 0.00013815 -0.07927234 0.00015658 +# rPT2 -0.07258258 0.00013623 -0.07806295 0.00015419 +# +# E+PT2 -154.24387978 0.00013815 -154.08834598 0.00015658 +# E+rPT2 -154.24286012 0.00013623 -154.08713659 0.00015419 +# Excit. (au) 0.00000000 0.00019537 0.15553380 0.00020881 +# Excit. (eV) 0.00000000 0.00531624 4.23229187 0.00568194 +# ============ ============================= ============================= + + N_det = 12810966 + N_states = 2 + N_sop = 629111 + + * State 1 + < S^2 > = -2.725994925733755E-012 + E = -154.170277540614 + Variance = 0.414292144536171 + PT norm = 0.118525575997476 + PT2 = -7.360223796001120E-002 + rPT2 = -7.258257528463431E-002 + E+PT2 = -154.243879778574 +/- 1.381460867612961E-004 + E+rPT2 = -154.242860115899 +/- 1.362322535365998E-004 + + * State 2 + < S^2 > = 2.605755803737633E-010 + E = -154.009073639373 + Variance = 0.441307998311972 + PT norm = 0.124468947165674 + PT2 = -7.927234121812780E-002 + rPT2 = -7.806294950467717E-002 + E+PT2 = -154.088345980591 +/- 1.565764809032849E-004 + E+rPT2 = -154.087136588878 +/- 1.541877246786562E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.161203901241493 4.38658329680850 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155533797983376 4.23229186805471 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155723527021451 4.23745466016413 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.560248129535 + Vee = 148.604239788565 + Vecp = 0.000000000000000E+000 + T = 153.947159020315 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.634082373005 + Vee = 147.884637892308 + Vecp = 0.000000000000000E+000 + T = 153.901799061283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0745 -154.28699830 + -0.0766 -154.28286951 + -0.0803 -154.27604016 + -0.0882 -154.27186034 + -0.1572 -154.25969765 + -0.2608 -154.26053771 + -0.2729 -154.25857071 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0839 -154.11666991 0.17032840 4.63487352 + -0.0896 -154.12627709 0.15659242 4.26109847 + -0.1001 -154.13203242 0.14400773 3.91865148 + -0.1126 -154.14125115 0.13060919 3.55405860 + -0.1353 -154.13832933 0.12136832 3.30260159 + -0.1901 -154.11264061 0.14789710 4.02448666 + -0.2664 -154.10635681 0.15221389 4.14195256 + =========== =================== =================== =================== + +Wall time: 18:54:59 + diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.natorb.out new file mode 100644 index 0000000..6783530 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.natorb.out @@ -0,0 +1,265 @@ +Date: 22/01/2021 05:24:53 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.105:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017498 s ] [ CPU TIME: 0.031458 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023895 s ] [ CPU TIME: 0.031997 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036112 s ] [ CPU TIME: 0.032867 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050863 s ] [ CPU TIME: 0.033927 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092051 s ] [ CPU TIME: 1.342770 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109106 s ] [ CPU TIME: 2.396630 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 12810966 +* Dimension of the psi arrays 12810966 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1219869 +* Number of unique alpha determinants 1219869 + Read psi_coef 12810966 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.492569 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.343969 s ] [ CPU TIME: 4523.834509 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 3.493027 GB ] [ VIRT MEM : 8.477139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.352856 s ] [ CPU TIME: 4524.465494 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9848024825 9.9848024825 + 6 1.9801168345 11.9649193170 + 7 1.9787873020 13.9437066190 + 8 1.9759208182 15.9196274372 + 9 1.9752592197 17.8948866569 + 10 1.9712885105 19.8661751675 + 11 1.9634681744 21.8296433419 + 12 1.9625814817 23.7922248236 + 13 1.9077395117 25.6999643353 + 14 1.0161676689 26.7161320041 + 15 0.9721870678 27.6883190719 + 16 0.0670141750 27.7553332469 + 17 0.0264884783 27.7818217252 + 18 0.0209261526 27.8027478778 + 19 0.0159873729 27.8187352507 + 20 0.0147658344 27.8335010851 + 21 0.0143974749 27.8478985600 + 22 0.0126652884 27.8605638484 + 23 0.0120362191 27.8726000676 + 24 0.0092210559 27.8818211235 + 25 0.0090247410 27.8908458645 + 26 0.0075099756 27.8983558401 + 27 0.0066747737 27.9050306138 + 28 0.0065879544 27.9116185681 + 29 0.0065137867 27.9181323549 + 30 0.0064059685 27.9245383234 + 31 0.0060862881 27.9306246114 + 32 0.0049865293 27.9356111408 + 33 0.0049079662 27.9405191070 + 34 0.0043148348 27.9448339418 + 35 0.0042473372 27.9490812791 + 36 0.0040030434 27.9530843225 + 37 0.0030687497 27.9561530722 + 38 0.0029337467 27.9590868189 + 39 0.0027777802 27.9618645991 + 40 0.0027133157 27.9645779148 + 41 0.0025148808 27.9670927956 + 42 0.0023904769 27.9694832725 + 43 0.0021560243 27.9716392968 + 44 0.0017793809 27.9734186777 + 45 0.0017341491 27.9751528268 + 46 0.0016813498 27.9768341766 + 47 0.0015866905 27.9784208671 + 48 0.0014943242 27.9799151913 + 49 0.0012442015 27.9811593928 + 50 0.0011014101 27.9822608028 + 51 0.0010923870 27.9833531898 + 52 0.0010397468 27.9843929366 + 53 0.0009001451 27.9852930816 + 54 0.0008756558 27.9861687374 + 55 0.0008190774 27.9869878148 + 56 0.0008098663 27.9877976811 + 57 0.0007837320 27.9885814131 + 58 0.0006921624 27.9892735755 + 59 0.0006032758 27.9898768513 + 60 0.0005335870 27.9904104383 + 61 0.0005185418 27.9909289801 + 62 0.0004894894 27.9914184695 + 63 0.0004810518 27.9918995213 + 64 0.0004710891 27.9923706104 + 65 0.0004518146 27.9928224250 + 66 0.0003635420 27.9931859670 + 67 0.0003429836 27.9935289506 + 68 0.0003295726 27.9938585231 + 69 0.0003214455 27.9941799686 + 70 0.0003189274 27.9944988961 + 71 0.0003121848 27.9948110809 + 72 0.0003071429 27.9951182237 + 73 0.0003048805 27.9954231043 + 74 0.0002710050 27.9956941093 + 75 0.0002506028 27.9959447121 + 76 0.0002456188 27.9961903309 + 77 0.0002344890 27.9964248199 + 78 0.0002313657 27.9966561856 + 79 0.0001746162 27.9968308018 + 80 0.0001672244 27.9969980262 + 81 0.0001662078 27.9971642341 + 82 0.0001603680 27.9973246021 + 83 0.0001594132 27.9974840153 + 84 0.0001544503 27.9976384656 + 85 0.0001402463 27.9977787119 + 86 0.0001363079 27.9979150197 + 87 0.0001306908 27.9980457105 + 88 0.0001306654 27.9981763760 + 89 0.0001175145 27.9982938905 + 90 0.0001118883 27.9984057788 + 91 0.0001104496 27.9985162284 + 92 0.0000931548 27.9986093832 + 93 0.0000850064 27.9986943896 + 94 0.0000821023 27.9987764920 + 95 0.0000805044 27.9988569964 + 96 0.0000727575 27.9989297539 + 97 0.0000710823 27.9990008362 + 98 0.0000643005 27.9990651367 + 99 0.0000621375 27.9991272742 + 100 0.0000616660 27.9991889402 + 101 0.0000543718 27.9992433120 + 102 0.0000521890 27.9992955010 + 103 0.0000506666 27.9993461676 + 104 0.0000466180 27.9993927856 + 105 0.0000451196 27.9994379052 + 106 0.0000441579 27.9994820630 + 107 0.0000419137 27.9995239768 + 108 0.0000418506 27.9995658274 + 109 0.0000406112 27.9996064385 + 110 0.0000396823 27.9996461208 + 111 0.0000356799 27.9996818007 + 112 0.0000336483 27.9997154490 + 113 0.0000324052 27.9997478542 + 114 0.0000311871 27.9997790412 + 115 0.0000289732 27.9998080144 + 116 0.0000280933 27.9998361077 + 117 0.0000271824 27.9998632901 + 118 0.0000257155 27.9998890056 + 119 0.0000223889 27.9999113944 + 120 0.0000159326 27.9999273270 + 121 0.0000141037 27.9999414307 + 122 0.0000131623 27.9999545930 + 123 0.0000094292 27.9999640222 + 124 0.0000086069 27.9999726291 + 125 0.0000079955 27.9999806246 + 126 0.0000066651 27.9999872897 + 127 0.0000066397 27.9999939294 + 128 0.0000060706 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.384452 s ] [ CPU TIME: 4526.683233 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.499546 GB ] [ VIRT MEM : 8.567253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.385341 s ] [ CPU TIME: 4526.745271 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:13 + diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.nofci.out new file mode 100644 index 0000000..00efaa0 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.nofci.out @@ -0,0 +1,6398 @@ +Date: 22/01/2021 05:28:06 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.105:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016219 s ] [ CPU TIME: 1.032290 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018530 s ] [ CPU TIME: 1.171195 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034599 s ] [ CPU TIME: 2.134540 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038181 s ] [ CPU TIME: 2.349795 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051079 s ] [ CPU TIME: 3.117088 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054496 s ] [ CPU TIME: 3.320114 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059237 s ] [ CPU TIME: 3.568988 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063949 s ] [ CPU TIME: 3.822665 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067920 s ] [ CPU TIME: 4.059774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069039 s ] [ CPU TIME: 4.128986 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021988 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142246 s ] [ CPU TIME: 7.303215 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145261 s ] [ CPU TIME: 7.493619 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151093 s ] [ CPU TIME: 7.860848 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153539 s ] [ CPU TIME: 8.015498 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 414.752938000000 s + wall time : 7.25330185890198 s ( x 57.1812597997661 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.260761 GB ] [ VIRT MEM : 5.409622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.372456 s ] [ CPU TIME: 419.392858 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 2.205882 % in 7.52297687530518 s 420.715114593506 MB + 100.0000 % in 8.94982790946960 s 418.097145080566 MB + Molecular integrals provided: + Size of MO map 420.314685821533 MB + Number of MO integrals: 21618267 + cpu time : 688.768884000000 s + wall time : 12.5007598400116 s ( x 55.0981614569888 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.336510 GB ] [ VIRT MEM : 6.542263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.825487 s ] [ CPU TIME: 1107.810007 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.336510 GB ] [ VIRT MEM : 6.542263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.826995 s ] [ CPU TIME: 1107.915789 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.338058 GB ] [ VIRT MEM : 6.543762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.846420 s ] [ CPU TIME: 1109.274166 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.338058 GB ] [ VIRT MEM : 6.543762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.847042 s ] [ CPU TIME: 1109.318236 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341080 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.865409 s ] [ CPU TIME: 1110.604568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.341152 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.925393 s ] [ CPU TIME: 1114.755443 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341152 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.926035 s ] [ CPU TIME: 1114.800976 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341644 GB ] [ VIRT MEM : 6.549736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.927274 s ] [ CPU TIME: 1114.880382 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.929667 s ] [ CPU TIME: 1115.040286 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.930299 s ] [ CPU TIME: 1115.084930 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.939126 s ] [ CPU TIME: 1115.701565 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.939711 s ] [ CPU TIME: 1115.743025 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.255466 GB ] [ VIRT MEM : 8.468704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.057709 s ] [ CPU TIME: 1183.818481 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.255466 GB ] [ VIRT MEM : 8.468704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.074469 s ] [ CPU TIME: 1183.976035 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.098989 s ] [ CPU TIME: 1185.019103 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.099667 s ] [ CPU TIME: 1185.064633 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.105132 s ] [ CPU TIME: 1185.428066 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.120873 s ] [ CPU TIME: 1186.463912 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.129520 s ] [ CPU TIME: 1187.040427 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.130151 s ] [ CPU TIME: 1187.082573 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.130748 s ] [ CPU TIME: 1187.122451 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.131839 s ] [ CPU TIME: 1187.193719 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.132114 s ] [ CPU TIME: 1187.213034 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.132729 s ] [ CPU TIME: 1187.254063 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263344 GB ] [ VIRT MEM : 8.541821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.141534 s ] [ CPU TIME: 1187.839934 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263344 GB ] [ VIRT MEM : 8.541821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.142142 s ] [ CPU TIME: 1187.880808 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.263828 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.143183 s ] [ CPU TIME: 1187.935477 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263828 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.144269 s ] [ CPU TIME: 1188.010670 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.147131 s ] [ CPU TIME: 1188.208243 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.147635 s ] [ CPU TIME: 1188.243652 s ] <<<<< .. + +* Energy of state 1 -153.6572006791256 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.225229 s ] [ CPU TIME: 1193.605431 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.226047 s ] [ CPU TIME: 1193.663270 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.227389 s ] [ CPU TIME: 1193.758105 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.264301 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.227727 s ] [ CPU TIME: 1193.782397 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.264301 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.228021 s ] [ CPU TIME: 1193.802910 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6572006791256 +* PT2 Energy denominator 98.83857178004062 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267021 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.259751 s ] [ CPU TIME: 1195.347439 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267284 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.246667 s ] [ CPU TIME: 1208.646477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.267483 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.252438 s ] [ CPU TIME: 1209.052290 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 3.267654 GB ] [ VIRT MEM : 8.561638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.309423 s ] [ CPU TIME: 1213.019379 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.7568812753434275E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.65720068 98.83857178 +# Excit. (au) 0.00000000 252.49577246 +# Excit. (eV) 0.00000000 6870.76261464 +# PT2 -0.77982199 0.00000000 0.00000000 0.00000000 +# rPT2 -0.51920967 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.43702267 0.00000000 98.83857178 0.00000000 +# E+rPT2 -154.17641035 0.00000000 98.83857178 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.27559445 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6891.98266022 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.657200679126 + Variance = 1.66370778409793 + PT norm = 0.708477548911493 + PT2 = -0.779821993526351 + rPT2 = -0.519209666477970 + E+PT2 = -154.437022672652 +/- 0.000000000000000E+000 + E+rPT2 = -154.176410345604 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385717800406 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.495772459166 6870.76261463983 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.275594452693 6891.98266021529 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.014982125644 6884.89103481436 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267654 GB ] [ VIRT MEM : 8.561638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.311153 s ] [ CPU TIME: 1213.140346 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.852095606701 + Vee = 149.641187148210 + Vecp = 0.000000000000000E+000 + T = 153.715135999325 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.391600 s ] [ CPU TIME: 1218.734918 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.406178 s ] [ CPU TIME: 1219.741085 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.408996 s ] [ CPU TIME: 1219.931805 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.292896 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.617938 s ] [ CPU TIME: 1234.568706 s ] <<<<< .. + +* Energy of state 1 -153.7050818375457 +* S^2 of state 1 0.1019883174716466E-17 +* Energy of state 2 -153.5164520946932 +* S^2 of state 2 0.5383220137085404E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2609694 + +.. >>>>> [ RES MEM : 3.293064 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.663076 s ] [ CPU TIME: 1237.706468 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.293064 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.663360 s ] [ CPU TIME: 1237.727207 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7050818375457 +* PT2 Energy denominator -153.5164520946932 + +.. >>>>> [ RES MEM : 3.297340 GB ] [ VIRT MEM : 8.599815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.670460 s ] [ CPU TIME: 1238.222273 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.297340 GB ] [ VIRT MEM : 8.599815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.670742 s ] [ CPU TIME: 1238.242734 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1771538492292166E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.3689771240 0.00 1.5807471512 0.3229913055 0.4348 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.299450 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.124521 s ] [ CPU TIME: 1254.722471 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.299450 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.124738 s ] [ CPU TIME: 1254.725788 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1771538492292166E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2684090151 0.00 1.6288807148 0.4572520994 0.4139 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2609694 + +.. >>>>> [ RES MEM : 3.299454 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.557633 s ] [ CPU TIME: 1270.630028 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.299454 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.557924 s ] [ CPU TIME: 1270.650941 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.127908 0.2643442 + # Total weight 2.127908 0.2759430 +* Correlation ratio 0.8058136219794788E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70508184 -153.51645209 +# Excit. (au) 0.00000000 0.18862974 +# Excit. (eV) 0.00000000 5.13287875 +# PT2 -0.66389529 0.00000000 -0.75195692 0.00000000 +# rPT2 -0.50181379 0.00000000 -0.51601018 0.00000000 +# +# E+PT2 -154.36897712 0.00000000 -154.26840902 0.00000000 +# E+rPT2 -154.20689563 0.00000000 -154.03246228 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10056811 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.73659870 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 1.019883174716466E-018 + E = -153.705081837546 + Variance = 1.58074715119604 + PT norm = 0.568323240297271 + PT2 = -0.663895286458428 + rPT2 = -0.501813794026859 + E+PT2 = -154.368977124004 +/- 0.000000000000000E+000 + E+rPT2 = -154.206895631573 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 5.383220137085404E-018 + E = -153.516452094693 + Variance = 1.62888071475379 + PT norm = 0.676204184684301 + PT2 = -0.751956920389875 + rPT2 = -0.516010181565323 + E+PT2 = -154.268409015083 +/- 0.000000000000000E+000 + E+rPT2 = -154.032462276259 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.188629742852470 5.13287875110649 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100568108921023 2.73659870131622 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.174433355314022 4.74657521892407 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.756919203066 + Vee = 149.470765597069 + Vecp = 0.000000000000000E+000 + T = 153.742499988411 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.709524700052 + Vee = 148.726244281688 + Vecp = 0.000000000000000E+000 + T = 153.628256543630 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5192 -155.08629602 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857178 253.92486780 6909.65029484 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.299477 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.600896 s ] [ CPU TIME: 1273.576361 s ] <<<<< .. + +* Energy of state 1 -153.7319435503143 +* S^2 of state 1 -0.5114327768475607E-17 +* Energy of state 2 -153.5523552286371 +* S^2 of state 2 0.1028184263829158E-17 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.127908 0.2643442 + # Total weight 2.127908 0.2958385 + +.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.660649 s ] [ CPU TIME: 1277.602173 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.660944 s ] [ CPU TIME: 1277.622616 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7319435503143 +* PT2 Energy denominator -153.5523552286371 + +.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.664936 s ] [ CPU TIME: 1277.892710 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.665209 s ] [ CPU TIME: 1277.911846 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1782525379210710E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.3456994940 0.00 1.5234957541 0.2819603775 0.4194 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.299908 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.102121 s ] [ CPU TIME: 1296.421111 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.299908 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.102346 s ] [ CPU TIME: 1296.428088 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1782525379210710E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2036367118 0.00 1.5552502279 0.3253697357 0.4402 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.127908 0.2643442 + # Total weight 2.127908 0.2958385 + +.. >>>>> [ RES MEM : 3.300156 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.634066 s ] [ CPU TIME: 1320.602605 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.300156 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.645021 s ] [ CPU TIME: 1321.368322 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.346609 0.5569544 + # Total weight 1.346609 0.6233107 +* Correlation ratio 0.1288970071498437 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73194355 -153.55235523 +# Excit. (au) 0.00000000 0.17958832 +# Excit. (eV) 0.00000000 4.88684905 +# PT2 -0.61375594 0.00000000 -0.65128148 0.00000000 +# rPT2 -0.47876358 0.00000000 -0.49139607 0.00000000 +# +# E+PT2 -154.34569949 0.00000000 -154.20363671 0.00000000 +# E+rPT2 -154.21070713 0.00000000 -154.04375130 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14206278 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.86572671 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 9 + + * State 1 + < S^2 > = -5.114327768475607E-018 + E = -153.731943550314 + Variance = 1.52349575405247 + PT norm = 0.530999413884455 + PT2 = -0.613755943648701 + rPT2 = -0.478763583024119 + E+PT2 = -154.345699493963 +/- 0.000000000000000E+000 + E+rPT2 = -154.210707133338 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.028184263829158E-018 + E = -153.552355228637 + Variance = 1.55525022793871 + PT norm = 0.570411900073840 + PT2 = -0.651281483166724 + rPT2 = -0.491396072809990 + E+PT2 = -154.203636711804 +/- 0.000000000000000E+000 + E+rPT2 = -154.043751301447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.179588321677215 4.88684905330552 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.142062782159192 3.86572671330151 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.166955831891357 4.54310136317526 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.826452658187 + Vee = 149.462204457092 + Vecp = 0.000000000000000E+000 + T = 153.793732870740 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.668270085182 + Vee = 148.591830616156 + Vecp = 0.000000000000000E+000 + T = 153.685512460348 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5018 -154.28987379 + -0.5192 -154.60391750 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5160 -154.26912540 0.02074839 0.56459271 + 0.0000 98.53691215 253.14082965 6888.31552182 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.301964 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.719408 s ] [ CPU TIME: 1326.501297 s ] <<<<< .. + +* Energy of state 1 -153.7505013764182 +* S^2 of state 1 -0.8263776958767430E-18 +* Energy of state 2 -153.5591309529521 +* S^2 of state 2 0.9244225457582865E-19 +* Saved determinants 44 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + Using pt2-matching weight in selection + # PT2 weight 1.346609 0.5569544 + # Total weight 1.346609 0.6092641 + +.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.776337 s ] [ CPU TIME: 1330.373935 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.776620 s ] [ CPU TIME: 1330.393900 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7505013764182 +* PT2 Energy denominator -153.5591309529521 + +.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.780691 s ] [ CPU TIME: 1330.669510 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.781037 s ] [ CPU TIME: 1330.692978 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 44 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1810007497668266E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 43 -154.3292363691 0.00 1.4835730912 0.2530632162 0.6491 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.302792 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.448164 s ] [ CPU TIME: 1365.484047 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.302792 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.448442 s ] [ CPU TIME: 1365.502086 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 44 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1810007497668266E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 43 -154.1985338501 0.00 1.5460446510 0.3091828521 0.5720 +========== ================= =========== =============== =============== ================= + n_d = 62 + Using pt2-matching weight in selection + # PT2 weight 1.346609 0.5569544 + # Total weight 1.346609 0.6092641 + +.. >>>>> [ RES MEM : 3.303246 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.041246 s ] [ CPU TIME: 1396.764813 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.303246 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.041526 s ] [ CPU TIME: 1396.783306 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8028380 1.245581 + # Total weight 0.8028380 1.362568 +* Correlation ratio 0.1621756859098723 + +Summary at N_det = 44 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.75050138 -153.55913095 +# Excit. (au) 0.00000000 0.19137042 +# Excit. (eV) 0.00000000 5.20745650 +# PT2 -0.57873499 0.00000000 -0.63940290 0.00000000 +# rPT2 -0.46185618 0.00000000 -0.48839847 0.00000000 +# +# E+PT2 -154.32923637 0.00000000 -154.19853385 0.00000000 +# E+rPT2 -154.21235756 0.00000000 -154.04752942 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.13070252 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.55659809 0.00000000 +# ============ ============================= ============================= + + N_det = 44 + N_states = 2 + N_sop = 18 + + * State 1 + < S^2 > = -8.263776958767430E-019 + E = -153.750501376418 + Variance = 1.48357309121028 + PT norm = 0.503053889938590 + PT2 = -0.578734992651868 + rPT2 = -0.461856181857348 + E+PT2 = -154.329236369070 +/- 0.000000000000000E+000 + E+rPT2 = -154.212357558276 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 9.244225457582865E-020 + E = -153.559130952952 + Variance = 1.54604465097919 + PT norm = 0.556042131549837 + PT2 = -0.639402897099315 + rPT2 = -0.488398466336427 + E+PT2 = -154.198533850051 +/- 0.000000000000000E+000 + E+rPT2 = -154.047529419289 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.191370423466140 5.20745649835220 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.130702519018693 3.55659808703576 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.164828138987048 4.48520386762520 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.873941717802 + Vee = 149.458568808539 + Vecp = 0.000000000000000E+000 + T = 153.826299752804 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.695539661176 + Vee = 148.606819914992 + Vecp = 0.000000000000000E+000 + T = 153.691017013191 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4788 -154.25744189 + -0.5018 -154.27651875 + -0.5192 -154.47839419 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4914 -154.66309620 -0.40565430 -11.03842014 + -0.5160 -154.29655842 -0.02003968 -0.54530765 + 0.0000 98.37226938 252.85066357 6880.41969754 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.305408 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.091860 s ] [ CPU TIME: 1400.083871 s ] <<<<< .. + +* Energy of state 1 -153.7685059398711 +* S^2 of state 1 -0.2637191828402966E-17 +* Energy of state 2 -153.5952177288258 +* S^2 of state 2 -0.3727793432607302E-17 +* Saved determinants 110 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 51 +* Number of unique alpha determinants 51 + Using pt2-matching weight in selection + # PT2 weight 0.8028380 1.245581 + # Total weight 0.8028380 1.323947 + +.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.160329 s ] [ CPU TIME: 1404.689113 s ] <<<<< .. + +* Number of generators 110 + +.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.160654 s ] [ CPU TIME: 1404.712172 s ] <<<<< .. + +* Number of selectors 110 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7685059398711 +* PT2 Energy denominator -153.5952177288258 + +.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.164926 s ] [ CPU TIME: 1405.005425 s ] <<<<< .. + +* Number of generators 110 + +.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.165198 s ] [ CPU TIME: 1405.024790 s ] <<<<< .. + +* Number of selectors 110 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 110 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1882529892027378E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -154.3085867640 0.569E-02 1.4385909284 0.2259295570 1.0191 + 106 -154.3168296287 0.00 1.4451083384 0.2311219018 1.1131 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.297926 s ] [ CPU TIME: 1477.028498 s ] <<<<< .. + +* Number of generators 110 + +.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.298215 s ] [ CPU TIME: 1477.046943 s ] <<<<< .. + +* Number of selectors 110 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 110 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1882529892027378E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 71 -154.1626119593 0.651E-02 1.4720936378 0.2476533870 1.0509 + 107 -154.1736879074 0.00 1.4823785446 0.2547559826 1.1344 +========== ================= =========== =============== =============== ================= + n_d = 155 + Using pt2-matching weight in selection + # PT2 weight 0.8028380 1.245581 + # Total weight 0.8028380 1.323947 + +.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.461435 s ] [ CPU TIME: 1550.588479 s ] <<<<< .. + +* Number of generators 110 + +.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.461715 s ] [ CPU TIME: 1550.606894 s ] <<<<< .. + +* Number of selectors 110 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7922991 1.262150 + # Total weight 0.7922991 1.341558 +* Correlation ratio 0.1942960465777681 + +Summary at N_det = 110 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76850594 -153.59521773 +# Excit. (au) 0.00000000 0.17328821 +# Excit. (eV) 0.00000000 4.71541424 +# PT2 -0.54832369 0.00000000 -0.57847018 0.00000000 +# rPT2 -0.44538537 0.00000000 -0.46102205 0.00000000 +# +# E+PT2 -154.31682963 0.00000000 -154.17368791 0.00000000 +# E+rPT2 -154.21389131 0.00000000 -154.05623978 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14314172 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.89508615 0.00000000 +# ============ ============================= ============================= + + N_det = 110 + N_states = 2 + N_sop = 34 + + * State 1 + < S^2 > = -2.637191828402966E-018 + E = -153.768505939871 + Variance = 1.44510833844851 + PT norm = 0.480751392916950 + PT2 = -0.548323688841311 + rPT2 = -0.445385374139932 + E+PT2 = -154.316829628712 +/- 0.000000000000000E+000 + E+rPT2 = -154.213891314011 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -3.727793432607302E-018 + E = -153.595217728826 + Variance = 1.48237854464082 + PT norm = 0.504733575837360 + PT2 = -0.578470178591855 + rPT2 = -0.461022052593476 + E+PT2 = -154.173687907418 +/- 0.000000000000000E+000 + E+rPT2 = -154.056239781419 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.173288211045360 4.71541424401799 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.143141721294817 3.89508615407282 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.157651532591814 4.28991838446594 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.923309131761 + Vee = 149.462278206779 + Vecp = 0.000000000000000E+000 + T = 153.853953205070 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.691974014374 + Vee = 148.558910255700 + Vecp = 0.000000000000000E+000 + T = 153.699274249808 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4619 -154.25536544 + -0.4788 -154.25639677 + -0.5018 -154.26910488 + -0.5192 -154.41138784 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4884 -154.20292331 0.05244213 1.42702357 + -0.4914 -154.22891019 0.02748658 0.74794821 + -0.5160 -154.25689339 0.01221150 0.33229187 + 0.0000 97.24558619 251.65697402 6847.93773771 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.340416 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.564433 s ] [ CPU TIME: 1557.671784 s ] <<<<< .. + +* Energy of state 1 -153.7792520796252 +* S^2 of state 1 0.3336039025412537E-17 +* Energy of state 2 -153.6387492216176 +* S^2 of state 2 -0.4853011457801860E-17 +* Saved determinants 250 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 112 +* Number of unique alpha determinants 112 + Using pt2-matching weight in selection + # PT2 weight 0.7922991 1.262150 + # Total weight 0.7922991 1.329807 + +.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.613938 s ] [ CPU TIME: 1561.052079 s ] <<<<< .. + +* Number of generators 250 + +.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.614219 s ] [ CPU TIME: 1561.073159 s ] <<<<< .. + +* Number of selectors 250 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7792520796252 +* PT2 Energy denominator -153.6387492216176 + +.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.618503 s ] [ CPU TIME: 1561.379882 s ] <<<<< .. + +* Number of generators 250 + +.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.618778 s ] [ CPU TIME: 1561.400321 s ] <<<<< .. + +* Number of selectors 250 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 250 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2036376111209393E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2378602836 0.872E-01 1.3138551429 0.1785165900 1.1371 + 216 -154.3095615787 0.216E-02 1.4156843870 0.2187279982 2.1565 + 245 -154.3098464188 0.00 1.4225145097 0.2179825951 2.2292 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.341713 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.919096 s ] [ CPU TIME: 1716.302946 s ] <<<<< .. + +* Number of generators 250 + +.. >>>>> [ RES MEM : 3.341713 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.919356 s ] [ CPU TIME: 1716.323251 s ] <<<<< .. + +* Number of selectors 250 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 250 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2036376111209393E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0796399604 0.625E-01 1.3351967832 0.1649078272 1.0547 + 234 -154.1422319609 0.327E-02 1.3704265630 0.2051367645 2.0675 + 244 -154.1519803944 0.00 1.3929233340 0.2094156931 2.0677 +========== ================= =========== =============== =============== ================= + n_d = 353 + Using pt2-matching weight in selection + # PT2 weight 0.7922991 1.262150 + # Total weight 0.7922991 1.329807 + +.. >>>>> [ RES MEM : 3.341961 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.029631 s ] [ CPU TIME: 1857.282368 s ] <<<<< .. + +* Number of generators 250 + +.. >>>>> [ RES MEM : 3.341961 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.029927 s ] [ CPU TIME: 1857.302444 s ] <<<<< .. + +* Number of selectors 250 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8795812 1.136905 + # Total weight 0.8795812 1.197848 +* Correlation ratio 0.2133520147806268 + +Summary at N_det = 250 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.77925208 -153.63874922 +# Excit. (au) 0.00000000 0.14050286 +# Excit. (eV) 0.00000000 3.82327900 +# PT2 -0.53059434 0.00000000 -0.51323117 0.00000000 +# rPT2 -0.43563376 0.00000000 -0.42436292 0.00000000 +# +# E+PT2 -154.30984642 0.00000000 -154.15198039 0.00000000 +# E+rPT2 -154.21488584 0.00000000 -154.06311214 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15786602 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.29575501 0.00000000 +# ============ ============================= ============================= + + N_det = 250 + N_states = 2 + N_sop = 77 + + * State 1 + < S^2 > = 3.336039025412537E-018 + E = -153.779252079625 + Variance = 1.42251450972894 + PT norm = 0.466886062219362 + PT2 = -0.530594339170106 + rPT2 = -0.435633761358347 + E+PT2 = -154.309846418795 +/- 0.000000000000000E+000 + E+rPT2 = -154.214885840984 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.853011457801860E-018 + E = -153.638749221618 + Variance = 1.39292333402147 + PT norm = 0.457619594317105 + PT2 = -0.513231172735446 + rPT2 = -0.424362918111860 + E+PT2 = -154.151980394353 +/- 0.000000000000000E+000 + E+rPT2 = -154.063112139729 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.140502858007608 3.82327899848239 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.157866024442267 4.29575500728495 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151773701254115 4.12997438454510 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.976728740874 + Vee = 149.481348017382 + Vecp = 0.000000000000000E+000 + T = 153.877556863827 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.894615098881 + Vee = 148.643709437201 + Vecp = 0.000000000000000E+000 + T = 153.773584660022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4454 -154.25931434 + -0.4619 -154.25671519 + -0.4788 -154.25683961 + -0.5018 -154.26633577 + -0.5192 -154.37950447 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4610 -154.14266596 0.11664839 3.17416548 + -0.4884 -154.16565565 0.09105954 2.47785728 + -0.4914 -154.18014706 0.07669255 2.08691142 + -0.5160 -154.20444562 0.06189015 1.68411736 + 0.0000 93.52886791 247.90837238 6745.93305140 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.552963 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.337563 s ] [ CPU TIME: 1878.957426 s ] <<<<< .. + +* Energy of state 1 -153.8123737542528 +* S^2 of state 1 -0.2699963013394449E-17 +* Energy of state 2 -153.6802542032793 +* S^2 of state 2 -0.1351970875938877E-18 +* Saved determinants 606 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 248 +* Number of unique alpha determinants 248 + Using pt2-matching weight in selection + # PT2 weight 0.8795812 1.136905 + # Total weight 0.8795812 1.202219 + +.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.438083 s ] [ CPU TIME: 1885.714035 s ] <<<<< .. + +* Number of generators 606 + +.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.438365 s ] [ CPU TIME: 1885.735450 s ] <<<<< .. + +* Number of selectors 606 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8123737542528 +* PT2 Energy denominator -153.6802542032793 + +.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.443163 s ] [ CPU TIME: 1886.079135 s ] <<<<< .. + +* Number of generators 602 + +.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.443438 s ] [ CPU TIME: 1886.099504 s ] <<<<< .. + +* Number of selectors 602 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 602 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2427572958171368E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1984476558 0.107 1.1871358684 0.1425276943 1.5220 + 281 -154.2910863370 0.287E-02 1.3391403648 0.1873609145 2.5720 + 438 -154.2926712904 0.229E-02 1.3458575481 0.1876382461 3.5974 + 595 -154.2942152636 0.00 1.3486664057 0.1882822257 4.5168 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.980768 s ] [ CPU TIME: 2198.214169 s ] <<<<< .. + +* Number of generators 604 + +.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.981028 s ] [ CPU TIME: 2198.231151 s ] <<<<< .. + +* Number of selectors 604 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 604 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2427582845091820E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0622413134 0.578E-01 1.2048179528 0.1362995550 1.5759 + 288 -154.1273960419 0.394E-02 1.2735710665 0.1726067351 2.6004 + 439 -154.1286540562 0.334E-02 1.2802195576 0.1726511742 3.6155 + 596 -154.1344620738 0.00 1.2967520334 0.1749096456 4.5406 +========== ================= =========== =============== =============== ================= + n_d = 857 + Using pt2-matching weight in selection + # PT2 weight 0.8795812 1.136905 + # Total weight 0.8795812 1.202219 + +.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.542686 s ] [ CPU TIME: 2512.719172 s ] <<<<< .. + +* Number of generators 606 + +.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.542992 s ] [ CPU TIME: 2512.739742 s ] <<<<< .. + +* Number of selectors 606 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.082080 0.9241461 + # Total weight 1.082080 0.9772376 +* Correlation ratio 0.2716985842760691 + +Summary at N_det = 606 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.81237375 -153.68025420 +# Excit. (au) 0.00000000 0.13211955 +# Excit. (eV) 0.00000000 3.59515751 +# PT2 -0.48184151 0.00000000 -0.45420787 0.00000000 +# rPT2 -0.40549417 0.00000000 -0.38658962 0.00000000 +# +# E+PT2 -154.29421526 0.00000000 -154.13446207 0.00000000 +# E+rPT2 -154.21786792 0.00000000 -154.06684382 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15975319 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.34710741 0.00000000 +# ============ ============================= ============================= + + N_det = 606 + N_states = 2 + N_sop = 166 + + * State 1 + < S^2 > = -2.699963013394449E-018 + E = -153.812373754253 + Variance = 1.34866640565427 + PT norm = 0.433914998203067 + PT2 = -0.481841509333988 + rPT2 = -0.405494165381548 + E+PT2 = -154.294215263587 +/- 0.000000000000000E+000 + E+rPT2 = -154.217867919634 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.351970875938877E-019 + E = -153.680254203279 + Variance = 1.29675203341407 + PT norm = 0.418222005187818 + PT2 = -0.454207870504621 + rPT2 = -0.386589617505142 + E+PT2 = -154.134462073784 +/- 0.000000000000000E+000 + E+rPT2 = -154.066843820784 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.132119550973471 3.59515750561062 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.159753189802837 4.34710741243916 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151024098849888 4.10957665620041 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.978103253687 + Vee = 149.424252062104 + Vecp = 0.000000000000000E+000 + T = 153.902905657290 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.973878602883 + Vee = 148.625456659244 + Vecp = 0.000000000000000E+000 + T = 153.829595960319 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4356 -154.25798841 + -0.4454 -154.25822203 + -0.4619 -154.25763549 + -0.4788 -154.25742696 + -0.5018 -154.26292820 + -0.5192 -154.33952862 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4244 -154.10503559 0.15295282 4.16205998 + -0.4610 -154.12237556 0.13584647 3.69657229 + -0.4884 -154.14045759 0.11717790 3.18857433 + -0.4914 -154.15127790 0.10614905 2.88846397 + -0.5160 -154.16953388 0.09339432 2.54138994 + 0.0000 85.89281026 240.23233888 6537.05745929 + =========== =================== =================== =================== + +* Number of unique alpha determinants 482 +* Number of unique beta determinants 482 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.593504 s ] [ CPU TIME: 2516.182180 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.594316 s ] [ CPU TIME: 2516.240852 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.594929 s ] [ CPU TIME: 2516.284665 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.595207 s ] [ CPU TIME: 2516.305010 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1468 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3495346754789352E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8126620149 0.000217 0.328E-01 -153.6803419545 0.000069 0.245E-01 + 2 -153.8729650213 0.000028 0.446E-02 -153.7271684561 0.000008 0.444E-02 + 3 -153.8745675335 0.000005 0.140E-03 -153.7282412697 0.000007 0.380E-03 + 4 -153.8747138905 0.000001 0.301E-05 -153.7284513824 0.000001 0.262E-04 + 5 -153.8747186315 0.000000 0.967E-07 -153.7284761123 0.000000 0.304E-05 + 6 -153.8747187847 0.000000 0.398E-08 -153.7284787820 0.000000 0.132E-06 + 7 -153.8747187905 0.000000 0.159E-09 -153.7284789589 0.000000 0.549E-08 + 8 -153.8747187907 0.000000 0.647E-11 -153.7284789660 0.000000 0.232E-09 + 9 -153.8747187907 0.000000 0.185E-12 -153.7284789663 0.000000 0.125E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.551441 GB ] [ VIRT MEM : 9.123772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.625105 s ] [ CPU TIME: 2518.450172 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.625501 s ] [ CPU TIME: 2518.479729 s ] <<<<< .. + +* Energy of state 1 -153.8747187907144 +* S^2 of state 1 0.1118339942280123E-10 +* Energy of state 2 -153.7284789663300 +* S^2 of state 2 0.6046328125078529E-10 +* Saved determinants 1468 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.082080 0.9241461 + # Total weight 1.082080 0.9657784 + +.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.754361 s ] [ CPU TIME: 2526.577543 s ] <<<<< .. + +* Number of generators 1467 + +.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.754646 s ] [ CPU TIME: 2526.598843 s ] <<<<< .. + +* Number of selectors 1467 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8747187907144 +* PT2 Energy denominator -153.7284789663300 + +.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.763707 s ] [ CPU TIME: 2527.246691 s ] <<<<< .. + +* Number of generators 1463 + +.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.764002 s ] [ CPU TIME: 2527.268222 s ] <<<<< .. + +* Number of selectors 1463 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 1463 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3374950591474771E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2724538048 0.655E-03 1.2011498358 0.1430311860 2.5144 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.458061 GB ] [ VIRT MEM : 9.026157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.776036 s ] [ CPU TIME: 2734.438773 s ] <<<<< .. + +* Number of generators 1467 + +.. >>>>> [ RES MEM : 3.458061 GB ] [ VIRT MEM : 9.026157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.776319 s ] [ CPU TIME: 2734.457784 s ] <<<<< .. + +* Number of selectors 1467 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* Number of tasks 1467 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3374985266476870E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1179081729 0.325E-03 1.1779280971 0.1413365106 2.5828 +========== ================= =========== =============== =============== ================= + n_d = 2076 + Using pt2-matching weight in selection + # PT2 weight 1.082080 0.9241461 + # Total weight 1.082080 0.9657784 + +.. >>>>> [ RES MEM : 3.438942 GB ] [ VIRT MEM : 9.006958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.854427 s ] [ CPU TIME: 2946.741436 s ] <<<<< .. + +* Number of generators 1467 + +.. >>>>> [ RES MEM : 3.438942 GB ] [ VIRT MEM : 9.006958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.854714 s ] [ CPU TIME: 2946.760627 s ] <<<<< .. + +* Number of selectors 1467 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.204566 0.8301744 + # Total weight 1.204566 0.8675733 +* Correlation ratio 0.3804305412304068 + +Summary at N_det = 1468 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.87471879 -153.72847897 +# Excit. (au) 0.00000000 0.14623982 +# Excit. (eV) 0.00000000 3.97938987 +# PT2 -0.39765497 0.00028702 -0.38956319 0.00026691 +# rPT2 -0.34789816 0.00025110 -0.34131115 0.00023385 +# +# E+PT2 -154.27237376 0.00028702 -154.11804216 0.00026691 +# E+rPT2 -154.22261695 0.00025110 -154.06979012 0.00023385 +# Excit. (au) 0.00000000 0.00040590 0.15433160 0.00039194 +# Excit. (eV) 0.00000000 0.01104523 4.19957831 0.01066536 +# ============ ============================= ============================= + + N_det = 1468 + N_states = 2 + N_sop = 360 + + * State 1 + < S^2 > = 1.118339942280123E-011 + E = -153.874718790714 + Variance = 1.20060127874656 + PT norm = 0.378181428614408 + PT2 = -0.397654966387274 + rPT2 = -0.347898156954885 + E+PT2 = -154.272373757102 +/- 2.870179562462115E-004 + E+rPT2 = -154.222616947669 +/- 2.511046671897181E-004 + + * State 2 + < S^2 > = 6.046328125078529E-011 + E = -153.728478966330 + Variance = 1.17829841056269 + PT norm = 0.375995477324923 + PT2 = -0.389563193328198 + rPT2 = -0.341311149120068 + E+PT2 = -154.118042159658 +/- 2.669107719914262E-004 + E+rPT2 = -154.069790115450 +/- 2.338506919060207E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.146239824384452 3.97938986608054 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154331597443528 4.19957831232251 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.152826832219290 4.15863154895373 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.981312345453 + Vee = 149.331478661929 + Vecp = 0.000000000000000E+000 + T = 153.936543112769 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.911144084838 + Vee = 148.509764515490 + Vecp = 0.000000000000000E+000 + T = 153.834328822978 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4055 -154.25130258 + -0.4356 -154.25308412 + -0.4454 -154.25374432 + -0.4619 -154.25416878 + -0.4788 -154.25460201 + -0.5018 -154.25760745 + -0.5192 -154.29831454 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3866 -154.09199942 0.15930316 4.33486160 + -0.4244 -154.09727258 0.15581154 4.23984963 + -0.4610 -154.10858518 0.14515914 3.94998295 + -0.4884 -154.12193199 0.13223679 3.59834779 + -0.4914 -154.13027146 0.12433056 3.38320806 + -0.5160 -154.14382162 0.11378582 3.09627117 + 0.0000 71.89798002 226.19629456 6155.11709006 + =========== =================== =================== =================== + +* Number of unique alpha determinants 955 +* Number of unique beta determinants 955 + +.. >>>>> [ RES MEM : 3.379135 GB ] [ VIRT MEM : 8.946617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.932549 s ] [ CPU TIME: 2951.865425 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3545 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7647186517715454E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8747223972 0.000003 0.383E-01 -153.7285566450 0.000060 0.259E-01 + 2 -153.9531447733 0.000011 0.348E-02 -153.7787745260 0.000016 0.349E-02 + 3 -153.9548384937 0.000003 0.172E-03 -153.7797985276 0.000005 0.227E-03 + 4 -153.9550223845 0.000000 0.535E-05 -153.7799712137 0.000001 0.176E-04 + 5 -153.9550308780 0.000000 0.262E-06 -153.7799907580 0.000000 0.203E-05 + 6 -153.9550312832 0.000000 0.111E-07 -153.7799929891 0.000000 0.139E-06 + 7 -153.9550313017 0.000000 0.415E-09 -153.7799931640 0.000000 0.574E-08 + 8 -153.9550313024 0.000000 0.155E-10 -153.7799931728 0.000000 0.333E-09 + 9 -153.9550313024 -0.000000 0.587E-12 -153.7799931733 0.000000 0.170E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.385227 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.027136 s ] [ CPU TIME: 2958.437833 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.385227 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.027450 s ] [ CPU TIME: 2958.460385 s ] <<<<< .. + +* Energy of state 1 -153.9550313024362 +* S^2 of state 1 -0.1143736705590217E-11 +* Energy of state 2 -153.7799931733327 +* S^2 of state 2 0.5060732528139011E-10 +* Saved determinants 3545 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.204566 0.8301744 + # Total weight 1.204566 0.8574945 + +.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.184506 s ] [ CPU TIME: 2966.678422 s ] <<<<< .. + +* Number of generators 3545 + +.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.184795 s ] [ CPU TIME: 2966.699713 s ] <<<<< .. + +* Number of selectors 3545 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9550313024362 +* PT2 Energy denominator -153.7799931733327 + +.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.192283 s ] [ CPU TIME: 2967.228443 s ] <<<<< .. + +* Number of generators 3544 + +.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.192566 s ] [ CPU TIME: 2967.249173 s ] <<<<< .. + +* Number of selectors 3544 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 3544 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5657465338706971E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2562252912 0.670E-03 1.0114242148 0.0965401285 4.5037 + 9 -154.2562200214 0.221E-03 1.0118232388 0.0965219506 5.7975 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.425682 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.723654 s ] [ CPU TIME: 3426.763279 s ] <<<<< .. + +* Number of generators 3542 + +.. >>>>> [ RES MEM : 3.425682 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.723973 s ] [ CPU TIME: 3426.786996 s ] <<<<< .. + +* Number of selectors 3542 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 3542 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5657443530857563E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1067753445 0.102E-02 1.0600110174 0.1094666573 4.2928 + 8 -154.1074960151 0.333E-03 1.0632418003 0.1096267192 5.3934 +========== ================= =========== =============== =============== ================= + n_d = 5013 + Using pt2-matching weight in selection + # PT2 weight 1.204566 0.8301744 + # Total weight 1.204566 0.8574945 + +.. >>>>> [ RES MEM : 3.425812 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.851703 s ] [ CPU TIME: 3858.024650 s ] <<<<< .. + +* Number of generators 3545 + +.. >>>>> [ RES MEM : 3.425812 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.852015 s ] [ CPU TIME: 3858.047163 s ] <<<<< .. + +* Number of selectors 3545 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9911442 1.008935 + # Total weight 0.9911442 1.042138 +* Correlation ratio 0.5168425745755966 + +Summary at N_det = 3545 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.95503130 -153.77999317 +# Excit. (au) 0.00000000 0.17503813 +# Excit. (eV) 0.00000000 4.76303196 +# PT2 -0.30130188 0.00019644 -0.32743024 0.00027686 +# rPT2 -0.27477347 0.00017914 -0.29508788 0.00024951 +# +# E+PT2 -154.25633318 0.00019644 -154.10742342 0.00027686 +# E+rPT2 -154.22980477 0.00017914 -154.07508106 0.00024951 +# Excit. (au) 0.00000000 0.00027781 0.14890976 0.00033947 +# Excit. (eV) 0.00000000 0.00755952 4.05204255 0.00923749 +# ============ ============================= ============================= + + N_det = 3545 + N_states = 2 + N_sop = 782 + + * State 1 + < S^2 > = -1.143736705590217E-012 + E = -153.955031302436 + Variance = 1.01236201007254 + PT norm = 0.310719257758041 + PT2 = -0.301301875353212 + rPT2 = -0.274773470281045 + E+PT2 = -154.256333177789 +/- 1.964392070138838E-004 + E+rPT2 = -154.229804772717 +/- 1.791435335315645E-004 + + * State 2 + < S^2 > = 5.060732528139011E-011 + E = -153.779993173333 + Variance = 1.06309550023336 + PT norm = 0.331062643037845 + PT2 = -0.327430244278782 + rPT2 = -0.295087882430524 + E+PT2 = -154.107423417611 +/- 2.768616958219280E-004 + E+rPT2 = -154.075081055763 +/- 2.495143102194814E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.175038129103484 4.76303195838738 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.148909760177914 4.05204254796326 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154723716954010 4.21024843185303 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.946140658582 + Vee = 149.195215849056 + Vecp = 0.000000000000000E+000 + T = 153.957321727049 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.867705531061 + Vee = 148.413107568562 + Vecp = 0.000000000000000E+000 + T = 153.836033009126 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3479 -154.25681376 + -0.4055 -154.25483125 + -0.4356 -154.25487619 + -0.4454 -154.25498992 + -0.4619 -154.25506298 + -0.4788 -154.25517642 + -0.5018 -154.25652376 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3413 -154.10885825 0.14795551 4.02607596 + -0.3866 -154.10129805 0.15353320 4.17785287 + -0.4244 -154.10118490 0.15369130 4.18215490 + -0.4610 -154.10672291 0.14826702 4.03455259 + -0.4884 -154.11526339 0.13979959 3.80414220 + -0.4914 -154.12123501 0.13394141 3.64473290 + -0.5160 -154.13085518 0.12566858 3.41961757 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1932 +* Number of unique beta determinants 1932 + +.. >>>>> [ RES MEM : 3.427101 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.915562 s ] [ CPU TIME: 3862.425558 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1718430593609810E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9550461575 0.000010 0.305E-01 -153.7800181708 0.000018 0.282E-01 + 2 -154.0296220217 0.000007 0.235E-02 -153.8420255681 0.000008 0.306E-02 + 3 -154.0310092859 0.000002 0.155E-03 -153.8433210548 0.000003 0.225E-03 + 4 -154.0311807050 0.000000 0.532E-05 -153.8435354333 0.000001 0.166E-04 + 5 -154.0311885852 0.000000 0.355E-06 -153.8435533592 0.000001 0.202E-05 + 6 -154.0311891237 0.000000 0.165E-07 -153.8435558333 0.000000 0.111E-06 + 7 -154.0311891532 0.000000 0.654E-09 -153.8435560096 0.000000 0.661E-08 + 8 -154.0311891544 0.000000 0.242E-10 -153.8435560197 0.000000 0.360E-09 + 9 -154.0311891544 -0.000000 0.906E-12 -153.8435560202 0.000000 0.231E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.436504 GB ] [ VIRT MEM : 8.994217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.221328 s ] [ CPU TIME: 3884.071387 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.222020 s ] [ CPU TIME: 3884.120928 s ] <<<<< .. + +* Energy of state 1 -154.0311891544172 +* S^2 of state 1 -0.3344420510407715E-11 +* Energy of state 2 -153.8435560202289 +* S^2 of state 2 0.5304726552095023E-10 +* Saved determinants 8560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9911442 1.008935 + # Total weight 0.9911442 1.034481 + +.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.552302 s ] [ CPU TIME: 3900.195014 s ] <<<<< .. + +* Number of generators 8558 + +.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.552605 s ] [ CPU TIME: 3900.217352 s ] <<<<< .. + +* Number of selectors 8558 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0311891544172 +* PT2 Energy denominator -153.8435560202289 + +.. >>>>> [ RES MEM : 3.433136 GB ] [ VIRT MEM : 8.989742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.562448 s ] [ CPU TIME: 3900.913265 s ] <<<<< .. + +* Number of generators 8553 + +.. >>>>> [ RES MEM : 3.433136 GB ] [ VIRT MEM : 8.989742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.562742 s ] [ CPU TIME: 3900.934950 s ] <<<<< .. + +* Number of selectors 8553 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* Number of tasks 8553 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1116848301514983 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2519799454 0.225E-03 0.8282591289 0.0628172762 10.6112 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.559998 GB ] [ VIRT MEM : 9.101673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.105900 s ] [ CPU TIME: 4714.860921 s ] <<<<< .. + +* Number of generators 8546 + +.. >>>>> [ RES MEM : 3.559998 GB ] [ VIRT MEM : 9.101673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.106206 s ] [ CPU TIME: 4714.883885 s ] <<<<< .. + +* Number of selectors 8546 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 8546 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1116842754930258 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1014911444 0.306E-03 0.9182592892 0.0777586546 10.5136 +========== ================= =========== =============== =============== ================= + n_d = 12105 + Using pt2-matching weight in selection + # PT2 weight 0.9911442 1.008935 + # Total weight 0.9911442 1.034481 + +.. >>>>> [ RES MEM : 3.566067 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.239612 s ] [ CPU TIME: 5499.796521 s ] <<<<< .. + +* Number of generators 8558 + +.. >>>>> [ RES MEM : 3.566067 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.240009 s ] [ CPU TIME: 5499.825948 s ] <<<<< .. + +* Number of selectors 8558 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6758257 1.479671 + # Total weight 0.6758257 1.517137 +* Correlation ratio 0.6406405144794430 + +Summary at N_det = 8560 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03118915 -153.84355602 +# Excit. (au) 0.00000000 0.18763313 +# Excit. (eV) 0.00000000 5.10575964 +# PT2 -0.22062596 0.00016638 -0.25841596 0.00024602 +# rPT2 -0.20759646 0.00015655 -0.23974432 0.00022825 +# +# E+PT2 -154.25181512 0.00016638 -154.10197198 0.00024602 +# E+rPT2 -154.23878562 0.00015655 -154.08330034 0.00022825 +# Excit. (au) 0.00000000 0.00023529 0.14984314 0.00029700 +# Excit. (eV) 0.00000000 0.00640262 4.07744114 0.00808179 +# ============ ============================= ============================= + + N_det = 8560 + N_states = 2 + N_sop = 1831 + + * State 1 + < S^2 > = -3.344420510407715E-012 + E = -154.031189154417 + Variance = 0.827647952473777 + PT norm = 0.250526670821016 + PT2 = -0.220625964541416 + rPT2 = -0.207596460666986 + E+PT2 = -154.251815118959 +/- 1.663765545334635E-004 + E+rPT2 = -154.238785615084 +/- 1.565508571527679E-004 + + * State 2 + < S^2 > = 5.304726552095023E-011 + E = -153.843556020229 + Variance = 0.920102038303375 + PT norm = 0.279072533580331 + PT2 = -0.258415957902158 + rPT2 = -0.239744315991174 + E+PT2 = -154.101971978131 +/- 2.460241212454812E-004 + E+rPT2 = -154.083300336220 +/- 2.282478417515531E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.187633134188331 5.10575963745046 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149843140827589 4.07744113903891 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155485278864148 4.23097159505672 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.920555423784 + Vee = 149.069069592193 + Vecp = 0.000000000000000E+000 + T = 153.981724897133 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.998649829629 + Vee = 148.391122597631 + Vecp = 0.000000000000000E+000 + T = 153.925399431729 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2748 -154.26653903 + -0.3479 -154.26222736 + -0.4055 -154.25975610 + -0.4356 -154.25903747 + -0.4454 -154.25877140 + -0.4619 -154.25855809 + -0.4788 -154.25840008 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2951 -154.11890566 0.14763336 4.01730997 + -0.3413 -154.11505202 0.14717534 4.00484662 + -0.3866 -154.10947687 0.15027923 4.08930780 + -0.4244 -154.10752915 0.15150832 4.12275290 + -0.4610 -154.10957545 0.14919595 4.05983015 + -0.4884 -154.11447418 0.14408391 3.92072429 + -0.4914 -154.11841131 0.13998877 3.80928992 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4159 +* Number of unique beta determinants 4159 + +.. >>>>> [ RES MEM : 3.568787 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.346382 s ] [ CPU TIME: 5507.339461 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 20661 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3981159627437592E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0311920305 0.000002 0.180E-01 -153.8435528585 0.000008 0.274E-01 + 2 -154.0832220318 0.000002 0.807E-03 -153.9182600750 0.000004 0.191E-02 + 3 -154.0840527236 0.000000 0.118E-03 -153.9197155851 0.000001 0.226E-03 + 4 -154.0841514455 0.000000 0.417E-05 -153.9199224025 0.000000 0.158E-04 + 5 -154.0841578564 0.000000 0.251E-06 -153.9199399214 0.000000 0.162E-05 + 6 -154.0841582873 0.000000 0.118E-07 -153.9199422398 0.000000 0.996E-07 + 7 -154.0841583112 0.000000 0.596E-09 -153.9199424088 0.000000 0.643E-08 + 8 -154.0841583124 0.000000 0.311E-10 -153.9199424202 0.000000 0.380E-09 + 9 -154.0841583125 0.000000 0.178E-11 -153.9199424209 0.000000 0.289E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.594704 GB ] [ VIRT MEM : 9.132050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.934152 s ] [ CPU TIME: 5548.982991 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.585602 GB ] [ VIRT MEM : 9.118141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.935758 s ] [ CPU TIME: 5549.097526 s ] <<<<< .. + +* Energy of state 1 -154.0841583124534 +* S^2 of state 1 0.4289102756772026E-12 +* Energy of state 2 -153.9199424209102 +* S^2 of state 2 0.3192635337146425E-10 +* Saved determinants 20661 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6758257 1.479671 + # Total weight 0.6758257 1.518197 + +.. >>>>> [ RES MEM : 3.585495 GB ] [ VIRT MEM : 9.114807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.459670 s ] [ CPU TIME: 5573.362954 s ] <<<<< .. + +* Number of generators 20649 + +.. >>>>> [ RES MEM : 3.585495 GB ] [ VIRT MEM : 9.114807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.460034 s ] [ CPU TIME: 5573.389785 s ] <<<<< .. + +* Number of selectors 20649 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0841583124534 +* PT2 Energy denominator -153.9199424209102 + +.. >>>>> [ RES MEM : 3.589825 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.476180 s ] [ CPU TIME: 5574.548469 s ] <<<<< .. + +* Number of generators 20602 + +.. >>>>> [ RES MEM : 3.589825 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.476519 s ] [ CPU TIME: 5574.573749 s ] <<<<< .. + +* Number of selectors 20602 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21204 +* Number of fragmented tasks 301 +* Number of threads for PT2 72 +* Memory (Gb) 0.2447372620552778 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2507862404 0.124E-02 0.6823933103 0.0432698841 7.6216 + 5 -154.2509500465 0.102E-02 0.6829418216 0.0433205622 8.9701 + 6 -154.2511582012 0.818E-03 0.6843785846 0.0433492045 9.9790 + 8 -154.2521038877 0.934E-03 0.6871748513 0.0436353370 11.5021 + 10 -154.2517298902 0.790E-03 0.6847060795 0.0435914905 12.6168 + 13 -154.2521552753 0.664E-03 0.6867567715 0.0436831330 13.6694 + 14 -154.2522212689 0.587E-03 0.6871143407 0.0436994328 14.9732 + 19 -154.2520700138 0.435E-03 0.6865840350 0.0436598984 16.7061 + 22 -154.2519124121 0.372E-03 0.6860500022 0.0436144028 17.7123 + 24 -154.2520977411 0.361E-03 0.6867796068 0.0436620079 18.9827 + 28 -154.2519930540 0.328E-03 0.6862344798 0.0436410032 21.4208 + 32 -154.2518632512 0.318E-03 0.6855348822 0.0436154571 23.1778 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.926487 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.403065 s ] [ CPU TIME: 7275.621277 s ] <<<<< .. + +* Number of generators 20620 + +.. >>>>> [ RES MEM : 3.926487 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.403394 s ] [ CPU TIME: 7275.645643 s ] <<<<< .. + +* Number of selectors 20620 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21330 +* Number of fragmented tasks 355 +* Number of threads for PT2 72 +* Memory (Gb) 0.2447381518781185 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0993522984 0.189E-02 0.7131405251 0.0482520497 7.6505 + 5 -154.0994043286 0.828E-03 0.7132675422 0.0482649634 10.2270 + 7 -154.0999125571 0.607E-03 0.7153492072 0.0483896767 11.6888 + 9 -154.1002830225 0.565E-03 0.7175212870 0.0484477493 14.6298 + 15 -154.0999958769 0.342E-03 0.7165681526 0.0483634951 15.9890 + 19 -154.0999736168 0.296E-03 0.7166446551 0.0483486327 19.4779 +========== ================= =========== =============== =============== ================= + n_d = 29219 + Using pt2-matching weight in selection + # PT2 weight 0.6758257 1.479671 + # Total weight 0.6758257 1.518197 + +.. >>>>> [ RES MEM : 3.926102 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.192597 s ] [ CPU TIME: 8680.844025 s ] <<<<< .. + +* Number of generators 20649 + +.. >>>>> [ RES MEM : 3.926102 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.192956 s ] [ CPU TIME: 8680.869746 s ] <<<<< .. + +* Number of selectors 20649 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.5694268 1.756152 + # Total weight 0.5694268 1.801876 +* Correlation ratio 0.7247518413579290 + +Summary at N_det = 20661 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08415831 -153.91994242 +# Excit. (au) 0.00000000 0.16421589 +# Excit. (eV) 0.00000000 4.46854376 +# PT2 -0.16767729 0.00029803 -0.18003120 0.00029629 +# rPT2 -0.16066983 0.00028557 -0.17172836 0.00028263 +# +# E+PT2 -154.25183560 0.00029803 -154.09997362 0.00029629 +# E+rPT2 -154.24482815 0.00028557 -154.09167079 0.00028263 +# Excit. (au) 0.00000000 0.00042148 0.15186199 0.00042025 +# Excit. (eV) 0.00000000 0.01146893 4.13237676 0.01143553 +# ============ ============================= ============================= + + N_det = 20661 + N_states = 2 + N_sop = 4224 + + * State 1 + < S^2 > = 4.289102756772026E-013 + E = -154.084158312453 + Variance = 0.685292677836419 + PT norm = 0.208839709535822 + PT2 = -0.167677291164422 + rPT2 = -0.160669833160074 + E+PT2 = -154.251835603618 +/- 2.980279888211405E-004 + E+rPT2 = -154.244828145613 +/- 2.855730010211742E-004 + + * State 2 + < S^2 > = 3.192635337146425E-011 + E = -153.919942420910 + Variance = 0.716644655110084 + PT norm = 0.219883225228746 + PT2 = -0.180031195865457 + rPT2 = -0.171728364251725 + E+PT2 = -154.099973616776 +/- 2.962897242646245E-004 + E+rPT2 = -154.091670785162 +/- 2.826251830854024E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.164215891543222 4.46854375958863 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151861986842187 4.13237675869984 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153157360451587 4.16762568378391 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.886238241216 + Vee = 148.962660927545 + Vecp = 0.000000000000000E+000 + T = 154.000847221176 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.037641988832 + Vee = 148.323838101324 + Vecp = 0.000000000000000E+000 + T = 153.955289686558 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2076 -154.26551688 + -0.2748 -154.26605789 + -0.3479 -154.26366022 + -0.4055 -154.26178469 + -0.4356 -154.26106301 + -0.4454 -154.26074877 + -0.4619 -154.26049860 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2397 -154.11280470 0.15271217 4.15551154 + -0.2951 -154.11492296 0.15113493 4.11259254 + -0.3413 -154.11427295 0.14938728 4.06503648 + -0.3866 -154.11169132 0.15009338 4.08425044 + -0.4244 -154.11026839 0.15079463 4.10333242 + -0.4610 -154.11106153 0.14968723 4.07319870 + -0.4884 -154.11387468 0.14662392 3.98984160 + =========== =================== =================== =================== + +* Number of unique alpha determinants 9256 +* Number of unique beta determinants 9256 + +.. >>>>> [ RES MEM : 3.929718 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.392842 s ] [ CPU TIME: 8695.091213 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 49881 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9362058714032173E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0841592713 0.000001 0.111E-01 -153.9199430676 0.000000 0.165E-01 + 2 -154.1199089802 0.000001 0.368E-03 -153.9712696060 0.000002 0.737E-03 + 3 -154.1205694333 0.000001 0.389E-04 -153.9725294818 0.000001 0.108E-03 + 4 -154.1206215618 0.000000 0.511E-05 -153.9726644002 0.000001 0.174E-04 + 5 -154.1206279821 0.000000 0.738E-06 -153.9726896682 0.000000 0.403E-05 + 6 -154.1206288921 0.000000 0.370E-07 -153.9726939743 0.000000 0.223E-06 + 7 -154.1206289709 0.000000 0.262E-08 -153.9726944058 0.000000 0.170E-07 + 8 -154.1206289771 0.000000 0.272E-09 -153.9726944411 0.000000 0.195E-08 + 9 -154.1206289776 0.000000 0.225E-10 -153.9726944449 0.000000 0.288E-09 + 10 -154.1206289777 0.000000 0.192E-11 -153.9726944454 0.000000 0.380E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.986473 GB ] [ VIRT MEM : 9.464474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.753153 s ] [ CPU TIME: 8792.784046 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.961975 GB ] [ VIRT MEM : 9.430775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.756798 s ] [ CPU TIME: 8793.046774 s ] <<<<< .. + +* Energy of state 1 -154.1206289776627 +* S^2 of state 1 0.3446971383234584E-11 +* Energy of state 2 -153.9726944454329 +* S^2 of state 2 0.8660333053438814E-10 +* Saved determinants 49881 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5694268 1.756152 + # Total weight 0.5694268 1.815201 + +.. >>>>> [ RES MEM : 3.945431 GB ] [ VIRT MEM : 9.410641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.733296 s ] [ CPU TIME: 8831.607095 s ] <<<<< .. + +* Number of generators 49791 + +.. >>>>> [ RES MEM : 3.945431 GB ] [ VIRT MEM : 9.410641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.733740 s ] [ CPU TIME: 8831.639418 s ] <<<<< .. + +* Number of selectors 49791 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1206289776627 +* PT2 Energy denominator -153.9726944454329 + +.. >>>>> [ RES MEM : 3.953659 GB ] [ VIRT MEM : 9.419434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.766609 s ] [ CPU TIME: 8833.966308 s ] <<<<< .. + +* Number of generators 49645 + +.. >>>>> [ RES MEM : 3.953659 GB ] [ VIRT MEM : 9.419434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.767018 s ] [ CPU TIME: 8833.995673 s ] <<<<< .. + +* Number of selectors 49645 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 54387 +* Number of fragmented tasks 3743 +* Number of threads for PT2 72 +* Memory (Gb) 0.5659040031954646 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2536887923 0.799E-03 0.5844195067 0.0321376021 11.0021 + 5 -154.2527219298 0.107E-02 0.5774163474 0.0320345636 14.5948 + 8 -154.2529635610 0.678E-03 0.5776450294 0.0321211064 15.9608 + 9 -154.2528443700 0.601E-03 0.5770110020 0.0321007417 18.6184 + 12 -154.2529114573 0.469E-03 0.5774607306 0.0321107861 20.3828 + 14 -154.2529641183 0.427E-03 0.5778749416 0.0321143916 21.6744 + 17 -154.2529517835 0.381E-03 0.5778830189 0.0321123034 23.0358 + 18 -154.2529943619 0.378E-03 0.5780229180 0.0321257572 24.4829 + 20 -154.2529124709 0.350E-03 0.5774302546 0.0321184000 27.8196 + 27 -154.2531353120 0.292E-03 0.5786525602 0.0321585723 29.7699 + 29 -154.2531751304 0.252E-03 0.5789363853 0.0321664161 31.4598 + 31 -154.2531353664 0.243E-03 0.5788548030 0.0321543261 32.7180 + 32 -154.2531880913 0.239E-03 0.5792020944 0.0321611392 34.4472 + 33 -154.2531748062 0.227E-03 0.5791711147 0.0321576715 37.2195 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.572788 GB ] [ VIRT MEM : 9.929943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.216760 s ] [ CPU TIME: 11501.661102 s ] <<<<< .. + +* Number of generators 49715 + +.. >>>>> [ RES MEM : 4.572788 GB ] [ VIRT MEM : 9.929943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.217192 s ] [ CPU TIME: 11501.692284 s ] <<<<< .. + +* Number of selectors 49715 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 55445 +* Number of fragmented tasks 4554 +* Number of threads for PT2 72 +* Memory (Gb) 0.5659074636176229 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1007121802 0.619E-03 0.5547430073 0.0314595919 11.2917 + 5 -154.1009838422 0.470E-03 0.5571396583 0.0314729991 14.6822 + 6 -154.1010192169 0.317E-03 0.5580398731 0.0314406931 17.6472 + 9 -154.1008268513 0.638E-03 0.5565946934 0.0314241147 19.5799 + 12 -154.1004941976 0.610E-03 0.5554377618 0.0313340316 22.9743 + 15 -154.1009576699 0.608E-03 0.5580541794 0.0314169031 26.8042 + 18 -154.1009654253 0.528E-03 0.5586320059 0.0313986471 27.8412 + 20 -154.1011876496 0.515E-03 0.5594681670 0.0314588942 30.8907 + 27 -154.1011012961 0.448E-03 0.5590810353 0.0314411145 34.1215 + 28 -154.1011321152 0.433E-03 0.5592992378 0.0314439297 35.5942 + 30 -154.1011511261 0.373E-03 0.5595262401 0.0314429305 39.6161 + 38 -154.1014693764 0.334E-03 0.5607707535 0.0315210390 40.6434 + 40 -154.1014267900 0.321E-03 0.5607296800 0.0315062884 42.6117 + 41 -154.1014317437 0.313E-03 0.5607921744 0.0315057154 44.7721 + 45 -154.1014423604 0.279E-03 0.5607505008 0.0315131252 48.3265 + 55 -154.1015642226 0.244E-03 0.5611566620 0.0315463778 49.7643 + 60 -154.1015119837 0.225E-03 0.5609287807 0.0315350892 50.9559 + 63 -154.1014539761 0.216E-03 0.5607234987 0.0315207576 51.9921 +========== ================= =========== =============== =============== ================= + n_d = 70542 + Using pt2-matching weight in selection + # PT2 weight 0.5694268 1.756152 + # Total weight 0.5694268 1.815201 + +.. >>>>> [ RES MEM : 4.704597 GB ] [ VIRT MEM : 10.064354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.227969 s ] [ CPU TIME: 15279.652435 s ] <<<<< .. + +* Number of generators 49791 + +.. >>>>> [ RES MEM : 4.704597 GB ] [ VIRT MEM : 10.064354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.228366 s ] [ CPU TIME: 15279.682007 s ] <<<<< .. + +* Number of selectors 49791 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.6949142 1.439026 + # Total weight 0.6949142 1.487412 +* Correlation ratio 0.7816448084563100 + +Summary at N_det = 49881 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12062898 -153.97269445 +# Excit. (au) 0.00000000 0.14793453 +# Excit. (eV) 0.00000000 4.02550523 +# PT2 -0.13249776 0.00021878 -0.12872292 0.00020811 +# rPT2 -0.12837075 0.00021196 -0.12479065 0.00020176 +# +# E+PT2 -154.25312674 0.00021878 -154.10141736 0.00020811 +# E+rPT2 -154.24899973 0.00021196 -154.09748509 0.00020176 +# Excit. (au) 0.00000000 0.00030940 0.15170938 0.00030195 +# Excit. (eV) 0.00000000 0.00841920 4.12822402 0.00821657 +# ============ ============================= ============================= + + N_det = 49881 + N_states = 2 + N_sop = 9290 + + * State 1 + < S^2 > = 3.446971383234584E-012 + E = -154.120628977663 + Variance = 0.578913013770785 + PT norm = 0.179301896247957 + PT2 = -0.132497760630445 + rPT2 = -0.128370747641726 + E+PT2 = -154.253126738293 +/- 2.187785875723574E-004 + E+rPT2 = -154.248999725304 +/- 2.119641171370194E-004 + + * State 2 + < S^2 > = 8.660333053438814E-011 + E = -153.972694445433 + Variance = 0.560579280696729 + PT norm = 0.177513139581363 + PT2 = -0.128722916312522 + rPT2 = -0.124790648819223 + E+PT2 = -154.101417361745 +/- 2.081145372946134E-004 + E+rPT2 = -154.097485094252 +/- 2.017569899881202E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.147934532229783 4.02550523345099 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151709376547706 4.12822401944519 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151514631052294 4.12292472252541 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.861639225354 + Vee = 148.887472809193 + Vecp = 0.000000000000000E+000 + T = 154.014965658458 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.995486395884 + Vee = 148.211817778888 + Vecp = 0.000000000000000E+000 + T = 153.972402391522 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1607 -154.26557941 + -0.2076 -154.26554544 + -0.2748 -154.26588131 + -0.3479 -154.26428119 + -0.4055 -154.26282502 + -0.4356 -154.26218665 + -0.4454 -154.26188721 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1717 -154.11294327 0.15263615 4.15344270 + -0.2397 -154.11287201 0.15267343 4.15445738 + -0.2951 -154.11401828 0.15186303 4.13240508 + -0.3413 -154.11381767 0.15046352 4.09432255 + -0.3866 -154.11232791 0.15049710 4.09523639 + -0.4244 -154.11135141 0.15083524 4.10443759 + -0.4610 -154.11174777 0.15013945 4.08550401 + =========== =================== =================== =================== + +* Number of unique beta determinants 20676 +* Number of unique alpha determinants 20676 + +.. >>>>> [ RES MEM : 4.734226 GB ] [ VIRT MEM : 10.085426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.918752 s ] [ CPU TIME: 15329.072157 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 120408 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2208901830017567 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1206146108 0.000006 0.789E-02 -153.9725601272 0.000015 0.769E-02 + 2 -154.1477139446 0.000001 0.326E-03 -153.9981262363 0.000002 0.744E-03 + 3 -154.1483672595 0.000001 0.319E-04 -153.9989906464 0.000001 0.187E-03 + 4 -154.1484300164 0.000000 0.683E-05 -153.9992193898 0.000001 0.418E-04 + 5 -154.1484404985 0.000000 0.919E-06 -153.9993009541 0.000001 0.624E-05 + 6 -154.1484418629 0.000000 0.693E-07 -153.9993116669 0.000000 0.646E-06 + 7 -154.1484419981 0.000000 0.613E-08 -153.9993128681 0.000000 0.733E-07 + 8 -154.1484420120 0.000000 0.767E-09 -153.9993130150 0.000000 0.900E-08 + 9 -154.1484420136 0.000000 0.916E-10 -153.9993130345 0.000000 0.118E-08 + 10 -154.1484420138 0.000000 0.947E-11 -153.9993130372 0.000000 0.195E-09 + 11 -154.1484420138 -0.000000 0.868E-12 -153.9993130376 0.000000 0.221E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.915581 GB ] [ VIRT MEM : 10.288155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.713717 s ] [ CPU TIME: 15814.149506 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.851120 GB ] [ VIRT MEM : 10.206604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.722161 s ] [ CPU TIME: 15814.757530 s ] <<<<< .. + +* Energy of state 1 -154.1484420138003 +* S^2 of state 1 -0.1567686188588048E-12 +* Energy of state 2 -153.9993130375926 +* S^2 of state 2 0.7313259460131954E-11 +* Saved determinants 120408 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6949142 1.439026 + # Total weight 0.6949142 1.502574 + +.. >>>>> [ RES MEM : 4.804905 GB ] [ VIRT MEM : 10.152401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.773910 s ] [ CPU TIME: 15874.072699 s ] <<<<< .. + +* Number of generators 120005 + +.. >>>>> [ RES MEM : 4.804905 GB ] [ VIRT MEM : 10.152401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.774477 s ] [ CPU TIME: 15874.114301 s ] <<<<< .. + +* Number of selectors 120005 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* PT2 Energy denominator -154.1484420138003 +* PT2 Energy denominator -153.9993130375926 + +.. >>>>> [ RES MEM : 4.820080 GB ] [ VIRT MEM : 10.164223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.855083 s ] [ CPU TIME: 15879.901069 s ] <<<<< .. + +* Number of generators 119322 + +.. >>>>> [ RES MEM : 4.820080 GB ] [ VIRT MEM : 10.164223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.855630 s ] [ CPU TIME: 15879.941142 s ] <<<<< .. + +* Number of selectors 119322 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 131992 +* Number of fragmented tasks 4742 +* Number of threads for PT2 72 +* Memory (Gb) 1.341152351126075 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2540287077 0.152E-02 0.4889413774 0.0241139696 18.8949 + 5 -154.2536984496 0.786E-03 0.4868974186 0.0240408042 23.4377 + 6 -154.2537834646 0.663E-03 0.4883844960 0.0240148217 24.8998 + 7 -154.2543446498 0.787E-03 0.4915298094 0.0241158414 26.7583 + 9 -154.2546595165 0.618E-03 0.4920149354 0.0242308363 31.7213 + 13 -154.2545245630 0.480E-03 0.4912054378 0.0242125995 35.6630 + 17 -154.2539976734 0.495E-03 0.4884982012 0.0241080984 36.9037 + 18 -154.2542722354 0.545E-03 0.4894823051 0.0241799793 40.8558 + 23 -154.2547216823 0.465E-03 0.4916592362 0.0242753911 43.3118 + 24 -154.2547532840 0.446E-03 0.4920656491 0.0242721364 44.7733 + 27 -154.2547726699 0.390E-03 0.4922126174 0.0242750090 52.2808 + 32 -154.2547489065 0.330E-03 0.4923213420 0.0242600848 53.5917 + 36 -154.2545583808 0.314E-03 0.4913930220 0.0242222041 56.3755 + 38 -154.2544830578 0.294E-03 0.4911234292 0.0242032416 57.6688 + 41 -154.2544608653 0.280E-03 0.4912004660 0.0241902329 58.8538 + 42 -154.2544812314 0.271E-03 0.4911839260 0.0241985262 61.1660 + 45 -154.2543853437 0.256E-03 0.4908297002 0.0241736689 62.4848 + 47 -154.2543158170 0.254E-03 0.4903907909 0.0241629083 63.9518 + 48 -154.2542882096 0.250E-03 0.4902749167 0.0241561910 65.2515 + 55 -154.2541555220 0.223E-03 0.4896962469 0.0241239475 67.8999 + 58 -154.2542340831 0.217E-03 0.4901294431 0.0241385195 71.4437 + 68 -154.2541369627 0.193E-03 0.4896273550 0.0241199775 74.0457 + 72 -154.2541688242 0.185E-03 0.4897365077 0.0241288794 77.0688 + 76 -154.2542775251 0.181E-03 0.4904633656 0.0241432677 79.3108 + 78 -154.2542654874 0.178E-03 0.4903036222 0.0241443827 80.4543 + 85 -154.2541892627 0.166E-03 0.4899680182 0.0241263382 82.0219 + 86 -154.2541739152 0.165E-03 0.4898630150 0.0241240841 83.4516 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.491257 GB ] [ VIRT MEM : 10.567028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.824876 s ] [ CPU TIME: 21862.301973 s ] <<<<< .. + +* Number of generators 119709 + +.. >>>>> [ RES MEM : 5.491257 GB ] [ VIRT MEM : 10.567028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.825451 s ] [ CPU TIME: 21862.344323 s ] <<<<< .. + +* Number of selectors 119709 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 135138 +* Number of fragmented tasks 5829 +* Number of threads for PT2 72 +* Memory (Gb) 1.341171482317150 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1040723233 0.152E-02 0.4852663496 0.0240112537 22.1963 + 4 -154.1036751630 0.109E-02 0.4832071410 0.0239410610 23.4890 + 5 -154.1026474445 0.139E-02 0.4775271785 0.0237550100 28.6879 + 7 -154.1034035817 0.104E-02 0.4802903123 0.0239550557 33.0857 + 9 -154.1027335121 0.918E-03 0.4761286212 0.0238509265 37.1555 + 12 -154.1030093742 0.685E-03 0.4775682701 0.0239092702 38.6735 + 14 -154.1029839260 0.741E-03 0.4777766821 0.0238880439 40.5619 + 17 -154.1031459602 0.575E-03 0.4782424251 0.0239322275 41.8665 + 19 -154.1030471154 0.526E-03 0.4780030774 0.0239029038 44.5967 + 20 -154.1028925411 0.530E-03 0.4770152419 0.0238802113 46.1633 + 22 -154.1028092665 0.484E-03 0.4768829811 0.0238530848 48.4315 + 24 -154.1028923239 0.467E-03 0.4774522457 0.0238639769 51.2416 + 27 -154.1031124483 0.444E-03 0.4787117649 0.0239019856 55.7735 + 28 -154.1032703145 0.456E-03 0.4796736209 0.0239272538 60.1732 + 33 -154.1032260243 0.357E-03 0.4793154869 0.0239260829 61.9901 + 35 -154.1032426323 0.326E-03 0.4793071598 0.0239339070 64.2667 + 37 -154.1032281678 0.304E-03 0.4793399209 0.0239260861 66.0306 + 39 -154.1032953127 0.290E-03 0.4795722052 0.0239435761 67.9215 + 41 -154.1033130881 0.273E-03 0.4794613926 0.0239554140 69.1705 + 42 -154.1033828434 0.275E-03 0.4797741318 0.0239719527 73.4069 + 48 -154.1033560070 0.240E-03 0.4795793763 0.0239683813 78.5225 + 54 -154.1033292374 0.211E-03 0.4792404608 0.0239702764 81.0035 + 56 -154.1033132883 0.204E-03 0.4791782329 0.0239665730 82.4706 + 61 -154.1033595656 0.188E-03 0.4793853704 0.0239777492 83.9337 + 63 -154.1033575532 0.184E-03 0.4794405985 0.0239754127 85.0310 + 67 -154.1033280417 0.168E-03 0.4792436066 0.0239715323 87.9507 + 71 -154.1033718317 0.171E-03 0.4795084977 0.0239786571 89.2898 + 74 -154.1033491996 0.165E-03 0.4794287537 0.0239734088 92.1552 +========== ================= =========== =============== =============== ================= + n_d = 170282 + Using pt2-matching weight in selection + # PT2 weight 0.6949142 1.439026 + # Total weight 0.6949142 1.502574 + +.. >>>>> [ RES MEM : 5.755127 GB ] [ VIRT MEM : 10.829422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.213075 s ] [ CPU TIME: 28521.868370 s ] <<<<< .. + +* Number of generators 120005 + +.. >>>>> [ RES MEM : 5.755127 GB ] [ VIRT MEM : 10.829422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.213618 s ] [ CPU TIME: 28521.908868 s ] <<<<< .. + +* Number of selectors 120005 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 + Using pt2-matching weight in selection + # PT2 weight 0.9563595 1.045632 + # Total weight 0.9563595 1.091807 +* Correlation ratio 0.8251800697829031 + +Summary at N_det = 120408 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14844201 -153.99931304 +# Excit. (au) 0.00000000 0.14912898 +# Excit. (eV) 0.00000000 4.05800772 +# PT2 -0.10573728 0.00016275 -0.10404947 0.00015935 +# rPT2 -0.10324647 0.00015892 -0.10161332 0.00015562 +# +# E+PT2 -154.25417930 0.00016275 -154.10336250 0.00015935 +# E+rPT2 -154.25168848 0.00015892 -154.10092636 0.00015562 +# Excit. (au) 0.00000000 0.00023016 0.15081679 0.00022777 +# Excit. (eV) 0.00000000 0.00626303 4.10393558 0.00619790 +# ============ ============================= ============================= + + N_det = 120408 + N_states = 2 + N_sop = 19400 + + * State 1 + < S^2 > = -1.567686188588048E-013 + E = -154.148442013800 + Variance = 0.489895036319746 + PT norm = 0.155322032737222 + PT2 = -0.105737284018892 + rPT2 = -0.103246469765187 + E+PT2 = -154.254179297819 +/- 1.627492204262031E-004 + E+rPT2 = -154.251688483565 +/- 1.589153969856032E-004 + + * State 2 + < S^2 > = 7.313259460131954E-012 + E = -153.999313037593 + Variance = 0.479533226523422 + PT norm = 0.154837436681303 + PT2 = -0.104049467041398 + rPT2 = -0.101613324989012 + E+PT2 = -154.103362504634 +/- 1.593459235145224E-004 + E+rPT2 = -154.100926362582 +/- 1.556151085840093E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.149128976207635 4.05800772229814 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150816793185129 4.10393557953067 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150762120983813 4.10244787257541 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.826775812760 + Vee = 148.814184202074 + Vecp = 0.000000000000000E+000 + T = 154.025577816845 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.998839558342 + Vee = 148.161203836941 + Vecp = 0.000000000000000E+000 + T = 153.999750903768 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1284 -154.26273775 + -0.1607 -154.26418659 + -0.2076 -154.26477853 + -0.2748 -154.26530255 + -0.3479 -154.26427246 + -0.4055 -154.26316656 + -0.4356 -154.26264022 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1248 -154.11601347 0.14672428 3.99257260 + -0.1717 -154.11405543 0.15013116 4.08527843 + -0.2397 -154.11350859 0.15126994 4.11626644 + -0.2951 -154.11415983 0.15114272 4.11280453 + -0.3413 -154.11399389 0.15027857 4.08928979 + -0.3866 -154.11289947 0.15026709 4.08897736 + -0.4244 -154.11212918 0.15051104 4.09561571 + =========== =================== =================== =================== + +* Number of unique beta determinants 45193 +* Number of unique alpha determinants 45193 + +.. >>>>> [ RES MEM : 5.797062 GB ] [ VIRT MEM : 10.872356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.433001 s ] [ CPU TIME: 28680.886457 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 290504 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5188990905880928 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1483891655 0.000032 0.499E-02 -153.9991987731 0.000069 0.435E-02 + 2 -154.1661595118 0.000002 0.286E-03 -154.0139210398 0.000004 0.590E-03 + 3 -154.1666882668 0.000001 0.543E-04 -154.0144596718 0.000001 0.128E-03 + 4 -154.1667574544 0.000000 0.824E-05 -154.0146314977 0.000001 0.331E-04 + 5 -154.1667708371 0.000000 0.658E-06 -154.0146979003 0.000000 0.764E-05 + 6 -154.1667723419 0.000000 0.732E-07 -154.0147121659 0.000000 0.116E-05 + 7 -154.1667725095 0.000000 0.103E-07 -154.0147143738 0.000000 0.168E-06 + 8 -154.1667725330 0.000000 0.145E-08 -154.0147146986 0.000000 0.225E-07 + 9 -154.1667725365 0.000000 0.208E-09 -154.0147147519 0.000000 0.477E-08 + 10 -154.1667725371 0.000000 0.279E-10 -154.0147147621 0.000000 0.807E-09 + 11 -154.1667725371 0.000000 0.327E-11 -154.0147147638 0.000000 0.123E-09 + 12 -154.1667725371 0.000000 0.410E-12 -154.0147147641 0.000000 0.172E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.188610 GB ] [ VIRT MEM : 11.288090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.818917 s ] [ CPU TIME: 30163.109972 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.890152 GB ] [ VIRT MEM : 10.963371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.891437 s ] [ CPU TIME: 30168.320084 s ] <<<<< .. + +* Energy of state 1 -154.1667725371291 +* S^2 of state 1 0.1552958851920765E-11 +* Energy of state 2 -154.0147147640978 +* S^2 of state 2 0.1434328312176147E-10 +* Saved determinants 290504 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9563595 1.045632 + # Total weight 0.9563595 1.102763 + +.. >>>>> [ RES MEM : 5.842804 GB ] [ VIRT MEM : 10.910614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.530778 s ] [ CPU TIME: 30257.383169 s ] <<<<< .. + +* Number of generators 289270 + +.. >>>>> [ RES MEM : 5.842804 GB ] [ VIRT MEM : 10.910614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.531726 s ] [ CPU TIME: 30257.451847 s ] <<<<< .. + +* Number of selectors 289270 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* PT2 Energy denominator -154.1667725371291 +* PT2 Energy denominator -154.0147147640978 + +.. >>>>> [ RES MEM : 5.946579 GB ] [ VIRT MEM : 11.017269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.744031 s ] [ CPU TIME: 30272.698695 s ] <<<<< .. + +* Number of generators 286819 + +.. >>>>> [ RES MEM : 5.946579 GB ] [ VIRT MEM : 11.017269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.744973 s ] [ CPU TIME: 30272.767102 s ] <<<<< .. + +* Number of selectors 286819 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* Number of tasks 317847 +* Number of fragmented tasks 5543 +* Number of threads for PT2 72 +* Memory (Gb) 3.210862569995224 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2575847607 0.163E-02 0.4415315974 0.0196670048 42.5506 + 6 -154.2565827684 0.109E-02 0.4362834435 0.0194751062 45.1686 + 7 -154.2566771613 0.946E-03 0.4364545381 0.0195110726 46.4803 + 8 -154.2565668681 0.822E-03 0.4356845188 0.0194938059 56.5119 + 9 -154.2565216890 0.678E-03 0.4355043824 0.0194867055 63.6015 + 13 -154.2562735402 0.450E-03 0.4339497079 0.0194471417 64.8443 + 15 -154.2558697820 0.471E-03 0.4318702283 0.0193643520 70.8285 + 20 -154.2556909594 0.372E-03 0.4315753566 0.0193039913 73.1786 + 22 -154.2556638372 0.338E-03 0.4317967077 0.0192826736 74.4794 + 23 -154.2555874919 0.341E-03 0.4314703229 0.0192641720 83.4548 + 29 -154.2555950129 0.313E-03 0.4311454863 0.0192805090 94.5854 + 33 -154.2556246057 0.286E-03 0.4312203980 0.0192903705 98.6554 + 36 -154.2554925571 0.267E-03 0.4305303070 0.0192624915 108.0585 + 49 -154.2554901940 0.245E-03 0.4302145610 0.0192718173 111.6957 + 50 -154.2554792274 0.240E-03 0.4301244065 0.0192702088 114.1923 + 52 -154.2555365839 0.225E-03 0.4304086394 0.0192817593 121.3183 + 67 -154.2554852103 0.203E-03 0.4300894225 0.0192753212 126.4024 + 68 -154.2555243933 0.204E-03 0.4302955308 0.0192828983 129.0664 + 76 -154.2554513197 0.195E-03 0.4299323255 0.0192681675 136.4624 + 85 -154.2554217226 0.173E-03 0.4297520786 0.0192635867 139.4703 + 86 -154.2554264624 0.168E-03 0.4297906690 0.0192639354 140.4753 + 89 -154.2553839944 0.167E-03 0.4296124709 0.0192539567 145.5683 + 93 -154.2553987821 0.168E-03 0.4295991103 0.0192603769 147.2970 + 97 -154.2553458591 0.166E-03 0.4292976023 0.0192508171 154.9730 + 110 -154.2553651631 0.152E-03 0.4294252805 0.0192527082 169.8129 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.494396 GB ] [ VIRT MEM : 12.044468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 609.722254 s ] [ CPU TIME: 42466.782104 s ] <<<<< .. + +* Number of generators 288049 + +.. >>>>> [ RES MEM : 7.494396 GB ] [ VIRT MEM : 12.044468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 609.723230 s ] [ CPU TIME: 42466.852915 s ] <<<<< .. + +* Number of selectors 288049 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* Number of tasks 325529 +* Number of fragmented tasks 6772 +* Number of threads for PT2 72 +* Memory (Gb) 3.210923374556005 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1068397744 0.181E-02 0.4434029527 0.0202539311 44.2174 + 5 -154.1064324861 0.943E-03 0.4414500908 0.0201474703 45.3874 + 6 -154.1068565524 0.881E-03 0.4432004619 0.0202508235 53.7836 + 8 -154.1067307318 0.695E-03 0.4420759043 0.0202407188 59.7942 + 9 -154.1063814730 0.774E-03 0.4405142871 0.0201597661 61.3218 + 11 -154.1064900634 0.635E-03 0.4411846403 0.0201718934 65.7762 + 14 -154.1065904245 0.537E-03 0.4416001647 0.0201999922 70.6172 + 17 -154.1062619870 0.498E-03 0.4400211192 0.0201305558 73.2683 + 18 -154.1060154977 0.532E-03 0.4386508290 0.0200849994 76.7976 + 19 -154.1058228573 0.539E-03 0.4377546473 0.0200422161 80.7784 + 20 -154.1056032448 0.577E-03 0.4367128113 0.0199924495 83.8243 + 24 -154.1055592896 0.474E-03 0.4362630453 0.0199954947 84.8573 + 25 -154.1054444069 0.469E-03 0.4355412062 0.0199775820 92.5673 + 27 -154.1055013710 0.470E-03 0.4359133472 0.0199850370 98.3860 + 30 -154.1054542259 0.439E-03 0.4358541906 0.0199675565 102.4438 + 32 -154.1055130968 0.406E-03 0.4361925407 0.0199794609 106.9472 + 35 -154.1053442469 0.410E-03 0.4354265784 0.0199423578 109.7152 + 37 -154.1053511969 0.387E-03 0.4355757889 0.0199376123 113.1065 + 39 -154.1053568923 0.368E-03 0.4355265271 0.0199423282 115.7940 + 42 -154.1053512728 0.348E-03 0.4357633146 0.0199293274 118.4364 + 43 -154.1053254142 0.341E-03 0.4356432775 0.0199233752 128.4774 + 50 -154.1052727949 0.307E-03 0.4354117692 0.0199102329 133.7765 + 53 -154.1052738066 0.271E-03 0.4356017529 0.0199020154 136.8044 + 58 -154.1051283543 0.255E-03 0.4346191502 0.0198815392 138.8174 + 61 -154.1051296751 0.259E-03 0.4346577975 0.0198807107 141.7744 + 69 -154.1050995970 0.235E-03 0.4343239353 0.0198825527 145.3504 + 70 -154.1051156751 0.232E-03 0.4344189123 0.0198849378 151.5644 + 78 -154.1050518557 0.236E-03 0.4340148578 0.0198754106 154.8274 + 80 -154.1050425812 0.232E-03 0.4340303676 0.0198715389 156.8863 + 84 -154.1050797929 0.227E-03 0.4341769569 0.0198808262 162.6733 + 89 -154.1050827475 0.221E-03 0.4340690937 0.0198861341 166.7133 + 91 -154.1050574289 0.217E-03 0.4339583011 0.0198802974 168.0712 + 95 -154.1051144427 0.210E-03 0.4341867523 0.0198944715 169.5272 + 101 -154.1051408712 0.201E-03 0.4342610857 0.0199024345 170.5312 + 104 -154.1051061443 0.198E-03 0.4340886504 0.0198952781 173.3972 + 105 -154.1050868698 0.198E-03 0.4339984980 0.0198910360 177.9665 + 110 -154.1051124358 0.191E-03 0.4340663513 0.0198981193 179.9102 + 114 -154.1051067724 0.183E-03 0.4340115468 0.0198977793 186.8022 + 125 -154.1050532156 0.173E-03 0.4337946426 0.0198852633 190.3092 + 126 -154.1050308747 0.173E-03 0.4336937614 0.0198803059 191.3492 + 131 -154.1050037416 0.168E-03 0.4335462509 0.0198753513 194.6903 + 135 -154.1050145891 0.165E-03 0.4336095299 0.0198772743 196.8222 + 139 -154.1050297679 0.162E-03 0.4337105485 0.0198793233 201.9115 + 147 -154.1050182230 0.161E-03 0.4337566860 0.0198719664 205.5499 + 153 -154.1049810480 0.159E-03 0.4335778613 0.0198640481 210.3126 + 156 -154.1050049152 0.157E-03 0.4336613689 0.0198704057 214.1390 +========== ================= =========== =============== =============== ================= + n_d = 410834 + Using pt2-matching weight in selection + # PT2 weight 0.9563595 1.045632 + # Total weight 0.9563595 1.102763 + +.. >>>>> [ RES MEM : 7.457623 GB ] [ VIRT MEM : 11.899948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 825.859260 s ] [ CPU TIME: 57900.860263 s ] <<<<< .. + +* Number of generators 289270 + +.. >>>>> [ RES MEM : 7.457623 GB ] [ VIRT MEM : 11.899948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 825.860317 s ] [ CPU TIME: 57900.935924 s ] <<<<< .. + +* Number of selectors 289270 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 + Using pt2-matching weight in selection + # PT2 weight 1.053233 0.9494574 + # Total weight 1.053233 1.001334 +* Correlation ratio 0.8533281192097191 + +Summary at N_det = 290504 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16677254 -154.01471476 +# Excit. (au) 0.00000000 0.15205777 +# Excit. (eV) 0.00000000 4.13770437 +# PT2 -0.08858939 0.00014263 -0.09027929 0.00015290 +# rPT2 -0.08691592 0.00013993 -0.08852072 0.00014992 +# +# E+PT2 -154.25536193 0.00014263 -154.10499406 0.00015290 +# E+rPT2 -154.25368846 0.00013993 -154.10323548 0.00014992 +# Excit. (au) 0.00000000 0.00020170 0.15036787 0.00020910 +# Excit. (eV) 0.00000000 0.00548862 4.09171980 0.00568978 +# ============ ============================= ============================= + + N_det = 290504 + N_states = 2 + N_sop = 38119 + + * State 1 + < S^2 > = 1.552958851920765E-012 + E = -154.166772537129 + Variance = 0.429385141950484 + PT norm = 0.138758398141369 + PT2 = -8.858939320593448E-002 + rPT2 = -8.691592331369696E-002 + E+PT2 = -154.255361930335 +/- 1.426255048643430E-004 + E+rPT2 = -154.253688460443 +/- 1.399312829082131E-004 + + * State 2 + < S^2 > = 1.434328312176147E-011 + E = -154.014714764098 + Variance = 0.433640013280523 + PT norm = 0.140947755827539 + PT2 = -9.027929459257224E-002 + rPT2 = -8.852071811712173E-002 + E+PT2 = -154.104994058690 +/- 1.529015507458866E-004 + E+rPT2 = -154.103235482215 +/- 1.499231372412718E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152057773031345 4.13770437434991 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150367871644707 4.09171979743341 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150452978227946 4.09403566642672 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.789168756379 + Vee = 148.750306625407 + Vecp = 0.000000000000000E+000 + T = 154.033517813802 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.024149965514 + Vee = 148.141628120638 + Vecp = 0.000000000000000E+000 + T = 154.029235300737 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1032 -154.26433292 + -0.1284 -154.26341352 + -0.1607 -154.26407236 + -0.2076 -154.26454093 + -0.2748 -154.26501971 + -0.3479 -154.26427373 + -0.4055 -154.26338459 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1016 -154.11884772 0.14548520 3.95885540 + -0.1248 -154.11707009 0.14634343 3.98220903 + -0.1717 -154.11500889 0.14906347 4.05622522 + -0.2397 -154.11419208 0.15034885 4.09120206 + -0.2951 -154.11455420 0.15046550 4.09437653 + -0.3413 -154.11436546 0.14990827 4.07921349 + -0.3866 -154.11345581 0.14992878 4.07977147 + =========== =================== =================== =================== + +* Number of unique beta determinants 95534 +* Number of unique alpha determinants 95534 + +.. >>>>> [ RES MEM : 6.605011 GB ] [ VIRT MEM : 11.045170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 832.661773 s ] [ CPU TIME: 58384.274108 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 700413 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.211236905306578 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1664947223 0.000099 0.303E-02 -154.0143135050 0.000171 0.285E-02 + 2 -154.1773865273 0.000006 0.237E-03 -154.0242099879 0.000008 0.329E-03 + 3 -154.1777147913 0.000001 0.522E-04 -154.0245027843 0.000002 0.574E-04 + 4 -154.1777774508 0.000000 0.425E-05 -154.0245806144 0.000001 0.919E-05 + 5 -154.1777872234 0.000000 0.412E-06 -154.0246008038 0.000001 0.284E-05 + 6 -154.1777882843 0.000000 0.553E-07 -154.0246060953 0.000001 0.697E-06 + 7 -154.1777884188 0.000000 0.919E-08 -154.0246073848 0.000000 0.119E-06 + 8 -154.1777884393 0.000000 0.142E-08 -154.0246076530 0.000000 0.248E-07 + 9 -154.1777884429 0.000000 0.268E-09 -154.0246077097 0.000000 0.552E-08 + 10 -154.1777884435 0.000000 0.434E-10 -154.0246077212 0.000000 0.116E-08 + 11 -154.1777884436 0.000000 0.709E-11 -154.0246077236 0.000000 0.238E-09 + 12 -154.1777884436 0.000000 0.104E-11 -154.0246077240 0.000000 0.458E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.372803 GB ] [ VIRT MEM : 11.875713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 905.956161 s ] [ CPU TIME: 63378.120697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.652676 GB ] [ VIRT MEM : 11.092010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 906.052988 s ] [ CPU TIME: 63383.554381 s ] <<<<< .. + +* Energy of state 1 -154.1777884436161 +* S^2 of state 1 0.1724600184033393E-11 +* Energy of state 2 -154.0246077240355 +* S^2 of state 2 0.1549931229700454E-09 +* Saved determinants 700413 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.053233 0.9494574 + # Total weight 1.053233 1.006672 + +.. >>>>> [ RES MEM : 6.397186 GB ] [ VIRT MEM : 10.828705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 916.861270 s ] [ CPU TIME: 63545.275621 s ] <<<<< .. + +* Number of generators 696589 + +.. >>>>> [ RES MEM : 6.397186 GB ] [ VIRT MEM : 10.828705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 916.863217 s ] [ CPU TIME: 63545.413950 s ] <<<<< .. + +* Number of selectors 696589 +* Number of comb teeth 100 +* pt2_n_tasks_max 70 +* PT2 Energy denominator -154.1777884436161 +* PT2 Energy denominator -154.0246077240355 + +.. >>>>> [ RES MEM : 6.633400 GB ] [ VIRT MEM : 11.066902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 917.481762 s ] [ CPU TIME: 63588.143354 s ] <<<<< .. + +* Number of generators 689552 + +.. >>>>> [ RES MEM : 6.633400 GB ] [ VIRT MEM : 11.066902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 917.483642 s ] [ CPU TIME: 63588.277094 s ] <<<<< .. + +* Number of selectors 689552 +* Number of comb teeth 100 +* pt2_n_tasks_max 69 +* Number of tasks 754183 +* Number of fragmented tasks 6000 +* Number of threads for PT2 72 +* Memory (Gb) 7.716536168158054 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2552028148 0.135E-02 0.3892432863 0.0161855642 76.5796 + 4 -154.2561986310 0.125E-02 0.3953809562 0.0163408540 77.8279 + 5 -154.2557286088 0.108E-02 0.3919170369 0.0162827972 90.8477 + 6 -154.2557157291 0.822E-03 0.3916744439 0.0162817011 98.1381 + 8 -154.2559110762 0.601E-03 0.3923702487 0.0163310616 104.2217 + 9 -154.2556240227 0.548E-03 0.3910191183 0.0162664887 111.5922 + 13 -154.2559590088 0.493E-03 0.3919523771 0.0163616773 121.9736 + 15 -154.2557282869 0.453E-03 0.3903843753 0.0163296920 127.3696 + 19 -154.2552051169 0.400E-03 0.3874846063 0.0162344551 145.5660 + 20 -154.2553267363 0.399E-03 0.3880379933 0.0162633711 165.3076 + 27 -154.2553039277 0.381E-03 0.3879796830 0.0162550479 169.4085 + 30 -154.2553044179 0.361E-03 0.3878145895 0.0162614713 187.1980 + 34 -154.2552729930 0.357E-03 0.3875217504 0.0162622046 191.0350 + 40 -154.2555161663 0.330E-03 0.3887508576 0.0163115648 196.6616 + 42 -154.2555077807 0.319E-03 0.3888458730 0.0163052867 200.0716 + 44 -154.2555593656 0.301E-03 0.3891677395 0.0163126423 209.1387 + 47 -154.2556209055 0.287E-03 0.3895705671 0.0163223865 219.5763 + 52 -154.2556085937 0.273E-03 0.3894613565 0.0163210961 221.7966 + 55 -154.2556374042 0.262E-03 0.3896468527 0.0163247882 224.1466 + 56 -154.2555771096 0.264E-03 0.3893024294 0.0163138683 226.7246 + 58 -154.2556421764 0.260E-03 0.3896310748 0.0163269157 237.9040 + 69 -154.2557161933 0.225E-03 0.3900033163 0.0163434468 242.1576 + 70 -154.2557488847 0.224E-03 0.3901283197 0.0163514639 243.5968 + 71 -154.2557595720 0.221E-03 0.3901806933 0.0163535896 245.3000 + 76 -154.2558110342 0.211E-03 0.3904144213 0.0163643321 248.6799 + 82 -154.2558280529 0.196E-03 0.3904814962 0.0163682661 259.3082 + 86 -154.2558773082 0.195E-03 0.3908856311 0.0163727826 264.0616 + 89 -154.2558801640 0.190E-03 0.3909844233 0.0163710526 272.5817 + 98 -154.2558931919 0.179E-03 0.3908722873 0.0163797343 275.3282 + 104 -154.2558654776 0.168E-03 0.3907926274 0.0163726248 279.7626 + 105 -154.2558879864 0.168E-03 0.3908800127 0.0163781901 281.7419 + 107 -154.2558689828 0.166E-03 0.3907726734 0.0163746610 299.7676 + 115 -154.2558929358 0.159E-03 0.3909273699 0.0163776178 310.5586 + 126 -154.2559118230 0.150E-03 0.3909893802 0.0163823179 315.1199 + 127 -154.2559086238 0.149E-03 0.3909866703 0.0163812003 317.6877 + 131 -154.2558968382 0.149E-03 0.3909343887 0.0163783383 330.3558 + 156 -154.2559693563 0.138E-03 0.3913544026 0.0163906131 337.5516 + 157 -154.2559769173 0.137E-03 0.3913930532 0.0163921989 339.8390 + 161 -154.2559518182 0.134E-03 0.3912659194 0.0163872551 343.6894 + 169 -154.2559756693 0.132E-03 0.3913599078 0.0163927402 345.2860 + 171 -154.2559905594 0.132E-03 0.3914362646 0.0163958558 354.1078 + 172 -154.2559902289 0.131E-03 0.3914339146 0.0163958127 374.4050 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.637814 GB ] [ VIRT MEM : 12.601421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.981359 s ] [ CPU TIME: 90469.789450 s ] <<<<< .. + +* Number of generators 691791 + +.. >>>>> [ RES MEM : 8.637814 GB ] [ VIRT MEM : 12.601421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.983195 s ] [ CPU TIME: 90469.920120 s ] <<<<< .. + +* Number of selectors 691791 +* Number of comb teeth 100 +* pt2_n_tasks_max 70 +* Number of tasks 771252 +* Number of fragmented tasks 7419 +* Number of threads for PT2 72 +* Memory (Gb) 7.716685259975493 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1078063709 0.185E-02 0.4128377425 0.0176582241 83.7757 + 6 -154.1071593981 0.974E-03 0.4097990174 0.0175113166 99.6147 + 7 -154.1072342445 0.827E-03 0.4105105471 0.0175120278 103.3527 + 8 -154.1071668796 0.715E-03 0.4106185639 0.0174849079 113.0597 + 9 -154.1069633322 0.687E-03 0.4094761484 0.0174474454 114.8535 + 10 -154.1070095771 0.614E-03 0.4094323590 0.0174682488 116.1632 + 11 -154.1068559593 0.586E-03 0.4087574164 0.0174276456 124.1227 + 12 -154.1070343466 0.595E-03 0.4092075326 0.0174810266 131.5787 + 14 -154.1066449804 0.603E-03 0.4070379661 0.0174153515 140.1407 + 17 -154.1064942487 0.590E-03 0.4057922617 0.0174080696 142.7851 + 18 -154.1065361052 0.557E-03 0.4057862140 0.0174250169 151.2787 + 20 -154.1065352184 0.493E-03 0.4054039218 0.0174396332 152.5437 + 21 -154.1067698055 0.525E-03 0.4064837616 0.0174908053 161.0697 + 23 -154.1067174820 0.489E-03 0.4059549134 0.0174888070 165.6827 + 27 -154.1065251705 0.449E-03 0.4053723760 0.0174321021 180.2568 + 29 -154.1065300391 0.429E-03 0.4050141948 0.0174508403 194.7328 + 30 -154.1064826770 0.417E-03 0.4048503485 0.0174382117 197.8587 + 32 -154.1064402070 0.408E-03 0.4047140110 0.0174268455 202.3477 + 37 -154.1065660722 0.382E-03 0.4053499109 0.0174517129 209.7827 + 40 -154.1064797556 0.374E-03 0.4047764187 0.0174375958 214.2577 + 42 -154.1066155348 0.357E-03 0.4053757922 0.0174682722 223.8918 + 43 -154.1065797493 0.351E-03 0.4053222033 0.0174571099 230.0093 + 47 -154.1064221978 0.334E-03 0.4044969057 0.0174263940 236.8597 + 50 -154.1063996461 0.304E-03 0.4043702815 0.0174212022 241.8067 + 53 -154.1064029807 0.302E-03 0.4046584359 0.0174114133 247.6171 + 59 -154.1063801610 0.282E-03 0.4046239443 0.0174041961 250.4521 + 60 -154.1064727356 0.305E-03 0.4049741320 0.0174271726 267.1417 + 70 -154.1062363532 0.278E-03 0.4036758351 0.0173830215 275.3597 + 73 -154.1062292391 0.269E-03 0.4036578460 0.0173811823 282.9017 + 76 -154.1062026039 0.266E-03 0.4035657462 0.0173740711 283.9721 + 82 -154.1061642667 0.249E-03 0.4032819040 0.0173696576 309.1931 + 101 -154.1060898875 0.204E-03 0.4028103160 0.0173576510 317.8871 + 105 -154.1061296005 0.198E-03 0.4028723787 0.0173713461 328.8778 + 120 -154.1059960253 0.185E-03 0.4022371116 0.0173436068 343.5998 + 127 -154.1059630306 0.178E-03 0.4020835229 0.0173364104 345.7637 + 128 -154.1059567688 0.177E-03 0.4020516288 0.0173353452 355.1856 + 137 -154.1059742798 0.176E-03 0.4021304526 0.0173389906 364.0517 + 151 -154.1059905046 0.162E-03 0.4023599395 0.0173376080 368.7838 + 152 -154.1059863390 0.161E-03 0.4023199646 0.0173374826 371.5627 + 156 -154.1060171688 0.160E-03 0.4024403181 0.0173451520 375.5745 + 158 -154.1060488176 0.157E-03 0.4025660682 0.0173530031 383.9069 + 162 -154.1060235708 0.154E-03 0.4024442161 0.0173475521 400.0271 + 175 -154.1059774349 0.148E-03 0.4020914347 0.0173427740 407.0777 + 182 -154.1059851645 0.143E-03 0.4021084465 0.0173450871 421.4556 + 195 -154.1059382574 0.137E-03 0.4018831468 0.0173356548 428.8926 +========== ================= =========== =============== =============== ================= + n_d = 990533 + Using pt2-matching weight in selection + # PT2 weight 1.053233 0.9494574 + # Total weight 1.053233 1.006672 + +.. >>>>> [ RES MEM : 8.396301 GB ] [ VIRT MEM : 11.824142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1728.095340 s ] [ CPU TIME: 121312.683120 s ] <<<<< .. + +* Number of generators 696589 + +.. >>>>> [ RES MEM : 8.396301 GB ] [ VIRT MEM : 11.824142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1728.097196 s ] [ CPU TIME: 121312.815158 s ] <<<<< .. + +* Number of selectors 696589 +* Number of comb teeth 100 +* pt2_n_tasks_max 70 + Using pt2-matching weight in selection + # PT2 weight 0.9229864 1.083439 + # Total weight 0.9229864 1.148728 +* Correlation ratio 0.8703344150754109 + +Summary at N_det = 700413 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17778844 -154.02460772 +# Excit. (au) 0.00000000 0.15318072 +# Excit. (eV) 0.00000000 4.16826132 +# PT2 -0.07824076 0.00012568 -0.08132300 0.00013618 +# rPT2 -0.07697798 0.00012365 -0.07993737 0.00013386 +# +# E+PT2 -154.25602921 0.00012568 -154.10593072 0.00013618 +# E+rPT2 -154.25476642 0.00012365 -154.10454509 0.00013386 +# Excit. (au) 0.00000000 0.00017774 0.15009849 0.00018531 +# Excit. (eV) 0.00000000 0.00483663 4.08438947 0.00504259 +# ============ ============================= ============================= + + N_det = 700413 + N_states = 2 + N_sop = 70443 + + * State 1 + < S^2 > = 1.724600184033393E-012 + E = -154.177788443616 + Variance = 0.391609543001954 + PT norm = 0.128080041456256 + PT2 = -7.824076465774149E-002 + rPT2 = -7.697797962049487E-002 + E+PT2 = -154.256029208274 +/- 1.256830728941166E-004 + E+rPT2 = -154.254766423237 +/- 1.236545816775476E-004 + + * State 2 + < S^2 > = 1.549931229700454E-010 + E = -154.024607724036 + Variance = 0.401840567574298 + PT norm = 0.131658517924088 + PT2 = -8.132299713841104E-002 + rPT2 = -7.993736561334119E-002 + E+PT2 = -154.105930721174 +/- 1.361772958390011E-004 + E+rPT2 = -154.104545089649 +/- 1.338570228442401E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.153180719580575 4.16826131830801 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150098487099906 4.08438946773579 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150221333587723 4.08773229224177 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.777220396552 + Vee = 148.714554008307 + Vecp = 0.000000000000000E+000 + T = 154.046306164589 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.060721320095 + Vee = 148.142123305396 + Vecp = 0.000000000000000E+000 + T = 154.055418510623 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0869 -154.26311618 + -0.1032 -154.26386159 + -0.1284 -154.26344702 + -0.1607 -154.26393166 + -0.2076 -154.26434880 + -0.2748 -154.26479617 + -0.3479 -154.26422419 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0885 -154.11674156 0.14637462 3.98305792 + -0.1016 -154.11800152 0.14586007 3.96905619 + -0.1248 -154.11717414 0.14627289 3.98028954 + -0.1717 -154.11545423 0.14847743 4.04027816 + -0.2397 -154.11460178 0.14974703 4.07482578 + -0.2951 -154.11482071 0.14997546 4.08104165 + -0.3413 -154.11462641 0.14959779 4.07076471 + =========== =================== =================== =================== + +* Number of unique beta determinants 200756 +* Number of unique alpha determinants 200756 + +.. >>>>> [ RES MEM : 7.617802 GB ] [ VIRT MEM : 11.341511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1751.747496 s ] [ CPU TIME: 122967.237225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1688754 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.832820165902376 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1775680789 0.000105 0.209E-02 -154.0241506156 0.000163 0.223E-02 + 2 -154.1852521842 0.000005 0.236E-03 -154.0320970890 0.000008 0.282E-03 + 3 -154.1854879720 0.000001 0.350E-04 -154.0323446076 0.000002 0.430E-04 + 4 -154.1855427440 0.000000 0.349E-05 -154.0324091340 0.000001 0.797E-05 + 5 -154.1855519910 0.000000 0.485E-06 -154.0324258677 0.000002 0.247E-05 + 6 -154.1855531068 0.000000 0.689E-07 -154.0324302665 0.000001 0.505E-06 + 7 -154.1855532831 0.000000 0.116E-07 -154.0324313673 0.000000 0.113E-06 + 8 -154.1855533120 0.000000 0.204E-08 -154.0324316216 0.000000 0.259E-07 + 9 -154.1855533171 0.000000 0.416E-09 -154.0324316793 0.000000 0.590E-08 + 10 -154.1855533181 0.000000 0.736E-10 -154.0324316924 0.000000 0.131E-08 + 11 -154.1855533182 0.000000 0.124E-10 -154.0324316954 0.000000 0.295E-09 + 12 -154.1855533183 0.000000 0.212E-11 -154.0324316960 0.000000 0.555E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.048058 GB ] [ VIRT MEM : 12.915695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2024.912470 s ] [ CPU TIME: 141332.546356 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.311836 GB ] [ VIRT MEM : 11.027012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2025.119650 s ] [ CPU TIME: 141339.578473 s ] <<<<< .. + +* Energy of state 1 -154.1855533182720 +* S^2 of state 1 0.5630812208454113E-11 +* Energy of state 2 -154.0324316960215 +* S^2 of state 2 0.2268759706857476E-09 +* Saved determinants 1688754 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9229864 1.083439 + # Total weight 0.9229864 1.154150 + +.. >>>>> [ RES MEM : 6.907734 GB ] [ VIRT MEM : 10.629700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2051.714143 s ] [ CPU TIME: 141703.968489 s ] <<<<< .. + +* Number of generators 1675135 + +.. >>>>> [ RES MEM : 6.907734 GB ] [ VIRT MEM : 10.629700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2051.718275 s ] [ CPU TIME: 141704.261757 s ] <<<<< .. + +* Number of selectors 1675135 +* Number of comb teeth 100 +* pt2_n_tasks_max 168 +* PT2 Energy denominator -154.1855533182720 +* PT2 Energy denominator -154.0324316960215 + +.. >>>>> [ RES MEM : 7.490700 GB ] [ VIRT MEM : 11.216595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2053.150832 s ] [ CPU TIME: 141781.657716 s ] <<<<< .. + +* Number of generators 1655651 + +.. >>>>> [ RES MEM : 7.490700 GB ] [ VIRT MEM : 11.216595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2053.154825 s ] [ CPU TIME: 141781.945612 s ] <<<<< .. + +* Number of selectors 1655651 +* Number of comb teeth 100 +* pt2_n_tasks_max 166 +* Number of tasks 1783383 +* Number of fragmented tasks 6376 +* Number of threads for PT2 72 +* Memory (Gb) 18.58004625428468 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2558402098 0.536E-03 0.3605781537 0.0143331581 213.9454 + 5 -154.2560799528 0.197E-03 0.3625280344 0.0143573614 243.5347 + 7 -154.2567160902 0.385E-03 0.3656674060 0.0144888737 269.5467 + 8 -154.2565558688 0.371E-03 0.3648911031 0.0144543530 279.9960 + 9 -154.2563869229 0.320E-03 0.3639869446 0.0144190647 315.6407 + 15 -154.2561109299 0.372E-03 0.3625529413 0.0143622284 319.2070 + 18 -154.2560981676 0.297E-03 0.3621070728 0.0143721479 345.6725 + 19 -154.2562041242 0.301E-03 0.3627458219 0.0143893368 350.7380 + 20 -154.2563480760 0.310E-03 0.3634871807 0.0144187163 373.4861 + 27 -154.2565854827 0.279E-03 0.3644365948 0.0144782043 412.6662 + 29 -154.2565737770 0.290E-03 0.3643186391 0.0144793167 420.8851 + 34 -154.2565772205 0.279E-03 0.3646047776 0.0144700859 445.2790 + 43 -154.2565170693 0.234E-03 0.3642265965 0.0144601783 490.2160 + 50 -154.2565311177 0.259E-03 0.3644325487 0.0144583654 492.7509 + 51 -154.2565735925 0.257E-03 0.3646009573 0.0144682374 514.0174 + 52 -154.2566568894 0.256E-03 0.3650412091 0.0144841649 518.4887 + 69 -154.2566774578 0.218E-03 0.3653034636 0.0144831146 572.6339 + 86 -154.2567696949 0.196E-03 0.3658186671 0.0144993181 590.4620 + 89 -154.2567597337 0.195E-03 0.3657627869 0.0144978191 605.9024 + 93 -154.2567849511 0.191E-03 0.3658327715 0.0145051983 623.9050 + 111 -154.2567785281 0.182E-03 0.3657364777 0.0145066335 633.7752 + 120 -154.2568473600 0.182E-03 0.3660714248 0.0145207330 648.1650 + 126 -154.2568425649 0.179E-03 0.3661215548 0.0145171313 663.4078 + 139 -154.2567701380 0.169E-03 0.3657557287 0.0145033172 677.7341 + 146 -154.2566937955 0.161E-03 0.3653529310 0.0144886894 690.4592 + 148 -154.2567299845 0.158E-03 0.3655508211 0.0144957145 703.1680 + 156 -154.2566480132 0.152E-03 0.3650829134 0.0144811910 731.0390 + 172 -154.2567232417 0.152E-03 0.3654298366 0.0144972308 763.9302 + 186 -154.2567180582 0.146E-03 0.3653336015 0.0144984351 766.4140 + 192 -154.2566878744 0.142E-03 0.3652124264 0.0144913706 784.8481 + 205 -154.2566919153 0.139E-03 0.3652386612 0.0144921591 791.2560 + 206 -154.2566996659 0.140E-03 0.3652435358 0.0144947668 797.4030 + 208 -154.2566809494 0.139E-03 0.3651424325 0.0144912557 803.7850 + 216 -154.2566755896 0.135E-03 0.3651860034 0.0144871803 815.9072 + 232 -154.2566681475 0.128E-03 0.3651827427 0.0144843368 843.9453 + 245 -154.2566598421 0.125E-03 0.3651655812 0.0144818078 845.9527 + 251 -154.2566624860 0.123E-03 0.3651748903 0.0144825752 860.7946 + 253 -154.2566695385 0.122E-03 0.3651999574 0.0144842672 862.8949 + 260 -154.2566748586 0.119E-03 0.3652871881 0.0144833755 870.1586 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.421326 GB ] [ VIRT MEM : 12.796925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2931.066424 s ] [ CPU TIME: 204033.338521 s ] <<<<< .. + +* Number of generators 1659177 + +.. >>>>> [ RES MEM : 9.421326 GB ] [ VIRT MEM : 12.796925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2931.070361 s ] [ CPU TIME: 204033.617722 s ] <<<<< .. + +* Number of selectors 1659177 +* Number of comb teeth 100 +* pt2_n_tasks_max 166 +* Number of tasks 1816235 +* Number of fragmented tasks 8020 +* Number of threads for PT2 72 +* Memory (Gb) 18.58022056069225 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1041441214 0.874E-03 0.3591534669 0.0150177343 213.2026 + 4 -154.1044666686 0.772E-03 0.3620978613 0.0150342942 223.6073 + 5 -154.1053451621 0.110E-02 0.3673001349 0.0151822942 244.6242 + 6 -154.1056938422 0.983E-03 0.3695760509 0.0152327804 265.1574 + 7 -154.1053943526 0.881E-03 0.3680792972 0.0151751917 269.1672 + 9 -154.1048343962 0.739E-03 0.3655650954 0.0150453357 307.3852 + 12 -154.1054371787 0.636E-03 0.3684953849 0.0151756350 331.1210 + 15 -154.1055867620 0.588E-03 0.3699721763 0.0151826851 362.8722 + 19 -154.1059860101 0.571E-03 0.3727310763 0.0152350889 370.0792 + 20 -154.1062059222 0.586E-03 0.3736110001 0.0152878683 376.3792 + 22 -154.1063057252 0.519E-03 0.3742715061 0.0153051040 391.3822 + 27 -154.1061319305 0.468E-03 0.3736616762 0.0152602751 424.8256 + 28 -154.1060873459 0.453E-03 0.3733439684 0.0152548372 458.2976 + 32 -154.1062485770 0.408E-03 0.3741216821 0.0152883187 483.5492 + 34 -154.1063592351 0.385E-03 0.3746273298 0.0153137840 488.5253 + 42 -154.1064028013 0.334E-03 0.3748094926 0.0153246870 513.8592 + 43 -154.1063567233 0.329E-03 0.3745894448 0.0153141980 547.9405 + 50 -154.1061158876 0.298E-03 0.3732798908 0.0152679496 558.1994 + 55 -154.1059926649 0.275E-03 0.3727598122 0.0152404862 566.2082 + 58 -154.1058932966 0.275E-03 0.3721475683 0.0152236837 577.6015 + 67 -154.1060400173 0.244E-03 0.3729309040 0.0152519319 650.5529 + 82 -154.1062224658 0.217E-03 0.3736403212 0.0152979614 655.2042 + 100 -154.1064345965 0.201E-03 0.3746216019 0.0153430221 659.3811 + 107 -154.1064803777 0.200E-03 0.3748490666 0.0153521416 673.3143 + 110 -154.1065907965 0.204E-03 0.3753983808 0.0153748209 674.9532 + 111 -154.1066080346 0.203E-03 0.3754603254 0.0153791512 688.5112 + 115 -154.1066561443 0.202E-03 0.3756980376 0.0153886044 694.5502 + 117 -154.1066580858 0.200E-03 0.3756914355 0.0153894244 702.2812 + 120 -154.1066758113 0.196E-03 0.3758061176 0.0153920227 729.9272 + 127 -154.1066459646 0.187E-03 0.3756443245 0.0153879691 733.9812 + 129 -154.1066046819 0.187E-03 0.3754568712 0.0153788387 740.2692 + 139 -154.1066326230 0.183E-03 0.3756662484 0.0153819865 747.7661 + 142 -154.1066476667 0.180E-03 0.3757999289 0.0153822567 760.7242 + 148 -154.1067278079 0.174E-03 0.3762893876 0.0153957597 775.7667 + 151 -154.1067927437 0.179E-03 0.3765626431 0.0154104698 785.0622 + 153 -154.1067960017 0.178E-03 0.3766097999 0.0154102367 789.6542 + 159 -154.1067954086 0.179E-03 0.3766666334 0.0154081631 792.8152 + 160 -154.1067943521 0.178E-03 0.3766471868 0.0154084429 842.6803 + 170 -154.1067558521 0.173E-03 0.3764823472 0.0153999073 844.6762 + 181 -154.1067673285 0.165E-03 0.3765951353 0.0154009128 850.9382 + 190 -154.1067554620 0.157E-03 0.3765556306 0.0153978934 855.1832 + 194 -154.1067728685 0.155E-03 0.3766573570 0.0154009655 856.2242 + 198 -154.1067288145 0.151E-03 0.3764613064 0.0153913456 884.0773 + 207 -154.1067094000 0.146E-03 0.3764249459 0.0153854564 901.5452 + 208 -154.1067164703 0.146E-03 0.3764505969 0.0153873485 907.5267 + 224 -154.1067026022 0.140E-03 0.3764420872 0.0153826665 914.2633 + 232 -154.1066971327 0.137E-03 0.3763971802 0.0153816603 916.6905 + 237 -154.1067088486 0.135E-03 0.3764714505 0.0153836042 929.0384 + 242 -154.1067110195 0.135E-03 0.3764877320 0.0153838591 938.2288 + 245 -154.1067149867 0.133E-03 0.3765136730 0.0153842587 953.8413 + 258 -154.1067327103 0.131E-03 0.3765655288 0.0153892742 961.5297 +========== ================= =========== =============== =============== ================= + n_d = 2388258 + Using pt2-matching weight in selection + # PT2 weight 0.9229864 1.083439 + # Total weight 0.9229864 1.154150 + +.. >>>>> [ RES MEM : 9.444962 GB ] [ VIRT MEM : 12.585766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3900.731708 s ] [ CPU TIME: 272792.033893 s ] <<<<< .. + +* Number of generators 1675135 + +.. >>>>> [ RES MEM : 9.444962 GB ] [ VIRT MEM : 12.585766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3900.735770 s ] [ CPU TIME: 272792.326205 s ] <<<<< .. + +* Number of selectors 1675135 +* Number of comb teeth 100 +* pt2_n_tasks_max 168 + Using pt2-matching weight in selection + # PT2 weight 0.8203965 1.218923 + # Total weight 0.8203965 1.298476 +* Correlation ratio 0.8821280027500821 + +Summary at N_det = 1688754 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18555332 -154.03243170 +# Excit. (au) 0.00000000 0.15312162 +# Excit. (eV) 0.00000000 4.16665320 +# PT2 -0.07109310 0.00011707 -0.07428142 0.00012550 +# rPT2 -0.07007855 0.00011539 -0.07315589 0.00012360 +# +# E+PT2 -154.25664642 0.00011707 -154.10671312 0.00012550 +# E+rPT2 -154.25563186 0.00011539 -154.10558759 0.00012360 +# Excit. (au) 0.00000000 0.00016556 0.14993330 0.00017163 +# Excit. (eV) 0.00000000 0.00450499 4.07989457 0.00467016 +# ============ ============================= ============================= + + N_det = 1688754 + N_states = 2 + N_sop = 124956 + + * State 1 + < S^2 > = 5.630812208454113E-012 + E = -154.185553318272 + Variance = 0.365142733876289 + PT norm = 0.120322338330350 + PT2 = -7.109310476842069E-002 + rPT2 = -7.007854507770944E-002 + E+PT2 = -154.256646423040 +/- 1.170653668939961E-004 + E+rPT2 = -154.255631863350 +/- 1.153947435217879E-004 + + * State 2 + < S^2 > = 2.268759706857476E-010 + E = -154.032431696021 + Variance = 0.376462253235313 + PT norm = 0.124037840170233 + PT2 = -7.428142447336528E-002 + rPT2 = -7.315589283892683E-002 + E+PT2 = -154.106713120495 +/- 1.255025310847317E-004 + E+rPT2 = -154.105587588860 +/- 1.236008838029324E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.153121622250524 4.16665319741953 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149933302545579 4.07989456530898 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150044274489289 4.08291426688534 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.771359105514 + Vee = 148.689142106819 + Vecp = 0.000000000000000E+000 + T = 154.058091900383 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.088575104243 + Vee = 148.141593073729 + Vecp = 0.000000000000000E+000 + T = 154.075978554452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0770 -154.26442226 + -0.0869 -154.26365934 + -0.1032 -154.26390136 + -0.1284 -154.26356003 + -0.1607 -154.26391385 + -0.2076 -154.26426772 + -0.2748 -154.26467096 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0799 -154.11683367 0.14758860 4.01609186 + -0.0885 -154.11678334 0.14687600 3.99670122 + -0.1016 -154.11761976 0.14628160 3.98052661 + -0.1248 -154.11716555 0.14639447 3.98359802 + -0.1717 -154.11572269 0.14819116 4.03248853 + -0.2397 -154.11488705 0.14938067 4.06485669 + -0.2951 -154.11502075 0.14965021 4.07219124 + =========== =================== =================== =================== + +* Number of unique beta determinants 425562 +* Number of unique alpha determinants 425562 + +.. >>>>> [ RES MEM : 8.515064 GB ] [ VIRT MEM : 12.406433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3995.861826 s ] [ CPU TIME: 279378.184927 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4072166 +* Number of threads for diagonalization 72 +* Memory(Gb) 6.657820951193571 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1853985072 0.000075 0.150E-02 -154.0319161929 0.000263 0.186E-02 + 2 -154.1911629735 0.000005 0.156E-03 -154.0387887072 0.000012 0.204E-03 + 3 -154.1913182983 0.000001 0.201E-04 -154.0389947162 0.000002 0.311E-04 + 4 -154.1913499606 0.000000 0.167E-05 -154.0390378905 0.000001 0.392E-05 + 5 -154.1913546460 0.000000 0.327E-06 -154.0390457562 0.000000 0.137E-05 + 6 -154.1913553662 0.000000 0.488E-07 -154.0390478600 0.000000 0.197E-06 + 7 -154.1913554952 0.000000 0.987E-08 -154.0390483588 0.000000 0.420E-07 + 8 -154.1913555197 0.000000 0.188E-08 -154.0390484639 0.000000 0.106E-07 + 9 -154.1913555245 0.000000 0.398E-09 -154.0390484894 0.000000 0.313E-08 + 10 -154.1913555255 0.000000 0.789E-10 -154.0390484965 0.000000 0.893E-09 + 11 -154.1913555257 0.000000 0.162E-10 -154.0390484986 0.000000 0.259E-09 + 12 -154.1913555258 0.000000 0.314E-11 -154.0390484992 0.000000 0.619E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.787651 GB ] [ VIRT MEM : 18.040966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5141.859498 s ] [ CPU TIME: 356403.572800 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.600765 GB ] [ VIRT MEM : 13.488708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5142.438638 s ] [ CPU TIME: 356410.273656 s ] <<<<< .. + +* Energy of state 1 -154.1913555257618 +* S^2 of state 1 0.4863666464906824E-11 +* Energy of state 2 -154.0390484991553 +* S^2 of state 2 0.2859317699398992E-09 +* Saved determinants 4072166 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8203965 1.218923 + # Total weight 0.8203965 1.302514 + +.. >>>>> [ RES MEM : 8.822754 GB ] [ VIRT MEM : 12.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5205.862146 s ] [ CPU TIME: 357153.422225 s ] <<<<< .. + +* Number of generators 4030140 + +.. >>>>> [ RES MEM : 8.822754 GB ] [ VIRT MEM : 12.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5205.871206 s ] [ CPU TIME: 357154.073589 s ] <<<<< .. + +* Number of selectors 4030140 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1913555257618 +* PT2 Energy denominator -154.0390484991553 + +.. >>>>> [ RES MEM : 10.249317 GB ] [ VIRT MEM : 13.950871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5209.185882 s ] [ CPU TIME: 357296.660676 s ] <<<<< .. + +* Number of generators 3973751 + +.. >>>>> [ RES MEM : 10.249317 GB ] [ VIRT MEM : 13.950871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5209.194316 s ] [ CPU TIME: 357296.669035 s ] <<<<< .. + +* Number of selectors 3973751 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4229930 +* Number of fragmented tasks 6628 +* Number of threads for PT2 72 +* Memory (Gb) 28.41557814095169 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2551080844 0.642E-03 0.3347230497 0.0126725127 405.5969 + 4 -154.2548212535 0.719E-03 0.3321897075 0.0126588359 515.3819 + 5 -154.2562139528 0.159E-02 0.3391434024 0.0129522893 616.4472 + 8 -154.2578757447 0.123E-02 0.3467825866 0.0133210390 708.6752 + 9 -154.2574936209 0.111E-02 0.3447557650 0.0132490728 777.3673 + 17 -154.2569893145 0.649E-03 0.3433576706 0.0131029595 804.6009 + 18 -154.2570700670 0.617E-03 0.3435420439 0.0131267247 806.1451 + 19 -154.2571422258 0.573E-03 0.3441375497 0.0131348775 886.5948 + 20 -154.2571192841 0.544E-03 0.3441552952 0.0131259583 893.8569 + 21 -154.2570779262 0.519E-03 0.3436638858 0.0131271341 897.9570 + 22 -154.2569849665 0.489E-03 0.3432352240 0.0131052513 905.3518 + 25 -154.2567734924 0.445E-03 0.3421339505 0.0130654859 952.8031 + 27 -154.2567294116 0.443E-03 0.3421342158 0.0130466605 984.4610 + 28 -154.2566131733 0.443E-03 0.3414923029 0.0130254484 998.7562 + 29 -154.2567848099 0.428E-03 0.3425280230 0.0130530774 1010.4861 + 30 -154.2568486679 0.417E-03 0.3428371651 0.0130663937 1127.1052 + 34 -154.2569006739 0.399E-03 0.3429133104 0.0130837156 1132.1309 + 35 -154.2569491097 0.381E-03 0.3432362678 0.0130908297 1133.9872 + 41 -154.2568401115 0.343E-03 0.3427166356 0.0130671428 1192.9139 + 45 -154.2570242804 0.316E-03 0.3437781741 0.0130998993 1254.0942 + 52 -154.2570422330 0.278E-03 0.3438265478 0.0131051042 1264.4519 + 54 -154.2569723429 0.274E-03 0.3435578471 0.0130888635 1267.0665 + 63 -154.2568947484 0.252E-03 0.3431016675 0.0130746479 1282.6711 + 68 -154.2569415171 0.241E-03 0.3432674302 0.0130856350 1287.1608 + 69 -154.2569516580 0.238E-03 0.3433208554 0.0130877914 1319.1829 + 71 -154.2568860816 0.237E-03 0.3429560040 0.0130756907 1326.5172 + 75 -154.2569729356 0.229E-03 0.3434062463 0.0130923084 1342.1339 + 76 -154.2569583003 0.223E-03 0.3433395417 0.0130887528 1372.9701 + 77 -154.2569685101 0.221E-03 0.3433825801 0.0130910133 1377.3969 + 80 -154.2569510588 0.222E-03 0.3432539016 0.0130886224 1405.3166 + 86 -154.2570829506 0.210E-03 0.3440833325 0.0131096670 1408.4904 + 89 -154.2571245522 0.208E-03 0.3442945833 0.0131181968 1420.5948 + 95 -154.2569654663 0.208E-03 0.3434939705 0.0130863836 1421.8959 + 96 -154.2569677222 0.206E-03 0.3435135831 0.0130863885 1430.8969 + 98 -154.2569963144 0.203E-03 0.3436499064 0.0130923065 1445.1890 + 103 -154.2570053604 0.195E-03 0.3435825049 0.0130975142 1493.6036 + 104 -154.2570114768 0.192E-03 0.3435806877 0.0131001686 1507.7881 + 114 -154.2569929219 0.186E-03 0.3434841061 0.0130969895 1526.0529 + 122 -154.2570220578 0.178E-03 0.3436613064 0.0131016961 1538.4045 + 123 -154.2570071700 0.177E-03 0.3435742889 0.0130991320 1542.2127 + 124 -154.2569986658 0.176E-03 0.3435294492 0.0130975341 1548.4881 + 126 -154.2569676447 0.171E-03 0.3432983660 0.0130932800 1593.5327 + 133 -154.2569720308 0.163E-03 0.3432765307 0.0130960080 1605.3127 + 137 -154.2570182824 0.161E-03 0.3435075543 0.0131053480 1628.7457 + 142 -154.2570327322 0.152E-03 0.3436479725 0.0131058333 1649.1989 + 145 -154.2570376137 0.149E-03 0.3436483993 0.0131076432 1659.7395 + 148 -154.2570166091 0.149E-03 0.3435250983 0.0131041538 1691.4242 + 149 -154.2570078006 0.148E-03 0.3434562063 0.0131030459 1708.6379 + 157 -154.2569975495 0.145E-03 0.3433578467 0.0131025531 1730.9524 + 168 -154.2569356971 0.139E-03 0.3430391206 0.0130901549 1739.6984 + 169 -154.2569315181 0.138E-03 0.3429952206 0.0130902648 1760.5691 + 174 -154.2569310689 0.135E-03 0.3430202329 0.0130894643 1767.3801 + 175 -154.2569349932 0.135E-03 0.3430514181 0.0130899152 1781.8879 + 176 -154.2569274312 0.134E-03 0.3430097653 0.0130884313 1800.7326 + 179 -154.2568941751 0.134E-03 0.3428369288 0.0130816353 1802.7659 + 181 -154.2568910871 0.132E-03 0.3428291210 0.0130808240 1803.8235 + 186 -154.2568715686 0.129E-03 0.3427514647 0.0130763784 1840.8219 + 187 -154.2568670643 0.129E-03 0.3427214424 0.0130756423 1853.5603 + 194 -154.2568980183 0.125E-03 0.3429061741 0.0130811221 1872.5957 + 208 -154.2569598997 0.119E-03 0.3432284967 0.0130937754 1874.5737 + 210 -154.2569867537 0.119E-03 0.3433389104 0.0130999781 1887.5869 + 216 -154.2569675270 0.117E-03 0.3432057037 0.0130975164 1901.9748 + 220 -154.2569772371 0.116E-03 0.3432521279 0.0130993916 1905.7002 + 228 -154.2569879295 0.114E-03 0.3432606312 0.0131033348 1942.4673 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.954414 GB ] [ VIRT MEM : 16.803482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7168.244471 s ] [ CPU TIME: 495898.925202 s ] <<<<< .. + +* Number of generators 3986650 + +.. >>>>> [ RES MEM : 12.954414 GB ] [ VIRT MEM : 16.803482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7168.253254 s ] [ CPU TIME: 495898.933910 s ] <<<<< .. + +* Number of selectors 3986650 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4303684 +* Number of fragmented tasks 8488 +* Number of threads for PT2 72 +* Memory (Gb) 28.41621579788625 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1056563180 0.604E-03 0.3455810429 0.0134570561 461.5423 + 4 -154.1058754807 0.397E-03 0.3459508839 0.0135316804 484.0709 + 5 -154.1067153065 0.897E-03 0.3504233107 0.0136932767 537.8301 + 6 -154.1070256107 0.752E-03 0.3512908533 0.0137812787 627.4088 + 7 -154.1073977633 0.740E-03 0.3532455787 0.0138508290 672.2907 + 8 -154.1078475367 0.777E-03 0.3559338386 0.0139263165 737.3179 + 9 -154.1075870889 0.669E-03 0.3544094882 0.0138851050 774.9386 + 11 -154.1086334860 0.107E-02 0.3594336567 0.0141055118 850.1297 + 13 -154.1083877588 0.927E-03 0.3589057272 0.0140312803 900.7196 + 18 -154.1082789710 0.775E-03 0.3580339169 0.0140242015 931.4130 + 19 -154.1079704171 0.797E-03 0.3564996957 0.0139586433 1078.9061 + 23 -154.1073559444 0.763E-03 0.3534515315 0.0138315480 1105.1190 + 27 -154.1074812551 0.661E-03 0.3544805770 0.0138430233 1112.0034 + 28 -154.1075811270 0.644E-03 0.3549884556 0.0138628033 1142.8273 + 29 -154.1075978219 0.617E-03 0.3551266340 0.0138638526 1220.3510 + 32 -154.1077049664 0.556E-03 0.3556103836 0.0138862054 1270.2453 + 34 -154.1077249572 0.526E-03 0.3558498427 0.0138833058 1335.2090 + 41 -154.1075353748 0.454E-03 0.3545988572 0.0138565841 1340.2744 + 42 -154.1075361276 0.443E-03 0.3544774017 0.0138613519 1392.3228 + 47 -154.1075224455 0.388E-03 0.3543912715 0.0138590565 1494.1219 + 50 -154.1074583401 0.377E-03 0.3539640235 0.0138508089 1523.4109 + 58 -154.1073905033 0.339E-03 0.3537874046 0.0138310349 1637.1959 + 87 -154.1073125596 0.269E-03 0.3531890429 0.0138203177 1659.6707 + 89 -154.1073427020 0.265E-03 0.3532757764 0.0138285281 1679.2727 + 91 -154.1073104873 0.260E-03 0.3531432420 0.0138209793 1684.5732 + 93 -154.1073659958 0.262E-03 0.3534184131 0.0138321597 1685.7862 + 95 -154.1073863720 0.265E-03 0.3535587220 0.0138345710 1694.8829 + 97 -154.1073393401 0.262E-03 0.3533064120 0.0138255950 1719.7349 + 98 -154.1073447840 0.259E-03 0.3533403431 0.0138265216 1727.0135 + 103 -154.1074111141 0.257E-03 0.3536397326 0.0138410765 1729.4489 + 107 -154.1074173856 0.250E-03 0.3536516556 0.0138429510 1737.8363 + 109 -154.1074548624 0.250E-03 0.3539388657 0.0138469820 1785.8869 + 115 -154.1074827766 0.244E-03 0.3539688049 0.0138570531 1795.3335 + 120 -154.1074219821 0.239E-03 0.3535238018 0.0138502039 1805.2414 + 124 -154.1073242156 0.236E-03 0.3530541993 0.0138294828 1849.3999 + 126 -154.1073903890 0.231E-03 0.3535159585 0.0138384361 1858.5958 + 131 -154.1074173267 0.230E-03 0.3536240870 0.0138450798 1881.8663 + 137 -154.1074975648 0.224E-03 0.3539179233 0.0138651029 1901.1120 + 138 -154.1074991195 0.222E-03 0.3539116334 0.0138657127 1916.5283 + 139 -154.1074931359 0.220E-03 0.3539056384 0.0138639068 1932.7780 + 146 -154.1075104355 0.211E-03 0.3539596333 0.0138690681 1953.5021 + 147 -154.1074882482 0.211E-03 0.3538485757 0.0138646243 1989.2867 + 153 -154.1073749715 0.205E-03 0.3532828165 0.0138406379 1999.4138 + 155 -154.1073817520 0.204E-03 0.3533316225 0.0138413473 2008.1416 + 156 -154.1074149395 0.205E-03 0.3534969165 0.0138482605 2012.7182 + 160 -154.1074180672 0.201E-03 0.3534734161 0.0138499985 2033.0299 + 162 -154.1073814193 0.196E-03 0.3533272765 0.0138410043 2035.3870 + 163 -154.1073835623 0.194E-03 0.3533291093 0.0138417125 2067.4060 + 169 -154.1073852684 0.188E-03 0.3532990179 0.0138434847 2075.8501 + 176 -154.1073569143 0.184E-03 0.3530820647 0.0138401230 2086.6821 + 177 -154.1073618954 0.183E-03 0.3531173237 0.0138408666 2136.9522 + 188 -154.1073258809 0.179E-03 0.3528971974 0.0138345472 2147.5919 + 190 -154.1073597785 0.180E-03 0.3531032916 0.0138404013 2160.6239 + 194 -154.1073685361 0.177E-03 0.3531747495 0.0138413551 2162.5838 + 197 -154.1074025724 0.174E-03 0.3533889783 0.0138469133 2182.5039 + 203 -154.1073843206 0.170E-03 0.3532972288 0.0138433575 2196.5623 + 210 -154.1073705586 0.163E-03 0.3532673274 0.0138394166 2236.9151 + 214 -154.1073755568 0.161E-03 0.3532505444 0.0138417764 2252.5342 + 220 -154.1073942842 0.157E-03 0.3533457910 0.0138453423 2255.4095 + 222 -154.1073973756 0.155E-03 0.3533668866 0.0138457460 2269.3514 + 226 -154.1074124657 0.156E-03 0.3534345378 0.0138489200 2275.2753 + 229 -154.1074353576 0.154E-03 0.3535701953 0.0138528305 2336.0456 + 242 -154.1074234710 0.148E-03 0.3535003054 0.0138505727 2338.4879 + 255 -154.1073693214 0.140E-03 0.3532767940 0.0138378244 2350.1578 + 258 -154.1073672989 0.138E-03 0.3532519897 0.0138377340 2364.4088 + 259 -154.1073771980 0.138E-03 0.3532985273 0.0138398442 2373.1699 + 265 -154.1073254598 0.136E-03 0.3530707928 0.0138282025 2384.1845 + 266 -154.1073172526 0.135E-03 0.3530192214 0.0138268537 2398.3747 + 272 -154.1072805191 0.134E-03 0.3528413073 0.0138191680 2408.2719 + 275 -154.1072836373 0.133E-03 0.3528402671 0.0138204429 2422.5308 + 277 -154.1072800900 0.132E-03 0.3528227843 0.0138196791 2430.7095 + 288 -154.1072795164 0.127E-03 0.3528494150 0.0138185971 2433.0692 + 289 -154.1072876765 0.127E-03 0.3528912876 0.0138202166 2444.2907 + 292 -154.1072743484 0.127E-03 0.3528332650 0.0138172196 2474.5131 +========== ================= =========== =============== =============== ================= + n_d = 5758912 + Using pt2-matching weight in selection + # PT2 weight 0.8203965 1.218923 + # Total weight 0.8203965 1.302514 + +.. >>>>> [ RES MEM : 12.887486 GB ] [ VIRT MEM : 15.823341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9662.576379 s ] [ CPU TIME: 672505.678652 s ] <<<<< .. + +* Number of generators 4030140 + +.. >>>>> [ RES MEM : 12.887486 GB ] [ VIRT MEM : 15.823341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9662.585243 s ] [ CPU TIME: 672505.687440 s ] <<<<< .. + +* Number of selectors 4030140 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7884916 1.268244 + # Total weight 0.7884916 1.355218 +* Correlation ratio 0.8911270981583183 + +Summary at N_det = 4072166 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19135553 -154.03904850 +# Excit. (au) 0.00000000 0.15230703 +# Excit. (eV) 0.00000000 4.14448691 +# PT2 -0.06563240 0.00011400 -0.06823156 0.00012436 +# rPT2 -0.06478352 0.00011252 -0.06730159 0.00012266 +# +# E+PT2 -154.25698793 0.00011400 -154.10728006 0.00012436 +# E+rPT2 -154.25613905 0.00011252 -154.10635008 0.00012266 +# Excit. (au) 0.00000000 0.00016122 0.14970787 0.00016870 +# Excit. (eV) 0.00000000 0.00438693 4.07376019 0.00459056 +# ============ ============================= ============================= + + N_det = 4072166 + N_states = 2 + N_sop = 220368 + + * State 1 + < S^2 > = 4.863666464906824E-012 + E = -154.191355525762 + Variance = 0.343260631190980 + PT norm = 0.114469798648500 + PT2 = -6.563240375696434E-002 + rPT2 = -6.478352355808877E-002 + E+PT2 = -154.256987929519 +/- 1.139974009979723E-004 + E+rPT2 = -154.256139049320 +/- 1.125229747863590E-004 + + * State 2 + < S^2 > = 2.859317699398992E-010 + E = -154.039048499155 + Variance = 0.352877593354829 + PT norm = 0.117550183201067 + PT2 = -6.823156171250640E-002 + rPT2 = -6.730158533931384E-002 + E+PT2 = -154.107280060868 +/- 1.243553866961112E-004 + E+rPT2 = -154.106350084495 +/- 1.226604588855199E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152307026606536 4.14448691224870 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149707868650994 4.07376019418704 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.149788964825291 4.07596693435192 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.768122036201 + Vee = 148.670124646319 + Vecp = 0.000000000000000E+000 + T = 154.068070084080 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.107166860368 + Vee = 148.137573599740 + Vecp = 0.000000000000000E+000 + T = 154.091972981432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0701 -154.26234437 + -0.0770 -154.26350565 + -0.0869 -154.26343966 + -0.1032 -154.26372954 + -0.1284 -154.26352140 + -0.1607 -154.26383443 + -0.2076 -154.26416352 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0732 -154.11511580 0.14722857 4.00629509 + -0.0799 -154.11600951 0.14749613 4.01357576 + -0.0885 -154.11634565 0.14709401 4.00263347 + -0.1016 -154.11714583 0.14658371 3.98874747 + -0.1248 -154.11699193 0.14652947 3.98727148 + -0.1717 -154.11582911 0.14800532 4.02743137 + -0.2397 -154.11505289 0.14911063 4.05750839 + =========== =================== =================== =================== + +* Number of unique beta determinants 847777 +* Number of unique alpha determinants 847777 + +.. >>>>> [ RES MEM : 11.565464 GB ] [ VIRT MEM : 16.034962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10109.391481 s ] [ CPU TIME: 703434.623932 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 9810318 +* Number of threads for diagonalization 72 +* Memory(Gb) 15.51506597548723 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1906545225 0.000345 0.166E-02 -154.0386775032 0.000238 0.169E-02 + 2 -154.1970824084 0.000017 0.172E-03 -154.0452772838 0.000017 0.189E-03 + 3 -154.1972686518 0.000003 0.231E-04 -154.0454677403 0.000003 0.273E-04 + 4 -154.1972999905 0.000001 0.197E-05 -154.0455021988 0.000001 0.256E-05 + 5 -154.1973046088 0.000000 0.380E-06 -154.0455072893 0.000000 0.926E-06 + 6 -154.1973055412 0.000000 0.728E-07 -154.0455088793 0.000000 0.220E-06 + 7 -154.1973057327 0.000000 0.143E-07 -154.0455094261 0.000000 0.499E-07 + 8 -154.1973057705 0.000000 0.264E-08 -154.0455095548 0.000000 0.115E-07 + 9 -154.1973057777 0.000000 0.496E-09 -154.0455095832 0.000000 0.299E-08 + 10 -154.1973057790 0.000000 0.945E-10 -154.0455095905 0.000000 0.844E-09 + 11 -154.1973057792 0.000000 0.196E-10 -154.0455095925 0.000000 0.239E-09 + 12 -154.1973057793 0.000000 0.398E-11 -154.0455095930 0.000000 0.625E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.315632 GB ] [ VIRT MEM : 27.660172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15404.377134 s ] [ CPU TIME: 1069740.776449 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.936554 GB ] [ VIRT MEM : 16.403320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15405.520330 s ] [ CPU TIME: 1069748.046962 s ] <<<<< .. + +* Energy of state 1 -154.1973057792956 +* S^2 of state 1 0.4502689390306485E-11 +* Energy of state 2 -154.0455095929943 +* S^2 of state 2 0.1683262973260156E-09 +* Saved determinants 9810318 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7884916 1.268244 + # Total weight 0.7884916 1.355894 + +.. >>>>> [ RES MEM : 11.326653 GB ] [ VIRT MEM : 15.794891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15558.024605 s ] [ CPU TIME: 1071408.489721 s ] <<<<< .. + +* Number of generators 9701205 + +.. >>>>> [ RES MEM : 11.326653 GB ] [ VIRT MEM : 15.794891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15558.046731 s ] [ CPU TIME: 1071410.079383 s ] <<<<< .. + +* Number of selectors 9701205 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1973057792956 +* PT2 Energy denominator -154.0455095929943 + +.. >>>>> [ RES MEM : 14.745159 GB ] [ VIRT MEM : 19.225903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15566.797966 s ] [ CPU TIME: 1071737.378840 s ] <<<<< .. + +* Number of generators 9551729 + +.. >>>>> [ RES MEM : 14.745159 GB ] [ VIRT MEM : 19.225903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15566.818576 s ] [ CPU TIME: 1071737.399345 s ] <<<<< .. + +* Number of selectors 9551729 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9811009 +* Number of fragmented tasks 6780 +* Number of threads for PT2 72 +* Memory (Gb) 29.90054832335561 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2594950002 0.915E-03 0.3305697746 0.0121978920 763.7158 + 4 -154.2575140117 0.200E-02 0.3189537810 0.0118482731 815.3706 + 5 -154.2581267523 0.165E-02 0.3225585145 0.0119588538 920.3050 + 6 -154.2573377337 0.157E-02 0.3185287783 0.0117971161 1031.9424 + 7 -154.2574753736 0.133E-02 0.3191907338 0.0118275477 1073.1952 + 8 -154.2573122903 0.116E-02 0.3179726677 0.0118113873 1203.9823 + 9 -154.2570533588 0.973E-03 0.3166780371 0.0117590071 1286.2864 + 10 -154.2567886820 0.957E-03 0.3152878867 0.0117069515 1295.8038 + 12 -154.2568543689 0.809E-03 0.3156022808 0.0117201663 1367.4764 + 13 -154.2571932094 0.764E-03 0.3174541691 0.0117838676 1391.9806 + 14 -154.2574997782 0.772E-03 0.3193702911 0.0118338410 1442.7053 + 17 -154.2577850220 0.735E-03 0.3207574880 0.0118949729 1541.4973 + 19 -154.2579879325 0.659E-03 0.3218761186 0.0119337418 1607.6793 + 20 -154.2580089662 0.603E-03 0.3223055143 0.0119289147 1660.5744 + 22 -154.2579972407 0.551E-03 0.3224449947 0.0119205741 1688.5356 + 24 -154.2581336531 0.519E-03 0.3231669078 0.0119475790 1731.3145 + 25 -154.2581123562 0.498E-03 0.3230995541 0.0119428811 1744.6542 + 27 -154.2581902768 0.468E-03 0.3237850244 0.0119497505 1810.1153 + 28 -154.2582972361 0.463E-03 0.3243877687 0.0119690202 1841.9573 + 29 -154.2580921044 0.490E-03 0.3232347066 0.0119312587 1886.7123 + 30 -154.2580740618 0.473E-03 0.3230437352 0.0119304901 1961.9587 + 32 -154.2579718504 0.427E-03 0.3227360619 0.0119041549 1997.2933 + 33 -154.2579929126 0.423E-03 0.3229193181 0.0119052093 2091.5865 + 39 -154.2579840678 0.389E-03 0.3228620464 0.0119023097 2155.8088 + 41 -154.2579753630 0.367E-03 0.3228607753 0.0118986722 2163.6926 + 42 -154.2580704892 0.371E-03 0.3233442041 0.0119178458 2241.5084 + 45 -154.2578112631 0.379E-03 0.3218748326 0.0118702437 2265.7273 + 46 -154.2578272600 0.366E-03 0.3219184121 0.0118744944 2276.2165 + 47 -154.2577295817 0.371E-03 0.3213314951 0.0118576836 2290.0922 + 50 -154.2576817946 0.366E-03 0.3209857473 0.0118517411 2381.4359 + 56 -154.2577292094 0.330E-03 0.3212533532 0.0118599177 2398.9482 + 60 -154.2576377144 0.309E-03 0.3206762579 0.0118453308 2415.8833 + 67 -154.2576652584 0.290E-03 0.3209211230 0.0118477874 2437.6848 + 69 -154.2576304367 0.282E-03 0.3207744802 0.0118401814 2448.9676 + 71 -154.2576712697 0.276E-03 0.3210893588 0.0118455249 2485.4656 + 73 -154.2576735732 0.269E-03 0.3210705490 0.0118466261 2491.2654 + 74 -154.2576607736 0.266E-03 0.3210187100 0.0118439726 2527.2041 + 75 -154.2576860724 0.263E-03 0.3211567315 0.0118484766 2536.4152 + 77 -154.2577007865 0.255E-03 0.3212448683 0.0118507146 2563.3041 + 80 -154.2576547290 0.248E-03 0.3210030075 0.0118414906 2564.8370 + 81 -154.2576597050 0.241E-03 0.3211384961 0.0118390409 2577.2618 + 84 -154.2576125246 0.237E-03 0.3209018670 0.0118294693 2619.8233 + 85 -154.2576067518 0.234E-03 0.3208251467 0.0118298956 2627.2785 + 87 -154.2576456028 0.230E-03 0.3210454357 0.0118371178 2639.7198 + 92 -154.2575894262 0.222E-03 0.3207969112 0.0118253700 2687.1335 + 93 -154.2575864756 0.220E-03 0.3207354326 0.0118265528 2724.1898 + 95 -154.2575947849 0.216E-03 0.3207274808 0.0118299822 2741.1079 + 96 -154.2575933561 0.214E-03 0.3207251777 0.0118293310 2746.1198 + 101 -154.2576059648 0.201E-03 0.3208887612 0.0118286173 2782.3495 + 103 -154.2576383666 0.200E-03 0.3210546864 0.0118349227 2814.0803 + 109 -154.2575950740 0.191E-03 0.3208347008 0.0118258054 2849.2702 + 113 -154.2576102304 0.190E-03 0.3209417537 0.0118279278 2894.3310 + 120 -154.2576566510 0.184E-03 0.3212282223 0.0118357995 2899.8264 + 124 -154.2575955285 0.181E-03 0.3208750724 0.0118249606 2945.4463 + 125 -154.2575966652 0.179E-03 0.3208757004 0.0118251463 2946.6953 + 126 -154.2575665865 0.180E-03 0.3206812331 0.0118202801 2992.3318 + 129 -154.2575450941 0.177E-03 0.3205522673 0.0118167279 2997.4349 + 132 -154.2575771330 0.174E-03 0.3207342759 0.0118221411 3023.0523 + 137 -154.2576669022 0.174E-03 0.3211627661 0.0118410455 3072.2774 + 139 -154.2576445002 0.171E-03 0.3209719162 0.0118389998 3094.1998 + 143 -154.2576793164 0.170E-03 0.3212052713 0.0118443505 3110.4634 + 145 -154.2576765585 0.168E-03 0.3211905304 0.0118437159 3117.1463 + 148 -154.2577074222 0.166E-03 0.3213520067 0.0118498978 3132.7986 + 149 -154.2576950653 0.166E-03 0.3212896550 0.0118473328 3141.4130 + 153 -154.2577337777 0.162E-03 0.3214598090 0.0118558896 3190.8412 + 154 -154.2577323163 0.161E-03 0.3214498380 0.0118557695 3201.0642 + 155 -154.2577098660 0.162E-03 0.3213142261 0.0118519135 3208.5928 + 156 -154.2577111791 0.161E-03 0.3213101638 0.0118523811 3220.3185 + 159 -154.2577616478 0.162E-03 0.3215661370 0.0118625132 3258.0828 + 168 -154.2577942284 0.160E-03 0.3217572669 0.0118683506 3277.3679 + 169 -154.2577925118 0.159E-03 0.3217680299 0.0118673885 3280.0534 + 170 -154.2577911471 0.158E-03 0.3217625327 0.0118673059 3282.5574 + 172 -154.2578060500 0.155E-03 0.3218489030 0.0118699831 3288.5052 + 173 -154.2577890108 0.156E-03 0.3217480967 0.0118670373 3303.3877 + 174 -154.2577803788 0.155E-03 0.3216930990 0.0118656375 3307.2237 + 175 -154.2577929513 0.154E-03 0.3217615784 0.0118679350 3326.1853 + 177 -154.2577738597 0.153E-03 0.3216553056 0.0118643052 3355.7215 + 181 -154.2577455650 0.151E-03 0.3214635451 0.0118599324 3384.4108 + 186 -154.2577342604 0.150E-03 0.3213777516 0.0118584604 3393.9413 + 187 -154.2577230899 0.150E-03 0.3213078595 0.0118566665 3416.2453 + 193 -154.2577138535 0.148E-03 0.3212383608 0.0118562506 3420.7085 + 194 -154.2577197278 0.147E-03 0.3212660549 0.0118576171 3437.9246 + 195 -154.2577174614 0.146E-03 0.3212385902 0.0118576974 3447.3545 + 197 -154.2577242715 0.145E-03 0.3212791486 0.0118588426 3491.2517 + 201 -154.2577468648 0.145E-03 0.3214186199 0.0118624935 3494.0622 + 207 -154.2577149196 0.144E-03 0.3212236507 0.0118573310 3496.0634 + 209 -154.2577057766 0.143E-03 0.3211625407 0.0118559712 3507.6033 + 213 -154.2577177989 0.140E-03 0.3212323829 0.0118579987 3510.9074 + 214 -154.2577404373 0.141E-03 0.3213518798 0.0118623642 3533.5886 + 215 -154.2577604727 0.142E-03 0.3214615872 0.0118661125 3568.0943 + 216 -154.2577514270 0.142E-03 0.3214232880 0.0118640605 3601.9113 + 220 -154.2577690399 0.139E-03 0.3215336114 0.0118669834 3613.2737 + 224 -154.2577519231 0.139E-03 0.3214247256 0.0118642422 3632.1131 + 234 -154.2577499179 0.134E-03 0.3214857615 0.0118616352 3659.8902 + 235 -154.2577485831 0.133E-03 0.3214794506 0.0118613098 3680.1523 + 241 -154.2577647474 0.133E-03 0.3215473812 0.0118649767 3681.5945 + 242 -154.2577580370 0.133E-03 0.3215091133 0.0118637609 3691.3112 + 244 -154.2577628241 0.130E-03 0.3215222859 0.0118650493 3697.8954 + 250 -154.2577720390 0.128E-03 0.3215243187 0.0118683148 3699.9923 + 251 -154.2577827997 0.128E-03 0.3215977268 0.0118698083 3741.6554 + 253 -154.2577984267 0.128E-03 0.3216738819 0.0118731620 3747.0253 + 255 -154.2577960323 0.127E-03 0.3216778803 0.0118722270 3755.7553 + 258 -154.2577851376 0.126E-03 0.3216096915 0.0118704450 3794.3344 + 266 -154.2577608138 0.122E-03 0.3214634838 0.0118663325 3798.4899 + 271 -154.2577482753 0.122E-03 0.3213758053 0.0118645335 3809.0343 + 272 -154.2577450871 0.121E-03 0.3213668748 0.0118636238 3818.2823 + 275 -154.2577516365 0.120E-03 0.3214011242 0.0118651031 3851.3616 + 276 -154.2577462472 0.120E-03 0.3213774383 0.0118639505 3881.4550 + 287 -154.2577807232 0.117E-03 0.3215584089 0.0118705416 3894.2983 + 294 -154.2577581172 0.116E-03 0.3214458058 0.0118659197 3912.1714 + 300 -154.2577924645 0.115E-03 0.3216399686 0.0118723439 3930.2718 + 307 -154.2578025008 0.114E-03 0.3216909131 0.0118743122 3972.5498 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 16.643501 GB ] [ VIRT MEM : 20.327297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19575.424692 s ] [ CPU TIME: 1354178.434876 s ] <<<<< .. + +* Number of generators 9594884 + +.. >>>>> [ RES MEM : 16.643501 GB ] [ VIRT MEM : 20.327297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19575.445268 s ] [ CPU TIME: 1354178.455345 s ] <<<<< .. + +* Number of selectors 9594884 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9915675 +* Number of fragmented tasks 8717 +* Number of threads for PT2 72 +* Memory (Gb) 29.90268167361617 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1097685466 0.543E-03 0.3366460570 0.0128373273 776.6722 + 4 -154.1091188001 0.886E-03 0.3332545114 0.0127049874 969.2593 + 5 -154.1081966729 0.122E-02 0.3283371740 0.0125265662 1055.0212 + 6 -154.1078883319 0.103E-02 0.3266040652 0.0124748596 1142.1968 + 7 -154.1073969750 0.100E-02 0.3243653642 0.0123653323 1251.2383 + 8 -154.1067908093 0.104E-02 0.3218292743 0.0122253796 1356.9388 + 9 -154.1062979664 0.106E-02 0.3193235795 0.0121251173 1414.3803 + 10 -154.1061015917 0.965E-03 0.3183254842 0.0120861298 1456.4743 + 12 -154.1063473383 0.955E-03 0.3198607174 0.0121196364 1582.3105 + 14 -154.1070223902 0.940E-03 0.3235423588 0.0122455219 1650.9222 + 15 -154.1070874202 0.876E-03 0.3239925295 0.0122554271 1685.2962 + 17 -154.1066431188 0.890E-03 0.3217693376 0.0121641338 1717.2744 + 18 -154.1067518896 0.782E-03 0.3227310079 0.0121727865 1768.5562 + 19 -154.1066341346 0.749E-03 0.3221925503 0.0121479657 1845.5162 + 20 -154.1067218169 0.716E-03 0.3224587837 0.0121710999 1960.3642 + 24 -154.1069558972 0.598E-03 0.3240054523 0.0122103947 2017.3502 + 27 -154.1073587044 0.582E-03 0.3259547444 0.0122931790 2246.0062 + 29 -154.1075239720 0.554E-03 0.3269479459 0.0123174960 2253.8122 + 30 -154.1075432531 0.531E-03 0.3271992656 0.0123144135 2379.2739 + 33 -154.1074116995 0.509E-03 0.3264016709 0.0122939345 2414.4923 + 34 -154.1074402714 0.493E-03 0.3266486151 0.0122964778 2455.8051 + 35 -154.1074565479 0.479E-03 0.3266706316 0.0123003916 2538.0075 + 40 -154.1077978002 0.481E-03 0.3283266477 0.0123689753 2575.7032 + 41 -154.1077856153 0.469E-03 0.3282872847 0.0123657685 2624.5543 + 42 -154.1076915158 0.467E-03 0.3277261723 0.0123505291 2672.1174 + 43 -154.1075840391 0.454E-03 0.3270533763 0.0123332484 2689.4530 + 45 -154.1074660699 0.425E-03 0.3265127310 0.0123069825 2693.0430 + 47 -154.1074354555 0.408E-03 0.3264677518 0.0122985654 2723.5583 + 48 -154.1075457028 0.403E-03 0.3270569654 0.0123191441 2829.4963 + 53 -154.1074403022 0.375E-03 0.3263156413 0.0123063713 2851.5112 + 54 -154.1074909995 0.371E-03 0.3265283589 0.0123176985 2890.6248 + 58 -154.1072717985 0.349E-03 0.3252726148 0.0122793750 2947.7714 + 63 -154.1075906019 0.354E-03 0.3269522575 0.0123399873 2966.6760 + 67 -154.1076507987 0.338E-03 0.3272403887 0.0123522648 2975.2648 + 68 -154.1076738212 0.328E-03 0.3273382807 0.0123573039 2982.3235 + 71 -154.1076976635 0.321E-03 0.3273947389 0.0123641412 3027.7412 + 73 -154.1077413849 0.316E-03 0.3276372222 0.0123720886 3037.7523 + 75 -154.1077002822 0.308E-03 0.3273756716 0.0123658500 3052.3889 + 76 -154.1076892581 0.305E-03 0.3272824798 0.0123652790 3102.3685 + 77 -154.1076988389 0.301E-03 0.3272733192 0.0123689329 3117.6202 + 80 -154.1076743246 0.292E-03 0.3270819984 0.0123673891 3176.7613 + 84 -154.1077770692 0.286E-03 0.3275213227 0.0123902062 3201.1022 + 85 -154.1077389491 0.285E-03 0.3273154217 0.0123828101 3204.7983 + 86 -154.1077460323 0.282E-03 0.3273394202 0.0123843888 3211.6431 + 87 -154.1077743560 0.280E-03 0.3275437553 0.0123878787 3228.0692 + 89 -154.1078094313 0.275E-03 0.3276912015 0.0123955479 3238.5096 + 90 -154.1078068615 0.270E-03 0.3276721159 0.0123949797 3267.8692 + 92 -154.1078008162 0.265E-03 0.3276225141 0.0123949805 3273.9612 + 93 -154.1078182053 0.263E-03 0.3277194647 0.0123982342 3294.0543 + 96 -154.1078516758 0.253E-03 0.3279034900 0.0124042609 3357.8432 + 98 -154.1078621872 0.249E-03 0.3279470681 0.0124065223 3381.8920 + 105 -154.1079304708 0.236E-03 0.3283508637 0.0124179008 3387.4407 + 109 -154.1078657092 0.236E-03 0.3280627461 0.0124042120 3393.8139 + 110 -154.1078986108 0.236E-03 0.3282354883 0.0124109918 3408.5142 + 111 -154.1078717574 0.236E-03 0.3281010701 0.0124057928 3437.1942 + 113 -154.1078363220 0.234E-03 0.3279528278 0.0123970416 3473.2224 + 117 -154.1078225313 0.231E-03 0.3278573552 0.0123952400 3500.5185 + 120 -154.1078362341 0.227E-03 0.3279378481 0.0123982825 3504.3723 + 122 -154.1078250682 0.223E-03 0.3278978363 0.0123961974 3519.9682 + 123 -154.1078565974 0.223E-03 0.3280664479 0.0124021335 3533.5104 + 124 -154.1078403819 0.222E-03 0.3279648548 0.0123994984 3546.2644 + 125 -154.1078374601 0.220E-03 0.3279386399 0.0123991137 3606.2436 + 126 -154.1078601474 0.218E-03 0.3280572184 0.0124034752 3607.8804 + 127 -154.1078774636 0.217E-03 0.3281448278 0.0124069593 3610.1902 + 128 -154.1078636174 0.215E-03 0.3280843078 0.0124038766 3633.1723 + 129 -154.1078544015 0.214E-03 0.3280226651 0.0124022236 3646.5212 + 134 -154.1077738663 0.215E-03 0.3275643737 0.0123873151 3653.4638 + 136 -154.1077647669 0.210E-03 0.3275491518 0.0123839128 3679.1682 + 138 -154.1077659016 0.207E-03 0.3275845761 0.0123832067 3743.3703 + 143 -154.1077344552 0.202E-03 0.3274633330 0.0123753973 3768.6962 + 145 -154.1077167205 0.200E-03 0.3273453544 0.0123727549 3771.9792 + 147 -154.1077364179 0.201E-03 0.3274623089 0.0123760666 3787.9092 + 148 -154.1077413991 0.200E-03 0.3275115921 0.0123762654 3815.8975 + 152 -154.1077773985 0.195E-03 0.3277074202 0.0123837409 3827.5514 + 153 -154.1077907165 0.194E-03 0.3277904036 0.0123858217 3853.1387 + 155 -154.1077986850 0.192E-03 0.3278570129 0.0123866656 3874.2964 + 156 -154.1078241366 0.193E-03 0.3280050703 0.0123910105 3890.6813 + 157 -154.1078223080 0.191E-03 0.3279947268 0.0123908561 3916.3332 + 159 -154.1078144504 0.189E-03 0.3279677469 0.0123887368 3918.6522 + 163 -154.1078281661 0.183E-03 0.3279957093 0.0123926757 3980.3927 + 169 -154.1078634285 0.179E-03 0.3281611170 0.0124004477 4004.7808 + 171 -154.1078715329 0.178E-03 0.3281658601 0.0124033021 4030.0519 + 175 -154.1078781004 0.175E-03 0.3282537270 0.0124026745 4040.4683 + 176 -154.1078891812 0.175E-03 0.3283253838 0.0124042625 4063.3742 + 180 -154.1078914147 0.171E-03 0.3283555188 0.0124043788 4081.7042 + 181 -154.1078967353 0.170E-03 0.3283822984 0.0124053261 4091.0205 + 185 -154.1079113292 0.167E-03 0.3284154485 0.0124094189 4101.3982 + 186 -154.1078898207 0.167E-03 0.3283126372 0.0124049171 4131.5090 + 189 -154.1079015419 0.164E-03 0.3284123737 0.0124059762 4160.4583 + 191 -154.1079154366 0.163E-03 0.3284826594 0.0124089317 4163.2832 + 193 -154.1079224084 0.163E-03 0.3284998643 0.0124108923 4187.8116 + 194 -154.1079280966 0.162E-03 0.3285303688 0.0124119302 4193.9304 + 197 -154.1079034886 0.160E-03 0.3284096158 0.0124068437 4210.9315 + 198 -154.1079088886 0.160E-03 0.3284453144 0.0124076693 4230.1560 + 201 -154.1079169792 0.157E-03 0.3285045744 0.0124085474 4237.5726 + 204 -154.1079530697 0.157E-03 0.3286433835 0.0124170011 4240.3477 + 205 -154.1079405534 0.157E-03 0.3285850097 0.0124144004 4242.9495 + 208 -154.1079204316 0.156E-03 0.3284569995 0.0124112947 4248.6463 + 210 -154.1079280068 0.154E-03 0.3285225558 0.0124119577 4275.8202 + 213 -154.1079134333 0.153E-03 0.3284421013 0.0124091369 4328.4603 + 214 -154.1079289877 0.154E-03 0.3285237912 0.0124120678 4331.5022 + 218 -154.1079484478 0.153E-03 0.3286333040 0.0124156371 4345.1279 + 221 -154.1079921476 0.153E-03 0.3288739934 0.0124236218 4362.0372 + 222 -154.1080111969 0.154E-03 0.3289760800 0.0124273307 4379.2583 + 227 -154.1079845568 0.152E-03 0.3288266956 0.0124224156 4402.3703 + 228 -154.1079824209 0.151E-03 0.3288140157 0.0124220053 4409.6615 + 232 -154.1080368482 0.152E-03 0.3290770820 0.0124331912 4430.7633 + 234 -154.1080422696 0.151E-03 0.3290726051 0.0124352861 4448.1407 + 239 -154.1080285681 0.148E-03 0.3289894259 0.0124329518 4453.1314 + 242 -154.1080410749 0.147E-03 0.3290455344 0.0124357056 4456.4378 + 244 -154.1080328154 0.146E-03 0.3290146803 0.0124336950 4470.1125 + 245 -154.1080528513 0.147E-03 0.3291342302 0.0124371145 4482.5052 + 251 -154.1080784414 0.147E-03 0.3292968261 0.0124411463 4499.1852 + 253 -154.1080672353 0.146E-03 0.3292546961 0.0124384331 4501.9914 + 254 -154.1080748527 0.146E-03 0.3292857941 0.0124401055 4519.1312 + 255 -154.1080759736 0.145E-03 0.3292972494 0.0124401831 4530.8372 + 257 -154.1080295225 0.144E-03 0.3290452213 0.0124313321 4607.5937 + 268 -154.1080477182 0.140E-03 0.3291127742 0.0124359288 4634.6222 + 269 -154.1080362172 0.140E-03 0.3290553915 0.0124336334 4647.7424 + 275 -154.1080884444 0.139E-03 0.3292928448 0.0124451135 4658.8517 + 276 -154.1080819160 0.138E-03 0.3292393870 0.0124445220 4660.2492 + 277 -154.1080689606 0.139E-03 0.3291761275 0.0124418503 4673.5817 + 280 -154.1080645486 0.137E-03 0.3291485494 0.0124411695 4681.8692 + 282 -154.1080685440 0.137E-03 0.3291557123 0.0124422961 4752.3021 + 290 -154.1080647202 0.134E-03 0.3291498010 0.0124414394 4762.4282 + 297 -154.1080714274 0.132E-03 0.3291950365 0.0124426378 4794.1979 + 306 -154.1080913755 0.128E-03 0.3292939134 0.0124467444 4828.3672 + 310 -154.1081087069 0.129E-03 0.3293647418 0.0124507909 4848.2373 + 312 -154.1080965270 0.128E-03 0.3293052906 0.0124483127 4853.2395 + 314 -154.1081178205 0.129E-03 0.3294028049 0.0124528389 4882.6753 + 317 -154.1081266349 0.128E-03 0.3294585006 0.0124542522 4903.4703 + 324 -154.1081458831 0.126E-03 0.3295732064 0.0124576195 4927.5602 + 329 -154.1081389222 0.124E-03 0.3295301495 0.0124564708 4944.2430 + 330 -154.1081452980 0.124E-03 0.3295596511 0.0124577547 4972.8549 + 347 -154.1081671568 0.121E-03 0.3296839625 0.0124616398 4993.5991 + 356 -154.1081576711 0.119E-03 0.3296612445 0.0124589255 5008.3338 + 359 -154.1081551925 0.118E-03 0.3296589355 0.0124581618 5015.1120 + 360 -154.1081526062 0.118E-03 0.3296361435 0.0124579067 5040.6723 +========== ================= =========== =============== =============== ================= + n_d = 13873884 + Using pt2-matching weight in selection + # PT2 weight 0.7884916 1.268244 + # Total weight 0.7884916 1.355894 + +.. >>>>> [ RES MEM : 15.505341 GB ] [ VIRT MEM : 18.336842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24661.615895 s ] [ CPU TIME: 1713011.361729 s ] <<<<< .. + +* Number of generators 9701205 + +.. >>>>> [ RES MEM : 15.505341 GB ] [ VIRT MEM : 18.336842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24661.636875 s ] [ CPU TIME: 1713011.382603 s ] <<<<< .. + +* Number of selectors 9701205 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7943177 1.258942 + # Total weight 0.7943177 1.345949 +* Correlation ratio 0.8996970585676923 + +Summary at N_det = 9810318 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19730578 -154.04550959 +# Excit. (au) 0.00000000 0.15179619 +# Excit. (eV) 0.00000000 4.13058623 +# PT2 -0.06048863 0.00011295 -0.06261912 0.00011528 +# rPT2 -0.05977892 0.00011162 -0.06184895 0.00011387 +# +# E+PT2 -154.25779441 0.00011295 -154.10812871 0.00011528 +# E+rPT2 -154.25708470 0.00011162 -154.10735854 0.00011387 +# Excit. (au) 0.00000000 0.00015973 0.14966570 0.00016139 +# Excit. (eV) 0.00000000 0.00434647 4.07261270 0.00439169 +# ============ ============================= ============================= + + N_det = 9810318 + N_states = 2 + N_sop = 421070 + + * State 1 + < S^2 > = 4.502689390306485E-012 + E = -154.197305779296 + Variance = 0.321661785542627 + PT norm = 0.108960001945410 + PT2 = -6.048863462591537E-002 + rPT2 = -5.977892240009402E-002 + E+PT2 = -154.257794413921 +/- 1.129459618673912E-004 + E+rPT2 = -154.257084701696 +/- 1.116207686225746E-004 + + * State 2 + < S^2 > = 1.683262973260156E-010 + E = -154.045509592994 + Variance = 0.329533043301236 + PT norm = 0.111590757074459 + PT2 = -6.261912194772463E-002 + rPT2 = -6.184894810303225E-002 + E+PT2 = -154.108128714942 +/- 1.152842835610474E-004 + E+rPT2 = -154.107358541097 +/- 1.138663630099266E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151796186301226 4.13058623408055 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149665698979417 4.07261269852752 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.149726160598277 4.07425794361990 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.766820184911 + Vee = 148.652765396648 + Vecp = 0.000000000000000E+000 + T = 154.078177228927 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.121262342391 + Vee = 148.130524443040 + Vecp = 0.000000000000000E+000 + T = 154.106656526316 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0648 -154.26838032 + -0.0701 -154.26540868 + -0.0770 -154.26476411 + -0.0869 -154.26418191 + -0.1032 -154.26409477 + -0.1284 -154.26377560 + -0.1607 -154.26396592 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0673 -154.11879741 0.14958292 4.07036009 + -0.0732 -154.11697236 0.14843632 4.03915955 + -0.0799 -154.11674415 0.14801996 4.02782987 + -0.0885 -154.11669975 0.14748216 4.01319548 + -0.1016 -154.11717143 0.14692334 3.99798916 + -0.1248 -154.11703466 0.14674093 3.99302578 + -0.1717 -154.11600218 0.14796374 4.02630009 + =========== =================== =================== =================== + +* Number of unique beta determinants 1582866 +* Number of unique alpha determinants 1582866 + +.. >>>>> [ RES MEM : 18.373165 GB ] [ VIRT MEM : 24.075062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27196.739512 s ] [ CPU TIME: 1889155.556849 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 23574021 +* Number of threads for diagonalization 72 +* Memory(Gb) 35.94010194763541 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1958900543 0.000635 0.239E-02 -154.0438944466 0.000456 0.277E-02 + 2 -154.2050192812 0.000051 0.314E-03 -154.0540423210 0.000035 0.363E-03 + 3 -154.2053746837 0.000010 0.389E-04 -154.0544867938 0.000007 0.506E-04 + 4 -154.2054322171 0.000002 0.316E-05 -154.0545572168 0.000001 0.727E-05 + 5 -154.2054400392 0.000000 0.760E-06 -154.0545699245 0.000000 0.203E-05 + 6 -154.2054416853 0.000000 0.145E-06 -154.0545738558 0.000000 0.520E-06 + 7 -154.2054420953 0.000000 0.336E-07 -154.0545751032 0.000000 0.131E-06 + 8 -154.2054421867 0.000000 0.815E-08 -154.0545754222 0.000000 0.309E-07 + 9 -154.2054422075 0.000000 0.217E-08 -154.0545755010 0.000000 0.889E-08 + 10 -154.2054422126 0.000000 0.541E-09 -154.0545755219 0.000000 0.228E-08 + 11 -154.2054422139 0.000000 0.128E-09 -154.0545755275 0.000000 0.676E-09 + 12 -154.2054422142 0.000000 0.293E-10 -154.0545755291 0.000000 0.206E-09 + 13 -154.2054422143 0.000000 0.631E-11 -154.0545755296 0.000000 0.606E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.345955 GB ] [ VIRT MEM : 51.113148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60086.474071 s ] [ CPU TIME: 4164718.562832 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.175716 GB ] [ VIRT MEM : 23.888031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60089.306612 s ] [ CPU TIME: 4164727.270409 s ] <<<<< .. + +* Energy of state 1 -154.2054422143242 +* S^2 of state 1 0.2944212893607630E-11 +* Energy of state 2 -154.0545755296091 +* S^2 of state 2 0.2443511851671421E-09 +* Saved determinants 23574021 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7943177 1.258942 + # Total weight 0.7943177 1.346861 + +.. >>>>> [ RES MEM : 18.164776 GB ] [ VIRT MEM : 22.425617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60456.023098 s ] [ CPU TIME: 4168498.244566 s ] <<<<< .. + +* Number of generators 23336079 + +.. >>>>> [ RES MEM : 18.164776 GB ] [ VIRT MEM : 22.425617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60456.085042 s ] [ CPU TIME: 4168502.591772 s ] <<<<< .. + +* Number of selectors 23336079 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2054422143242 +* PT2 Energy denominator -154.0545755296091 + +.. >>>>> [ RES MEM : 26.039295 GB ] [ VIRT MEM : 30.313641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60478.255322 s ] [ CPU TIME: 4169332.688054 s ] <<<<< .. + +* Number of generators 22969627 + +.. >>>>> [ RES MEM : 26.039295 GB ] [ VIRT MEM : 30.313641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60478.302877 s ] [ CPU TIME: 4169332.735439 s ] <<<<< .. + +* Number of selectors 22969627 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 23232579 +* Number of fragmented tasks 6984 +* Number of threads for PT2 72 +* Memory (Gb) 33.46434038240463 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2597931404 0.213E-02 0.2957393106 0.0103974926 1285.0860 + 4 -154.2597443050 0.151E-02 0.2963709390 0.0103609342 1455.1590 + 5 -154.2592993405 0.123E-02 0.2946237084 0.0102619455 1688.4611 + 6 -154.2600991588 0.145E-02 0.2989663403 0.0104099764 1909.5711 + 7 -154.2604983610 0.128E-02 0.3014588682 0.0104789551 2006.3975 + 8 -154.2598566736 0.140E-02 0.2975626814 0.0103736460 2301.2831 + 9 -154.2597029452 0.126E-02 0.2969338346 0.0103398470 2421.7761 + 10 -154.2597449415 0.106E-02 0.2970679621 0.0103511739 2548.8466 + 12 -154.2602542113 0.101E-02 0.2995765079 0.0104583126 2643.9562 + 14 -154.2600414680 0.846E-03 0.2988529221 0.0104043672 2922.8252 + 18 -154.2599315010 0.639E-03 0.2986776824 0.0103681518 2964.6743 + 19 -154.2597001121 0.648E-03 0.2972914366 0.0103294003 3074.4466 + 20 -154.2596202440 0.598E-03 0.2969273436 0.0103133774 3240.4155 + 23 -154.2600894168 0.567E-03 0.2993626743 0.0104055407 3288.4450 + 24 -154.2601042476 0.543E-03 0.2992847343 0.0104127098 3388.9599 + 27 -154.2601040494 0.506E-03 0.2991309349 0.0104179065 3616.1600 + 29 -154.2600668230 0.511E-03 0.2988740773 0.0104131031 3746.3548 + 30 -154.2599770095 0.501E-03 0.2983268515 0.0103982356 3825.5999 + 31 -154.2600313424 0.476E-03 0.2984597162 0.0104145716 3856.2670 + 33 -154.2599356817 0.486E-03 0.2977189575 0.0104032035 3934.6957 + 34 -154.2599060978 0.473E-03 0.2974820053 0.0103998963 4056.2872 + 35 -154.2598339771 0.459E-03 0.2971610921 0.0103841291 4104.2065 + 38 -154.2600570923 0.440E-03 0.2984649985 0.0104223718 4249.7515 + 41 -154.2600092779 0.424E-03 0.2979223651 0.0104231463 4316.2521 + 42 -154.2599062969 0.426E-03 0.2973267205 0.0104045328 4324.9931 + 43 -154.2599515443 0.417E-03 0.2976241651 0.0104113763 4344.2290 + 44 -154.2599607895 0.408E-03 0.2976169418 0.0104147049 4358.2321 + 45 -154.2600119290 0.399E-03 0.2979328965 0.0104229589 4400.0884 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0.0102182469 8726.7368 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 30.037426 GB ] [ VIRT MEM : 34.753796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69295.521858 s ] [ CPU TIME: 4789600.599466 s ] <<<<< .. + +* Number of generators 23096253 + +.. >>>>> [ RES MEM : 30.037426 GB ] [ VIRT MEM : 34.753796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69295.571261 s ] [ CPU TIME: 4789600.648693 s ] <<<<< .. + +* Number of selectors 23096253 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 23420061 +* Number of fragmented tasks 8986 +* Number of threads for PT2 72 +* Memory (Gb) 33.47060008835047 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1106861707 0.967E-03 0.3022753333 0.0108733692 1485.0479 + 4 -154.1098058385 0.116E-02 0.2974787270 0.0107034706 1789.7475 + 5 -154.1092319997 0.115E-02 0.2935483307 0.0106252519 2082.2385 + 6 -154.1090981426 0.852E-03 0.2927717224 0.0105968923 2254.6545 + 7 -154.1094619845 0.809E-03 0.2950323322 0.0106533868 2546.8195 + 8 -154.1099625202 0.976E-03 0.2974878628 0.0107660221 2727.8255 + 9 -154.1097137031 0.848E-03 0.2964793359 0.0107065818 2956.0544 + 10 -154.1097850563 0.751E-03 0.2972923732 0.0107065479 3016.8315 + 12 -154.1092429158 0.678E-03 0.2943312923 0.0106086686 3104.8295 + 14 -154.1094056421 0.592E-03 0.2957026337 0.0106265199 3293.8496 + 15 -154.1093458491 0.551E-03 0.2951262066 0.0106235955 3342.8705 + 16 -154.1092489931 0.524E-03 0.2948650876 0.0105965123 3369.3996 + 17 -154.1092670437 0.497E-03 0.2953052607 0.0105878464 3431.2115 + 18 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0.0106216542 8232.7822 + 171 -154.1094276721 0.185E-03 0.2962791196 0.0106228266 8267.3968 + 172 -154.1094204784 0.184E-03 0.2962352040 0.0106215875 8284.2477 + 174 -154.1094163184 0.182E-03 0.2962270527 0.0106202077 8313.9832 + 175 -154.1094228442 0.181E-03 0.2962590773 0.0106215025 8348.2555 + 176 -154.1094463485 0.182E-03 0.2963698487 0.0106264882 8373.7125 + 177 -154.1094503656 0.181E-03 0.2964038236 0.0106267640 8388.0357 + 181 -154.1094510150 0.177E-03 0.2963966645 0.0106274416 8436.1301 + 186 -154.1094426936 0.174E-03 0.2963528434 0.0106257745 8484.7967 + 188 -154.1094421615 0.173E-03 0.2963789309 0.0106249685 8537.2346 + 191 -154.1093938827 0.171E-03 0.2961021569 0.0106164615 8571.7756 + 192 -154.1093906600 0.170E-03 0.2960739475 0.0106161367 8606.8145 + 194 -154.1094070445 0.170E-03 0.2961528662 0.0106192601 8611.4845 + 197 -154.1094278258 0.169E-03 0.2962640838 0.0106230580 8633.2855 + 198 -154.1094089228 0.169E-03 0.2961626012 0.0106193837 8663.6502 + 199 -154.1093857088 0.167E-03 0.2960048864 0.0106162599 8689.8685 + 201 -154.1094043067 0.167E-03 0.2961059017 0.0106195621 8745.6544 + 206 -154.1094621075 0.167E-03 0.2964138625 0.0106306483 8778.2041 + 210 -154.1094483865 0.166E-03 0.2963319500 0.0106284995 8894.4307 + 220 -154.1094541083 0.161E-03 0.2963298102 0.0106303720 8908.7864 + 221 -154.1094652237 0.161E-03 0.2963949020 0.0106322834 8961.8526 + 223 -154.1094681048 0.160E-03 0.2964161618 0.0106326172 8978.2095 + 226 -154.1094922948 0.159E-03 0.2965578682 0.0106367099 9059.6277 + 230 -154.1094598307 0.157E-03 0.2964006593 0.0106300935 9065.4810 + 232 -154.1094513632 0.157E-03 0.2963566569 0.0106284020 9073.6165 + 233 -154.1094615305 0.157E-03 0.2963941527 0.0106308548 9094.2145 + 234 -154.1094573983 0.155E-03 0.2963055659 0.0106320824 9179.6745 + 235 -154.1094752246 0.156E-03 0.2964057596 0.0106353447 9219.0957 + 242 -154.1094678752 0.153E-03 0.2963604706 0.0106340909 9221.5122 + 245 -154.1094764607 0.152E-03 0.2964323856 0.0106348814 9268.1065 + 248 -154.1094511582 0.151E-03 0.2962796563 0.0106304619 9282.1535 + 250 -154.1094590059 0.151E-03 0.2963125798 0.0106322588 9289.7150 + 253 -154.1094365764 0.149E-03 0.2961699995 0.0106286189 9322.2988 + 254 -154.1094444402 0.149E-03 0.2961955662 0.0106306005 9360.2756 + 256 -154.1094412306 0.148E-03 0.2961931795 0.0106295540 9421.1578 + 260 -154.1094498136 0.147E-03 0.2962300233 0.0106316322 9482.8175 + 264 -154.1094622375 0.147E-03 0.2962879116 0.0106342648 9515.9035 + 268 -154.1094663336 0.146E-03 0.2963153408 0.0106347972 9552.4655 + 269 -154.1094573603 0.146E-03 0.2962621250 0.0106333242 9566.9205 + 272 -154.1094327437 0.146E-03 0.2961493371 0.0106280008 9596.2717 + 275 -154.1094167169 0.145E-03 0.2960587227 0.0106252434 9678.4796 + 284 -154.1094299049 0.141E-03 0.2961463900 0.0106274177 9742.0196 + 288 -154.1094178932 0.140E-03 0.2960966477 0.0106244369 9849.9090 + 293 -154.1093951954 0.140E-03 0.2959672808 0.0106203454 9858.9448 + 297 -154.1093680950 0.139E-03 0.2958211530 0.0106152005 9866.0476 + 299 -154.1093796088 0.139E-03 0.2958865202 0.0106172750 9875.3168 + 300 -154.1093910602 0.139E-03 0.2959353673 0.0106198175 9893.1241 + 303 -154.1093799522 0.138E-03 0.2958854557 0.0106173169 9902.1529 + 305 -154.1093902270 0.137E-03 0.2959555394 0.0106187486 9911.8250 + 306 -154.1093952644 0.136E-03 0.2959858286 0.0106196573 9925.8945 + 310 -154.1093844929 0.135E-03 0.2959286379 0.0106174145 10059.1591 + 317 -154.1093595416 0.133E-03 0.2957845164 0.0106128882 10092.5445 + 322 -154.1093566476 0.133E-03 0.2957711168 0.0106124254 10094.7666 + 325 -154.1093689813 0.131E-03 0.2958437194 0.0106146134 10099.9760 + 327 -154.1093579309 0.131E-03 0.2957644320 0.0106131458 10120.1836 + 328 -154.1093635359 0.131E-03 0.2958013741 0.0106140537 10128.7007 + 329 -154.1093653350 0.130E-03 0.2958112827 0.0106143556 10176.8035 + 330 -154.1093642136 0.130E-03 0.2957960981 0.0106144364 10246.1245 + 333 -154.1093597819 0.129E-03 0.2957609160 0.0106139487 10250.4532 + 342 -154.1093737907 0.127E-03 0.2957766552 0.0106185730 10279.7180 + 343 -154.1093969086 0.128E-03 0.2958904062 0.0106232608 10325.9946 + 344 -154.1093897490 0.128E-03 0.2958543842 0.0106217806 10400.6585 + 347 -154.1093873894 0.127E-03 0.2958444979 0.0106212702 10464.2176 + 359 -154.1094022091 0.126E-03 0.2959231734 0.0106241934 10484.0374 + 362 -154.1094158962 0.125E-03 0.2960039935 0.0106265845 10508.6885 + 364 -154.1094295318 0.125E-03 0.2960750201 0.0106293855 10510.9376 + 370 -154.1094361448 0.124E-03 0.2961137451 0.0106305108 10531.1911 + 371 -154.1094292443 0.124E-03 0.2960694879 0.0106294089 10624.0684 + 381 -154.1093826329 0.123E-03 0.2958099123 0.0106208163 10759.5325 + 393 -154.1093777570 0.120E-03 0.2958114602 0.0106188381 10787.5285 + 397 -154.1093729465 0.120E-03 0.2957865625 0.0106180006 10811.4675 + 398 -154.1093808499 0.120E-03 0.2958336719 0.0106193642 10814.0809 + 402 -154.1093863837 0.119E-03 0.2958819750 0.0106198941 10834.0414 + 405 -154.1094142095 0.119E-03 0.2960290278 0.0106253248 10866.0242 + 409 -154.1093987552 0.119E-03 0.2959497588 0.0106223648 10896.4415 + 412 -154.1093948071 0.118E-03 0.2959559455 0.0106207612 10930.4166 + 414 -154.1093953108 0.118E-03 0.2959593940 0.0106208395 10935.9334 + 415 -154.1093867334 0.118E-03 0.2959113774 0.0106192369 10943.3305 + 421 -154.1093778018 0.117E-03 0.2958773718 0.0106168138 10952.1436 + 424 -154.1093737239 0.116E-03 0.2958446606 0.0106164088 10965.9545 + 425 -154.1093822131 0.116E-03 0.2958886352 0.0106180695 11019.1855 + 427 -154.1093761934 0.116E-03 0.2958537670 0.0106170304 11066.8645 + 438 -154.1093800385 0.114E-03 0.2959011024 0.0106169205 11079.5194 + 441 -154.1093870743 0.114E-03 0.2959429574 0.0106181878 11178.0018 + 455 -154.1094279699 0.112E-03 0.2961468932 0.0106265869 11196.1671 + 456 -154.1094241533 0.112E-03 0.2961250128 0.0106259085 11253.0267 + 463 -154.1094264466 0.110E-03 0.2961330051 0.0106265458 11289.7835 + 477 -154.1094215006 0.108E-03 0.2960939509 0.0106259818 11348.1444 + 478 -154.1094261163 0.108E-03 0.2961205142 0.0106268041 11410.2349 + 490 -154.1094184252 0.105E-03 0.2960651135 0.0106256641 11411.5043 + 495 -154.1094281687 0.105E-03 0.2961238992 0.0106273172 11413.4741 + 503 -154.1094244378 0.104E-03 0.2960893055 0.0106270276 11415.0277 +========== ================= =========== =============== =============== ================= + n_d = 33338700 + Using pt2-matching weight in selection + # PT2 weight 0.7943177 1.258942 + # Total weight 0.7943177 1.346861 + +.. >>>>> [ RES MEM : 28.012295 GB ] [ VIRT MEM : 30.714199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80819.875935 s ] [ CPU TIME: 5604238.919899 s ] <<<<< .. + +* Number of generators 23336079 + +.. >>>>> [ RES MEM : 28.012295 GB ] [ VIRT MEM : 30.714199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80819.926026 s ] [ CPU TIME: 5604238.969813 s ] <<<<< .. + +* Number of selectors 23336079 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8213471 1.217512 + # Total weight 0.8213471 1.302538 +* Correlation ratio 0.9114770629616875 + +Summary at N_det = 23574021 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20544221 -154.05457553 +# Excit. (au) 0.00000000 0.15086668 +# Excit. (eV) 0.00000000 4.10529320 +# PT2 -0.05340687 0.00010121 -0.05484891 0.00010396 +# rPT2 -0.05286659 0.00010019 -0.05427216 0.00010286 +# +# E+PT2 -154.25884909 0.00010121 -154.10942444 0.00010396 +# E+rPT2 -154.25830881 0.00010019 -154.10884769 0.00010286 +# Excit. (au) 0.00000000 0.00014314 0.14942465 0.00014509 +# Excit. (eV) 0.00000000 0.00389491 4.06605336 0.00394804 +# ============ ============================= ============================= + + N_det = 23574021 + N_states = 2 + N_sop = 918343 + + * State 1 + < S^2 > = 2.944212893607630E-012 + E = -154.205442214324 + Variance = 0.291002346346391 + PT norm = 0.101092342672222 + PT2 = -5.340687139044480E-002 + rPT2 = -5.286659269538379E-002 + E+PT2 = -154.258849085715 +/- 1.012117922484034E-004 + E+rPT2 = -154.258308807020 +/- 1.001879057405984E-004 + + * State 2 + < S^2 > = 2.443511851671421E-010 + E = -154.054575529609 + Variance = 0.296089305454564 + PT norm = 0.103087475628692 + PT2 = -5.484890823742128E-002 + rPT2 = -5.427215653035233E-002 + E+PT2 = -154.109424437846 +/- 1.039551108445081E-004 + E+rPT2 = -154.108847686139 +/- 1.028619935963291E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150866684715140 4.10529319774284 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149424647868164 4.06605336112838 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.149461120880176 4.06704584272494 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.765082597977 + Vee = 148.628116387902 + Vecp = 0.000000000000000E+000 + T = 154.092952215710 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.146309389479 + Vee = 148.124178328385 + Vecp = 0.000000000000000E+000 + T = 154.128983751444 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0598 -154.26767096 + -0.0648 -154.26792781 + -0.0701 -154.26664748 + -0.0770 -154.26585515 + -0.0869 -154.26507447 + -0.1032 -154.26466870 + -0.1284 -154.26419102 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0618 -154.11951435 0.14815661 4.03154815 + -0.0673 -154.11925741 0.14867040 4.04552924 + -0.0732 -154.11823161 0.14841586 4.03860288 + -0.0799 -154.11771083 0.14814432 4.03121398 + -0.0885 -154.11738895 0.14768552 4.01872938 + -0.1016 -154.11750917 0.14715953 4.00441639 + -0.1248 -154.11727424 0.14691678 3.99781078 + =========== =================== =================== =================== + +* Number of unique beta determinants 2914095 +* Number of unique alpha determinants 2914095 + +.. >>>>> [ RES MEM : 35.130947 GB ] [ VIRT MEM : 43.198868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94314.235474 s ] [ CPU TIME: 6535125.011311 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 56148453 +* Number of threads for diagonalization 72 +* Memory(Gb) 83.07307974994183 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1891555020 0.012082 0.187E-01 -154.0372988851 0.016385 0.240E-01 + 2 -154.2119811390 0.002605 0.172E-02 -154.0615471327 0.003354 0.186E-02 + 3 -154.2152088036 0.000781 0.283E-03 -154.0649316827 0.001113 0.354E-03 + 4 -154.2158366000 0.000221 0.865E-04 -154.0655526468 0.000380 0.139E-03 + 5 -154.2159961715 0.000042 0.124E-04 -154.0657317676 0.000086 0.200E-04 + 6 -154.2160276788 0.000008 0.220E-05 -154.0657752203 0.000021 0.430E-05 + 7 -154.2160337079 0.000002 0.466E-06 -154.0657856989 0.000006 0.109E-05 + 8 -154.2160348620 0.000000 0.105E-06 -154.0657882355 0.000002 0.327E-06 + 9 -154.2160351351 0.000000 0.248E-07 -154.0657889993 0.000001 0.105E-06 + 10 -154.2160351997 0.000000 0.608E-08 -154.0657892444 0.000000 0.321E-07 + 11 -154.2160352156 0.000000 0.152E-08 -154.0657893260 0.000000 0.103E-07 + 12 -154.2160352197 0.000000 0.372E-09 -154.0657893520 0.000000 0.337E-08 + 13 -154.2160352207 -0.000000 0.832E-10 -154.0657893599 0.000000 0.939E-09 + 14 -154.2160352210 -0.000000 0.196E-10 -154.0657893622 0.000000 0.256E-09 + 1 -154.2160352210 0.000000 0.196E-10 -154.0657893622 0.000000 0.256E-09 + 2 -154.2160352210 0.000000 0.714E-11 -154.0657893627 0.000000 0.103E-09 + 3 -154.2160352210 0.000000 0.209E-11 -154.0657893630 0.000000 0.392E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 99.561695 GB ] [ VIRT MEM : 107.624176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326060.702395 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.719261 GB ] [ VIRT MEM : 42.780407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326067.859170 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2160352210485 +* S^2 of state 1 0.3057258190320431E-11 +* Energy of state 2 -154.0657893629903 +* S^2 of state 2 0.2724920656553481E-09 +* Saved determinants 56148453 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8213471 1.217512 + # Total weight 0.8213471 1.303266 + +.. >>>>> [ RES MEM : 33.883923 GB ] [ VIRT MEM : 36.647194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326957.263772 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 55598951 + +.. >>>>> [ RES MEM : 33.883923 GB ] [ VIRT MEM : 36.647194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326957.388535 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 55598951 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2160352210485 +* PT2 Energy denominator -154.0657893629903 + +.. >>>>> [ RES MEM : 52.824196 GB ] [ VIRT MEM : 55.645569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327014.062561 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 54735573 + +.. >>>>> [ RES MEM : 52.824196 GB ] [ VIRT MEM : 55.645569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327014.179949 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 54735573 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 55002313 +* Number of fragmented tasks 7235 +* Number of threads for PT2 72 +* Memory (Gb) 41.89922546487301 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2581956509 0.173E-02 0.2381049666 0.0077833564 2484.5228 + 4 -154.2584720006 0.122E-02 0.2395793264 0.0078269281 2928.9370 + 5 -154.2588875586 0.102E-02 0.2414602673 0.0079239760 3305.6017 + 6 -154.2589546567 0.783E-03 0.2419126379 0.0079337691 3640.9312 + 7 -154.2590602164 0.746E-03 0.2424898541 0.0079518755 3976.1777 + 8 -154.2590329612 0.643E-03 0.2422251319 0.0079546571 4451.2245 + 9 -154.2589539741 0.551E-03 0.2418759587 0.0079340203 4625.8557 + 10 -154.2591814253 0.529E-03 0.2436117961 0.0079630164 4881.0675 + 12 -154.2596990951 0.787E-03 0.2469366728 0.0080444429 5082.8320 + 14 -154.2597948590 0.675E-03 0.2468742975 0.0080793860 5312.6065 + 15 -154.2597890980 0.623E-03 0.2469247915 0.0080772407 5454.2200 + 17 -154.2598394582 0.545E-03 0.2472379510 0.0080852592 5518.3528 + 18 -154.2599287085 0.521E-03 0.2479747277 0.0080951080 5639.9388 + 19 -154.2603733311 0.668E-03 0.2504259516 0.0081776224 5929.0585 + 20 -154.2601432338 0.661E-03 0.2491047852 0.0081369910 6224.6735 + 23 -154.2602613864 0.595E-03 0.2497800905 0.0081591775 6242.5877 + 24 -154.2602967036 0.570E-03 0.2499750747 0.0081647765 6667.1534 + 27 -154.2603840830 0.506E-03 0.2502331087 0.0081872190 6833.5674 + 28 -154.2602591460 0.495E-03 0.2494770609 0.0081664349 7002.8946 + 29 -154.2602576635 0.485E-03 0.2495575714 0.0081638111 7257.7307 + 30 -154.2603329878 0.487E-03 0.2499921006 0.0081768059 7393.5354 + 31 -154.2602007614 0.488E-03 0.2492490971 0.0081530925 7655.3022 + 32 -154.2601696818 0.473E-03 0.2490404389 0.0081489895 7687.7729 + 33 -154.2601227063 0.461E-03 0.2488234677 0.0081394577 7785.5616 + 34 -154.2602143659 0.456E-03 0.2492542895 0.0081589391 7855.0253 + 35 -154.2602095743 0.447E-03 0.2491817766 0.0081598000 7906.2018 + 36 -154.2601891737 0.435E-03 0.2491230197 0.0081541475 7941.0911 + 37 -154.2602586622 0.423E-03 0.2494811646 0.0081677243 8050.8813 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================= =========== =============== =============== ================= + Samples Energy Stat. 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Number of generators 55598951 + +.. >>>>> [ RES MEM : 47.879292 GB ] [ VIRT MEM : 50.685963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372672.081938 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 55598951 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8355413 1.196829 + # Total weight 0.8355413 1.281126 +* Correlation ratio 0.9272323123192990 + +Summary at N_det = 56148453 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.21603522 -154.06578936 +# Excit. (au) 0.00000000 0.15024586 +# Excit. (eV) 0.00000000 4.08839964 +# PT2 -0.04390369 0.00008718 -0.04523712 0.00008813 +# rPT2 -0.04355034 0.00008647 -0.04485704 0.00008739 +# +# E+PT2 -154.25993891 0.00008718 -154.11102648 0.00008813 +# E+rPT2 -154.25958556 0.00008647 -154.11064640 0.00008739 +# Excit. (au) 0.00000000 0.00012329 0.14891243 0.00012396 +# Excit. (eV) 0.00000000 0.00335477 4.05211517 0.00337313 +# ============ ============================= ============================= + + N_det = 56148453 + N_states = 2 + N_sop = 2282941 + + * State 1 + < S^2 > = 3.057258190320431E-012 + E = -154.216035221049 + Variance = 0.247620148914387 + PT norm = 9.007540784379878E-002 + PT2 = -4.390368975450423E-002 + rPT2 = -4.355034062112006E-002 + E+PT2 = -154.259938910803 +/- 8.717596317630933E-005 + E+rPT2 = -154.259585561670 +/- 8.647434672419509E-005 + + * State 2 + < S^2 > = 2.724920656553481E-010 + E = -154.065789362990 + Variance = 0.252490715992151 + PT norm = 9.204948473749182E-002 + PT2 = -4.523711866228242E-002 + rPT2 = -4.485704013280572E-002 + E+PT2 = -154.111026481653 +/- 8.812789345540488E-005 + E+rPT2 = -154.110646403123 +/- 8.738745018357604E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150245858058213 4.08839963733569 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.148912429150435 4.05211517443315 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.148939158546540 4.05284251863255 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.760276237019 + Vee = 148.594722677296 + Vecp = 0.000000000000000E+000 + T = 154.110946558633 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.172176367302 + Vee = 148.111949534890 + Vecp = 0.000000000000000E+000 + T = 154.155865689382 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0529 -154.26555396 + -0.0598 -154.26629975 + -0.0648 -154.26673703 + -0.0701 -154.26637485 + -0.0770 -154.26599708 + -0.0869 -154.26546138 + -0.1032 -154.26504505 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0543 -154.11921615 0.14633781 3.98205631 + -0.0618 -154.11932851 0.14697125 3.99929293 + -0.0673 -154.11926076 0.14747627 4.01303522 + -0.0732 -154.11874225 0.14763261 4.01728941 + -0.0799 -154.11833344 0.14766364 4.01813376 + -0.0885 -154.11798659 0.14747479 4.01299501 + -0.1016 -154.11791206 0.14713299 4.00369403 + =========== =================== =================== =================== + +* Number of unique beta determinants 5294404 +* Number of unique alpha determinants 5294404 + +.. >>>>> [ RES MEM : 73.304485 GB ] [ VIRT MEM : 86.277954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438455.376921 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 129345888 +* Number of threads for diagonalization 72 +* Memory(Gb) 90.80926098302007 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2030762389 0.008244 0.789E-02 -154.0479678542 0.011344 0.128E-01 + 2 -154.2243739543 0.000934 0.105E-02 -154.0733169015 0.001674 0.173E-02 + 3 -154.2262248653 0.000217 0.125E-03 -154.0763079042 0.000505 0.204E-03 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 119.566307 GB ] [ VIRT MEM : 138.318985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634367.664472 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 72.344933 GB ] [ VIRT MEM : 85.314083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634372.931229 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2262248653176 +* S^2 of state 1 0.2171459475926962E-03 +* Energy of state 2 -154.0763079042156 +* S^2 of state 2 0.5048718834747985E-03 +* Saved determinants 129345888 +Wall time: 176:46:10 + diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.restart.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.restart.out new file mode 100644 index 0000000..bee3c61 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.restart.out @@ -0,0 +1,316 @@ +Date: 31/01/2021 09:23:26 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.187:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.320821 s ] [ CPU TIME: 11.430245 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355463 s ] [ CPU TIME: 11.431260 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.383491 s ] [ CPU TIME: 13.156435 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.419950 s ] [ CPU TIME: 15.520961 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.427457 s ] [ CPU TIME: 15.968316 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.431045 s ] [ CPU TIME: 16.199145 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.435760 s ] [ CPU TIME: 16.471940 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.439882 s ] [ CPU TIME: 16.696033 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.443819 s ] [ CPU TIME: 16.949104 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444921 s ] [ CPU TIME: 17.023055 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.606148 s ] [ CPU TIME: 25.627920 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022133 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.609546 s ] [ CPU TIME: 25.852967 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.613042 s ] [ CPU TIME: 26.083944 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.615697 s ] [ CPU TIME: 26.259464 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 423.825145000000 s + wall time : 7.40066909790039 s ( x 57.2684901045287 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.259754 GB ] [ VIRT MEM : 5.411552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.881145 s ] [ CPU TIME: 441.349455 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 10.29412 % in 7.82905602455139 s 422.445899963379 MB + Molecular integrals provided: + Size of MO map 417.734920501709 MB + Number of MO integrals: 21485001 + cpu time : 688.422475000000 s + wall time : 12.2866921424866 s ( x 56.0299279103348 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.134897 s ] [ CPU TIME: 1129.445723 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.142607 s ] [ CPU TIME: 1129.976786 s ] <<<<< .. + +* Number of determinants 129345888 +* Dimension of the psi arrays 129345888 + Read psi_coef 129345888 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.748435 s ] [ CPU TIME: 7074.370266 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.748930 s ] [ CPU TIME: 7074.370652 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.920692 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1455.513490 s ] [ CPU TIME: 18351.344998 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1456.580907 s ] [ CPU TIME: 18365.104048 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1456.581544 s ] [ CPU TIME: 18365.148303 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.776733 GB ] [ VIRT MEM : 21.993835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.065564 s ] [ CPU TIME: 18824.010289 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.082639 s ] [ CPU TIME: 18825.172574 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.083374 s ] [ CPU TIME: 18825.224053 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.188408 s ] [ CPU TIME: 18832.453159 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.189131 s ] [ CPU TIME: 18832.502924 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1469.205744 s ] [ CPU TIME: 18833.646524 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 5294404 +* Number of unique alpha determinants 5294404 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.632820 s ] [ CPU TIME: 20658.045383 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.646032 s ] [ CPU TIME: 20658.982896 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.689350 s ] [ CPU TIME: 20661.955358 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.690123 s ] [ CPU TIME: 20662.008494 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.695879 s ] [ CPU TIME: 20662.404727 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.747001 s ] [ CPU TIME: 20665.973965 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66790.217188 s ] [ CPU TIME: 4504369.224095 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66790.243702 s ] [ CPU TIME: 4504369.224896 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66790.308083 s ] [ CPU TIME: 4504369.226021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66790.308285 s ] [ CPU TIME: 4504369.226165 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66790.343163 s ] [ CPU TIME: 4504369.227102 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66798.469222 s ] [ CPU TIME: 4504440.938717 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66798.481012 s ] [ CPU TIME: 4504440.939319 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 5626517 + +.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66801.721010 s ] [ CPU TIME: 4504673.624638 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66801.761023 s ] [ CPU TIME: 4504676.459328 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 53.773586 GB ] [ VIRT MEM : 68.519310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66804.957571 s ] [ CPU TIME: 4504690.183300 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66808.694800 s ] [ CPU TIME: 4504954.916770 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66808.743164 s ] [ CPU TIME: 4504958.197410 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66808.775008 s ] [ CPU TIME: 4504960.407282 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66808.775293 s ] [ CPU TIME: 4504960.428144 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 129345888 +* Number of threads for diagonalization 72 +* Memory(Gb) 110.0833132453263 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2262248653 0.000217 0.125E-03 -154.0763079042 0.000505 0.204E-03 + 2 -154.2264592841 0.000109 0.434E-04 -154.0767117985 0.000322 0.750E-04 + 3 -154.2265381987 0.000033 0.825E-05 -154.0768498240 0.000152 0.256E-04 + 4 -154.2265561069 0.000008 0.195E-05 -154.0768935454 0.000057 0.696E-05 + 5 -154.2265601121 0.000003 0.481E-06 -154.0769055834 0.000025 0.331E-05 diff --git a/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.scf.out new file mode 100644 index 0000000..8b9aef5 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/double/CBD_D2h.scf.out @@ -0,0 +1,381 @@ +Date: 21/01/2021 10:29:26 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.105:41379 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001638 s ] [ CPU TIME: 0.061351 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039023 s ] [ CPU TIME: 0.062457 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052330 s ] [ CPU TIME: 0.063198 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094797 s ] [ CPU TIME: 0.064079 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095321 s ] [ CPU TIME: 0.064418 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129860 s ] [ CPU TIME: 0.130108 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139989 s ] [ CPU TIME: 0.702273 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144228 s ] [ CPU TIME: 0.928956 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147621 s ] [ CPU TIME: 1.138450 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152102 s ] [ CPU TIME: 1.431758 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.198888 s ] [ CPU TIME: 4.673461 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217884 s ] [ CPU TIME: 6.002515 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263807 s ] [ CPU TIME: 9.217107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346769 s ] [ CPU TIME: 15.022059 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362317 s ] [ CPU TIME: 16.106412 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.370641 s ] [ CPU TIME: 16.677222 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020287 GB ] [ VIRT MEM : 4.924900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.372352 s ] [ CPU TIME: 16.795734 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.462415 s ] [ CPU TIME: 22.991980 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.463040 s ] [ CPU TIME: 23.035799 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.463656 s ] [ CPU TIME: 23.078611 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025612 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.500648 s ] [ CPU TIME: 25.641956 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.503021 s ] [ CPU TIME: 25.809763 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026783 GB ] [ VIRT MEM : 5.015015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.503723 s ] [ CPU TIME: 25.859501 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 435.906685000000 s + wall time : 7.47672104835510 s ( x 58.3018521328812 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.301823 GB ] [ VIRT MEM : 5.524860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.061947 s ] [ CPU TIME: 467.573731 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.068457 s ] [ CPU TIME: 468.027862 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.305019 GB ] [ VIRT MEM : 5.652409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.068860 s ] [ CPU TIME: 468.056988 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.122876 s ] [ CPU TIME: 490.409805 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.314415 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.123148 s ] [ CPU TIME: 490.430502 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317093 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.205217 s ] [ CPU TIME: 496.323303 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317127 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.208655 s ] [ CPU TIME: 496.570480 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.210618 s ] [ CPU TIME: 496.711153 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.211231 s ] [ CPU TIME: 496.755664 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.654549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.211846 s ] [ CPU TIME: 496.799238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.317165 GB ] [ VIRT MEM : 5.658691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.212214 s ] [ CPU TIME: 496.825936 s ] <<<<< .. + + Energy of the guess = -141.045644088833 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1 + 2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2 + 3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3 + 4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4 + 5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5 + 6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6 + 7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7 + 8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8 + 9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0 + 10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1 + 11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0 + 12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1 + 13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0 + 14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1 + 15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0 + 16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1 + 17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.321819 GB ] [ VIRT MEM : 5.658920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.579195 s ] [ CPU TIME: 845.580803 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2517616048 + 2 -11.2512958113 + 3 -11.2501811548 + 4 -11.2497082742 + 5 -1.1623566938 + 6 -0.9150123946 + 7 -0.8301973482 + 8 -0.7046222151 + 9 -0.6988404596 + 10 -0.5556858373 + 11 -0.5397681188 + 12 -0.4751760979 + 13 -0.4604956018 + 14 -0.2753650587 + 15 0.0379595604 + 16 0.0428217525 + 17 0.0443904314 + 18 0.0578117685 + 19 0.0635097145 + 20 0.1196945509 + 21 0.1238139243 + 22 0.1299890880 + 23 0.1348498304 + 24 0.1440917156 + 25 0.1462946436 + 26 0.1522540367 + 27 0.1602167900 + 28 0.1672457066 + 29 0.1695921361 + 30 0.1731781326 + 31 0.1785063173 + 32 0.1919782678 + 33 0.2499100084 + 34 0.2661103865 + 35 0.2750458107 + 36 0.2966711854 + 37 0.3223452772 + 38 0.3339967469 + 39 0.3598246014 + 40 0.3681739219 + 41 0.3895890328 + 42 0.4135661404 + 43 0.4229582487 + 44 0.4309467099 + 45 0.4324733916 + 46 0.4530584153 + 47 0.4629596241 + 48 0.4750365764 + 49 0.4898170746 + 50 0.5210638705 + 51 0.5296294719 + 52 0.5326844374 + 53 0.5780456236 + 54 0.5782143483 + 55 0.6087038681 + 56 0.6177294694 + 57 0.6339912427 + 58 0.6378301536 + 59 0.6391481597 + 60 0.6454235130 + 61 0.6953197097 + 62 0.6978210455 + 63 0.7038611930 + 64 0.7090081493 + 65 0.7299397531 + 66 0.7661248535 + 67 0.7746602547 + 68 0.8374031701 + 69 0.8376641676 + 70 0.8473995626 + 71 0.8489906011 + 72 0.8799523550 + 73 0.9105774387 + 74 0.9700767813 + 75 1.0028334749 + 76 1.0507804735 + 77 1.0665636456 + 78 1.0754822598 + 79 1.1179175443 + 80 1.1562710933 + 81 1.1635317789 + 82 1.1875327880 + 83 1.2874686711 + 84 1.2974161565 + 85 1.3616933648 + 86 1.3849797061 + 87 1.4436233101 + 88 1.4966299963 + 89 1.5099642542 + 90 1.5179360843 + 91 1.5888739473 + 92 1.6087075311 + 93 1.6270994626 + 94 1.6615059300 + 95 1.6776883168 + 96 1.7182314176 + 97 1.7436995780 + 98 1.7692980612 + 99 1.7935722358 + 100 1.8347736099 + 101 1.8470979535 + 102 1.8630038028 + 103 1.9225051076 + 104 1.9313617674 + 105 1.9657546851 + 106 2.0421430404 + 107 2.1193660718 + 108 2.1427206072 + 109 2.1871176759 + 110 2.2072209428 + 111 2.2539551419 + 112 2.2673526669 + 113 2.2776301813 + 114 2.3483219199 + 115 2.3837054181 + 116 2.4897014055 + 117 2.6388033136 + 118 2.7124380694 + 119 2.7290349249 + 120 2.7407340151 + 121 2.7596361739 + 122 2.7736921537 + 123 2.8975440757 + 124 3.0151793373 + 125 3.4607506927 + 126 3.5995705152 + 127 3.6574480376 + 128 4.4414139533 +======== ================ + + +.. >>>>> [ RES MEM : 0.322144 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.585720 s ] [ CPU TIME: 846.033372 s ] <<<<< .. + +* SCF energy -153.6611009593801 + +.. >>>>> [ RES MEM : 0.322311 GB ] [ VIRT MEM : 5.797642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.723036 s ] [ CPU TIME: 854.471729 s ] <<<<< .. + +Wall time: 0:00:26 + diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.cis.out new file mode 100644 index 0000000..e658135 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.cis.out @@ -0,0 +1,355 @@ +Date: 24/01/2021 07:15:08 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.58:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033326 s ] [ CPU TIME: 0.029848 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037748 s ] [ CPU TIME: 0.030520 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070200 s ] [ CPU TIME: 1.155828 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079441 s ] [ CPU TIME: 1.635571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080002 s ] [ CPU TIME: 1.665246 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083201 s ] [ CPU TIME: 1.831920 s ] <<<<< .. + +* mo_num 128 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133831 s ] [ CPU TIME: 3.887067 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134415 s ] [ CPU TIME: 3.923134 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161283 s ] [ CPU TIME: 5.521520 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163172 s ] [ CPU TIME: 5.635080 s ] <<<<< .. + + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191410 s ] [ CPU TIME: 7.325415 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025448 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205294 s ] [ CPU TIME: 8.123735 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025490 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222996 s ] [ CPU TIME: 9.217929 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025497 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.227640 s ] [ CPU TIME: 9.465662 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232679 s ] [ CPU TIME: 9.739164 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240525 s ] [ CPU TIME: 10.227402 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241218 s ] [ CPU TIME: 10.271681 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027225 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.402077 s ] [ CPU TIME: 19.296302 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405120 s ] [ CPU TIME: 19.484354 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.407855 s ] [ CPU TIME: 19.653075 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.426983 s ] [ CPU TIME: 20.835704 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 439.746281000000 s + wall time : 7.54599499702454 s ( x 58.2754535582646 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.261967 GB ] [ VIRT MEM : 5.414101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.789206 s ] [ CPU TIME: 450.089422 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 5.882353 % in 10.3433051109314 s 647.667400360107 MB + 88.23529 % in 14.4810979366302 s 650.037281036377 MB + Molecular integrals provided: + Size of MO map 650.032970428467 MB + Number of MO integrals: 34065171 + cpu time : 968.487939000000 s + wall time : 17.0453970432281 s ( x 56.8181507619832 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.194756 s ] [ CPU TIME: 1496.165421 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.231926 s ] [ CPU TIME: 1496.328390 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.269472 s ] [ CPU TIME: 1498.702107 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.270432 s ] [ CPU TIME: 1498.766181 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.275341 s ] [ CPU TIME: 1499.093157 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.289980 s ] [ CPU TIME: 1500.057817 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.297683 s ] [ CPU TIME: 1500.572623 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.298980 s ] [ CPU TIME: 1500.658719 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.300152 s ] [ CPU TIME: 1500.732939 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.300418 s ] [ CPU TIME: 1500.751591 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 + +.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.300714 s ] [ CPU TIME: 1500.771687 s ] <<<<< .. + +* Energy of state 1 -153.6588543021094 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.301693 s ] [ CPU TIME: 1500.838366 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.481613 GB ] [ VIRT MEM : 8.762402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.340262 s ] [ CPU TIME: 1503.469688 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.481857 GB ] [ VIRT MEM : 8.766888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.341488 s ] [ CPU TIME: 1503.555284 s ] <<<<< .. + +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.355040 s ] [ CPU TIME: 1504.495716 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.356208 s ] [ CPU TIME: 1504.577268 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.357038 s ] [ CPU TIME: 1504.633958 s ] <<<<< .. + +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.488640 GB ] [ VIRT MEM : 8.778286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.363961 s ] [ CPU TIME: 1505.077428 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 1141 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.374065 s ] [ CPU TIME: 1505.782580 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.374344 s ] [ CPU TIME: 1505.802587 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6588549087 0.000000 0.226E-02 -153.5818039149 0.999958 0.147E+02 + 2 -153.6610905138 0.000000 0.150E-03 -153.5357142741 0.002034 0.266E+00 + 3 -153.6612624277 0.000000 0.282E-04 -153.5606446175 0.000090 0.845E-02 + 4 -153.6612973548 0.000000 0.645E-05 -153.5633022845 0.000014 0.554E-03 + 5 -153.6613056294 0.000000 0.170E-05 -153.5636953277 0.000006 0.179E-03 + 6 -153.6613078513 0.000000 0.499E-06 -153.5638290589 0.000004 0.125E-03 + 7 -153.6613084100 0.000000 0.909E-07 -153.5638676068 0.000001 0.556E-05 + 8 -153.6613085175 0.000000 0.128E-07 -153.5638754401 0.000001 0.293E-05 + 9 -153.6613085348 0.000000 0.274E-08 -153.5638782000 0.000000 0.121E-05 + 10 -153.6613085378 0.000000 0.627E-09 -153.5638793286 0.000000 0.627E-06 + 11 -153.6613085385 0.000000 0.165E-09 -153.5638796641 0.000000 0.138E-06 + 12 -153.6613085387 0.000000 0.461E-10 -153.5638797650 0.000000 0.281E-07 + 13 -153.6613085387 0.000000 0.119E-10 -153.5638797955 0.000000 0.823E-08 + 14 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08 + 1 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08 + 2 -153.6613085388 0.000000 0.133E-11 -153.5638798081 0.000000 0.111E-08 + 3 -153.6613085388 0.000000 0.975E-12 -153.5638798096 0.000000 0.562E-09 + 4 -153.6613085388 0.000000 0.343E-12 -153.5638798102 0.000000 0.744E-09 + 5 -153.6613085388 0.000000 0.118E-12 -153.5638798105 0.000000 0.158E-08 + 6 -153.6613085388 0.000000 0.422E-13 -153.5638798106 0.000000 0.204E-08 + 7 -153.6613085388 0.000000 0.114E-13 -153.5638798106 0.000000 0.312E-09 + 8 -153.6613085388 0.000000 0.326E-14 -153.5638798106 0.000000 0.293E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.340628 s ] [ CPU TIME: 1623.174005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.341038 s ] [ CPU TIME: 1623.205498 s ] <<<<< .. + +* Energy of state 1 -153.6613085387648 +* S^2 of state 1 0.6627389275328019E-14 +* Energy of state 2 -153.5638798106323 +* S^2 of state 2 0.1652106808908297E-09 + N_det = 2281 + ****************************** + Energies of the states: + 1 -153.661308538765 + 2 -153.563879810632 + ****************************** + Excitation energies + 2 9.742872813257009E-002 +* Saved determinants 2281 +Wall time: 0:00:31 + diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fci.out new file mode 100644 index 0000000..4190b08 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.fci.out @@ -0,0 +1,3595 @@ +Date: 23/01/2021 11:34:55 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.58:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001632 s ] [ CPU TIME: 0.181741 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002812 s ] [ CPU TIME: 0.248483 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005783 s ] [ CPU TIME: 0.417505 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007054 s ] [ CPU TIME: 0.490473 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012050 s ] [ CPU TIME: 0.759038 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020123 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014554 s ] [ CPU TIME: 0.914007 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019261 s ] [ CPU TIME: 1.176557 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023328 s ] [ CPU TIME: 1.401923 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020424 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026797 s ] [ CPU TIME: 1.630914 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020424 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027783 s ] [ CPU TIME: 1.698578 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021900 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100461 s ] [ CPU TIME: 5.347152 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122505 s ] [ CPU TIME: 6.823324 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145468 s ] [ CPU TIME: 8.392746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022072 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162679 s ] [ CPU TIME: 9.594184 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 436.909135000000 s + wall time : 7.43839907646179 s ( x 58.7369850029374 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.260887 GB ] [ VIRT MEM : 5.412651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.500766 s ] [ CPU TIME: 439.128722 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 5.882353 % in 6.47327303886414 s 335.234539031982 MB + 94.11765 % in 8.77590298652649 s 351.897384643555 MB + Molecular integrals provided: + Size of MO map 351.722938537598 MB + Number of MO integrals: 18412378 + cpu time : 600.253294000000 s + wall time : 10.5624520778656 s ( x 56.8289720582851 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127708 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.030914 s ] [ CPU TIME: 1039.012554 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127708 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.032429 s ] [ CPU TIME: 1039.117265 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129246 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.047143 s ] [ CPU TIME: 1039.880440 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129246 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.047738 s ] [ CPU TIME: 1039.923237 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132267 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.071503 s ] [ CPU TIME: 1041.028246 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.132339 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.094284 s ] [ CPU TIME: 1042.559473 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132339 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.094915 s ] [ CPU TIME: 1042.603120 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132584 GB ] [ VIRT MEM : 6.342911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.096318 s ] [ CPU TIME: 1042.699591 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.099219 s ] [ CPU TIME: 1042.887614 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.099820 s ] [ CPU TIME: 1042.929650 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.101033 s ] [ CPU TIME: 1043.013380 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.101643 s ] [ CPU TIME: 1043.055834 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146614 GB ] [ VIRT MEM : 6.367996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.108194 s ] [ CPU TIME: 1043.488232 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146614 GB ] [ VIRT MEM : 6.367996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.109494 s ] [ CPU TIME: 1043.578505 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.123908 s ] [ CPU TIME: 1044.524719 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.124557 s ] [ CPU TIME: 1044.569953 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.128923 s ] [ CPU TIME: 1044.874249 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.130338 s ] [ CPU TIME: 1044.972290 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.981559 s ] [ CPU TIME: 1152.084091 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.982167 s ] [ CPU TIME: 1152.123389 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.983091 s ] [ CPU TIME: 1152.184233 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.983904 s ] [ CPU TIME: 1152.237124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.984166 s ] [ CPU TIME: 1152.253889 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.984792 s ] [ CPU TIME: 1152.295405 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059078 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.005207 s ] [ CPU TIME: 1153.644908 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059078 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.005752 s ] [ CPU TIME: 1153.681600 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.006962 s ] [ CPU TIME: 1153.761973 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.007962 s ] [ CPU TIME: 1153.829075 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.008984 s ] [ CPU TIME: 1153.897672 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.009735 s ] [ CPU TIME: 1153.948611 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.010552 s ] [ CPU TIME: 1154.003633 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.011081 s ] [ CPU TIME: 1154.039609 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.011340 s ] [ CPU TIME: 1154.056907 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6611009594 0.000000 0.129E-23 -153.5624341297 0.000000 0.460E-10 + 2 -153.6611009594 0.000000 0.308E-23 -153.5624341298 0.000000 0.799E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.063736 GB ] [ VIRT MEM : 8.366516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.080566 s ] [ CPU TIME: 1158.913807 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.063736 GB ] [ VIRT MEM : 8.366516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.081529 s ] [ CPU TIME: 1158.981681 s ] <<<<< .. + +* Energy of state 1 -153.6611009593801 +* S^2 of state 1 0.1369164855046516E-25 +* Energy of state 2 -153.5624341297634 +* S^2 of state 2 0.2245966794694961E-10 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.188055 s ] [ CPU TIME: 1164.788333 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.283994 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.188950 s ] [ CPU TIME: 1164.852817 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.190537 s ] [ CPU TIME: 1164.966661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.191230 s ] [ CPU TIME: 1165.015942 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.191505 s ] [ CPU TIME: 1165.036145 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6611009593801 +* PT2 Energy denominator -153.5624341297634 + +.. >>>>> [ RES MEM : 3.068489 GB ] [ VIRT MEM : 8.377419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.201615 s ] [ CPU TIME: 1165.759513 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.068489 GB ] [ VIRT MEM : 8.377419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.201894 s ] [ CPU TIME: 1165.780181 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4256967928260565E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.071018 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.229908 s ] [ CPU TIME: 1167.131744 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.071033 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.632935 s ] [ CPU TIME: 1180.867814 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 3.071033 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.633245 s ] [ CPU TIME: 1180.889962 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 360 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258742630481720E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0345471235 0.187 1.3595276509 0.2147281501 1.7883 + 358 -154.1746724146 0.00 1.6119411196 0.2907939529 2.3823 +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.283994 + +.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.038445 s ] [ CPU TIME: 1349.157767 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.038738 s ] [ CPU TIME: 1349.179944 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.046487 0.9555780 + # Total weight 1.046487 2.182535 +* Correlation ratio 0.1171518864560739E-12 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66110096 -153.56243413 +# Excit. (au) 0.00000000 0.09866683 +# Excit. (eV) 0.00000000 2.68486224 +# PT2 -0.64907205 ************** -0.61223828 0.00000000 +# rPT2 -0.48521130 ************** -0.47431140 0.00000000 +# +# E+PT2 -154.31017301 ************** -154.17467241 0.00000000 +# E+rPT2 -154.14631226 ************** -154.03674553 0.00000000 +# Excit. (au) 0.00000000 ************** 0.13550060 ************** +# Excit. (eV) 0.00000000 ************** 3.68716046 ************** +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 1.369164855046516E-026 + E = -153.661100959380 + Variance = 1.63952189673529 + PT norm = 0.581128294377855 + PT2 = -0.649072050973794 + rPT2 = -0.485211297746493 + E+PT2 = -154.310173010354 +/- 3.402823466385289E+038 + E+rPT2 = -154.146312257127 +/- 2.543767502621503E+038 + + * State 2 + < S^2 > = 2.245966794694961E-011 + E = -153.562434129763 + Variance = 1.61194111956305 + PT norm = 0.539253143656180 + PT2 = -0.612238284790365 + rPT2 = -0.474311398340868 + E+PT2 = -154.174672414554 +/- 0.000000000000000E+000 + E+rPT2 = -154.036745528104 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.866682961666129E-002 2.68486223603933 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.135500595800090 3.68716045744979 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.109566729022305 2.98146372211665 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.042271 s ] [ CPU TIME: 1349.432767 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.233425631925 + Vee = 149.258739388106 + Vecp = 0.000000000000000E+000 + T = 153.475013504399 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.310431746148 + Vee = 148.579703625410 + Vecp = 0.000000000000000E+000 + T = 153.329722210934 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.066710 s ] [ CPU TIME: 1351.170973 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.070308 s ] [ CPU TIME: 1351.415871 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.073229 s ] [ CPU TIME: 1351.615309 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.093485 s ] [ CPU TIME: 1353.022350 s ] <<<<< .. + +* Number of unique alpha determinants 1741 +* Number of unique beta determinants 1741 + +.. >>>>> [ RES MEM : 3.127514 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.146550 s ] [ CPU TIME: 1356.833111 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5511 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1257646828889847E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6611427236 0.000032 0.108E+00 -153.5625447958 0.000090 0.830E-01 + 2 -153.7596669532 0.000152 0.429E-02 -153.6523054889 0.000090 0.150E-01 + 3 -153.7640414563 0.000031 0.186E-03 -153.6563344916 0.000025 0.500E-03 + 4 -153.7642527208 0.000007 0.130E-04 -153.6566782569 0.000062 0.142E-04 + 5 -153.7642664077 0.000001 0.191E-05 -153.6566888775 0.000022 0.187E-04 + 6 -153.7642686119 0.000000 0.102E-06 -153.6566898883 0.000001 0.119E-05 + 7 -153.7642687247 0.000000 0.313E-08 -153.6566901135 0.000000 0.405E-07 + 8 -153.7642687281 0.000000 0.769E-10 -153.6566901445 0.000000 0.347E-08 + 9 -153.7642687281 0.000000 0.229E-11 -153.6566901476 0.000000 0.226E-09 + 10 -153.7642687281 0.000000 0.770E-13 -153.6566901478 0.000000 0.159E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.908699 s ] [ CPU TIME: 1410.834331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.909028 s ] [ CPU TIME: 1410.858745 s ] <<<<< .. + +* Energy of state 1 -153.7642687281261 +* S^2 of state 1 0.6077063825640457E-10 +* Energy of state 2 -153.6566901478427 +* S^2 of state 2 0.3535601118116229E-10 +* Saved determinants 5511 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.046487 0.9555780 + # Total weight 1.046487 1.999819 + +.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.166614 s ] [ CPU TIME: 1424.738085 s ] <<<<< .. + +* Number of generators 3911 + +.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.166913 s ] [ CPU TIME: 1424.760074 s ] <<<<< .. + +* Number of selectors 3911 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7642687281261 +* PT2 Energy denominator -153.6566901478427 + +.. >>>>> [ RES MEM : 3.137333 GB ] [ VIRT MEM : 8.443378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.182633 s ] [ CPU TIME: 1425.872924 s ] <<<<< .. + +* Number of generators 1241 + +.. >>>>> [ RES MEM : 3.137333 GB ] [ VIRT MEM : 8.443378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.182918 s ] [ CPU TIME: 1425.893746 s ] <<<<< .. + +* Number of selectors 1241 +* Number of comb teeth 34 +* pt2_n_tasks_max 1 +* Number of tasks 1241 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7796678718179464E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2509386052 0.300E-03 1.4551686518 0.1908434458 14.5792 + 538 -154.2510128250 0.00 1.4556934273 0.1908523194 14.6741 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.216930 GB ] [ VIRT MEM : 8.513775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.891807 s ] [ CPU TIME: 2468.901087 s ] <<<<< .. + +* Number of generators 2676 + +.. >>>>> [ RES MEM : 3.216930 GB ] [ VIRT MEM : 8.513775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.892095 s ] [ CPU TIME: 2468.922528 s ] <<<<< .. + +* Number of selectors 2676 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 2676 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7803823247551918E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1245624701 0.581E-03 1.4283709560 0.1789888568 5.4308 +========== ================= =========== =============== =============== ================= + n_d = 7793 + Using pt2-matching weight in selection + # PT2 weight 1.046487 0.9555780 + # Total weight 1.046487 1.999819 + +.. >>>>> [ RES MEM : 3.216717 GB ] [ VIRT MEM : 8.509945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.004464 s ] [ CPU TIME: 2899.266999 s ] <<<<< .. + +* Number of generators 3911 + +.. >>>>> [ RES MEM : 3.216717 GB ] [ VIRT MEM : 8.509945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.004796 s ] [ CPU TIME: 2899.292812 s ] <<<<< .. + +* Number of selectors 3911 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.108488 0.9021294 + # Total weight 1.108488 1.887962 +* Correlation ratio 0.2015374662273650 + +Summary at N_det = 5511 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76426873 -153.65669015 +# Excit. (au) 0.00000000 0.10757858 +# Excit. (eV) 0.00000000 2.92736342 +# PT2 -0.48674410 0.00000000 -0.46828023 0.00016580 +# rPT2 -0.40873590 0.00000000 -0.39713966 0.00014061 +# +# E+PT2 -154.25101282 0.00000000 -154.12497038 0.00016580 +# E+rPT2 -154.17300463 0.00000000 -154.05382981 0.00014061 +# Excit. (au) 0.00000000 0.00000000 0.12604245 0.00016580 +# Excit. (eV) 0.00000000 0.00000000 3.42979107 0.00451175 +# ============ ============================= ============================= + + N_det = 5511 + N_states = 2 + N_sop = 1800 + + * State 1 + < S^2 > = 6.077063825640457E-011 + E = -153.764268728126 + Variance = 1.45569342728364 + PT norm = 0.436866477728165 + PT2 = -0.486744096852730 + rPT2 = -0.408735901957392 + E+PT2 = -154.251012824979 +/- 0.000000000000000E+000 + E+rPT2 = -154.173004630083 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.535601118116229E-011 + E = -153.656690147843 + Variance = 1.42970446500351 + PT norm = 0.423240311429345 + PT2 = -0.468280228180752 + rPT2 = -0.397139662672572 + E+PT2 = -154.124970376023 +/- 1.658036922004665E-004 + E+rPT2 = -154.053829810515 +/- 1.406149959526882E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.107578580283359 2.92736341819929 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.126042448955338 3.42979107216552 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.119174819568173 3.24291328492586 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.404083530317 + Vee = 149.154724721199 + Vecp = 0.000000000000000E+000 + T = 153.646518300951 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.239772600195 + Vee = 148.336417551170 + Vecp = 0.000000000000000E+000 + T = 153.408093121142 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4852 -154.31566661 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4743 -154.14174861 0.17391800 4.73255167 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3173 +* Number of unique beta determinants 3173 + +.. >>>>> [ RES MEM : 3.218750 GB ] [ VIRT MEM : 8.513855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.129142 s ] [ CPU TIME: 2908.067671 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13315 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2715650945901871E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7642742289 0.000004 0.369E-01 -153.6567113471 0.000018 0.275E-01 + 2 -153.8291216801 0.000009 0.188E-02 -153.7075404821 0.000006 0.335E-02 + 3 -153.8300046241 0.000001 0.152E-03 -153.7083656388 0.000001 0.246E-03 + 4 -153.8300921506 0.000000 0.676E-05 -153.7085189734 0.000000 0.170E-04 + 5 -153.8300992109 0.000000 0.551E-06 -153.7085339260 0.000000 0.541E-06 + 6 -153.8300999823 0.000000 0.537E-07 -153.7085345342 0.000000 0.417E-07 + 7 -153.8301000592 0.000000 0.319E-08 -153.7085345622 0.000000 0.751E-08 + 8 -153.8301000635 0.000000 0.133E-09 -153.7085345638 0.000000 0.715E-09 + 9 -153.8301000637 0.000000 0.698E-11 -153.7085345640 0.000000 0.434E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.234062 GB ] [ VIRT MEM : 8.525780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.705978 s ] [ CPU TIME: 2949.399237 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.230213 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.706959 s ] [ CPU TIME: 2949.470554 s ] <<<<< .. + +* Energy of state 1 -153.8301000636573 +* S^2 of state 1 0.2143305735142299E-10 +* Energy of state 2 -153.7085345639662 +* S^2 of state 2 0.1225591836594966E-09 +* Saved determinants 13315 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.108488 0.9021294 + # Total weight 1.108488 1.848338 + +.. >>>>> [ RES MEM : 3.230541 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.156013 s ] [ CPU TIME: 2972.223454 s ] <<<<< .. + +* Number of generators 11653 + +.. >>>>> [ RES MEM : 3.230541 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.156339 s ] [ CPU TIME: 2972.247403 s ] <<<<< .. + +* Number of selectors 11653 +* Number of comb teeth 75 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8301000636573 +* PT2 Energy denominator -153.7085345639662 + +.. >>>>> [ RES MEM : 3.227432 GB ] [ VIRT MEM : 8.516659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.171621 s ] [ CPU TIME: 2973.342777 s ] <<<<< .. + +* Number of generators 3780 + +.. >>>>> [ RES MEM : 3.227432 GB ] [ VIRT MEM : 8.516659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.171907 s ] [ CPU TIME: 2973.364134 s ] <<<<< .. + +* Number of selectors 3780 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 3780 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1634655840694904 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2330456274 0.177E-02 1.3101681263 0.1424021460 19.3257 + 187 -154.2331156591 0.730E-05 1.3104498922 0.1424298839 20.3278 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.437218 GB ] [ VIRT MEM : 8.694614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.077359 s ] [ CPU TIME: 4444.879948 s ] <<<<< .. + +* Number of generators 7890 + +.. >>>>> [ RES MEM : 3.437218 GB ] [ VIRT MEM : 8.694614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.077657 s ] [ CPU TIME: 4444.902057 s ] <<<<< .. + +* Number of selectors 7890 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 7890 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1636691179126501 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1128288413 0.494E-03 1.3160109910 0.1431022016 10.8325 +========== ================= =========== =============== =============== ================= + n_d = 18830 + Using pt2-matching weight in selection + # PT2 weight 1.108488 0.9021294 + # Total weight 1.108488 1.848338 + +.. >>>>> [ RES MEM : 3.439442 GB ] [ VIRT MEM : 8.694843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.807769 s ] [ CPU TIME: 5273.281842 s ] <<<<< .. + +* Number of generators 11653 + +.. >>>>> [ RES MEM : 3.439442 GB ] [ VIRT MEM : 8.694843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.808079 s ] [ CPU TIME: 5273.304843 s ] <<<<< .. + +* Number of selectors 11653 +* Number of comb teeth 75 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.106454 0.9037880 + # Total weight 1.106454 1.851736 +* Correlation ratio 0.3238958826282173 + +Summary at N_det = 13315 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.83010006 -153.70853456 +# Excit. (au) 0.00000000 0.12156550 +# Excit. (eV) 0.00000000 3.30796703 +# PT2 -0.40301591 0.00000589 -0.40354676 0.00016223 +# rPT2 -0.35277074 0.00000515 -0.35309489 0.00014195 +# +# E+PT2 -154.23311598 0.00000589 -154.11208133 0.00016223 +# E+rPT2 -154.18287080 0.00000515 -154.06162945 0.00014195 +# Excit. (au) 0.00000000 0.00000832 0.12103465 0.00016234 +# Excit. (eV) 0.00000000 0.00022651 3.29352185 0.00441747 +# ============ ============================= ============================= + + N_det = 13315 + N_states = 2 + N_sop = 2987 + + * State 1 + < S^2 > = 2.143305735142299E-011 + E = -153.830100063657 + Variance = 1.31044830678148 + PT norm = 0.377399134101491 + PT2 = -0.403015914168227 + rPT2 = -0.352770740112014 + E+PT2 = -154.233115977825 +/- 5.886023155376853E-006 + E+rPT2 = -154.182870803769 +/- 5.152195414228756E-006 + + * State 2 + < S^2 > = 1.225591836594966E-010 + E = -153.708534563966 + Variance = 1.31300621649842 + PT norm = 0.378001007681511 + PT2 = -0.403546764647274 + rPT2 = -0.353094885969776 + E+PT2 = -154.112081328613 +/- 1.622322900522827E-004 + E+rPT2 = -154.061629449936 +/- 1.419498233536718E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121565499691087 3.30796702999298 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.121034649212040 3.29352184705039 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.121241353833341 3.29914656848820 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.429768930504 + Vee = 149.059492896399 + Vecp = 0.000000000000000E+000 + T = 153.701604190408 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.211443064394 + Vee = 148.193731819930 + Vecp = 0.000000000000000E+000 + T = 153.470604900457 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4087 -154.24506123 + -0.4852 -154.28390356 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3971 -154.12415702 0.12090421 3.28997252 + -0.4743 -154.13527206 0.14863150 4.04447079 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6367 +* Number of unique beta determinants 6367 + +.. >>>>> [ RES MEM : 3.438545 GB ] [ VIRT MEM : 8.691444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.079889 s ] [ CPU TIME: 5292.612447 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32150 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6157112121582031E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8301026674 0.000002 0.334E-01 -153.7085427531 0.000006 0.262E-01 + 2 -153.9067929390 0.000004 0.311E-02 -153.7662132167 0.000006 0.306E-02 + 3 -153.9080609759 0.000001 0.161E-03 -153.7671377878 0.000001 0.203E-03 + 4 -153.9082321997 0.000000 0.767E-05 -153.7673007844 0.000000 0.121E-04 + 5 -153.9082435299 0.000000 0.378E-06 -153.7673153083 0.000000 0.493E-06 + 6 -153.9082441511 0.000000 0.338E-07 -153.7673159421 0.000000 0.261E-07 + 7 -153.9082442029 0.000000 0.204E-08 -153.7673159733 0.000000 0.116E-08 + 8 -153.9082442061 0.000000 0.696E-10 -153.7673159748 0.000000 0.663E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.478687 GB ] [ VIRT MEM : 9.090607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.603693 s ] [ CPU TIME: 5402.008241 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.465939 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.605797 s ] [ CPU TIME: 5402.159990 s ] <<<<< .. + +* Energy of state 1 -153.9082442061318 +* S^2 of state 1 0.2141372098860417E-09 +* Energy of state 2 -153.7673159748317 +* S^2 of state 2 0.1255074854628764E-10 +* Saved determinants 32150 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.106454 0.9037880 + # Total weight 1.106454 1.834568 + +.. >>>>> [ RES MEM : 3.465954 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.341798 s ] [ CPU TIME: 5436.825760 s ] <<<<< .. + +* Number of generators 30271 + +.. >>>>> [ RES MEM : 3.465954 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.342184 s ] [ CPU TIME: 5436.853705 s ] <<<<< .. + +* Number of selectors 30271 +* Number of comb teeth 97 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9082442061318 +* PT2 Energy denominator -153.7673159748317 + +.. >>>>> [ RES MEM : 3.457973 GB ] [ VIRT MEM : 9.059540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.370442 s ] [ CPU TIME: 5438.854194 s ] <<<<< .. + +* Number of generators 10380 + +.. >>>>> [ RES MEM : 3.457973 GB ] [ VIRT MEM : 9.059540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.370749 s ] [ CPU TIME: 5438.876816 s ] <<<<< .. + +* Number of selectors 10380 +* Number of comb teeth 87 +* pt2_n_tasks_max 2 +* Number of tasks 10678 +* Number of fragmented tasks 298 +* Number of threads for PT2 72 +* Memory (Gb) 0.3698777355253696 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2243916885 0.126E-02 1.1226544286 0.1018833844 16.1105 + 27 -154.2240981959 0.949E-04 1.1194956362 0.1019007369 17.4208 + 29 -154.2241074756 0.108E-03 1.1193405523 0.1019127893 19.2442 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.799416 GB ] [ VIRT MEM : 9.338448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.746185 s ] [ CPU TIME: 6812.066505 s ] <<<<< .. + +* Number of generators 19947 + +.. >>>>> [ RES MEM : 3.799416 GB ] [ VIRT MEM : 9.338448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.746514 s ] [ CPU TIME: 6812.090908 s ] <<<<< .. + +* Number of selectors 19947 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 20308 +* Number of fragmented tasks 361 +* Number of threads for PT2 72 +* Memory (Gb) 0.3703508253768086 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1043256574 0.883E-03 1.1714951004 0.1106728864 10.8658 + 9 -154.1038883132 0.513E-03 1.1697010470 0.1105590537 12.9637 + 14 -154.1040156283 0.317E-03 1.1703858239 0.1105836494 15.1313 +========== ================= =========== =============== =============== ================= + n_d = 45466 + Using pt2-matching weight in selection + # PT2 weight 1.106454 0.9037880 + # Total weight 1.106454 1.834568 + +.. >>>>> [ RES MEM : 3.861366 GB ] [ VIRT MEM : 9.398651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.720750 s ] [ CPU TIME: 7946.550095 s ] <<<<< .. + +* Number of generators 30271 + +.. >>>>> [ RES MEM : 3.861366 GB ] [ VIRT MEM : 9.398651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.721118 s ] [ CPU TIME: 7946.576752 s ] <<<<< .. + +* Number of selectors 30271 +* Number of comb teeth 97 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.9452209 1.057954 + # Total weight 0.9452209 2.147503 +* Correlation ratio 0.4629943550389494 + +Summary at N_det = 32150 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.90824421 -153.76731597 +# Excit. (au) 0.00000000 0.14092823 +# Excit. (eV) 0.00000000 3.83485400 +# PT2 -0.31586327 0.00010754 -0.33669965 0.00031726 +# rPT2 -0.28664997 0.00009759 -0.30317361 0.00028567 +# +# E+PT2 -154.22410748 0.00010754 -154.10401563 0.00031726 +# E+rPT2 -154.19489418 0.00009759 -154.07048958 0.00028567 +# Excit. (au) 0.00000000 0.00015208 0.12009185 0.00033499 +# Excit. (eV) 0.00000000 0.00413841 3.26786689 0.00911553 +# ============ ============================= ============================= + + N_det = 32150 + N_states = 2 + N_sop = 5532 + + * State 1 + < S^2 > = 2.141372098860417E-010 + E = -153.908244206132 + Variance = 1.11934055232239 + PT norm = 0.319237825617938 + PT2 = -0.315863269514546 + rPT2 = -0.286649971377218 + E+PT2 = -154.224107475646 +/- 1.075395111655675E-004 + E+rPT2 = -154.194894177509 +/- 9.759348671628425E-005 + + * State 2 + < S^2 > = 1.255074854628764E-011 + E = -153.767315974832 + Variance = 1.17038582391703 + PT norm = 0.332541199623265 + PT2 = -0.336699653468322 + rPT2 = -0.303173609332367 + E+PT2 = -154.104015628300 +/- 3.172588635961325E-004 + E+rPT2 = -154.070489584164 +/- 2.856685885427374E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.140928231300109 3.83485399986525 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120091847346332 3.26786689152845 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124404593344963 3.38522273351041 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.437781665046 + Vee = 148.938624748967 + Vecp = 0.000000000000000E+000 + T = 153.752340929907 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.073678961771 + Vee = 147.968025709414 + Vecp = 0.000000000000000E+000 + T = 153.499765497485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3528 -154.24701849 + -0.4087 -154.24626001 + -0.4852 -154.26670115 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3531 -154.12429748 0.12272101 3.33941012 + -0.3971 -154.12423930 0.12202071 3.32035403 + -0.4743 -154.13097899 0.13572217 3.69318972 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13415 +* Number of unique beta determinants 13415 + +.. >>>>> [ RES MEM : 3.878338 GB ] [ VIRT MEM : 9.416195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.479736 s ] [ CPU TIME: 8000.259258 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77621 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1426957994699478 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9082472830 0.000002 0.305E-01 -153.7673208477 0.000004 0.285E-01 + 2 -153.9880421563 0.000003 0.231E-02 -153.8403027552 0.000004 0.259E-02 + 3 -153.9892313290 0.000001 0.148E-03 -153.8413727777 0.000001 0.181E-03 + 4 -153.9894016559 0.000000 0.676E-05 -153.8415473598 0.000000 0.784E-05 + 5 -153.9894129839 0.000000 0.307E-06 -153.8415593772 0.000000 0.306E-06 + 6 -153.9894135440 0.000000 0.213E-07 -153.8415598189 0.000000 0.187E-07 + 7 -153.9894135811 0.000000 0.131E-08 -153.8415598434 0.000000 0.801E-09 + 8 -153.9894135834 0.000000 0.658E-10 -153.8415598446 0.000000 0.468E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.952400 GB ] [ VIRT MEM : 9.529343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.530198 s ] [ CPU TIME: 8362.424012 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.921356 GB ] [ VIRT MEM : 9.476601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.534337 s ] [ CPU TIME: 8362.723348 s ] <<<<< .. + +* Energy of state 1 -153.9894135834201 +* S^2 of state 1 0.7998898367871196E-10 +* Energy of state 2 -153.8415598445748 +* S^2 of state 2 0.2046651185960776E-10 +* Saved determinants 77621 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9452209 1.057954 + # Total weight 0.9452209 2.136933 + +.. >>>>> [ RES MEM : 3.885159 GB ] [ VIRT MEM : 9.434471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.940026 s ] [ CPU TIME: 8413.737199 s ] <<<<< .. + +* Number of generators 75248 + +.. >>>>> [ RES MEM : 3.885159 GB ] [ VIRT MEM : 9.434471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.940528 s ] [ CPU TIME: 8413.773868 s ] <<<<< .. + +* Number of selectors 75248 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -153.9894135834201 +* PT2 Energy denominator -153.8415598445748 + +.. >>>>> [ RES MEM : 3.907082 GB ] [ VIRT MEM : 9.453102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.996389 s ] [ CPU TIME: 8417.784959 s ] <<<<< .. + +* Number of generators 24457 + +.. >>>>> [ RES MEM : 3.907082 GB ] [ VIRT MEM : 9.453102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.996728 s ] [ CPU TIME: 8417.810338 s ] <<<<< .. + +* Number of selectors 24457 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 25529 +* Number of fragmented tasks 536 +* Number of threads for PT2 72 +* Memory (Gb) 0.8680456667765974 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2221935597 0.847E-03 0.9045701452 0.0681926599 21.0307 + 20 -154.2220004429 0.380E-03 0.9049914307 0.0680810918 23.1504 + 24 -154.2220668381 0.341E-03 0.9054310885 0.0680930405 25.2084 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.918930 GB ] [ VIRT MEM : 10.309898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.713166 s ] [ CPU TIME: 10245.005996 s ] <<<<< .. + +* Number of generators 50930 + +.. >>>>> [ RES MEM : 4.918930 GB ] [ VIRT MEM : 10.309898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.713569 s ] [ CPU TIME: 10245.035969 s ] <<<<< .. + +* Number of selectors 50930 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 61468 +* Number of fragmented tasks 8446 +* Number of threads for PT2 72 +* Memory (Gb) 0.8694695722311735 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1012952286 0.392E-03 0.9832221343 0.0780039821 9.2115 + 4 -154.1014770369 0.485E-03 0.9834492934 0.0780624269 13.1274 + 5 -154.1012062001 0.480E-03 0.9816774338 0.0780166032 16.2052 +========== ================= =========== =============== =============== ================= + n_d = 109772 + Using pt2-matching weight in selection + # PT2 weight 0.9452209 1.057954 + # Total weight 0.9452209 2.136933 + +.. >>>>> [ RES MEM : 4.964558 GB ] [ VIRT MEM : 10.341312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.243503 s ] [ CPU TIME: 11423.155232 s ] <<<<< .. + +* Number of generators 75248 + +.. >>>>> [ RES MEM : 4.964558 GB ] [ VIRT MEM : 10.341312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.244049 s ] [ CPU TIME: 11423.194821 s ] <<<<< .. + +* Number of selectors 75248 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.7299548 1.369948 + # Total weight 0.7299548 2.767122 +* Correlation ratio 0.6011578838342827 + +Summary at N_det = 77621 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98941358 -153.84155984 +# Excit. (au) 0.00000000 0.14785374 +# Excit. (eV) 0.00000000 4.02330673 +# PT2 -0.23265325 0.00034105 -0.25964636 0.00048041 +# rPT2 -0.21782115 0.00031931 -0.24085562 0.00044564 +# +# E+PT2 -154.22206684 0.00034105 -154.10120620 0.00048041 +# E+rPT2 -154.20723473 0.00031931 -154.08241546 0.00044564 +# Excit. (au) 0.00000000 0.00048232 0.12086064 0.00058916 +# Excit. (eV) 0.00000000 0.01312452 3.28878676 0.01603188 +# ============ ============================= ============================= + + N_det = 77621 + N_states = 2 + N_sop = 10939 + + * State 1 + < S^2 > = 7.998898367871196E-011 + E = -153.989413583420 + Variance = 0.905431088526707 + PT norm = 0.260946432309102 + PT2 = -0.232653254658767 + rPT2 = -0.217821150245737 + E+PT2 = -154.222066838079 +/- 3.410495241301960E-004 + E+rPT2 = -154.207234733666 +/- 3.193069434844507E-004 + + * State 2 + < S^2 > = 2.046651185960776E-011 + E = -153.841559844575 + Variance = 0.981677433778349 + PT norm = 0.279314523788775 + PT2 = -0.259646355550549 + rPT2 = -0.240855618345735 + E+PT2 = -154.101206200125 +/- 4.804117549133919E-004 + E+rPT2 = -154.082415462920 +/- 4.456441148379537E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.147853738845356 4.02330673262135 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120860637953574 3.28878675767624 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124819270745348 3.39650668473049 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.448816629536 + Vee = 148.820169986258 + Vecp = 0.000000000000000E+000 + T = 153.800661279817 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.029728828261 + Vee = 147.788729817088 + Vecp = 0.000000000000000E+000 + T = 153.560867386558 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2866 -154.24628864 + -0.3528 -154.24658657 + -0.4087 -154.24634146 + -0.4852 -154.25785945 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3032 -154.12850833 0.11778031 3.20496664 + -0.3531 -154.12696732 0.11961925 3.25500683 + -0.3971 -154.12619799 0.12014347 3.26927157 + -0.4743 -154.12941282 0.12844664 3.49521234 + =========== =================== =================== =================== + +* Number of unique beta determinants 29116 +* Number of unique alpha determinants 29116 + +.. >>>>> [ RES MEM : 5.024174 GB ] [ VIRT MEM : 10.392685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.624266 s ] [ CPU TIME: 11593.692170 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 187398 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3346656151115894 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9894142137 0.000000 0.220E-01 -153.8415598476 0.000000 0.284E-01 + 2 -154.0546844919 0.000002 0.124E-02 -153.9249584755 0.000004 0.207E-02 + 3 -154.0554172443 0.000000 0.808E-04 -153.9260938938 0.000001 0.139E-03 + 4 -154.0555159605 0.000000 0.355E-05 -153.9262540427 0.000000 0.637E-05 + 5 -154.0555226959 0.000000 0.177E-06 -153.9262641033 0.000000 0.321E-06 + 6 -154.0555230587 0.000000 0.817E-08 -153.9262646860 0.000000 0.143E-07 + 7 -154.0555230755 0.000000 0.475E-09 -153.9262647103 0.000000 0.739E-09 + 8 -154.0555230765 0.000000 0.290E-10 -153.9262647114 0.000000 0.396E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.214550 GB ] [ VIRT MEM : 10.671444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.891313 s ] [ CPU TIME: 12675.734654 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.139233 GB ] [ VIRT MEM : 10.545460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.901138 s ] [ CPU TIME: 12676.440544 s ] <<<<< .. + +* Energy of state 1 -154.0555230764703 +* S^2 of state 1 0.2010006958474792E-10 +* Energy of state 2 -153.9262647114413 +* S^2 of state 2 0.2648180058430479E-10 +* Saved determinants 187398 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7299548 1.369948 + # Total weight 0.7299548 2.768915 + +.. >>>>> [ RES MEM : 5.058895 GB ] [ VIRT MEM : 10.461964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.146261 s ] [ CPU TIME: 12755.299296 s ] <<<<< .. + +* Number of generators 183777 + +.. >>>>> [ RES MEM : 5.058895 GB ] [ VIRT MEM : 10.461964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.147498 s ] [ CPU TIME: 12755.386108 s ] <<<<< .. + +* Number of selectors 183777 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.0555230764703 +* PT2 Energy denominator -153.9262647114413 + +.. >>>>> [ RES MEM : 5.085468 GB ] [ VIRT MEM : 10.489807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.351088 s ] [ CPU TIME: 12769.747190 s ] <<<<< .. + +* Number of generators 47941 + +.. >>>>> [ RES MEM : 5.085468 GB ] [ VIRT MEM : 10.489807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.351846 s ] [ CPU TIME: 12769.801494 s ] <<<<< .. + +* Number of selectors 47941 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 61673 +* Number of fragmented tasks 11272 +* Number of threads for PT2 72 +* Memory (Gb) 2.070196595303714 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2245172320 0.327E-03 0.7209404515 0.0450950203 21.9355 + 11 -154.2254728181 0.634E-03 0.7233489434 0.0453457771 23.7755 + 14 -154.2252697393 0.489E-03 0.7227547384 0.0452998784 24.9439 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.442089 GB ] [ VIRT MEM : 10.460621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.254069 s ] [ CPU TIME: 14583.481488 s ] <<<<< .. + +* Number of generators 136237 + +.. >>>>> [ RES MEM : 5.442089 GB ] [ VIRT MEM : 10.460621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.254673 s ] [ CPU TIME: 14583.524921 s ] <<<<< .. + +* Number of selectors 136237 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 180968 +* Number of fragmented tasks 17982 +* Number of threads for PT2 72 +* Memory (Gb) 2.074907142631710 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1042542432 0.151E-02 0.7452780698 0.0483467431 20.7163 + 5 -154.1041830225 0.554E-03 0.7458145690 0.0482714655 24.0341 + 6 -154.1043489142 0.531E-03 0.7471784074 0.0483014974 28.8101 + 8 -154.1040509153 0.424E-03 0.7446443733 0.0482782265 41.4783 + 14 -154.1041964213 0.277E-03 0.7451729809 0.0483266602 43.8523 + 17 -154.1042642386 0.239E-03 0.7448186235 0.0483680699 45.6061 + 19 -154.1043422274 0.250E-03 0.7459198441 0.0483459033 48.6066 + 20 -154.1044259304 0.251E-03 0.7465122109 0.0483598949 53.3404 + 23 -154.1044002147 0.218E-03 0.7472049772 0.0483213361 56.8691 +========== ================= =========== =============== =============== ================= + n_d = 265020 + Using pt2-matching weight in selection + # PT2 weight 0.7299548 1.369948 + # Total weight 0.7299548 2.768915 + +.. >>>>> [ RES MEM : 5.814880 GB ] [ VIRT MEM : 10.831646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.135596 s ] [ CPU TIME: 18697.182462 s ] <<<<< .. + +* Number of generators 183777 + +.. >>>>> [ RES MEM : 5.814880 GB ] [ VIRT MEM : 10.831646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.136320 s ] [ CPU TIME: 18697.234335 s ] <<<<< .. + +* Number of selectors 183777 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 0.6678963 1.497238 + # Total weight 0.6678963 3.026193 +* Correlation ratio 0.7083571340840880 + +Summary at N_det = 187398 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.05552308 -153.92626471 +# Excit. (au) 0.00000000 0.12925837 +# Excit. (eV) 0.00000000 3.51730064 +# PT2 -0.16974666 0.00048862 -0.17813550 0.00021764 +# rPT2 -0.16239040 0.00046744 -0.16992452 0.00020761 +# +# E+PT2 -154.22526974 0.00048862 -154.10440021 0.00021764 +# E+rPT2 -154.21791347 0.00046744 -154.09618923 0.00020761 +# Excit. (au) 0.00000000 0.00069101 0.12086952 0.00053490 +# Excit. (eV) 0.00000000 0.01880339 3.28902858 0.01455529 +# ============ ============================= ============================= + + N_det = 187398 + N_states = 2 + N_sop = 22189 + + * State 1 + < S^2 > = 2.010006958474792E-011 + E = -154.055523076470 + Variance = 0.722754738413635 + PT norm = 0.212837680831733 + PT2 = -0.169746662805766 + rPT2 = -0.162390397546531 + E+PT2 = -154.225269739276 +/- 4.886188416685848E-004 + E+rPT2 = -154.217913474017 +/- 4.674436989555457E-004 + + * State 2 + < S^2 > = 2.648180058430479E-011 + E = -153.926264711441 + Variance = 0.747204977216354 + PT norm = 0.219821145689131 + PT2 = -0.178135503261009 + rPT2 = -0.169924523262171 + E+PT2 = -154.104400214702 +/- 2.176376730165249E-004 + E+rPT2 = -154.096189234704 +/- 2.076058795367378E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.129258365028988 3.51730064001078 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120869524573746 3.28902857502253 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.121724239313352 3.31228655681711 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.495673672471 + Vee = 148.751325681189 + Vecp = 0.000000000000000E+000 + T = 153.850253134771 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.013961199904 + Vee = 147.624938283737 + Vecp = 0.000000000000000E+000 + T = 153.624186424685 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2178 -154.24919800 + -0.2866 -154.24780734 + -0.3528 -154.24748723 + -0.4087 -154.24714604 + -0.4852 -154.25423298 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2409 -154.12918607 0.12001193 3.26569228 + -0.3032 -154.12893851 0.11886883 3.23458691 + -0.3531 -154.12815729 0.11932994 3.24713442 + -0.3971 -154.12754985 0.11959619 3.25437929 + -0.4743 -154.12904668 0.12518630 3.40649408 + =========== =================== =================== =================== + +* Number of unique beta determinants 65073 +* Number of unique alpha determinants 65073 + +.. >>>>> [ RES MEM : 5.943665 GB ] [ VIRT MEM : 10.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.390913 s ] [ CPU TIME: 19360.773932 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 452434 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7923798039555550 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0555234955 0.000000 0.173E-01 -153.9262647868 0.000000 0.212E-01 + 2 -154.1114769872 0.000001 0.802E-03 -153.9939075153 0.000003 0.103E-02 + 3 -154.1120590270 0.000000 0.694E-04 -153.9947092046 0.000000 0.108E-03 + 4 -154.1121377538 0.000000 0.195E-05 -153.9948120696 0.000000 0.259E-05 + 5 -154.1121416520 0.000000 0.126E-06 -153.9948163406 0.000000 0.287E-06 + 6 -154.1121419156 0.000000 0.702E-08 -153.9948166381 0.000000 0.124E-07 + 7 -154.1121419293 0.000000 0.328E-09 -153.9948166630 0.000000 0.686E-09 + 8 -154.1121419299 0.000000 0.190E-10 -153.9948166641 0.000000 0.538E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.381046 GB ] [ VIRT MEM : 11.544884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.871311 s ] [ CPU TIME: 24349.939685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.996761 GB ] [ VIRT MEM : 11.038036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.917191 s ] [ CPU TIME: 24353.235638 s ] <<<<< .. + +* Energy of state 1 -154.1121419299435 +* S^2 of state 1 0.6061507674985379E-11 +* Energy of state 2 -153.9948166641198 +* S^2 of state 2 0.1090911111989772E-09 +* Saved determinants 452434 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6678963 1.497238 + # Total weight 0.6678963 3.039740 + +.. >>>>> [ RES MEM : 5.928596 GB ] [ VIRT MEM : 10.966110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 357.935990 s ] [ CPU TIME: 24467.155629 s ] <<<<< .. + +* Number of generators 446028 + +.. >>>>> [ RES MEM : 5.928596 GB ] [ VIRT MEM : 10.966110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 357.937309 s ] [ CPU TIME: 24467.251013 s ] <<<<< .. + +* Number of selectors 446028 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.1121419299435 +* PT2 Energy denominator -153.9948166641198 + +.. >>>>> [ RES MEM : 6.081593 GB ] [ VIRT MEM : 11.122574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.316082 s ] [ CPU TIME: 24494.453718 s ] <<<<< .. + +* Number of generators 97545 + +.. >>>>> [ RES MEM : 6.081593 GB ] [ VIRT MEM : 11.122574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.316624 s ] [ CPU TIME: 24494.493402 s ] <<<<< .. + +* Number of selectors 97545 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 140110 +* Number of fragmented tasks 17485 +* Number of threads for PT2 72 +* Memory (Gb) 4.972220816276968 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2307343229 0.129E-02 0.5631635349 0.0282135968 21.0003 + 5 -154.2308563425 0.696E-03 0.5632261833 0.0282488708 22.8321 + 7 -154.2309220147 0.497E-03 0.5630324068 0.0282690556 25.9828 + 8 -154.2309004917 0.513E-03 0.5621866687 0.0282812215 27.9538 + 9 -154.2308933065 0.450E-03 0.5626613582 0.0282600634 35.4529 + 12 -154.2307817923 0.413E-03 0.5618533294 0.0282455773 36.9168 + 13 -154.2308149298 0.381E-03 0.5613021614 0.0282876211 40.3411 + 15 -154.2307765009 0.329E-03 0.5609935526 0.0282820258 41.4688 + 17 -154.2309101053 0.258E-03 0.5622169021 0.0282942050 42.5789 + 18 -154.2309032019 0.243E-03 0.5621267029 0.0282946436 44.6058 + 19 -154.2308021822 0.251E-03 0.5615937845 0.0282680168 47.1448 + 20 -154.2308113383 0.238E-03 0.5616528937 0.0282664750 53.0878 + 25 -154.2307777749 0.210E-03 0.5617111614 0.0282585994 55.2609 + 27 -154.2309563350 0.235E-03 0.5628435160 0.0282868847 58.7805 + 28 -154.2309445737 0.249E-03 0.5629528676 0.0282782822 60.3790 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.738838 GB ] [ VIRT MEM : 11.408161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.486255 s ] [ CPU TIME: 29020.391173 s ] <<<<< .. + +* Number of generators 349404 + +.. >>>>> [ RES MEM : 6.738838 GB ] [ VIRT MEM : 11.408161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.487340 s ] [ CPU TIME: 29020.468474 s ] <<<<< .. + +* Number of selectors 349404 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* Number of tasks 514340 +* Number of fragmented tasks 32084 +* Number of threads for PT2 72 +* Memory (Gb) 4.985631559342146 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1107107560 0.120E-02 0.5484507867 0.0276093571 42.8395 + 4 -154.1103318637 0.905E-03 0.5451786653 0.0275874293 55.1675 + 6 -154.1108927495 0.640E-03 0.5488897426 0.0276849328 58.3016 + 7 -154.1106541909 0.591E-03 0.5481074624 0.0276215264 60.1308 + 8 -154.1111050769 0.711E-03 0.5509508494 0.0277150846 64.8563 + 9 -154.1108956190 0.651E-03 0.5486115598 0.0277297874 73.0763 + 10 -154.1104835976 0.719E-03 0.5461482209 0.0276643379 78.5623 + 12 -154.1108739805 0.661E-03 0.5498348983 0.0276917746 85.7563 + 13 -154.1107320871 0.592E-03 0.5489578656 0.0276626979 93.5545 + 14 -154.1108380693 0.558E-03 0.5492185126 0.0276942152 94.7653 + 15 -154.1111350819 0.601E-03 0.5504575317 0.0277681891 101.8170 + 17 -154.1111089783 0.596E-03 0.5495339625 0.0277967925 110.6874 + 18 -154.1112051070 0.570E-03 0.5494608956 0.0278350442 114.8813 + 19 -154.1109679487 0.590E-03 0.5480700729 0.0277945264 125.4324 + 23 -154.1110009549 0.491E-03 0.5485489274 0.0277777515 130.5793 + 28 -154.1110989842 0.406E-03 0.5497216018 0.0277782065 147.5903 + 32 -154.1111919241 0.378E-03 0.5501173604 0.0278008379 150.8403 + 33 -154.1112680069 0.374E-03 0.5503302885 0.0278248885 153.6578 + 34 -154.1112352815 0.364E-03 0.5500787401 0.0278212422 155.0133 + 35 -154.1113019906 0.360E-03 0.5504549669 0.0278316614 173.1993 + 39 -154.1115025766 0.343E-03 0.5511803860 0.0278857199 174.4946 + 41 -154.1114533503 0.332E-03 0.5508219479 0.0278803809 179.1513 + 42 -154.1114139523 0.327E-03 0.5505603531 0.0278726282 184.4423 + 45 -154.1114125964 0.307E-03 0.5505704406 0.0278696539 198.3353 + 50 -154.1113474309 0.271E-03 0.5505496062 0.0278403207 205.3054 + 52 -154.1113864616 0.262E-03 0.5507927861 0.0278489896 207.1953 + 54 -154.1113922758 0.255E-03 0.5508725495 0.0278472931 208.5253 + 55 -154.1114128400 0.251E-03 0.5511532828 0.0278448023 219.7604 + 59 -154.1115481273 0.232E-03 0.5517966338 0.0278748857 222.2879 + 60 -154.1115448103 0.228E-03 0.5515917499 0.0278807682 224.0920 + 61 -154.1115474130 0.224E-03 0.5516792135 0.0278782102 231.7473 + 63 -154.1116401481 0.227E-03 0.5520999887 0.0279000796 233.3318 + 69 -154.1116968763 0.215E-03 0.5526155479 0.0279064395 247.2426 + 71 -154.1116784808 0.210E-03 0.5525513840 0.0279031521 255.4652 +========== ================= =========== =============== =============== ================= + n_d = 639838 + Using pt2-matching weight in selection + # PT2 weight 0.6678963 1.497238 + # Total weight 0.6678963 3.039740 + +.. >>>>> [ RES MEM : 6.885193 GB ] [ VIRT MEM : 11.244133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.984422 s ] [ CPU TIME: 47380.848697 s ] <<<<< .. + +* Number of generators 446028 + +.. >>>>> [ RES MEM : 6.885193 GB ] [ VIRT MEM : 11.244133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.985709 s ] [ CPU TIME: 47380.941729 s ] <<<<< .. + +* Number of selectors 446028 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 0.7711565 1.296754 + # Total weight 0.7711565 2.632710 +* Correlation ratio 0.7960813682721450 + +Summary at N_det = 452434 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11214193 -153.99481666 +# Excit. (au) 0.00000000 0.11732527 +# Excit. (eV) 0.00000000 3.19258434 +# PT2 -0.11880264 0.00024871 -0.11689279 0.00020814 +# rPT2 -0.11553550 0.00024187 -0.11371865 0.00020249 +# +# E+PT2 -154.23094457 0.00024871 -154.11170946 0.00020814 +# E+rPT2 -154.22767743 0.00024187 -154.10853531 0.00020249 +# Excit. (au) 0.00000000 0.00035173 0.11923512 0.00032432 +# Excit. (eV) 0.00000000 0.00957108 3.24455410 0.00882510 +# ============ ============================= ============================= + + N_det = 452434 + N_states = 2 + N_sop = 48366 + + * State 1 + < S^2 > = 6.061507674985379E-012 + E = -154.112141929944 + Variance = 0.562952867608588 + PT norm = 0.168161476691434 + PT2 = -0.118802643729816 + rPT2 = -0.115535498299804 + E+PT2 = -154.230944573673 +/- 2.487110827785556E-004 + E+rPT2 = -154.227677428243 +/- 2.418713757486228E-004 + + * State 2 + < S^2 > = 1.090911111989772E-010 + E = -153.994816664120 + Variance = 0.552634280848385 + PT norm = 0.167069528121547 + PT2 = -0.116892791247464 + rPT2 = -0.113718650436558 + E+PT2 = -154.111709455367 +/- 2.081440867226291E-004 + E+rPT2 = -154.108535314556 +/- 2.024920817258775E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.117325265823695 3.19258434437545 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.119235118306048 3.24455409779915 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.119142113686934 3.24202331221896 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.529645720301 + Vee = 148.691062589604 + Vecp = 0.000000000000000E+000 + T = 153.887869420713 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.051527758456 + Vee = 147.553022205561 + Vecp = 0.000000000000000E+000 + T = 153.665117108735 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1624 -154.25175353 + -0.2178 -154.25059903 + -0.2866 -154.24931608 + -0.3528 -154.24873506 + -0.4087 -154.24829141 + -0.4852 -154.25288178 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1699 -154.13351455 0.11823898 3.21744787 + -0.2409 -154.13154772 0.11905131 3.23955229 + -0.3032 -154.13076596 0.11855012 3.22591447 + -0.3531 -154.12999551 0.11873955 3.23106888 + -0.3971 -154.12937927 0.11891215 3.23576563 + -0.4743 -154.12998135 0.12290043 3.34429244 + =========== =================== =================== =================== + +* Number of unique beta determinants 135118 +* Number of unique alpha determinants 135118 + +.. >>>>> [ RES MEM : 6.896091 GB ] [ VIRT MEM : 11.215504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 716.859810 s ] [ CPU TIME: 50006.152150 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1092283 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.847873490303755 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1121419369 0.000000 0.101E-01 -153.9948166848 0.000000 0.946E-02 + 2 -154.1456685647 0.000001 0.234E-03 -154.0259874981 0.000002 0.103E-02 + 3 -154.1459883143 0.000000 0.444E-04 -154.0268310901 0.000000 0.115E-03 + 4 -154.1460187807 0.000000 0.138E-05 -154.0272529012 0.000000 0.840E-04 + 5 -154.1460213293 0.000000 0.125E-06 -154.0273397580 0.000000 0.236E-05 + 6 -154.1460215211 0.000000 0.933E-08 -154.0273445877 0.000000 0.197E-06 + 7 -154.1460215390 0.000000 0.613E-09 -154.0273449191 0.000000 0.974E-08 + 8 -154.1460215402 0.000000 0.429E-10 -154.0273449391 0.000000 0.734E-09 + 9 -154.1460215403 0.000000 0.252E-11 -154.0273449404 0.000000 0.683E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.574474 GB ] [ VIRT MEM : 12.137348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1037.054673 s ] [ CPU TIME: 72629.322939 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.597923 GB ] [ VIRT MEM : 10.915169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1037.180360 s ] [ CPU TIME: 72635.358772 s ] <<<<< .. + +* Energy of state 1 -154.1460215402828 +* S^2 of state 1 0.2149654842112860E-12 +* Energy of state 2 -154.0273449404435 +* S^2 of state 2 0.4357830697042990E-09 +* Saved determinants 1092283 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7711565 1.296754 + # Total weight 0.7711565 2.683101 + +.. >>>>> [ RES MEM : 6.283821 GB ] [ VIRT MEM : 10.572590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.117256 s ] [ CPU TIME: 72866.721487 s ] <<<<< .. + +* Number of generators 1077893 + +.. >>>>> [ RES MEM : 6.283821 GB ] [ VIRT MEM : 10.572590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.119912 s ] [ CPU TIME: 72866.910208 s ] <<<<< .. + +* Number of selectors 1077893 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 +* PT2 Energy denominator -154.1460215402828 +* PT2 Energy denominator -154.0273449404435 + +.. >>>>> [ RES MEM : 6.656281 GB ] [ VIRT MEM : 10.943577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1055.271469 s ] [ CPU TIME: 72940.971941 s ] <<<<< .. + +* Number of generators 202941 + +.. >>>>> [ RES MEM : 6.656281 GB ] [ VIRT MEM : 10.943577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1055.272235 s ] [ CPU TIME: 72941.027591 s ] <<<<< .. + +* Number of selectors 202941 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* Number of tasks 293486 +* Number of fragmented tasks 22985 +* Number of threads for PT2 72 +* Memory (Gb) 11.97752660911530 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2366123154 0.150E-02 0.4761926418 0.0188786295 46.6392 + 6 -154.2363155122 0.158E-02 0.4740916431 0.0189190359 52.2362 + 8 -154.2362035325 0.140E-02 0.4729573476 0.0189118380 56.6992 + 9 -154.2363352643 0.123E-02 0.4737986949 0.0189369180 61.7622 + 10 -154.2362457947 0.110E-02 0.4731292186 0.0189237580 63.8462 + 12 -154.2362715272 0.929E-03 0.4726133192 0.0189576261 78.8242 + 15 -154.2364305283 0.736E-03 0.4727449495 0.0190144777 79.8681 + 16 -154.2365761514 0.704E-03 0.4739940092 0.0190342550 81.2261 + 17 -154.2364801871 0.667E-03 0.4737692047 0.0190044992 83.3936 + 18 -154.2365048870 0.629E-03 0.4736653285 0.0190193383 86.9112 + 19 -154.2363599598 0.613E-03 0.4732308816 0.0189773815 90.0380 + 20 -154.2362416324 0.593E-03 0.4724172797 0.0189577453 93.7812 + 22 -154.2364587462 0.561E-03 0.4732029489 0.0190164772 100.1292 + 24 -154.2362776488 0.545E-03 0.4722777429 0.0189764055 105.4987 + 26 -154.2362165123 0.458E-03 0.4719076519 0.0189661003 106.6122 + 27 -154.2362009558 0.441E-03 0.4719226116 0.0189590223 113.6262 + 29 -154.2362659845 0.418E-03 0.4718787834 0.0189841261 122.0072 + 31 -154.2362538435 0.393E-03 0.4718664381 0.0189796662 127.1711 + 33 -154.2364879780 0.409E-03 0.4731847078 0.0190279666 131.8252 + 34 -154.2365863103 0.411E-03 0.4735757069 0.0190535219 145.8951 + 39 -154.2364806615 0.357E-03 0.4732163849 0.0190216867 147.6193 + 41 -154.2364046470 0.344E-03 0.4727210666 0.0190103889 155.7642 + 42 -154.2364343355 0.337E-03 0.4727465834 0.0190205886 157.0188 + 43 -154.2363911270 0.332E-03 0.4723280367 0.0190181799 161.0212 + 47 -154.2363357614 0.308E-03 0.4718567171 0.0190109927 168.4381 + 49 -154.2363067677 0.301E-03 0.4717563568 0.0190025808 173.1832 + 50 -154.2363847415 0.306E-03 0.4721643389 0.0190187091 174.5772 + 51 -154.2364780602 0.280E-03 0.4724226397 0.0190468603 177.0782 + 52 -154.2363802267 0.292E-03 0.4717739905 0.0190308138 180.7442 + 53 -154.2364262800 0.290E-03 0.4722483449 0.0190324485 193.1911 + 62 -154.2365790000 0.254E-03 0.4733293274 0.0190534534 196.0472 + 63 -154.2365679769 0.250E-03 0.4732782614 0.0190510220 201.2502 + 68 -154.2365343877 0.238E-03 0.4726524990 0.0190607110 207.1611 + 69 -154.2364865716 0.239E-03 0.4721607801 0.0190592115 208.2212 + 71 -154.2365338522 0.237E-03 0.4725711974 0.0190642299 211.7661 + 73 -154.2365661973 0.232E-03 0.4727179966 0.0190709675 217.5702 + 76 -154.2366016835 0.224E-03 0.4731865142 0.0190690280 220.7662 + 77 -154.2366204903 0.222E-03 0.4733388456 0.0190707893 225.5732 + 80 -154.2365630368 0.230E-03 0.4731507753 0.0190555584 228.5802 + 84 -154.2365846155 0.224E-03 0.4731300045 0.0190625205 237.7752 + 87 -154.2365818460 0.217E-03 0.4731693011 0.0190604749 244.9042 + 91 -154.2364899126 0.212E-03 0.4726199202 0.0190434918 247.7811 + 92 -154.2365248672 0.213E-03 0.4729099633 0.0190470826 253.5672 + 93 -154.2365310498 0.210E-03 0.4729121388 0.0190491392 254.9802 + 97 -154.2365008321 0.204E-03 0.4726892497 0.0190463524 261.8333 + 99 -154.2365271354 0.200E-03 0.4728837230 0.0190499002 266.4651 + 104 -154.2364554185 0.195E-03 0.4726311904 0.0190324019 270.0201 + 106 -154.2364848715 0.193E-03 0.4728311276 0.0190374542 272.1191 + 110 -154.2364526209 0.188E-03 0.4726700254 0.0190303333 279.0752 + 113 -154.2364541798 0.176E-03 0.4728103091 0.0190271894 280.6651 + 114 -154.2364481426 0.174E-03 0.4727557539 0.0190267336 286.2911 + 117 -154.2364681657 0.172E-03 0.4729012564 0.0190298573 287.5558 + 119 -154.2364627698 0.169E-03 0.4729457143 0.0190270682 291.5939 + 123 -154.2364502707 0.164E-03 0.4728594324 0.0190243921 297.6819 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.846252 GB ] [ VIRT MEM : 12.193726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.356249 s ] [ CPU TIME: 94345.258382 s ] <<<<< .. + +* Number of generators 876897 + +.. >>>>> [ RES MEM : 7.846252 GB ] [ VIRT MEM : 12.193726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.358544 s ] [ CPU TIME: 94345.423994 s ] <<<<< .. + +* Number of selectors 876897 +* Number of comb teeth 100 +* pt2_n_tasks_max 88 +* Number of tasks 1334446 +* Number of fragmented tasks 43102 +* Number of threads for PT2 72 +* Memory (Gb) 12.01341667469591 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1208976363 0.998E-03 0.4863268654 0.0198654438 121.4720 + 4 -154.1197117628 0.146E-02 0.4787582013 0.0196657154 140.8204 + 6 -154.1201988326 0.903E-03 0.4827856474 0.0197467444 185.4920 + 9 -154.1196064995 0.933E-03 0.4782170290 0.0197125542 187.4491 + 10 -154.1193612886 0.825E-03 0.4762600338 0.0196832906 209.9312 + 11 -154.1192381443 0.755E-03 0.4752649249 0.0196698668 212.4127 + 12 -154.1191028426 0.701E-03 0.4743635209 0.0196544115 221.1160 + 13 -154.1190827992 0.596E-03 0.4742499365 0.0196490282 224.8660 + 14 -154.1190885868 0.551E-03 0.4745960073 0.0196419704 242.9980 + 17 -154.1192287863 0.514E-03 0.4753060440 0.0196757652 256.5350 + 18 -154.1193617104 0.483E-03 0.4755126153 0.0197142391 267.6910 + 19 -154.1192496700 0.470E-03 0.4751292805 0.0196859336 298.2250 + 22 -154.1190403332 0.489E-03 0.4738299992 0.0196355316 304.8180 + 23 -154.1190453678 0.461E-03 0.4742114363 0.0196233559 312.3820 + 24 -154.1190041204 0.443E-03 0.4740434352 0.0196170721 350.0770 + 28 -154.1193990398 0.527E-03 0.4775922564 0.0196457767 362.4410 + 29 -154.1194593309 0.512E-03 0.4779017822 0.0196559450 371.2950 + 30 -154.1194304198 0.495E-03 0.4773424924 0.0196663988 386.6150 + 33 -154.1193835779 0.472E-03 0.4775403184 0.0196439970 419.7100 + 37 -154.1192948262 0.436E-03 0.4771384314 0.0196195426 427.9550 + 39 -154.1193407036 0.414E-03 0.4772725845 0.0196315123 430.5950 + 40 -154.1194388914 0.401E-03 0.4775228392 0.0196614911 437.3893 + 41 -154.1194643825 0.392E-03 0.4776698326 0.0196655021 448.6001 + 42 -154.1194212259 0.385E-03 0.4773119140 0.0196603549 520.7530 + 51 -154.1194139738 0.303E-03 0.4771531389 0.0196603218 534.9380 + 54 -154.1193860253 0.287E-03 0.4768559049 0.0196548856 570.4070 + 61 -154.1192985412 0.277E-03 0.4767379824 0.0196249145 577.1940 + 63 -154.1192806474 0.269E-03 0.4765952878 0.0196211778 606.2988 + 69 -154.1192944776 0.244E-03 0.4767350710 0.0196195627 614.2380 + 74 -154.1192641526 0.236E-03 0.4766343933 0.0196111239 637.0240 + 75 -154.1192582395 0.233E-03 0.4765900959 0.0196098074 650.6960 + 78 -154.1191943914 0.218E-03 0.4760820482 0.0196032038 666.0110 + 79 -154.1191950124 0.216E-03 0.4761818254 0.0196001354 672.2731 + 82 -154.1191600535 0.211E-03 0.4756842132 0.0196025229 699.1920 + 84 -154.1191867918 0.207E-03 0.4758454729 0.0196060600 711.8940 + 86 -154.1192125404 0.204E-03 0.4760297401 0.0196093122 725.5760 + 91 -154.1192216060 0.196E-03 0.4758532059 0.0196176598 726.6660 + 93 -154.1192278205 0.191E-03 0.4758981827 0.0196170813 757.7670 + 97 -154.1191842781 0.187E-03 0.4756598570 0.0196094024 771.5840 + 100 -154.1191815187 0.183E-03 0.4756028617 0.0196090741 780.0721 + 101 -154.1191904542 0.181E-03 0.4756668045 0.0196112967 785.2400 + 104 -154.1191911312 0.176E-03 0.4755299927 0.0196154045 789.2690 + 105 -154.1191708764 0.176E-03 0.4753071798 0.0196155238 832.9514 +========== ================= =========== =============== =============== ================= + n_d = 1544721 + Using pt2-matching weight in selection + # PT2 weight 0.7711565 1.296754 + # Total weight 0.7711565 2.683101 + +.. >>>>> [ RES MEM : 7.493259 GB ] [ VIRT MEM : 11.576122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2194.471879 s ] [ CPU TIME: 154010.881403 s ] <<<<< .. + +* Number of generators 1077893 + +.. >>>>> [ RES MEM : 7.493259 GB ] [ VIRT MEM : 11.576122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2194.474540 s ] [ CPU TIME: 154011.070473 s ] <<<<< .. + +* Number of selectors 1077893 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 + Using pt2-matching weight in selection + # PT2 weight 0.9164909 1.091118 + # Total weight 0.9164909 2.257623 +* Correlation ratio 0.8453084932034587 + +Summary at N_det = 1092283 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14602154 -154.02734494 +# Excit. (au) 0.00000000 0.11867660 +# Excit. (eV) 0.00000000 3.22935603 +# PT2 -0.09042873 0.00016425 -0.09176518 0.00016370 +# rPT2 -0.08874050 0.00016119 -0.09000137 0.00016055 +# +# E+PT2 -154.23645027 0.00016425 -154.11911012 0.00016370 +# E+rPT2 -154.23476204 0.00016119 -154.11734631 0.00016055 +# Excit. (au) 0.00000000 0.00023229 0.11734015 0.00023190 +# Excit. (eV) 0.00000000 0.00632096 3.19298931 0.00631021 +# ============ ============================= ============================= + + N_det = 1092283 + N_states = 2 + N_sop = 104686 + + * State 1 + < S^2 > = 2.149654842112860E-013 + E = -154.146021540283 + Variance = 0.472859432350758 + PT norm = 0.137928938717513 + PT2 = -9.042873044824951E-002 + rPT2 = -8.874049644554917E-002 + E+PT2 = -154.236450270731 +/- 1.642543572558187E-004 + E+rPT2 = -154.234762036728 +/- 1.611878562706074E-004 + + * State 2 + < S^2 > = 4.357830697042990E-010 + E = -154.027344940443 + Variance = 0.475104173479130 + PT norm = 0.139991339468752 + PT2 = -9.176518216621372E-002 + rPT2 = -9.000137348782000E-002 + E+PT2 = -154.119110122610 +/- 1.636954627708880E-004 + E+rPT2 = -154.117346313931 +/- 1.605490899197341E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.118676599839375 3.22935603027103 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.117340148121411 3.19298931248155 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.117415722797119 3.19504580495828 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.543175832946 + Vee = 148.650510724395 + Vecp = 0.000000000000000E+000 + T = 153.908071788227 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.305100691809 + Vee = 147.725910178373 + Vecp = 0.000000000000000E+000 + T = 153.713273792951 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1155 -154.25822506 + -0.1624 -154.25446375 + -0.2178 -154.25270446 + -0.2866 -154.25120751 + -0.3528 -154.25039624 + -0.4087 -154.24982672 + -0.4852 -154.25299868 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1137 -154.15078194 0.10744312 2.92367723 + -0.1699 -154.13931336 0.11515039 3.13340303 + -0.2409 -154.13567950 0.11702496 3.18441256 + -0.3032 -154.13417764 0.11702987 3.18454628 + -0.3531 -154.13311839 0.11727785 3.19129406 + -0.3971 -154.13232200 0.11750472 3.19746765 + -0.4743 -154.13234455 0.12065414 3.28316763 + =========== =================== =================== =================== + +* Number of unique beta determinants 293338 +* Number of unique alpha determinants 293338 + +.. >>>>> [ RES MEM : 7.284798 GB ] [ VIRT MEM : 11.720039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.581647 s ] [ CPU TIME: 162464.635699 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2637040 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.363941829651594 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1460215507 0.000000 0.306E-02 -154.0273449407 0.000000 0.273E-02 + 2 -154.1565660788 0.000000 0.241E-03 -154.0365893563 0.000001 0.730E-03 + 3 -154.1568318226 0.000000 0.408E-04 -154.0370993275 0.000000 0.114E-03 + 4 -154.1568973027 0.000000 0.139E-04 -154.0375875412 0.000000 0.141E-03 + 5 -154.1569149573 0.000000 0.445E-06 -154.0377591012 0.000000 0.477E-05 + 6 -154.1569160493 0.000000 0.458E-07 -154.0377696398 0.000000 0.664E-06 + 7 -154.1569161608 0.000000 0.378E-08 -154.0377706424 0.000000 0.422E-07 + 8 -154.1569161692 0.000000 0.360E-09 -154.0377707313 0.000000 0.428E-08 + 9 -154.1569161700 0.000000 0.260E-10 -154.0377707387 0.000000 0.297E-09 + 10 -154.1569161700 0.000000 0.180E-11 -154.0377707393 0.000000 0.476E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.831440 GB ] [ VIRT MEM : 14.728935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3477.693124 s ] [ CPU TIME: 243833.598401 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.962952 GB ] [ VIRT MEM : 11.387596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3478.067568 s ] [ CPU TIME: 243840.479536 s ] <<<<< .. + +* Energy of state 1 -154.1569161700490 +* S^2 of state 1 0.2522826261661291E-11 +* Energy of state 2 -154.0377707392720 +* S^2 of state 2 0.3121843247378166E-08 +* Saved determinants 2637040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9164909 1.091118 + # Total weight 0.9164909 2.321625 + +.. >>>>> [ RES MEM : 6.897476 GB ] [ VIRT MEM : 11.325016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3519.095586 s ] [ CPU TIME: 244312.819070 s ] <<<<< .. + +* Number of generators 2579802 + +.. >>>>> [ RES MEM : 6.897476 GB ] [ VIRT MEM : 11.325016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3519.101746 s ] [ CPU TIME: 244313.256100 s ] <<<<< .. + +* Number of selectors 2579802 +* Number of comb teeth 100 +* pt2_n_tasks_max 258 +* PT2 Energy denominator -154.1569161700490 +* PT2 Energy denominator -154.0377707392720 + +.. >>>>> [ RES MEM : 7.819866 GB ] [ VIRT MEM : 12.251808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3521.935064 s ] [ CPU TIME: 244461.884013 s ] <<<<< .. + +* Number of generators 595744 + +.. >>>>> [ RES MEM : 7.819866 GB ] [ VIRT MEM : 12.251808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3521.936757 s ] [ CPU TIME: 244462.004716 s ] <<<<< .. + +* Number of selectors 595744 +* Number of comb teeth 100 +* pt2_n_tasks_max 60 +* Number of tasks 816199 +* Number of fragmented tasks 25109 +* Number of threads for PT2 72 +* Memory (Gb) 27.93371335744858 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2410230507 0.987E-03 0.4535353671 0.0169506017 90.4221 + 4 -154.2399836324 0.133E-02 0.4477941559 0.0167303962 104.4133 + 5 -154.2397176808 0.104E-02 0.4469968018 0.0166409156 131.4040 + 8 -154.2395448838 0.871E-03 0.4465124318 0.0165812608 143.1770 + 9 -154.2398157949 0.814E-03 0.4480975685 0.0166178835 169.3010 + 12 -154.2398012452 0.658E-03 0.4464392228 0.0166647785 179.2050 + 13 -154.2399330098 0.619E-03 0.4479035978 0.0166703742 181.6251 + 14 -154.2400663263 0.588E-03 0.4488122896 0.0167100358 212.8570 + 17 -154.2400221742 0.512E-03 0.4482989452 0.0167149907 216.0770 + 19 -154.2400765018 0.577E-03 0.4483217090 0.0167262734 238.9620 + 22 -154.2399410940 0.520E-03 0.4484111151 0.0166704086 248.7761 + 25 -154.2399220734 0.486E-03 0.4482974650 0.0166661343 253.8960 + 26 -154.2400063912 0.474E-03 0.4489088338 0.0166782421 256.9491 + 27 -154.2399560678 0.459E-03 0.4488108997 0.0166604134 273.0561 + 28 -154.2399315054 0.418E-03 0.4487383238 0.0166562641 286.0891 + 29 -154.2398559118 0.411E-03 0.4482894645 0.0166446381 295.2861 + 30 -154.2398097060 0.399E-03 0.4481919928 0.0166332586 303.7071 + 32 -154.2398021397 0.379E-03 0.4481729639 0.0166302788 315.9241 + 33 -154.2398722286 0.374E-03 0.4487096194 0.0166406878 324.7091 + 34 -154.2397548415 0.385E-03 0.4486261430 0.0166020012 327.0271 + 35 -154.2397965838 0.376E-03 0.4487863637 0.0166152067 330.1234 + 36 -154.2396636751 0.389E-03 0.4480671462 0.0165897125 341.5961 + 37 -154.2396438026 0.379E-03 0.4477064268 0.0165936442 344.2611 + 38 -154.2396924056 0.372E-03 0.4478452711 0.0166090998 351.9311 + 40 -154.2396971926 0.384E-03 0.4479632632 0.0166051623 356.5421 + 41 -154.2396443328 0.378E-03 0.4478091827 0.0165914883 364.1591 + 42 -154.2396190283 0.370E-03 0.4477769107 0.0165826708 381.0631 + 43 -154.2396299623 0.362E-03 0.4478673111 0.0165846727 386.2182 + 45 -154.2395718035 0.364E-03 0.4476389829 0.0165680633 394.8880 + 47 -154.2393778101 0.341E-03 0.4468057676 0.0165190530 403.0417 + 49 -154.2393465970 0.329E-03 0.4465878709 0.0165141772 413.7121 + 50 -154.2393550079 0.322E-03 0.4466578400 0.0165150469 417.5937 + 51 -154.2393493568 0.304E-03 0.4466998876 0.0165109657 433.4373 + 53 -154.2393031163 0.307E-03 0.4462642650 0.0165065173 437.8661 + 55 -154.2392415580 0.301E-03 0.4458511675 0.0164972250 449.0482 + 58 -154.2393096746 0.302E-03 0.4462183702 0.0165098189 453.5686 + 60 -154.2392879044 0.293E-03 0.4460858693 0.0165054586 462.2094 + 62 -154.2392376750 0.286E-03 0.4458237576 0.0164951558 465.1712 + 63 -154.2392932186 0.287E-03 0.4463443822 0.0165006616 471.4116 + 64 -154.2392870370 0.282E-03 0.4463155209 0.0164987400 477.2571 + 68 -154.2393490283 0.270E-03 0.4466962508 0.0165083178 483.7461 + 69 -154.2393707568 0.267E-03 0.4468596474 0.0165113656 487.8932 + 71 -154.2393867096 0.260E-03 0.4470151359 0.0165118934 500.6462 + 73 -154.2393424721 0.256E-03 0.4468525589 0.0165011679 505.8992 + 74 -154.2393699398 0.254E-03 0.4470692711 0.0165042136 510.3992 + 76 -154.2394555939 0.254E-03 0.4475648512 0.0165194099 512.8242 + 77 -154.2394612029 0.251E-03 0.4475419374 0.0165217195 522.4124 + 78 -154.2394305740 0.246E-03 0.4474434799 0.0165129422 547.9215 + 84 -154.2393630350 0.235E-03 0.4471338911 0.0164967851 558.9095 + 86 -154.2392541737 0.228E-03 0.4465322482 0.0164749013 559.9331 + 89 -154.2392423339 0.222E-03 0.4465510286 0.0164689608 573.2393 + 91 -154.2392378243 0.217E-03 0.4465818020 0.0164666978 587.8649 + 94 -154.2392080739 0.211E-03 0.4462777683 0.0164643981 589.7624 + 96 -154.2392286552 0.205E-03 0.4462779530 0.0164715019 594.4247 + 97 -154.2392149023 0.203E-03 0.4461954899 0.0164690565 603.8507 + 100 -154.2392965042 0.202E-03 0.4465689991 0.0164869509 605.3691 + 103 -154.2392736565 0.197E-03 0.4465121201 0.0164804517 616.1982 + 105 -154.2392992088 0.194E-03 0.4466575572 0.0164856025 647.5614 + 113 -154.2392828010 0.185E-03 0.4464868141 0.0164846764 656.5181 + 119 -154.2392332675 0.183E-03 0.4461127289 0.0164771338 657.9841 + 120 -154.2392115803 0.183E-03 0.4459912118 0.0164725979 659.1121 + 121 -154.2392347358 0.183E-03 0.4461271696 0.0164763923 669.0045 + 122 -154.2392051504 0.183E-03 0.4459462756 0.0164710683 678.6278 + 124 -154.2392126546 0.181E-03 0.4459715534 0.0164732849 693.3141 + 126 -154.2391905611 0.179E-03 0.4458097290 0.0164697448 695.4061 + 128 -154.2391646035 0.173E-03 0.4456451208 0.0164652545 703.3702 + 132 -154.2391683734 0.174E-03 0.4455243376 0.0164704585 709.2320 + 134 -154.2391603563 0.173E-03 0.4454911330 0.0164697331 713.1342 + 135 -154.2391588131 0.172E-03 0.4454958804 0.0164687733 717.0753 + 138 -154.2391418266 0.168E-03 0.4454521888 0.0164645333 737.5872 + 143 -154.2392043586 0.163E-03 0.4458676944 0.0164750995 743.2082 + 144 -154.2391993032 0.162E-03 0.4458659499 0.0164733648 749.4246 + 146 -154.2392344276 0.161E-03 0.4460833628 0.0164798005 757.2298 + 147 -154.2392327750 0.160E-03 0.4460767235 0.0164795655 758.4003 + 148 -154.2392411443 0.159E-03 0.4461489764 0.0164805771 761.1913 + 149 -154.2392382273 0.158E-03 0.4461473043 0.0164792559 764.1392 + 152 -154.2392211059 0.156E-03 0.4460700677 0.0164751033 771.5142 + 154 -154.2392170753 0.154E-03 0.4459951652 0.0164761738 781.4191 + 155 -154.2391965687 0.155E-03 0.4458265815 0.0164739538 782.6859 + 156 -154.2391939717 0.154E-03 0.4457797510 0.0164744656 792.7989 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.005577 GB ] [ VIRT MEM : 13.171070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4320.339967 s ] [ CPU TIME: 301385.287397 s ] <<<<< .. + +* Number of generators 1987129 + +.. >>>>> [ RES MEM : 9.005577 GB ] [ VIRT MEM : 13.171070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4320.344740 s ] [ CPU TIME: 301385.626055 s ] <<<<< .. + +* Number of selectors 1987129 +* Number of comb teeth 100 +* pt2_n_tasks_max 199 +* Number of tasks 2926455 +* Number of fragmented tasks 49942 +* Number of threads for PT2 72 +* Memory (Gb) 28.00783459778875 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1226518905 0.155E-02 0.4518104638 0.0174353321 275.8621 + 4 -154.1236001960 0.134E-02 0.4588861883 0.0175445906 315.3202 + 6 -154.1229951564 0.104E-02 0.4555504173 0.0174263338 429.4183 + 9 -154.1228533877 0.725E-03 0.4548745761 0.0173685186 480.5313 + 11 -154.1232624372 0.689E-03 0.4580477615 0.0174157743 543.8645 + 13 -154.1231025531 0.587E-03 0.4574464966 0.0173814924 569.6799 + 14 -154.1231901658 0.549E-03 0.4585210562 0.0173906877 635.2076 + 16 -154.1230036301 0.496E-03 0.4573552513 0.0173525302 655.0290 + 18 -154.1230256890 0.439E-03 0.4572644776 0.0173674386 678.1436 + 19 -154.1229072978 0.432E-03 0.4567076859 0.0173405320 710.3522 + 20 -154.1229129247 0.409E-03 0.4568179371 0.0173344839 754.7789 + 22 -154.1231548992 0.392E-03 0.4584026918 0.0173790337 785.0032 + 23 -154.1229773417 0.415E-03 0.4573661419 0.0173471871 801.2594 + 24 -154.1230098124 0.398E-03 0.4575596630 0.0173491962 810.2001 + 25 -154.1230346546 0.383E-03 0.4576466203 0.0173571848 847.1683 + 27 -154.1228669493 0.381E-03 0.4564946364 0.0173346986 872.5162 + 28 -154.1229874972 0.386E-03 0.4573165626 0.0173512471 894.1832 + 29 -154.1229238786 0.378E-03 0.4570460054 0.0173411943 915.0811 + 30 -154.1230210436 0.363E-03 0.4571745580 0.0173728423 932.2001 + 31 -154.1229159153 0.367E-03 0.4564713875 0.0173574863 968.9651 + 32 -154.1230516235 0.380E-03 0.4570951738 0.0173919733 1010.2693 + 33 -154.1230562777 0.368E-03 0.4571367958 0.0173937960 1022.5525 + 34 -154.1230048632 0.361E-03 0.4568773980 0.0173812913 1032.0525 + 35 -154.1229965358 0.352E-03 0.4565827484 0.0173875370 1091.7415 + 37 -154.1230664191 0.336E-03 0.4570265774 0.0174000930 1098.5403 + 38 -154.1230321263 0.329E-03 0.4566990903 0.0173960103 1111.0041 + 39 -154.1229449837 0.332E-03 0.4561224994 0.0173843751 1141.1969 + 40 -154.1229807608 0.325E-03 0.4564957258 0.0173868409 1173.9431 + 41 -154.1229257540 0.322E-03 0.4561149839 0.0173783752 1191.8281 + 42 -154.1229546203 0.317E-03 0.4559948350 0.0173934341 1231.9312 + 44 -154.1229657939 0.303E-03 0.4563719731 0.0173869627 1254.8593 + 45 -154.1229999169 0.298E-03 0.4565726132 0.0173938962 1277.7573 + 47 -154.1229088282 0.296E-03 0.4558895835 0.0173841115 1292.5574 + 48 -154.1229572579 0.294E-03 0.4560149619 0.0173996940 1325.9101 + 50 -154.1229876218 0.254E-03 0.4564057496 0.0173992732 1344.2953 + 51 -154.1230544635 0.258E-03 0.4565939980 0.0174178903 1428.1831 + 56 -154.1231626939 0.256E-03 0.4574263611 0.0174318222 1434.4232 + 58 -154.1231253948 0.249E-03 0.4571506152 0.0174249606 1484.1001 + 62 -154.1231730819 0.229E-03 0.4576826548 0.0174260573 1530.9571 + 65 -154.1232035209 0.221E-03 0.4577530134 0.0174354966 1556.7766 + 67 -154.1232371586 0.217E-03 0.4579134866 0.0174440346 1599.7438 + 69 -154.1232272867 0.211E-03 0.4577187636 0.0174444538 1602.4061 + 71 -154.1232391470 0.215E-03 0.4578027740 0.0174463641 1643.3632 + 74 -154.1231308295 0.218E-03 0.4569669736 0.0174335892 1644.5940 + 75 -154.1231282312 0.215E-03 0.4569504094 0.0174341926 1677.3761 + 77 -154.1231043997 0.210E-03 0.4568897784 0.0174274945 1721.1667 + 78 -154.1230975536 0.207E-03 0.4568619707 0.0174261870 1724.9552 + 80 -154.1231286028 0.206E-03 0.4570895479 0.0174309154 1790.7193 + 82 -154.1231064694 0.205E-03 0.4569565075 0.0174259889 1803.1601 + 85 -154.1231185867 0.200E-03 0.4569670822 0.0174287862 1853.6920 + 89 -154.1231099906 0.193E-03 0.4568093173 0.0174312958 1860.4394 + 91 -154.1231667798 0.193E-03 0.4572303612 0.0174387774 1893.4125 + 93 -154.1232100399 0.192E-03 0.4573901266 0.0174488398 1909.6681 + 95 -154.1231984852 0.191E-03 0.4573532395 0.0174451183 1926.0363 + 97 -154.1231623112 0.189E-03 0.4571915634 0.0174371028 1965.4412 + 101 -154.1231555030 0.183E-03 0.4570221415 0.0174404008 1973.1272 + 103 -154.1231200568 0.178E-03 0.4569437301 0.0174308815 2025.4541 + 104 -154.1231140257 0.176E-03 0.4568959179 0.0174308416 2033.0693 + 105 -154.1231144711 0.174E-03 0.4568580181 0.0174322993 2052.0054 + 109 -154.1231651088 0.171E-03 0.4570721176 0.0174438090 2096.8681 + 111 -154.1231536735 0.169E-03 0.4569105569 0.0174454246 2112.6728 + 112 -154.1231370272 0.169E-03 0.4568335175 0.0174417246 2122.6193 + 114 -154.1231492689 0.168E-03 0.4568334208 0.0174459928 2148.3032 + 116 -154.1231615246 0.166E-03 0.4568394843 0.0174500280 2156.8261 + 117 -154.1231892516 0.167E-03 0.4568638257 0.0174593859 2161.6845 + 118 -154.1231967695 0.166E-03 0.4568938013 0.0174611741 2163.0490 + 120 -154.1231292320 0.156E-03 0.4564799189 0.0174493483 2179.4564 + 121 -154.1231108862 0.156E-03 0.4563580561 0.0174462529 2187.4419 +========== ================= =========== =============== =============== ================= + n_d = 3729337 + Using pt2-matching weight in selection + # PT2 weight 0.9164909 1.091118 + # Total weight 0.9164909 2.321625 + +.. >>>>> [ RES MEM : 10.272842 GB ] [ VIRT MEM : 14.134102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6520.936919 s ] [ CPU TIME: 457716.405833 s ] <<<<< .. + +* Number of generators 2579802 + +.. >>>>> [ RES MEM : 10.272842 GB ] [ VIRT MEM : 14.134102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6520.942829 s ] [ CPU TIME: 457716.830873 s ] <<<<< .. + +* Number of selectors 2579802 +* Number of comb teeth 100 +* pt2_n_tasks_max 258 + Using pt2-matching weight in selection + # PT2 weight 0.9345546 1.070028 + # Total weight 0.9345546 2.276751 +* Correlation ratio 0.8596567755522396 + +Summary at N_det = 2637040 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15691617 -154.03777074 +# Excit. (au) 0.00000000 0.11914543 +# Excit. (eV) 0.00000000 3.24211357 +# PT2 -0.08227780 0.00015357 -0.08534015 0.00015589 +# rPT2 -0.08094429 0.00015108 -0.08387681 0.00015322 +# +# E+PT2 -154.23919397 0.00015357 -154.12311089 0.00015589 +# E+rPT2 -154.23786046 0.00015108 -154.12164755 0.00015322 +# Excit. (au) 0.00000000 0.00021719 0.11608309 0.00021883 +# Excit. (eV) 0.00000000 0.00590994 3.15878288 0.00595466 +# ============ ============================= ============================= + + N_det = 2637040 + N_states = 2 + N_sop = 198016 + + * State 1 + < S^2 > = 2.522826261661291E-012 + E = -154.156916170049 + Variance = 0.445779751028820 + PT norm = 0.128352894889397 + PT2 = -8.227780162318257E-002 + rPT2 = -8.094428773719554E-002 + E+PT2 = -154.239193971672 +/- 1.535738656621189E-004 + E+rPT2 = -154.237860457786 +/- 1.510848239237037E-004 + + * State 2 + < S^2 > = 3.121843247378166E-009 + E = -154.037770739272 + Variance = 0.456358056051663 + PT norm = 0.132084264364540 + PT2 = -8.534014692831569E-002 + rPT2 = -8.387681087397336E-002 + E+PT2 = -154.123110886200 +/- 1.558893159982452E-004 + E+rPT2 = -154.121647550146 +/- 1.532162662696268E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.119145430776939 3.24211357487079 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116083085471806 3.15878288212017 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116212907640175 3.16231552463651 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.543060934630 + Vee = 148.630149391845 + Vecp = 0.000000000000000E+000 + T = 153.917423592696 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.569886024656 + Vee = 147.935404937864 + Vecp = 0.000000000000000E+000 + T = 153.758138567480 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0887 -154.27002987 + -0.1155 -154.26068660 + -0.1624 -154.25637130 + -0.2178 -154.25433193 + -0.2866 -154.25271972 + -0.3528 -154.25179492 + -0.4087 -154.25115793 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0900 -154.18055363 0.08947624 2.43477357 + -0.1137 -154.15614368 0.10454292 2.84475879 + -0.1699 -154.14319465 0.11317665 3.07969471 + -0.2409 -154.13881199 0.11551994 3.14345892 + -0.3032 -154.13695197 0.11576774 3.15020199 + -0.3531 -154.13573364 0.11606128 3.15818961 + -0.3971 -154.13483814 0.11631979 3.16522388 + =========== =================== =================== =================== + +* Number of unique beta determinants 645850 +* Number of unique alpha determinants 645850 + +.. >>>>> [ RES MEM : 9.456825 GB ] [ VIRT MEM : 14.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6970.821959 s ] [ CPU TIME: 489230.728051 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6366389 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.35119211301208 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1569161703 0.000000 0.133E-02 -154.0377707399 0.000000 0.118E-02 + 2 -154.1617769308 0.000000 0.337E-03 -154.0420519250 0.000000 0.120E-03 + 3 -154.1620897395 0.000000 0.850E-04 -154.0421477783 0.000000 0.201E-04 + 4 -154.1622477594 0.000000 0.338E-04 -154.0421983048 0.000000 0.188E-04 + 5 -154.1623088023 0.000000 0.379E-05 -154.0422350165 0.000000 0.153E-05 + 6 -154.1623190151 0.000000 0.110E-05 -154.0422390894 0.000000 0.270E-06 + 7 -154.1623216150 0.000000 0.164E-06 -154.0422395959 0.000000 0.246E-07 + 8 -154.1623219697 0.000000 0.220E-07 -154.0422396488 0.000000 0.298E-08 + 9 -154.1623220190 0.000000 0.221E-08 -154.0422396550 0.000000 0.557E-09 + 10 -154.1623220241 0.000000 0.213E-09 -154.0422396554 0.000000 0.540E-09 + 11 -154.1623220246 0.000000 0.212E-10 -154.0422396551 0.000000 0.141E-09 + 12 -154.1623220246 -0.000000 0.207E-11 -154.0422396553 0.000000 0.256E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.799973 GB ] [ VIRT MEM : 21.263912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.278749 s ] [ CPU TIME: 862065.056366 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.064541 GB ] [ VIRT MEM : 13.958233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.986490 s ] [ CPU TIME: 862071.975382 s ] <<<<< .. + +* Energy of state 1 -154.1623220246020 +* S^2 of state 1 -0.2910460204638991E-11 +* Energy of state 2 -154.0422396553116 +* S^2 of state 2 0.2985899461928104E-09 +* Saved determinants 6366389 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9345546 1.070028 + # Total weight 0.9345546 2.286370 + +.. >>>>> [ RES MEM : 8.677940 GB ] [ VIRT MEM : 13.581833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12399.288203 s ] [ CPU TIME: 863137.215360 s ] <<<<< .. + +* Number of generators 6179839 + +.. >>>>> [ RES MEM : 8.677940 GB ] [ VIRT MEM : 13.581833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12399.301861 s ] [ CPU TIME: 863138.197240 s ] <<<<< .. + +* Number of selectors 6179839 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1623220246020 +* PT2 Energy denominator -154.0422396553116 + +.. >>>>> [ RES MEM : 10.844589 GB ] [ VIRT MEM : 15.760883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12405.298917 s ] [ CPU TIME: 863395.888323 s ] <<<<< .. + +* Number of generators 1847509 + +.. >>>>> [ RES MEM : 10.844589 GB ] [ VIRT MEM : 15.760883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12405.302996 s ] [ CPU TIME: 863395.892338 s ] <<<<< .. + +* Number of selectors 1847509 +* Number of comb teeth 100 +* pt2_n_tasks_max 185 +* Number of tasks 2401501 +* Number of fragmented tasks 26601 +* Number of threads for PT2 72 +* Memory (Gb) 28.78629637669772 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2412037957 0.161E-02 0.4350176322 0.0154839917 317.0517 + 4 -154.2408527643 0.116E-02 0.4302161936 0.0155134280 362.9492 + 5 -154.2403564794 0.102E-02 0.4268150042 0.0154136490 381.2205 + 6 -154.2407411260 0.917E-03 0.4297097313 0.0154564548 416.4112 + 7 -154.2412145906 0.914E-03 0.4312437987 0.0156105620 463.3289 + 8 -154.2406360080 0.902E-03 0.4277536593 0.0155084772 505.9630 + 9 -154.2405494223 0.796E-03 0.4275340882 0.0154772065 532.5313 + 10 -154.2405721619 0.710E-03 0.4282887959 0.0154600894 550.0019 + 11 -154.2411944541 0.831E-03 0.4313055531 0.0156045822 572.6779 + 12 -154.2411204624 0.761E-03 0.4315829483 0.0155645368 584.0590 + 13 -154.2408622443 0.747E-03 0.4306575633 0.0154986027 637.7729 + 14 -154.2406153668 0.735E-03 0.4296954943 0.0154404824 671.7440 + 15 -154.2406150330 0.683E-03 0.4294058704 0.0154483095 684.2030 + 16 -154.2406263203 0.635E-03 0.4294726536 0.0154438778 688.0516 + 17 -154.2404056584 0.636E-03 0.4282574658 0.0154000032 711.4095 + 18 -154.2405147574 0.609E-03 0.4288357510 0.0154210127 739.4030 + 19 -154.2404303370 0.582E-03 0.4286608040 0.0153934081 778.4498 + 20 -154.2404116487 0.552E-03 0.4283858470 0.0153927982 810.8880 + 21 -154.2405112720 0.535E-03 0.4291558663 0.0154058269 827.1979 + 22 -154.2407194651 0.518E-03 0.4309300642 0.0154273236 842.6509 + 23 -154.2406485391 0.500E-03 0.4304242090 0.0154154875 879.9608 + 24 -154.2408465640 0.518E-03 0.4314632823 0.0154591189 883.2926 + 25 -154.2409357112 0.505E-03 0.4319587593 0.0154748808 935.5840 + 26 -154.2407972584 0.505E-03 0.4313185303 0.0154429219 938.2492 + 27 -154.2408956391 0.496E-03 0.4317863873 0.0154660952 994.3648 + 28 -154.2408792581 0.478E-03 0.4316798624 0.0154609660 1009.5899 + 29 -154.2409078087 0.444E-03 0.4317172804 0.0154685938 1048.4558 + 30 -154.2409495137 0.431E-03 0.4316826313 0.0154833098 1073.7484 + 31 -154.2408990588 0.420E-03 0.4315720454 0.0154657394 1097.5998 + 32 -154.2409081263 0.407E-03 0.4317138985 0.0154666036 1126.1899 + 33 -154.2408848359 0.395E-03 0.4316904397 0.0154604470 1138.0141 + 34 -154.2408116274 0.377E-03 0.4313675843 0.0154425398 1162.6649 + 35 -154.2408022695 0.366E-03 0.4313344425 0.0154398274 1184.7359 + 36 -154.2408531582 0.360E-03 0.4318407505 0.0154435338 1215.2030 + 38 -154.2408073113 0.347E-03 0.4315767120 0.0154371580 1243.7699 + 39 -154.2407620883 0.341E-03 0.4312902257 0.0154287808 1247.3288 + 40 -154.2408743735 0.351E-03 0.4320557338 0.0154444108 1287.2369 + 41 -154.2409009262 0.319E-03 0.4324674095 0.0154415181 1290.6981 + 42 -154.2409941300 0.325E-03 0.4331122346 0.0154547164 1339.7332 + 43 -154.2409683342 0.318E-03 0.4329464412 0.0154497560 1347.2411 + 44 -154.2409718228 0.311E-03 0.4329483855 0.0154505053 1398.8479 + 45 -154.2409972598 0.305E-03 0.4333991523 0.0154459345 1413.0251 + 47 -154.2409916391 0.290E-03 0.4333824062 0.0154452075 1452.5494 + 48 -154.2410789169 0.297E-03 0.4339238649 0.0154605705 1454.7749 + 50 -154.2410423633 0.289E-03 0.4334297958 0.0154622157 1463.4088 + 51 -154.2410150092 0.285E-03 0.4332597338 0.0154587894 1486.5300 + 52 -154.2409875759 0.281E-03 0.4330302321 0.0154551551 1527.4916 + 54 -154.2410307918 0.272E-03 0.4333320859 0.0154618288 1536.7469 + 55 -154.2410068154 0.268E-03 0.4331714050 0.0154571599 1564.3639 + 58 -154.2410306280 0.241E-03 0.4334460516 0.0154571823 1586.7049 + 60 -154.2410630628 0.239E-03 0.4338711316 0.0154558558 1624.5551 + 63 -154.2410830772 0.234E-03 0.4338569841 0.0154627172 1647.4158 + 64 -154.2410960001 0.231E-03 0.4339294437 0.0154646351 1666.1670 + 68 -154.2410732206 0.227E-03 0.4338206297 0.0154563719 1725.4670 + 71 -154.2409715012 0.226E-03 0.4332166692 0.0154368363 1748.6675 + 74 -154.2408645172 0.226E-03 0.4325427702 0.0154180695 1790.1759 + 77 -154.2409299962 0.232E-03 0.4329590818 0.0154287288 1819.7053 + 78 -154.2409431271 0.229E-03 0.4330666047 0.0154296886 1882.8269 + 80 -154.2409410189 0.226E-03 0.4331978261 0.0154250435 1893.1875 + 82 -154.2409596579 0.221E-03 0.4333409067 0.0154263442 1905.1399 + 84 -154.2409880263 0.219E-03 0.4335662086 0.0154318000 1945.0823 + 85 -154.2409748877 0.216E-03 0.4334849886 0.0154291413 1947.5919 + 89 -154.2409326014 0.199E-03 0.4330071774 0.0154280078 1986.7279 + 91 -154.2408873756 0.197E-03 0.4326869704 0.0154207494 2013.0709 + 92 -154.2409215979 0.198E-03 0.4329925642 0.0154235678 2021.2602 + 93 -154.2409452139 0.197E-03 0.4331749972 0.0154255210 2059.8389 + 96 -154.2409538826 0.186E-03 0.4332886488 0.0154239889 2064.2838 + 97 -154.2409563758 0.184E-03 0.4333216072 0.0154239336 2073.8881 + 101 -154.2410058100 0.182E-03 0.4336972391 0.0154303391 2100.2069 + 103 -154.2410538907 0.182E-03 0.4340695143 0.0154363236 2114.9307 + 104 -154.2410418919 0.181E-03 0.4340195312 0.0154338813 2173.8540 + 109 -154.2409995303 0.176E-03 0.4335148144 0.0154339420 2182.3438 + 111 -154.2409920761 0.174E-03 0.4334881808 0.0154314769 2253.0106 + 115 -154.2410059187 0.168E-03 0.4335100218 0.0154354879 2273.2278 + 121 -154.2409826416 0.169E-03 0.4333300732 0.0154317805 2284.5979 + 122 -154.2409808470 0.168E-03 0.4333538706 0.0154305286 2333.6869 + 124 -154.2409488890 0.163E-03 0.4330025607 0.0154307218 2367.0949 + 125 -154.2409529458 0.162E-03 0.4329722056 0.0154332054 2410.9137 + 126 -154.2409313799 0.162E-03 0.4327819234 0.0154315579 2414.3660 + 128 -154.2409240152 0.159E-03 0.4327960279 0.0154281747 2436.8171 + 129 -154.2409182027 0.158E-03 0.4327256662 0.0154281529 2442.5032 + 131 -154.2409046682 0.156E-03 0.4325749063 0.0154279846 2451.8917 + 132 -154.2409004539 0.155E-03 0.4325379476 0.0154272509 2459.3066 + 136 -154.2409223912 0.154E-03 0.4326154820 0.0154320292 2535.3837 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.983334 GB ] [ VIRT MEM : 17.595085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14953.763048 s ] [ CPU TIME: 1044849.714675 s ] <<<<< .. + +* Number of generators 4339009 + +.. >>>>> [ RES MEM : 12.983334 GB ] [ VIRT MEM : 17.595085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14953.772285 s ] [ CPU TIME: 1044849.723834 s ] <<<<< .. + +* Number of selectors 4339009 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5871068 +* Number of fragmented tasks 52893 +* Number of threads for PT2 72 +* Memory (Gb) 28.91710582908243 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1248785815 0.164E-02 0.4495989814 0.0165616885 566.6148 + 4 -154.1239648834 0.141E-02 0.4423067019 0.0164446684 646.4736 + 5 -154.1239023660 0.989E-03 0.4417812346 0.0164223538 803.3734 + 6 -154.1230106395 0.123E-02 0.4366307904 0.0162713976 926.3657 + 7 -154.1234720844 0.114E-02 0.4381192059 0.0163883549 1042.3157 + 8 -154.1234460115 0.975E-03 0.4384169215 0.0163613394 1110.2436 + 9 -154.1233913660 0.858E-03 0.4371414110 0.0163840197 1216.5048 + 10 -154.1233297603 0.767E-03 0.4364472928 0.0163870250 1230.6147 + 11 -154.1234735089 0.717E-03 0.4364587293 0.0164420765 1320.6854 + 12 -154.1236393002 0.674E-03 0.4375345029 0.0164794640 1382.2585 + 13 -154.1233948470 0.668E-03 0.4360818159 0.0164435194 1459.3590 + 14 -154.1235198722 0.630E-03 0.4369153684 0.0164674283 1553.3122 + 15 -154.1235084658 0.586E-03 0.4367508117 0.0164679416 1610.0926 + 16 -154.1237330200 0.582E-03 0.4380884098 0.0164977880 1665.2905 + 17 -154.1237527934 0.547E-03 0.4380105231 0.0165131079 1688.3586 + 18 -154.1236578725 0.524E-03 0.4378619551 0.0164792264 1732.9475 + 19 -154.1238128290 0.519E-03 0.4395289756 0.0164750473 1877.0170 + 20 -154.1238750953 0.496E-03 0.4402007104 0.0164755523 1965.8445 + 22 -154.1235936955 0.485E-03 0.4390476714 0.0163996076 2060.6645 + 24 -154.1237093458 0.453E-03 0.4398019644 0.0164154987 2161.4098 + 25 -154.1236260551 0.442E-03 0.4393144878 0.0163996775 2178.8185 + 26 -154.1235566830 0.431E-03 0.4390716323 0.0163848302 2203.4358 + 27 -154.1236877479 0.435E-03 0.4397223271 0.0164113184 2296.2085 + 28 -154.1237542826 0.424E-03 0.4399504345 0.0164293986 2397.3626 + 29 -154.1237716540 0.434E-03 0.4401804184 0.0164282329 2480.4147 + 30 -154.1237564356 0.419E-03 0.4400467451 0.0164264834 2540.1857 + 31 -154.1237688272 0.406E-03 0.4399859465 0.0164335915 2578.3267 + 32 -154.1237894740 0.393E-03 0.4400262451 0.0164395971 2710.5687 + 33 -154.1238195350 0.382E-03 0.4400081128 0.0164521130 2738.4359 + 34 -154.1237882895 0.360E-03 0.4399259072 0.0164404640 2833.3240 + 35 -154.1238123102 0.350E-03 0.4401118384 0.0164462824 2887.8689 + 36 -154.1238066407 0.340E-03 0.4398317461 0.0164538342 2897.6327 + 37 -154.1237833402 0.332E-03 0.4398032982 0.0164481787 2929.7375 + 38 -154.1237955132 0.323E-03 0.4399619237 0.0164478895 2977.8546 + 39 -154.1238565406 0.321E-03 0.4401648418 0.0164638761 3008.0853 + 40 -154.1239074003 0.317E-03 0.4407175007 0.0164648361 3081.9985 + 41 -154.1239180747 0.309E-03 0.4411245202 0.0164557064 3124.5666 + 42 -154.1239010777 0.293E-03 0.4412389139 0.0164422813 3252.9986 + 43 -154.1239672815 0.293E-03 0.4419206336 0.0164474125 3287.5777 + 45 -154.1239062544 0.285E-03 0.4415668471 0.0164338982 3335.2846 + 46 -154.1238825363 0.280E-03 0.4415600260 0.0164273041 3341.1257 + 47 -154.1239039562 0.275E-03 0.4418606802 0.0164254870 3425.2415 + 48 -154.1239292262 0.270E-03 0.4421659401 0.0164243645 3467.2496 + 49 -154.1239460636 0.265E-03 0.4421974309 0.0164297270 3507.3136 + 50 -154.1239294420 0.260E-03 0.4420341069 0.0164278411 3614.6889 + 51 -154.1240478628 0.265E-03 0.4428347264 0.0164419693 3645.7012 + 52 -154.1240144923 0.262E-03 0.4427175838 0.0164347807 3687.0912 + 53 -154.1239895813 0.259E-03 0.4426585157 0.0164279751 3694.8627 + 54 -154.1239170295 0.264E-03 0.4421058912 0.0164190589 3756.2127 + 55 -154.1238642397 0.265E-03 0.4417413603 0.0164104858 3780.3987 + 56 -154.1239293773 0.268E-03 0.4421526047 0.0164208759 3784.1855 + 58 -154.1238723193 0.262E-03 0.4416624575 0.0164132019 3892.4237 + 60 -154.1239738029 0.270E-03 0.4423617088 0.0164288848 3933.9988 + 62 -154.1240130375 0.261E-03 0.4424213958 0.0164442853 3961.2856 + 63 -154.1240423494 0.259E-03 0.4425913643 0.0164495989 4062.4537 + 64 -154.1240583833 0.255E-03 0.4427374483 0.0164506208 4079.1995 + 67 -154.1240584310 0.245E-03 0.4428890405 0.0164470987 4112.1005 + 68 -154.1241073458 0.247E-03 0.4432777304 0.0164524895 4127.5786 + 69 -154.1240839876 0.244E-03 0.4430456402 0.0164520095 4217.7554 + 71 -154.1241336266 0.250E-03 0.4432113272 0.0164649279 4274.4168 + 72 -154.1240922743 0.250E-03 0.4429625335 0.0164570419 4301.3810 + 74 -154.1240818499 0.236E-03 0.4427470926 0.0164621708 4402.2093 + 76 -154.1240655045 0.231E-03 0.4426707346 0.0164580268 4431.8965 + 77 -154.1240513105 0.228E-03 0.4425628427 0.0164565490 4473.9028 + 78 -154.1240023935 0.230E-03 0.4422701847 0.0164477060 4509.8575 + 79 -154.1239823922 0.228E-03 0.4421747265 0.0164427748 4543.5164 + 80 -154.1239679809 0.226E-03 0.4421594817 0.0164377381 4590.6985 + 81 -154.1239594330 0.223E-03 0.4421952753 0.0164337493 4638.0687 + 82 -154.1239891687 0.222E-03 0.4423748863 0.0164383376 4645.0774 + 83 -154.1239984680 0.220E-03 0.4424927405 0.0164381228 4669.5825 + 84 -154.1239888053 0.217E-03 0.4423905506 0.0164378399 4734.5091 + 85 -154.1239876401 0.215E-03 0.4424152149 0.0164367014 4787.8789 + 87 -154.1240533317 0.214E-03 0.4429585307 0.0164430147 4837.9526 + 88 -154.1240317542 0.213E-03 0.4429031198 0.0164376359 4942.5626 + 91 -154.1241059869 0.212E-03 0.4432715760 0.0164518482 4990.8994 + 92 -154.1241046818 0.210E-03 0.4432616823 0.0164516152 5075.7853 + 95 -154.1241080287 0.206E-03 0.4434572235 0.0164463003 5085.0582 + 96 -154.1241273747 0.205E-03 0.4434932288 0.0164516943 5112.2567 + 97 -154.1241304332 0.202E-03 0.4435794198 0.0164507248 5166.3453 + 98 -154.1241258393 0.200E-03 0.4435294322 0.0164513222 5199.2385 + 100 -154.1240925567 0.198E-03 0.4433215713 0.0164455294 5254.9518 + 103 -154.1240889392 0.193E-03 0.4434994652 0.0164397953 5265.7025 + 104 -154.1241175064 0.188E-03 0.4436007962 0.0164472184 5329.4036 + 105 -154.1241248389 0.186E-03 0.4436776453 0.0164471747 5393.4540 + 107 -154.1241583221 0.185E-03 0.4438105807 0.0164551125 5409.3386 + 109 -154.1241244107 0.183E-03 0.4437008756 0.0164466173 5433.2635 + 110 -154.1241304749 0.182E-03 0.4437331605 0.0164477401 5447.5748 + 111 -154.1241475667 0.181E-03 0.4439264183 0.0164482218 5545.3055 + 112 -154.1241414841 0.179E-03 0.4438757166 0.0164478262 5588.0485 + 114 -154.1241507493 0.177E-03 0.4438389068 0.0164520686 5614.8580 + 115 -154.1241219154 0.178E-03 0.4436897702 0.0164467192 5683.1917 + 118 -154.1240937261 0.174E-03 0.4435400865 0.0164402260 5704.9368 + 119 -154.1240935381 0.173E-03 0.4436108621 0.0164381136 5717.6016 + 120 -154.1240695101 0.173E-03 0.4434640717 0.0164343322 5797.0514 + 122 -154.1240241655 0.171E-03 0.4432572430 0.0164236867 5854.5377 + 123 -154.1240273783 0.169E-03 0.4432782794 0.0164246355 5869.0017 + 124 -154.1240341855 0.168E-03 0.4433237956 0.0164253428 5998.7356 + 126 -154.1240405087 0.166E-03 0.4433429387 0.0164267224 6007.2496 + 127 -154.1240293894 0.165E-03 0.4432917530 0.0164247113 6017.3589 + 128 -154.1240151861 0.164E-03 0.4432918030 0.0164193911 6085.9826 + 129 -154.1239975136 0.164E-03 0.4431442649 0.0164176989 6099.3675 + 131 -154.1239904138 0.161E-03 0.4430596564 0.0164176428 6142.1450 + 132 -154.1239851990 0.160E-03 0.4429933429 0.0164176639 6160.4784 + 134 -154.1240172614 0.160E-03 0.4431428152 0.0164252516 6176.2636 + 135 -154.1240426120 0.161E-03 0.4432763266 0.0164309497 6190.2332 + 136 -154.1240589131 0.160E-03 0.4433659463 0.0164340714 6222.4766 +========== ================= =========== =============== =============== ================= + n_d = 9003433 + Using pt2-matching weight in selection + # PT2 weight 0.9345546 1.070028 + # Total weight 0.9345546 2.286370 + +.. >>>>> [ RES MEM : 13.253735 GB ] [ VIRT MEM : 16.942844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21202.444357 s ] [ CPU TIME: 1489883.852965 s ] <<<<< .. + +* Number of generators 6179839 + +.. >>>>> [ RES MEM : 13.253735 GB ] [ VIRT MEM : 16.942844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21202.457393 s ] [ CPU TIME: 1489883.865915 s ] <<<<< .. + +* Number of selectors 6179839 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8393065 1.191460 + # Total weight 0.8393065 2.545836 +* Correlation ratio 0.8660802248293391 + +Summary at N_det = 6366389 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16232202 -154.04223966 +# Excit. (au) 0.00000000 0.12008237 +# Excit. (eV) 0.00000000 3.26760898 +# PT2 -0.07869966 0.00014752 -0.08181926 0.00016034 +# rPT2 -0.07750253 0.00014528 -0.08049637 0.00015775 +# +# E+PT2 -154.24102169 0.00014752 -154.12405891 0.00016034 +# E+rPT2 -154.23982456 0.00014528 -154.12273603 0.00015775 +# Excit. (au) 0.00000000 0.00020863 0.11696277 0.00021788 +# Excit. (eV) 0.00000000 0.00567711 3.18272044 0.00592890 +# ============ ============================= ============================= + + N_det = 6366389 + N_states = 2 + N_sop = 354273 + + * State 1 + < S^2 > = -2.910460204638991E-012 + E = -154.162322024602 + Variance = 0.433294846607021 + PT norm = 0.124283195356502 + PT2 = -7.869966271560026E-002 + rPT2 = -7.750253433918314E-002 + E+PT2 = -154.241021687318 +/- 1.475234696502189E-004 + E+rPT2 = -154.239824558941 +/- 1.452794380290926E-004 + + * State 2 + < S^2 > = 2.985899461928104E-010 + E = -154.042239655312 + Variance = 0.443365946317402 + PT norm = 0.128195442254966 + PT2 = -8.181925779896898E-002 + rPT2 = -8.049637462966085E-002 + E+PT2 = -154.124058913111 +/- 1.603426611783903E-004 + E+rPT2 = -154.122736029941 +/- 1.577501833986953E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120082369290344 3.26760898038758 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116962774206975 3.18272044121376 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.117088528999858 3.18614240476243 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.541337507127 + Vee = 148.614513988051 + Vecp = 0.000000000000000E+000 + T = 153.925929714434 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.660124991419 + Vee = 148.002403785983 + Vecp = 0.000000000000000E+000 + T = 153.776909770084 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0809 -154.28405283 + -0.0887 -154.27385424 + -0.1155 -154.26284388 + -0.1624 -154.25794756 + -0.2178 -154.25567900 + -0.2866 -154.25397299 + -0.3528 -154.25297457 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0839 -154.14865537 0.13539746 3.68435410 + -0.0900 -154.17004065 0.10381359 2.82491265 + -0.1137 -154.15693146 0.10591242 2.88202495 + -0.1699 -154.14483038 0.11311718 3.07807635 + -0.2409 -154.14039152 0.11528748 3.13713341 + -0.3032 -154.13846832 0.11550467 3.14304352 + -0.3531 -154.13723414 0.11574043 3.14945869 + =========== =================== =================== =================== + +* Number of unique beta determinants 1390406 +* Number of unique alpha determinants 1390406 + +.. >>>>> [ RES MEM : 14.724373 GB ] [ VIRT MEM : 20.803062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23423.956734 s ] [ CPU TIME: 1644440.082893 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15369849 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.49114487692714 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1623220250 0.000000 0.879E-03 -154.0422396563 0.000000 0.948E-03 + 2 -154.1657567712 0.000000 0.131E-03 -154.0459567280 0.000000 0.768E-04 + 3 -154.1658753010 0.000000 0.291E-04 -154.0460172807 0.000000 0.994E-05 + 4 -154.1659355115 0.000000 0.138E-04 -154.0460314721 0.000000 0.144E-05 + 5 -154.1659680750 0.000000 0.188E-05 -154.0460354096 0.000000 0.417E-06 + 6 -154.1659742313 0.000000 0.666E-06 -154.0460370226 0.000000 0.116E-06 + 7 -154.1659755968 0.000000 0.112E-06 -154.0460372469 0.000000 0.897E-08 + 8 -154.1659758163 0.000000 0.187E-07 -154.0460372651 0.000000 0.827E-09 + 9 -154.1659758648 0.000000 0.322E-08 -154.0460372667 0.000000 0.648E-10 + 10 -154.1659758727 0.000000 0.347E-09 -154.0460372668 0.000000 0.827E-11 + 11 -154.1659758735 0.000000 0.300E-10 -154.0460372668 0.000000 0.466E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.280830 GB ] [ VIRT MEM : 38.412937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47418.243401 s ] [ CPU TIME: 3308910.491181 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.707031 GB ] [ VIRT MEM : 20.776691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47419.853613 s ] [ CPU TIME: 3308917.920806 s ] <<<<< .. + +* Energy of state 1 -154.1659758734997 +* S^2 of state 1 0.2017023623279579E-12 +* Energy of state 2 -154.0460372668200 +* S^2 of state 2 0.5481135503666599E-09 +* Saved determinants 15369849 + Using pt2-matching weight in selection + # PT2 weight 0.8393065 1.191460 + # Total weight 0.8393065 2.541762 + +.. >>>>> [ RES MEM : 13.116199 GB ] [ VIRT MEM : 16.831211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47660.783595 s ] [ CPU TIME: 3311338.905938 s ] <<<<< .. + +* Number of generators 14811643 + +.. >>>>> [ RES MEM : 13.116199 GB ] [ VIRT MEM : 16.831211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47660.817000 s ] [ CPU TIME: 3311341.305905 s ] <<<<< .. + +* Number of selectors 14811643 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1659758734997 +* PT2 Energy denominator -154.0460372668200 + +.. >>>>> [ RES MEM : 15.184490 GB ] [ VIRT MEM : 18.927742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47673.815224 s ] [ CPU TIME: 3311967.664146 s ] <<<<< .. + +* Number of generators 4008478 + +.. >>>>> [ RES MEM : 15.184490 GB ] [ VIRT MEM : 18.927742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47673.824022 s ] [ CPU TIME: 3311967.672867 s ] <<<<< .. + +* Number of selectors 4008478 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5002079 +* Number of fragmented tasks 27602 +* Number of threads for PT2 72 +* Memory (Gb) 27.55915024526417 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2417622876 0.105E-02 0.4165209029 0.0148890093 858.7561 + 4 -154.2423224658 0.945E-03 0.4217241156 0.0149028235 975.8990 + 5 -154.2426884473 0.814E-03 0.4236853497 0.0149620404 1052.2392 + 6 -154.2430761940 0.773E-03 0.4261996668 0.0150206516 1174.1544 + 7 -154.2431858925 0.629E-03 0.4272700609 0.0150334101 1278.5301 + 8 -154.2434217198 0.594E-03 0.4304147017 0.0150265791 1443.7611 + 9 -154.2431017006 0.617E-03 0.4288792831 0.0149634964 1551.4031 + 10 -154.2429083696 0.562E-03 0.4273185837 0.0149465840 1639.3641 + 11 -154.2433114512 0.654E-03 0.4303854394 0.0149968722 1751.2701 + 12 -154.2432358048 0.600E-03 0.4296074542 0.0149904576 1811.7171 + 13 -154.2432846408 0.553E-03 0.4301710017 0.0149935249 1896.3954 + 14 -154.2433606457 0.517E-03 0.4303386939 0.0150108517 2057.2927 + 15 -154.2432371664 0.490E-03 0.4295083972 0.0149915802 2128.3081 + 16 -154.2430303178 0.504E-03 0.4284525980 0.0149544888 2130.4711 + 17 -154.2431206123 0.481E-03 0.4289612621 0.0149689570 2197.1941 + 18 -154.2431280240 0.453E-03 0.4292721824 0.0149625585 2333.0051 + 19 -154.2429956582 0.410E-03 0.4283966965 0.0149398560 2462.2916 + 20 -154.2428593120 0.412E-03 0.4278114132 0.0149090654 2579.1154 + 21 -154.2428949611 0.394E-03 0.4278886784 0.0149175832 2623.1996 + 22 -154.2428633934 0.376E-03 0.4276559485 0.0149129124 2696.6618 + 23 -154.2427739762 0.371E-03 0.4269971942 0.0149007415 2704.5145 + 24 -154.2427875025 0.355E-03 0.4273873569 0.0148947756 2824.1161 + 25 -154.2427771953 0.341E-03 0.4273347922 0.0148914206 2846.7361 + 26 -154.2426652912 0.351E-03 0.4266269481 0.0148685367 2852.1852 + 27 -154.2427198207 0.342E-03 0.4266492567 0.0148859541 3013.6801 + 28 -154.2426763627 0.333E-03 0.4264186345 0.0148773269 3087.6526 + 29 -154.2426569000 0.322E-03 0.4262271439 0.0148780425 3243.3342 + 30 -154.2426159847 0.313E-03 0.4257475526 0.0148775461 3323.5458 + 31 -154.2426176018 0.303E-03 0.4257413147 0.0148798801 3394.6391 + 32 -154.2425562317 0.300E-03 0.4252481018 0.0148736833 3498.2805 + 33 -154.2425027223 0.295E-03 0.4251431985 0.0148570406 3550.5661 + 34 -154.2424088257 0.294E-03 0.4245932238 0.0148400098 3650.0811 + 35 -154.2424904640 0.297E-03 0.4252146875 0.0148514867 3672.5031 + 36 -154.2424303616 0.295E-03 0.4247974159 0.0148421247 3782.2042 + 37 -154.2424353340 0.287E-03 0.4249678920 0.0148395662 3827.6511 + 39 -154.2424346275 0.281E-03 0.4247359417 0.0148450753 3868.0910 + 40 -154.2424021291 0.286E-03 0.4245767662 0.0148352716 3917.7341 + 41 -154.2424128108 0.279E-03 0.4246905975 0.0148354306 4025.5943 + 42 -154.2425010296 0.287E-03 0.4252673672 0.0148499747 4129.2562 + 43 -154.2425369372 0.282E-03 0.4254899899 0.0148556073 4216.2881 + 45 -154.2425403310 0.277E-03 0.4255431760 0.0148554091 4312.8542 + 46 -154.2424162250 0.309E-03 0.4248596548 0.0148314789 4315.0151 + 47 -154.2423795206 0.305E-03 0.4247132390 0.0148223267 4410.2892 + 48 -154.2423957415 0.299E-03 0.4248478158 0.0148250036 4427.7922 + 49 -154.2424049857 0.293E-03 0.4247583767 0.0148310928 4455.5261 + 50 -154.2423945526 0.287E-03 0.4246724380 0.0148311052 4601.3931 + 51 -154.2423680200 0.283E-03 0.4244547768 0.0148294291 4622.4110 + 52 -154.2423650664 0.277E-03 0.4246052965 0.0148220570 4681.4044 + 54 -154.2423654940 0.272E-03 0.4246804814 0.0148202142 4763.9201 + 55 -154.2423194354 0.271E-03 0.4244061801 0.0148116177 4837.8171 + 56 -154.2423296875 0.253E-03 0.4244694216 0.0148106245 4866.8212 + 57 -154.2422946649 0.251E-03 0.4243998072 0.0148009647 4880.4322 + 58 -154.2423054847 0.247E-03 0.4244179815 0.0148043020 4944.5841 + 60 -154.2423507641 0.242E-03 0.4248869000 0.0148078086 4984.3021 + 61 -154.2422740688 0.250E-03 0.4243797225 0.0147954145 5043.3008 + 62 -154.2422898488 0.247E-03 0.4244826888 0.0147976042 5068.5151 + 63 -154.2422784074 0.243E-03 0.4243360327 0.0147974696 5156.8432 + 64 -154.2423220388 0.243E-03 0.4245425001 0.0148065079 5170.4572 + 67 -154.2422982089 0.239E-03 0.4243857264 0.0148037418 5187.6621 + 68 -154.2422494660 0.241E-03 0.4240242163 0.0147967703 5234.1213 + 69 -154.2422534235 0.237E-03 0.4240729718 0.0147967400 5372.7341 + 72 -154.2422638149 0.228E-03 0.4242263000 0.0147970670 5381.8863 + 73 -154.2422513681 0.225E-03 0.4241210316 0.0147959259 5399.0582 + 74 -154.2422514713 0.222E-03 0.4242044312 0.0147923651 5489.5879 + 75 -154.2422402219 0.219E-03 0.4242165529 0.0147874540 5523.2984 + 76 -154.2422292906 0.216E-03 0.4241150617 0.0147863815 5547.9755 + 77 -154.2422217690 0.214E-03 0.4240663053 0.0147855034 5629.5642 + 78 -154.2422609955 0.215E-03 0.4243611206 0.0147903059 5706.0174 + 79 -154.2422904876 0.214E-03 0.4245453544 0.0147951657 5712.9978 + 80 -154.2422984431 0.211E-03 0.4246024462 0.0147966110 5782.3053 + 81 -154.2422603479 0.212E-03 0.4244900154 0.0147868244 5784.1081 + 82 -154.2422276998 0.212E-03 0.4243064036 0.0147810319 5857.8505 + 84 -154.2422349795 0.207E-03 0.4243755359 0.0147810629 5908.6650 + 85 -154.2422708173 0.200E-03 0.4245578576 0.0147869782 5953.7961 + 86 -154.2422933738 0.199E-03 0.4247187123 0.0147897811 6014.5411 + 87 -154.2423048869 0.197E-03 0.4247406242 0.0147928579 6040.6314 + 88 -154.2423011803 0.195E-03 0.4247582903 0.0147911282 6115.9573 + 90 -154.2423274030 0.195E-03 0.4248021615 0.0147987362 6117.6972 + 91 -154.2423119342 0.194E-03 0.4247305628 0.0147961372 6191.3197 + 92 -154.2423150156 0.192E-03 0.4247122026 0.0147981605 6254.2162 + 93 -154.2423131781 0.190E-03 0.4247083614 0.0147979109 6296.5303 + 96 -154.2422547125 0.182E-03 0.4244685917 0.0147853546 6339.6946 + 97 -154.2422346831 0.182E-03 0.4243329114 0.0147820759 6399.9511 + 98 -154.2422338632 0.180E-03 0.4242874307 0.0147829159 6439.7652 + 100 -154.2422073251 0.177E-03 0.4240722459 0.0147803349 6454.5845 + 101 -154.2421542481 0.183E-03 0.4236972243 0.0147725838 6466.8134 + 103 -154.2421818820 0.182E-03 0.4238926110 0.0147757772 6542.7005 + 104 -154.2421684381 0.181E-03 0.4237796922 0.0147738170 6643.3765 + 105 -154.2421546929 0.180E-03 0.4236568053 0.0147723723 6697.6501 + 107 -154.2421790209 0.177E-03 0.4238658344 0.0147755129 6708.3495 + 108 -154.2421859840 0.176E-03 0.4240021699 0.0147742726 6749.0041 + 110 -154.2422187238 0.172E-03 0.4242447972 0.0147782187 6770.2053 + 111 -154.2422050908 0.171E-03 0.4241689052 0.0147754918 6813.8617 + 112 -154.2421875740 0.170E-03 0.4240840586 0.0147719817 6820.3239 + 113 -154.2421912463 0.168E-03 0.4241296185 0.0147722790 6874.8762 + 114 -154.2422126527 0.168E-03 0.4242888574 0.0147749395 6982.3757 + 115 -154.2422229573 0.167E-03 0.4243098656 0.0147782277 6987.2113 + 117 -154.2422119031 0.165E-03 0.4242167360 0.0147771130 6991.0601 + 118 -154.2422057211 0.163E-03 0.4241364079 0.0147775864 7019.7982 + 120 -154.2421996250 0.164E-03 0.4241079696 0.0147765639 7095.2516 + 122 -154.2421836716 0.164E-03 0.4239971236 0.0147741407 7112.5094 + 123 -154.2421873800 0.163E-03 0.4239968293 0.0147739513 7239.6141 + 124 -154.2421621978 0.163E-03 0.4238263011 0.0147707560 7286.3992 + 125 -154.2421725574 0.162E-03 0.4239210369 0.0147715025 7357.4651 + 126 -154.2421610681 0.162E-03 0.4238406060 0.0147701772 7384.2671 + 127 -154.2421618638 0.160E-03 0.4238827945 0.0147695187 7391.4338 + 128 -154.2421585356 0.159E-03 0.4238205222 0.0147699242 7478.5465 + 129 -154.2421498213 0.158E-03 0.4237724573 0.0147688708 7479.6071 + 131 -154.2421627454 0.156E-03 0.4239289032 0.0147692339 7517.7412 + 134 -154.2421919676 0.156E-03 0.4242016423 0.0147721542 7533.3693 + 136 -154.2422035419 0.150E-03 0.4242014664 0.0147764616 7615.0661 + 137 -154.2422015840 0.149E-03 0.4241748432 0.0147769614 7639.4701 + 138 -154.2422013382 0.148E-03 0.4241733251 0.0147766339 7676.9172 + 139 -154.2422059217 0.147E-03 0.4241307756 0.0147793760 7717.6490 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 16.048798 GB ] [ VIRT MEM : 20.018578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55409.906315 s ] [ CPU TIME: 3864330.496498 s ] <<<<< .. + +* Number of generators 10840965 + +.. >>>>> [ RES MEM : 16.048798 GB ] [ VIRT MEM : 20.018578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55409.930312 s ] [ CPU TIME: 3864330.520382 s ] <<<<< .. + +* Number of selectors 10840965 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12379091 +* Number of fragmented tasks 54102 +* Number of threads for PT2 72 +* Memory (Gb) 27.89691152255982 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1257808263 0.186E-02 0.4348645962 0.0158617360 1019.4159 + 4 -154.1262403187 0.126E-02 0.4407587648 0.0158505489 1223.7479 + 5 -154.1262559986 0.104E-02 0.4413150639 0.0158322077 1513.5983 + 6 -154.1261057186 0.856E-03 0.4404789631 0.0157900960 1693.0128 + 7 -154.1265476890 0.852E-03 0.4434677130 0.0158701982 1879.8219 + 8 -154.1262905671 0.824E-03 0.4416454585 0.0158329649 2065.0058 + 9 -154.1263858281 0.730E-03 0.4427279377 0.0158399256 2268.7421 + 10 -154.1263713770 0.643E-03 0.4422562597 0.0158467682 2369.2411 + 11 -154.1265026498 0.595E-03 0.4422292438 0.0158992266 2452.0330 + 12 -154.1264218049 0.548E-03 0.4419684156 0.0158851498 2644.9711 + 13 -154.1259761155 0.679E-03 0.4395099806 0.0158033448 2794.3669 + 14 -154.1263761402 0.748E-03 0.4414020590 0.0158947363 3002.2318 + 15 -154.1261762922 0.654E-03 0.4404074475 0.0158400210 3069.0069 + 16 -154.1262691150 0.618E-03 0.4413872962 0.0158439582 3109.2849 + 17 -154.1263288123 0.583E-03 0.4417168736 0.0158582919 3174.9631 + 18 -154.1263071795 0.550E-03 0.4418627915 0.0158472211 3353.5480 + 19 -154.1263217133 0.520E-03 0.4415741514 0.0158624988 3517.9545 + 20 -154.1263958234 0.486E-03 0.4422290654 0.0158653078 3665.2849 + 21 -154.1263986652 0.462E-03 0.4420633537 0.0158706892 3759.3899 + 22 -154.1260020490 0.596E-03 0.4394437447 0.0158074257 3871.2128 + 23 -154.1259975117 0.569E-03 0.4393512974 0.0158115529 3988.9958 + 24 -154.1259950097 0.544E-03 0.4392217228 0.0158166911 4079.5681 + 25 -154.1260965490 0.532E-03 0.4401885464 0.0158208331 4179.3760 + 26 -154.1260894872 0.511E-03 0.4400049630 0.0158241693 4265.5209 + 27 -154.1260309849 0.495E-03 0.4395012427 0.0158179785 4389.9483 + 28 -154.1259336238 0.487E-03 0.4389671548 0.0158002614 4534.5130 + 29 -154.1260390816 0.481E-03 0.4397261149 0.0158137458 4798.9309 + 30 -154.1261240264 0.473E-03 0.4402555384 0.0158291993 4875.7149 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6478.3619 + 47 -154.1259503098 0.365E-03 0.4387021731 0.0158185016 6637.7069 + 48 -154.1259777570 0.358E-03 0.4387166905 0.0158270269 6651.1730 + 49 -154.1260317515 0.355E-03 0.4391188939 0.0158334221 6734.1022 + 50 -154.1260499585 0.348E-03 0.4393420513 0.0158342353 6854.8679 + 51 -154.1260338703 0.336E-03 0.4391692740 0.0158354540 6970.3771 + 52 -154.1260166745 0.329E-03 0.4391547266 0.0158297143 7002.2719 + 53 -154.1259669246 0.327E-03 0.4387796344 0.0158235377 7105.1054 + 54 -154.1259148418 0.325E-03 0.4383498893 0.0158174134 7129.6430 + 55 -154.1259067780 0.319E-03 0.4382175244 0.0158169524 7251.0369 + 56 -154.1258549239 0.318E-03 0.4380421452 0.0158042566 7260.5836 + 58 -154.1259248108 0.311E-03 0.4385255568 0.0158156469 7361.0576 + 59 -154.1258169339 0.324E-03 0.4378260019 0.0157982026 7419.8721 + 60 -154.1257937674 0.320E-03 0.4378034391 0.0157896558 7450.4349 + 61 -154.1257315376 0.320E-03 0.4374603761 0.0157781498 7535.4911 + 62 -154.1258094233 0.304E-03 0.4379180449 0.0157894017 7647.1888 + 63 -154.1259021761 0.314E-03 0.4384230979 0.0158066041 7775.9868 + 64 -154.1258523546 0.313E-03 0.4381267049 0.0157983842 7782.9779 + 65 -154.1257908027 0.314E-03 0.4377973742 0.0157874116 7819.3370 + 67 -154.1257116929 0.314E-03 0.4373753461 0.0157716618 7872.7199 + 68 -154.1256714977 0.312E-03 0.4371502112 0.0157637596 7962.0729 + 69 -154.1256380376 0.309E-03 0.4368571093 0.0157599137 8084.7532 + 71 -154.1255868760 0.305E-03 0.4366362348 0.0157487388 8199.8323 + 72 -154.1255646755 0.302E-03 0.4364852759 0.0157461423 8203.2871 + 74 -154.1255284843 0.299E-03 0.4361203882 0.0157444329 8357.1373 + 76 -154.1254671807 0.297E-03 0.4356524821 0.0157358053 8439.5720 + 77 -154.1254520969 0.294E-03 0.4355300135 0.0157344662 8538.3298 + 78 -154.1254216108 0.291E-03 0.4352806848 0.0157312499 8645.4257 + 80 -154.1253945131 0.289E-03 0.4351900059 0.0157255280 8795.3211 + 81 -154.1253773867 0.286E-03 0.4350779760 0.0157215930 8832.4570 + 82 -154.1253499971 0.284E-03 0.4349133294 0.0157167856 8952.4259 + 84 -154.1253579567 0.280E-03 0.4349370969 0.0157204099 9021.4429 + 85 -154.1254317325 0.275E-03 0.4352278361 0.0157388737 9051.1286 + 86 -154.1254354903 0.272E-03 0.4351643723 0.0157424812 9128.0199 + 87 -154.1254605003 0.270E-03 0.4353750520 0.0157450178 9275.8837 + 89 -154.1254626560 0.267E-03 0.4353995985 0.0157451833 9372.9572 + 91 -154.1254408453 0.261E-03 0.4353276152 0.0157387638 9466.2326 + 92 -154.1254205139 0.259E-03 0.4351106095 0.0157377750 9530.9809 + 93 -154.1253701995 0.261E-03 0.4347176571 0.0157306526 9579.8589 + 94 -154.1253996813 0.260E-03 0.4349143034 0.0157350840 9651.6749 + 95 -154.1253964845 0.258E-03 0.4349091742 0.0157335840 9690.3682 + 96 -154.1254468375 0.260E-03 0.4353724216 0.0157378421 9798.3219 + 97 -154.1254387785 0.257E-03 0.4352880894 0.0157373023 9859.9905 + 98 -154.1254154116 0.256E-03 0.4351031483 0.0157346011 9882.4509 + 100 -154.1254430859 0.243E-03 0.4353324634 0.0157353127 9921.3495 + 102 -154.1253481831 0.249E-03 0.4347153127 0.0157197870 9936.2702 + 103 -154.1253569790 0.247E-03 0.4348362601 0.0157192825 10073.1449 + 104 -154.1253403415 0.245E-03 0.4347593509 0.0157153600 10213.1629 + 105 -154.1253554792 0.243E-03 0.4348367074 0.0157177558 10295.6310 + 106 -154.1253331297 0.242E-03 0.4348005071 0.0157109416 10332.7540 + 109 -154.1253490592 0.236E-03 0.4348386933 0.0157153929 10388.5420 + 110 -154.1253566419 0.234E-03 0.4348971294 0.0157163719 10437.1511 + 111 -154.1253491583 0.232E-03 0.4349619232 0.0157126261 10577.3479 + 113 -154.1253172292 0.229E-03 0.4348417895 0.0157059953 10686.9489 + 114 -154.1253596158 0.230E-03 0.4351319964 0.0157118283 10726.1231 + 115 -154.1253743328 0.228E-03 0.4352242906 0.0157147905 10816.1429 + 118 -154.1253129359 0.226E-03 0.4347513202 0.0157065811 10887.2358 + 119 -154.1253094947 0.224E-03 0.4347537100 0.0157050351 10932.7131 + 120 -154.1252731931 0.225E-03 0.4345836530 0.0156980714 11032.5208 + 122 -154.1252665477 0.222E-03 0.4345414978 0.0156980151 11092.0079 + 123 -154.1252783068 0.220E-03 0.4346797462 0.0156979646 11209.4299 + 124 -154.1252558268 0.219E-03 0.4345148563 0.0156946273 11346.1929 + 125 -154.1252926232 0.221E-03 0.4348146657 0.0156992231 11415.1842 + 126 -154.1252937808 0.219E-03 0.4347998879 0.0157002369 11509.5055 + 127 -154.1252800053 0.218E-03 0.4347116529 0.0156980154 11510.8949 + 128 -154.1252902313 0.214E-03 0.4347428290 0.0157022827 11577.2395 + 129 -154.1252887486 0.212E-03 0.4347932431 0.0157000190 11589.2103 + 131 -154.1252527493 0.211E-03 0.4346677810 0.0156912710 11692.6248 + 133 -154.1253002924 0.210E-03 0.4349997749 0.0156985940 11784.5530 + 134 -154.1253300956 0.211E-03 0.4351499192 0.0157040647 11803.5749 + 135 -154.1253177559 0.210E-03 0.4350882900 0.0157013709 11897.6580 + 136 -154.1253173716 0.208E-03 0.4350644492 0.0157021453 11910.5003 + 137 -154.1252866547 0.209E-03 0.4349081420 0.0156956132 12019.6061 + 138 -154.1252881440 0.207E-03 0.4349694384 0.0156941590 12097.6212 + 141 -154.1253158490 0.204E-03 0.4351291484 0.0156988249 12163.2057 + 142 -154.1253571732 0.206E-03 0.4353794854 0.0157058987 12266.6856 + 143 -154.1253447334 0.205E-03 0.4353428015 0.0157033968 12322.3059 + 144 -154.1253349881 0.204E-03 0.4352985829 0.0157010601 12416.1270 + 145 -154.1253512414 0.200E-03 0.4354687644 0.0157003011 12424.9980 + 147 -154.1253105060 0.199E-03 0.4352441164 0.0156924186 12544.6618 + 149 -154.1252983408 0.197E-03 0.4351238332 0.0156910455 12608.2179 + 150 -154.1252657476 0.198E-03 0.4349594576 0.0156845872 12635.7549 + 151 -154.1252536345 0.197E-03 0.4348932265 0.0156823785 12643.6520 + 152 -154.1252658720 0.196E-03 0.4349877029 0.0156842495 12822.0524 + 153 -154.1252652519 0.195E-03 0.4350336006 0.0156830476 12823.1227 + 154 -154.1252541165 0.194E-03 0.4349821633 0.0156807201 12959.8799 + 156 -154.1252327943 0.192E-03 0.4348889235 0.0156753511 12998.9529 + 157 -154.1252381549 0.191E-03 0.4349134637 0.0156765387 13081.2002 + 158 -154.1252437310 0.190E-03 0.4349511376 0.0156779170 13104.7349 + 159 -154.1252238292 0.186E-03 0.4348120400 0.0156749326 13208.2636 + 160 -154.1252060740 0.186E-03 0.4347289911 0.0156713504 13210.7544 + 161 -154.1252072005 0.185E-03 0.4347120809 0.0156721453 13241.0799 + 162 -154.1252011418 0.184E-03 0.4346789676 0.0156709828 13280.4556 + 163 -154.1252224730 0.184E-03 0.4348342908 0.0156736592 13367.1532 + 165 -154.1252125471 0.182E-03 0.4348248926 0.0156705198 13440.9549 + 167 -154.1252053200 0.180E-03 0.4348013994 0.0156691057 13486.0749 + 168 -154.1251910128 0.180E-03 0.4346899182 0.0156676847 13548.4669 + 169 -154.1251661043 0.181E-03 0.4345144155 0.0156639921 13599.6381 + 170 -154.1251591348 0.180E-03 0.4344409636 0.0156637489 13666.9374 + 171 -154.1251692167 0.179E-03 0.4344954924 0.0156654428 13672.7130 + 172 -154.1251659367 0.178E-03 0.4344895879 0.0156646815 13766.7959 + 173 -154.1251678909 0.177E-03 0.4344962391 0.0156652470 13835.5219 + 174 -154.1251774039 0.176E-03 0.4345512989 0.0156670468 13884.6130 + 175 -154.1252055781 0.173E-03 0.4346982805 0.0156718312 13954.4200 + 177 -154.1252115748 0.172E-03 0.4347480110 0.0156727270 14027.3359 + 179 -154.1251885446 0.172E-03 0.4345978634 0.0156689739 14058.9390 + 180 -154.1251908226 0.171E-03 0.4346288359 0.0156692149 14067.7474 + 181 -154.1251879370 0.170E-03 0.4346151813 0.0156686292 14113.4199 + 182 -154.1251950623 0.169E-03 0.4346361006 0.0156702328 14210.9106 + 185 -154.1251972465 0.167E-03 0.4346066032 0.0156713171 14213.7449 + 186 -154.1252099729 0.166E-03 0.4346722734 0.0156738093 14322.9509 + 188 -154.1252047914 0.165E-03 0.4346123809 0.0156736199 14394.9662 + 189 -154.1252083807 0.164E-03 0.4346668371 0.0156739411 14458.4273 + 191 -154.1252025808 0.163E-03 0.4346259120 0.0156732971 14512.9787 + 192 -154.1251910912 0.162E-03 0.4345251796 0.0156722618 14639.1380 + 194 -154.1252210381 0.160E-03 0.4348148564 0.0156733136 14718.4270 + 197 -154.1252629834 0.161E-03 0.4350613280 0.0156807622 14733.7286 + 198 -154.1252610767 0.160E-03 0.4350348235 0.0156807580 14835.5109 + 201 -154.1252802259 0.159E-03 0.4352040993 0.0156825905 14865.3120 + 202 -154.1252783806 0.159E-03 0.4351894357 0.0156822140 14937.4503 + 203 -154.1252913950 0.158E-03 0.4352309432 0.0156853419 14972.6339 + 204 -154.1252971988 0.158E-03 0.4352356516 0.0156873657 15010.6950 + 205 -154.1252778326 0.158E-03 0.4350940562 0.0156845052 15026.0865 + 206 -154.1252616111 0.158E-03 0.4350122393 0.0156811826 15037.7562 + 208 -154.1252232382 0.159E-03 0.4347416130 0.0156758438 15059.4302 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.8393065 1.191460 + # Total weight 0.8393065 2.541762 + +.. >>>>> [ RES MEM : 17.105507 GB ] [ VIRT MEM : 21.117588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70508.845484 s ] [ CPU TIME: 4940016.239376 s ] <<<<< .. + +* Number of generators 14811643 + +.. >>>>> [ RES MEM : 17.105507 GB ] [ VIRT MEM : 21.117588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70508.876419 s ] [ CPU TIME: 4940016.270182 s ] <<<<< .. + +* Number of selectors 14811643 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8014963 1.247666 + # Total weight 0.8014963 2.661668 + +Summary at N_det = 15369849 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16597587 -154.04603727 +# Excit. (au) 0.00000000 0.11993861 +# Excit. (eV) 0.00000000 3.26369700 +# PT2 -0.07623005 0.00014682 -0.07918597 0.00015900 +# rPT2 -0.07511982 0.00014468 -0.07796382 0.00015655 +# +# E+PT2 -154.24220592 0.00014682 -154.12522324 0.00015900 +# E+rPT2 -154.24109570 0.00014468 -154.12400109 0.00015655 +# Excit. (au) 0.00000000 0.00020763 0.11698268 0.00021642 +# Excit. (eV) 0.00000000 0.00564985 3.18326220 0.00588899 +# ============ ============================= ============================= + + N_det = 15369849 + N_states = 2 + N_sop = 638972 + + * State 1 + < S^2 > = 2.017023623279579E-013 + E = -154.165975873500 + Variance = 0.424130775626973 + PT norm = 0.121570457013387 + PT2 = -7.623004820360380E-002 + rPT2 = -7.511982407712857E-002 + E+PT2 = -154.242205921703 +/- 1.468153496361664E-004 + E+rPT2 = -154.241095697577 +/- 1.446771121937918E-004 + + * State 2 + < S^2 > = 5.481135503666599E-010 + E = -154.046037266820 + Variance = 0.434741612990036 + PT norm = 0.125203210016650 + PT2 = -7.918597140492933E-002 + rPT2 = -7.796382269837769E-002 + E+PT2 = -154.125223238225 +/- 1.590007604268523E-004 + E+rPT2 = -154.124001089518 +/- 1.565467579028104E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.119938606679739 3.26369699896820 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116982683478413 3.18326220029569 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.117094608058494 3.18630782443818 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.542599997790 + Vee = 148.604669288352 + Vecp = 0.000000000000000E+000 + T = 153.933383055897 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.700002483180 + Vee = 148.024990400326 + Vecp = 0.000000000000000E+000 + T = 153.790403035993 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0775 -154.28117095 + -0.0809 -154.28292290 + -0.0887 -154.27562007 + -0.1155 -154.26440179 + -0.1624 -154.25914117 + -0.2178 -154.25672109 + -0.2866 -154.25495732 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0805 -154.16294555 0.11822539 3.21707807 + -0.0839 -154.15461387 0.12830903 3.49146784 + -0.0900 -154.16698128 0.10863879 2.95621323 + -0.1137 -154.15752262 0.10687917 2.90833159 + -0.1699 -154.14598663 0.11315454 3.07909305 + -0.2409 -154.14153223 0.11518886 3.13444963 + -0.3032 -154.13958259 0.11537473 3.13950741 + =========== =================== =================== =================== + +Wall time: 19:36:14 + diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.natorb.out new file mode 100644 index 0000000..973d920 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.natorb.out @@ -0,0 +1,265 @@ +Date: 24/01/2021 07:11:10 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.58:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027017 s ] [ CPU TIME: 0.032655 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032026 s ] [ CPU TIME: 0.033143 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040138 s ] [ CPU TIME: 0.034003 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045608 s ] [ CPU TIME: 0.034996 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095859 s ] [ CPU TIME: 2.178052 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113713 s ] [ CPU TIME: 3.300968 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 15369849 +* Dimension of the psi arrays 15369849 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1390406 +* Number of unique alpha determinants 1390406 + Read psi_coef 15369849 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.179977 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.862095 s ] [ CPU TIME: 6037.293229 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 4.180305 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.881430 s ] [ CPU TIME: 6038.663937 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9850331979 9.9850331979 + 6 1.9806374880 11.9656706860 + 7 1.9785865950 13.9442572810 + 8 1.9757107986 15.9199680796 + 9 1.9748668077 17.8948348873 + 10 1.9709354466 19.8657703339 + 11 1.9626200187 21.8283903526 + 12 1.9618383062 23.7902286587 + 13 1.9480516630 25.7382803217 + 14 1.4483638189 27.1866441406 + 15 0.5295911127 27.7162352533 + 16 0.0356890265 27.7519242798 + 17 0.0269369078 27.7788611876 + 18 0.0207126469 27.7995738345 + 19 0.0164786155 27.8160524500 + 20 0.0148992706 27.8309517206 + 21 0.0148501296 27.8458018501 + 22 0.0127074977 27.8585093478 + 23 0.0120945052 27.8706038530 + 24 0.0091746861 27.8797785391 + 25 0.0090136847 27.8887922239 + 26 0.0080889940 27.8968812179 + 27 0.0075250548 27.9044062727 + 28 0.0068444998 27.9112507725 + 29 0.0067614702 27.9180122427 + 30 0.0066826500 27.9246948927 + 31 0.0066595634 27.9313544561 + 32 0.0054290312 27.9367834872 + 33 0.0047018011 27.9414852884 + 34 0.0045044231 27.9459897115 + 35 0.0042322361 27.9502219476 + 36 0.0038449854 27.9540669330 + 37 0.0031002459 27.9571671789 + 38 0.0029625767 27.9601297556 + 39 0.0027121672 27.9628419228 + 40 0.0027056082 27.9655475310 + 41 0.0025366967 27.9680842277 + 42 0.0021756323 27.9702598600 + 43 0.0021749778 27.9724348378 + 44 0.0017879997 27.9742228375 + 45 0.0017848000 27.9760076375 + 46 0.0016062202 27.9776138577 + 47 0.0014962988 27.9791101566 + 48 0.0014956096 27.9806057661 + 49 0.0012701243 27.9818758904 + 50 0.0010825453 27.9829584357 + 51 0.0010503734 27.9840088091 + 52 0.0010062651 27.9850150741 + 53 0.0008227547 27.9858378289 + 54 0.0008182792 27.9866561081 + 55 0.0007899231 27.9874460312 + 56 0.0006993934 27.9881454246 + 57 0.0006831212 27.9888285458 + 58 0.0006522403 27.9894807861 + 59 0.0006173373 27.9900981234 + 60 0.0005466763 27.9906447996 + 61 0.0005235865 27.9911683862 + 62 0.0004906156 27.9916590018 + 63 0.0004770843 27.9921360861 + 64 0.0004769136 27.9926129997 + 65 0.0004638058 27.9930768055 + 66 0.0003887708 27.9934655763 + 67 0.0003678495 27.9938334259 + 68 0.0003194028 27.9941528287 + 69 0.0003170398 27.9944698685 + 70 0.0003130303 27.9947828988 + 71 0.0003112356 27.9950941343 + 72 0.0003075200 27.9954016544 + 73 0.0002800331 27.9956816875 + 74 0.0002681626 27.9959498501 + 75 0.0002534038 27.9962032539 + 76 0.0002303810 27.9964336349 + 77 0.0002130013 27.9966466362 + 78 0.0001726529 27.9968192892 + 79 0.0001687013 27.9969879904 + 80 0.0001654240 27.9971534145 + 81 0.0001623664 27.9973157809 + 82 0.0001618354 27.9974776163 + 83 0.0001511658 27.9976287821 + 84 0.0001438751 27.9977726572 + 85 0.0001412845 27.9979139417 + 86 0.0001343569 27.9980482987 + 87 0.0001317948 27.9981800935 + 88 0.0001207256 27.9983008191 + 89 0.0001190500 27.9984198690 + 90 0.0001125064 27.9985323754 + 91 0.0001082623 27.9986406377 + 92 0.0000935937 27.9987342314 + 93 0.0000881700 27.9988224014 + 94 0.0000788403 27.9989012417 + 95 0.0000740872 27.9989753289 + 96 0.0000714491 27.9990467779 + 97 0.0000657488 27.9991125267 + 98 0.0000603570 27.9991728837 + 99 0.0000594609 27.9992323446 + 100 0.0000513509 27.9992836955 + 101 0.0000495493 27.9993332447 + 102 0.0000470522 27.9993802969 + 103 0.0000466914 27.9994269883 + 104 0.0000403681 27.9994673564 + 105 0.0000395903 27.9995069466 + 106 0.0000387862 27.9995457329 + 107 0.0000382014 27.9995839343 + 108 0.0000380497 27.9996219840 + 109 0.0000361621 27.9996581461 + 110 0.0000334882 27.9996916343 + 111 0.0000321675 27.9997238018 + 112 0.0000302339 27.9997540357 + 113 0.0000286531 27.9997826888 + 114 0.0000259715 27.9998086602 + 115 0.0000259224 27.9998345827 + 116 0.0000255663 27.9998601489 + 117 0.0000244052 27.9998845542 + 118 0.0000243883 27.9999089425 + 119 0.0000197055 27.9999286480 + 120 0.0000133223 27.9999419703 + 121 0.0000131855 27.9999551558 + 122 0.0000100623 27.9999652181 + 123 0.0000073430 27.9999725611 + 124 0.0000072179 27.9999797790 + 125 0.0000059770 27.9999857560 + 126 0.0000049568 27.9999907129 + 127 0.0000049182 27.9999956311 + 128 0.0000043689 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.911975 s ] [ CPU TIME: 6040.823016 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.912780 s ] [ CPU TIME: 6040.881030 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:58 + diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.nofci.out new file mode 100644 index 0000000..e1f5ef5 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.nofci.out @@ -0,0 +1,4994 @@ +Date: 24/01/2021 07:15:39 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.58:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001038 s ] [ CPU TIME: 0.141631 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002865 s ] [ CPU TIME: 0.250272 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007247 s ] [ CPU TIME: 0.520981 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017759 s ] [ CPU TIME: 1.170906 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020103 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.025515 s ] [ CPU TIME: 1.640518 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028757 s ] [ CPU TIME: 1.851332 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020184 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033286 s ] [ CPU TIME: 2.111582 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037299 s ] [ CPU TIME: 2.334408 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041181 s ] [ CPU TIME: 2.594314 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042851 s ] [ CPU TIME: 2.711011 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021923 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121229 s ] [ CPU TIME: 5.809352 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022083 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124539 s ] [ CPU TIME: 6.020698 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127767 s ] [ CPU TIME: 6.227215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130199 s ] [ CPU TIME: 6.383114 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 454.351669000000 s + wall time : 7.70109295845032 s ( x 58.9983358792527 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.261135 GB ] [ VIRT MEM : 5.414635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.788611 s ] [ CPU TIME: 457.585125 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 6.617647 % in 10.3254921436310 s 649.556533813477 MB + Molecular integrals provided: + Size of MO map 650.039398193359 MB + Number of MO integrals: 34067142 + cpu time : 946.695898000000 s + wall time : 16.7323219776154 s ( x 56.5788716752222 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.553013 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.478459 s ] [ CPU TIME: 1403.905922 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.553013 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.479969 s ] [ CPU TIME: 1404.010355 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554733 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.494073 s ] [ CPU TIME: 1404.711661 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554733 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.494691 s ] [ CPU TIME: 1404.755393 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.557755 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.535197 s ] [ CPU TIME: 1406.992555 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.557827 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.579026 s ] [ CPU TIME: 1410.018381 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.557827 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.579661 s ] [ CPU TIME: 1410.063248 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.558331 GB ] [ VIRT MEM : 6.773369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.580897 s ] [ CPU TIME: 1410.149886 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.583566 s ] [ CPU TIME: 1410.334387 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.584138 s ] [ CPU TIME: 1410.375059 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.585577 s ] [ CPU TIME: 1410.475676 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.586238 s ] [ CPU TIME: 1410.522440 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.576385 GB ] [ VIRT MEM : 6.801453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.589867 s ] [ CPU TIME: 1410.777431 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.576385 GB ] [ VIRT MEM : 6.801453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.591225 s ] [ CPU TIME: 1410.872860 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.578552 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.619779 s ] [ CPU TIME: 1411.879378 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.578552 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.620442 s ] [ CPU TIME: 1411.926103 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.579021 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.625101 s ] [ CPU TIME: 1412.250027 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.579021 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.626695 s ] [ CPU TIME: 1412.360592 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.901085 s ] [ CPU TIME: 1533.730200 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.901755 s ] [ CPU TIME: 1533.770315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.902373 s ] [ CPU TIME: 1533.806506 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.903376 s ] [ CPU TIME: 1533.866187 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.903651 s ] [ CPU TIME: 1533.883673 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.904265 s ] [ CPU TIME: 1533.921119 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489250 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.913018 s ] [ CPU TIME: 1534.466343 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489250 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.913642 s ] [ CPU TIME: 1534.505898 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.489479 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.914914 s ] [ CPU TIME: 1534.587247 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489479 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.916079 s ] [ CPU TIME: 1534.664360 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.917181 s ] [ CPU TIME: 1534.737099 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.917968 s ] [ CPU TIME: 1534.789394 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.918924 s ] [ CPU TIME: 1534.852764 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.919523 s ] [ CPU TIME: 1534.892673 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.919803 s ] [ CPU TIME: 1534.911597 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6613085388 0.000000 0.323E-14 -153.5638798106 0.000000 0.289E-10 + 2 -153.6613085388 0.000000 0.106E-14 -153.5638798106 0.000000 0.582E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.493866 GB ] [ VIRT MEM : 8.799976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.996411 s ] [ CPU TIME: 1540.158718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.493866 GB ] [ VIRT MEM : 8.799976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.997359 s ] [ CPU TIME: 1540.225232 s ] <<<<< .. + +* Energy of state 1 -153.6613085387646 +* S^2 of state 1 0.4533299378618495E-14 +* Energy of state 2 -153.5638798106434 +* S^2 of state 2 0.1372207999030229E-09 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.205732 s ] [ CPU TIME: 1553.246026 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.049547 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.206585 s ] [ CPU TIME: 1553.307438 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.208126 s ] [ CPU TIME: 1553.417956 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.208443 s ] [ CPU TIME: 1553.440647 s ] <<<<< .. + +* Number of generators 705 + +.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.208720 s ] [ CPU TIME: 1553.461135 s ] <<<<< .. + +* Number of selectors 705 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6613085387646 +* PT2 Energy denominator -153.5638798106434 + +.. >>>>> [ RES MEM : 3.498634 GB ] [ VIRT MEM : 8.810879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.216440 s ] [ CPU TIME: 1554.014561 s ] <<<<< .. + +* Number of generators 345 + +.. >>>>> [ RES MEM : 3.498634 GB ] [ VIRT MEM : 8.810879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.216770 s ] [ CPU TIME: 1554.038815 s ] <<<<< .. + +* Number of selectors 345 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 345 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258668478578329E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.508495 GB ] [ VIRT MEM : 8.824432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.257582 s ] [ CPU TIME: 1556.285803 s ] <<<<< .. + + 3 -154.2229754062 0.224 1.3881372412 0.3203415469 13.3165 + 344 -154.4159748728 0.00 1.6375960984 0.4621130049 13.3239 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.527863 GB ] [ VIRT MEM : 8.840073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.566166 s ] [ CPU TIME: 2508.321745 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 3.527863 GB ] [ VIRT MEM : 8.840073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.566471 s ] [ CPU TIME: 2508.343868 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 360 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258742630481720E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1190561084 0.211 1.4001742326 0.2784537457 1.8134 + 326 -154.2944480811 0.365E-02 1.6195986686 0.3918633048 2.8312 + 359 -154.2956127906 0.00 1.6196719658 0.3927816384 3.0030 +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.049547 + +.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.593138 s ] [ CPU TIME: 2721.594727 s ] <<<<< .. + +* Number of generators 705 + +.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.593447 s ] [ CPU TIME: 2721.617167 s ] <<<<< .. + +* Number of selectors 705 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9651821 1.036074 + # Total weight 0.9651821 2.123482 +* Correlation ratio 0.4020087986056190E-03 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66130854 -153.56387981 +# Excit. (au) 0.00000000 0.09742873 +# Excit. (eV) 0.00000000 2.65117177 +# PT2 -0.75466633 0.00000000 -0.73173298 0.00000000 +# rPT2 -0.51614775 0.00000000 -0.52537523 0.00000000 +# +# E+PT2 -154.41597487 0.00000000 -154.29561279 0.00000000 +# E+rPT2 -154.17745629 0.00000000 -154.08925505 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.12036208 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.27522036 0.00000000 +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 4.533299378618495E-015 + E = -153.661308538765 + Variance = 1.63759609838226 + PT norm = 0.679788941460340 + PT2 = -0.754666334060449 + rPT2 = -0.516147747482532 + E+PT2 = -154.415974872825 +/- 0.000000000000000E+000 + E+rPT2 = -154.177456286247 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.372207999030229E-010 + E = -153.563879810643 + Variance = 1.61967196581105 + PT norm = 0.626722935908052 + PT2 = -0.731732979983282 + rPT2 = -0.525375234575501 + E+PT2 = -154.295612790627 +/- 0.000000000000000E+000 + E+rPT2 = -154.089255045219 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.742872812125825E-002 2.65117176516572 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120362082198425 3.27522035927506 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 8.820124102828686E-002 2.40007895387632 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.597087 s ] [ CPU TIME: 2721.874046 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.077610482400 + Vee = 149.153549679881 + Vecp = 0.000000000000000E+000 + T = 153.424180483713 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.644226714465 + Vee = 148.766014923742 + Vecp = 0.000000000000000E+000 + T = 153.475760200039 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.700586 s ] [ CPU TIME: 2729.134444 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.703832 s ] [ CPU TIME: 2729.352577 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.706795 s ] [ CPU TIME: 2729.551436 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.725415 s ] [ CPU TIME: 2730.824824 s ] <<<<< .. + +* Number of unique alpha determinants 1798 +* Number of unique beta determinants 1798 + +.. >>>>> [ RES MEM : 3.531227 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.775561 s ] [ CPU TIME: 2734.367895 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5508 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1274087652564049E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6614276006 0.000097 0.286E+00 -153.5638978888 0.000015 0.211E+00 + 2 -153.8747782926 0.000335 0.105E-01 -153.7657352719 0.000085 0.100E-01 + 3 -153.8851258553 0.000068 0.447E-03 -153.7741330671 0.000008 0.426E-03 + 4 -153.8857243610 0.000007 0.520E-04 -153.7746337979 0.000001 0.526E-04 + 5 -153.8857941608 0.000000 0.101E-04 -153.7747006378 0.000000 0.914E-05 + 6 -153.8858087854 0.000000 0.226E-05 -153.7747144998 0.000000 0.198E-05 + 7 -153.8858118691 0.000000 0.271E-06 -153.7747168631 0.000000 0.368E-06 + 8 -153.8858122550 0.000000 0.463E-07 -153.7747173709 0.000000 0.585E-07 + 9 -153.8858123137 0.000000 0.101E-07 -153.7747174722 0.000000 0.157E-07 + 10 -153.8858123288 0.000000 0.176E-08 -153.7747174946 0.000000 0.461E-08 + 11 -153.8858123316 0.000000 0.459E-09 -153.7747174997 0.000000 0.103E-08 + 12 -153.8858123323 0.000000 0.919E-10 -153.7747175009 0.000000 0.153E-09 + 13 -153.8858123325 0.000000 0.116E-10 -153.7747175012 0.000000 0.281E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.542717 GB ] [ VIRT MEM : 9.102669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.312626 s ] [ CPU TIME: 2772.782585 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.313216 s ] [ CPU TIME: 2772.825851 s ] <<<<< .. + +* Energy of state 1 -153.8858123324576 +* S^2 of state 1 0.1327278607027878E-10 +* Energy of state 2 -153.7747175011731 +* S^2 of state 2 0.1630033550307829E-11 +* Saved determinants 5508 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9651821 1.036074 + # Total weight 0.9651821 2.047043 + +.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.559739 s ] [ CPU TIME: 2785.778746 s ] <<<<< .. + +* Number of generators 3898 + +.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.560029 s ] [ CPU TIME: 2785.800332 s ] <<<<< .. + +* Number of selectors 3898 +* Number of comb teeth 74 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8858123324576 +* PT2 Energy denominator -153.7747175011731 + +.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.570538 s ] [ CPU TIME: 2786.552594 s ] <<<<< .. + +* Number of generators 1219 + +.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.570814 s ] [ CPU TIME: 2786.572961 s ] <<<<< .. + +* Number of selectors 1219 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* Number of tasks 1219 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7793333429843187E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2658750738 0.260E-03 1.1634292964 0.1348974955 14.6222 + 497 -154.2657657448 0.00 1.1631133949 0.1348575219 14.6347 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.616768 GB ] [ VIRT MEM : 9.173279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.239241 s ] [ CPU TIME: 3825.877858 s ] <<<<< .. + +* Number of generators 2683 + +.. >>>>> [ RES MEM : 3.616768 GB ] [ VIRT MEM : 9.173279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.239520 s ] [ CPU TIME: 3825.897897 s ] <<<<< .. + +* Number of selectors 2683 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 2683 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7800603438168764E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1545450350 0.801E-03 1.1512128553 0.1369063607 3.8382 + 6 -154.1546758444 0.281E-03 1.1515779755 0.1369501318 4.8906 +========== ================= =========== =============== =============== ================= + n_d = 7789 + Using pt2-matching weight in selection + # PT2 weight 0.9651821 1.036074 + # Total weight 0.9651821 2.047043 + +.. >>>>> [ RES MEM : 3.619614 GB ] [ VIRT MEM : 9.169453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.440501 s ] [ CPU TIME: 4264.845394 s ] <<<<< .. + +* Number of generators 3898 + +.. >>>>> [ RES MEM : 3.619614 GB ] [ VIRT MEM : 9.169453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.440789 s ] [ CPU TIME: 4264.866985 s ] <<<<< .. + +* Number of selectors 3898 +* Number of comb teeth 74 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9692461 1.031730 + # Total weight 0.9692461 2.038460 +* Correlation ratio 0.4016187728636018 + +Summary at N_det = 5508 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.88581233 -153.77471750 +# Excit. (au) 0.00000000 0.11109483 +# Excit. (eV) 0.00000000 3.02304552 +# PT2 -0.37995341 0.00000000 -0.37984823 0.00021317 +# rPT2 -0.33480274 0.00000000 -0.33410010 0.00018749 +# +# E+PT2 -154.26576574 0.00000000 -154.15456573 0.00021317 +# E+rPT2 -154.22061508 0.00000000 -154.10881760 0.00018749 +# Excit. (au) 0.00000000 0.00000000 0.11120002 0.00021317 +# Excit. (eV) 0.00000000 0.00000000 3.02590781 0.00580055 +# ============ ============================= ============================= + + N_det = 5508 + N_states = 2 + N_sop = 1657 + + * State 1 + < S^2 > = 1.327278607027878E-011 + E = -153.885812332458 + Variance = 1.16311339491178 + PT norm = 0.367229522161170 + PT2 = -0.379953412331970 + rPT2 = -0.334802743942871 + E+PT2 = -154.265765744790 +/- 0.000000000000000E+000 + E+rPT2 = -154.220615076401 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.630033550307829E-012 + E = -153.774717501173 + Variance = 1.15100970362963 + PT norm = 0.370039726542998 + PT2 = -0.379848225024335 + rPT2 = -0.334100099166164 + E+PT2 = -154.154565726197 +/- 2.131661286374976E-004 + E+rPT2 = -154.108817600339 +/- 1.874928458915205E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.111094831284561 3.02304551888338 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.111200018592195 3.02590781243305 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.111797476061270 3.04216546460034 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.867885969843 + Vee = 149.244969945424 + Vecp = 0.000000000000000E+000 + T = 153.898531911920 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.749885704661 + Vee = 148.481604696389 + Vecp = 0.000000000000000E+000 + T = 153.654991727058 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5161 -154.30029569 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5254 -154.14298750 0.15730819 4.28057567 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3203 +* Number of unique beta determinants 3203 + +.. >>>>> [ RES MEM : 3.621391 GB ] [ VIRT MEM : 9.170532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.578323 s ] [ CPU TIME: 4274.606281 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13301 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2722656726837158E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8858168669 0.000004 0.421E-01 -153.7747207195 0.000003 0.431E-01 + 2 -153.9755137760 0.000010 0.388E-02 -153.8633172873 0.000010 0.387E-02 + 3 -153.9775764638 0.000003 0.265E-03 -153.8651416714 0.000003 0.302E-03 + 4 -153.9778605786 0.000000 0.884E-05 -153.8653981496 0.000000 0.753E-05 + 5 -153.9778766247 0.000000 0.985E-06 -153.8654110815 0.000000 0.801E-06 + 6 -153.9778784429 0.000000 0.182E-06 -153.8654124195 0.000000 0.157E-06 + 7 -153.9778788273 0.000000 0.460E-07 -153.8654126820 0.000000 0.388E-07 + 8 -153.9778789077 0.000000 0.869E-08 -153.8654127338 0.000000 0.797E-08 + 9 -153.9778789255 0.000000 0.130E-08 -153.8654127449 0.000000 0.130E-08 + 10 -153.9778789282 0.000000 0.153E-09 -153.8654127472 0.000000 0.197E-09 + 11 -153.9778789285 0.000000 0.234E-10 -153.8654127476 0.000000 0.416E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.638325 GB ] [ VIRT MEM : 9.185421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.281128 s ] [ CPU TIME: 4325.082376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.633575 GB ] [ VIRT MEM : 9.179466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.282167 s ] [ CPU TIME: 4325.157880 s ] <<<<< .. + +* Energy of state 1 -153.9778789284538 +* S^2 of state 1 0.7309345535984365E-11 +* Energy of state 2 -153.8654127475756 +* S^2 of state 2 0.1278830392835327E-10 +* Saved determinants 13301 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9692461 1.031730 + # Total weight 0.9692461 2.045494 + +.. >>>>> [ RES MEM : 3.626858 GB ] [ VIRT MEM : 9.174442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.686565 s ] [ CPU TIME: 4344.337068 s ] <<<<< .. + +* Number of generators 11610 + +.. >>>>> [ RES MEM : 3.626858 GB ] [ VIRT MEM : 9.174442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.686876 s ] [ CPU TIME: 4344.360379 s ] <<<<< .. + +* Number of selectors 11610 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9778789284538 +* PT2 Energy denominator -153.8654127475756 + +.. >>>>> [ RES MEM : 3.627277 GB ] [ VIRT MEM : 9.172779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.699201 s ] [ CPU TIME: 4345.244533 s ] <<<<< .. + +* Number of generators 3155 + +.. >>>>> [ RES MEM : 3.627277 GB ] [ VIRT MEM : 9.172779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.699511 s ] [ CPU TIME: 4345.267079 s ] <<<<< .. + +* Number of selectors 3155 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 3155 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1632820399478078 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2528283338 0.283E-03 0.9540805916 0.0852797001 18.3357 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.846672 GB ] [ VIRT MEM : 9.361504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.804218 s ] [ CPU TIME: 5693.217004 s ] <<<<< .. + +* Number of generators 8468 + +.. >>>>> [ RES MEM : 3.846672 GB ] [ VIRT MEM : 9.361504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.804538 s ] [ CPU TIME: 5693.240656 s ] <<<<< .. + +* Number of selectors 8468 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 8468 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1635450138151646 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1398115589 0.118E-02 0.9423673093 0.0862716333 8.9112 + 9 -154.1401536113 0.389E-03 0.9441791545 0.0863225873 10.3846 +========== ================= =========== =============== =============== ================= + n_d = 18810 + Using pt2-matching weight in selection + # PT2 weight 0.9692461 1.031730 + # Total weight 0.9692461 2.045494 + +.. >>>>> [ RES MEM : 3.859840 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.788907 s ] [ CPU TIME: 6612.988814 s ] <<<<< .. + +* Number of generators 11610 + +.. >>>>> [ RES MEM : 3.859840 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.789218 s ] [ CPU TIME: 6613.011679 s ] <<<<< .. + +* Number of selectors 11610 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.9681635 1.032883 + # Total weight 0.9681635 2.047781 +* Correlation ratio 0.5562454420650342 + +Summary at N_det = 13301 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.97787893 -153.86541275 +# Excit. (au) 0.00000000 0.11246618 +# Excit. (eV) 0.00000000 3.06036186 +# PT2 -0.27422752 0.00001337 -0.27467750 0.00032126 +# rPT2 -0.25271518 0.00001233 -0.25285644 0.00029574 +# +# E+PT2 -154.25210645 0.00001337 -154.14009025 0.00032126 +# E+rPT2 -154.23059411 0.00001233 -154.11826918 0.00029574 +# Excit. (au) 0.00000000 0.00001891 0.11201620 0.00032154 +# Excit. (eV) 0.00000000 0.00051468 3.04811732 0.00874943 +# ============ ============================= ============================= + + N_det = 13301 + N_states = 2 + N_sop = 2638 + + * State 1 + < S^2 > = 7.309345535984365E-012 + E = -153.977878928454 + Variance = 0.950595407092814 + PT norm = 0.291761641056139 + PT2 = -0.274227524300488 + rPT2 = -0.252715181104228 + E+PT2 = -154.252106452754 +/- 1.337421023882634E-005 + E+rPT2 = -154.230594109558 +/- 1.232504275875494E-005 + + * State 2 + < S^2 > = 1.278830392835327E-011 + E = -153.865412747576 + Variance = 0.944061070920347 + PT norm = 0.293765633853469 + PT2 = -0.274677502424768 + rPT2 = -0.252856435167041 + E+PT2 = -154.140090250000 +/- 3.212572502004061E-004 + E+rPT2 = -154.118269182743 +/- 2.957357713687883E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112466180878187 3.06036185660943 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.112016202753907 3.04811732338973 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.112324926815376 3.05651813627908 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.897302932670 + Vee = 149.122638924450 + Vecp = 0.000000000000000E+000 + T = 153.958213299725 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.887222844901 + Vee = 148.433515630186 + Vecp = 0.000000000000000E+000 + T = 153.749722687099 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3348 -154.26131561 + -0.5161 -154.28596675 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3341 -154.14768555 0.11363006 3.09203267 + -0.5254 -154.14464413 0.14132262 3.84558577 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6208 +* Number of unique beta determinants 6208 + +.. >>>>> [ RES MEM : 3.864555 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.051248 s ] [ CPU TIME: 6631.488769 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32131 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6107621267437935E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9778828708 0.000003 0.281E-01 -153.8654153527 0.000002 0.293E-01 + 2 -154.0506216386 0.000004 0.214E-02 -153.9384386803 0.000006 0.227E-02 + 3 -154.0520655350 0.000001 0.189E-03 -153.9399177889 0.000001 0.256E-03 + 4 -154.0522638825 0.000000 0.769E-05 -153.9401321067 0.000000 0.640E-05 + 5 -154.0522762399 0.000000 0.811E-06 -153.9401431164 0.000000 0.651E-06 + 6 -154.0522776108 0.000000 0.792E-07 -153.9401442306 0.000000 0.108E-06 + 7 -154.0522777805 0.000000 0.832E-08 -153.9401444573 0.000000 0.223E-07 + 8 -154.0522777981 0.000000 0.101E-08 -153.9401445015 0.000000 0.492E-08 + 9 -154.0522777999 0.000000 0.158E-09 -153.9401445093 0.000000 0.746E-09 + 10 -154.0522778002 0.000000 0.262E-10 -153.9401445106 0.000000 0.810E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.924099 GB ] [ VIRT MEM : 9.703049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.908276 s ] [ CPU TIME: 6764.669128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.908287 GB ] [ VIRT MEM : 9.681206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.910735 s ] [ CPU TIME: 6764.846387 s ] <<<<< .. + +* Energy of state 1 -154.0522778002451 +* S^2 of state 1 0.2664008132207466E-11 +* Energy of state 2 -153.9401445106466 +* S^2 of state 2 0.3838436766020665E-11 +* Saved determinants 32131 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9681635 1.032883 + # Total weight 0.9681635 2.052938 + +.. >>>>> [ RES MEM : 3.893661 GB ] [ VIRT MEM : 9.665428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.613573 s ] [ CPU TIME: 6796.945083 s ] <<<<< .. + +* Number of generators 30251 + +.. >>>>> [ RES MEM : 3.893661 GB ] [ VIRT MEM : 9.665428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.613931 s ] [ CPU TIME: 6796.971571 s ] <<<<< .. + +* Number of selectors 30251 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0522778002451 +* PT2 Energy denominator -153.9401445106466 + +.. >>>>> [ RES MEM : 3.900200 GB ] [ VIRT MEM : 9.670856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.637187 s ] [ CPU TIME: 6798.640740 s ] <<<<< .. + +* Number of generators 7882 + +.. >>>>> [ RES MEM : 3.900200 GB ] [ VIRT MEM : 9.670856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.637496 s ] [ CPU TIME: 6798.663480 s ] <<<<< .. + +* Number of selectors 7882 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* Number of tasks 7882 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3695084755867720 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2492851178 0.684E-03 0.7636253009 0.0544339440 28.0264 + 46 -154.2490496866 0.861E-04 0.7610373904 0.0544639069 29.1492 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.282234 GB ] [ VIRT MEM : 9.959301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.923040 s ] [ CPU TIME: 8937.220844 s ] <<<<< .. + +* Number of generators 22421 + +.. >>>>> [ RES MEM : 4.282234 GB ] [ VIRT MEM : 9.959301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.923390 s ] [ CPU TIME: 8937.245165 s ] <<<<< .. + +* Number of selectors 22421 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23165 +* Number of fragmented tasks 372 +* Number of threads for PT2 72 +* Memory (Gb) 0.3703040505573154 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1372209334 0.104E-02 0.7603390141 0.0547510067 7.7415 + 4 -154.1369341005 0.800E-03 0.7580865611 0.0547389947 9.3399 + 5 -154.1367929017 0.622E-03 0.7575773456 0.0546957726 11.8646 + 7 -154.1372159815 0.571E-03 0.7591995596 0.0548026471 13.4314 + 9 -154.1370725189 0.516E-03 0.7582487594 0.0547887031 15.2710 + 11 -154.1371080291 0.406E-03 0.7582167247 0.0548035756 17.4652 + 14 -154.1370093704 0.283E-03 0.7572047212 0.0548082279 19.2356 + 18 -154.1370235671 0.228E-03 0.7573328900 0.0548108047 20.5679 + 19 -154.1368775746 0.194E-03 0.7567448112 0.0547712255 21.5985 +========== ================= =========== =============== =============== ================= + n_d = 45440 + Using pt2-matching weight in selection + # PT2 weight 0.9681635 1.032883 + # Total weight 0.9681635 2.052938 + +.. >>>>> [ RES MEM : 4.283222 GB ] [ VIRT MEM : 9.954956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.819317 s ] [ CPU TIME: 10783.010577 s ] <<<<< .. + +* Number of generators 30251 + +.. >>>>> [ RES MEM : 4.283222 GB ] [ VIRT MEM : 9.954956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.819696 s ] [ CPU TIME: 10783.038057 s ] <<<<< .. + +* Number of selectors 30251 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.004200 0.9958176 + # Total weight 1.004200 1.979267 +* Correlation ratio 0.6770138638439890 + +Summary at N_det = 32131 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.05227780 -153.94014451 +# Excit. (au) 0.00000000 0.11213329 +# Excit. (eV) 0.00000000 3.05130342 +# PT2 -0.19678542 0.00007684 -0.19673306 0.00019400 +# rPT2 -0.18662055 0.00007287 -0.18651728 0.00018393 +# +# E+PT2 -154.24906322 0.00007684 -154.13687757 0.00019400 +# E+rPT2 -154.23889835 0.00007287 -154.12666179 0.00018393 +# Excit. (au) 0.00000000 0.00010866 0.11218564 0.00020866 +# Excit. (eV) 0.00000000 0.00295690 3.05272799 0.00567805 +# ============ ============================= ============================= + + N_det = 32131 + N_states = 2 + N_sop = 4829 + + * State 1 + < S^2 > = 2.664008132207466E-012 + E = -154.052277800245 + Variance = 0.761081985646182 + PT norm = 0.233384064048564 + PT2 = -0.196785415712376 + rPT2 = -0.186620545209179 + E+PT2 = -154.249063215958 +/- 7.683718848588565E-005 + E+rPT2 = -154.238898345454 +/- 7.286819480837473E-005 + + * State 2 + < S^2 > = 3.838436766020665E-012 + E = -153.940144510647 + Variance = 0.756744811210306 + PT norm = 0.234032530925340 + PT2 = -0.196733063908315 + rPT2 = -0.186517283697433 + E+PT2 = -154.136877574555 +/- 1.940024305965929E-004 + E+rPT2 = -154.126661794344 +/- 1.839284442926172E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112133289598489 3.05130341995915 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.112185641402551 3.05272798566435 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.112236551110215 3.05411330991249 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.868067152280 + Vee = 148.993866251749 + Vecp = 0.000000000000000E+000 + T = 153.983351320246 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.994648361299 + Vee = 148.401143831279 + Vecp = 0.000000000000000E+000 + T = 153.814788239333 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2527 -154.26234565 + -0.3348 -154.26185591 + -0.5161 -154.27791664 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2529 -154.15025822 0.11208743 3.05005540 + -0.3341 -154.14904613 0.11280978 3.06971155 + -0.5254 -154.14628319 0.13163345 3.58193004 + =========== =================== =================== =================== + +* Number of unique alpha determinants 12743 +* Number of unique beta determinants 12743 + +.. >>>>> [ RES MEM : 4.289307 GB ] [ VIRT MEM : 9.956120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.461439 s ] [ CPU TIME: 10828.940228 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77572 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1406456232070923 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0522795494 0.000001 0.187E-01 -153.9401452674 0.000001 0.190E-01 + 2 -154.1088973820 0.000002 0.101E-02 -153.9958116252 0.000003 0.986E-03 + 3 -154.1100043696 0.000000 0.175E-03 -153.9969063378 0.000000 0.216E-03 + 4 -154.1101557558 0.000000 0.672E-05 -153.9970556314 0.000000 0.636E-05 + 5 -154.1101671991 0.000000 0.547E-06 -153.9970676038 0.000000 0.543E-06 + 6 -154.1101681933 0.000000 0.603E-07 -153.9970686000 0.000000 0.746E-07 + 7 -154.1101683155 0.000000 0.669E-08 -153.9970687744 0.000000 0.171E-07 + 8 -154.1101683314 0.000000 0.787E-09 -153.9970688109 0.000000 0.284E-08 + 9 -154.1101683333 0.000000 0.146E-09 -153.9970688161 0.000000 0.410E-09 + 10 -154.1101683336 0.000000 0.289E-10 -153.9970688168 0.000000 0.568E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.382355 GB ] [ VIRT MEM : 10.064144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.122357 s ] [ CPU TIME: 11235.515489 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.344193 GB ] [ VIRT MEM : 10.011402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.127709 s ] [ CPU TIME: 11235.901276 s ] <<<<< .. + +* Energy of state 1 -154.1101683335548 +* S^2 of state 1 0.9748158815613561E-12 +* Energy of state 2 -153.9970688168275 +* S^2 of state 2 0.4202926739357842E-11 +* Saved determinants 77572 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.004200 0.9958176 + # Total weight 1.004200 1.981651 + +.. >>>>> [ RES MEM : 4.306824 GB ] [ VIRT MEM : 9.969273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.545081 s ] [ CPU TIME: 11284.845290 s ] <<<<< .. + +* Number of generators 75181 + +.. >>>>> [ RES MEM : 4.306824 GB ] [ VIRT MEM : 9.969273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.545563 s ] [ CPU TIME: 11284.879497 s ] <<<<< .. + +* Number of selectors 75181 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.1101683335548 +* PT2 Energy denominator -153.9970688168275 + +.. >>>>> [ RES MEM : 4.326660 GB ] [ VIRT MEM : 9.989029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.606798 s ] [ CPU TIME: 11289.154608 s ] <<<<< .. + +* Number of generators 19325 + +.. >>>>> [ RES MEM : 4.326660 GB ] [ VIRT MEM : 9.989029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.607119 s ] [ CPU TIME: 11289.177886 s ] <<<<< .. + +* Number of selectors 19325 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19642 +* Number of fragmented tasks 317 +* Number of threads for PT2 72 +* Memory (Gb) 0.8672175658866763 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2497639822 0.494E-03 0.5955670838 0.0349038550 25.5509 + 22 -154.2498057726 0.208E-03 0.5959764457 0.0348978633 26.5550 + 23 -154.2497291737 0.213E-03 0.5956157613 0.0348800884 27.6367 + 25 -154.2498748418 0.217E-03 0.5964303971 0.0349079898 28.9127 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.189144 GB ] [ VIRT MEM : 10.697105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.655526 s ] [ CPU TIME: 13346.762513 s ] <<<<< .. + +* Number of generators 56012 + +.. >>>>> [ RES MEM : 5.189144 GB ] [ VIRT MEM : 10.697105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.656018 s ] [ CPU TIME: 13346.797998 s ] <<<<< .. + +* Number of selectors 56012 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 63256 +* Number of fragmented tasks 5456 +* Number of threads for PT2 72 +* Memory (Gb) 0.8691848041117192 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1359221258 0.945E-03 0.5899965825 0.0348224262 12.7740 + 4 -154.1365941177 0.931E-03 0.5939375234 0.0349278436 13.8368 + 5 -154.1366513690 0.697E-03 0.5939034609 0.0349432750 18.6055 + 7 -154.1371995946 0.597E-03 0.5958796527 0.0350863486 22.7295 + 8 -154.1370545388 0.535E-03 0.5953066092 0.0350463597 27.0927 + 14 -154.1363708230 0.607E-03 0.5915521860 0.0349262058 32.9385 + 18 -154.1362652135 0.546E-03 0.5907003716 0.0349155389 36.8526 + 19 -154.1362312019 0.490E-03 0.5906238181 0.0349021513 37.9682 + 22 -154.1359204127 0.436E-03 0.5891157118 0.0348387709 41.9711 + 27 -154.1358894056 0.356E-03 0.5889196218 0.0348346392 43.3435 + 28 -154.1359613239 0.350E-03 0.5894000315 0.0348438009 44.5772 + 29 -154.1359957576 0.340E-03 0.5896057187 0.0348504781 47.2623 + 32 -154.1361091003 0.290E-03 0.5900684840 0.0348784103 49.5646 + 34 -154.1361138174 0.267E-03 0.5900615919 0.0348814284 53.2057 + 37 -154.1361960991 0.240E-03 0.5905114691 0.0348959474 54.8267 + 39 -154.1362107400 0.229E-03 0.5906764974 0.0348944934 57.2719 + 40 -154.1362522339 0.227E-03 0.5909223744 0.0349017284 58.4791 +========== ================= =========== =============== =============== ================= + n_d = 109703 + Using pt2-matching weight in selection + # PT2 weight 1.004200 0.9958176 + # Total weight 1.004200 1.981651 + +.. >>>>> [ RES MEM : 5.321411 GB ] [ VIRT MEM : 10.820301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.385330 s ] [ CPU TIME: 17536.319067 s ] <<<<< .. + +* Number of generators 75181 + +.. >>>>> [ RES MEM : 5.321411 GB ] [ VIRT MEM : 10.820301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.386206 s ] [ CPU TIME: 17536.381760 s ] <<<<< .. + +* Number of selectors 75181 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 1.007179 0.9928724 + # Total weight 1.007179 1.975791 +* Correlation ratio 0.7688700035916674 + +Summary at N_det = 77572 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11016833 -153.99706882 +# Excit. (au) 0.00000000 0.11309952 +# Excit. (eV) 0.00000000 3.07759581 +# PT2 -0.13970651 0.00021695 -0.13920678 0.00021497 +# rPT2 -0.13499413 0.00020963 -0.13451147 0.00020772 +# +# E+PT2 -154.24987484 0.00021695 -154.13627560 0.00021497 +# E+rPT2 -154.24516247 0.00020963 -154.13158029 0.00020772 +# Excit. (au) 0.00000000 0.00030681 0.11359924 0.00030541 +# Excit. (eV) 0.00000000 0.00834871 3.09119410 0.00831069 +# ============ ============================= ============================= + + N_det = 77572 + N_states = 2 + N_sop = 9937 + + * State 1 + < S^2 > = 9.748158815613561E-013 + E = -154.110168333555 + Variance = 0.596430397130959 + PT norm = 0.186836799776905 + PT2 = -0.139706508231976 + rPT2 = -0.134994134372860 + E+PT2 = -154.249874841787 +/- 2.169470305042946E-004 + E+rPT2 = -154.245162467928 +/- 2.096292932828922E-004 + + * State 2 + < S^2 > = 4.202926739357842E-012 + E = -153.997068816827 + Variance = 0.591052268191371 + PT norm = 0.186832557871390 + PT2 = -0.139206780609991 + rPT2 = -0.134511468844307 + E+PT2 = -154.136275597437 +/- 2.149662030051717E-004 + E+rPT2 = -154.131580285672 +/- 2.077155982733352E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.113099516727289 3.07759580960650 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113599244349274 3.09119409614096 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113582182255840 3.09072981274899 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.802047908413 + Vee = 148.870350589367 + Vecp = 0.000000000000000E+000 + T = 153.982957205450 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.983902443535 + Vee = 148.305150393755 + Vecp = 0.000000000000000E+000 + T = 153.843111452913 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1866 -154.26154206 + -0.2527 -154.26192658 + -0.3348 -154.26179998 + -0.5161 -154.27301082 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1865 -154.14430181 0.11724025 3.19027094 + -0.2529 -154.14714099 0.11478559 3.12347617 + -0.3341 -154.14758849 0.11421148 3.10785391 + -0.5254 -154.14629403 0.12671679 3.44814078 + =========== =================== =================== =================== + +* Number of unique beta determinants 27254 +* Number of unique alpha determinants 27254 + +.. >>>>> [ RES MEM : 5.358513 GB ] [ VIRT MEM : 10.845608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.966326 s ] [ CPU TIME: 17649.593639 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 187293 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3290257267653942 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1101684165 0.000000 0.100E-01 -153.9970693905 0.000000 0.953E-02 + 2 -154.1432876566 0.000001 0.439E-03 -154.0282210628 0.000001 0.343E-03 + 3 -154.1441725337 0.000000 0.359E-04 -154.0290200542 0.000000 0.280E-04 + 4 -154.1442412620 0.000000 0.448E-05 -154.0290748095 0.000000 0.284E-05 + 5 -154.1442489995 0.000000 0.529E-06 -154.0290802506 0.000000 0.356E-06 + 6 -154.1442499215 0.000000 0.560E-07 -154.0290809078 0.000000 0.790E-07 + 7 -154.1442500361 0.000000 0.693E-08 -154.0290810101 0.000000 0.211E-07 + 8 -154.1442500536 0.000000 0.109E-08 -154.0290810337 0.000000 0.263E-08 + 9 -154.1442500567 0.000000 0.174E-09 -154.0290810385 0.000000 0.337E-09 + 10 -154.1442500571 0.000000 0.217E-10 -154.0290810393 0.000000 0.526E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.594273 GB ] [ VIRT MEM : 11.116680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.082031 s ] [ CPU TIME: 18647.770210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.502285 GB ] [ VIRT MEM : 10.990696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.095169 s ] [ CPU TIME: 18648.715058 s ] <<<<< .. + +* Energy of state 1 -154.1442500571155 +* S^2 of state 1 0.8944378376354215E-12 +* Energy of state 2 -154.0290810392507 +* S^2 of state 2 0.5794495070662763E-11 +* Saved determinants 187293 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.007179 0.9928724 + # Total weight 1.007179 1.970520 + +.. >>>>> [ RES MEM : 5.390495 GB ] [ VIRT MEM : 10.873177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.121613 s ] [ CPU TIME: 18716.441355 s ] <<<<< .. + +* Number of generators 183424 + +.. >>>>> [ RES MEM : 5.390495 GB ] [ VIRT MEM : 10.873177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.122324 s ] [ CPU TIME: 18716.493158 s ] <<<<< .. + +* Number of selectors 183424 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.1442500571155 +* PT2 Energy denominator -154.0290810392507 + +.. >>>>> [ RES MEM : 5.450909 GB ] [ VIRT MEM : 10.935936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.265818 s ] [ CPU TIME: 18726.797758 s ] <<<<< .. + +* Number of generators 49406 + +.. >>>>> [ RES MEM : 5.450909 GB ] [ VIRT MEM : 10.935936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.266206 s ] [ CPU TIME: 18726.826558 s ] <<<<< .. + +* Number of selectors 49406 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 54455 +* Number of fragmented tasks 4044 +* Number of threads for PT2 72 +* Memory (Gb) 2.069120435491204 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2505163415 0.395E-03 0.4881152750 0.0246114818 18.9895 + 6 -154.2508574956 0.551E-03 0.4885102250 0.0247288425 21.0265 + 7 -154.2507231139 0.472E-03 0.4874740940 0.0247216850 23.2315 + 8 -154.2505660393 0.444E-03 0.4863999140 0.0247045360 24.9790 + 9 -154.2507432565 0.434E-03 0.4878051905 0.0247156461 26.9184 + 10 -154.2508300884 0.429E-03 0.4887899323 0.0247061782 27.9579 + 12 -154.2507678627 0.378E-03 0.4878114713 0.0247208880 30.7905 + 14 -154.2511545088 0.431E-03 0.4898068311 0.0247983316 32.4915 + 15 -154.2511310222 0.402E-03 0.4897278941 0.0247912190 34.9836 + 19 -154.2513273535 0.302E-03 0.4906456632 0.0248354688 37.6996 + 20 -154.2513400235 0.284E-03 0.4904756904 0.0248506785 39.1517 + 22 -154.2512209070 0.278E-03 0.4898007517 0.0248306457 40.7282 + 24 -154.2511178337 0.268E-03 0.4892728105 0.0248106575 42.0475 + 25 -154.2511439352 0.255E-03 0.4895208983 0.0248112748 43.8063 + 27 -154.2511612067 0.244E-03 0.4897286327 0.0248092864 45.2451 + 28 -154.2512101193 0.241E-03 0.4900490364 0.0248173004 47.6193 + 30 -154.2512425234 0.211E-03 0.4900651652 0.0248295514 50.6494 + 32 -154.2512141982 0.195E-03 0.4900951827 0.0248161280 52.2507 + 33 -154.2511990941 0.185E-03 0.4899544932 0.0248170258 53.6759 + 35 -154.2512964794 0.187E-03 0.4903625840 0.0248388741 54.8311 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.498619 GB ] [ VIRT MEM : 11.595798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.909325 s ] [ CPU TIME: 22661.388454 s ] <<<<< .. + +* Number of generators 134319 + +.. >>>>> [ RES MEM : 6.498619 GB ] [ VIRT MEM : 11.595798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.909934 s ] [ CPU TIME: 22661.432170 s ] <<<<< .. + +* Number of selectors 134319 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 153851 +* Number of fragmented tasks 7126 +* Number of threads for PT2 72 +* Memory (Gb) 2.073663745559752 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1382139918 0.108E-02 0.4955504433 0.0254947671 25.7701 + 4 -154.1375300634 0.951E-03 0.4920788553 0.0253548840 28.1867 + 5 -154.1376629002 0.743E-03 0.4926342840 0.0253761305 31.5958 + 6 -154.1380322641 0.671E-03 0.4953675713 0.0254151989 34.0490 + 7 -154.1375683441 0.734E-03 0.4931372284 0.0253194786 36.7948 + 9 -154.1372368378 0.582E-03 0.4910292057 0.0252679063 43.0518 + 12 -154.1372366506 0.480E-03 0.4914744637 0.0252547135 45.3469 + 14 -154.1372647896 0.418E-03 0.4911333194 0.0252862807 50.8418 + 15 -154.1374037411 0.413E-03 0.4920034640 0.0253054202 56.4159 + 19 -154.1373472766 0.334E-03 0.4914802192 0.0253055197 57.5212 + 20 -154.1372662398 0.327E-03 0.4911182316 0.0252880673 58.8602 + 22 -154.1373805254 0.310E-03 0.4916138760 0.0253133857 61.0490 + 24 -154.1372566073 0.285E-03 0.4912165570 0.0252785506 69.7760 + 28 -154.1375436100 0.271E-03 0.4924110562 0.0253471866 71.5509 + 30 -154.1375708059 0.254E-03 0.4927013124 0.0253475606 75.2358 + 31 -154.1375301926 0.268E-03 0.4924858088 0.0253394774 76.7548 + 33 -154.1376259144 0.260E-03 0.4929556568 0.0253583951 80.0180 + 36 -154.1375761985 0.255E-03 0.4926617379 0.0253507448 85.8384 + 40 -154.1376961768 0.239E-03 0.4933562359 0.0253740577 87.1423 + 41 -154.1377009100 0.220E-03 0.4934257972 0.0253717794 88.3358 + 42 -154.1376374732 0.224E-03 0.4930716803 0.0253593036 89.8248 + 43 -154.1376269880 0.234E-03 0.4930426794 0.0253561569 91.4628 + 45 -154.1376806987 0.228E-03 0.4933659422 0.0253664700 93.8928 + 47 -154.1376263138 0.215E-03 0.4929886133 0.0253597228 95.5275 + 50 -154.1375864373 0.192E-03 0.4927722167 0.0253506007 96.9149 + 51 -154.1375783362 0.189E-03 0.4927752151 0.0253466701 99.4984 + 52 -154.1375412193 0.189E-03 0.4925502606 0.0253403598 100.6769 + 53 -154.1375916058 0.192E-03 0.4928507200 0.0253486923 104.0920 + 60 -154.1375376496 0.167E-03 0.4926808285 0.0253323653 105.5768 + 61 -154.1375413423 0.164E-03 0.4927127359 0.0253330941 107.9880 + 63 -154.1375284992 0.160E-03 0.4926516865 0.0253303450 109.2779 +========== ================= =========== =============== =============== ================= + n_d = 264872 + Using pt2-matching weight in selection + # PT2 weight 1.007179 0.9928724 + # Total weight 1.007179 1.970520 + +.. >>>>> [ RES MEM : 6.368793 GB ] [ VIRT MEM : 11.467739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 439.005933 s ] [ CPU TIME: 30595.660980 s ] <<<<< .. + +* Number of generators 183424 + +.. >>>>> [ RES MEM : 6.368793 GB ] [ VIRT MEM : 11.467739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 439.006662 s ] [ CPU TIME: 30595.713193 s ] <<<<< .. + +* Number of selectors 183424 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 0.9836953 1.016575 + # Total weight 0.9836953 2.017561 +* Correlation ratio 0.8222400161920767 + +Summary at N_det = 187293 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14425006 -154.02908104 +# Excit. (au) 0.00000000 0.11516902 +# Excit. (eV) 0.00000000 3.13390983 +# PT2 -0.10704642 0.00018655 -0.10842851 0.00014759 +# rPT2 -0.10445195 0.00018203 -0.10575047 0.00014394 +# +# E+PT2 -154.25129648 0.00018655 -154.13750955 0.00014759 +# E+rPT2 -154.24870201 0.00018203 -154.13483150 0.00014394 +# Excit. (au) 0.00000000 0.00026382 0.11378693 0.00023787 +# Excit. (eV) 0.00000000 0.00717897 3.09630125 0.00647286 +# ============ ============================= ============================= + + N_det = 187293 + N_states = 2 + N_sop = 21847 + + * State 1 + < S^2 > = 8.944378376354215E-013 + E = -154.144250057115 + Variance = 0.490362583965731 + PT norm = 0.157603534600407 + PT2 = -0.107046422241370 + rPT2 = -0.104451953321384 + E+PT2 = -154.251296479357 +/- 1.865504692872249E-004 + E+rPT2 = -154.248702010437 +/- 1.820290720799169E-004 + + * State 2 + < S^2 > = 5.794495070662763E-012 + E = -154.029081039251 + Variance = 0.492609940212731 + PT norm = 0.159135790989586 + PT2 = -0.108428511528343 + rPT2 = -0.105750465590401 + E+PT2 = -154.137509550779 +/- 1.475893805505789E-004 + E+rPT2 = -154.134831504841 +/- 1.439441110961182E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.115169017864787 3.13390982590860 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113786928577813 3.09630124612705 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113870505595770 3.09857549351278 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.754370860349 + Vee = 148.780132935623 + Vecp = 0.000000000000000E+000 + T = 153.991416087570 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.955643699693 + Vee = 148.230082061731 + Vecp = 0.000000000000000E+000 + T = 153.857908818671 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1350 -154.26080698 + -0.1866 -154.26122940 + -0.2527 -154.26160087 + -0.3348 -154.26161465 + -0.5161 -154.27012235 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1345 -154.14678581 0.11402116 3.10267512 + -0.1865 -154.14530189 0.11592751 3.15454953 + -0.2529 -154.14675097 0.11484990 3.12522625 + -0.3341 -154.14718064 0.11443400 3.11390910 + -0.5254 -154.14634866 0.12377369 3.36805495 + =========== =================== =================== =================== + +* Number of unique beta determinants 58729 +* Number of unique alpha determinants 58729 + +.. >>>>> [ RES MEM : 6.439880 GB ] [ VIRT MEM : 11.515736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 443.814389 s ] [ CPU TIME: 30940.012756 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 452261 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7734092101454735 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1442501409 0.000000 0.458E-02 -154.0290810400 0.000000 0.467E-02 + 2 -154.1599820302 0.000001 0.432E-03 -154.0448101030 0.000001 0.310E-03 + 3 -154.1605217219 0.000000 0.836E-04 -154.0452754415 0.000000 0.768E-04 + 4 -154.1606305354 0.000000 0.158E-04 -154.0453464904 0.000000 0.699E-05 + 5 -154.1606575146 0.000000 0.192E-05 -154.0453575616 0.000000 0.546E-06 + 6 -154.1606610513 0.000000 0.251E-06 -154.0453587428 0.000000 0.772E-07 + 7 -154.1606615336 0.000000 0.397E-07 -154.0453589090 0.000000 0.122E-07 + 8 -154.1606616142 0.000000 0.742E-08 -154.0453589366 0.000000 0.215E-08 + 9 -154.1606616299 0.000000 0.101E-08 -154.0453589415 0.000000 0.364E-09 + 10 -154.1606616321 0.000000 0.137E-09 -154.0453589424 0.000000 0.663E-10 + 11 -154.1606616324 0.000000 0.164E-10 -154.0453589426 0.000000 0.115E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.997337 GB ] [ VIRT MEM : 12.085133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.100035 s ] [ CPU TIME: 34294.523625 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.552719 GB ] [ VIRT MEM : 11.578285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.154936 s ] [ CPU TIME: 34298.466808 s ] <<<<< .. + +* Energy of state 1 -154.1606616324029 +* S^2 of state 1 0.2609984060657002E-11 +* Energy of state 2 -154.0453589425566 +* S^2 of state 2 0.7439270036053700E-11 +* Saved determinants 452261 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9836953 1.016575 + # Total weight 0.9836953 2.009622 + +.. >>>>> [ RES MEM : 6.480656 GB ] [ VIRT MEM : 11.506359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.216881 s ] [ CPU TIME: 34415.276419 s ] <<<<< .. + +* Number of generators 443208 + +.. >>>>> [ RES MEM : 6.480656 GB ] [ VIRT MEM : 11.506359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.218190 s ] [ CPU TIME: 34415.369693 s ] <<<<< .. + +* Number of selectors 443208 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.1606616324029 +* PT2 Energy denominator -154.0453589425566 + +.. >>>>> [ RES MEM : 6.637531 GB ] [ VIRT MEM : 11.666065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.683950 s ] [ CPU TIME: 34448.027720 s ] <<<<< .. + +* Number of generators 120967 + +.. >>>>> [ RES MEM : 6.637531 GB ] [ VIRT MEM : 11.666065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.684537 s ] [ CPU TIME: 34448.070403 s ] <<<<< .. + +* Number of selectors 120967 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 133741 +* Number of fragmented tasks 4652 +* Number of threads for PT2 72 +* Memory (Gb) 4.971601300276816 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2524643310 0.777E-03 0.4390418908 0.0203599471 23.1887 + 4 -154.2525807752 0.600E-03 0.4381081006 0.0204521228 28.2977 + 5 -154.2524120291 0.491E-03 0.4375140263 0.0204012387 30.8205 + 6 -154.2527293294 0.515E-03 0.4397091700 0.0204412158 34.4780 + 7 -154.2533114484 0.809E-03 0.4421236352 0.0205773129 38.6357 + 8 -154.2535826763 0.780E-03 0.4437047084 0.0206192620 40.2475 + 9 -154.2535001269 0.675E-03 0.4431340589 0.0206046448 42.9695 + 11 -154.2533772779 0.545E-03 0.4419180437 0.0206063638 47.5259 + 15 -154.2532523493 0.407E-03 0.4416198380 0.0205644510 50.0758 + 17 -154.2533875343 0.450E-03 0.4425851368 0.0205807880 53.1647 + 19 -154.2532218427 0.417E-03 0.4413300827 0.0205615180 57.5934 + 20 -154.2531710088 0.394E-03 0.4411206248 0.0205529669 60.3417 + 23 -154.2532112594 0.382E-03 0.4409730455 0.0205728427 64.8878 + 27 -154.2530212064 0.348E-03 0.4397016647 0.0205448323 66.6446 + 28 -154.2530350101 0.350E-03 0.4396596826 0.0205518396 70.3178 + 30 -154.2530625636 0.335E-03 0.4398258068 0.0205571670 75.2217 + 32 -154.2529319195 0.322E-03 0.4391907810 0.0205289954 76.9705 + 33 -154.2529752042 0.315E-03 0.4393694283 0.0205397211 79.5185 + 37 -154.2529717703 0.300E-03 0.4394194236 0.0205361660 82.7435 + 42 -154.2530452179 0.265E-03 0.4399365266 0.0205454583 86.4595 + 45 -154.2530370146 0.243E-03 0.4400354469 0.0205378032 89.5712 + 47 -154.2529594981 0.243E-03 0.4395882741 0.0205242949 91.4888 + 49 -154.2529823079 0.233E-03 0.4395838005 0.0205330004 92.9155 + 50 -154.2529664870 0.229E-03 0.4395163272 0.0205295754 95.3355 + 52 -154.2529562603 0.213E-03 0.4394663243 0.0205276835 98.6909 + 60 -154.2529835353 0.184E-03 0.4397394208 0.0205283610 100.5883 + 61 -154.2530267634 0.185E-03 0.4399198398 0.0205399186 102.2912 + 63 -154.2530678411 0.183E-03 0.4400569034 0.0205509936 103.8696 + 67 -154.2530661710 0.171E-03 0.4400161334 0.0205517409 104.9719 + 74 -154.2530725013 0.164E-03 0.4400586800 0.0205531939 107.5876 + 75 -154.2530637252 0.162E-03 0.4400138124 0.0205516823 108.8377 + 76 -154.2530489140 0.160E-03 0.4399264181 0.0205490436 110.5999 + 77 -154.2530814089 0.163E-03 0.4401201210 0.0205548357 111.9481 + 80 -154.2530980144 0.164E-03 0.4401666889 0.0205596740 113.5592 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.386360 GB ] [ VIRT MEM : 12.444489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 614.207712 s ] [ CPU TIME: 42581.745425 s ] <<<<< .. + +* Number of generators 323014 + +.. >>>>> [ RES MEM : 8.386360 GB ] [ VIRT MEM : 12.444489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 614.208755 s ] [ CPU TIME: 42581.820841 s ] <<<<< .. + +* Number of selectors 323014 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 368982 +* Number of fragmented tasks 8034 +* Number of threads for PT2 72 +* Memory (Gb) 4.982357568219304 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1375439512 0.594E-03 0.4376011886 0.0205559831 50.4405 + 5 -154.1378636004 0.518E-03 0.4383486572 0.0206462216 51.4652 + 6 -154.1377427626 0.425E-03 0.4379925486 0.0206085842 62.3437 + 7 -154.1374731645 0.442E-03 0.4367634509 0.0205395696 73.7916 + 10 -154.1378812263 0.368E-03 0.4386246738 0.0206333732 79.8645 + 13 -154.1377325875 0.346E-03 0.4376017547 0.0206161364 84.4999 + 14 -154.1376888701 0.331E-03 0.4375009080 0.0206026510 94.4496 + 18 -154.1375718960 0.291E-03 0.4371258011 0.0205689942 96.7225 + 19 -154.1374957558 0.286E-03 0.4367008547 0.0205523738 98.1416 + 22 -154.1375013043 0.264E-03 0.4369929441 0.0205417243 102.5017 + 24 -154.1375395566 0.233E-03 0.4374683290 0.0205400264 107.5518 + 25 -154.1376141737 0.235E-03 0.4378996435 0.0205523373 109.2585 + 27 -154.1375548580 0.234E-03 0.4375319749 0.0205443698 118.7247 + 29 -154.1375757316 0.232E-03 0.4374128535 0.0205580467 120.1285 + 30 -154.1376950165 0.223E-03 0.4379242668 0.0205872559 122.3707 + 33 -154.1377649082 0.233E-03 0.4379625089 0.0206118929 127.6252 + 34 -154.1377570357 0.226E-03 0.4379616606 0.0206090988 135.8945 + 39 -154.1378610237 0.195E-03 0.4381970921 0.0206427469 147.5981 + 44 -154.1380229454 0.212E-03 0.4390212267 0.0206766806 149.2725 + 45 -154.1381080541 0.224E-03 0.4394609443 0.0206942110 153.8875 + 47 -154.1380501786 0.220E-03 0.4392160565 0.0206791950 156.8610 + 49 -154.1379967164 0.211E-03 0.4388933473 0.0206716452 160.9135 + 52 -154.1381378150 0.209E-03 0.4395204769 0.0207018156 171.8475 + 58 -154.1382399259 0.201E-03 0.4402172120 0.0207153747 175.9525 + 63 -154.1383357889 0.200E-03 0.4408173719 0.0207312240 185.1268 + 69 -154.1381349642 0.183E-03 0.4396355483 0.0206970028 196.1386 + 70 -154.1381346434 0.180E-03 0.4395938518 0.0206984810 197.3126 + 77 -154.1381692538 0.174E-03 0.4397298145 0.0207064629 198.9047 + 82 -154.1381433128 0.160E-03 0.4395391156 0.0207044380 200.9206 + 84 -154.1381571610 0.158E-03 0.4395994159 0.0207074695 204.6070 + 87 -154.1382048029 0.154E-03 0.4400079913 0.0207110391 208.6873 + 91 -154.1382327520 0.148E-03 0.4401680945 0.0207155368 210.3116 + 95 -154.1381864009 0.141E-03 0.4399448895 0.0207058803 211.9265 + 96 -154.1381927994 0.140E-03 0.4399529741 0.0207080418 219.1107 + 103 -154.1382226390 0.136E-03 0.4401000507 0.0207142977 222.8728 +========== ================= =========== =============== =============== ================= + n_d = 639593 + Using pt2-matching weight in selection + # PT2 weight 0.9836953 1.016575 + # Total weight 0.9836953 2.009622 + +.. >>>>> [ RES MEM : 8.472599 GB ] [ VIRT MEM : 12.445202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839.311689 s ] [ CPU TIME: 58655.607321 s ] <<<<< .. + +* Number of generators 443208 + +.. >>>>> [ RES MEM : 8.472599 GB ] [ VIRT MEM : 12.445202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839.312975 s ] [ CPU TIME: 58655.700422 s ] <<<<< .. + +* Number of selectors 443208 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 0.9746953 1.025962 + # Total weight 0.9746953 2.028178 +* Correlation ratio 0.8465194837320297 + +Summary at N_det = 452261 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16066163 -154.04535894 +# Excit. (au) 0.00000000 0.11530269 +# Excit. (eV) 0.00000000 3.13754723 +# PT2 -0.09243638 0.00016398 -0.09282372 0.00012933 +# rPT2 -0.09057421 0.00016068 -0.09094106 0.00012671 +# +# E+PT2 -154.25309801 0.00016398 -154.13818266 0.00012933 +# E+rPT2 -154.25123584 0.00016068 -154.13630001 0.00012671 +# Excit. (au) 0.00000000 0.00023191 0.11491535 0.00020885 +# Excit. (eV) 0.00000000 0.00631050 3.12700729 0.00568303 +# ============ ============================= ============================= + + N_det = 452261 + N_states = 2 + N_sop = 43144 + + * State 1 + < S^2 > = 2.609984060657002E-012 + E = -154.160661632403 + Variance = 0.440166688890159 + PT norm = 0.143386450011433 + PT2 = -9.243638203206664E-002 + rPT2 = -9.057420588207604E-002 + E+PT2 = -154.253098014435 +/- 1.639826300982248E-004 + E+rPT2 = -154.251235838285 +/- 1.606791197696216E-004 + + * State 2 + < S^2 > = 7.439270036053700E-012 + E = -154.045358942557 + Variance = 0.439987837093419 + PT norm = 0.143881626337735 + PT2 = -9.282371726324790E-002 + rPT2 = -9.094106244574163E-002 + E+PT2 = -154.138182659820 +/- 1.293328840980007E-004 + E+rPT2 = -154.136300005002 +/- 1.267097487131233E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.115302689846317 3.13754722721784 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.114915354615135 3.12700729460902 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.114935833282630 3.12756454775288 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.725613868916 + Vee = 148.725638388545 + Vecp = 0.000000000000000E+000 + T = 154.000742067927 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.936694291624 + Vee = 148.182249876431 + Vecp = 0.000000000000000E+000 + T = 153.870513692596 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1045 -154.26777306 + -0.1350 -154.26303108 + -0.1866 -154.26220063 + -0.2527 -154.26213953 + -0.3348 -154.26200526 + -0.5161 -154.26879141 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1058 -154.14531772 0.12245535 3.33218097 + -0.1345 -154.14626732 0.11676376 3.17730507 + -0.1865 -154.14545012 0.11675050 3.17694430 + -0.2529 -154.14650390 0.11563563 3.14660697 + -0.3341 -154.14690600 0.11509926 3.13201161 + -0.5254 -154.14631813 0.12247328 3.33266905 + =========== =================== =================== =================== + +* Number of unique beta determinants 121899 +* Number of unique alpha determinants 121899 + +.. >>>>> [ RES MEM : 8.728416 GB ] [ VIRT MEM : 12.811451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 854.429713 s ] [ CPU TIME: 59719.405928 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1091932 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.808357015252113 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1606617022 0.000000 0.286E-02 -154.0453589779 0.000000 0.274E-02 + 2 -154.1706959947 0.000001 0.404E-03 -154.0548643850 0.000001 0.302E-03 + 3 -154.1710414097 0.000000 0.682E-04 -154.0551656116 0.000000 0.591E-04 + 4 -154.1711471899 0.000000 0.148E-04 -154.0552335512 0.000000 0.582E-05 + 5 -154.1711850976 0.000000 0.296E-05 -154.0552454194 0.000000 0.771E-06 + 6 -154.1711923947 0.000000 0.602E-06 -154.0552469921 0.000000 0.117E-06 + 7 -154.1711937156 0.000000 0.132E-06 -154.0552472767 0.000000 0.213E-07 + 8 -154.1711939946 0.000000 0.280E-07 -154.0552473266 0.000000 0.470E-08 + 9 -154.1711940549 0.000000 0.402E-08 -154.0552473361 0.000000 0.824E-09 + 10 -154.1711940639 0.000000 0.497E-09 -154.0552473379 0.000000 0.138E-09 + 11 -154.1711940651 0.000000 0.783E-10 -154.0552473383 0.000000 0.267E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.928322 GB ] [ VIRT MEM : 14.157669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1010.600152 s ] [ CPU TIME: 70448.926453 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.854622 GB ] [ VIRT MEM : 12.936954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1010.710506 s ] [ CPU TIME: 70453.769957 s ] <<<<< .. + +* Energy of state 1 -154.1711940651022 +* S^2 of state 1 0.7225527623163020E-11 +* Energy of state 2 -154.0552473382577 +* S^2 of state 2 0.7367466046740418E-11 +* Saved determinants 1091932 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9746953 1.025962 + # Total weight 0.9746953 2.016814 + +.. >>>>> [ RES MEM : 8.668850 GB ] [ VIRT MEM : 12.748798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1027.570936 s ] [ CPU TIME: 70683.067316 s ] <<<<< .. + +* Number of generators 1066509 + +.. >>>>> [ RES MEM : 8.668850 GB ] [ VIRT MEM : 12.748798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1027.573577 s ] [ CPU TIME: 70683.257425 s ] <<<<< .. + +* Number of selectors 1066509 +* Number of comb teeth 100 +* pt2_n_tasks_max 107 +* PT2 Energy denominator -154.1711940651022 +* PT2 Energy denominator -154.0552473382577 + +.. >>>>> [ RES MEM : 8.816273 GB ] [ VIRT MEM : 12.896030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1028.457186 s ] [ CPU TIME: 70738.479224 s ] <<<<< .. + +* Number of generators 306974 + +.. >>>>> [ RES MEM : 8.816273 GB ] [ VIRT MEM : 12.896030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1028.458183 s ] [ CPU TIME: 70738.551566 s ] <<<<< .. + +* Number of selectors 306974 +* Number of comb teeth 100 +* pt2_n_tasks_max 31 +* Number of tasks 336778 +* Number of fragmented tasks 5124 +* Number of threads for PT2 72 +* Memory (Gb) 11.97921378530562 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2555807923 0.151E-02 0.4169027098 0.0180525664 51.8905 + 4 -154.2547876835 0.133E-02 0.4115231358 0.0179437460 57.2197 + 5 -154.2552499437 0.110E-02 0.4137207945 0.0180373381 58.9357 + 6 -154.2552140051 0.857E-03 0.4129052089 0.0180547907 61.7958 + 7 -154.2547048861 0.855E-03 0.4096751903 0.0179748272 69.3067 + 8 -154.2547308318 0.729E-03 0.4097035672 0.0179823029 74.9482 + 10 -154.2540240605 0.745E-03 0.4059384069 0.0178466220 77.9017 + 11 -154.2541483356 0.591E-03 0.4066799670 0.0178696764 82.1367 + 13 -154.2542532489 0.497E-03 0.4073332090 0.0178883185 85.5227 + 15 -154.2541486246 0.444E-03 0.4068148598 0.0178658319 89.2499 + 18 -154.2539498827 0.411E-03 0.4061630678 0.0178107453 94.8484 + 19 -154.2541758414 0.409E-03 0.4073744229 0.0178550916 100.8959 + 22 -154.2544329174 0.384E-03 0.4084114796 0.0179192796 107.8677 + 24 -154.2544123647 0.341E-03 0.4082686613 0.0179151103 112.0537 + 28 -154.2544333095 0.308E-03 0.4080628905 0.0179316240 122.2749 + 30 -154.2543921580 0.282E-03 0.4074663997 0.0179372338 123.8408 + 32 -154.2543237850 0.279E-03 0.4071148818 0.0179241328 125.0218 + 33 -154.2543957792 0.281E-03 0.4073756839 0.0179431609 126.6678 + 34 -154.2544073510 0.273E-03 0.4074469949 0.0179457475 135.2357 + 35 -154.2543809154 0.264E-03 0.4073795259 0.0179376585 136.6818 + 39 -154.2542404739 0.251E-03 0.4065234385 0.0179127298 141.1577 + 42 -154.2542375436 0.224E-03 0.4065313970 0.0179110556 144.2185 + 43 -154.2543509225 0.247E-03 0.4071727380 0.0179313032 150.4990 + 47 -154.2543274026 0.233E-03 0.4068791840 0.0179319570 153.6440 + 50 -154.2542480178 0.226E-03 0.4065421247 0.0179136281 156.7981 + 55 -154.2542935921 0.212E-03 0.4069905786 0.0179150613 167.0348 + 62 -154.2543478182 0.201E-03 0.4072638607 0.0179260962 169.7870 + 69 -154.2543579646 0.192E-03 0.4073370761 0.0179276042 175.0341 + 74 -154.2543814899 0.190E-03 0.4073701810 0.0179351847 178.3908 + 76 -154.2543938792 0.189E-03 0.4075472914 0.0179341726 180.9998 + 80 -154.2544397382 0.184E-03 0.4078361714 0.0179414709 182.9458 + 82 -154.2544495626 0.181E-03 0.4079282710 0.0179426912 186.8598 + 86 -154.2544096858 0.173E-03 0.4076055139 0.0179380384 189.3857 + 87 -154.2544148508 0.171E-03 0.4075970060 0.0179403183 191.0728 + 91 -154.2543900035 0.169E-03 0.4075922656 0.0179305214 196.4257 + 95 -154.2544186978 0.163E-03 0.4079211194 0.0179301514 197.5181 + 96 -154.2544187243 0.161E-03 0.4078875588 0.0179311570 198.5210 + 97 -154.2544028408 0.160E-03 0.4078394566 0.0179267888 199.6440 + 105 -154.2543785742 0.154E-03 0.4077366338 0.0179215502 205.4051 + 107 -154.2543487557 0.154E-03 0.4076022125 0.0179151040 210.4221 + 114 -154.2543037127 0.149E-03 0.4074250663 0.0179040478 213.0455 + 115 -154.2543238490 0.150E-03 0.4074816161 0.0179096662 220.0264 + 125 -154.2543531692 0.141E-03 0.4076703652 0.0179138110 221.1469 + 126 -154.2543648356 0.141E-03 0.4076752050 0.0179181754 225.6665 + 136 -154.2543483660 0.136E-03 0.4076744768 0.0179119852 229.7010 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.399357 GB ] [ VIRT MEM : 13.430424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.547029 s ] [ CPU TIME: 87263.037448 s ] <<<<< .. + +* Number of generators 761485 + +.. >>>>> [ RES MEM : 9.399357 GB ] [ VIRT MEM : 13.430424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.549012 s ] [ CPU TIME: 87263.180539 s ] <<<<< .. + +* Number of selectors 761485 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 +* Number of tasks 856171 +* Number of fragmented tasks 8598 +* Number of threads for PT2 72 +* Memory (Gb) 12.00344911199063 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1385136259 0.272E-02 0.4078650946 0.0179473261 92.4108 + 4 -154.1387291805 0.179E-02 0.4080303430 0.0180277765 108.2211 + 5 -154.1401538640 0.214E-02 0.4155070252 0.0182958727 113.0761 + 6 -154.1403621936 0.174E-02 0.4162673056 0.0183471837 115.7331 + 7 -154.1398870307 0.153E-02 0.4139258719 0.0182436877 136.1268 + 9 -154.1398688103 0.115E-02 0.4138209259 0.0182419461 139.4138 + 10 -154.1395103513 0.107E-02 0.4118150573 0.0181797613 145.0142 + 11 -154.1392678919 0.996E-03 0.4109732040 0.0181177002 146.6148 + 12 -154.1395432391 0.892E-03 0.4121106676 0.0181824280 148.0858 + 13 -154.1393260744 0.848E-03 0.4108467421 0.0181425765 158.3282 + 15 -154.1393492034 0.720E-03 0.4111563209 0.0181362610 180.3508 + 20 -154.1395101393 0.601E-03 0.4118973957 0.0181737493 191.2278 + 23 -154.1394384565 0.541E-03 0.4112843457 0.0181688053 196.3238 + 24 -154.1395467376 0.529E-03 0.4117971140 0.0181916669 203.6292 + 27 -154.1391969696 0.523E-03 0.4102164554 0.0181132051 209.7090 + 28 -154.1393340119 0.522E-03 0.4110002468 0.0181366195 232.2340 + 31 -154.1390656015 0.491E-03 0.4097500520 0.0180777017 237.2310 + 32 -154.1392446499 0.508E-03 0.4105805855 0.0181168732 241.4508 + 34 -154.1393754341 0.548E-03 0.4111040858 0.0181485232 245.0568 + 35 -154.1393394863 0.526E-03 0.4111068414 0.0181333946 256.0517 + 39 -154.1393922831 0.473E-03 0.4111765082 0.0181508006 257.7769 + 41 -154.1394162808 0.451E-03 0.4112328940 0.0181581142 268.2128 + 42 -154.1393957555 0.440E-03 0.4111659787 0.0181524377 269.4498 + 43 -154.1393108298 0.438E-03 0.4106747815 0.0181373789 286.5588 + 48 -154.1393076900 0.402E-03 0.4106712836 0.0181350383 297.6438 + 51 -154.1393413702 0.376E-03 0.4106887412 0.0181480400 301.6338 + 55 -154.1392601754 0.339E-03 0.4102177443 0.0181336642 304.9039 + 56 -154.1392474782 0.333E-03 0.4102197749 0.0181290001 315.2572 + 62 -154.1392959502 0.301E-03 0.4102796639 0.0181459817 316.7509 + 63 -154.1392887154 0.294E-03 0.4102077377 0.0181451522 325.0023 + 71 -154.1392388233 0.273E-03 0.4099271122 0.0181355258 330.3388 + 73 -154.1391909883 0.268E-03 0.4097402533 0.0181238445 333.2143 + 74 -154.1391861816 0.265E-03 0.4097055394 0.0181228919 342.0328 + 77 -154.1391727917 0.250E-03 0.4096678581 0.0181195977 347.4386 + 80 -154.1391230445 0.242E-03 0.4094008627 0.0181103073 359.6178 + 83 -154.1391783580 0.240E-03 0.4096855997 0.0181214481 363.3561 + 84 -154.1391966389 0.238E-03 0.4098176762 0.0181237383 364.4037 + 85 -154.1392098564 0.236E-03 0.4099067003 0.0181254428 366.4250 + 89 -154.1392223258 0.222E-03 0.4099936917 0.0181261522 379.0758 + 95 -154.1392572504 0.209E-03 0.4101814716 0.0181337812 407.7909 + 115 -154.1391275408 0.174E-03 0.4094975983 0.0181077689 443.8538 + 134 -154.1391168453 0.147E-03 0.4095268625 0.0181026640 449.9267 + 135 -154.1391213121 0.146E-03 0.4095429319 0.0181037412 452.8189 + 138 -154.1391444124 0.145E-03 0.4096485126 0.0181087116 472.1817 + 156 -154.1390351632 0.129E-03 0.4090191060 0.0180898883 483.5097 + 158 -154.1390079140 0.131E-03 0.4089213574 0.0180828039 489.5305 + 162 -154.1389827804 0.130E-03 0.4088277120 0.0180765124 503.8483 + 171 -154.1390041541 0.126E-03 0.4088943618 0.0180821660 514.2611 + 172 -154.1390192335 0.126E-03 0.4089669058 0.0180853785 524.6286 +========== ================= =========== =============== =============== ================= + n_d = 1544225 + Using pt2-matching weight in selection + # PT2 weight 0.9746953 1.025962 + # Total weight 0.9746953 2.016814 + +.. >>>>> [ RES MEM : 9.282028 GB ] [ VIRT MEM : 13.119240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1789.798422 s ] [ CPU TIME: 125024.900211 s ] <<<<< .. + +* Number of generators 1066509 + +.. >>>>> [ RES MEM : 9.282028 GB ] [ VIRT MEM : 13.119240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1789.801088 s ] [ CPU TIME: 125025.090222 s ] <<<<< .. + +* Number of selectors 1066509 +* Number of comb teeth 100 +* pt2_n_tasks_max 107 + Using pt2-matching weight in selection + # PT2 weight 0.9535866 1.048672 + # Total weight 0.9535866 2.061458 +* Correlation ratio 0.8619580282520569 + +Summary at N_det = 1091932 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17119407 -154.05524734 +# Excit. (au) 0.00000000 0.11594673 +# Excit. (eV) 0.00000000 3.15507237 +# PT2 -0.08315430 0.00013554 -0.08378355 0.00012405 +# rPT2 -0.08169105 0.00013316 -0.08229497 0.00012184 +# +# E+PT2 -154.25434837 0.00013554 -154.13903089 0.00012405 +# E+rPT2 -154.25288512 0.00013316 -154.13754231 0.00012184 +# Excit. (au) 0.00000000 0.00019169 0.11531748 0.00018374 +# Excit. (eV) 0.00000000 0.00521602 3.13794960 0.00499975 +# ============ ============================= ============================= + + N_det = 1091932 + N_states = 2 + N_sop = 78525 + + * State 1 + < S^2 > = 7.225527623163020E-012 + E = -154.171194065102 + Variance = 0.407674476760480 + PT norm = 0.133835664940946 + PT2 = -8.315430089299033E-002 + rPT2 = -8.169105197815320E-002 + E+PT2 = -154.254348365995 +/- 1.355419677814175E-004 + E+rPT2 = -154.252885117080 +/- 1.331568640027654E-004 + + * State 2 + < S^2 > = 7.367466046740418E-012 + E = -154.055247338258 + Variance = 0.409013207935101 + PT norm = 0.134493089376463 + PT2 = -8.378355100520257E-002 + rPT2 = -8.229496744923981E-002 + E+PT2 = -154.139030889263 +/- 1.240474488838194E-004 + E+rPT2 = -154.137542305707 +/- 1.218434960750382E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.115946726844470 3.15507237342627 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.115317476732258 3.13794959903627 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.115342811373381 3.13863899000464 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.716107671840 + Vee = 148.692460995651 + Vecp = 0.000000000000000E+000 + T = 154.013880831046 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.937138586435 + Vee = 148.159086293662 + Vecp = 0.000000000000000E+000 + T = 153.884233174475 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0906 -154.26805218 + -0.1045 -154.26788338 + -0.1350 -154.26421186 + -0.1866 -154.26297158 + -0.2527 -154.26266651 + -0.3348 -154.26242493 + -0.5161 -154.26808572 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0909 -154.14936673 0.11868545 3.22959675 + -0.1058 -154.14680728 0.12107611 3.29464999 + -0.1345 -154.14666351 0.11754835 3.19865476 + -0.1865 -154.14580648 0.11716510 3.18822611 + -0.2529 -154.14656121 0.11610530 3.15938750 + -0.3341 -154.14688357 0.11554136 3.14404182 + -0.5254 -154.14638832 0.12169739 3.31155606 + =========== =================== =================== =================== + +* Number of unique beta determinants 256497 +* Number of unique alpha determinants 256497 + +.. >>>>> [ RES MEM : 9.180702 GB ] [ VIRT MEM : 13.171719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1843.020154 s ] [ CPU TIME: 128750.514747 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2636172 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.253956653177738 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1711940719 0.000000 0.255E-02 -154.0552473402 0.000000 0.186E-02 + 2 -154.1803340845 0.000001 0.402E-03 -154.0619765751 0.000000 0.192E-03 + 3 -154.1806539634 0.000000 0.587E-04 -154.0621632640 0.000000 0.350E-04 + 4 -154.1807580950 0.000000 0.137E-04 -154.0622068666 0.000000 0.310E-05 + 5 -154.1808018360 0.000000 0.474E-05 -154.0622145154 0.000000 0.501E-06 + 6 -154.1808136891 0.000000 0.145E-05 -154.0622156702 0.000000 0.958E-07 + 7 -154.1808167733 0.000000 0.358E-06 -154.0622159043 0.000000 0.179E-07 + 8 -154.1808175470 0.000000 0.959E-07 -154.0622159498 0.000000 0.422E-08 + 9 -154.1808177661 0.000000 0.176E-07 -154.0622159590 0.000000 0.884E-09 + 10 -154.1808178090 0.000000 0.241E-08 -154.0622159608 0.000000 0.175E-09 + 11 -154.1808178147 0.000000 0.386E-09 -154.0622159612 0.000000 0.347E-10 + 12 -154.1808178155 0.000000 0.663E-10 -154.0622159613 0.000000 0.690E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.366402 GB ] [ VIRT MEM : 15.591862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2463.768561 s ] [ CPU TIME: 171361.832615 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.655937 GB ] [ VIRT MEM : 12.645073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2464.082405 s ] [ CPU TIME: 171368.683780 s ] <<<<< .. + +* Energy of state 1 -154.1808178155003 +* S^2 of state 1 0.2926681969542254E-11 +* Energy of state 2 -154.0622159613257 +* S^2 of state 2 0.1019215486275314E-11 +* Saved determinants 2636172 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9535866 1.048672 + # Total weight 0.9535866 2.041785 + +.. >>>>> [ RES MEM : 8.008999 GB ] [ VIRT MEM : 12.001835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2503.928992 s ] [ CPU TIME: 171846.664344 s ] <<<<< .. + +* Number of generators 2565085 + +.. >>>>> [ RES MEM : 8.008999 GB ] [ VIRT MEM : 12.001835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2503.934913 s ] [ CPU TIME: 171847.090300 s ] <<<<< .. + +* Number of selectors 2565085 +* Number of comb teeth 100 +* pt2_n_tasks_max 257 +* PT2 Energy denominator -154.1808178155003 +* PT2 Energy denominator -154.0622159613257 + +.. >>>>> [ RES MEM : 8.898296 GB ] [ VIRT MEM : 12.895409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2506.194796 s ] [ CPU TIME: 171956.298699 s ] <<<<< .. + +* Number of generators 815792 + +.. >>>>> [ RES MEM : 8.898296 GB ] [ VIRT MEM : 12.895409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2506.196902 s ] [ CPU TIME: 171956.450669 s ] <<<<< .. + +* Number of selectors 815792 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 +* Number of tasks 887284 +* Number of fragmented tasks 5615 +* Number of threads for PT2 72 +* Memory (Gb) 27.94525347590447 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2543749253 0.215E-02 0.3715508870 0.0153295750 121.8935 + 4 -154.2539995115 0.152E-02 0.3700393190 0.0152451352 138.4675 + 6 -154.2548060316 0.109E-02 0.3734978405 0.0154320130 141.9151 + 7 -154.2550034144 0.936E-03 0.3744429279 0.0154729154 160.3559 + 8 -154.2553125898 0.867E-03 0.3762783126 0.0155215003 171.1828 + 9 -154.2552793791 0.790E-03 0.3761982188 0.0155089125 179.7484 + 12 -154.2550181729 0.720E-03 0.3747329479 0.0154626344 189.7162 + 13 -154.2552302526 0.684E-03 0.3757298617 0.0155093544 196.9084 + 15 -154.2551348026 0.619E-03 0.3747243283 0.0155115553 203.4099 + 18 -154.2550233691 0.544E-03 0.3738978493 0.0155009204 213.9990 + 19 -154.2552021643 0.533E-03 0.3748309675 0.0155347570 225.0604 + 20 -154.2551618367 0.507E-03 0.3748796406 0.0155173519 241.8950 + 25 -154.2549215549 0.445E-03 0.3731823149 0.0154869911 254.0079 + 28 -154.2550498065 0.401E-03 0.3738751821 0.0155126495 257.5318 + 29 -154.2551186803 0.389E-03 0.3741965269 0.0155268551 272.6229 + 30 -154.2552404058 0.395E-03 0.3747007317 0.0155562998 275.0369 + 32 -154.2553157040 0.369E-03 0.3752170986 0.0155646404 276.3422 + 33 -154.2554298875 0.375E-03 0.3757965370 0.0155879563 285.0860 + 35 -154.2553657021 0.362E-03 0.3755533812 0.0155740069 293.6711 + 36 -154.2554162780 0.358E-03 0.3759510066 0.0155800910 297.9997 + 39 -154.2553840245 0.336E-03 0.3759539009 0.0155666452 301.4163 + 41 -154.2552796158 0.327E-03 0.3755075680 0.0155417134 308.5823 + 43 -154.2552246729 0.321E-03 0.3752433201 0.0155285536 322.9307 + 45 -154.2551028906 0.315E-03 0.3745841990 0.0155044920 352.1890 + 62 -154.2553720526 0.271E-03 0.3760867511 0.0155534972 360.4485 + 63 -154.2553791362 0.267E-03 0.3761167167 0.0155548535 362.8820 + 65 -154.2554041896 0.259E-03 0.3762032757 0.0155605641 377.5881 + 79 -154.2554945923 0.251E-03 0.3767970902 0.0155746862 391.1212 + 82 -154.2554546321 0.242E-03 0.3766025111 0.0155664459 422.4030 + 100 -154.2556143707 0.226E-03 0.3775514601 0.0155956359 425.3310 + 105 -154.2556600766 0.221E-03 0.3777485538 0.0156064720 450.8209 + 122 -154.2556133053 0.194E-03 0.3772695999 0.0156051716 454.4234 + 123 -154.2556440181 0.195E-03 0.3773895023 0.0156129431 462.6019 + 126 -154.2556069815 0.192E-03 0.3772274590 0.0156045144 464.6000 + 128 -154.2556013617 0.189E-03 0.3772120404 0.0156027552 466.9232 + 138 -154.2555749758 0.180E-03 0.3771498039 0.0155948949 475.9819 + 139 -154.2556043094 0.181E-03 0.3772814262 0.0156016818 485.9319 + 147 -154.2556730401 0.179E-03 0.3776787344 0.0156139452 496.9257 + 149 -154.2556515379 0.177E-03 0.3775960290 0.0156086960 501.6284 + 154 -154.2556835604 0.171E-03 0.3778409882 0.0156123161 503.8273 + 155 -154.2556950879 0.170E-03 0.3778998308 0.0156147640 514.5219 + 157 -154.2557096922 0.169E-03 0.3779843408 0.0156172359 522.1969 + 165 -154.2556881438 0.163E-03 0.3779046437 0.0156113849 524.7690 + 172 -154.2556749081 0.154E-03 0.3778339057 0.0156080999 533.3699 + 177 -154.2556586493 0.151E-03 0.3777364341 0.0156052394 545.7091 + 191 -154.2556548772 0.143E-03 0.3777340375 0.0156040167 548.8110 + 192 -154.2556608169 0.142E-03 0.3777626837 0.0156051824 552.0219 + 193 -154.2556593518 0.141E-03 0.3777467878 0.0156052767 553.4802 + 198 -154.2556291612 0.138E-03 0.3775239182 0.0156019230 572.5442 + 221 -154.2555494627 0.127E-03 0.3770484482 0.0155880389 599.1552 + 251 -154.2554482038 0.114E-03 0.3765031426 0.0155683026 629.1780 + 260 -154.2554604855 0.113E-03 0.3765570269 0.0155707628 630.2754 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.007511 GB ] [ VIRT MEM : 13.834293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3142.120623 s ] [ CPU TIME: 217209.133677 s ] <<<<< .. + +* Number of generators 1753904 + +.. >>>>> [ RES MEM : 10.007511 GB ] [ VIRT MEM : 13.834293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3142.124859 s ] [ CPU TIME: 217209.434097 s ] <<<<< .. + +* Number of selectors 1753904 +* Number of comb teeth 100 +* pt2_n_tasks_max 176 +* Number of tasks 1944881 +* Number of fragmented tasks 9028 +* Number of threads for PT2 72 +* Memory (Gb) 27.99523899734020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1389931546 0.107E-02 0.3797803331 0.0163178995 232.8074 + 4 -154.1396971576 0.105E-02 0.3839416424 0.0164498845 285.9617 + 6 -154.1395673326 0.104E-02 0.3837113197 0.0163987498 298.2057 + 7 -154.1392284860 0.907E-03 0.3821030847 0.0163369013 356.9222 + 14 -154.1398190125 0.608E-03 0.3865476247 0.0163963146 381.2409 + 15 -154.1398221193 0.565E-03 0.3866758335 0.0163912848 415.7997 + 18 -154.1399022126 0.463E-03 0.3872420851 0.0164018660 428.4937 + 19 -154.1398066847 0.454E-03 0.3867962472 0.0163787426 464.6991 + 20 -154.1396603536 0.455E-03 0.3859896671 0.0163503260 502.1859 + 29 -154.1395950049 0.379E-03 0.3859234176 0.0163260143 553.7066 + 32 -154.1395718047 0.370E-03 0.3856448681 0.0163257590 588.4514 + 39 -154.1396016497 0.327E-03 0.3855149071 0.0163422276 609.5049 + 43 -154.1396648103 0.326E-03 0.3857448641 0.0163573246 653.7933 + 47 -154.1396346976 0.311E-03 0.3855360281 0.0163513285 668.4817 + 48 -154.1396385657 0.305E-03 0.3856143735 0.0163495597 687.7148 + 53 -154.1395696157 0.283E-03 0.3852732981 0.0163347532 700.3947 + 58 -154.1394939468 0.251E-03 0.3848294115 0.0163217125 714.6197 + 61 -154.1395160042 0.235E-03 0.3850810947 0.0163210118 733.7687 + 73 -154.1395546145 0.222E-03 0.3852527008 0.0163298808 772.3906 + 74 -154.1395370083 0.220E-03 0.3851330042 0.0163271426 795.1926 + 91 -154.1394924972 0.200E-03 0.3847831240 0.0163214967 801.6225 + 95 -154.1394571141 0.189E-03 0.3845713282 0.0163160543 816.8487 + 98 -154.1395009988 0.187E-03 0.3848030073 0.0163240898 825.1537 + 105 -154.1394655990 0.184E-03 0.3846353243 0.0163172343 833.2497 + 109 -154.1394617064 0.183E-03 0.3846662062 0.0163144663 854.5567 + 114 -154.1394227977 0.180E-03 0.3845007500 0.0163059311 876.9916 + 115 -154.1394223370 0.178E-03 0.3845014917 0.0163057337 905.4213 + 121 -154.1394343730 0.172E-03 0.3845849085 0.0163071490 911.3587 + 129 -154.1394634486 0.169E-03 0.3847690935 0.0163114867 913.2299 + 131 -154.1394428054 0.169E-03 0.3846641688 0.0163075747 914.8787 + 135 -154.1394244063 0.165E-03 0.3845644990 0.0163041371 936.8648 + 137 -154.1394332833 0.163E-03 0.3846451721 0.0163046659 937.8687 + 141 -154.1394427505 0.162E-03 0.3846574306 0.0163071993 953.8450 + 143 -154.1394340602 0.160E-03 0.3846330448 0.0163047677 956.9088 + 145 -154.1393930145 0.161E-03 0.3843982494 0.0162973748 965.8489 + 150 -154.1393780654 0.160E-03 0.3841885831 0.0162988311 969.2397 + 152 -154.1393917873 0.158E-03 0.3842827035 0.0163007913 980.8698 + 154 -154.1393810113 0.155E-03 0.3842011498 0.0162991307 986.7967 + 157 -154.1394065078 0.153E-03 0.3843590949 0.0163032173 997.0836 + 158 -154.1394137338 0.152E-03 0.3844296394 0.0163034842 1003.8957 + 165 -154.1394112681 0.144E-03 0.3844259832 0.0163025473 1028.8222 + 168 -154.1394239616 0.143E-03 0.3844638476 0.0163060225 1035.9476 + 172 -154.1394178758 0.140E-03 0.3844505303 0.0163040038 1059.6924 +========== ================= =========== =============== =============== ================= + n_d = 3728110 + Using pt2-matching weight in selection + # PT2 weight 0.9535866 1.048672 + # Total weight 0.9535866 2.041785 + +.. >>>>> [ RES MEM : 10.194847 GB ] [ VIRT MEM : 13.595222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4217.225745 s ] [ CPU TIME: 293480.700129 s ] <<<<< .. + +* Number of generators 2565085 + +.. >>>>> [ RES MEM : 10.194847 GB ] [ VIRT MEM : 13.595222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4217.231640 s ] [ CPU TIME: 293481.123967 s ] <<<<< .. + +* Number of selectors 2565085 +* Number of comb teeth 100 +* pt2_n_tasks_max 257 + Using pt2-matching weight in selection + # PT2 weight 0.9151679 1.092696 + # Total weight 0.9151679 2.127500 +* Correlation ratio 0.8760985330566220 + +Summary at N_det = 2636172 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18081782 -154.06221596 +# Excit. (au) 0.00000000 0.11860185 +# Excit. (eV) 0.00000000 3.22732210 +# PT2 -0.07464497 0.00011139 -0.07719829 0.00013013 +# rPT2 -0.07350050 0.00010968 -0.07596035 0.00012804 +# +# E+PT2 -154.25546279 0.00011139 -154.13941425 0.00013013 +# E+rPT2 -154.25431832 0.00010968 -154.13817631 0.00012804 +# Excit. (au) 0.00000000 0.00015753 0.11604853 0.00017129 +# Excit. (eV) 0.00000000 0.00428658 3.15784267 0.00466110 +# ============ ============================= ============================= + + N_det = 2636172 + N_states = 2 + N_sop = 142697 + + * State 1 + < S^2 > = 2.926681969542254E-012 + E = -154.180817815500 + Variance = 0.376582469153704 + PT norm = 0.124783473855659 + PT2 = -7.464497080490001E-002 + rPT2 = -7.350050073003481E-002 + E+PT2 = -154.255462786305 +/- 1.113897809378863E-004 + E+rPT2 = -154.254318316230 +/- 1.096819328463866E-004 + + * State 2 + < S^2 > = 1.019215486275314E-012 + E = -154.062215961326 + Variance = 0.384582887713052 + PT norm = 0.127660666046177 + PT2 = -7.719829161119002E-002 + rPT2 = -7.596034717324175E-002 + E+PT2 = -154.139414252937 +/- 1.301282548744379E-004 + E+rPT2 = -154.138176308499 +/- 1.280415305962237E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.118601854174642 3.22732209634076 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116048533368352 3.15784267112830 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116142007731440 3.16038623909808 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.720696968189 + Vee = 148.669415214637 + Vecp = 0.000000000000000E+000 + T = 154.031892158010 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.941170139160 + Vee = 148.144317552974 + Vecp = 0.000000000000000E+000 + T = 153.896064844820 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0817 -154.26717958 + -0.0906 -154.26760913 + -0.1045 -154.26771638 + -0.1350 -154.26493837 + -0.1866 -154.26356798 + -0.2527 -154.26311769 + -0.3348 -154.26280418 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0823 -154.14577883 0.12140075 3.30348407 + -0.0909 -154.14783351 0.11977562 3.25926193 + -0.1058 -154.14684042 0.12087596 3.28920368 + -0.1345 -154.14670690 0.11823147 3.21724344 + -0.1865 -154.14595618 0.11761179 3.20038117 + -0.2529 -154.14656268 0.11655501 3.17162469 + -0.3341 -154.14684307 0.11596110 3.15546356 + =========== =================== =================== =================== + +* Number of unique beta determinants 552251 +* Number of unique alpha determinants 552251 + +.. >>>>> [ RES MEM : 10.362473 GB ] [ VIRT MEM : 14.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4429.278077 s ] [ CPU TIME: 308162.124789 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6364302 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.07191835343838 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1808178166 0.000000 0.209E-02 -154.0622159614 0.000000 0.135E-02 + 2 -154.1883151192 0.000001 0.326E-03 -154.0673808127 0.000000 0.123E-03 + 3 -154.1886053650 0.000000 0.436E-04 -154.0675011474 0.000000 0.201E-04 + 4 -154.1886863956 0.000000 0.892E-05 -154.0675256170 0.000000 0.127E-05 + 5 -154.1887136588 0.000000 0.267E-05 -154.0675288921 0.000000 0.254E-06 + 6 -154.1887224892 0.000000 0.970E-06 -154.0675294940 0.000000 0.647E-07 + 7 -154.1887248130 0.000000 0.192E-06 -154.0675296547 0.000000 0.187E-07 + 8 -154.1887252890 0.000000 0.627E-07 -154.0675297006 0.000000 0.417E-08 + 9 -154.1887254306 0.000000 0.137E-07 -154.0675297114 0.000000 0.862E-09 + 10 -154.1887254652 0.000000 0.224E-08 -154.0675297137 0.000000 0.177E-09 + 11 -154.1887254707 0.000000 0.323E-09 -154.0675297142 0.000000 0.356E-10 + 12 -154.1887254716 0.000000 0.537E-10 -154.0675297143 0.000000 0.726E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.347061 GB ] [ VIRT MEM : 22.264236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6975.922037 s ] [ CPU TIME: 481003.793756 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.613781 GB ] [ VIRT MEM : 14.960999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6976.653944 s ] [ CPU TIME: 481010.907635 s ] <<<<< .. + +* Energy of state 1 -154.1887254715918 +* S^2 of state 1 0.5038687049470799E-10 +* Energy of state 2 -154.0675297143209 +* S^2 of state 2 0.1004920525342218E-12 +* Saved determinants 6364302 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9151679 1.092696 + # Total weight 0.9151679 2.106950 + +.. >>>>> [ RES MEM : 10.656151 GB ] [ VIRT MEM : 15.018604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7075.415078 s ] [ CPU TIME: 482130.170176 s ] <<<<< .. + +* Number of generators 6146354 + +.. >>>>> [ RES MEM : 10.656151 GB ] [ VIRT MEM : 15.018604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7075.429199 s ] [ CPU TIME: 482131.170917 s ] <<<<< .. + +* Number of selectors 6146354 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1887254715918 +* PT2 Energy denominator -154.0675297143209 + +.. >>>>> [ RES MEM : 12.797058 GB ] [ VIRT MEM : 17.168526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7081.747317 s ] [ CPU TIME: 482402.452018 s ] <<<<< .. + +* Number of generators 1844226 + +.. >>>>> [ RES MEM : 12.797058 GB ] [ VIRT MEM : 17.168526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7081.751501 s ] [ CPU TIME: 482402.456170 s ] <<<<< .. + +* Number of selectors 1844226 +* Number of comb teeth 100 +* pt2_n_tasks_max 185 +* Number of tasks 1981146 +* Number of fragmented tasks 6078 +* Number of threads for PT2 72 +* Memory (Gb) 28.78569434963167 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2566694844 0.215E-02 0.3525946759 0.0137088593 268.5632 + 4 -154.2560664919 0.165E-02 0.3490831528 0.0136014144 285.7279 + 5 -154.2567151338 0.132E-02 0.3519545303 0.0137455383 331.7602 + 6 -154.2558404031 0.138E-02 0.3470444513 0.0135884547 363.5785 + 7 -154.2563561947 0.123E-02 0.3497056395 0.0136895988 394.5102 + 8 -154.2558813560 0.117E-02 0.3473741973 0.0135944884 411.2682 + 9 -154.2556528862 0.102E-02 0.3457164841 0.0135653034 451.2551 + 12 -154.2562626038 0.847E-03 0.3485861279 0.0136929092 507.3054 + 14 -154.2561984820 0.765E-03 0.3490494661 0.0136529517 519.0866 + 18 -154.2561443637 0.580E-03 0.3489395814 0.0136346523 545.6012 + 19 -154.2561779137 0.540E-03 0.3489109243 0.0136513208 577.3465 + 23 -154.2561047369 0.447E-03 0.3483858597 0.0136409463 589.0172 + 25 -154.2562002357 0.424E-03 0.3491989185 0.0136483319 615.2495 + 27 -154.2562221636 0.395E-03 0.3493271443 0.0136523161 636.9223 + 28 -154.2562570834 0.382E-03 0.3497328934 0.0136504306 654.4651 + 29 -154.2561840377 0.377E-03 0.3493501527 0.0136366189 686.4952 + 32 -154.2563586543 0.401E-03 0.3501736905 0.0136728908 718.0852 + 34 -154.2565477324 0.404E-03 0.3512558993 0.0137075589 740.0381 + 42 -154.2563967521 0.356E-03 0.3505676664 0.0136750987 760.8196 + 47 -154.2563310000 0.340E-03 0.3500239313 0.0136701945 776.5130 + 49 -154.2564039251 0.332E-03 0.3505032611 0.0136812105 831.1692 + 61 -154.2564213365 0.297E-03 0.3507300674 0.0136786035 838.3080 + 69 -154.2564838843 0.271E-03 0.3510732954 0.0136905546 872.6133 + 78 -154.2563894246 0.256E-03 0.3508211617 0.0136628013 890.3612 + 81 -154.2564160767 0.249E-03 0.3509061723 0.0136695130 893.3426 + 87 -154.2564239021 0.241E-03 0.3507758524 0.0136771228 908.1292 + 89 -154.2563731685 0.240E-03 0.3504688819 0.0136685536 961.9647 + 103 -154.2564165029 0.213E-03 0.3507977566 0.0136726139 963.6562 + 105 -154.2564370457 0.209E-03 0.3509351655 0.0136753486 980.2509 + 114 -154.2563802928 0.191E-03 0.3507220244 0.0136611096 985.4594 + 115 -154.2563697776 0.189E-03 0.3506715989 0.0136587013 996.9812 + 116 -154.2563607094 0.188E-03 0.3506127195 0.0136572639 1009.7761 + 123 -154.2563765231 0.180E-03 0.3508070868 0.0136564807 1014.3699 + 125 -154.2563884336 0.178E-03 0.3508532197 0.0136589772 1017.0881 + 126 -154.2563853063 0.177E-03 0.3508711484 0.0136573091 1031.3087 + 128 -154.2564024730 0.174E-03 0.3509479571 0.0136610229 1049.7352 + 129 -154.2564378937 0.173E-03 0.3510731463 0.0136699209 1055.8993 + 136 -154.2564107695 0.168E-03 0.3510130792 0.0136623008 1059.6592 + 138 -154.2564350221 0.166E-03 0.3511192695 0.0136678603 1063.0067 + 141 -154.2564477467 0.164E-03 0.3511718231 0.0136706685 1070.9093 + 144 -154.2564042733 0.163E-03 0.3510054346 0.0136597283 1083.6845 + 147 -154.2563787418 0.162E-03 0.3508778156 0.0136545644 1087.9678 + 149 -154.2563856072 0.163E-03 0.3509098726 0.0136559135 1096.5690 + 152 -154.2564338704 0.160E-03 0.3510955503 0.0136673577 1098.6972 + 157 -154.2564375249 0.161E-03 0.3510423140 0.0136705162 1108.7511 + 158 -154.2564297308 0.160E-03 0.3510097704 0.0136686507 1117.6412 + 159 -154.2564517846 0.161E-03 0.3511286416 0.0136729576 1127.7837 + 162 -154.2564179251 0.159E-03 0.3509595952 0.0136663743 1137.5256 + 163 -154.2564213112 0.158E-03 0.3509770458 0.0136671284 1139.6719 + 172 -154.2563582787 0.152E-03 0.3506055726 0.0136564012 1163.0411 + 174 -154.2563490801 0.148E-03 0.3505091757 0.0136563675 1180.4312 + 182 -154.2563539023 0.143E-03 0.3505655096 0.0136563609 1194.4291 + 186 -154.2564007331 0.143E-03 0.3508333669 0.0136650712 1201.2992 + 189 -154.2563921648 0.141E-03 0.3507396781 0.0136651922 1206.8850 + 193 -154.2563325668 0.141E-03 0.3504303377 0.0136534797 1208.6172 + 198 -154.2563157525 0.141E-03 0.3502960329 0.0136513721 1211.2851 + 201 -154.2563178918 0.143E-03 0.3502835985 0.0136525099 1228.4853 + 216 -154.2563356412 0.135E-03 0.3503827366 0.0136557777 1241.7282 + 217 -154.2563425370 0.134E-03 0.3504052145 0.0136575884 1249.0294 + 218 -154.2563375538 0.134E-03 0.3503823871 0.0136564882 1257.2353 + 221 -154.2563352906 0.132E-03 0.3503664373 0.0136558841 1276.8226 + 232 -154.2563276111 0.128E-03 0.3503545594 0.0136537029 1290.2862 + 235 -154.2563389140 0.127E-03 0.3504068462 0.0136561463 1291.4088 + 242 -154.2563129182 0.124E-03 0.3502914334 0.0136502999 1305.7318 + 257 -154.2563251418 0.121E-03 0.3503553883 0.0136529974 1324.4172 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.962833 GB ] [ VIRT MEM : 17.239819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8418.691315 s ] [ CPU TIME: 577433.660144 s ] <<<<< .. + +* Number of generators 4320915 + +.. >>>>> [ RES MEM : 12.962833 GB ] [ VIRT MEM : 17.239819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8418.700511 s ] [ CPU TIME: 577433.669262 s ] <<<<< .. + +* Number of selectors 4320915 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4674889 +* Number of fragmented tasks 9283 +* Number of threads for PT2 72 +* Memory (Gb) 28.91577162612230 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1405361069 0.309E-02 0.3679046869 0.0151958631 479.2484 + 4 -154.1403033348 0.211E-02 0.3664077491 0.0151628297 572.0689 + 5 -154.1401397163 0.163E-02 0.3654889997 0.0151319140 607.0254 + 6 -154.1395370912 0.147E-02 0.3622139244 0.0150224732 722.1365 + 7 -154.1394375625 0.126E-02 0.3611615843 0.0150207384 727.9315 + 8 -154.1397183488 0.111E-02 0.3631471673 0.0150606471 826.2075 + 9 -154.1396448368 0.970E-03 0.3627413624 0.0150461463 838.3856 + 11 -154.1393987134 0.830E-03 0.3615433862 0.0149961389 877.4116 + 12 -154.1394239143 0.756E-03 0.3621071283 0.0149854845 908.3590 + 13 -154.1393372242 0.700E-03 0.3618365065 0.0149657242 962.3864 + 15 -154.1393484418 0.656E-03 0.3621304019 0.0149613038 1052.5754 + 18 -154.1392941878 0.558E-03 0.3619695903 0.0149500415 1062.5124 + 19 -154.1395896331 0.607E-03 0.3636683743 0.0150006431 1072.3754 + 20 -154.1396151185 0.576E-03 0.3638404525 0.0150052425 1143.4452 + 23 -154.1396922699 0.504E-03 0.3643113335 0.0150225133 1151.2601 + 24 -154.1395997947 0.494E-03 0.3639636948 0.0150013342 1166.2774 + 25 -154.1394757331 0.490E-03 0.3631229426 0.0149849122 1193.5881 + 26 -154.1394159507 0.474E-03 0.3629247257 0.0149701947 1205.5594 + 27 -154.1395718301 0.482E-03 0.3634068948 0.0150140419 1290.0234 + 28 -154.1396213762 0.467E-03 0.3637483527 0.0150213784 1305.4575 + 29 -154.1395528093 0.456E-03 0.3632097268 0.0150142964 1365.5314 + 32 -154.1394176134 0.421E-03 0.3625906194 0.0149826024 1436.3464 + 34 -154.1392978116 0.410E-03 0.3619483756 0.0149604550 1497.3035 + 40 -154.1392660450 0.365E-03 0.3619537688 0.0149478155 1526.8156 + 41 -154.1393606177 0.358E-03 0.3627030522 0.0149569664 1554.0484 + 42 -154.1393650080 0.350E-03 0.3626681757 0.0149604346 1625.4857 + 46 -154.1392821346 0.330E-03 0.3623787537 0.0149381098 1671.4400 + 48 -154.1393793398 0.314E-03 0.3628514479 0.0149580551 1686.6020 + 50 -154.1394486081 0.318E-03 0.3631131714 0.0149751162 1708.1238 + 54 -154.1395975536 0.309E-03 0.3637573843 0.0150085368 1715.3858 + 55 -154.1396076902 0.300E-03 0.3638077393 0.0150112961 1725.0324 + 56 -154.1396177116 0.295E-03 0.3638616077 0.0150129287 1746.7894 + 58 -154.1395756663 0.287E-03 0.3636632967 0.0150042190 1754.2475 + 60 -154.1396439837 0.282E-03 0.3640955271 0.0150160372 1771.6224 + 61 -154.1396015292 0.271E-03 0.3638605195 0.0150075895 1814.2084 + 63 -154.1396152879 0.262E-03 0.3639377210 0.0150098501 1861.5952 + 74 -154.1396577862 0.224E-03 0.3641520269 0.0150197788 1935.5644 + 75 -154.1397352492 0.231E-03 0.3645483470 0.0150353236 1981.2195 + 76 -154.1397528020 0.229E-03 0.3646684986 0.0150376532 2000.2717 + 89 -154.1396727836 0.208E-03 0.3642788434 0.0150189568 2003.8864 + 96 -154.1396776473 0.208E-03 0.3643883871 0.0150167580 2030.5714 + 97 -154.1396520655 0.207E-03 0.3642232495 0.0150128046 2039.0854 + 101 -154.1398013469 0.213E-03 0.3649421813 0.0150441311 2058.4714 + 103 -154.1397952562 0.210E-03 0.3649341559 0.0150422338 2059.5904 + 104 -154.1398044694 0.208E-03 0.3649831119 0.0150437850 2072.5098 + 105 -154.1397882342 0.206E-03 0.3648949364 0.0150405890 2102.5891 + 110 -154.1397687656 0.204E-03 0.3648034187 0.0150366873 2129.6766 + 111 -154.1397646233 0.203E-03 0.3647436706 0.0150372939 2134.6994 + 120 -154.1398243723 0.195E-03 0.3649579563 0.0150533163 2152.2930 + 122 -154.1398034463 0.189E-03 0.3648141073 0.0150507575 2157.8437 + 124 -154.1398014387 0.186E-03 0.3648335990 0.0150492279 2178.4404 + 126 -154.1397978669 0.183E-03 0.3648028576 0.0150487533 2183.7704 + 127 -154.1398014427 0.182E-03 0.3648675632 0.0150479949 2210.8794 + 128 -154.1397904703 0.181E-03 0.3648354128 0.0150449611 2222.6607 + 131 -154.1398200281 0.175E-03 0.3649576718 0.0150521889 2245.8243 + 136 -154.1398881451 0.173E-03 0.3652818061 0.0150665976 2287.0705 + 139 -154.1399110150 0.170E-03 0.3653952597 0.0150708958 2290.7361 + 142 -154.1399594160 0.171E-03 0.3656336186 0.0150813396 2300.1094 + 143 -154.1399394062 0.169E-03 0.3655439833 0.0150770073 2305.2133 + 146 -154.1399397160 0.169E-03 0.3655781340 0.0150758863 2319.9874 + 150 -154.1399741269 0.167E-03 0.3657381029 0.0150831233 2333.0945 + 152 -154.1399798985 0.167E-03 0.3657442768 0.0150846560 2356.7713 + 153 -154.1399595839 0.167E-03 0.3656481242 0.0150804511 2364.5965 + 155 -154.1399450714 0.166E-03 0.3655491676 0.0150783711 2387.5668 + 158 -154.1399598936 0.162E-03 0.3656346414 0.0150807701 2396.4886 + 160 -154.1399979470 0.162E-03 0.3658375398 0.0150880805 2420.4801 + 162 -154.1400488902 0.164E-03 0.3660790316 0.0150991738 2422.0385 + 163 -154.1400591776 0.163E-03 0.3661209564 0.0151014674 2480.3935 + 173 -154.1400492112 0.162E-03 0.3660970715 0.0150981791 2489.9994 + 175 -154.1400297322 0.159E-03 0.3660161224 0.0150936257 2507.9899 + 182 -154.1399950085 0.149E-03 0.3659141007 0.0150829260 2511.1556 + 185 -154.1399914665 0.147E-03 0.3658814004 0.0150828039 2541.6965 + 190 -154.1399803429 0.144E-03 0.3657901928 0.0150820746 2561.7004 + 191 -154.1399951835 0.145E-03 0.3658466591 0.0150859556 2577.7120 + 193 -154.1400160022 0.145E-03 0.3659921790 0.0150887198 2593.1688 + 194 -154.1400198624 0.144E-03 0.3659991528 0.0150898063 2600.5155 + 198 -154.1399986170 0.142E-03 0.3659329623 0.0150841268 2604.1330 + 207 -154.1400363690 0.139E-03 0.3661440656 0.0150908817 2618.7573 + 213 -154.1400261969 0.137E-03 0.3660945090 0.0150888581 2636.1885 + 214 -154.1400192023 0.136E-03 0.3660673961 0.0150871506 2641.2933 +========== ================= =========== =============== =============== ================= + n_d = 9000482 + Using pt2-matching weight in selection + # PT2 weight 0.9151679 1.092696 + # Total weight 0.9151679 2.106950 + +.. >>>>> [ RES MEM : 13.894230 GB ] [ VIRT MEM : 17.196484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11082.800204 s ] [ CPU TIME: 766570.910552 s ] <<<<< .. + +* Number of generators 6146354 + +.. >>>>> [ RES MEM : 13.894230 GB ] [ VIRT MEM : 17.196484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11082.813217 s ] [ CPU TIME: 766570.923477 s ] <<<<< .. + +* Number of selectors 6146354 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8044696 1.243055 + # Total weight 0.8044696 2.396875 +* Correlation ratio 0.8877985460251752 + +Summary at N_det = 6364302 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18872547 -154.06752971 +# Excit. (au) 0.00000000 0.12119576 +# Excit. (eV) 0.00000000 3.29790582 +# PT2 -0.06759244 0.00011879 -0.07248949 0.00013627 +# rPT2 -0.06668206 0.00011719 -0.07141208 0.00013425 +# +# E+PT2 -154.25631791 0.00011879 -154.14001920 0.00013627 +# E+rPT2 -154.25540753 0.00011719 -154.13894180 0.00013425 +# Excit. (au) 0.00000000 0.00016800 0.11629871 0.00018078 +# Excit. (eV) 0.00000000 0.00457143 3.16465022 0.00491932 +# ============ ============================= ============================= + + N_det = 6364302 + N_states = 2 + N_sop = 253609 + + * State 1 + < S^2 > = 5.038687049470799E-011 + E = -154.188725471592 + Variance = 0.350287149503673 + PT norm = 0.116843800110630 + PT2 = -6.759243678822932E-002 + rPT2 = -6.668206169966122E-002 + E+PT2 = -154.256317908380 +/- 1.187918330443611E-004 + E+rPT2 = -154.255407533291 +/- 1.171918740745765E-004 + + * State 2 + < S^2 > = 1.004920525342218E-013 + E = -154.067529714321 + Variance = 0.366067396056774 + PT norm = 0.122829762632097 + PT2 = -7.248948795861707E-002 + rPT2 = -7.141208310696118E-002 + E+PT2 = -154.140019202280 +/- 1.362733852526958E-004 + E+rPT2 = -154.138941797428 +/- 1.342479659738806E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121195757270868 3.29790582234129 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116298706100481 3.16465022057109 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116465735863557 3.16919533370505 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.734318451334 + Vee = 148.655726096674 + Vecp = 0.000000000000000E+000 + T = 154.051295103028 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.945099462777 + Vee = 148.133104720650 + Vecp = 0.000000000000000E+000 + T = 153.905893247766 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0735 -154.26605971 + -0.0817 -154.26665002 + -0.0906 -154.26712869 + -0.1045 -154.26740180 + -0.1350 -154.26532175 + -0.1866 -154.26398268 + -0.2527 -154.26346177 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0760 -154.15096070 0.11509901 3.13200480 + -0.0823 -154.14792709 0.11872293 3.23061661 + -0.0909 -154.14828983 0.11883885 3.23377117 + -0.1058 -154.14729362 0.12010818 3.26831132 + -0.1345 -154.14695791 0.11836383 3.22084520 + -0.1865 -154.14618672 0.11779597 3.20539279 + -0.2529 -154.14665761 0.11680416 3.17840426 + =========== =================== =================== =================== + +* Number of unique beta determinants 1107050 +* Number of unique alpha determinants 1107050 + +.. >>>>> [ RES MEM : 15.572372 GB ] [ VIRT MEM : 20.781055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12132.060889 s ] [ CPU TIME: 839605.159544 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15364798 +* Number of threads for diagonalization 72 +* Memory(Gb) 23.64736862108111 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1887254722 0.000000 0.132E-02 -154.0675297144 0.000000 0.143E-02 + 2 -154.1940377692 0.000000 0.134E-03 -154.0733030439 0.000000 0.159E-03 + 3 -154.1941674002 0.000000 0.166E-04 -154.0734356931 0.000000 0.185E-04 + 4 -154.1941945231 0.000000 0.160E-05 -154.0734604895 0.000000 0.937E-06 + 5 -154.1941994064 0.000000 0.462E-06 -154.0734629580 0.000000 0.211E-06 + 6 -154.1942009022 0.000000 0.173E-06 -154.0734633727 0.000000 0.332E-07 + 7 -154.1942013204 0.000000 0.399E-07 -154.0734634569 0.000000 0.876E-08 + 8 -154.1942014099 0.000000 0.115E-07 -154.0734634760 0.000000 0.246E-08 + 9 -154.1942014364 0.000000 0.265E-08 -154.0734634816 0.000000 0.789E-09 + 10 -154.1942014436 0.000000 0.492E-09 -154.0734634833 0.000000 0.193E-09 + 11 -154.1942014449 0.000000 0.842E-10 -154.0734634838 0.000000 0.484E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.066219 GB ] [ VIRT MEM : 38.339153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23701.472253 s ] [ CPU TIME: 1641333.848756 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.238113 GB ] [ VIRT MEM : 19.447006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23703.184239 s ] [ CPU TIME: 1641340.997241 s ] <<<<< .. + +* Energy of state 1 -154.1942014449368 +* S^2 of state 1 0.1191439852830048E-09 +* Energy of state 2 -154.0734634837838 +* S^2 of state 2 0.1470134030303261E-11 +* Saved determinants 15364798 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8044696 1.243055 + # Total weight 0.8044696 2.390435 + +.. >>>>> [ RES MEM : 14.135124 GB ] [ VIRT MEM : 17.342525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23934.904942 s ] [ CPU TIME: 1643796.998811 s ] <<<<< .. + +* Number of generators 14820213 + +.. >>>>> [ RES MEM : 14.135124 GB ] [ VIRT MEM : 17.342525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23934.938395 s ] [ CPU TIME: 1643799.401838 s ] <<<<< .. + +* Number of selectors 14820213 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1942014449368 +* PT2 Energy denominator -154.0734634837838 + +.. >>>>> [ RES MEM : 19.284145 GB ] [ VIRT MEM : 22.512463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23948.780361 s ] [ CPU TIME: 1644297.102438 s ] <<<<< .. + +* Number of generators 3880902 + +.. >>>>> [ RES MEM : 19.284145 GB ] [ VIRT MEM : 22.512463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23948.788918 s ] [ CPU TIME: 1644297.110933 s ] <<<<< .. + +* Number of selectors 3880902 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4129794 +* Number of fragmented tasks 6284 +* Number of threads for PT2 72 +* Memory (Gb) 30.79073238946497 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2562261677 0.748E-03 0.3283336234 0.0122687430 688.3511 + 4 -154.2559830284 0.445E-03 0.3268010557 0.0122366177 731.8637 + 5 -154.2554773702 0.705E-03 0.3236607916 0.0121446402 863.2652 + 6 -154.2565801835 0.131E-02 0.3288243007 0.0123810252 975.3676 + 7 -154.2564414588 0.114E-02 0.3279136950 0.0123580989 1011.8733 + 8 -154.2566196092 0.985E-03 0.3287210484 0.0123958335 1092.5917 + 9 -154.2567999093 0.840E-03 0.3301539020 0.0124106468 1209.5421 + 11 -154.2566570850 0.682E-03 0.3298770237 0.0123675459 1230.9547 + 12 -154.2566798399 0.640E-03 0.3297821628 0.0123815395 1243.5867 + 13 -154.2566529892 0.590E-03 0.3297085772 0.0123759870 1276.0306 + 14 -154.2567230725 0.550E-03 0.3296988121 0.0124081261 1376.6286 + 15 -154.2566175389 0.511E-03 0.3287887927 0.0124004422 1382.4536 + 18 -154.2564893379 0.508E-03 0.3281115937 0.0123735138 1400.8437 + 19 -154.2564215887 0.483E-03 0.3277271600 0.0123605694 1508.4745 + 20 -154.2565930605 0.489E-03 0.3286247268 0.0123942002 1541.6065 + 22 -154.2563865732 0.495E-03 0.3276090417 0.0123485947 1548.1754 + 24 -154.2564951442 0.465E-03 0.3283510157 0.0123627459 1622.7237 + 27 -154.2564183091 0.411E-03 0.3280459417 0.0123439240 1687.0586 + 28 -154.2563556656 0.395E-03 0.3276582100 0.0123342149 1743.9267 + 29 -154.2563527578 0.390E-03 0.3276233384 0.0123340186 1761.5697 + 30 -154.2562502298 0.390E-03 0.3270815604 0.0123135431 1794.8911 + 31 -154.2562710789 0.375E-03 0.3271548394 0.0123183158 1828.7790 + 34 -154.2563354523 0.353E-03 0.3275180040 0.0123301417 1889.4576 + 35 -154.2563569736 0.343E-03 0.3276053722 0.0123367162 1895.8408 + 37 -154.2564662701 0.334E-03 0.3282555210 0.0123552296 1937.7334 + 40 -154.2566978200 0.331E-03 0.3294555821 0.0124014843 1942.7762 + 41 -154.2568666921 0.365E-03 0.3304124984 0.0124321293 1993.0516 + 43 -154.2568997329 0.345E-03 0.3305513907 0.0124413321 2030.1666 + 45 -154.2570551793 0.349E-03 0.3313323004 0.0124734673 2034.1553 + 46 -154.2570179045 0.347E-03 0.3311235114 0.0124666684 2070.1882 + 47 -154.2569171397 0.354E-03 0.3305694409 0.0124476368 2114.9327 + 53 -154.2571677181 0.336E-03 0.3321269989 0.0124858242 2125.2595 + 58 -154.2570595027 0.319E-03 0.3316341329 0.0124620574 2132.4576 + 60 -154.2572231010 0.321E-03 0.3325665698 0.0124912095 2165.7319 + 62 -154.2573093294 0.321E-03 0.3329912411 0.0125084104 2168.5958 + 65 -154.2571488267 0.317E-03 0.3321236140 0.0124782135 2181.8151 + 68 -154.2572231585 0.303E-03 0.3324689647 0.0124952258 2209.9559 + 69 -154.2572135948 0.299E-03 0.3324291739 0.0124933434 2211.7683 + 73 -154.2570929747 0.288E-03 0.3316851342 0.0124730893 2222.8120 + 74 -154.2570791009 0.284E-03 0.3316059554 0.0124704261 2264.4242 + 79 -154.2571148272 0.280E-03 0.3317249104 0.0124794294 2271.4946 + 80 -154.2570921388 0.277E-03 0.3316086007 0.0124749347 2289.4197 + 82 -154.2570855676 0.273E-03 0.3316249502 0.0124715603 2325.9706 + 84 -154.2571139510 0.267E-03 0.3317651176 0.0124773048 2331.5290 + 86 -154.2571178571 0.261E-03 0.3317851600 0.0124780160 2347.5442 + 89 -154.2571211394 0.253E-03 0.3317818189 0.0124791579 2361.2508 + 91 -154.2571370321 0.246E-03 0.3318928193 0.0124810670 2374.8024 + 92 -154.2571227755 0.243E-03 0.3318176512 0.0124783365 2382.6766 + 93 -154.2571013423 0.242E-03 0.3316646382 0.0124753402 2385.2423 + 96 -154.2572183243 0.239E-03 0.3322822775 0.0124988897 2387.9261 + 97 -154.2571914613 0.238E-03 0.3321377300 0.0124938208 2407.5019 + 98 -154.2571775221 0.236E-03 0.3320730372 0.0124911685 2435.8974 + 104 -154.2572372953 0.231E-03 0.3323665579 0.0125033206 2470.1204 + 105 -154.2572036698 0.231E-03 0.3321650062 0.0124974441 2482.5067 + 109 -154.2572341065 0.226E-03 0.3323361699 0.0125032675 2487.5046 + 110 -154.2572446001 0.224E-03 0.3323711717 0.0125057572 2498.8243 + 111 -154.2572563518 0.222E-03 0.3324300809 0.0125079390 2503.7031 + 113 -154.2572136974 0.221E-03 0.3322179055 0.0124990422 2522.6526 + 115 -154.2571255230 0.226E-03 0.3317020533 0.0124834512 2526.8206 + 118 -154.2571108770 0.222E-03 0.3316533724 0.0124801755 2543.3089 + 120 -154.2571170328 0.222E-03 0.3316289184 0.0124831464 2564.5189 + 122 -154.2571352267 0.219E-03 0.3317378853 0.0124861508 2565.9694 + 124 -154.2571011634 0.218E-03 0.3315607578 0.0124793200 2573.8876 + 125 -154.2570674932 0.217E-03 0.3313648634 0.0124735139 2622.9597 + 134 -154.2569386085 0.213E-03 0.3306509195 0.0124491591 2646.2029 + 137 -154.2568953943 0.212E-03 0.3304099548 0.0124408144 2650.4306 + 138 -154.2568734585 0.212E-03 0.3302989645 0.0124364799 2679.7004 + 141 -154.2568817318 0.209E-03 0.3303349286 0.0124381536 2681.3393 + 143 -154.2569148487 0.208E-03 0.3304995088 0.0124452408 2687.8721 + 147 -154.2569655570 0.202E-03 0.3308466577 0.0124528147 2698.2345 + 148 -154.2569795890 0.201E-03 0.3309281221 0.0124551244 2724.8889 + 149 -154.2569770579 0.199E-03 0.3308906449 0.0124552988 2741.6543 + 154 -154.2569949172 0.193E-03 0.3309954598 0.0124581098 2776.4095 + 158 -154.2569888984 0.190E-03 0.3309336845 0.0124579111 2779.3306 + 160 -154.2570028160 0.188E-03 0.3310167333 0.0124605816 2802.9697 + 161 -154.2570036524 0.186E-03 0.3310352010 0.0124602779 2808.3083 + 162 -154.2570113274 0.185E-03 0.3311100072 0.0124606847 2821.1507 + 168 -154.2570056576 0.181E-03 0.3310772296 0.0124593270 2828.0577 + 169 -154.2570514238 0.186E-03 0.3313203045 0.0124682610 2842.0845 + 171 -154.2570547474 0.183E-03 0.3313437489 0.0124684804 2876.5337 + 175 -154.2570665292 0.179E-03 0.3314082209 0.0124709873 2899.0234 + 182 -154.2570665528 0.170E-03 0.3314140688 0.0124709958 2909.5941 + 185 -154.2570331260 0.169E-03 0.3312404650 0.0124642948 2918.3099 + 188 -154.2570110528 0.167E-03 0.3311462837 0.0124593910 2920.9107 + 189 -154.2570026561 0.166E-03 0.3310820363 0.0124584016 2941.6589 + 192 -154.2569878292 0.165E-03 0.3310162024 0.0124551237 2976.4454 + 198 -154.2569771368 0.161E-03 0.3309282488 0.0124542292 2998.1939 + 203 -154.2569811576 0.156E-03 0.3309018516 0.0124568297 2999.5808 + 206 -154.2570070958 0.154E-03 0.3310330798 0.0124619858 3011.2028 + 210 -154.2569839224 0.153E-03 0.3309258541 0.0124570901 3026.6482 + 213 -154.2569491908 0.152E-03 0.3307249402 0.0124508436 3039.7836 + 214 -154.2569442036 0.151E-03 0.3307001843 0.0124498302 3052.1437 + 220 -154.2569347664 0.148E-03 0.3306004252 0.0124497515 3055.0498 + 221 -154.2569434498 0.147E-03 0.3306442381 0.0124514523 3059.8688 + 224 -154.2569483440 0.146E-03 0.3306848082 0.0124520577 3066.0458 + 226 -154.2569458715 0.145E-03 0.3306858896 0.0124511462 3083.6366 + 232 -154.2569389301 0.142E-03 0.3306436455 0.0124499963 3115.9210 + 237 -154.2569152620 0.143E-03 0.3304607552 0.0124473723 3126.9887 + 245 -154.2569255156 0.139E-03 0.3305107475 0.0124497707 3137.5826 + 250 -154.2569509131 0.138E-03 0.3306577779 0.0124544319 3147.2399 + 251 -154.2569521143 0.137E-03 0.3306584001 0.0124548838 3170.3406 + 257 -154.2569175103 0.135E-03 0.3305098380 0.0124470108 3193.8336 + 264 -154.2569068442 0.134E-03 0.3305388519 0.0124418745 3194.9927 + 269 -154.2569289406 0.133E-03 0.3306491849 0.0124463018 3216.9900 + 270 -154.2569255061 0.133E-03 0.3306284565 0.0124457122 3249.7816 + 276 -154.2569322641 0.131E-03 0.3306474452 0.0124475953 3256.8118 + 282 -154.2569553859 0.129E-03 0.3307724564 0.0124521406 3259.1967 + 284 -154.2569600499 0.129E-03 0.3308000066 0.0124529349 3261.9057 + 287 -154.2569306409 0.129E-03 0.3306537985 0.0124469498 3264.0113 + 293 -154.2568880575 0.129E-03 0.3304254303 0.0124387383 3281.9387 + 294 -154.2568891060 0.128E-03 0.3304291193 0.0124389770 3291.8825 + 302 -154.2568885663 0.127E-03 0.3303919043 0.0124399396 3327.3141 + 306 -154.2568850892 0.125E-03 0.3304027206 0.0124383823 3334.4277 + 307 -154.2568942082 0.125E-03 0.3304507536 0.0124401162 3349.2322 + 311 -154.2568941072 0.124E-03 0.3304538315 0.0124399020 3355.3865 + 320 -154.2569198665 0.121E-03 0.3305616610 0.0124459519 3363.8560 + 322 -154.2569286640 0.122E-03 0.3306090031 0.0124476684 3394.2297 + 331 -154.2569512146 0.121E-03 0.3307361838 0.0124517547 3414.2147 + 342 -154.2569097026 0.119E-03 0.3305142203 0.0124437631 3417.8651 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 19.257099 GB ] [ VIRT MEM : 24.096008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27393.008741 s ] [ CPU TIME: 1888544.752202 s ] <<<<< .. + +* Number of generators 10990844 + +.. >>>>> [ RES MEM : 19.257099 GB ] [ VIRT MEM : 24.096008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27393.032536 s ] [ CPU TIME: 1888544.775885 s ] <<<<< .. + +* Number of selectors 10990844 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11346446 +* Number of fragmented tasks 9414 +* Number of threads for PT2 72 +* Memory (Gb) 31.14220954433084 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1389174622 0.780E-03 0.3356730801 0.0134059764 804.9769 + 4 -154.1395156466 0.783E-03 0.3374386078 0.0135864025 974.8948 + 5 -154.1394637314 0.637E-03 0.3375072462 0.0135606435 1084.3269 + 6 -154.1398198408 0.640E-03 0.3394556185 0.0136273600 1190.6327 + 7 -154.1399392287 0.519E-03 0.3400272584 0.0136559650 1322.0159 + 8 -154.1400919979 0.474E-03 0.3406228678 0.0136883535 1479.0023 + 9 -154.1401535631 0.408E-03 0.3416031493 0.0136817434 1520.1329 + 11 -154.1405317905 0.385E-03 0.3433940714 0.0137667273 1585.5989 + 12 -154.1410765988 0.653E-03 0.3462783268 0.0138727499 1643.2959 + 13 -154.1412447554 0.623E-03 0.3471756548 0.0139073887 1672.3119 + 14 -154.1410187157 0.621E-03 0.3459402839 0.0138646709 1782.9490 + 15 -154.1412425233 0.620E-03 0.3473215565 0.0139015069 1852.1630 + 17 -154.1408041868 0.606E-03 0.3452104560 0.0138074439 1901.2590 + 18 -154.1406629675 0.576E-03 0.3442756670 0.0137881590 1931.1114 + 19 -154.1406837073 0.545E-03 0.3443083130 0.0137969127 2013.0798 + 20 -154.1405716001 0.527E-03 0.3438738007 0.0137692490 2136.3019 + 22 -154.1403860701 0.495E-03 0.3427032708 0.0137396393 2173.3439 + 24 -154.1404885339 0.474E-03 0.3431801391 0.0137627755 2250.0034 + 25 -154.1404431258 0.457E-03 0.3429787269 0.0137517155 2256.9721 + 27 -154.1402958364 0.437E-03 0.3421547065 0.0137243942 2356.4599 + 28 -154.1403319391 0.423E-03 0.3422683139 0.0137342254 2450.6459 + 29 -154.1404016904 0.410E-03 0.3426743840 0.0137461929 2477.9585 + 30 -154.1405085309 0.410E-03 0.3433365759 0.0137640727 2584.1410 + 31 -154.1404922298 0.397E-03 0.3433631672 0.0137581267 2672.0321 + 32 -154.1406817054 0.429E-03 0.3443506850 0.0137950001 2678.1069 + 34 -154.1405312017 0.414E-03 0.3434997632 0.0137694166 2794.8619 + 35 -154.1406735593 0.407E-03 0.3441660828 0.0137995728 2798.0859 + 36 -154.1406920696 0.396E-03 0.3442303394 0.0138041522 2818.6969 + 38 -154.1407867076 0.379E-03 0.3449458061 0.0138144848 2840.2119 + 39 -154.1407751873 0.369E-03 0.3450146848 0.0138070335 2861.3659 + 40 -154.1407239270 0.363E-03 0.3447644445 0.0137972784 2907.4897 + 41 -154.1407359326 0.354E-03 0.3448475701 0.0137985444 2983.8671 + 42 -154.1408074420 0.353E-03 0.3451855954 0.0138147873 3008.0911 + 43 -154.1408888835 0.354E-03 0.3456110870 0.0138300790 3103.7382 + 45 -154.1408970730 0.340E-03 0.3456353067 0.0138321909 3134.4220 + 46 -154.1408746483 0.332E-03 0.3455040550 0.0138295329 3166.7942 + 47 -154.1408131005 0.331E-03 0.3451972730 0.0138168570 3202.9646 + 48 -154.1408186491 0.324E-03 0.3452272037 0.0138183233 3208.2690 + 49 -154.1407309566 0.309E-03 0.3446927871 0.0138044236 3302.2669 + 53 -154.1406807330 0.290E-03 0.3444912218 0.0137915717 3307.6826 + 55 -154.1405872225 0.291E-03 0.3439715650 0.0137736420 3345.6362 + 58 -154.1406262877 0.282E-03 0.3440895045 0.0137843792 3445.4309 + 62 -154.1405841346 0.264E-03 0.3439328557 0.0137741759 3508.3720 + 67 -154.1406453144 0.259E-03 0.3442745447 0.0137868853 3543.4013 + 70 -154.1405793769 0.248E-03 0.3438540193 0.0137768215 3558.1579 + 71 -154.1405579761 0.245E-03 0.3437207277 0.0137736863 3611.1323 + 74 -154.1405395265 0.245E-03 0.3436170934 0.0137704333 3616.5739 + 76 -154.1405325958 0.241E-03 0.3435716815 0.0137691570 3639.4419 + 77 -154.1404794449 0.241E-03 0.3432024833 0.0137619066 3674.6569 + 79 -154.1404515844 0.242E-03 0.3430474064 0.0137568478 3706.6702 + 80 -154.1404681977 0.240E-03 0.3431249055 0.0137605598 3712.9669 + 82 -154.1404323500 0.235E-03 0.3429727600 0.0137523271 3769.9037 + 86 -154.1404184269 0.229E-03 0.3429385290 0.0137478896 3822.1327 + 89 -154.1403790806 0.223E-03 0.3427945686 0.0137380557 3860.9899 + 92 -154.1403635747 0.218E-03 0.3427085247 0.0137342198 3884.9430 + 96 -154.1403636534 0.214E-03 0.3427420161 0.0137331817 3925.8095 + 97 -154.1403320930 0.211E-03 0.3425471305 0.0137280523 3938.0129 + 100 -154.1403294587 0.206E-03 0.3425279219 0.0137268334 3942.1468 + 103 -154.1403148607 0.202E-03 0.3424523010 0.0137238107 3973.2682 + 104 -154.1402955758 0.201E-03 0.3423486657 0.0137201363 4012.0117 + 105 -154.1402944676 0.199E-03 0.3423314473 0.0137202054 4025.8679 + 109 -154.1402764019 0.195E-03 0.3422621259 0.0137162506 4040.9380 + 111 -154.1402812628 0.194E-03 0.3422884854 0.0137169829 4048.0269 + 112 -154.1402767380 0.189E-03 0.3422588496 0.0137162027 4067.4439 + 113 -154.1403227856 0.193E-03 0.3425282526 0.0137240903 4096.5400 + 115 -154.1403115734 0.190E-03 0.3424502020 0.0137224473 4172.5299 + 123 -154.1402881224 0.183E-03 0.3424505217 0.0137131723 4227.5998 + 126 -154.1403430836 0.185E-03 0.3427382345 0.0137241373 4254.0273 + 127 -154.1403336210 0.184E-03 0.3426989756 0.0137218423 4273.7903 + 128 -154.1403386562 0.183E-03 0.3427438500 0.0137221535 4285.2729 + 131 -154.1403124687 0.179E-03 0.3426431285 0.0137161363 4308.7210 + 134 -154.1403373247 0.176E-03 0.3428139192 0.0137197800 4325.5291 + 135 -154.1403362173 0.175E-03 0.3427817122 0.0137206447 4340.7349 + 136 -154.1403587643 0.175E-03 0.3428861414 0.0137255685 4354.5132 + 137 -154.1403462199 0.174E-03 0.3428506098 0.0137222017 4419.1269 + 143 -154.1403657398 0.166E-03 0.3428649111 0.0137286486 4442.9719 + 145 -154.1404040999 0.167E-03 0.3430849611 0.0137357607 4483.4192 + 146 -154.1404052524 0.166E-03 0.3431044342 0.0137355610 4496.4329 + 148 -154.1404324257 0.166E-03 0.3432454842 0.0137409380 4503.2070 + 151 -154.1403950077 0.164E-03 0.3430537283 0.0137334177 4552.8153 + 153 -154.1404345214 0.162E-03 0.3433101561 0.0137389984 4559.7592 + 154 -154.1404258993 0.161E-03 0.3432638843 0.0137374413 4588.4913 + 155 -154.1404210302 0.160E-03 0.3432419069 0.0137363819 4603.2349 + 156 -154.1404390366 0.160E-03 0.3433107637 0.0137407262 4619.7562 + 157 -154.1404268700 0.160E-03 0.3432418026 0.0137384110 4661.4879 + 165 -154.1404025796 0.152E-03 0.3430816094 0.0137344929 4666.7959 + 167 -154.1404242051 0.151E-03 0.3431863359 0.0137389903 4690.1541 + 168 -154.1404291150 0.151E-03 0.3432188970 0.0137398937 4729.7409 + 170 -154.1404234905 0.149E-03 0.3432015034 0.0137382653 4739.2691 + 171 -154.1404406814 0.149E-03 0.3433086741 0.0137408921 4741.3985 + 172 -154.1404354335 0.148E-03 0.3432654865 0.0137402900 4758.6939 + 173 -154.1404276966 0.147E-03 0.3432282147 0.0137386595 4783.3169 + 174 -154.1404329086 0.147E-03 0.3432714486 0.0137392376 4803.4469 + 176 -154.1404571671 0.147E-03 0.3433914850 0.0137441280 4850.2378 + 177 -154.1404443273 0.146E-03 0.3433095292 0.0137419938 4869.9517 + 182 -154.1404493724 0.144E-03 0.3433060055 0.0137439852 4876.7089 + 186 -154.1405103848 0.146E-03 0.3436156655 0.0137562941 4880.5409 + 187 -154.1405382131 0.147E-03 0.3437422994 0.0137624121 4884.6809 + 188 -154.1405421743 0.147E-03 0.3437727429 0.0137627947 4898.9819 + 189 -154.1405403457 0.146E-03 0.3437522658 0.0137628702 4923.2390 + 190 -154.1405359224 0.145E-03 0.3437333844 0.0137618407 4979.8679 + 192 -154.1405009445 0.142E-03 0.3435640134 0.0137545764 4982.8111 + 197 -154.1404947321 0.141E-03 0.3435216326 0.0137537117 4990.7427 + 198 -154.1405177357 0.142E-03 0.3436341639 0.0137584050 5002.2239 + 201 -154.1405237275 0.139E-03 0.3436354077 0.0137606606 5060.7618 + 207 -154.1405048010 0.136E-03 0.3435632042 0.0137558942 5077.5070 + 208 -154.1405066853 0.136E-03 0.3435539958 0.0137569911 5080.6832 + 213 -154.1405127218 0.133E-03 0.3435839275 0.0137581161 5085.1872 + 214 -154.1405143049 0.132E-03 0.3435867998 0.0137585821 5117.6643 + 216 -154.1405215858 0.131E-03 0.3436037900 0.0137606294 5128.9350 + 222 -154.1405055217 0.129E-03 0.3434994878 0.0137580226 5130.5917 + 226 -154.1405186421 0.128E-03 0.3435812829 0.0137601303 5204.9269 +========== ================= =========== =============== =============== ================= + n_d = 21729105 + Using pt2-matching weight in selection + # PT2 weight 0.8044696 1.243055 + # Total weight 0.8044696 2.390435 + +.. >>>>> [ RES MEM : 19.191204 GB ] [ VIRT MEM : 22.460670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32653.822515 s ] [ CPU TIME: 2260476.264902 s ] <<<<< .. + +* Number of generators 14820213 + +.. >>>>> [ RES MEM : 19.191204 GB ] [ VIRT MEM : 22.460670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32653.853453 s ] [ CPU TIME: 2260476.295709 s ] <<<<< .. + +* Number of selectors 14820213 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7165499 1.395576 + # Total weight 0.7165499 2.683738 +* Correlation ratio 0.8958816737503841 + +Summary at N_det = 15364798 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19420144 -154.07346348 +# Excit. (au) 0.00000000 0.12073796 +# Excit. (eV) 0.00000000 3.28544855 +# PT2 -0.06272760 0.00011735 -0.06704407 0.00012706 +# rPT2 -0.06195632 0.00011591 -0.06613419 0.00012534 +# +# E+PT2 -154.25692904 0.00011735 -154.14050755 0.00012706 +# E+rPT2 -154.25615776 0.00011591 -154.13959767 0.00012534 +# Excit. (au) 0.00000000 0.00016596 0.11642149 0.00017296 +# Excit. (eV) 0.00000000 0.00451602 3.16799126 0.00470652 +# ============ ============================= ============================= + + N_det = 15364798 + N_states = 2 + N_sop = 458278 + + * State 1 + < S^2 > = 1.191439852830048E-010 + E = -154.194201444937 + Variance = 0.330578105733224 + PT norm = 0.111573872990712 + PT2 = -6.272759588402509E-002 + rPT2 = -6.195631845739993E-002 + E+PT2 = -154.256929040821 +/- 1.173518363410931E-004 + E+rPT2 = -154.256157763394 +/- 1.159089176213922E-004 + + * State 2 + < S^2 > = 1.470134030303261E-012 + E = -154.073463483784 + Variance = 0.343521852217993 + PT norm = 0.117294841301430 + PT2 = -6.704406991603384E-002 + rPT2 = -6.613419044663003E-002 + E+PT2 = -154.140507553700 +/- 1.270595138901258E-004 + E+rPT2 = -154.139597674230 +/- 1.253351429916132E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120737961152997 3.28544855059705 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116421487120989 3.16799126362015 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116560089163755 3.17176281878117 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.735653832256 + Vee = 148.641274820030 + Vecp = 0.000000000000000E+000 + T = 154.061605787249 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.954334851264 + Vee = 148.123102676094 + Vecp = 0.000000000000000E+000 + T = 153.919196911346 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0667 -154.26599357 + -0.0735 -154.26603272 + -0.0817 -154.26644391 + -0.0906 -154.26686349 + -0.1045 -154.26716999 + -0.1350 -154.26553281 + -0.1866 -154.26427229 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0714 -154.14781608 0.11817749 3.21577445 + -0.0760 -154.14916143 0.11687130 3.18023120 + -0.0823 -154.14817084 0.11827307 3.21837533 + -0.0909 -154.14832150 0.11854199 3.22569308 + -0.1058 -154.14752741 0.11964257 3.25564152 + -0.1345 -154.14713313 0.11839968 3.22182067 + -0.1865 -154.14637230 0.11789999 3.20822340 + =========== =================== =================== =================== + +* Number of unique beta determinants 2084280 +* Number of unique alpha determinants 2084280 + +.. >>>>> [ RES MEM : 25.328403 GB ] [ VIRT MEM : 32.133102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38466.951927 s ] [ CPU TIME: 2663482.389518 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 37093926 +* Number of threads for diagonalization 72 +* Memory(Gb) 55.35149997845292 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1942014459 0.000000 0.127E-02 -154.0734634838 0.000000 0.220E-02 + 2 -154.1995130586 0.000000 0.126E-03 -154.0825063784 0.000000 0.387E-03 + 3 -154.1996319995 0.000000 0.140E-04 -154.0827854049 0.000000 0.306E-04 + 4 -154.1996529147 0.000000 0.846E-06 -154.0828361067 0.000000 0.190E-05 + 5 -154.1996551103 0.000000 0.183E-06 -154.0828410714 0.000000 0.475E-06 + 6 -154.1996555133 0.000000 0.363E-07 -154.0828420165 0.000000 0.796E-07 + 7 -154.1996556079 0.000000 0.998E-08 -154.0828422391 0.000000 0.219E-07 + 8 -154.1996556333 0.000000 0.277E-08 -154.0828422950 0.000000 0.554E-08 + 9 -154.1996556402 0.000000 0.601E-09 -154.0828423090 0.000000 0.141E-08 + 10 -154.1996556419 0.000000 0.129E-09 -154.0828423125 0.000000 0.352E-09 + 11 -154.1996556423 0.000000 0.275E-10 -154.0828423133 0.000000 0.846E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 62.917374 GB ] [ VIRT MEM : 74.695618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103679.994549 s ] [ CPU TIME: 7181842.952560 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.054554 GB ] [ VIRT MEM : 31.856243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103683.814523 s ] [ CPU TIME: 7181852.750858 s ] <<<<< .. + +* Energy of state 1 -154.1996556422797 +* S^2 of state 1 0.1058325506977090E-10 +* Energy of state 2 -154.0828423133226 +* S^2 of state 2 0.5839158401681179E-11 +* Saved determinants 37093926 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7165499 1.395576 + # Total weight 0.7165499 2.691936 + +.. >>>>> [ RES MEM : 24.614189 GB ] [ VIRT MEM : 27.637142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104257.242479 s ] [ CPU TIME: 7187930.051819 s ] <<<<< .. + +* Number of generators 35849773 + +.. >>>>> [ RES MEM : 24.614189 GB ] [ VIRT MEM : 27.637142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104257.322774 s ] [ CPU TIME: 7187935.819571 s ] <<<<< .. + +* Number of selectors 35849773 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1996556422797 +* PT2 Energy denominator -154.0828423133226 + +.. >>>>> [ RES MEM : 37.007000 GB ] [ VIRT MEM : 40.074165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104293.289578 s ] [ CPU TIME: 7189183.620722 s ] <<<<< .. + +* Number of generators 7406334 + +.. >>>>> [ RES MEM : 37.007000 GB ] [ VIRT MEM : 40.074165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104293.305740 s ] [ CPU TIME: 7189183.636790 s ] <<<<< .. + +* Number of selectors 7406334 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7658152 +* Number of fragmented tasks 6406 +* Number of threads for PT2 72 +* Memory (Gb) 35.54408212073147 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2584976721 0.268E-02 0.3139163861 0.0115343769 1207.8501 + 4 -154.2593970168 0.203E-02 0.3198322317 0.0116667294 1370.2337 + 5 -154.2592328306 0.167E-02 0.3185889194 0.0116525480 1532.0182 + 6 -154.2587036648 0.148E-02 0.3149167083 0.0115791096 1760.3139 + 7 -154.2580789233 0.140E-02 0.3118103879 0.0114464229 1919.6397 + 8 -154.2584330933 0.126E-02 0.3137828067 0.0115083679 2090.7495 + 9 -154.2580781910 0.120E-02 0.3120394378 0.0114273081 2210.6816 + 10 -154.2581289551 0.107E-02 0.3120600182 0.0114391857 2226.2733 + 11 -154.2580414906 0.961E-03 0.3118776866 0.0114138069 2277.8287 + 12 -154.2584587910 0.956E-03 0.3143082122 0.0114878047 2317.7027 + 13 -154.2584360200 0.878E-03 0.3144091688 0.0114753799 2425.9378 + 14 -154.2583312894 0.818E-03 0.3139316029 0.0114520910 2473.8579 + 15 -154.2581206167 0.783E-03 0.3125188076 0.0114222854 2575.2235 + 18 -154.2579003405 0.722E-03 0.3112558633 0.0113818543 2644.9809 + 19 -154.2581286100 0.699E-03 0.3124123970 0.0114296742 2747.8613 + 20 -154.2582571708 0.663E-03 0.3133316530 0.0114458469 2885.3100 + 21 -154.2582144415 0.632E-03 0.3132331604 0.0114345807 2892.2561 + 22 -154.2582874485 0.606E-03 0.3135882040 0.0114502916 2897.6829 + 24 -154.2581249694 0.568E-03 0.3126910056 0.0114218578 2945.2600 + 25 -154.2581474677 0.545E-03 0.3129110341 0.0114242330 3030.7693 + 27 -154.2580504564 0.515E-03 0.3124556368 0.0114034914 3154.9138 + 28 -154.2580131063 0.497E-03 0.3123860264 0.0113934567 3225.3120 + 29 -154.2580061686 0.477E-03 0.3123437183 0.0113914937 3279.0259 + 30 -154.2579356324 0.484E-03 0.3120434771 0.0113759009 3363.1826 + 31 -154.2578867929 0.468E-03 0.3117654597 0.0113672575 3375.7968 + 32 -154.2577866395 0.472E-03 0.3112419230 0.0113473317 3489.7646 + 34 -154.2577593814 0.450E-03 0.3111881513 0.0113385649 3583.9184 + 35 -154.2576217885 0.458E-03 0.3104630035 0.0113120147 3599.4594 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0.109E-03 0.3095776567 0.0113097767 6764.0410 + 446 -154.2575282121 0.108E-03 0.3095645060 0.0113101163 6780.4477 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 36.659771 GB ] [ VIRT MEM : 42.809414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111129.948023 s ] [ CPU TIME: 7658804.238137 s ] <<<<< .. + +* Number of generators 28583766 + +.. >>>>> [ RES MEM : 36.659771 GB ] [ VIRT MEM : 42.809414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111130.007479 s ] [ CPU TIME: 7658804.297392 s ] <<<<< .. + +* Number of selectors 28583766 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 28946724 +* Number of fragmented tasks 9701 +* Number of threads for PT2 72 +* Memory (Gb) 36.59098004855215 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0117744591 9388.3930 + 147 -154.1415582035 0.162E-03 0.3082601590 0.0117720263 9413.6089 + 149 -154.1415825097 0.163E-03 0.3083867138 0.0117768979 9427.6588 + 150 -154.1415950562 0.162E-03 0.3084482897 0.0117795434 9431.8601 + 151 -154.1415948785 0.161E-03 0.3084548852 0.0117792464 9476.3650 + 152 -154.1416043273 0.160E-03 0.3085049347 0.0117809676 9539.7919 + 154 -154.1415957578 0.159E-03 0.3084882686 0.0117782873 9573.5315 + 155 -154.1415583023 0.163E-03 0.3082602610 0.0117720752 9664.4227 + 156 -154.1415541813 0.162E-03 0.3082354677 0.0117713061 9665.7541 + 157 -154.1415502488 0.161E-03 0.3082224233 0.0117703213 9718.0194 + 159 -154.1415607153 0.160E-03 0.3082818950 0.0117722166 9731.2829 + 160 -154.1415709792 0.159E-03 0.3083350449 0.0117741936 9736.9337 + 162 -154.1415524855 0.159E-03 0.3082442122 0.0117703051 9771.5878 + 163 -154.1415325265 0.159E-03 0.3081414467 0.0117663306 9839.6455 + 167 -154.1414958097 0.155E-03 0.3079099410 0.0117603930 9889.9345 + 168 -154.1414989724 0.154E-03 0.3079020794 0.0117616374 9912.1410 + 170 -154.1414774875 0.153E-03 0.3077436045 0.0117588903 9945.5499 + 171 -154.1414504729 0.155E-03 0.3075871508 0.0117540424 10019.5552 + 172 -154.1414442499 0.154E-03 0.3075512328 0.0117529944 10022.0518 + 174 -154.1414357983 0.153E-03 0.3074778509 0.0117526561 10043.0487 + 175 -154.1414648000 0.155E-03 0.3076281911 0.0117582976 10072.1978 + 176 -154.1414667126 0.154E-03 0.3076190948 0.0117592854 10100.0956 + 177 -154.1414793933 0.154E-03 0.3076906612 0.0117614617 10121.8669 + 180 -154.1414629272 0.152E-03 0.3076311654 0.0117574508 10154.1628 + 181 -154.1414557449 0.151E-03 0.3075824541 0.0117562423 10161.8432 + 182 -154.1414644458 0.151E-03 0.3076196250 0.0117583896 10221.9900 + 186 -154.1414733767 0.150E-03 0.3076614130 0.0117599606 10250.9468 + 187 -154.1414760383 0.149E-03 0.3076958559 0.0117598643 10302.0040 + 191 -154.1414765484 0.149E-03 0.3077005041 0.0117598608 10414.6329 + 193 -154.1414727791 0.147E-03 0.3076646049 0.0117596372 10444.4503 + 196 -154.1414655807 0.146E-03 0.3076258803 0.0117583954 10459.7517 + 197 -154.1414746700 0.146E-03 0.3076830435 0.0117598970 10539.1070 + 198 -154.1414715532 0.145E-03 0.3076721624 0.0117591279 10549.1116 + 203 -154.1414881196 0.144E-03 0.3077548835 0.0117623701 10562.6849 + 205 -154.1414802683 0.142E-03 0.3077363944 0.0117600715 10606.4449 + 210 -154.1415073711 0.140E-03 0.3078909078 0.0117650546 10628.3042 + 213 -154.1415046717 0.139E-03 0.3078665841 0.0117647981 10677.6065 + 214 -154.1415097745 0.138E-03 0.3078929994 0.0117657142 10728.3645 + 216 -154.1414980489 0.137E-03 0.3078545803 0.0117628208 10740.0130 + 217 -154.1415105057 0.137E-03 0.3079226851 0.0117652007 10751.4383 + 218 -154.1414984323 0.137E-03 0.3078569720 0.0117629023 10787.0690 + 221 -154.1414645358 0.137E-03 0.3076435475 0.0117573585 10809.7419 + 223 -154.1414648053 0.135E-03 0.3076494764 0.0117572606 10813.3497 + 224 -154.1414579557 0.135E-03 0.3076059393 0.0117560806 10846.5347 + 226 -154.1414547340 0.134E-03 0.3075791599 0.0117558384 10849.8991 + 227 -154.1414551613 0.134E-03 0.3075839598 0.0117558452 10890.1556 + 228 -154.1414609529 0.133E-03 0.3076169165 0.0117568877 10930.4962 + 229 -154.1414545484 0.132E-03 0.3075733784 0.0117559455 10961.2268 + 231 -154.1414476200 0.132E-03 0.3075368844 0.0117545976 10962.5934 + 232 -154.1414398172 0.131E-03 0.3074887487 0.0117532457 11025.3900 + 234 -154.1414280834 0.130E-03 0.3073936582 0.0117519095 11040.9114 + 236 -154.1414555183 0.132E-03 0.3075622958 0.0117564977 11110.3426 + 242 -154.1414751486 0.129E-03 0.3076862407 0.0117595844 11116.5850 + 245 -154.1414656150 0.128E-03 0.3076332978 0.0117576988 11148.1287 + 247 -154.1414560698 0.127E-03 0.3075722902 0.0117561454 11187.7848 + 251 -154.1414721838 0.127E-03 0.3076761971 0.0117585014 11234.6730 + 254 -154.1414871582 0.128E-03 0.3077776362 0.0117606309 11249.7134 + 255 -154.1414782344 0.127E-03 0.3077277534 0.0117589584 11261.9667 + 256 -154.1414724440 0.127E-03 0.3076887238 0.0117580373 11269.0485 + 257 -154.1414843712 0.127E-03 0.3077442473 0.0117605627 11342.2831 + 259 -154.1414917575 0.128E-03 0.3077292018 0.0117639284 11361.4994 + 260 -154.1414797014 0.128E-03 0.3076525069 0.0117619765 11380.9083 + 263 -154.1415121559 0.128E-03 0.3078197890 0.0117684464 11413.6316 + 265 -154.1415159292 0.128E-03 0.3078678460 0.0117685225 11458.2248 + 266 -154.1415179173 0.127E-03 0.3078961128 0.0117685129 11465.6839 + 267 -154.1415150258 0.127E-03 0.3078723678 0.0117681814 11487.5697 + 270 -154.1415076969 0.126E-03 0.3078488037 0.0117662178 11553.3757 + 272 -154.1414919773 0.126E-03 0.3077615738 0.0117632245 11558.2049 + 275 -154.1414793549 0.124E-03 0.3076731581 0.0117614864 11577.2607 + 276 -154.1414735923 0.124E-03 0.3076445066 0.0117603180 11642.5043 + 281 -154.1414861975 0.122E-03 0.3077345418 0.0117618755 11647.5888 + 284 -154.1414925174 0.122E-03 0.3077713135 0.0117630711 11704.2821 + 287 -154.1415079831 0.121E-03 0.3078648967 0.0117656405 11707.3036 + 288 -154.1415079285 0.120E-03 0.3078744709 0.0117653042 11714.7399 + 289 -154.1415176846 0.120E-03 0.3079329622 0.0117669442 11737.6474 + 290 -154.1415245383 0.120E-03 0.3079682389 0.0117683254 11757.3038 + 293 -154.1415393410 0.119E-03 0.3080717244 0.0117703558 11798.1207 + 294 -154.1415377227 0.119E-03 0.3080515908 0.0117704198 11832.1077 + 296 -154.1415180028 0.119E-03 0.3079454234 0.0117666696 11837.6951 + 298 -154.1415121275 0.118E-03 0.3078954985 0.0117659877 11870.2336 + 299 -154.1415201591 0.118E-03 0.3079358281 0.0117675869 11881.2237 + 301 -154.1415211689 0.117E-03 0.3079344758 0.0117679903 11890.3357 + 302 -154.1415107569 0.117E-03 0.3078838186 0.0117658840 11970.1110 +========== ================= =========== =============== =============== ================= + n_d = 52458733 + Using pt2-matching weight in selection + # PT2 weight 0.7165499 1.395576 + # Total weight 0.7165499 2.691936 + +.. >>>>> [ RES MEM : 37.080532 GB ] [ VIRT MEM : 40.043415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123244.994236 s ] [ CPU TIME: 8493821.369077 s ] <<<<< .. + +* Number of generators 35849773 + +.. >>>>> [ RES MEM : 37.080532 GB ] [ VIRT MEM : 40.043415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123245.071626 s ] [ CPU TIME: 8493821.446225 s ] <<<<< .. + +* Number of selectors 35849773 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7454997 1.341382 + # Total weight 0.7454997 2.587401 +* Correlation ratio 0.9039019723506486 + +Summary at N_det = 37093926 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19965564 -154.08284231 +# Excit. (au) 0.00000000 0.11681333 +# Excit. (eV) 0.00000000 3.17865383 +# PT2 -0.05790420 0.00010456 -0.05869491 0.00011704 +# rPT2 -0.05725626 0.00010339 -0.05801200 0.00011568 +# +# E+PT2 -154.25755984 0.00010456 -154.14153722 0.00011704 +# E+rPT2 -154.25691190 0.00010339 -154.14085432 0.00011568 +# Excit. (au) 0.00000000 0.00014786 0.11602262 0.00015694 +# Excit. (eV) 0.00000000 0.00402360 3.15713752 0.00427056 +# ============ ============================= ============================= + + N_det = 37093926 + N_states = 2 + N_sop = 947558 + + * State 1 + < S^2 > = 1.058325506977090E-011 + E = -154.199655642280 + Variance = 0.309731754292888 + PT norm = 0.106379053467195 + PT2 = -5.790419668343825E-002 + rPT2 = -5.725625608869269E-002 + E+PT2 = -154.257559838963 +/- 1.045561230269468E-004 + E+rPT2 = -154.256911898368 +/- 1.033861533111292E-004 + + * State 2 + < S^2 > = 5.839158401681179E-012 + E = -154.082842313323 + Variance = 0.308002796765671 + PT norm = 0.108497594071972 + PT2 = -5.869490594073662E-002 + rPT2 = -5.801200440877708E-002 + E+PT2 = -154.141537219263 +/- 1.170394708792183E-004 + E+rPT2 = -154.140854317731 +/- 1.156777439510952E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.116813328957107 3.17865382724344 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116022619699809 3.15713752401514 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116057580637033 3.15808885994490 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.734253719646 + Vee = 148.625014507647 + Vecp = 0.000000000000000E+000 + T = 154.071011789679 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.967232417851 + Vee = 148.105925651994 + Vecp = 0.000000000000000E+000 + T = 153.939892672495 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0620 -154.26609879 + -0.0667 -154.26604865 + -0.0735 -154.26604743 + -0.0817 -154.26633444 + -0.0906 -154.26668786 + -0.1045 -154.26699012 + -0.1350 -154.26566965 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0661 -154.14982978 0.11626900 3.16384193 + -0.0714 -154.14916765 0.11688101 3.18049546 + -0.0760 -154.14937397 0.11667346 3.17484789 + -0.0823 -154.14878936 0.11754508 3.19856574 + -0.0909 -154.14868568 0.11800218 3.21100415 + -0.1058 -154.14796739 0.11902273 3.23877485 + -0.1345 -154.14745326 0.11821640 3.21683331 + =========== =================== =================== =================== + +* Number of unique beta determinants 3945934 +* Number of unique alpha determinants 3945934 + +.. >>>>> [ RES MEM : 51.806164 GB ] [ VIRT MEM : 61.869362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157599.639195 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 89552682 +* Number of threads for diagonalization 72 +* Memory(Gb) 117.0776729248464 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1996556423 0.000000 0.181E-02 -154.0828423138 0.000000 0.275E-02 + 2 -154.2074538769 0.000000 0.250E-03 -154.0943869650 0.000000 0.600E-03 + 3 -154.2076756943 0.000000 0.238E-04 -154.0948332945 0.000000 0.484E-04 + 4 -154.2077147829 0.000000 0.176E-05 -154.0949194688 0.000000 0.363E-05 + 5 -154.2077194535 0.000000 0.501E-06 -154.0949295427 0.000000 0.950E-06 + 6 -154.2077204755 0.000000 0.969E-07 -154.0949315747 0.000000 0.171E-06 + 7 -154.2077207809 0.000000 0.307E-07 -154.0949320684 0.000000 0.466E-07 + 8 -154.2077208511 0.000000 0.705E-08 -154.0949321917 0.000000 0.125E-07 + 9 -154.2077208656 0.000000 0.127E-08 -154.0949322256 0.000000 0.341E-08 + 10 -154.2077208687 0.000000 0.266E-09 -154.0949322354 0.000000 0.107E-08 + 11 -154.2077208695 0.000000 0.585E-10 -154.0949322383 0.000000 0.297E-09 + 12 -154.2077208696 0.000000 0.139E-10 -154.0949322391 0.000000 0.784E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 141.219719 GB ] [ VIRT MEM : 151.278069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 569299.821260 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 51.145294 GB ] [ VIRT MEM : 61.201878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 569308.877642 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2077208696445 +* S^2 of state 1 0.1033609466980400E-10 +* Energy of state 2 -154.0949322390678 +* S^2 of state 2 0.3077409512263368E-10 +* Saved determinants 89552682 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7454997 1.341382 + # Total weight 0.7454997 2.599047 + +.. >>>>> [ RES MEM : 50.007526 GB ] [ VIRT MEM : 52.962708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570686.854513 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 86607961 + +.. >>>>> [ RES MEM : 50.007526 GB ] [ VIRT MEM : 52.962708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570687.052362 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 86607961 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2077208696445 +* PT2 Energy denominator -154.0949322390678 + +.. >>>>> [ RES MEM : 79.928997 GB ] [ VIRT MEM : 82.982246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570777.434968 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16255399 + +.. >>>>> [ RES MEM : 79.928997 GB ] [ VIRT MEM : 82.982246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570777.470129 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16255399 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 16511444 +* Number of fragmented tasks 6580 +* Number of threads for PT2 72 +* Memory (Gb) 47.03638831052929 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2576351266 0.889E-03 0.2729815781 0.0095350880 2443.1806 + 4 -154.2582563620 0.870E-03 0.2757970424 0.0096769976 2869.4229 + 5 -154.2584816151 0.675E-03 0.2771140162 0.0097111958 3234.6925 + 6 -154.2581461020 0.559E-03 0.2758573531 0.0096270422 3651.6289 + 7 -154.2581690457 0.489E-03 0.2766895592 0.0096075179 3948.8065 + 8 -154.2583422388 0.457E-03 0.2772564561 0.0096530446 4316.5845 + 9 -154.2583394259 0.445E-03 0.2773822274 0.0096482548 4675.2896 + 10 -154.2582211298 0.439E-03 0.2772245790 0.0096125015 4754.8662 + 11 -154.2584395148 0.439E-03 0.2783989038 0.0096511576 4810.1630 + 12 -154.2584205937 0.386E-03 0.2781494992 0.0096530864 5085.5716 + 13 -154.2583387396 0.417E-03 0.2775482319 0.0096433812 5125.7975 + 14 -154.2583561222 0.386E-03 0.2776586389 0.0096448134 5313.6634 + 15 -154.2584612537 0.376E-03 0.2781702103 0.0096661765 5459.3946 + 17 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+========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.2606536941 0.0093017367 27381.9220 + 392 -154.1429366215 0.135E-03 0.2607186135 0.0093038975 27408.1746 + 393 -154.1429368840 0.134E-03 0.2607253042 0.0093038257 27424.8436 + 394 -154.1429338622 0.134E-03 0.2607122891 0.0093031541 27531.7527 + 398 -154.1429360034 0.133E-03 0.2607257523 0.0093034682 27616.0776 + 403 -154.1429481724 0.132E-03 0.2607937165 0.0093057740 27618.7871 + 404 -154.1429386427 0.132E-03 0.2607485156 0.0093037972 27651.7186 + 405 -154.1429445013 0.132E-03 0.2607774327 0.0093049512 27684.1807 + 406 -154.1429441250 0.132E-03 0.2607653417 0.0093051675 27689.0102 + 407 -154.1429419374 0.132E-03 0.2607495762 0.0093048994 27730.2726 + 409 -154.1429311524 0.131E-03 0.2607010721 0.0093026248 27795.9426 + 413 -154.1429338580 0.131E-03 0.2607054137 0.0093034302 27824.4387 + 416 -154.1429287969 0.131E-03 0.2606837317 0.0093023044 27847.9736 + 418 -154.1429228315 0.130E-03 0.2606438559 0.0093013447 27852.0687 + 420 -154.1429222758 0.129E-03 0.2606429288 0.0093011572 27930.2176 + 422 -154.1429141145 0.129E-03 0.2605963541 0.0092996649 28013.8147 + 423 -154.1429206163 0.129E-03 0.2606336771 0.0093008670 28033.3206 + 427 -154.1429290649 0.129E-03 0.2606870292 0.0093022400 28052.4246 + 430 -154.1429160543 0.128E-03 0.2606204546 0.0092997445 28089.5936 + 431 -154.1429059011 0.128E-03 0.2605638870 0.0092978704 28091.8451 + 432 -154.1429067807 0.128E-03 0.2605651440 0.0092981357 28193.5505 + 438 -154.1429126752 0.127E-03 0.2605847025 0.0092993644 28212.3870 + 439 -154.1429148752 0.127E-03 0.2605992198 0.0092997015 28273.1655 + 442 -154.1429308239 0.127E-03 0.2606876419 0.0093026257 28287.5024 + 445 -154.1429288676 0.126E-03 0.2606772708 0.0093023076 28361.7266 + 448 -154.1429340030 0.125E-03 0.2607124363 0.0093030504 28371.6707 + 450 -154.1429256644 0.125E-03 0.2606736689 0.0093012751 28406.5396 + 452 -154.1429382151 0.125E-03 0.2607445107 0.0093035653 28460.0206 + 454 -154.1429313136 0.125E-03 0.2606959465 0.0093025964 28468.5334 + 455 -154.1429286990 0.124E-03 0.2606843582 0.0093020147 28471.1548 + 456 -154.1429200536 0.124E-03 0.2606415988 0.0093003409 28499.4336 + 459 -154.1429153201 0.124E-03 0.2606131765 0.0092994870 28553.4246 + 462 -154.1429045441 0.123E-03 0.2605600955 0.0092973242 28583.6775 + 463 -154.1429060449 0.123E-03 0.2605671336 0.0092976456 28627.5605 + 467 -154.1429012793 0.122E-03 0.2605446531 0.0092965678 28692.3306 + 473 -154.1428800490 0.120E-03 0.2604123451 0.0092929677 28725.9719 + 474 -154.1428913892 0.120E-03 0.2604848911 0.0092947845 28757.8191 + 477 -154.1429052668 0.120E-03 0.2605668451 0.0092972616 28772.8096 + 479 -154.1429066733 0.120E-03 0.2605661544 0.0092977124 28794.3935 + 481 -154.1429213442 0.120E-03 0.2606409194 0.0093006072 28815.9326 + 482 -154.1429220843 0.120E-03 0.2606464888 0.0093006818 28887.4446 + 485 -154.1429272304 0.120E-03 0.2606590410 0.0093021758 28914.2811 + 487 -154.1429371188 0.120E-03 0.2607200241 0.0093037571 28944.1346 + 490 -154.1429372968 0.119E-03 0.2607190488 0.0093037943 29003.4253 + 491 -154.1429402380 0.119E-03 0.2607338812 0.0093043850 29011.8016 + 493 -154.1429335312 0.119E-03 0.2606926265 0.0093032135 29058.9659 + 494 -154.1429308315 0.118E-03 0.2606836581 0.0093025617 29060.7356 + 495 -154.1429319956 0.118E-03 0.2606880432 0.0093028319 29087.8974 + 496 -154.1429221363 0.118E-03 0.2606255170 0.0093011842 29113.7899 + 498 -154.1429183926 0.118E-03 0.2605975096 0.0093006822 29116.0161 + 501 -154.1429144285 0.117E-03 0.2605920822 0.0092994596 29145.5677 + 502 -154.1429129330 0.117E-03 0.2605820987 0.0092992262 29167.6656 + 504 -154.1429054048 0.117E-03 0.2605372938 0.0092978929 29227.0556 + 510 -154.1429192380 0.117E-03 0.2606107778 0.0093005926 29243.4666 + 513 -154.1429303820 0.117E-03 0.2606649993 0.0093028594 29307.0316 + 515 -154.1429160898 0.117E-03 0.2605833446 0.0093002925 29325.9148 + 518 -154.1429421984 0.117E-03 0.2607363167 0.0093048402 29446.8044 + 530 -154.1429157836 0.115E-03 0.2606143537 0.0092992654 29499.4297 + 533 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0.2603615750 0.0092917924 30051.6377 + 567 -154.1428836539 0.111E-03 0.2604152127 0.0092939884 30083.5387 + 570 -154.1428931884 0.110E-03 0.2604695660 0.0092956856 30150.3556 + 571 -154.1428877999 0.110E-03 0.2604399934 0.0092947133 30174.4492 + 576 -154.1428804728 0.110E-03 0.2604028737 0.0092932152 30196.6508 + 577 -154.1428792508 0.109E-03 0.2603999775 0.0092929021 30292.0973 + 584 -154.1428696117 0.109E-03 0.2603391793 0.0092914527 30312.5745 + 585 -154.1428648065 0.109E-03 0.2603162356 0.0092904572 30387.3896 + 587 -154.1428644218 0.108E-03 0.2603116823 0.0092904796 30400.7297 + 591 -154.1428583161 0.108E-03 0.2602907147 0.0092890310 30418.8237 + 593 -154.1428546416 0.108E-03 0.2602715338 0.0092883030 30430.9148 + 594 -154.1428542424 0.107E-03 0.2602685132 0.0092882672 30461.4050 + 595 -154.1428563505 0.107E-03 0.2602800814 0.0092886466 30494.5625 + 599 -154.1428594393 0.107E-03 0.2603036941 0.0092891481 30497.3026 + 601 -154.1428600437 0.107E-03 0.2603052962 0.0092893027 30596.4541 + 607 -154.1428663182 0.106E-03 0.2603414596 0.0092903775 30617.2266 + 608 -154.1428661224 0.106E-03 0.2603501268 0.0092900878 30640.9757 + 611 -154.1428714632 0.106E-03 0.2603950240 0.0092906580 30643.3617 + 612 -154.1428724401 0.106E-03 0.2603957520 0.0092909525 30724.8547 + 614 -154.1428788168 0.105E-03 0.2604204844 0.0092924899 30732.9040 + 616 -154.1428762169 0.105E-03 0.2603989875 0.0092922644 30836.8456 + 624 -154.1428669053 0.105E-03 0.2603616459 0.0092901134 30838.2753 + 625 -154.1428608803 0.105E-03 0.2603280775 0.0092890056 30843.0019 + 626 -154.1428611788 0.104E-03 0.2603327871 0.0092889737 30896.4172 + 632 -154.1428615396 0.104E-03 0.2603441363 0.0092888244 30939.9949 + 637 -154.1428544904 0.103E-03 0.2603015837 0.0092875915 30949.3645 + 638 -154.1428584471 0.103E-03 0.2603234040 0.0092883341 30963.1269 + 639 -154.1428582006 0.103E-03 0.2603254580 0.0092881599 30997.1879 + 640 -154.1428525768 0.103E-03 0.2602927086 0.0092871604 31030.3956 + 642 -154.1428518081 0.103E-03 0.2602863952 0.0092870960 31043.0646 + 643 -154.1428473355 0.103E-03 0.2602602886 0.0092862943 31051.8708 + 645 -154.1428432799 0.103E-03 0.2602357998 0.0092855472 31063.1536 + 646 -154.1428363029 0.103E-03 0.2601938487 0.0092843501 31094.0563 + 648 -154.1428428016 0.103E-03 0.2602308431 0.0092855537 31097.6226 + 651 -154.1428494758 0.102E-03 0.2602628099 0.0092869911 31100.5923 + 656 -154.1428560429 0.101E-03 0.2603049189 0.0092881201 31129.0173 + 657 -154.1428560597 0.101E-03 0.2603064544 0.0092880810 31221.5438 + 661 -154.1428541286 0.100E-03 0.2602868728 0.0092880009 31224.0487 + 664 -154.1428539945 0.100E-03 0.2602870339 0.0092879274 31252.1312 + 666 -154.1428530225 0.998E-04 0.2602857631 0.0092875928 31315.0746 + 670 -154.1428551204 0.994E-04 0.2602997705 0.0092879800 31348.9020 + 672 -154.1428650756 0.993E-04 0.2603640627 0.0092895499 31350.2154 + 675 -154.1428492257 0.993E-04 0.2602732035 0.0092866591 31393.1277 + 679 -154.1428414457 0.988E-04 0.2602365393 0.0092849894 31413.0089 + 682 -154.1428403372 0.985E-04 0.2602314711 0.0092847526 31492.3590 + 689 -154.1428451662 0.980E-04 0.2602621675 0.0092855062 31563.0736 + 694 -154.1428491179 0.974E-04 0.2602948088 0.0092860068 31603.9867 + 700 -154.1428572887 0.973E-04 0.2603271934 0.0092878145 31650.1716 + 707 -154.1428448182 0.967E-04 0.2602781541 0.0092848834 31677.3657 + 709 -154.1428368266 0.966E-04 0.2602365626 0.0092833243 31702.9246 + 711 -154.1428335955 0.964E-04 0.2602212525 0.0092826332 31763.5089 + 717 -154.1428446228 0.968E-04 0.2602840235 0.0092845910 31787.2382 + 718 -154.1428450014 0.967E-04 0.2602872838 0.0092846392 31823.8393 + 720 -154.1428393193 0.965E-04 0.2602524260 0.0092836841 31844.0366 + 725 -154.1428498238 0.964E-04 0.2603088366 0.0092856395 31851.7407 + 730 -154.1428404597 0.959E-04 0.2602584460 0.0092838788 31872.4262 + 734 -154.1428264803 0.957E-04 0.2601784596 0.0092813485 31898.7867 + 735 -154.1428257351 0.956E-04 0.2601786962 0.0092810825 32085.4719 + 740 -154.1428325144 0.954E-04 0.2602266577 0.0092820469 32086.4919 +========== ================= =========== =============== =============== ================= + n_d = 126646617 + Using pt2-matching weight in selection + # PT2 weight 0.7454997 1.341382 + # Total weight 0.7454997 2.599047 + +.. >>>>> [ RES MEM : 68.214615 GB ] [ VIRT MEM : 71.206730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 618143.070474 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 86607961 + +.. >>>>> [ RES MEM : 68.214615 GB ] [ VIRT MEM : 71.206730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 618143.250024 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 86607961 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9688015 1.032203 + # Total weight 0.9688015 1.999986 +* Correlation ratio 0.9153934750187986 + +Summary at N_det = 89552682 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20772087 -154.09493224 +# Excit. (au) 0.00000000 0.11278863 +# Excit. (eV) 0.00000000 3.06913616 +# PT2 -0.05101391 0.00009892 -0.04790077 0.00009518 +# rPT2 -0.05052211 0.00009797 -0.04746025 0.00009430 +# +# E+PT2 -154.25873477 0.00009892 -154.14283301 0.00009518 +# E+rPT2 -154.25824298 0.00009797 -154.14239249 0.00009430 +# Excit. (au) 0.00000000 0.00013989 0.11590177 0.00013727 +# Excit. (eV) 0.00000000 0.00380673 3.15384898 0.00373540 +# ============ ============================= ============================= + + N_det = 89552682 + N_states = 2 + N_sop = 2329736 + + * State 1 + < S^2 > = 1.033609466980400E-011 + E = -154.207720869645 + Variance = 0.279335291639205 + PT norm = 9.866220538799597E-002 + PT2 = -5.101390526198622E-002 + rPT2 = -5.052211137081287E-002 + E+PT2 = -154.258734774906 +/- 9.892038494392661E-005 + E+rPT2 = -154.258242981015 +/- 9.796675395296246E-005 + + * State 2 + < S^2 > = 3.077409512263368E-011 + E = -154.094932239068 + Variance = 0.260238882338170 + PT norm = 9.634227550018928E-002 + PT2 = -4.790076795227560E-002 + rPT2 = -4.746024978982352E-002 + E+PT2 = -154.142833007020 +/- 9.517715497827553E-005 + E+rPT2 = -154.142392488858 +/- 9.430186075626599E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112788630576688 3.06913616325221 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.115901767886398 3.15384897738560 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.115850492157676 3.15245369319327 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.736081248366 + Vee = 148.603725113182 + Vecp = 0.000000000000000E+000 + T = 154.086063485499 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.985112913625 + Vee = 148.085561507330 + Vecp = 0.000000000000000E+000 + T = 153.966047387187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0573 -154.26822927 + -0.0620 -154.26748201 + -0.0667 -154.26702938 + -0.0735 -154.26669293 + -0.0817 -154.26667582 + -0.0906 -154.26683812 + -0.1045 -154.26702986 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0580 -154.14931096 0.11891831 3.23593332 + -0.0661 -154.14949841 0.11798359 3.21049839 + -0.0714 -154.14929470 0.11773468 3.20372516 + -0.0760 -154.14936808 0.11732485 3.19257295 + -0.0823 -154.14906551 0.11761031 3.20034078 + -0.0909 -154.14894112 0.11789701 3.20814217 + -0.1058 -154.14837727 0.11865258 3.22870253 + =========== =================== =================== =================== + +* Number of unique beta determinants 7421723 +* Number of unique alpha determinants 7421723 diff --git a/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.scf.out new file mode 100644 index 0000000..09ea112 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.scf.out @@ -0,0 +1,381 @@ +Date: 23/01/2021 11:34:18 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.58:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001120 s ] [ CPU TIME: 0.057225 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003143 s ] [ CPU TIME: 0.058021 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004867 s ] [ CPU TIME: 0.058759 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007693 s ] [ CPU TIME: 0.059659 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.008161 s ] [ CPU TIME: 0.059995 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045294 s ] [ CPU TIME: 1.374627 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055891 s ] [ CPU TIME: 1.934230 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060871 s ] [ CPU TIME: 2.197868 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120617 s ] [ CPU TIME: 5.702962 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125652 s ] [ CPU TIME: 5.993236 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128557 s ] [ CPU TIME: 6.163959 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132021 s ] [ CPU TIME: 6.367276 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 7.065113 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162986 s ] [ CPU TIME: 8.187826 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169561 s ] [ CPU TIME: 8.582759 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189328 s ] [ CPU TIME: 9.785235 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190798 s ] [ CPU TIME: 9.875417 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260803 s ] [ CPU TIME: 14.210764 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261431 s ] [ CPU TIME: 14.251884 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.262055 s ] [ CPU TIME: 14.292061 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264682 s ] [ CPU TIME: 14.460189 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267321 s ] [ CPU TIME: 14.630917 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268114 s ] [ CPU TIME: 14.682248 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 418.965961000000 s + wall time : 7.20033693313599 s ( x 58.1869938713446 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.302547 GB ] [ VIRT MEM : 5.527912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.614664 s ] [ CPU TIME: 443.812889 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.624122 s ] [ CPU TIME: 444.454515 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.624499 s ] [ CPU TIME: 444.481332 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.775988 s ] [ CPU TIME: 453.994910 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.776264 s ] [ CPU TIME: 454.016215 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317219 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.901145 s ] [ CPU TIME: 462.858879 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317257 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.912971 s ] [ CPU TIME: 463.695448 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.914885 s ] [ CPU TIME: 463.831622 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.915511 s ] [ CPU TIME: 463.876197 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.916100 s ] [ CPU TIME: 463.917586 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.659786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.916457 s ] [ CPU TIME: 463.943165 s ] <<<<< .. + + Energy of the guess = -141.045644088832 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1 + 2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2 + 3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3 + 4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4 + 5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5 + 6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6 + 7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7 + 8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8 + 9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0 + 10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1 + 11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0 + 12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1 + 13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0 + 14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1 + 15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0 + 16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1 + 17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.321911 GB ] [ VIRT MEM : 5.661972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.043565 s ] [ CPU TIME: 806.003966 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2517616048 + 2 -11.2512958113 + 3 -11.2501811548 + 4 -11.2497082742 + 5 -1.1623566938 + 6 -0.9150123946 + 7 -0.8301973482 + 8 -0.7046222151 + 9 -0.6988404596 + 10 -0.5556858373 + 11 -0.5397681188 + 12 -0.4751760979 + 13 -0.4604956018 + 14 -0.2753650587 + 15 0.0379595604 + 16 0.0428217525 + 17 0.0443904314 + 18 0.0578117685 + 19 0.0635097145 + 20 0.1196945509 + 21 0.1238139243 + 22 0.1299890880 + 23 0.1348498304 + 24 0.1440917156 + 25 0.1462946436 + 26 0.1522540367 + 27 0.1602167901 + 28 0.1672457066 + 29 0.1695921361 + 30 0.1731781326 + 31 0.1785063173 + 32 0.1919782678 + 33 0.2499100085 + 34 0.2661103865 + 35 0.2750458107 + 36 0.2966711854 + 37 0.3223452772 + 38 0.3339967472 + 39 0.3598246014 + 40 0.3681739219 + 41 0.3895890328 + 42 0.4135661404 + 43 0.4229582487 + 44 0.4309467099 + 45 0.4324733916 + 46 0.4530584153 + 47 0.4629596241 + 48 0.4750365764 + 49 0.4898170746 + 50 0.5210638705 + 51 0.5296294719 + 52 0.5326844374 + 53 0.5780456236 + 54 0.5782143483 + 55 0.6087038681 + 56 0.6177294694 + 57 0.6339912427 + 58 0.6378301536 + 59 0.6391481597 + 60 0.6454235130 + 61 0.6953197097 + 62 0.6978210455 + 63 0.7038611930 + 64 0.7090081492 + 65 0.7299397531 + 66 0.7661248535 + 67 0.7746602548 + 68 0.8374031701 + 69 0.8376641676 + 70 0.8473995627 + 71 0.8489906011 + 72 0.8799523550 + 73 0.9105774387 + 74 0.9700767813 + 75 1.0028334750 + 76 1.0507804735 + 77 1.0665636456 + 78 1.0754822598 + 79 1.1179175443 + 80 1.1562710934 + 81 1.1635317789 + 82 1.1875327880 + 83 1.2874686711 + 84 1.2974161565 + 85 1.3616933648 + 86 1.3849797061 + 87 1.4436233101 + 88 1.4966299963 + 89 1.5099642542 + 90 1.5179360843 + 91 1.5888739473 + 92 1.6087075311 + 93 1.6270994626 + 94 1.6615059300 + 95 1.6776883169 + 96 1.7182314176 + 97 1.7436995780 + 98 1.7692980612 + 99 1.7935722358 + 100 1.8347736098 + 101 1.8470979535 + 102 1.8630038028 + 103 1.9225051076 + 104 1.9313617674 + 105 1.9657546851 + 106 2.0421430404 + 107 2.1193660718 + 108 2.1427206072 + 109 2.1871176759 + 110 2.2072209428 + 111 2.2539551419 + 112 2.2673526669 + 113 2.2776301813 + 114 2.3483219199 + 115 2.3837054181 + 116 2.4897014055 + 117 2.6388033137 + 118 2.7124380694 + 119 2.7290349249 + 120 2.7407340151 + 121 2.7596361739 + 122 2.7736921537 + 123 2.8975440757 + 124 3.0151793374 + 125 3.4607506928 + 126 3.5995705152 + 127 3.6574480376 + 128 4.4414139535 +======== ================ + + +.. >>>>> [ RES MEM : 0.322250 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.050048 s ] [ CPU TIME: 806.450533 s ] <<<<< .. + +* SCF energy -153.6611009593803 + +.. >>>>> [ RES MEM : 0.322353 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.231347 s ] [ CPU TIME: 818.071552 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.cis.out new file mode 100644 index 0000000..0180eaa --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.cis.out @@ -0,0 +1,360 @@ +Date: 26/01/2021 06:52:00 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.97:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034890 s ] [ CPU TIME: 0.030846 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056590 s ] [ CPU TIME: 0.031419 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077945 s ] [ CPU TIME: 0.647662 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081278 s ] [ CPU TIME: 0.827427 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081798 s ] [ CPU TIME: 0.856343 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084718 s ] [ CPU TIME: 1.014347 s ] <<<<< .. + +* mo_num 128 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135056 s ] [ CPU TIME: 3.042628 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135711 s ] [ CPU TIME: 3.085893 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144635 s ] [ CPU TIME: 3.637202 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146359 s ] [ CPU TIME: 3.751256 s ] <<<<< .. + + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175354 s ] [ CPU TIME: 5.701929 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025467 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226132 s ] [ CPU TIME: 9.179056 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025509 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.266510 s ] [ CPU TIME: 11.989960 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025517 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270942 s ] [ CPU TIME: 12.261028 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025566 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275597 s ] [ CPU TIME: 12.547325 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.284901 s ] [ CPU TIME: 13.189158 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285494 s ] [ CPU TIME: 13.231157 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027241 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.454627 s ] [ CPU TIME: 23.599168 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.457705 s ] [ CPU TIME: 23.802811 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.460243 s ] [ CPU TIME: 23.970087 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.462596 s ] [ CPU TIME: 24.125723 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 445.790691000000 s + wall time : 7.54501700401306 s ( x 59.0841201236381 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.261959 GB ] [ VIRT MEM : 5.413143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.832750 s ] [ CPU TIME: 459.103834 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 6.617647 % in 9.81398892402649 s 640.742980957031 MB + 83.08823 % in 14.0099949836731 s 646.768486022949 MB + Molecular integrals provided: + Size of MO map 646.768486022949 MB + Number of MO integrals: 34084896 + cpu time : 977.472644000000 s + wall time : 16.6487960815430 s ( x 58.7113109688235 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.813175 s ] [ CPU TIME: 1513.994291 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.849611 s ] [ CPU TIME: 1514.154957 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.887963 s ] [ CPU TIME: 1516.638246 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.888853 s ] [ CPU TIME: 1516.698557 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.904721 s ] [ CPU TIME: 1517.762524 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.923040 s ] [ CPU TIME: 1518.987514 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.930707 s ] [ CPU TIME: 1519.507239 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.932032 s ] [ CPU TIME: 1519.596385 s ] <<<<< .. + + + !!!!!!!! WARNING !!!!!!!!! + Within the 1 determinants selected + and the 4 states requested + We did not find any state with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.933053 s ] [ CPU TIME: 1519.665498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.933344 s ] [ CPU TIME: 1519.685486 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 + +.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.933625 s ] [ CPU TIME: 1519.705209 s ] <<<<< .. + +* Energy of state 1 -153.6585868723918 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.934499 s ] [ CPU TIME: 1519.764446 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.313271 GB ] [ VIRT MEM : 8.664608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.977249 s ] [ CPU TIME: 1522.672118 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.313515 GB ] [ VIRT MEM : 8.669094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.978652 s ] [ CPU TIME: 1522.770093 s ] <<<<< .. + +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.992159 s ] [ CPU TIME: 1523.710151 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.993297 s ] [ CPU TIME: 1523.788250 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.319893 GB ] [ VIRT MEM : 8.677498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.994452 s ] [ CPU TIME: 1523.862316 s ] <<<<< .. + +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.321079 GB ] [ VIRT MEM : 8.680496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.002500 s ] [ CPU TIME: 1524.374124 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 1141 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.012668 s ] [ CPU TIME: 1525.076298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.012945 s ] [ CPU TIME: 1525.096382 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6585873675 0.000000 0.225E-02 -153.5787466861 1.000037 0.193E+02 + 2 -153.6609695586 0.000000 0.165E-03 -153.6267699758 1.997383 0.342E-01 + 3 -153.6611679688 0.000000 0.411E-04 -153.6444971350 1.999761 0.110E-02 + 4 -153.6612195834 0.000000 0.118E-04 -153.6456747812 1.999971 0.147E-03 + 5 -153.6612345501 0.000000 0.340E-05 -153.6458398433 1.999989 0.305E-04 + 6 -153.6612394526 0.000000 0.950E-06 -153.6458754579 1.999997 0.945E-05 + 7 -153.6612406678 0.000000 0.211E-06 -153.6458881744 1.999999 0.241E-05 + 8 -153.6612408947 0.000000 0.311E-07 -153.6458910094 2.000000 0.703E-06 + 9 -153.6612409331 0.000000 0.842E-08 -153.6458920963 2.000000 0.234E-06 + 10 -153.6612409417 0.000000 0.167E-08 -153.6458924402 2.000000 0.913E-07 + 11 -153.6612409432 0.000000 0.352E-09 -153.6458925553 2.000000 0.184E-07 + 12 -153.6612409437 0.000000 0.791E-10 -153.6458925760 2.000000 0.529E-08 + 13 -153.6612409438 0.000000 0.227E-10 -153.6458925831 2.000000 0.114E-08 + 14 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09 + 1 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09 + 2 -153.6612409438 0.000000 0.197E-11 -153.6458925850 2.000000 0.113E-09 + 3 -153.6612409438 0.000000 0.102E-11 -153.6458925852 2.000000 0.408E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.443401 s ] [ CPU TIME: 1605.934791 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.443785 s ] [ CPU TIME: 1605.964378 s ] <<<<< .. + +* Energy of state 1 -153.6612409438166 +* S^2 of state 1 0.2196678196687656E-11 +* Energy of state 2 -153.6458925851938 +* S^2 of state 2 2.000000005048039 + N_det = 2281 + ****************************** + Energies of the states: + 1 -153.661240943817 + 2 -153.645892585194 + ****************************** + Excitation energies + 2 1.534835862275941E-002 +* Saved determinants 2281 +Wall time: 0:00:29 + diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fci.out new file mode 100644 index 0000000..5b62069 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fci.out @@ -0,0 +1,3654 @@ +Date: 25/01/2021 10:24:03 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.97:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001646 s ] [ CPU TIME: 0.248062 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002984 s ] [ CPU TIME: 0.305892 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006451 s ] [ CPU TIME: 0.456397 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007641 s ] [ CPU TIME: 0.508036 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023535 s ] [ CPU TIME: 1.198080 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026452 s ] [ CPU TIME: 1.325236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020199 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030704 s ] [ CPU TIME: 1.492251 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020248 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034695 s ] [ CPU TIME: 1.651883 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020458 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038132 s ] [ CPU TIME: 1.801378 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020458 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039067 s ] [ CPU TIME: 1.842734 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021938 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221488 s ] [ CPU TIME: 11.252405 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.282211 s ] [ CPU TIME: 15.276274 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285573 s ] [ CPU TIME: 15.503133 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288153 s ] [ CPU TIME: 15.677428 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 449.337899000000 s + wall time : 7.64205598831177 s ( x 58.7980380786591 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.260860 GB ] [ VIRT MEM : 5.414680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.715892 s ] [ CPU TIME: 451.685973 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 11.76471 % in 4.13739991188049 s 102.849380493164 MB + 66.17647 % in 7.49339199066162 s 355.772869110107 MB + Molecular integrals provided: + Size of MO map 352.713100433350 MB + Number of MO integrals: 18437883 + cpu time : 610.534382000000 s + wall time : 10.7571599483490 s ( x 56.7560940742268 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128548 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.440472 s ] [ CPU TIME: 1061.856700 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128548 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.442082 s ] [ CPU TIME: 1061.967852 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129810 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.457079 s ] [ CPU TIME: 1062.738054 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129810 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.457686 s ] [ CPU TIME: 1062.780588 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132832 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.492720 s ] [ CPU TIME: 1064.650920 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.132904 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.514203 s ] [ CPU TIME: 1066.102827 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132904 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.514845 s ] [ CPU TIME: 1066.147752 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133152 GB ] [ VIRT MEM : 6.341976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.516327 s ] [ CPU TIME: 1066.244598 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.519119 s ] [ CPU TIME: 1066.434729 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.519730 s ] [ CPU TIME: 1066.477365 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.520944 s ] [ CPU TIME: 1066.561425 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.521543 s ] [ CPU TIME: 1066.603081 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.149101 GB ] [ VIRT MEM : 6.370060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.529064 s ] [ CPU TIME: 1067.103652 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.149101 GB ] [ VIRT MEM : 6.370060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.530550 s ] [ CPU TIME: 1067.206409 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.546198 s ] [ CPU TIME: 1068.251386 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.546868 s ] [ CPU TIME: 1068.296899 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.553468 s ] [ CPU TIME: 1068.738426 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.554919 s ] [ CPU TIME: 1068.836647 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.452919 s ] [ CPU TIME: 1177.727003 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.453580 s ] [ CPU TIME: 1177.767693 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.454721 s ] [ CPU TIME: 1177.837393 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.455572 s ] [ CPU TIME: 1177.889851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.455848 s ] [ CPU TIME: 1177.907228 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.456534 s ] [ CPU TIME: 1177.949427 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062260 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.465783 s ] [ CPU TIME: 1178.531598 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062260 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.466394 s ] [ CPU TIME: 1178.570658 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.062458 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.467715 s ] [ CPU TIME: 1178.652874 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062458 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.468764 s ] [ CPU TIME: 1178.722263 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.469833 s ] [ CPU TIME: 1178.792935 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.470765 s ] [ CPU TIME: 1178.855139 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.471690 s ] [ CPU TIME: 1178.916789 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.472271 s ] [ CPU TIME: 1178.954836 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.472554 s ] [ CPU TIME: 1178.974539 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6611009594 0.000000 0.315E-23 -153.6439965577 2.000000 0.995E-11 + 2 -153.6611009594 0.000000 0.548E-22 -153.6439965577 2.000000 0.110E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.065266 GB ] [ VIRT MEM : 8.369503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.566745 s ] [ CPU TIME: 1185.444106 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.065266 GB ] [ VIRT MEM : 8.369503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.567861 s ] [ CPU TIME: 1185.521686 s ] <<<<< .. + +* Energy of state 1 -153.6611009593796 +* S^2 of state 1 0.3577080147422341E-25 +* Energy of state 2 -153.6439965577465 +* S^2 of state 2 2.000000023159966 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.671102 s ] [ CPU TIME: 1191.020516 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.583835 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.671953 s ] [ CPU TIME: 1191.080739 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.673992 s ] [ CPU TIME: 1191.225068 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.674663 s ] [ CPU TIME: 1191.272420 s ] <<<<< .. + +* Number of generators 361 + +.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.674935 s ] [ CPU TIME: 1191.292206 s ] <<<<< .. + +* Number of selectors 361 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6611009593796 +* PT2 Energy denominator -153.6439965577465 + +.. >>>>> [ RES MEM : 3.070175 GB ] [ VIRT MEM : 8.380405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.684517 s ] [ CPU TIME: 1191.967887 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.070175 GB ] [ VIRT MEM : 8.380405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.684797 s ] [ CPU TIME: 1191.988387 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4256967928260565E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.072598 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.755433 s ] [ CPU TIME: 1196.090501 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.072849 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.134445 s ] [ CPU TIME: 1206.610046 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 3.072849 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.134726 s ] [ CPU TIME: 1206.630759 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 360 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258742630481720E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1073680059 0.150 1.3925800700 0.1933610322 1.7882 + 359 -154.2041036797 0.00 1.5770903667 0.2420719489 2.4002 +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.583835 + +.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.558406 s ] [ CPU TIME: 1375.847414 s ] <<<<< .. + +* Number of generators 361 + +.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.558694 s ] [ CPU TIME: 1375.868835 s ] <<<<< .. + +* Number of selectors 361 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.157670 0.8638042 + # Total weight 1.157670 2.231928 +* Correlation ratio -0.9372150916161657E-12 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66110096 -153.64399656 +# Excit. (au) 0.00000000 0.01710440 +# Excit. (eV) 0.00000000 0.46543466 +# PT2 -0.64907205 ************** -0.56010712 0.00000000 +# rPT2 -0.48521130 ************** -0.45094579 0.00000000 +# +# E+PT2 -154.31017301 ************** -154.20410368 0.00000000 +# E+rPT2 -154.14631226 ************** -154.09494235 0.00000000 +# Excit. (au) 0.00000000 ************** 0.10606933 ************** +# Excit. (eV) 0.00000000 ************** 2.88629463 ************** +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 3.577080147422341E-026 + E = -153.661100959380 + Variance = 1.63952189673537 + PT norm = 0.581128294424747 + PT2 = -0.649072051023378 + rPT2 = -0.485211297763791 + E+PT2 = -154.310173010403 +/- 3.402823466385289E+038 + E+rPT2 = -154.146312257143 +/- 2.543767502517867E+038 + + * State 2 + < S^2 > = 2.00000002315997 + E = -153.643996557747 + Variance = 1.57709036668423 + PT norm = 0.492008078099525 + PT2 = -0.560107122002494 + rPT2 = -0.450945794639100 + E+PT2 = -154.204103679749 +/- 0.000000000000000E+000 + E+rPT2 = -154.094942352386 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.710440163304838E-002 0.465434657149116 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.106069330653932 2.88629462790220 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.136990475773473E-002 1.39784685378893 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.561972 s ] [ CPU TIME: 1376.096768 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.233425631925 + Vee = 149.258739388106 + Vecp = 0.000000000000000E+000 + T = 153.475013504398 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.007143964231 + Vee = 148.982054331677 + Vecp = 0.000000000000000E+000 + T = 153.542521294768 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.584118 s ] [ CPU TIME: 1377.622631 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.587145 s ] [ CPU TIME: 1377.824443 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.589945 s ] [ CPU TIME: 1378.015381 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.606920 s ] [ CPU TIME: 1379.174430 s ] <<<<< .. + +* Number of unique alpha determinants 1755 +* Number of unique beta determinants 1755 + +.. >>>>> [ RES MEM : 3.129734 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.667661 s ] [ CPU TIME: 1383.468859 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5510 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1261650025844574E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6611060350 0.000006 0.111E+00 -153.6440418940 1.999992 0.552E-01 + 2 -153.7621843976 0.000144 0.422E-02 -153.7132471225 2.000001 0.137E-01 + 3 -153.7664010132 0.000016 0.300E-03 -153.7177706331 1.999998 0.421E-03 + 4 -153.7666950930 0.000004 0.271E-04 -153.7181247262 1.999998 0.282E-04 + 5 -153.7667203667 0.000001 0.570E-05 -153.7181440335 2.000000 0.918E-06 + 6 -153.7667250392 0.000000 0.706E-06 -153.7181450090 2.000000 0.536E-07 + 7 -153.7667256757 0.000000 0.262E-07 -153.7181450650 2.000000 0.242E-08 + 8 -153.7667257046 0.000000 0.677E-09 -153.7181450680 2.000000 0.841E-10 + 9 -153.7667257053 0.000000 0.282E-10 -153.7181450681 2.000000 0.385E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.139248 GB ] [ VIRT MEM : 8.448818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.023317 s ] [ CPU TIME: 1408.977775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.139248 GB ] [ VIRT MEM : 8.448818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.023653 s ] [ CPU TIME: 1409.003458 s ] <<<<< .. + +* Energy of state 1 -153.7667257053261 +* S^2 of state 1 0.6758319520710853E-10 +* Energy of state 2 -153.7181450680507 +* S^2 of state 2 2.000000056076804 +* Saved determinants 5510 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.157670 0.8638042 + # Total weight 1.157670 1.965863 + +.. >>>>> [ RES MEM : 3.139324 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.235884 s ] [ CPU TIME: 1419.668750 s ] <<<<< .. + +* Number of generators 3907 + +.. >>>>> [ RES MEM : 3.139324 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.236175 s ] [ CPU TIME: 1419.690598 s ] <<<<< .. + +* Number of selectors 3907 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7667257053261 +* PT2 Energy denominator -153.7181450680507 + +.. >>>>> [ RES MEM : 3.140076 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.250467 s ] [ CPU TIME: 1420.712680 s ] <<<<< .. + +* Number of generators 1312 + +.. >>>>> [ RES MEM : 3.140076 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.250746 s ] [ CPU TIME: 1420.733446 s ] <<<<< .. + +* Number of selectors 1312 +* Number of comb teeth 35 +* pt2_n_tasks_max 1 +* Number of tasks 1312 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7795944899320602E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2502142476 0.434E-03 1.4503682602 0.1889397658 14.5786 + 552 -154.2501885476 0.00 1.4499884965 0.1889440486 14.6622 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.219589 GB ] [ VIRT MEM : 8.516766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.948000 s ] [ CPU TIME: 2461.456259 s ] <<<<< .. + +* Number of generators 2600 + +.. >>>>> [ RES MEM : 3.219589 GB ] [ VIRT MEM : 8.516766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.948302 s ] [ CPU TIME: 2461.477889 s ] <<<<< .. + +* Number of selectors 2600 +* Number of comb teeth 39 +* pt2_n_tasks_max 1 +* Number of tasks 2600 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7802323997020721E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1762538704 0.704E-03 1.4379501564 0.1681096057 5.3372 +========== ================= =========== =============== =============== ================= + n_d = 7792 + Using pt2-matching weight in selection + # PT2 weight 1.157670 0.8638042 + # Total weight 1.157670 1.965863 + +.. >>>>> [ RES MEM : 3.219978 GB ] [ VIRT MEM : 8.512928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.978958 s ] [ CPU TIME: 2885.792663 s ] <<<<< .. + +* Number of generators 3907 + +.. >>>>> [ RES MEM : 3.219978 GB ] [ VIRT MEM : 8.512928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.979348 s ] [ CPU TIME: 2885.820447 s ] <<<<< .. + +* Number of selectors 3907 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.244891 0.8032833 + # Total weight 1.244891 1.828128 +* Correlation ratio 0.2061948846371664 + +Summary at N_det = 5510 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76672571 -153.71814507 +# Excit. (au) 0.00000000 0.04858064 +# Excit. (eV) 0.00000000 1.32194699 +# PT2 -0.48346284 0.00000000 -0.45805453 0.00005500 +# rPT2 -0.40663212 0.00000000 -0.39212695 0.00004709 +# +# E+PT2 -154.25018855 0.00000000 -154.17619959 0.00005500 +# E+rPT2 -154.17335783 0.00000000 -154.11027202 0.00004709 +# Excit. (au) 0.00000000 0.00000000 0.07398895 0.00005500 +# Excit. (eV) 0.00000000 0.00000000 2.01334274 0.00149675 +# ============ ============================= ============================= + + N_det = 5510 + N_states = 2 + N_sop = 1748 + + * State 1 + < S^2 > = 6.758319520710853E-011 + E = -153.766725705326 + Variance = 1.44998849653941 + PT norm = 0.434676947362819 + PT2 = -0.483462842304565 + rPT2 = -0.406632122753458 + E+PT2 = -154.250188547631 +/- 0.000000000000000E+000 + E+rPT2 = -154.173357828080 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000005607680 + E = -153.718145068051 + Variance = 1.43709264278366 + PT norm = 0.410034330277168 + PT2 = -0.458054526883847 + rPT2 = -0.392126947798750 + E+PT2 = -154.176199594935 +/- 5.500437761353926E-005 + E+rPT2 = -154.110272015849 +/- 4.708762263719846E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.858063727539275E-002 1.32194698998822 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.398895269611050E-002 2.01334273888884 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.308581223009924E-002 1.71665305903231 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.414437952288 + Vee = 149.156558455166 + Vecp = 0.000000000000000E+000 + T = 153.652582011755 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.950454403239 + Vee = 148.794249992550 + Vecp = 0.000000000000000E+000 + T = 153.599487562598 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4852 -154.31331346 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4509 -154.21247011 0.10084335 2.74408829 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3153 +* Number of unique beta determinants 3153 + +.. >>>>> [ RES MEM : 3.221752 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.104829 s ] [ CPU TIME: 2894.636726 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13314 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2709610015153885E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7667274916 0.000002 0.403E-01 -153.7181454077 2.000000 0.203E-01 + 2 -153.8418930158 0.000008 0.255E-02 -153.7587405989 2.000001 0.220E-02 + 3 -153.8430057198 0.000001 0.151E-03 -153.7594633541 2.000000 0.115E-03 + 4 -153.8431101697 0.000001 0.762E-05 -153.7595828093 2.000000 0.118E-04 + 5 -153.8431183232 0.000000 0.751E-06 -153.7595942909 2.000000 0.432E-06 + 6 -153.8431193369 0.000000 0.717E-07 -153.7595949172 2.000000 0.262E-07 + 7 -153.8431194380 0.000000 0.535E-08 -153.7595949505 2.000000 0.221E-08 + 8 -153.8431194448 0.000000 0.279E-09 -153.7595949532 2.000000 0.140E-09 + 9 -153.8431194452 0.000000 0.152E-10 -153.7595949533 2.000000 0.689E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.237843 GB ] [ VIRT MEM : 8.528763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.715835 s ] [ CPU TIME: 2938.518798 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.233994 GB ] [ VIRT MEM : 8.522800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.716798 s ] [ CPU TIME: 2938.588807 s ] <<<<< .. + +* Energy of state 1 -153.8431194451517 +* S^2 of state 1 0.1673142578893113E-10 +* Energy of state 2 -153.7595949533395 +* S^2 of state 2 2.000000035237941 +* Saved determinants 13314 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.244891 0.8032833 + # Total weight 1.244891 1.765408 + +.. >>>>> [ RES MEM : 3.227802 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.231216 s ] [ CPU TIME: 2965.567635 s ] <<<<< .. + +* Number of generators 11677 + +.. >>>>> [ RES MEM : 3.227802 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.231537 s ] [ CPU TIME: 2965.591326 s ] <<<<< .. + +* Number of selectors 11677 +* Number of comb teeth 83 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8431194451517 +* PT2 Energy denominator -153.7595949533395 + +.. >>>>> [ RES MEM : 3.232262 GB ] [ VIRT MEM : 8.519939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.245830 s ] [ CPU TIME: 2966.615998 s ] <<<<< .. + +* Number of generators 4687 + +.. >>>>> [ RES MEM : 3.232262 GB ] [ VIRT MEM : 8.519939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.246113 s ] [ CPU TIME: 2966.637010 s ] <<<<< .. + +* Number of selectors 4687 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* Number of tasks 4687 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1634995434060693 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2303145980 0.509E-03 1.2743112969 0.1357621803 21.0880 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.428841 GB ] [ VIRT MEM : 8.686558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.013465 s ] [ CPU TIME: 4499.415894 s ] <<<<< .. + +* Number of generators 6998 + +.. >>>>> [ RES MEM : 3.428841 GB ] [ VIRT MEM : 8.686558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.013764 s ] [ CPU TIME: 4499.437585 s ] <<<<< .. + +* Number of selectors 6998 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 6998 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1636135185509920 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1669884425 0.373E-03 1.3400633709 0.1415447695 10.7421 +========== ================= =========== =============== =============== ================= + n_d = 18828 + Using pt2-matching weight in selection + # PT2 weight 1.244891 0.8032833 + # Total weight 1.244891 1.765408 + +.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.824409 s ] [ CPU TIME: 5332.115691 s ] <<<<< .. + +* Number of generators 11677 + +.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.824714 s ] [ CPU TIME: 5332.138497 s ] <<<<< .. + +* Number of selectors 11677 +* Number of comb teeth 83 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.137377 0.8792163 + # Total weight 1.137377 1.932289 +* Correlation ratio 0.3478271114590787 + +Summary at N_det = 13314 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84311945 -153.75959495 +# Excit. (au) 0.00000000 0.08352449 +# Excit. (eV) 0.00000000 2.27281808 +# PT2 -0.38768131 0.00001684 -0.40760250 0.00008879 +# rPT2 -0.34128312 0.00001483 -0.35705213 0.00007778 +# +# E+PT2 -154.23080075 0.00001684 -154.16719746 0.00008879 +# E+rPT2 -154.18440256 0.00001483 -154.11664708 0.00007778 +# Excit. (au) 0.00000000 0.00002382 0.06360330 0.00009037 +# Excit. (eV) 0.00000000 0.00064809 1.73073450 0.00245923 +# ============ ============================= ============================= + + N_det = 13314 + N_states = 2 + N_sop = 2978 + + * State 1 + < S^2 > = 1.673142578893113E-011 + E = -153.843119445152 + Variance = 1.27533663550090 + PT norm = 0.368716949337940 + PT2 = -0.387681306533521 + rPT2 = -0.341283119465851 + E+PT2 = -154.230800751685 +/- 1.684102866818789E-005 + E+rPT2 = -154.184402564618 +/- 1.482547314515933E-005 + + * State 2 + < S^2 > = 2.00000003523794 + E = -153.759594953340 + Variance = 1.34122338582957 + PT norm = 0.376267212612230 + PT2 = -0.407602503007671 + rPT2 = -0.357052128371037 + E+PT2 = -154.167197456347 +/- 8.879197973369806E-005 + E+rPT2 = -154.116647081711 +/- 7.778010466633035E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.352449181217025E-002 2.27281807596465 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.360329533801995E-002 1.73073449713712 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.775548290698907E-002 1.84372132000544 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.425165599908 + Vee = 149.035378878681 + Vecp = 0.000000000000000E+000 + T = 153.708095496034 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.922241583391 + Vee = 148.673750744103 + Vecp = 0.000000000000000E+000 + T = 153.650324105908 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4066 -154.24208335 + -0.4852 -154.27789643 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3921 -154.18154352 0.06053984 1.64737347 + -0.4509 -154.20098067 0.07691575 2.09298506 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6353 +* Number of unique beta determinants 6353 + +.. >>>>> [ RES MEM : 3.432178 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.082090 s ] [ CPU TIME: 5350.426720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32146 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6152445822954178E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8431223435 0.000003 0.342E-01 -153.7595977016 2.000000 0.237E-01 + 2 -153.9208674904 0.000005 0.295E-02 -153.8136681903 2.000001 0.334E-02 + 3 -153.9221698367 0.000001 0.177E-03 -153.8148537993 2.000000 0.191E-03 + 4 -153.9223434328 0.000000 0.127E-04 -153.8151086055 1.999998 0.179E-04 + 5 -153.9223603216 0.000000 0.101E-05 -153.8151319066 2.000000 0.659E-06 + 6 -153.9223617006 0.000000 0.884E-07 -153.8151329877 2.000000 0.413E-07 + 7 -153.9223618288 0.000000 0.853E-08 -153.8151330424 2.000000 0.213E-08 + 8 -153.9223618411 0.000000 0.565E-09 -153.8151330458 2.000000 0.171E-09 + 9 -153.9223618418 0.000000 0.254E-10 -153.8151330460 2.000000 0.879E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.480843 GB ] [ VIRT MEM : 9.086735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.906095 s ] [ CPU TIME: 5481.306469 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.466663 GB ] [ VIRT MEM : 9.064892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.908299 s ] [ CPU TIME: 5481.464875 s ] <<<<< .. + +* Energy of state 1 -153.9223618418040 +* S^2 of state 1 0.1722273636702544E-10 +* Energy of state 2 -153.8151330459802 +* S^2 of state 2 2.000000033696983 +* Saved determinants 32146 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.137377 0.8792163 + # Total weight 1.137377 1.872840 + +.. >>>>> [ RES MEM : 3.469662 GB ] [ VIRT MEM : 9.067894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.595497 s ] [ CPU TIME: 5512.927672 s ] <<<<< .. + +* Number of generators 30326 + +.. >>>>> [ RES MEM : 3.469662 GB ] [ VIRT MEM : 9.067894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.595854 s ] [ CPU TIME: 5512.953806 s ] <<<<< .. + +* Number of selectors 30326 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9223618418040 +* PT2 Energy denominator -153.8151330459802 + +.. >>>>> [ RES MEM : 3.462227 GB ] [ VIRT MEM : 9.058670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.621470 s ] [ CPU TIME: 5514.766933 s ] <<<<< .. + +* Number of generators 12160 + +.. >>>>> [ RES MEM : 3.462227 GB ] [ VIRT MEM : 9.058670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.621776 s ] [ CPU TIME: 5514.789470 s ] <<<<< .. + +* Number of selectors 12160 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 12490 +* Number of fragmented tasks 330 +* Number of threads for PT2 72 +* Memory (Gb) 0.3699221879243851 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2225022538 0.169E-02 1.0787244622 0.0952719229 17.9684 + 27 -154.2232496178 0.237E-03 1.0829386025 0.0953677902 19.5800 + 29 -154.2232730772 0.220E-03 1.0831028341 0.0953709096 20.7890 + 30 -154.2232975512 0.214E-03 1.0832118969 0.0953773323 21.8131 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.855064 GB ] [ VIRT MEM : 9.361988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.522652 s ] [ CPU TIME: 7067.866716 s ] <<<<< .. + +* Number of generators 18203 + +.. >>>>> [ RES MEM : 3.855064 GB ] [ VIRT MEM : 9.361988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.522978 s ] [ CPU TIME: 7067.891071 s ] <<<<< .. + +* Number of selectors 18203 +* Number of comb teeth 76 +* pt2_n_tasks_max 2 +* Number of tasks 18531 +* Number of fragmented tasks 328 +* Number of threads for PT2 72 +* Memory (Gb) 0.3702204741910100 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1595020615 0.460E-03 1.2039832471 0.1117884536 10.2335 + 11 -154.1600274764 0.292E-03 1.2058876228 0.1119322473 11.3460 +========== ================= =========== =============== =============== ================= + n_d = 45461 + Using pt2-matching weight in selection + # PT2 weight 1.137377 0.8792163 + # Total weight 1.137377 1.872840 + +.. >>>>> [ RES MEM : 3.901112 GB ] [ VIRT MEM : 9.406178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.716512 s ] [ CPU TIME: 7934.191712 s ] <<<<< .. + +* Number of generators 30326 + +.. >>>>> [ RES MEM : 3.901112 GB ] [ VIRT MEM : 9.406178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.716862 s ] [ CPU TIME: 7934.217769 s ] <<<<< .. + +* Number of selectors 30326 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.7707689 1.297406 + # Total weight 0.7707689 2.763635 +* Correlation ratio 0.4874330736013033 + +Summary at N_det = 32146 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.92236184 -153.81513305 +# Excit. (au) 0.00000000 0.10722880 +# Excit. (eV) 0.00000000 2.91784529 +# PT2 -0.30093571 0.00021429 -0.34494829 0.00025089 +# rPT2 -0.27473246 0.00019563 -0.31022192 0.00022564 +# +# E+PT2 -154.22329755 0.00021429 -154.16008134 0.00025089 +# E+rPT2 -154.19709430 0.00019563 -154.12535496 0.00022564 +# Excit. (au) 0.00000000 0.00030305 0.06321621 0.00032995 +# Excit. (eV) 0.00000000 0.00824628 1.72020145 0.00897836 +# ============ ============================= ============================= + + N_det = 32146 + N_states = 2 + N_sop = 5596 + + * State 1 + < S^2 > = 1.722273636702544E-011 + E = -153.922361841804 + Variance = 1.08321189685083 + PT norm = 0.308832207410286 + PT2 = -0.300935709357022 + rPT2 = -0.274732460197822 + E+PT2 = -154.223297551161 +/- 2.142852993746581E-004 + E+rPT2 = -154.197094302002 +/- 1.956269251236763E-004 + + * State 2 + < S^2 > = 2.00000003369698 + E = -153.815133045980 + Variance = 1.20615497806042 + PT norm = 0.334575010766078 + PT2 = -0.344948292142509 + rPT2 = -0.310221915137796 + E+PT2 = -154.160081338123 +/- 2.508940086695862E-004 + E+rPT2 = -154.125354961118 +/- 2.256361942905997E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.107228795823744 2.91784529452973 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.321621303825681E-002 1.72020144714543 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.173934088376654E-002 1.95212765957417 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.444907352399 + Vee = 148.920789515943 + Vecp = 0.000000000000000E+000 + T = 153.763184214612 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.752270670671 + Vee = 148.443446985238 + Vecp = 0.000000000000000E+000 + T = 153.655118859413 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3413 -154.24948796 + -0.4066 -154.24630753 + -0.4852 -154.26438414 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3571 -154.18303941 0.06644855 1.80815776 + -0.3921 -154.18248925 0.06381828 1.73658454 + -0.4509 -154.19308247 0.07130167 1.94021806 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13450 +* Number of unique beta determinants 13450 + +.. >>>>> [ RES MEM : 3.923931 GB ] [ VIRT MEM : 9.455624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.394987 s ] [ CPU TIME: 7982.757339 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77609 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1427832804620266 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9223661970 0.000003 0.267E-01 -153.8151332172 2.000000 0.284E-01 + 2 -153.9942810378 0.000003 0.177E-02 -153.8899949497 2.000001 0.294E-02 + 3 -153.9952132957 0.000001 0.120E-03 -153.8913808842 2.000000 0.198E-03 + 4 -153.9953430557 0.000000 0.661E-05 -153.8916640081 1.999999 0.221E-04 + 5 -153.9953541117 0.000000 0.371E-06 -153.8916960584 2.000000 0.696E-06 + 6 -153.9953547919 0.000000 0.219E-07 -153.8916974436 2.000000 0.303E-07 + 7 -153.9953548337 0.000000 0.174E-08 -153.8916974981 2.000000 0.161E-08 + 8 -153.9953548369 0.000000 0.122E-09 -153.8916975007 2.000000 0.947E-10 + 9 -153.9953548372 0.000000 0.526E-11 -153.8916975008 2.000000 0.576E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.018280 GB ] [ VIRT MEM : 9.565975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.521173 s ] [ CPU TIME: 8350.919920 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.983746 GB ] [ VIRT MEM : 9.513233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.525778 s ] [ CPU TIME: 8351.251254 s ] <<<<< .. + +* Energy of state 1 -153.9953548371559 +* S^2 of state 1 0.3246133578678514E-11 +* Energy of state 2 -153.8916975008390 +* S^2 of state 2 2.000000022869481 +* Saved determinants 77609 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7707689 1.297406 + # Total weight 0.7707689 2.713304 + +.. >>>>> [ RES MEM : 3.957340 GB ] [ VIRT MEM : 9.478073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.925410 s ] [ CPU TIME: 8400.726924 s ] <<<<< .. + +* Number of generators 75460 + +.. >>>>> [ RES MEM : 3.957340 GB ] [ VIRT MEM : 9.478073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.925884 s ] [ CPU TIME: 8400.761747 s ] <<<<< .. + +* Number of selectors 75460 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -153.9953548371559 +* PT2 Energy denominator -153.8916975008390 + +.. >>>>> [ RES MEM : 3.981853 GB ] [ VIRT MEM : 9.495766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.978896 s ] [ CPU TIME: 8404.568108 s ] <<<<< .. + +* Number of generators 25618 + +.. >>>>> [ RES MEM : 3.981853 GB ] [ VIRT MEM : 9.495766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.979230 s ] [ CPU TIME: 8404.593076 s ] <<<<< .. + +* Number of selectors 25618 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 26746 +* Number of fragmented tasks 564 +* Number of threads for PT2 72 +* Memory (Gb) 0.8679717811197043 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2234863506 0.151E-03 0.8969426474 0.0660818924 21.7935 + 20 -154.2221977268 0.249E-03 0.8895918240 0.0658494294 25.6591 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.775146 GB ] [ VIRT MEM : 10.112545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.532013 s ] [ CPU TIME: 10294.158181 s ] <<<<< .. + +* Number of generators 49945 + +.. >>>>> [ RES MEM : 4.775146 GB ] [ VIRT MEM : 10.112545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.532423 s ] [ CPU TIME: 10294.187560 s ] <<<<< .. + +* Number of selectors 49945 +* Number of comb teeth 98 +* pt2_n_tasks_max 5 +* Number of tasks 60717 +* Number of fragmented tasks 9053 +* Number of threads for PT2 72 +* Memory (Gb) 0.8692511325702071 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1572163662 0.937E-03 1.0079539369 0.0790899655 11.2896 + 4 -154.1569572037 0.689E-03 1.0073319124 0.0789996940 13.8349 + 7 -154.1569796819 0.430E-03 1.0068397288 0.0790116842 17.0410 + 9 -154.1569736996 0.318E-03 1.0059017136 0.0790419418 21.3375 +========== ================= =========== =============== =============== ================= + n_d = 109755 + Using pt2-matching weight in selection + # PT2 weight 0.7707689 1.297406 + # Total weight 0.7707689 2.713304 + +.. >>>>> [ RES MEM : 4.985657 GB ] [ VIRT MEM : 10.317451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.108469 s ] [ CPU TIME: 11830.420458 s ] <<<<< .. + +* Number of generators 75460 + +.. >>>>> [ RES MEM : 4.985657 GB ] [ VIRT MEM : 10.317451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.109006 s ] [ CPU TIME: 11830.459300 s ] <<<<< .. + +* Number of selectors 75460 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.5364155 1.864227 + # Total weight 0.5364155 3.898714 +* Correlation ratio 0.6110527033893900 + +Summary at N_det = 77609 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99535484 -153.89169750 +# Excit. (au) 0.00000000 0.10365734 +# Excit. (eV) 0.00000000 2.82066089 +# PT2 -0.22676213 0.00023373 -0.26546051 0.00030022 +# rPT2 -0.21275929 0.00021930 -0.24600120 0.00027821 +# +# E+PT2 -154.22211697 0.00023373 -154.15715801 0.00030022 +# E+rPT2 -154.20811413 0.00021930 -154.13769870 0.00027821 +# Excit. (au) 0.00000000 0.00033054 0.06495896 0.00038047 +# Excit. (eV) 0.00000000 0.00899455 1.76762394 0.01035321 +# ============ ============================= ============================= + + N_det = 77609 + N_states = 2 + N_sop = 10961 + + * State 1 + < S^2 > = 3.246133578678514E-012 + E = -153.995354837156 + Variance = 0.889548296527417 + PT norm = 0.256545088862355 + PT2 = -0.226762128990392 + rPT2 = -0.212759294609815 + E+PT2 = -154.222116966146 +/- 2.337295459815132E-004 + E+rPT2 = -154.208114131766 +/- 2.192964652162266E-004 + + * State 2 + < S^2 > = 2.00000002286948 + E = -153.891697500839 + Variance = 1.00631971332513 + PT norm = 0.281251664699755 + PT2 = -0.265460508463716 + rPT2 = -0.246001198899277 + E+PT2 = -154.157158009303 +/- 3.002174664049179E-004 + E+rPT2 = -154.137698699738 +/- 2.782103337838207E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.103657336316871 2.82066089329985 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.495895684354752E-002 1.76762394007538 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.041543202740286E-002 1.91610225056672 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.457307845048 + Vee = 148.816185518733 + Vecp = 0.000000000000000E+000 + T = 153.807195709119 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.586152561501 + Vee = 148.177702704397 + Vecp = 0.000000000000000E+000 + T = 153.678180576225 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2747 -154.24594617 + -0.3413 -154.24752544 + -0.4066 -154.24647622 + -0.4852 -154.25729039 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3102 -154.18498211 0.06096406 1.65891722 + -0.3571 -154.18432408 0.06320136 1.71979732 + -0.3921 -154.18379339 0.06268284 1.70568751 + -0.4509 -154.18891425 0.06837614 1.86061017 + =========== =================== =================== =================== + +* Number of unique beta determinants 30823 +* Number of unique alpha determinants 30823 + +.. >>>>> [ RES MEM : 5.031326 GB ] [ VIRT MEM : 10.356609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.053196 s ] [ CPU TIME: 11969.326350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 187374 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3396765291690826 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9953549615 0.000000 0.139E-01 -153.8916979456 2.000000 0.300E-01 + 2 -154.0362722140 0.000001 0.531E-03 -153.9816549928 2.000001 0.207E-02 + 3 -154.0365955229 0.000000 0.464E-04 -153.9829811931 2.000000 0.144E-03 + 4 -154.0366428591 0.000000 0.178E-05 -153.9831993750 2.000000 0.209E-04 + 5 -154.0366461059 0.000000 0.112E-06 -153.9832276849 2.000000 0.133E-05 + 6 -154.0366463213 0.000000 0.557E-08 -153.9832300137 2.000000 0.108E-06 + 7 -154.0366463323 0.000000 0.411E-09 -153.9832301496 2.000000 0.328E-08 + 8 -154.0366463330 0.000000 0.344E-10 -153.9832301552 2.000000 0.152E-09 + 9 -154.0366463331 0.000000 0.173E-11 -153.9832301554 2.000000 0.698E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.321587 GB ] [ VIRT MEM : 10.699932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.280577 s ] [ CPU TIME: 13128.025710 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.237942 GB ] [ VIRT MEM : 10.573948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.290322 s ] [ CPU TIME: 13128.727403 s ] <<<<< .. + +* Energy of state 1 -154.0366463331126 +* S^2 of state 1 0.1540146186752887E-12 +* Energy of state 2 -153.9832301554148 +* S^2 of state 2 1.999999928462257 +* Saved determinants 187374 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5364155 1.864227 + # Total weight 0.5364155 3.887445 + +.. >>>>> [ RES MEM : 5.125389 GB ] [ VIRT MEM : 10.457836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.426446 s ] [ CPU TIME: 13199.747647 s ] <<<<< .. + +* Number of generators 184024 + +.. >>>>> [ RES MEM : 5.125389 GB ] [ VIRT MEM : 10.457836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.427163 s ] [ CPU TIME: 13199.798409 s ] <<<<< .. + +* Number of selectors 184024 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.0366463331126 +* PT2 Energy denominator -153.9832301554148 + +.. >>>>> [ RES MEM : 5.186573 GB ] [ VIRT MEM : 10.520588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.574977 s ] [ CPU TIME: 13210.118721 s ] <<<<< .. + +* Number of generators 38222 + +.. >>>>> [ RES MEM : 5.186573 GB ] [ VIRT MEM : 10.520588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.575452 s ] [ CPU TIME: 13210.152558 s ] <<<<< .. + +* Number of selectors 38222 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 49385 +* Number of fragmented tasks 9685 +* Number of threads for PT2 72 +* Memory (Gb) 2.069415174201131 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2238700433 0.392E-03 0.7817065651 0.0511269807 22.2266 + 15 -154.2239903170 0.327E-03 0.7798797106 0.0512261794 23.5663 + 17 -154.2239636810 0.288E-03 0.7799159002 0.0512090328 24.6517 + 18 -154.2240904097 0.300E-03 0.7808795208 0.0512197850 26.3818 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.895046 GB ] [ VIRT MEM : 10.853226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.454203 s ] [ CPU TIME: 15082.096463 s ] <<<<< .. + +* Number of generators 146137 + +.. >>>>> [ RES MEM : 5.895046 GB ] [ VIRT MEM : 10.853226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.454846 s ] [ CPU TIME: 15082.142421 s ] <<<<< .. + +* Number of selectors 146137 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* Number of tasks 200125 +* Number of fragmented tasks 20580 +* Number of threads for PT2 72 +* Memory (Gb) 2.075172394476831 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1611685358 0.745E-03 0.7507052695 0.0476309064 21.5858 + 4 -154.1608114006 0.736E-03 0.7483832050 0.0475752368 24.6370 + 5 -154.1616484309 0.105E-02 0.7526623070 0.0477491128 26.1400 + 6 -154.1621664136 0.100E-02 0.7548772342 0.0478775595 34.8358 + 8 -154.1619752678 0.783E-03 0.7547112836 0.0477977765 38.3240 + 12 -154.1608365355 0.759E-03 0.7485608361 0.0475789794 41.4198 + 13 -154.1610682521 0.736E-03 0.7501047218 0.0476148064 45.8118 + 17 -154.1612465356 0.645E-03 0.7516506699 0.0476292384 54.9008 + 20 -154.1611758254 0.554E-03 0.7513872216 0.0476151270 56.9614 + 21 -154.1611692503 0.527E-03 0.7513155131 0.0476180681 58.2598 + 25 -154.1612846219 0.461E-03 0.7522324814 0.0476381203 60.4838 + 26 -154.1613354544 0.446E-03 0.7523883005 0.0476508415 65.8308 + 28 -154.1613413325 0.414E-03 0.7528495402 0.0476341479 70.7348 + 31 -154.1612834019 0.391E-03 0.7527491734 0.0476118169 73.9828 + 34 -154.1612110209 0.354E-03 0.7525812495 0.0475890682 76.0550 + 35 -154.1612798773 0.350E-03 0.7529681213 0.0476023821 77.2138 + 36 -154.1612798655 0.340E-03 0.7528406024 0.0476067380 80.7555 + 40 -154.1611428408 0.315E-03 0.7517164327 0.0475962423 85.7415 + 41 -154.1611809397 0.310E-03 0.7518859752 0.0476038742 89.2226 +========== ================= =========== =============== =============== ================= + n_d = 264986 + Using pt2-matching weight in selection + # PT2 weight 0.5364155 1.864227 + # Total weight 0.5364155 3.887445 + +.. >>>>> [ RES MEM : 6.208103 GB ] [ VIRT MEM : 11.139637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.593490 s ] [ CPU TIME: 21495.635290 s ] <<<<< .. + +* Number of generators 184024 + +.. >>>>> [ RES MEM : 6.208103 GB ] [ VIRT MEM : 11.139637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.594204 s ] [ CPU TIME: 21495.687764 s ] <<<<< .. + +* Number of selectors 184024 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 0.6469500 1.545714 + # Total weight 0.6469500 3.223256 +* Correlation ratio 0.6780554942909200 + +Summary at N_det = 187374 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03664633 -153.98323016 +# Excit. (au) 0.00000000 0.05341618 +# Excit. (eV) 0.00000000 1.45352880 +# PT2 -0.18744408 0.00029987 -0.17795078 0.00030991 +# rPT2 -0.17831102 0.00028526 -0.16986457 0.00029583 +# +# E+PT2 -154.22409041 0.00029987 -154.16118094 0.00030991 +# E+rPT2 -154.21495736 0.00028526 -154.15309473 0.00029583 +# Excit. (au) 0.00000000 0.00042408 0.06290947 0.00043124 +# Excit. (eV) 0.00000000 0.01153973 1.71185454 0.01173458 +# ============ ============================= ============================= + + N_det = 187374 + N_states = 2 + N_sop = 21014 + + * State 1 + < S^2 > = 1.540146186752887E-013 + E = -154.036646333113 + Variance = 0.780879520838787 + PT norm = 0.226317884833812 + PT2 = -0.187444076624528 + rPT2 = -0.178311024297648 + E+PT2 = -154.224090409737 +/- 2.998676923296549E-004 + E+rPT2 = -154.214957357410 +/- 2.852568954749037E-004 + + * State 2 + < S^2 > = 1.99999992846226 + E = -153.983230155415 + Variance = 0.751885975164237 + PT norm = 0.218183120880567 + PT2 = -0.177950784327844 + rPT2 = -0.169864572577511 + E+PT2 = -154.161180939743 +/- 3.099117414676536E-004 + E+rPT2 = -154.153094727992 +/- 2.958291288234464E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.341617769778395E-002 1.45352879839699 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.290946999446759E-002 1.71185454051392 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.186262941790233E-002 1.68336854636479 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.483518715364 + Vee = 148.770526854326 + Vecp = 0.000000000000000E+000 + T = 153.837773747885 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.460630781395 + Vee = 147.930036270225 + Vecp = 0.000000000000000E+000 + T = 153.708792575714 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2128 -154.25037924 + -0.2747 -154.24764078 + -0.3413 -154.24802076 + -0.4066 -154.24716903 + -0.4852 -154.25468619 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2460 -154.18744403 0.06293521 1.71255503 + -0.3102 -154.18658394 0.06105684 1.66144192 + -0.3571 -154.18595169 0.06206906 1.68898591 + -0.3921 -154.18544802 0.06172101 1.67951488 + -0.4509 -154.18777202 0.06691417 1.82082807 + =========== =================== =================== =================== + +* Number of unique beta determinants 66666 +* Number of unique alpha determinants 66666 + +.. >>>>> [ RES MEM : 6.349701 GB ] [ VIRT MEM : 11.274651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.452964 s ] [ CPU TIME: 22130.774146 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 452377 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7970101796090603 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0366470288 0.000000 0.171E-01 -153.9832302198 2.000000 0.210E-01 + 2 -154.0908876470 0.000001 0.816E-03 -154.0524007124 2.000001 0.870E-03 + 3 -154.0914132126 0.000000 0.570E-04 -154.0532897741 2.000000 0.110E-03 + 4 -154.0914825309 0.000000 0.181E-05 -154.0534085343 2.000000 0.103E-04 + 5 -154.0914861529 0.000000 0.127E-06 -154.0534337963 1.999998 0.338E-05 + 6 -154.0914864019 0.000000 0.627E-08 -154.0534371866 2.000000 0.276E-06 + 7 -154.0914864143 0.000000 0.331E-09 -154.0534374878 2.000000 0.254E-07 + 8 -154.0914864150 0.000000 0.265E-10 -154.0534375185 2.000000 0.109E-08 + 9 -154.0914864151 0.000000 0.166E-11 -154.0534375207 2.000000 0.119E-09 + 10 -154.0914864151 0.000000 0.771E-13 -154.0534375209 2.000000 0.760E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.888241 GB ] [ VIRT MEM : 11.897171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.395290 s ] [ CPU TIME: 28095.249626 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.463718 GB ] [ VIRT MEM : 11.390324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.447362 s ] [ CPU TIME: 28098.991972 s ] <<<<< .. + +* Energy of state 1 -154.0914864150557 +* S^2 of state 1 0.7367307137024619E-13 +* Energy of state 2 -154.0534375208639 +* S^2 of state 2 1.999999942398785 +* Saved determinants 452377 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6469500 1.545714 + # Total weight 0.6469500 3.272551 + +.. >>>>> [ RES MEM : 6.026535 GB ] [ VIRT MEM : 10.951122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.770128 s ] [ CPU TIME: 28226.550745 s ] <<<<< .. + +* Number of generators 446538 + +.. >>>>> [ RES MEM : 6.026535 GB ] [ VIRT MEM : 10.951122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.771576 s ] [ CPU TIME: 28226.655189 s ] <<<<< .. + +* Number of selectors 446538 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.0914864150557 +* PT2 Energy denominator -154.0534375208639 + +.. >>>>> [ RES MEM : 6.181854 GB ] [ VIRT MEM : 11.109459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.148138 s ] [ CPU TIME: 28253.699983 s ] <<<<< .. + +* Number of generators 70821 + +.. >>>>> [ RES MEM : 6.181854 GB ] [ VIRT MEM : 11.109459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.148632 s ] [ CPU TIME: 28253.736168 s ] <<<<< .. + +* Number of selectors 70821 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 91727 +* Number of fragmented tasks 14918 +* Number of threads for PT2 72 +* Memory (Gb) 4.970199296884239 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2289997744 0.197E-02 0.6233750125 0.0343399861 19.5361 + 6 -154.2284664248 0.920E-03 0.6216582831 0.0342142966 28.8699 + 14 -154.2289532909 0.448E-03 0.6252214753 0.0342589547 31.8186 + 15 -154.2287892213 0.449E-03 0.6242477111 0.0342339507 35.1627 + 19 -154.2285619427 0.344E-03 0.6228823101 0.0341846811 38.2877 + 20 -154.2286341132 0.334E-03 0.6236235554 0.0341889372 39.5917 + 22 -154.2287752213 0.354E-03 0.6245281271 0.0342081642 41.5619 + 23 -154.2287131068 0.344E-03 0.6241727513 0.0341921164 43.4367 + 24 -154.2287520284 0.354E-03 0.6240327634 0.0342137501 44.4407 + 27 -154.2286810603 0.328E-03 0.6234257482 0.0342119450 49.3996 + 30 -154.2286975069 0.297E-03 0.6229941069 0.0342424129 52.5317 + 31 -154.2286904763 0.287E-03 0.6232012099 0.0342344378 55.8107 + 34 -154.2286897732 0.273E-03 0.6229144852 0.0342436969 58.1259 + 35 -154.2288007881 0.287E-03 0.6238419017 0.0342536145 61.3764 + 39 -154.2290166805 0.265E-03 0.6246045595 0.0343084899 62.4987 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.570793 GB ] [ VIRT MEM : 10.759850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.778864 s ] [ CPU TIME: 32944.080594 s ] <<<<< .. + +* Number of generators 376543 + +.. >>>>> [ RES MEM : 6.570793 GB ] [ VIRT MEM : 10.759850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.780006 s ] [ CPU TIME: 32944.162032 s ] <<<<< .. + +* Number of selectors 376543 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 607617 +* Number of fragmented tasks 36474 +* Number of threads for PT2 72 +* Memory (Gb) 4.986464774645865 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1706340431 0.106E-02 0.5575949632 0.0276913576 45.6578 + 4 -154.1712968179 0.102E-02 0.5594275218 0.0278613297 52.2278 + 5 -154.1705051995 0.992E-03 0.5554704578 0.0277012993 61.3088 + 7 -154.1705023394 0.805E-03 0.5557006156 0.0277062162 73.2209 + 10 -154.1702278657 0.577E-03 0.5562091100 0.0275875690 75.0758 + 11 -154.1701371918 0.529E-03 0.5551352215 0.0275889438 86.3098 + 12 -154.1701162409 0.482E-03 0.5548413118 0.0275881272 88.6257 + 14 -154.1704181183 0.485E-03 0.5567643128 0.0276334566 95.7378 + 17 -154.1703117984 0.428E-03 0.5564568617 0.0276023654 108.0516 + 18 -154.1704644627 0.407E-03 0.5572228637 0.0276407691 112.0516 + 19 -154.1704683599 0.385E-03 0.5570554844 0.0276514509 119.8468 + 22 -154.1705805426 0.352E-03 0.5577320873 0.0276720487 121.0918 + 23 -154.1705467111 0.338E-03 0.5574597765 0.0276706509 128.1569 + 25 -154.1704661365 0.380E-03 0.5568425445 0.0276623571 129.2808 + 26 -154.1704721054 0.365E-03 0.5570049829 0.0276588999 130.3679 + 27 -154.1705668023 0.364E-03 0.5572999848 0.0276840137 136.6748 + 28 -154.1706217281 0.355E-03 0.5577480500 0.0276919451 160.4407 + 33 -154.1708164084 0.329E-03 0.5584046135 0.0277417497 176.1508 + 39 -154.1706542927 0.290E-03 0.5573930958 0.0277202603 178.0718 + 41 -154.1706300842 0.277E-03 0.5575374800 0.0277079526 183.4468 + 42 -154.1704811279 0.271E-03 0.5568103916 0.0276744006 192.4950 + 43 -154.1704852464 0.265E-03 0.5567865333 0.0276782664 193.5108 + 44 -154.1704742263 0.259E-03 0.5568772288 0.0276701817 195.5850 + 45 -154.1705237502 0.258E-03 0.5574138115 0.0276720153 197.0316 + 46 -154.1705407936 0.253E-03 0.5574136140 0.0276778141 198.0538 + 47 -154.1705536287 0.248E-03 0.5575028537 0.0276806302 208.5258 + 49 -154.1705552003 0.240E-03 0.5576848760 0.0276751421 209.8648 + 50 -154.1704958297 0.223E-03 0.5573736674 0.0276613130 212.6978 + 51 -154.1705060982 0.219E-03 0.5573019692 0.0276676101 214.7347 + 53 -154.1705203707 0.213E-03 0.5573473451 0.0276706458 221.2221 + 54 -154.1706103793 0.228E-03 0.5576435537 0.0276949389 226.7296 + 58 -154.1705764753 0.222E-03 0.5573293597 0.0276906140 229.6347 + 59 -154.1705748494 0.218E-03 0.5573156053 0.0276912039 232.8246 + 61 -154.1705612824 0.199E-03 0.5572149602 0.0276892428 233.8556 + 62 -154.1705763795 0.196E-03 0.5574261070 0.0276874542 236.5028 +========== ================= =========== =============== =============== ================= + n_d = 639757 + Using pt2-matching weight in selection + # PT2 weight 0.6469500 1.545714 + # Total weight 0.6469500 3.272551 + +.. >>>>> [ RES MEM : 7.465305 GB ] [ VIRT MEM : 11.546249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.189728 s ] [ CPU TIME: 49964.619361 s ] <<<<< .. + +* Number of generators 446538 + +.. >>>>> [ RES MEM : 7.465305 GB ] [ VIRT MEM : 11.546249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.191129 s ] [ CPU TIME: 49964.719225 s ] <<<<< .. + +* Number of selectors 446538 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 1.121550 0.8916233 + # Total weight 1.121550 1.887724 +* Correlation ratio 0.7639701230831595 + +Summary at N_det = 452377 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09148642 -154.05343752 +# Excit. (au) 0.00000000 0.03804889 +# Excit. (eV) 0.00000000 1.03536355 +# PT2 -0.13753027 0.00026478 -0.11713886 0.00019615 +# rPT2 -0.13296832 0.00025600 -0.11398296 0.00019087 +# +# E+PT2 -154.22901668 0.00026478 -154.17057638 0.00019615 +# E+rPT2 -154.22445474 0.00025600 -154.16742048 0.00019087 +# Excit. (au) 0.00000000 0.00037446 0.05844030 0.00032952 +# Excit. (eV) 0.00000000 0.01018964 1.59024221 0.00896679 +# ============ ============================= ============================= + + N_det = 452377 + N_states = 2 + N_sop = 45050 + + * State 1 + < S^2 > = 7.367307137024619E-014 + E = -154.091486415056 + Variance = 0.624604559453614 + PT norm = 0.185225510873627 + PT2 = -0.137530265419933 + rPT2 = -0.132968323054278 + E+PT2 = -154.229016680476 +/- 2.647846913115067E-004 + E+rPT2 = -154.224454738110 +/- 2.560016609190142E-004 + + * State 2 + < S^2 > = 1.99999994239878 + E = -154.053437520864 + Variance = 0.557426106965358 + PT norm = 0.166395475295819 + PT2 = -0.117138858670226 + rPT2 = -0.113982960667293 + E+PT2 = -154.170576379534 +/- 1.961497728500934E-004 + E+rPT2 = -154.167420481531 +/- 1.908652013300984E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.804889419183155E-002 1.03536355161709 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.844030094153856E-002 1.59024220875761 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.703425657881667E-002 1.55198177790831 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.521361142471 + Vee = 148.715442526634 + Vecp = 0.000000000000000E+000 + T = 153.875860420741 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.561184053302 + Vee = 147.908622295718 + Vecp = 0.000000000000000E+000 + T = 153.760552456680 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1783 -154.25230599 + -0.2128 -154.25165706 + -0.2747 -154.24962752 + -0.3413 -154.24922491 + -0.4066 -154.24835810 + -0.4852 -154.25349557 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1699 -154.19664104 0.05566495 1.51472096 + -0.2460 -154.19226337 0.05939369 1.61618534 + -0.3102 -154.19050349 0.05912404 1.60884765 + -0.3571 -154.18948273 0.05974217 1.62566801 + -0.3921 -154.18876852 0.05958959 1.62151586 + -0.4509 -154.18969455 0.06380102 1.73611485 + =========== =================== =================== =================== + +* Number of unique beta determinants 131153 +* Number of unique alpha determinants 131153 + +.. >>>>> [ RES MEM : 7.232872 GB ] [ VIRT MEM : 11.307541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 755.668120 s ] [ CPU TIME: 52622.121766 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1092169 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.836009077727795 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0914864873 0.000000 0.143E-01 -154.0534377116 2.000000 0.101E-01 + 2 -154.1387811036 0.000001 0.453E-03 -154.0878257017 2.000001 0.144E-02 + 3 -154.1392514183 0.000000 0.703E-04 -154.0890717502 2.000000 0.174E-03 + 4 -154.1393093917 0.000000 0.141E-05 -154.0898718736 2.000000 0.296E-04 + 5 -154.1393122133 0.000000 0.845E-07 -154.0899289756 2.000000 0.186E-05 + 6 -154.1393123535 0.000000 0.351E-08 -154.0899325499 2.000000 0.159E-06 + 7 -154.1393123605 0.000000 0.199E-09 -154.0899328207 2.000000 0.102E-07 + 8 -154.1393123609 0.000000 0.102E-10 -154.0899328412 2.000000 0.785E-09 + 9 -154.1393123609 0.000000 0.607E-12 -154.0899328426 2.000000 0.514E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.815186 GB ] [ VIRT MEM : 12.133713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1079.727164 s ] [ CPU TIME: 75450.348907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.838741 GB ] [ VIRT MEM : 10.912998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1079.851209 s ] [ CPU TIME: 75454.801239 s ] <<<<< .. + +* Energy of state 1 -154.1393123608707 +* S^2 of state 1 0.2737325348836384E-12 +* Energy of state 2 -154.0899328426384 +* S^2 of state 2 2.000000005082117 +* Saved determinants 1092169 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.121550 0.8916233 + # Total weight 1.121550 1.971516 + +.. >>>>> [ RES MEM : 6.579456 GB ] [ VIRT MEM : 10.652588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.398818 s ] [ CPU TIME: 75698.188785 s ] <<<<< .. + +* Number of generators 1079508 + +.. >>>>> [ RES MEM : 6.579456 GB ] [ VIRT MEM : 10.652588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.401505 s ] [ CPU TIME: 75698.379584 s ] <<<<< .. + +* Number of selectors 1079508 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 +* PT2 Energy denominator -154.1393123608707 +* PT2 Energy denominator -154.0899328426384 + +.. >>>>> [ RES MEM : 6.954330 GB ] [ VIRT MEM : 11.026917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1098.460550 s ] [ CPU TIME: 75765.433154 s ] <<<<< .. + +* Number of generators 176017 + +.. >>>>> [ RES MEM : 6.954330 GB ] [ VIRT MEM : 11.026917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1098.461368 s ] [ CPU TIME: 75765.491741 s ] <<<<< .. + +* Number of selectors 176017 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 258408 +* Number of fragmented tasks 21733 +* Number of threads for PT2 72 +* Memory (Gb) 11.97483333047479 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2354640178 0.221E-02 0.4917955089 0.0208391298 33.5922 + 4 -154.2356958693 0.144E-02 0.4910882852 0.0209548970 37.8197 + 6 -154.2356731647 0.834E-03 0.4909610076 0.0209656640 39.9931 + 7 -154.2356297973 0.700E-03 0.4907759889 0.0209553724 45.5351 + 8 -154.2351541194 0.920E-03 0.4884728824 0.0208414575 55.9601 + 12 -154.2360935988 0.776E-03 0.4960784388 0.0209550662 62.4781 + 14 -154.2360771281 0.684E-03 0.4965812812 0.0209218827 67.1271 + 15 -154.2359534893 0.648E-03 0.4952903572 0.0209210269 73.4931 + 17 -154.2364008984 0.656E-03 0.4987019778 0.0209859334 74.9508 + 19 -154.2362391935 0.611E-03 0.4988867367 0.0209224144 85.8861 + 20 -154.2360876448 0.599E-03 0.4975269640 0.0209059032 89.9661 + 25 -154.2358979389 0.476E-03 0.4956653357 0.0208973081 93.0874 + 26 -154.2359955586 0.467E-03 0.4960526012 0.0209177582 95.5612 + 27 -154.2360394315 0.452E-03 0.4962847928 0.0209226990 99.0586 + 28 -154.2358480434 0.476E-03 0.4947438534 0.0209011044 101.0401 + 29 -154.2357896723 0.463E-03 0.4941849232 0.0208963332 115.2291 + 34 -154.2357564895 0.429E-03 0.4937113592 0.0209016270 121.0451 + 35 -154.2358722649 0.432E-03 0.4944711604 0.0209203733 123.7951 + 37 -154.2358889696 0.394E-03 0.4945850913 0.0209205519 126.8381 + 39 -154.2357859075 0.382E-03 0.4940604164 0.0208968195 130.1261 + 40 -154.2358186620 0.373E-03 0.4945770163 0.0208922056 133.0561 + 41 -154.2358182032 0.364E-03 0.4943822573 0.0208970362 139.8321 + 42 -154.2358500485 0.357E-03 0.4945180756 0.0209084568 140.8672 + 43 -154.2358632007 0.349E-03 0.4943114328 0.0209235404 142.8596 + 44 -154.2358686263 0.341E-03 0.4945593477 0.0209117077 144.8791 + 45 -154.2359151079 0.336E-03 0.4947776079 0.0209221527 151.1161 + 47 -154.2357879580 0.337E-03 0.4936796384 0.0209088554 158.7011 + 51 -154.2357030626 0.313E-03 0.4931971978 0.0208949385 160.3531 + 54 -154.2356053296 0.307E-03 0.4925966339 0.0208802439 165.0521 + 55 -154.2356329972 0.303E-03 0.4928049846 0.0208852527 168.4031 + 60 -154.2354964215 0.271E-03 0.4917691369 0.0208692431 173.7302 + 62 -154.2354542453 0.264E-03 0.4913645781 0.0208654129 176.9501 + 63 -154.2354357699 0.261E-03 0.4912126427 0.0208630740 180.7851 + 67 -154.2354068258 0.236E-03 0.4910577126 0.0208579673 183.9881 + 68 -154.2354114924 0.232E-03 0.4911264772 0.0208587795 186.6591 + 70 -154.2353717480 0.231E-03 0.4907336274 0.0208567668 188.8411 + 72 -154.2353756685 0.225E-03 0.4908161036 0.0208558511 190.2086 + 73 -154.2353865597 0.222E-03 0.4909186272 0.0208562450 197.8351 + 77 -154.2354076975 0.211E-03 0.4910504531 0.0208598212 206.1878 + 80 -154.2353803531 0.206E-03 0.4906684148 0.0208610348 208.1238 + 83 -154.2353545390 0.200E-03 0.4904531140 0.0208574853 210.2761 + 84 -154.2353481857 0.198E-03 0.4904405381 0.0208558598 213.8071 + 87 -154.2354013494 0.190E-03 0.4907244404 0.0208652277 216.3061 + 88 -154.2353885889 0.188E-03 0.4905855323 0.0208638046 218.6654 + 90 -154.2354214248 0.187E-03 0.4908134972 0.0208685157 227.9161 + 96 -154.2353988780 0.179E-03 0.4906542799 0.0208649441 231.3863 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.690250 GB ] [ VIRT MEM : 11.851425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1332.179970 s ] [ CPU TIME: 92405.538074 s ] <<<<< .. + +* Number of generators 905323 + +.. >>>>> [ RES MEM : 7.690250 GB ] [ VIRT MEM : 11.851425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1332.182290 s ] [ CPU TIME: 92405.704729 s ] <<<<< .. + +* Number of selectors 905323 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 +* Number of tasks 1487857 +* Number of fragmented tasks 52614 +* Number of threads for PT2 72 +* Memory (Gb) 12.01369004774839 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1810446918 0.373E-03 0.4780097488 0.0192291217 112.5017 + 4 -154.1805433855 0.561E-03 0.4746387487 0.0191157492 126.7992 + 5 -154.1805905864 0.479E-03 0.4754919082 0.0190909914 152.6122 + 6 -154.1812007143 0.788E-03 0.4779824776 0.0192264364 187.2802 + 9 -154.1814798170 0.779E-03 0.4795369123 0.0192762889 190.5742 + 10 -154.1817806454 0.760E-03 0.4804429015 0.0193518088 200.3556 + 11 -154.1813117797 0.837E-03 0.4781301350 0.0192501222 201.7512 + 12 -154.1811838930 0.788E-03 0.4770700151 0.0192456345 224.7952 + 13 -154.1810446362 0.737E-03 0.4762926916 0.0192216413 257.1452 + 17 -154.1813504008 0.658E-03 0.4771682839 0.0193052439 274.0322 + 20 -154.1807688321 0.611E-03 0.4737057892 0.0191997895 295.2435 + 22 -154.1804652464 0.617E-03 0.4722582810 0.0191309769 301.5144 + 23 -154.1804872706 0.590E-03 0.4725521980 0.0191334583 332.6194 + 26 -154.1803477942 0.526E-03 0.4716112306 0.0191122362 344.2422 + 27 -154.1803823702 0.520E-03 0.4721667152 0.0191185120 351.4636 + 28 -154.1805184639 0.519E-03 0.4732109664 0.0191380334 353.1652 + 29 -154.1806020760 0.508E-03 0.4737721591 0.0191508763 365.1682 + 30 -154.1806102139 0.491E-03 0.4736608384 0.0191572346 375.4752 + 31 -154.1805602894 0.477E-03 0.4733648866 0.0191504210 379.4522 + 32 -154.1805402337 0.462E-03 0.4733119598 0.0191450401 404.3208 + 34 -154.1804928569 0.438E-03 0.4731800295 0.0191328445 409.3829 + 35 -154.1805499381 0.429E-03 0.4733534668 0.0191482556 428.3922 + 36 -154.1805588211 0.417E-03 0.4736658133 0.0191401149 435.1912 + 39 -154.1806203464 0.405E-03 0.4738349400 0.0191571078 441.1262 + 40 -154.1806755213 0.399E-03 0.4743338651 0.0191647376 444.9531 + 41 -154.1807120491 0.390E-03 0.4745422525 0.0191707205 455.7032 + 42 -154.1807106723 0.381E-03 0.4746114086 0.0191686685 475.6482 + 44 -154.1806740389 0.364E-03 0.4742629352 0.0191665274 496.6242 + 47 -154.1806153754 0.347E-03 0.4740208018 0.0191527501 509.0655 + 50 -154.1806962570 0.328E-03 0.4747377611 0.0191595937 549.2572 + 54 -154.1807793072 0.312E-03 0.4750346630 0.0191815177 551.4892 + 55 -154.1807066369 0.315E-03 0.4747029600 0.0191658444 570.2032 + 58 -154.1806720797 0.297E-03 0.4746670329 0.0191519694 582.1132 + 61 -154.1806571872 0.283E-03 0.4745869807 0.0191487510 586.5152 + 62 -154.1806850852 0.280E-03 0.4747597270 0.0191536186 591.9565 + 63 -154.1806963038 0.275E-03 0.4748316216 0.0191553945 603.2292 + 64 -154.1806536875 0.274E-03 0.4744936106 0.0191509718 617.5482 + 65 -154.1806212212 0.272E-03 0.4742162518 0.0191479778 627.4062 + 69 -154.1807024874 0.263E-03 0.4748433398 0.0191611539 639.6202 + 72 -154.1806357875 0.234E-03 0.4744266650 0.0191463909 642.3936 + 73 -154.1806777231 0.235E-03 0.4745718503 0.0191562100 644.0322 + 74 -154.1806952227 0.232E-03 0.4747773091 0.0191559529 656.0712 + 76 -154.1806379038 0.236E-03 0.4744278215 0.0191457676 666.5562 + 78 -154.1806810587 0.234E-03 0.4746285260 0.0191545283 688.4929 + 80 -154.1806328650 0.245E-03 0.4744714684 0.0191401291 697.2633 + 82 -154.1805854027 0.243E-03 0.4741706049 0.0191318627 716.2072 + 85 -154.1806494499 0.239E-03 0.4746270638 0.0191413626 736.2432 + 88 -154.1806405372 0.226E-03 0.4746145079 0.0191380127 739.4672 + 89 -154.1806705041 0.225E-03 0.4748373688 0.0191419365 756.9852 + 93 -154.1807184721 0.217E-03 0.4752238152 0.0191446528 760.1706 + 94 -154.1807392597 0.216E-03 0.4754010401 0.0191474602 774.9022 + 97 -154.1807834179 0.216E-03 0.4756160094 0.0191554172 790.6522 + 103 -154.1808342496 0.211E-03 0.4759773699 0.0191628053 814.2082 + 104 -154.1808461080 0.210E-03 0.4761581329 0.0191612203 816.9392 + 105 -154.1808379480 0.208E-03 0.4760868693 0.0191611743 832.8752 + 109 -154.1808272293 0.203E-03 0.4759353367 0.0191644077 841.4382 + 111 -154.1807888753 0.203E-03 0.4756808572 0.0191578661 847.1182 + 114 -154.1808590955 0.203E-03 0.4759559036 0.0191747370 869.0692 + 115 -154.1808479388 0.202E-03 0.4758455355 0.0191739227 893.5502 + 122 -154.1807948483 0.197E-03 0.4756499923 0.0191608883 901.9382 + 123 -154.1807878867 0.196E-03 0.4756437576 0.0191588416 904.6422 + 124 -154.1807991243 0.194E-03 0.4757302903 0.0191604014 930.5372 + 126 -154.1808196089 0.192E-03 0.4759424522 0.0191614531 946.4352 + 128 -154.1808281150 0.181E-03 0.4760515918 0.0191598647 948.8822 + 129 -154.1808478368 0.181E-03 0.4761130995 0.0191647591 953.9912 + 134 -154.1808335879 0.176E-03 0.4759575352 0.0191652351 967.5912 + 138 -154.1807895599 0.173E-03 0.4756655676 0.0191576202 975.5784 + 139 -154.1807793625 0.172E-03 0.4755989390 0.0191559555 977.6963 + 142 -154.1808071457 0.174E-03 0.4756206184 0.0191656378 1006.2913 + 143 -154.1808081764 0.173E-03 0.4756405587 0.0191652772 1023.0092 +========== ================= =========== =============== =============== ================= + n_d = 1544560 + Using pt2-matching weight in selection + # PT2 weight 1.121550 0.8916233 + # Total weight 1.121550 1.971516 + +.. >>>>> [ RES MEM : 8.014420 GB ] [ VIRT MEM : 11.960281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2360.917026 s ] [ CPU TIME: 165564.417164 s ] <<<<< .. + +* Number of generators 1079508 + +.. >>>>> [ RES MEM : 8.014420 GB ] [ VIRT MEM : 11.960281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2360.919739 s ] [ CPU TIME: 165564.612539 s ] <<<<< .. + +* Number of selectors 1079508 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 + Using pt2-matching weight in selection + # PT2 weight 1.669465 0.5989944 + # Total weight 1.669465 1.324469 +* Correlation ratio 0.8355459499920167 + +Summary at N_det = 1092169 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13931236 -154.08993284 +# Excit. (au) 0.00000000 0.04937952 +# Excit. (eV) 0.00000000 1.34368566 +# PT2 -0.09608652 0.00017912 -0.09088529 0.00017160 +# rPT2 -0.09412265 0.00017546 -0.08917586 0.00016837 +# +# E+PT2 -154.23539888 0.00017912 -154.18081813 0.00017160 +# E+rPT2 -154.23343501 0.00017546 -154.17910871 0.00016837 +# Excit. (au) 0.00000000 0.00025332 0.05458074 0.00024805 +# Excit. (eV) 0.00000000 0.00689310 1.48521828 0.00674986 +# ============ ============================= ============================= + + N_det = 1092169 + N_states = 2 + N_sop = 102346 + + * State 1 + < S^2 > = 2.737325348836384E-013 + E = -154.139312360871 + Variance = 0.490654279920218 + PT norm = 0.144447028746272 + PT2 = -9.608651716161187E-002 + rPT2 = -9.412265326148475E-002 + E+PT2 = -154.235398878032 +/- 1.791219655329552E-004 + E+rPT2 = -154.233435014132 +/- 1.754609819504373E-004 + + * State 2 + < S^2 > = 2.00000000508212 + E = -154.089932842638 + Variance = 0.475618581579454 + PT norm = 0.138452807466842 + PT2 = -9.088529117441954E-002 + rPT2 = -8.917586301397266E-002 + E+PT2 = -154.180818133813 +/- 1.715969310243330E-004 + E+rPT2 = -154.179108705652 +/- 1.683694271857161E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.937951823228559E-002 1.34368565657542 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.458074421947792E-002 1.48521827993399 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.432630847980136E-002 1.47829472810193 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.540921557351 + Vee = 148.658768922833 + Vecp = 0.000000000000000E+000 + T = 153.904268493607 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.852558254999 + Vee = 148.097573065216 + Vecp = 0.000000000000000E+000 + T = 153.826480567104 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1330 -154.25519413 + -0.1783 -154.25390412 + -0.2128 -154.25317119 + -0.2747 -154.25150722 + -0.3413 -154.25075537 + -0.4066 -154.24984367 + -0.4852 -154.25333616 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1140 -154.22112521 0.03406892 0.92706294 + -0.1699 -154.20523748 0.04866663 1.32428705 + -0.2460 -154.19871937 0.05445182 1.48171001 + -0.3102 -154.19601879 0.05548843 1.50991763 + -0.3571 -154.19452599 0.05622939 1.53008011 + -0.3921 -154.19353064 0.05631303 1.53235625 + -0.4509 -154.19366352 0.05967263 1.62377573 + =========== =================== =================== =================== + +* Number of unique beta determinants 269496 +* Number of unique alpha determinants 269496 + +.. >>>>> [ RES MEM : 6.627499 GB ] [ VIRT MEM : 10.882027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2492.055710 s ] [ CPU TIME: 174809.630388 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2636740 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.293111000210047 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1393123759 0.000000 0.515E-02 -154.0899328543 2.000000 0.378E-02 + 2 -154.1569980038 0.000001 0.344E-03 -154.1037321503 2.000000 0.111E-02 + 3 -154.1574107554 0.000000 0.497E-04 -154.1046319138 2.000000 0.191E-03 + 4 -154.1575070058 0.000000 0.210E-04 -154.1053826941 2.000000 0.160E-03 + 5 -154.1575323156 0.000000 0.686E-06 -154.1056093872 2.000000 0.731E-05 + 6 -154.1575340156 0.000000 0.712E-07 -154.1056260027 2.000000 0.114E-05 + 7 -154.1575341836 0.000000 0.622E-08 -154.1056281553 2.000000 0.846E-07 + 8 -154.1575341967 0.000000 0.617E-09 -154.1056283478 2.000000 0.760E-08 + 9 -154.1575341980 0.000000 0.743E-10 -154.1056283622 2.000000 0.434E-09 + 10 -154.1575341981 0.000000 0.578E-11 -154.1056283632 2.000000 0.367E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.721569 GB ] [ VIRT MEM : 14.447449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3769.938919 s ] [ CPU TIME: 264535.774976 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.246353 GB ] [ VIRT MEM : 11.499195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3770.216534 s ] [ CPU TIME: 264542.632604 s ] <<<<< .. + +* Energy of state 1 -154.1575341980814 +* S^2 of state 1 0.1432596580958358E-10 +* Energy of state 2 -154.1056283632190 +* S^2 of state 2 1.999999969802659 +* Saved determinants 2636740 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.669465 0.5989944 + # Total weight 1.669465 1.400697 + +.. >>>>> [ RES MEM : 6.602516 GB ] [ VIRT MEM : 10.851955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3812.007979 s ] [ CPU TIME: 265046.559928 s ] <<<<< .. + +* Number of generators 2590705 + +.. >>>>> [ RES MEM : 6.602516 GB ] [ VIRT MEM : 10.851955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3812.013934 s ] [ CPU TIME: 265046.982225 s ] <<<<< .. + +* Number of selectors 2590705 +* Number of comb teeth 100 +* pt2_n_tasks_max 260 +* PT2 Energy denominator -154.1575341980814 +* PT2 Energy denominator -154.1056283632190 + +.. >>>>> [ RES MEM : 7.526867 GB ] [ VIRT MEM : 11.780212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3814.295719 s ] [ CPU TIME: 265156.308935 s ] <<<<< .. + +* Number of generators 762725 + +.. >>>>> [ RES MEM : 7.526867 GB ] [ VIRT MEM : 11.780212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3814.297705 s ] [ CPU TIME: 265156.450231 s ] <<<<< .. + +* Number of selectors 762725 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 +* Number of tasks 1031294 +* Number of fragmented tasks 25257 +* Number of threads for PT2 72 +* Memory (Gb) 27.94255774747580 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2396396712 0.208E-02 0.4483022592 0.0163788808 116.0218 + 4 -154.2398630441 0.143E-02 0.4481072312 0.0164388462 123.1119 + 5 -154.2394135539 0.118E-02 0.4447136663 0.0163955477 130.8652 + 6 -154.2389896831 0.105E-02 0.4430448182 0.0162752147 154.1429 + 7 -154.2389213510 0.837E-03 0.4422148633 0.0162655728 162.7841 + 8 -154.2385803609 0.803E-03 0.4395763590 0.0162214596 164.2736 + 9 -154.2386910501 0.704E-03 0.4402828559 0.0162253652 183.0388 + 10 -154.2389206072 0.671E-03 0.4424621818 0.0162336567 195.9091 + 11 -154.2386914459 0.649E-03 0.4405539168 0.0162042470 202.5881 + 12 -154.2388555497 0.614E-03 0.4404954138 0.0162740888 211.4558 + 13 -154.2391512353 0.640E-03 0.4427656552 0.0163143792 224.4939 + 14 -154.2391629509 0.621E-03 0.4431417713 0.0163105497 266.9199 + 19 -154.2387459046 0.529E-03 0.4403709327 0.0162478070 278.8948 + 20 -154.2387221814 0.502E-03 0.4400749883 0.0162495497 288.5271 + 21 -154.2387575888 0.479E-03 0.4404267547 0.0162528180 292.0819 + 22 -154.2387288922 0.457E-03 0.4400446369 0.0162500368 294.0126 + 24 -154.2388085937 0.423E-03 0.4406885026 0.0162610063 307.3328 + 25 -154.2388421890 0.407E-03 0.4409442652 0.0162632807 320.4298 + 27 -154.2389632170 0.399E-03 0.4417960943 0.0162860875 344.1239 + 28 -154.2391205072 0.366E-03 0.4425847787 0.0163181593 351.6825 + 29 -154.2391093472 0.353E-03 0.4424774908 0.0163173305 363.5568 + 31 -154.2390905566 0.334E-03 0.4426646835 0.0162990281 375.2858 + 32 -154.2389992070 0.336E-03 0.4421858275 0.0162805756 386.6044 + 34 -154.2390562080 0.332E-03 0.4425020083 0.0162842716 391.7867 + 35 -154.2390666672 0.323E-03 0.4423848864 0.0162913593 439.3168 + 40 -154.2392542786 0.296E-03 0.4428056922 0.0163483713 441.9758 + 41 -154.2391724091 0.292E-03 0.4421505267 0.0163418825 468.0031 + 43 -154.2392576943 0.286E-03 0.4426147706 0.0163572897 470.4240 + 44 -154.2392846255 0.281E-03 0.4426497581 0.0163674812 472.7669 + 47 -154.2392290861 0.261E-03 0.4421482750 0.0163673534 488.1228 + 49 -154.2391425311 0.258E-03 0.4417639035 0.0163470575 498.6758 + 50 -154.2391192644 0.254E-03 0.4415882592 0.0163436900 501.9130 + 51 -154.2390992840 0.249E-03 0.4415797316 0.0163371436 513.0929 + 52 -154.2390787991 0.245E-03 0.4415259908 0.0163315156 516.5609 + 54 -154.2388930189 0.241E-03 0.4405317277 0.0162926822 525.4017 + 56 -154.2388955153 0.233E-03 0.4406228371 0.0162889471 529.0210 + 58 -154.2389314047 0.226E-03 0.4409926162 0.0162901207 549.4707 + 60 -154.2389782485 0.233E-03 0.4411723677 0.0163012338 561.4336 + 61 -154.2389553932 0.230E-03 0.4411279496 0.0162945961 575.7380 + 69 -154.2390805938 0.224E-03 0.4418379246 0.0163217632 589.1073 + 71 -154.2390924599 0.220E-03 0.4419538720 0.0163214505 592.5417 + 72 -154.2390760411 0.217E-03 0.4419185497 0.0163167847 594.0303 + 73 -154.2390956219 0.215E-03 0.4420586802 0.0163195699 604.7328 + 74 -154.2390914938 0.212E-03 0.4419392674 0.0163217461 611.2349 + 75 -154.2390688236 0.211E-03 0.4418103111 0.0163175944 619.2678 + 77 -154.2390457345 0.206E-03 0.4417257775 0.0163102809 628.8019 + 78 -154.2390373207 0.203E-03 0.4417504111 0.0163069783 643.6678 + 80 -154.2390288749 0.199E-03 0.4415588451 0.0163088012 649.6199 + 83 -154.2389530218 0.202E-03 0.4410504792 0.0162963160 654.5109 + 84 -154.2389732367 0.201E-03 0.4412027092 0.0162988851 667.2808 + 86 -154.2389817017 0.196E-03 0.4413078813 0.0162989081 683.5909 + 89 -154.2389580735 0.192E-03 0.4411077949 0.0162960365 689.8028 + 91 -154.2389565051 0.189E-03 0.4410419207 0.0162987368 695.6252 + 92 -154.2389152478 0.182E-03 0.4407634902 0.0162931463 698.7110 + 93 -154.2389072046 0.180E-03 0.4406577411 0.0162931381 708.5158 + 94 -154.2388774546 0.180E-03 0.4404287362 0.0162902048 711.6248 + 95 -154.2389043896 0.180E-03 0.4406128428 0.0162939350 715.1707 + 97 -154.2389224031 0.177E-03 0.4407107808 0.0162981927 726.6498 + 101 -154.2388839766 0.173E-03 0.4405578429 0.0162894752 741.3499 + 103 -154.2389054896 0.175E-03 0.4408416796 0.0162886993 754.5184 + 105 -154.2389360106 0.171E-03 0.4410539118 0.0162924768 761.0721 + 107 -154.2389070532 0.169E-03 0.4408528251 0.0162889829 767.1568 + 113 -154.2388846612 0.161E-03 0.4405658113 0.0162885938 768.4880 + 114 -154.2388908171 0.160E-03 0.4405904899 0.0162898544 786.6727 + 117 -154.2388752071 0.157E-03 0.4405439940 0.0162845529 788.8164 + 118 -154.2388791132 0.155E-03 0.4405905913 0.0162849435 795.7874 + 122 -154.2389285281 0.149E-03 0.4409916149 0.0162887268 809.0258 + 123 -154.2389532985 0.150E-03 0.4412235994 0.0162911251 823.3854 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.920811 GB ] [ VIRT MEM : 13.019745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4643.883980 s ] [ CPU TIME: 324236.590915 s ] <<<<< .. + +* Number of generators 1828329 + +.. >>>>> [ RES MEM : 8.920811 GB ] [ VIRT MEM : 13.019745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4643.888424 s ] [ CPU TIME: 324236.906142 s ] <<<<< .. + +* Number of selectors 1828329 +* Number of comb teeth 100 +* pt2_n_tasks_max 183 +* Number of tasks 3016259 +* Number of fragmented tasks 65915 +* Number of threads for PT2 72 +* Memory (Gb) 27.99930667813867 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1840062480 0.292E-02 0.4263336472 0.0157142768 328.8473 + 6 -154.1841705201 0.142E-02 0.4302839734 0.0156365248 365.3733 + 7 -154.1843839650 0.121E-02 0.4323026111 0.0156616894 369.9333 + 8 -154.1841547235 0.107E-02 0.4313576996 0.0156019500 430.8083 + 10 -154.1843485212 0.861E-03 0.4312850457 0.0156760790 493.2726 + 11 -154.1845574827 0.805E-03 0.4324171779 0.0157235313 527.0744 + 13 -154.1847212745 0.686E-03 0.4341767361 0.0157213740 535.5014 + 14 -154.1848669203 0.651E-03 0.4350100833 0.0157450995 562.2045 + 15 -154.1847046332 0.627E-03 0.4331772815 0.0157488804 574.6147 + 16 -154.1847982657 0.614E-03 0.4335509704 0.0157733556 599.7470 + 17 -154.1846797289 0.589E-03 0.4321277170 0.0157698395 619.5398 + 18 -154.1847140434 0.556E-03 0.4318684059 0.0157881092 637.2123 + 19 -154.1846442203 0.530E-03 0.4320349628 0.0157600374 689.4594 + 21 -154.1847208932 0.480E-03 0.4325679788 0.0157722871 719.9452 + 23 -154.1846645628 0.443E-03 0.4326154938 0.0157523609 761.6193 + 25 -154.1848181852 0.474E-03 0.4335627548 0.0157805245 804.7403 + 26 -154.1846654467 0.462E-03 0.4327330628 0.0157483345 806.2173 + 27 -154.1848360626 0.476E-03 0.4338699401 0.0157792886 864.7028 + 30 -154.1849289449 0.437E-03 0.4345513038 0.0157909876 872.7728 + 31 -154.1848804157 0.425E-03 0.4345001752 0.0157741846 912.9713 + 32 -154.1849133753 0.413E-03 0.4343743745 0.0157903996 917.9333 + 33 -154.1849121752 0.400E-03 0.4342580153 0.0157922650 1017.7923 + 35 -154.1850027698 0.383E-03 0.4348299138 0.0158015300 1028.1880 + 36 -154.1849052701 0.368E-03 0.4343539561 0.0157858266 1032.8485 + 38 -154.1848628030 0.352E-03 0.4339753412 0.0157791344 1066.7763 + 39 -154.1850126907 0.375E-03 0.4346490806 0.0158097413 1118.4644 + 42 -154.1850153109 0.372E-03 0.4350465712 0.0158003179 1190.2803 + 45 -154.1850528965 0.359E-03 0.4351204126 0.0158124387 1191.3113 + 46 -154.1851053908 0.357E-03 0.4355898082 0.0158169016 1205.8503 + 47 -154.1851179314 0.350E-03 0.4354235086 0.0158270081 1236.8725 + 48 -154.1851811653 0.348E-03 0.4356348737 0.0158440157 1248.5005 + 50 -154.1851593333 0.335E-03 0.4356604022 0.0158344203 1285.1381 + 52 -154.1851389604 0.322E-03 0.4356760708 0.0158278099 1306.1503 + 53 -154.1851569978 0.316E-03 0.4357890046 0.0158306321 1350.6174 + 57 -154.1853703542 0.311E-03 0.4372635544 0.0158657555 1378.6597 + 58 -154.1854405202 0.314E-03 0.4378220492 0.0158738898 1417.2085 + 62 -154.1854906798 0.309E-03 0.4378255601 0.0158911304 1442.9434 + 63 -154.1854974413 0.304E-03 0.4377440970 0.0158972515 1472.9287 + 67 -154.1855060304 0.291E-03 0.4379208735 0.0158956933 1494.4671 + 68 -154.1855804006 0.296E-03 0.4383957407 0.0159073978 1501.0419 + 69 -154.1856358982 0.297E-03 0.4386932804 0.0159185142 1551.4093 + 72 -154.1857764600 0.289E-03 0.4396703276 0.0159395766 1569.2473 + 74 -154.1857782961 0.287E-03 0.4397194367 0.0159385402 1586.8930 + 75 -154.1857764067 0.283E-03 0.4396812176 0.0159387746 1595.9693 + 76 -154.1857495702 0.281E-03 0.4395075274 0.0159331048 1632.8595 + 77 -154.1857325018 0.278E-03 0.4393104073 0.0159330085 1663.9873 + 80 -154.1856891041 0.268E-03 0.4391055125 0.0159243052 1684.8992 + 81 -154.1856757793 0.265E-03 0.4390003656 0.0159225703 1709.5829 + 82 -154.1856733738 0.262E-03 0.4389892228 0.0159216473 1741.8644 + 84 -154.1856115208 0.260E-03 0.4385581386 0.0159113836 1750.3683 + 86 -154.1856068325 0.254E-03 0.4387681900 0.0159053368 1756.6533 + 87 -154.1856331518 0.252E-03 0.4388535726 0.0159125129 1774.8773 + 88 -154.1855738142 0.240E-03 0.4385249833 0.0158999714 1777.2245 + 89 -154.1855842122 0.238E-03 0.4384801222 0.0159045779 1800.8333 + 90 -154.1855504843 0.238E-03 0.4382825856 0.0158982734 1822.5263 + 91 -154.1855341275 0.236E-03 0.4381750135 0.0158952636 1857.9573 + 92 -154.1855089639 0.234E-03 0.4380361498 0.0158906792 1873.9743 + 95 -154.1855578462 0.231E-03 0.4382592186 0.0159018517 1881.5803 + 96 -154.1855679024 0.228E-03 0.4383356298 0.0159025871 1894.7813 + 97 -154.1855829174 0.226E-03 0.4383651793 0.0159063489 1901.2193 + 98 -154.1855729977 0.224E-03 0.4382737028 0.0159057977 1923.7185 + 100 -154.1855649521 0.220E-03 0.4382756577 0.0159034730 1932.6325 + 103 -154.1855073203 0.217E-03 0.4379722349 0.0158917888 1960.5634 + 104 -154.1855570400 0.222E-03 0.4380230394 0.0159110506 1963.7123 + 105 -154.1855537802 0.220E-03 0.4379946323 0.0159110157 2050.5274 + 109 -154.1855875059 0.213E-03 0.4381299843 0.0159199199 2061.1570 + 111 -154.1855761644 0.210E-03 0.4380559663 0.0159171886 2065.0913 + 113 -154.1855899212 0.207E-03 0.4381234504 0.0159201800 2069.7345 + 114 -154.1855724494 0.206E-03 0.4379827338 0.0159179262 2097.7013 + 115 -154.1855689333 0.204E-03 0.4379524294 0.0159171772 2115.9073 + 117 -154.1855695220 0.202E-03 0.4379179863 0.0159190064 2132.0324 + 118 -154.1855711328 0.200E-03 0.4379432069 0.0159186334 2174.2443 + 120 -154.1856225514 0.201E-03 0.4381156035 0.0159312185 2220.6944 + 124 -154.1856303677 0.196E-03 0.4381618169 0.0159319950 2238.1544 + 125 -154.1856401506 0.190E-03 0.4381388549 0.0159367624 2281.9236 + 131 -154.1856589764 0.182E-03 0.4382382019 0.0159405111 2320.0543 + 134 -154.1856863507 0.181E-03 0.4383561136 0.0159464015 2368.4443 + 138 -154.1857002294 0.176E-03 0.4384926898 0.0159467107 2422.7002 + 141 -154.1856681412 0.176E-03 0.4382954881 0.0159418937 2430.8312 + 143 -154.1856715867 0.173E-03 0.4382582384 0.0159436545 2457.1873 + 144 -154.1857006783 0.172E-03 0.4384689060 0.0159469672 2494.4640 + 147 -154.1856741886 0.171E-03 0.4383465497 0.0159414274 2499.7123 + 149 -154.1856882811 0.170E-03 0.4384491448 0.0159438665 2517.6523 + 151 -154.1856691213 0.169E-03 0.4383189358 0.0159403167 2531.7603 + 153 -154.1856985573 0.168E-03 0.4385590495 0.0159435742 2580.5833 + 154 -154.1856898336 0.167E-03 0.4385052132 0.0159416716 2616.3123 + 155 -154.1857108454 0.167E-03 0.4386415177 0.0159449956 2648.4912 + 158 -154.1857004512 0.164E-03 0.4385725816 0.0159426853 2666.1833 + 160 -154.1857148488 0.162E-03 0.4387302059 0.0159431178 2674.0421 + 161 -154.1857239954 0.161E-03 0.4387822762 0.0159451729 2678.8124 + 166 -154.1857339306 0.157E-03 0.4388530676 0.0159469736 2685.5293 + 167 -154.1857249291 0.156E-03 0.4387889641 0.0159455809 2752.0879 + 168 -154.1857390928 0.156E-03 0.4389125033 0.0159469300 2755.1474 + 169 -154.1857257484 0.156E-03 0.4388759280 0.0159434946 2765.4023 + 170 -154.1857394126 0.155E-03 0.4389582536 0.0159458388 2774.2148 + 171 -154.1857352771 0.155E-03 0.4389136971 0.0159453405 2784.3448 +========== ================= =========== =============== =============== ================= + n_d = 3728913 + Using pt2-matching weight in selection + # PT2 weight 1.669465 0.5989944 + # Total weight 1.669465 1.400697 + +.. >>>>> [ RES MEM : 10.685608 GB ] [ VIRT MEM : 14.508850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7440.920957 s ] [ CPU TIME: 523248.575291 s ] <<<<< .. + +* Number of generators 2590705 + +.. >>>>> [ RES MEM : 10.685608 GB ] [ VIRT MEM : 14.508850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7440.926900 s ] [ CPU TIME: 523249.002738 s ] <<<<< .. + +* Number of selectors 2590705 +* Number of comb teeth 100 +* pt2_n_tasks_max 260 + Using pt2-matching weight in selection + # PT2 weight 1.564326 0.6392531 + # Total weight 1.564326 1.494839 +* Correlation ratio 0.8610348509775042 + +Summary at N_det = 2636740 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15753420 -154.10562836 +# Excit. (au) 0.00000000 0.05190583 +# Excit. (eV) 0.00000000 1.41243026 +# PT2 -0.08142638 0.00014925 -0.08010691 0.00015456 +# rPT2 -0.08012094 0.00014686 -0.07884963 0.00015213 +# +# E+PT2 -154.23896058 0.00014925 -154.18573528 0.00015456 +# E+rPT2 -154.23765514 0.00014686 -154.18447799 0.00015213 +# Excit. (au) 0.00000000 0.00021107 0.05322530 0.00021486 +# Excit. (eV) 0.00000000 0.00574350 1.44833472 0.00584658 +# ============ ============================= ============================= + + N_det = 2636740 + N_states = 2 + N_sop = 213688 + + * State 1 + < S^2 > = 1.432596580958358E-011 + E = -154.157534198081 + Variance = 0.441233600117167 + PT norm = 0.127645537344307 + PT2 = -8.142637806531841E-002 + rPT2 = -8.012093693714466E-002 + E+PT2 = -154.238960576147 +/- 1.492487528377554E-004 + E+rPT2 = -154.237655135018 +/- 1.468559722068061E-004 + + * State 2 + < S^2 > = 1.99999996980266 + E = -154.105628363219 + Variance = 0.438913697070997 + PT norm = 0.126274860775885 + PT2 = -8.010691390503061E-002 + rPT2 = -7.884962971378638E-002 + E+PT2 = -154.185735277124 +/- 1.545598569415945E-004 + E+rPT2 = -154.184477992933 +/- 1.521340280678969E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.190583486239575E-002 1.41243026043888 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.322529902268355E-002 1.44833472305847 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.317714208575808E-002 1.44702430554676 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.542874173376 + Vee = 148.628314914187 + Vecp = 0.000000000000000E+000 + T = 153.918453281067 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.117155900786 + Vee = 148.286331490518 + Vecp = 0.000000000000000E+000 + T = 153.886624267008 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0941 -154.26180361 + -0.1330 -154.25701831 + -0.1783 -154.25536291 + -0.2128 -154.25451806 + -0.2747 -154.25296475 + -0.3413 -154.25208618 + -0.4066 -154.25115794 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0892 -154.22547710 0.03632651 0.98849504 + -0.1140 -154.22239393 0.03462438 0.94217773 + -0.1699 -154.20911416 0.04624874 1.25849287 + -0.2460 -154.20246727 0.05205079 1.41637465 + -0.3102 -154.19955491 0.05340984 1.45335628 + -0.3571 -154.19793598 0.05415021 1.47350275 + -0.3921 -154.19686251 0.05429543 1.47745438 + =========== =================== =================== =================== + +* Number of unique beta determinants 604431 +* Number of unique alpha determinants 604431 + +.. >>>>> [ RES MEM : 9.276920 GB ] [ VIRT MEM : 14.007626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7920.366339 s ] [ CPU TIME: 556819.324208 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6365687 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.22790296375751 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1575341986 0.000000 0.155E-02 -154.1056283633 2.000000 0.107E-02 + 2 -154.1633288852 0.000000 0.450E-03 -154.1095752197 2.000000 0.736E-04 + 3 -154.1637494815 0.000000 0.114E-03 -154.1096553231 2.000000 0.126E-04 + 4 -154.1639682045 0.000000 0.490E-04 -154.1096853641 2.000000 0.762E-05 + 5 -154.1640611412 0.000000 0.600E-05 -154.1096977877 2.000000 0.570E-06 + 6 -154.1640784574 0.000000 0.195E-05 -154.1096995825 2.000000 0.131E-06 + 7 -154.1640828737 0.000000 0.322E-06 -154.1096999567 2.000000 0.144E-07 + 8 -154.1640835691 0.000000 0.521E-07 -154.1096999905 2.000000 0.162E-08 + 9 -154.1640836900 0.000000 0.688E-08 -154.1096999939 2.000000 0.173E-09 + 10 -154.1640837056 0.000000 0.752E-09 -154.1096999943 2.000000 0.215E-10 + 11 -154.1640837071 0.000000 0.687E-10 -154.1096999943 2.000000 0.173E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.669170 GB ] [ VIRT MEM : 21.241570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13157.732577 s ] [ CPU TIME: 921832.228947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.219025 GB ] [ VIRT MEM : 13.937355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13158.456364 s ] [ CPU TIME: 921839.024422 s ] <<<<< .. + +* Energy of state 1 -154.1640837071081 +* S^2 of state 1 0.1562049158866118E-10 +* Energy of state 2 -154.1096999943280 +* S^2 of state 2 2.000000003564969 +* Saved determinants 6365687 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.564326 0.6392531 + # Total weight 1.564326 1.492224 + +.. >>>>> [ RES MEM : 9.292580 GB ] [ VIRT MEM : 14.046669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13260.867196 s ] [ CPU TIME: 922944.892754 s ] <<<<< .. + +* Number of generators 6204221 + +.. >>>>> [ RES MEM : 9.292580 GB ] [ VIRT MEM : 14.046669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13260.881497 s ] [ CPU TIME: 922945.920453 s ] <<<<< .. + +* Number of selectors 6204221 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1640837071081 +* PT2 Energy denominator -154.1096999943280 + +.. >>>>> [ RES MEM : 11.494038 GB ] [ VIRT MEM : 16.236637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13266.879111 s ] [ CPU TIME: 923195.588970 s ] <<<<< .. + +* Number of generators 3130965 + +.. >>>>> [ RES MEM : 11.494038 GB ] [ VIRT MEM : 16.236637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13266.886111 s ] [ CPU TIME: 923195.595901 s ] <<<<< .. + +* Number of selectors 3130965 +* Number of comb teeth 100 +* pt2_n_tasks_max 314 +* Number of tasks 3973221 +* Number of fragmented tasks 27099 +* Number of threads for PT2 72 +* Memory (Gb) 28.85455014389008 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2412995124 0.249E-02 0.4314462769 0.0149333366 430.5353 + 4 -154.2422779318 0.193E-02 0.4374356710 0.0151004734 531.8808 + 5 -154.2419360350 0.150E-02 0.4335291940 0.0151152225 572.3578 + 6 -154.2424921611 0.135E-02 0.4367032667 0.0152101838 694.0550 + 8 -154.2422206655 0.914E-03 0.4341975291 0.0151900235 836.1418 + 9 -154.2418507945 0.888E-03 0.4320926991 0.0151284455 846.0618 + 10 -154.2418349949 0.752E-03 0.4328019022 0.0151073865 886.7529 + 12 -154.2418576474 0.622E-03 0.4326564504 0.0151222322 949.3564 + 13 -154.2414819575 0.688E-03 0.4303433713 0.0150573802 984.8260 + 14 -154.2414528436 0.637E-03 0.4296043980 0.0150758132 1039.8449 + 15 -154.2412526008 0.626E-03 0.4282005248 0.0150419995 1107.1007 + 18 -154.2413043693 0.550E-03 0.4279331884 0.0150685346 1204.3739 + 19 -154.2412819180 0.520E-03 0.4277373675 0.0150648272 1213.0679 + 20 -154.2413128086 0.494E-03 0.4276748099 0.0150778424 1293.4218 + 21 -154.2412896387 0.470E-03 0.4273944936 0.0150739981 1302.7019 + 22 -154.2412964729 0.425E-03 0.4274281481 0.0150706515 1340.1460 + 23 -154.2413079500 0.406E-03 0.4272570670 0.0150769623 1353.6325 + 24 -154.2412721528 0.390E-03 0.4272418706 0.0150624740 1406.3077 + 25 -154.2413309080 0.379E-03 0.4275701598 0.0150713493 1416.1130 + 26 -154.2412264151 0.379E-03 0.4270846070 0.0150498256 1438.6913 + 27 -154.2412368258 0.364E-03 0.4269877324 0.0150570597 1528.8832 + 28 -154.2412671518 0.352E-03 0.4269363295 0.0150731078 1574.4375 + 29 -154.2413296350 0.341E-03 0.4273276899 0.0150811234 1613.6475 + 30 -154.2414029522 0.338E-03 0.4277138107 0.0150949983 1673.1888 + 31 -154.2413089132 0.340E-03 0.4274422721 0.0150715486 1707.0581 + 32 -154.2413084716 0.329E-03 0.4273823943 0.0150725800 1752.6480 + 33 -154.2413554468 0.322E-03 0.4272748553 0.0150961845 1787.0038 + 34 -154.2412637166 0.326E-03 0.4266561321 0.0150821881 1814.2730 + 35 -154.2412825451 0.299E-03 0.4268007270 0.0150824895 1919.4906 + 38 -154.2413864157 0.295E-03 0.4272256685 0.0151026129 1952.5658 + 39 -154.2414405711 0.293E-03 0.4276555251 0.0151107093 1996.4999 + 41 -154.2414399950 0.273E-03 0.4276518953 0.0151093922 2050.8169 + 42 -154.2414446047 0.266E-03 0.4276611026 0.0151120370 2139.1322 + 43 -154.2414921293 0.264E-03 0.4281687900 0.0151133989 2158.6378 + 45 -154.2413827638 0.265E-03 0.4273024991 0.0150983285 2172.1318 + 46 -154.2413735128 0.259E-03 0.4273203673 0.0150939932 2177.1689 + 47 -154.2414211463 0.255E-03 0.4274196724 0.0151086797 2246.7998 + 48 -154.2414244593 0.249E-03 0.4273506541 0.0151118395 2262.8328 + 49 -154.2414126008 0.244E-03 0.4271854377 0.0151135146 2267.9196 + 50 -154.2414343479 0.240E-03 0.4273582921 0.0151166793 2331.1138 + 51 -154.2413777395 0.242E-03 0.4268735380 0.0151112050 2380.9748 + 54 -154.2413052682 0.233E-03 0.4264867574 0.0150976097 2436.6648 + 58 -154.2413465898 0.248E-03 0.4268742894 0.0150998142 2483.0799 + 59 -154.2414107412 0.253E-03 0.4272989513 0.0151085692 2488.0735 + 61 -154.2415079620 0.254E-03 0.4277636640 0.0151299782 2536.9798 + 63 -154.2415720630 0.252E-03 0.4279781389 0.0151476873 2582.2048 + 64 -154.2415913500 0.248E-03 0.4281568283 0.0151483823 2622.0298 + 67 -154.2415953597 0.230E-03 0.4282261462 0.0151479660 2671.0468 + 71 -154.2416472561 0.222E-03 0.4284977106 0.0151603682 2726.2822 + 73 -154.2417714376 0.235E-03 0.4291397142 0.0151866001 2739.1608 + 74 -154.2417657825 0.239E-03 0.4289982981 0.0151900909 2784.4194 + 75 -154.2417503327 0.236E-03 0.4289168443 0.0151864131 2814.5524 + 76 -154.2417227853 0.235E-03 0.4287641495 0.0151802374 2840.7308 + 77 -154.2417313784 0.232E-03 0.4288549789 0.0151802183 2852.4352 + 78 -154.2417402564 0.229E-03 0.4288782385 0.0151817265 2891.8965 + 80 -154.2417429857 0.223E-03 0.4290596126 0.0151775785 2909.1269 + 82 -154.2417173433 0.219E-03 0.4288358218 0.0151756788 2993.6218 + 84 -154.2417529764 0.216E-03 0.4290311464 0.0151817415 3033.2513 + 87 -154.2417798885 0.209E-03 0.4291119312 0.0151891461 3082.9240 + 89 -154.2417797687 0.210E-03 0.4289869288 0.0151947334 3088.9354 + 91 -154.2417373168 0.210E-03 0.4287070215 0.0151886114 3130.0068 + 92 -154.2417499777 0.208E-03 0.4287825421 0.0151907873 3174.2919 + 93 -154.2417412809 0.206E-03 0.4287192698 0.0151891786 3183.3126 + 96 -154.2417453901 0.200E-03 0.4288193308 0.0151875333 3206.7224 + 97 -154.2417157677 0.200E-03 0.4286544195 0.0151825645 3279.4388 + 101 -154.2417505999 0.184E-03 0.4289152474 0.0151862072 3290.0448 + 103 -154.2417633172 0.184E-03 0.4290738657 0.0151853370 3360.0100 + 104 -154.2417652680 0.182E-03 0.4290708658 0.0151863866 3387.5778 + 107 -154.2418221516 0.186E-03 0.4294883648 0.0151942347 3422.0858 + 110 -154.2418123325 0.181E-03 0.4295539225 0.0151889919 3451.7120 + 111 -154.2417281194 0.179E-03 0.4290800842 0.0151725952 3454.6318 + 113 -154.2416866462 0.178E-03 0.4286860414 0.0151697955 3493.6651 + 114 -154.2416960977 0.177E-03 0.4287126190 0.0151722647 3518.6238 + 117 -154.2416878626 0.173E-03 0.4285748005 0.0151725318 3542.6669 + 119 -154.2416874161 0.170E-03 0.4285942804 0.0151708033 3570.5318 + 120 -154.2416799252 0.169E-03 0.4285468727 0.0151694265 3591.9778 + 122 -154.2416819002 0.166E-03 0.4286071035 0.0151688782 3619.7173 + 123 -154.2417006514 0.166E-03 0.4287793001 0.0151704912 3658.7588 + 124 -154.2416674527 0.168E-03 0.4285749755 0.0151649491 3673.4739 + 125 -154.2416680380 0.168E-03 0.4286663688 0.0151619165 3709.8608 + 126 -154.2416706419 0.166E-03 0.4286501980 0.0151634891 3723.4163 + 127 -154.2416783898 0.165E-03 0.4286644537 0.0151655425 3749.3108 + 128 -154.2417122461 0.167E-03 0.4289150963 0.0151702284 3782.8174 + 131 -154.2417263401 0.165E-03 0.4288971163 0.0151754288 3816.2659 + 134 -154.2417278172 0.161E-03 0.4289164049 0.0151756707 3839.9372 + 135 -154.2417367840 0.160E-03 0.4289998910 0.0151761860 3857.1745 + 137 -154.2417084737 0.159E-03 0.4288399726 0.0151709791 3882.6728 + 138 -154.2417319280 0.160E-03 0.4290695137 0.0151732203 3899.7238 + 141 -154.2417777619 0.153E-03 0.4294200057 0.0151785457 3951.3990 + 142 -154.2418015574 0.153E-03 0.4296252091 0.0151811071 3973.8262 + 143 -154.2418030442 0.152E-03 0.4296079178 0.0151821009 3979.8937 + 144 -154.2418077918 0.151E-03 0.4296270460 0.0151836873 3998.1354 + 147 -154.2417842291 0.149E-03 0.4294604431 0.0151798081 4039.1552 + 149 -154.2417948693 0.148E-03 0.4294762583 0.0151829258 4040.5939 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 13.707920 GB ] [ VIRT MEM : 17.968098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17325.242326 s ] [ CPU TIME: 1211996.804535 s ] <<<<< .. + +* Number of generators 3074367 + +.. >>>>> [ RES MEM : 13.707920 GB ] [ VIRT MEM : 17.968098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17325.248964 s ] [ CPU TIME: 1211996.811100 s ] <<<<< .. + +* Number of selectors 3074367 +* Number of comb teeth 100 +* pt2_n_tasks_max 308 +* Number of tasks 4867610 +* Number of fragmented tasks 69137 +* Number of threads for PT2 72 +* Memory (Gb) 28.85152179781348 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1869326463 0.343E-02 0.4286166034 0.0150593464 433.5770 + 4 -154.1879030422 0.259E-02 0.4342607439 0.0152429615 518.4044 + 5 -154.1880053875 0.195E-02 0.4363483701 0.0152212756 579.6448 + 6 -154.1872866456 0.175E-02 0.4320676530 0.0150955539 703.3326 + 7 -154.1869230136 0.151E-02 0.4297346794 0.0150446083 722.3506 + 8 -154.1868718261 0.131E-02 0.4300607384 0.0150327078 808.3816 + 9 -154.1868880733 0.115E-02 0.4304001723 0.0150246426 868.1203 + 10 -154.1866858026 0.105E-02 0.4293426565 0.0149781436 893.1904 + 11 -154.1866326274 0.952E-03 0.4293954834 0.0149606469 960.6547 + 12 -154.1866392881 0.867E-03 0.4290560429 0.0149755984 1021.6126 + 13 -154.1865256282 0.804E-03 0.4283765595 0.0149524922 1038.3640 + 14 -154.1865272969 0.744E-03 0.4279607660 0.0149660526 1133.8116 + 15 -154.1864752887 0.700E-03 0.4276897399 0.0149594045 1143.3956 + 16 -154.1865952936 0.665E-03 0.4281935347 0.0149831405 1155.2755 + 17 -154.1866665664 0.629E-03 0.4282804446 0.0150054727 1169.9500 + 18 -154.1867350872 0.596E-03 0.4289440918 0.0150088262 1253.3976 + 19 -154.1868930403 0.586E-03 0.4301213697 0.0150296001 1332.5115 + 20 -154.1868702333 0.556E-03 0.4301490817 0.0150223958 1383.7236 + 21 -154.1870146562 0.548E-03 0.4310668869 0.0150437327 1414.0001 + 22 -154.1870949156 0.524E-03 0.4313812481 0.0150647900 1469.3356 + 24 -154.1869368045 0.506E-03 0.4304843340 0.0150391230 1553.6178 + 25 -154.1869474670 0.486E-03 0.4305775879 0.0150382626 1565.6735 + 26 -154.1869198559 0.467E-03 0.4301446700 0.0150409165 1607.0644 + 27 -154.1869806732 0.453E-03 0.4303266983 0.0150573128 1727.4467 + 28 -154.1868860509 0.447E-03 0.4296794320 0.0150424363 1734.8545 + 29 -154.1869423615 0.435E-03 0.4299989308 0.0150512814 1816.5286 + 30 -154.1869032124 0.422E-03 0.4296975843 0.0150481523 1833.8442 + 31 -154.1869127580 0.408E-03 0.4298971964 0.0150446239 1856.8628 + 32 -154.1868962827 0.395E-03 0.4298899028 0.0150373200 1942.9276 + 33 -154.1868619763 0.376E-03 0.4293631983 0.0150399066 1960.7715 + 34 -154.1869262327 0.371E-03 0.4296485808 0.0150547225 2048.1227 + 35 -154.1869949427 0.366E-03 0.4303312782 0.0150608172 2076.5854 + 36 -154.1870499467 0.360E-03 0.4305871178 0.0150727761 2107.9107 + 37 -154.1870376394 0.351E-03 0.4302626792 0.0150780939 2152.0083 + 38 -154.1869712745 0.348E-03 0.4298943605 0.0150657624 2171.4326 + 39 -154.1870476303 0.347E-03 0.4303151076 0.0150789556 2191.0626 + 40 -154.1870323980 0.339E-03 0.4301931584 0.0150785430 2261.9875 + 41 -154.1870360963 0.330E-03 0.4301778733 0.0150788227 2308.0040 + 42 -154.1869975011 0.325E-03 0.4299327329 0.0150717662 2336.7256 + 43 -154.1869868123 0.317E-03 0.4297398394 0.0150756935 2418.4786 + 44 -154.1869915444 0.303E-03 0.4297940394 0.0150750237 2486.2416 + 45 -154.1869410956 0.300E-03 0.4295235236 0.0150673064 2505.8517 + 47 -154.1869477149 0.294E-03 0.4294948959 0.0150698163 2552.2567 + 48 -154.1869687499 0.289E-03 0.4295884285 0.0150755799 2584.7280 + 49 -154.1870339620 0.290E-03 0.4302474834 0.0150808465 2589.5216 + 50 -154.1869999979 0.286E-03 0.4299810611 0.0150767392 2720.5025 + 52 -154.1869634497 0.277E-03 0.4296750199 0.0150747883 2773.1806 + 54 -154.1868889086 0.274E-03 0.4291878692 0.0150620824 2780.1981 + 55 -154.1869082687 0.270E-03 0.4293810294 0.0150628528 2847.8324 + 56 -154.1868812390 0.266E-03 0.4292518770 0.0150563950 2878.1036 + 58 -154.1868245078 0.261E-03 0.4288927056 0.0150478090 2946.1491 + 60 -154.1867958567 0.257E-03 0.4287122353 0.0150425480 2947.8551 + 61 -154.1868379039 0.256E-03 0.4289790874 0.0150483343 2982.0506 + 63 -154.1868378703 0.248E-03 0.4290205983 0.0150490914 3042.8856 + 65 -154.1868317333 0.240E-03 0.4288713179 0.0150534204 3049.6076 + 67 -154.1868296436 0.233E-03 0.4287949925 0.0150555457 3121.2910 + 68 -154.1868265878 0.230E-03 0.4287978186 0.0150537041 3135.0733 + 69 -154.1869017992 0.230E-03 0.4292640791 0.0150668328 3186.4313 + 70 -154.1868690506 0.229E-03 0.4290506514 0.0150618496 3191.5059 + 73 -154.1868875417 0.225E-03 0.4292997621 0.0150616101 3214.8494 + 74 -154.1869355850 0.227E-03 0.4296399509 0.0150695522 3278.5976 + 75 -154.1869113088 0.225E-03 0.4294697547 0.0150658494 3292.0703 + 76 -154.1869614276 0.228E-03 0.4297135402 0.0150764533 3328.7736 + 77 -154.1869246547 0.228E-03 0.4294354210 0.0150719235 3380.5667 + 78 -154.1869285434 0.225E-03 0.4295716856 0.0150695684 3384.4816 + 79 -154.1869369297 0.222E-03 0.4296377322 0.0150712658 3423.1967 + 80 -154.1869451229 0.220E-03 0.4297262115 0.0150722753 3448.1646 + 81 -154.1869254259 0.218E-03 0.4296137879 0.0150684769 3474.7205 + 82 -154.1868979163 0.217E-03 0.4294670946 0.0150629718 3504.9176 + 83 -154.1868370057 0.223E-03 0.4290186701 0.0150544150 3514.8757 + 84 -154.1868341952 0.220E-03 0.4289757541 0.0150546228 3548.3045 + 85 -154.1868584545 0.219E-03 0.4290904767 0.0150591908 3572.9807 + 86 -154.1867671821 0.217E-03 0.4285713679 0.0150413756 3635.1064 + 87 -154.1867392302 0.216E-03 0.4284052898 0.0150361073 3672.0297 + 89 -154.1867341057 0.212E-03 0.4284583813 0.0150324973 3718.0865 + 91 -154.1867449424 0.207E-03 0.4285433559 0.0150337146 3731.0406 + 92 -154.1866976640 0.210E-03 0.4281736290 0.0150282452 3791.2816 + 93 -154.1866954077 0.208E-03 0.4281729891 0.0150273940 3859.8956 + 97 -154.1866541115 0.205E-03 0.4279537141 0.0150201404 3932.3735 + 100 -154.1866261144 0.203E-03 0.4278109234 0.0150141525 3954.3346 + 101 -154.1866206555 0.201E-03 0.4277773041 0.0150125289 3967.2623 + 103 -154.1866355154 0.198E-03 0.4279290442 0.0150128519 4063.0116 + 105 -154.1867308364 0.190E-03 0.4284882998 0.0150302518 4097.2496 + 107 -154.1867174832 0.186E-03 0.4284834724 0.0150257502 4135.7457 + 109 -154.1866983507 0.184E-03 0.4283821145 0.0150225922 4141.5596 + 110 -154.1866786177 0.183E-03 0.4282607873 0.0150186951 4157.1867 + 111 -154.1866849412 0.181E-03 0.4282987366 0.0150197254 4247.0156 + 113 -154.1866601310 0.179E-03 0.4281829233 0.0150143204 4265.2026 + 114 -154.1866539539 0.178E-03 0.4281211964 0.0150139949 4276.9574 + 115 -154.1866329816 0.177E-03 0.4279382092 0.0150120033 4379.6968 + 120 -154.1866433008 0.174E-03 0.4282023651 0.0150073325 4436.3696 + 122 -154.1866984229 0.177E-03 0.4284591729 0.0150191731 4463.5006 + 123 -154.1867055490 0.176E-03 0.4284670586 0.0150214112 4505.5825 + 124 -154.1867111685 0.175E-03 0.4284835768 0.0150230393 4545.4698 + 125 -154.1867083107 0.173E-03 0.4284810154 0.0150221698 4586.5283 + 126 -154.1867167592 0.172E-03 0.4285454581 0.0150234328 4638.4623 + 127 -154.1867105462 0.171E-03 0.4285578924 0.0150212787 4681.2963 + 131 -154.1866886945 0.169E-03 0.4283584260 0.0150188170 4697.5699 + 132 -154.1867031640 0.168E-03 0.4284483989 0.0150214837 4744.6960 + 133 -154.1866929480 0.167E-03 0.4284232443 0.0150189034 4756.0031 + 135 -154.1866945592 0.165E-03 0.4284083482 0.0150199877 4757.2599 + 136 -154.1866884878 0.164E-03 0.4283365873 0.0150201181 4827.1260 + 137 -154.1867028479 0.164E-03 0.4284658376 0.0150219619 4841.9486 + 138 -154.1867339800 0.166E-03 0.4287265712 0.0150252698 4859.8156 + 139 -154.1867335353 0.164E-03 0.4287288435 0.0150254114 4889.7309 + 141 -154.1867085092 0.163E-03 0.4286097950 0.0150205230 4905.4643 + 142 -154.1867203190 0.162E-03 0.4286487926 0.0150235661 4953.8950 + 143 -154.1867155423 0.161E-03 0.4286291030 0.0150224121 4975.0950 + 144 -154.1867142426 0.160E-03 0.4286401076 0.0150216150 5014.4126 + 145 -154.1866847796 0.155E-03 0.4283865936 0.0150193015 5065.8076 + 147 -154.1866829045 0.154E-03 0.4283687582 0.0150189332 5077.3545 + 148 -154.1866783696 0.153E-03 0.4283226799 0.0150184255 5123.2547 + 149 -154.1866721986 0.152E-03 0.4282672752 0.0150179565 5138.0951 + 151 -154.1866689247 0.156E-03 0.4282905310 0.0150166254 5157.5431 + 152 -154.1866859493 0.155E-03 0.4283528874 0.0150204436 5188.1897 +========== ================= =========== =============== =============== ================= + n_d = 9002440 + Using pt2-matching weight in selection + # PT2 weight 1.564326 0.6392531 + # Total weight 1.564326 1.492224 + +.. >>>>> [ RES MEM : 12.581169 GB ] [ VIRT MEM : 16.288082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22601.393162 s ] [ CPU TIME: 1587587.076004 s ] <<<<< .. + +* Number of generators 6204221 + +.. >>>>> [ RES MEM : 12.581169 GB ] [ VIRT MEM : 16.288082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22601.406779 s ] [ CPU TIME: 1587587.089534 s ] <<<<< .. + +* Number of selectors 6204221 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.171600 0.8535335 + # Total weight 1.171600 1.992424 +* Correlation ratio 0.8679124384332836 + +Summary at N_det = 6365687 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16408371 -154.10969999 +# Excit. (au) 0.00000000 0.05438371 +# Excit. (eV) 0.00000000 1.47985678 +# PT2 -0.07771116 0.00014778 -0.07698595 0.00015549 +# rPT2 -0.07654893 0.00014557 -0.07584670 0.00015318 +# +# E+PT2 -154.24179487 0.00014778 -154.18668595 0.00015549 +# E+rPT2 -154.24063263 0.00014557 -154.18554670 0.00015318 +# Excit. (au) 0.00000000 0.00020900 0.05510892 0.00021451 +# Excit. (eV) 0.00000000 0.00568711 1.49959068 0.00583718 +# ============ ============================= ============================= + + N_det = 6365687 + N_states = 2 + N_sop = 386829 + + * State 1 + < S^2 > = 1.562049158866118E-011 + E = -154.164083707108 + Variance = 0.429476258304396 + PT norm = 0.123219015560757 + PT2 = -7.771116223442115E-002 + rPT2 = -7.654892557763067E-002 + E+PT2 = -154.241794869342 +/- 1.477835569134917E-004 + E+rPT2 = -154.240632632686 +/- 1.455733278784708E-004 + + * State 2 + < S^2 > = 2.00000000356497 + E = -154.109699994328 + Variance = 0.428352887426948 + PT norm = 0.122557919530519 + PT2 = -7.698595499108785E-002 + rPT2 = -7.584670385064604E-002 + E+PT2 = -154.186685949319 +/- 1.554851562875891E-004 + E+rPT2 = -154.185546698179 +/- 1.531842607327712E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.438371278006571E-002 1.47985677928534 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.510892002339901E-002 1.49959068123083 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.508593450704780E-002 1.49896521322839 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.540946708510 + Vee = 148.609193226900 + Vecp = 0.000000000000000E+000 + T = 153.929097994461 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.171913988220 + Vee = 148.319351792162 + Vecp = 0.000000000000000E+000 + T = 153.904290421689 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -154.30444101 + -0.0941 -154.26892871 + -0.1330 -154.25988474 + -0.1783 -154.25741459 + -0.2128 -154.25630233 + -0.2747 -154.25462853 + -0.3413 -154.25359248 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0788 -154.21253963 0.09190138 2.50076492 + -0.0892 -154.22308267 0.04584604 1.24753485 + -0.1140 -154.22203641 0.03784833 1.02990587 + -0.1699 -154.21055051 0.04686408 1.27523708 + -0.2460 -154.20425067 0.05205166 1.41639828 + -0.3102 -154.20140487 0.05322366 1.44829012 + -0.3571 -154.19981396 0.05377852 1.46338858 + =========== =================== =================== =================== + +* Number of unique beta determinants 1350769 +* Number of unique alpha determinants 1350769 + +.. >>>>> [ RES MEM : 13.649715 GB ] [ VIRT MEM : 19.646759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24881.377802 s ] [ CPU TIME: 1745978.647127 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15368193 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.37185483425856 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1640837080 0.000000 0.862E-03 -154.1096999953 2.000000 0.863E-03 + 2 -154.1676010871 0.000000 0.986E-04 -154.1130952912 2.000000 0.649E-04 + 3 -154.1676861019 0.000000 0.178E-04 -154.1131595400 2.000000 0.940E-05 + 4 -154.1677201687 0.000000 0.604E-05 -154.1131775503 2.000000 0.243E-05 + 5 -154.1677356196 0.000000 0.167E-05 -154.1131826115 2.000000 0.254E-06 + 6 -154.1677394617 0.000000 0.525E-06 -154.1131834263 2.000000 0.480E-07 + 7 -154.1677409033 0.000000 0.130E-06 -154.1131835443 2.000000 0.396E-08 + 8 -154.1677411397 0.000000 0.223E-07 -154.1131835532 2.000000 0.355E-09 + 9 -154.1677411896 0.000000 0.461E-08 -154.1131835540 2.000000 0.331E-10 + 10 -154.1677412006 0.000000 0.515E-09 -154.1131835541 2.000000 0.307E-11 + 11 -154.1677412019 0.000000 0.464E-10 -154.1131835541 2.000000 0.559E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.380676 GB ] [ VIRT MEM : 38.360138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49721.150577 s ] [ CPU TIME: 3468349.447124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.808399 GB ] [ VIRT MEM : 20.724869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49722.771204 s ] [ CPU TIME: 3468357.278752 s ] <<<<< .. + +* Energy of state 1 -154.1677412019053 +* S^2 of state 1 0.5489720957802078E-11 +* Energy of state 2 -154.1131835540781 +* S^2 of state 2 1.999999953671329 +* Saved determinants 15368193 + Using pt2-matching weight in selection + # PT2 weight 1.171600 0.8535335 + # Total weight 1.171600 1.992669 + +.. >>>>> [ RES MEM : 13.518101 GB ] [ VIRT MEM : 18.347435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49967.156915 s ] [ CPU TIME: 3470830.217289 s ] <<<<< .. + +* Number of generators 14901079 + +.. >>>>> [ RES MEM : 13.518101 GB ] [ VIRT MEM : 18.347435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49967.190633 s ] [ CPU TIME: 3470832.639592 s ] <<<<< .. + +* Number of selectors 14901079 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1677412019053 +* PT2 Energy denominator -154.1131835540781 + +.. >>>>> [ RES MEM : 15.459385 GB ] [ VIRT MEM : 20.310165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49979.367750 s ] [ CPU TIME: 3471410.741372 s ] <<<<< .. + +* Number of generators 7615691 + +.. >>>>> [ RES MEM : 15.459385 GB ] [ VIRT MEM : 20.310165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49979.384310 s ] [ CPU TIME: 3471410.757838 s ] <<<<< .. + +* Number of selectors 7615691 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8607903 +* Number of fragmented tasks 27829 +* Number of threads for PT2 72 +* Memory (Gb) 27.73747138518840 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2422413781 0.140E-02 0.4147620376 0.0143762365 943.1543 + 4 -154.2431568804 0.129E-02 0.4211336632 0.0145243761 1135.5623 + 5 -154.2426195527 0.113E-02 0.4162784778 0.0144948236 1296.5745 + 6 -154.2427159691 0.917E-03 0.4164596081 0.0145444640 1431.0387 + 7 -154.2424400404 0.750E-03 0.4142839859 0.0145135347 1609.2003 + 8 -154.2425907201 0.664E-03 0.4157316339 0.0145350372 1811.1153 + 9 -154.2427550470 0.623E-03 0.4174696982 0.0145338388 1916.3896 + 10 -154.2427097489 0.557E-03 0.4180995721 0.0144959119 2011.8806 + 11 -154.2426468352 0.506E-03 0.4179050296 0.0144769093 2060.0143 + 12 -154.2427687074 0.478E-03 0.4179336870 0.0145188779 2197.6634 + 13 -154.2427858824 0.439E-03 0.4174671938 0.0145413386 2389.0139 + 14 -154.2427385244 0.407E-03 0.4178381037 0.0145204451 2472.9913 + 15 -154.2428449942 0.393E-03 0.4187285830 0.0145362179 2602.9513 + 17 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=============== =============== ================= + +.. >>>>> [ RES MEM : 16.340027 GB ] [ VIRT MEM : 20.994011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59360.843271 s ] [ CPU TIME: 4139647.605193 s ] <<<<< .. + +* Number of generators 7285660 + +.. >>>>> [ RES MEM : 16.340027 GB ] [ VIRT MEM : 20.994011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59360.859261 s ] [ CPU TIME: 4139647.621089 s ] <<<<< .. + +* Number of selectors 7285660 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9441179 +* Number of fragmented tasks 71348 +* Number of threads for PT2 72 +* Memory (Gb) 27.72115643396974 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.170E-03 0.4217425727 0.0144043556 12506.3473 + 163 -154.1880691070 0.170E-03 0.4216178860 0.0144016184 12612.4823 + 165 -154.1880963022 0.169E-03 0.4217621001 0.0144067785 12684.4470 + 168 -154.1880704014 0.167E-03 0.4216309776 0.0144015781 12786.4873 + 169 -154.1880469130 0.168E-03 0.4214607252 0.0143985812 12810.4533 + 170 -154.1880477671 0.167E-03 0.4214478989 0.0143992430 12896.5384 + 171 -154.1880429041 0.166E-03 0.4214133044 0.0143984068 12984.3759 + 172 -154.1880359205 0.165E-03 0.4213439896 0.0143980320 13078.6533 + 174 -154.1880175464 0.163E-03 0.4211852027 0.0143961152 13154.9024 + 175 -154.1880347597 0.163E-03 0.4213042147 0.0143987297 13238.7658 + 177 -154.1880453584 0.162E-03 0.4213883763 0.0143997329 13319.4725 + 180 -154.1880340284 0.159E-03 0.4213720387 0.0143957562 13333.1414 + 181 -154.1880527227 0.160E-03 0.4215148860 0.0143982793 13398.3113 + 182 -154.1880515100 0.159E-03 0.4214888470 0.0143988203 13478.8599 + 183 -154.1880423068 0.158E-03 0.4213907785 0.0143983870 13504.7416 + 185 -154.1880625225 0.158E-03 0.4215190438 0.0144020139 13540.8714 + 186 -154.1880653400 0.157E-03 0.4215511303 0.0144020679 13605.5094 + 187 -154.1880541288 0.156E-03 0.4214804783 0.0144003754 13644.6673 + 188 -154.1880532114 0.156E-03 0.4214618961 0.0144009082 13666.4699 + 189 -154.1880400218 0.155E-03 0.4213971129 0.0143985045 13702.5898 + 190 -154.1880252676 0.151E-03 0.4211745759 0.0144005089 13791.1263 + 191 -154.1880099952 0.151E-03 0.4211230825 0.0143969077 13849.7984 + 192 -154.1879985375 0.150E-03 0.4210272244 0.0143958311 13883.1666 + 193 -154.1879970893 0.149E-03 0.4210352833 0.0143952350 13899.1794 + 194 -154.1880030011 0.149E-03 0.4210630689 0.0143964321 13978.7735 + 195 -154.1880075690 0.148E-03 0.4210669321 0.0143977234 13983.3843 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.171600 0.8535335 + # Total weight 1.171600 1.992669 + +.. >>>>> [ RES MEM : 16.884148 GB ] [ VIRT MEM : 20.808357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73374.535629 s ] [ CPU TIME: 5140086.039448 s ] <<<<< .. + +* Number of generators 14901079 + +.. >>>>> [ RES MEM : 16.884148 GB ] [ VIRT MEM : 20.808357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73374.568620 s ] [ CPU TIME: 5140086.072306 s ] <<<<< .. + +* Number of selectors 14901079 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.053900 0.9488566 + # Total weight 1.053900 2.215211 + +Summary at N_det = 15368193 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16774120 -154.11318355 +# Excit. (au) 0.00000000 0.05455765 +# Excit. (eV) 0.00000000 1.48458979 +# PT2 -0.07490959 0.00014789 -0.07482401 0.00014809 +# rPT2 -0.07383867 0.00014578 -0.07376201 0.00014599 +# +# E+PT2 -154.24265079 0.00014789 -154.18800757 0.00014809 +# E+rPT2 -154.24157987 0.00014578 -154.18694556 0.00014599 +# Excit. (au) 0.00000000 0.00020915 0.05464322 0.00020930 +# Excit. (eV) 0.00000000 0.00569136 1.48691842 0.00569523 +# ============ ============================= ============================= + + N_det = 15368193 + N_states = 2 + N_sop = 676327 + + * State 1 + < S^2 > = 5.489720957802078E-012 + E = -154.167741201905 + Variance = 0.417316100850990 + PT norm = 0.120430401640980 + PT2 = -7.490959017370019E-002 + rPT2 = -7.383867234506529E-002 + E+PT2 = -154.242650792079 +/- 1.478938119861916E-004 + E+rPT2 = -154.241579874250 +/- 1.457795016604571E-004 + + * State 2 + < S^2 > = 1.99999995367133 + E = -154.113183554078 + Variance = 0.421066932120707 + PT norm = 0.119990513633912 + PT2 = -7.482401495771152E-002 + rPT2 = -7.376200994390450E-002 + E+PT2 = -154.188007569036 +/- 1.480949139033997E-004 + E+rPT2 = -154.186945564022 +/- 1.459929478277538E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.455764782720962E-002 1.48458979484300 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.464322304319830E-002 1.48691841598793 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.463431022837995E-002 1.48667588584872 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.542822717734 + Vee = 148.599586517115 + Vecp = 0.000000000000000E+000 + T = 153.936923218673 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.209817557416 + Vee = 148.337975662646 + Vecp = 0.000000000000000E+000 + T = 153.920086560651 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0765 -154.26738671 + -0.0801 -154.28878711 + -0.0941 -154.27064650 + -0.1330 -154.26127223 + -0.1783 -154.25854702 + -0.2128 -154.25734499 + -0.2747 -154.25566885 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0758 -154.23644115 0.03094556 0.84207178 + -0.0788 -154.22190112 0.06688599 1.82006120 + -0.0892 -154.22374769 0.04689881 1.27618203 + -0.1140 -154.22236700 0.03890523 1.05866560 + -0.1699 -154.21164563 0.04690138 1.27625216 + -0.2460 -154.20554590 0.05179909 1.40952566 + -0.3102 -154.20275531 0.05291355 1.43985149 + =========== =================== =================== =================== + +Wall time: 20:24:01 + diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.natorb.out new file mode 100644 index 0000000..2cd5e5f --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.natorb.out @@ -0,0 +1,265 @@ +Date: 26/01/2021 06:48:05 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.97:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041168 s ] [ CPU TIME: 0.030731 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056840 s ] [ CPU TIME: 0.031172 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.032049 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077389 s ] [ CPU TIME: 0.032999 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134558 s ] [ CPU TIME: 1.881982 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160326 s ] [ CPU TIME: 3.374371 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 15368193 +* Dimension of the psi arrays 15368193 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1350769 +* Number of unique alpha determinants 1350769 + Read psi_coef 15368193 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.175465 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.187202 s ] [ CPU TIME: 6066.834491 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 4.175892 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.216174 s ] [ CPU TIME: 6068.887976 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9849340311 9.9849340311 + 6 1.9806456598 11.9655796909 + 7 1.9785940621 13.9441737530 + 8 1.9757939964 15.9199677494 + 9 1.9750165979 17.8949843473 + 10 1.9713603658 19.8663447131 + 11 1.9645883006 21.8309330137 + 12 1.9638167283 23.7947497421 + 13 1.9386547210 25.7334044631 + 14 1.4515803892 27.1849848523 + 15 0.5293393667 27.7143242190 + 16 0.0472336606 27.7615578796 + 17 0.0247591207 27.7863170003 + 18 0.0196552259 27.8059722263 + 19 0.0161131148 27.8220853411 + 20 0.0149939185 27.8370792596 + 21 0.0145398685 27.8516191281 + 22 0.0128142572 27.8644333853 + 23 0.0121558403 27.8765892256 + 24 0.0090889469 27.8856781725 + 25 0.0074911136 27.8931692860 + 26 0.0071775013 27.9003467874 + 27 0.0067804847 27.9071272721 + 28 0.0065597323 27.9136870044 + 29 0.0064966271 27.9201836314 + 30 0.0064215156 27.9266051471 + 31 0.0060408922 27.9326460393 + 32 0.0053412905 27.9379873298 + 33 0.0045904014 27.9425777312 + 34 0.0044180199 27.9469957511 + 35 0.0041156513 27.9511114023 + 36 0.0035610264 27.9546724287 + 37 0.0030847161 27.9577571448 + 38 0.0029380716 27.9606952164 + 39 0.0027471411 27.9634423575 + 40 0.0027092500 27.9661516074 + 41 0.0025153948 27.9686670023 + 42 0.0021801418 27.9708471441 + 43 0.0021754874 27.9730226315 + 44 0.0017603216 27.9747829531 + 45 0.0017516063 27.9765345594 + 46 0.0016081038 27.9781426632 + 47 0.0014911810 27.9796338442 + 48 0.0013671182 27.9810009623 + 49 0.0012733639 27.9822743263 + 50 0.0011001559 27.9833744822 + 51 0.0010634642 27.9844379464 + 52 0.0009962287 27.9854341751 + 53 0.0008252644 27.9862594395 + 54 0.0008088989 27.9870683384 + 55 0.0008087151 27.9878770534 + 56 0.0007897563 27.9886668098 + 57 0.0007031746 27.9893699844 + 58 0.0006185221 27.9899885064 + 59 0.0005230395 27.9905115459 + 60 0.0005183597 27.9910299056 + 61 0.0004796730 27.9915095786 + 62 0.0004743656 27.9919839442 + 63 0.0004625790 27.9924465232 + 64 0.0004582674 27.9929047906 + 65 0.0004360991 27.9933408897 + 66 0.0003595275 27.9937004172 + 67 0.0003559629 27.9940563802 + 68 0.0003144066 27.9943707867 + 69 0.0003091564 27.9946799431 + 70 0.0003086697 27.9949886128 + 71 0.0003030672 27.9952916800 + 72 0.0002956470 27.9955873270 + 73 0.0002760834 27.9958634104 + 74 0.0002510917 27.9961145021 + 75 0.0002458464 27.9963603485 + 76 0.0002330422 27.9965933906 + 77 0.0002056802 27.9967990708 + 78 0.0001901702 27.9969892410 + 79 0.0001625732 27.9971518142 + 80 0.0001543679 27.9973061821 + 81 0.0001539063 27.9974600884 + 82 0.0001478923 27.9976079807 + 83 0.0001388951 27.9977468758 + 84 0.0001373429 27.9978842187 + 85 0.0001328704 27.9980170891 + 86 0.0001315453 27.9981486344 + 87 0.0001291805 27.9982778149 + 88 0.0001097084 27.9983875233 + 89 0.0001061765 27.9984936998 + 90 0.0001054790 27.9985991789 + 91 0.0001019147 27.9987010936 + 92 0.0000814174 27.9987825110 + 93 0.0000769252 27.9988594362 + 94 0.0000747426 27.9989341788 + 95 0.0000699717 27.9990041505 + 96 0.0000650576 27.9990692081 + 97 0.0000636174 27.9991328255 + 98 0.0000601184 27.9991929439 + 99 0.0000569010 27.9992498449 + 100 0.0000469082 27.9992967530 + 101 0.0000466334 27.9993433865 + 102 0.0000457545 27.9993891410 + 103 0.0000439172 27.9994330583 + 104 0.0000428909 27.9994759492 + 105 0.0000397074 27.9995156566 + 106 0.0000387635 27.9995544201 + 107 0.0000379944 27.9995924145 + 108 0.0000374945 27.9996299090 + 109 0.0000373104 27.9996672195 + 110 0.0000343759 27.9997015953 + 111 0.0000311457 27.9997327410 + 112 0.0000309923 27.9997637333 + 113 0.0000293992 27.9997931325 + 114 0.0000243848 27.9998175173 + 115 0.0000243205 27.9998418378 + 116 0.0000232356 27.9998650734 + 117 0.0000230269 27.9998881003 + 118 0.0000226206 27.9999107209 + 119 0.0000188267 27.9999295476 + 120 0.0000131471 27.9999426947 + 121 0.0000123954 27.9999550901 + 122 0.0000101650 27.9999652550 + 123 0.0000073405 27.9999725955 + 124 0.0000068628 27.9999794583 + 125 0.0000056789 27.9999851372 + 126 0.0000053217 27.9999904588 + 127 0.0000050521 27.9999955109 + 128 0.0000044891 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.362749 s ] [ CPU TIME: 6079.252729 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.363610 s ] [ CPU TIME: 6079.313480 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:54 + diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.nofci.out new file mode 100644 index 0000000..787105b --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.nofci.out @@ -0,0 +1,5044 @@ +Date: 26/01/2021 06:52:29 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.97:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000945 s ] [ CPU TIME: 0.128857 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002704 s ] [ CPU TIME: 0.228589 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023763 s ] [ CPU TIME: 1.486495 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032170 s ] [ CPU TIME: 1.989887 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020088 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042360 s ] [ CPU TIME: 2.592813 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045411 s ] [ CPU TIME: 2.783478 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050085 s ] [ CPU TIME: 3.046033 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054286 s ] [ CPU TIME: 3.290443 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057957 s ] [ CPU TIME: 3.538696 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059372 s ] [ CPU TIME: 3.637946 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137591 s ] [ CPU TIME: 7.756766 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141254 s ] [ CPU TIME: 8.001407 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144579 s ] [ CPU TIME: 8.222029 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147134 s ] [ CPU TIME: 8.392387 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 430.949336000000 s + wall time : 7.36264204978943 s ( x 58.5318874781268 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.260899 GB ] [ VIRT MEM : 5.412636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.471523 s ] [ CPU TIME: 435.098667 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 5.882353 % in 9.71976304054260 s 621.756145477295 MB + 77.20588 % in 14.0166409015656 s 628.844100952148 MB + Molecular integrals provided: + Size of MO map 628.844100952148 MB + Number of MO integrals: 34084896 + cpu time : 947.779354000000 s + wall time : 16.2874691486359 s ( x 58.1907075525838 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.306347 GB ] [ VIRT MEM : 6.626503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.711858 s ] [ CPU TIME: 1382.525397 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.306347 GB ] [ VIRT MEM : 6.626503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.713091 s ] [ CPU TIME: 1382.609714 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307938 GB ] [ VIRT MEM : 6.628002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.728047 s ] [ CPU TIME: 1383.361476 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.307938 GB ] [ VIRT MEM : 6.628002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.728659 s ] [ CPU TIME: 1383.404261 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.310959 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.816843 s ] [ CPU TIME: 1389.021588 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.311031 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.950094 s ] [ CPU TIME: 1398.351661 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.311031 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.950730 s ] [ CPU TIME: 1398.396467 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.311764 GB ] [ VIRT MEM : 6.633976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.952307 s ] [ CPU TIME: 1398.499798 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.956930 s ] [ CPU TIME: 1398.808583 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.957546 s ] [ CPU TIME: 1398.851738 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.958967 s ] [ CPU TIME: 1398.951996 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.959592 s ] [ CPU TIME: 1398.995971 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.347343 GB ] [ VIRT MEM : 6.679661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.973727 s ] [ CPU TIME: 1399.982778 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.347343 GB ] [ VIRT MEM : 6.679661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.975294 s ] [ CPU TIME: 1400.092750 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.004450 s ] [ CPU TIME: 1401.077503 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.005082 s ] [ CPU TIME: 1401.122389 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.027639 s ] [ CPU TIME: 1402.695030 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.045339 s ] [ CPU TIME: 1403.931465 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.222944 s ] [ CPU TIME: 1526.286836 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.223562 s ] [ CPU TIME: 1526.326642 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.224153 s ] [ CPU TIME: 1526.364450 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.250207 s ] [ CPU TIME: 1528.062620 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.250476 s ] [ CPU TIME: 1528.081181 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.251135 s ] [ CPU TIME: 1528.125345 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263336 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.259848 s ] [ CPU TIME: 1528.714092 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263336 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.260443 s ] [ CPU TIME: 1528.754718 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.263573 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.261631 s ] [ CPU TIME: 1528.829287 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263573 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.262845 s ] [ CPU TIME: 1528.913215 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.263898 s ] [ CPU TIME: 1528.985974 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.264704 s ] [ CPU TIME: 1529.042146 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.265631 s ] [ CPU TIME: 1529.106367 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.266189 s ] [ CPU TIME: 1529.145305 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.266464 s ] [ CPU TIME: 1529.164696 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6612409438 0.000000 0.102E-11 -153.6458925852 2.000000 0.408E-10 + 2 -153.6612409438 0.000000 0.346E-12 -153.6458925852 2.000000 0.151E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.266804 GB ] [ VIRT MEM : 8.679104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.337962 s ] [ CPU TIME: 1534.286342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.267002 GB ] [ VIRT MEM : 8.679104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.338837 s ] [ CPU TIME: 1534.348998 s ] <<<<< .. + +* Energy of state 1 -153.6612409438181 +* S^2 of state 1 0.1546183659432019E-11 +* Energy of state 2 -153.6458925852348 +* S^2 of state 2 1.999999948296127 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.469772 s ] [ CPU TIME: 1541.839473 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.106963 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.470666 s ] [ CPU TIME: 1541.903006 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.472736 s ] [ CPU TIME: 1542.049686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.473069 s ] [ CPU TIME: 1542.073782 s ] <<<<< .. + +* Number of generators 703 + +.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.473341 s ] [ CPU TIME: 1542.093204 s ] <<<<< .. + +* Number of selectors 703 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6612409438181 +* PT2 Energy denominator -153.6458925852348 + +.. >>>>> [ RES MEM : 3.271732 GB ] [ VIRT MEM : 8.690006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.481768 s ] [ CPU TIME: 1542.688945 s ] <<<<< .. + +* Number of generators 339 + +.. >>>>> [ RES MEM : 3.271732 GB ] [ VIRT MEM : 8.690006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.482055 s ] [ CPU TIME: 1542.709774 s ] <<<<< .. + +* Number of selectors 339 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 339 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258638817816972E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.277061 GB ] [ VIRT MEM : 8.699650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.522046 s ] [ CPU TIME: 1544.924441 s ] <<<<< .. + + 3 -154.2819352237 0.157 1.4601773347 0.3574628812 13.2022 + 338 -154.4168610910 0.00 1.6379877232 0.4738550053 13.2096 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.305737 GB ] [ VIRT MEM : 8.723110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.717898 s ] [ CPU TIME: 2489.359807 s ] <<<<< .. + +* Number of generators 367 + +.. >>>>> [ RES MEM : 3.305737 GB ] [ VIRT MEM : 8.723110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.718180 s ] [ CPU TIME: 2489.380605 s ] <<<<< .. + +* Number of selectors 367 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 367 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258777234703302E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1680435816 0.183 1.4226615102 0.2413272998 1.9010 + 349 -154.3158442511 0.295E-02 1.5838722083 0.3332825812 2.9460 + 366 -154.3171920360 0.00 1.5851791160 0.3338274787 3.1352 +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.106963 + +.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.878500 s ] [ CPU TIME: 2712.419771 s ] <<<<< .. + +* Number of generators 703 + +.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.878797 s ] [ CPU TIME: 2712.442242 s ] <<<<< .. + +* Number of selectors 703 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.037681 0.9636874 + # Total weight 1.037681 2.030454 +* Correlation ratio 0.2729684319930382E-03 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66124094 -153.64589259 +# Excit. (au) 0.00000000 0.01534836 +# Excit. (eV) 0.00000000 0.41765027 +# PT2 -0.75562015 0.00000000 -0.67129945 0.00000000 +# rPT2 -0.51268282 0.00000000 -0.50328806 0.00000000 +# +# E+PT2 -154.41686109 0.00000000 -154.31719204 0.00000000 +# E+rPT2 -154.17392377 0.00000000 -154.14918065 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09966905 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.71213419 0.00000000 +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 1.546183659432019E-012 + E = -153.661240943818 + Variance = 1.63798772318679 + PT norm = 0.688371269976617 + PT2 = -0.755620147210625 + rPT2 = -0.512682824618721 + E+PT2 = -154.416861091029 +/- 0.000000000000000E+000 + E+rPT2 = -154.173923768437 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999994829613 + E = -153.645892585235 + Variance = 1.58517911598870 + PT norm = 0.577778053189586 + PT2 = -0.671299450801769 + rPT2 = -0.503288064984321 + E+PT2 = -154.317192036037 +/- 0.000000000000000E+000 + E+rPT2 = -154.149180650219 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.534835858331007E-002 0.417650273203475 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.966905499216583E-002 2.71213418825616 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 2.474311821768538E-002 0.673294803964211 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.882164 s ] [ CPU TIME: 2712.682942 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.101421266220 + Vee = 149.171222183650 + Vecp = 0.000000000000000E+000 + T = 153.430386358712 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.305543979081 + Vee = 149.145743063089 + Vecp = 0.000000000000000E+000 + T = 153.675336550716 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.910862 s ] [ CPU TIME: 2714.711320 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.913824 s ] [ CPU TIME: 2714.909328 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.916640 s ] [ CPU TIME: 2715.101070 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.122304 s ] [ CPU TIME: 2729.752279 s ] <<<<< .. + +* Number of unique alpha determinants 1789 +* Number of unique beta determinants 1789 + +.. >>>>> [ RES MEM : 3.321472 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.172719 s ] [ CPU TIME: 2733.314586 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5516 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1272489875555038E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6612613586 0.000021 0.308E+00 -153.6459872275 1.999989 0.156E+00 + 2 -153.8773983681 0.000379 0.127E-01 -153.8237837737 2.000024 0.103E-01 + 3 -153.8894477826 0.000068 0.555E-03 -153.8320785730 2.000002 0.396E-03 + 4 -153.8901737119 0.000005 0.649E-04 -153.8326182813 2.000000 0.322E-04 + 5 -153.8902573595 0.000000 0.116E-04 -153.8326605783 2.000000 0.333E-05 + 6 -153.8902739383 0.000000 0.251E-05 -153.8326658384 2.000000 0.751E-06 + 7 -153.8902773408 0.000000 0.354E-06 -153.8326668478 2.000000 0.175E-06 + 8 -153.8902778700 0.000000 0.434E-07 -153.8326671185 2.000000 0.384E-07 + 9 -153.8902779388 0.000000 0.795E-08 -153.8326671787 2.000000 0.756E-08 + 10 -153.8902779504 0.000000 0.133E-08 -153.8326671911 2.000000 0.166E-08 + 11 -153.8902779528 0.000000 0.278E-09 -153.8326671934 2.000000 0.285E-09 + 12 -153.8902779533 0.000000 0.755E-10 -153.8326671938 2.000000 0.476E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.333893 GB ] [ VIRT MEM : 8.873089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.715392 s ] [ CPU TIME: 2771.737568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.330681 GB ] [ VIRT MEM : 8.869373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.716305 s ] [ CPU TIME: 2771.802116 s ] <<<<< .. + +* Energy of state 1 -153.8902779533354 +* S^2 of state 1 0.3952941587301919E-10 +* Energy of state 2 -153.8326671937987 +* S^2 of state 2 1.999999971362878 +* Saved determinants 5516 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.037681 0.9636874 + # Total weight 1.037681 1.907685 + +.. >>>>> [ RES MEM : 3.331081 GB ] [ VIRT MEM : 8.869377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.918068 s ] [ CPU TIME: 2781.958559 s ] <<<<< .. + +* Number of generators 3920 + +.. >>>>> [ RES MEM : 3.331081 GB ] [ VIRT MEM : 8.869377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.918359 s ] [ CPU TIME: 2781.980383 s ] <<<<< .. + +* Number of selectors 3920 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8902779533354 +* PT2 Energy denominator -153.8326671937987 + +.. >>>>> [ RES MEM : 3.330021 GB ] [ VIRT MEM : 8.871853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.929971 s ] [ CPU TIME: 2782.811490 s ] <<<<< .. + +* Number of generators 1285 + +.. >>>>> [ RES MEM : 3.330021 GB ] [ VIRT MEM : 8.871853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.930253 s ] [ CPU TIME: 2782.832525 s ] <<<<< .. + +* Number of selectors 1285 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* Number of tasks 1285 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7802412640303373E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2656773163 0.348E-03 1.1586679486 0.1318318972 14.7199 + 520 -154.2656109942 0.00 1.1586460079 0.1317993733 14.7331 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.405190 GB ] [ VIRT MEM : 8.937309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.694768 s ] [ CPU TIME: 3828.142795 s ] <<<<< .. + +* Number of generators 2637 + +.. >>>>> [ RES MEM : 3.405190 GB ] [ VIRT MEM : 8.937309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.695058 s ] [ CPU TIME: 3828.164420 s ] <<<<< .. + +* Number of selectors 2637 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 2637 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7809123020619153E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2103628909 0.555E-03 1.1577816290 0.1351761687 4.3012 + 7 -154.2100615406 0.286E-03 1.1563890906 0.1351075347 5.3253 +========== ================= =========== =============== =============== ================= + n_d = 7800 + Using pt2-matching weight in selection + # PT2 weight 1.037681 0.9636874 + # Total weight 1.037681 1.907685 + +.. >>>>> [ RES MEM : 3.405701 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.056158 s ] [ CPU TIME: 4207.404354 s ] <<<<< .. + +* Number of generators 3920 + +.. >>>>> [ RES MEM : 3.405701 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.056448 s ] [ CPU TIME: 4207.426212 s ] <<<<< .. + +* Number of selectors 3920 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.032385 0.9686307 + # Total weight 1.032385 1.917470 +* Correlation ratio 0.4086593304064615 + +Summary at N_det = 5516 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.89027795 -153.83266719 +# Excit. (au) 0.00000000 0.05761076 +# Excit. (eV) 0.00000000 1.56766923 +# PT2 -0.37533304 0.00000000 -0.37739435 0.00028637 +# rPT2 -0.33162507 0.00000000 -0.33247453 0.00025229 +# +# E+PT2 -154.26561099 0.00000000 -154.21006154 0.00028637 +# E+rPT2 -154.22190302 0.00000000 -154.16514173 0.00025229 +# Excit. (au) 0.00000000 0.00000000 0.05554945 0.00028637 +# Excit. (eV) 0.00000000 0.00000000 1.51157821 0.00779265 +# ============ ============================= ============================= + + N_det = 5516 + N_states = 2 + N_sop = 1644 + + * State 1 + < S^2 > = 3.952941587301919E-011 + E = -153.890277953335 + Variance = 1.15864600785113 + PT norm = 0.363041834065834 + PT2 = -0.375333040875972 + rPT2 = -0.331625065127592 + E+PT2 = -154.265610994211 +/- 0.000000000000000E+000 + E+rPT2 = -154.221903018463 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999997136288 + E = -153.832667193799 + Variance = 1.15638909057948 + PT norm = 0.367569768491439 + PT2 = -0.377394346837688 + rPT2 = -0.332474532410260 + E+PT2 = -154.210061540636 +/- 2.863745249122722E-004 + E+rPT2 = -154.165141726209 +/- 2.522884538738666E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.761075953671480E-002 1.56766922856056 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.554945357499907E-002 1.51157821443722 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.676129225403770E-002 1.54455403739782 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.842927542421 + Vee = 149.221789662609 + Vecp = 0.000000000000000E+000 + T = 153.892288146436 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.378763144866 + Vee = 148.871249130556 + Vecp = 0.000000000000000E+000 + T = 153.836275040471 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5127 -154.30978173 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5033 -154.19620865 0.11357307 3.09048198 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3173 +* Number of unique beta determinants 3173 + +.. >>>>> [ RES MEM : 3.407612 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.171579 s ] [ CPU TIME: 4215.629035 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13336 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2718435972929001E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8903010975 0.000022 0.429E-01 -153.8326875236 2.000001 0.453E-01 + 2 -153.9820912035 0.000011 0.358E-02 -153.9253727952 2.000003 0.462E-02 + 3 -153.9842120834 0.000003 0.286E-03 -153.9281501460 2.000000 0.268E-03 + 4 -153.9844833057 0.000000 0.118E-04 -153.9284690864 2.000000 0.149E-04 + 5 -153.9845016010 0.000000 0.112E-05 -153.9284915708 2.000000 0.116E-05 + 6 -153.9845036327 0.000000 0.174E-06 -153.9284935683 2.000000 0.115E-06 + 7 -153.9845040195 0.000000 0.442E-07 -153.9284937794 2.000000 0.225E-07 + 8 -153.9845040935 0.000000 0.897E-08 -153.9284938135 2.000000 0.601E-08 + 9 -153.9845041097 0.000000 0.160E-08 -153.9284938228 2.000000 0.105E-08 + 10 -153.9845041126 0.000000 0.266E-09 -153.9284938245 2.000000 0.194E-09 + 11 -153.9845041130 0.000000 0.448E-10 -153.9284938248 2.000000 0.368E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.425274 GB ] [ VIRT MEM : 8.952312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.877616 s ] [ CPU TIME: 4266.338229 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.420494 GB ] [ VIRT MEM : 8.946342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.878631 s ] [ CPU TIME: 4266.412032 s ] <<<<< .. + +* Energy of state 1 -153.9845041129531 +* S^2 of state 1 0.1718982816757291E-10 +* Energy of state 2 -153.9284938248111 +* S^2 of state 2 1.999999976050594 +* Saved determinants 13336 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.032385 0.9686307 + # Total weight 1.032385 1.914513 + +.. >>>>> [ RES MEM : 3.420856 GB ] [ VIRT MEM : 8.943356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.267040 s ] [ CPU TIME: 4284.462374 s ] <<<<< .. + +* Number of generators 11671 + +.. >>>>> [ RES MEM : 3.420856 GB ] [ VIRT MEM : 8.943356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.267353 s ] [ CPU TIME: 4284.485718 s ] <<<<< .. + +* Number of selectors 11671 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9845041129531 +* PT2 Energy denominator -153.9284938248111 + +.. >>>>> [ RES MEM : 3.416313 GB ] [ VIRT MEM : 8.939640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.281971 s ] [ CPU TIME: 4285.519705 s ] <<<<< .. + +* Number of generators 3487 + +.. >>>>> [ RES MEM : 3.416313 GB ] [ VIRT MEM : 8.939640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.282261 s ] [ CPU TIME: 4285.541035 s ] <<<<< .. + +* Number of selectors 3487 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 3487 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1636812928691506 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2516516403 0.491E-03 0.9381858702 0.0817142718 19.2127 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.647087 GB ] [ VIRT MEM : 9.144646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.210688 s ] [ CPU TIME: 5690.894805 s ] <<<<< .. + +* Number of generators 8195 + +.. >>>>> [ RES MEM : 3.647087 GB ] [ VIRT MEM : 9.144646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.210987 s ] [ CPU TIME: 5690.917451 s ] <<<<< .. + +* Number of selectors 8195 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 +* Number of tasks 8195 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1639142395928502 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1977763235 0.993E-03 0.9431859587 0.0826540265 9.6490 + 12 -154.1969204193 0.364E-03 0.9392027127 0.0824626994 11.3948 + 14 -154.1971261652 0.341E-03 0.9398883153 0.0825220825 12.6716 +========== ================= =========== =============== =============== ================= + n_d = 18859 + Using pt2-matching weight in selection + # PT2 weight 1.032385 0.9686307 + # Total weight 1.032385 1.914513 + +.. >>>>> [ RES MEM : 3.670586 GB ] [ VIRT MEM : 9.161682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.933626 s ] [ CPU TIME: 6590.247497 s ] <<<<< .. + +* Number of generators 11671 + +.. >>>>> [ RES MEM : 3.670586 GB ] [ VIRT MEM : 9.161682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.933931 s ] [ CPU TIME: 6590.270406 s ] <<<<< .. + +* Number of selectors 11671 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.022336 0.9781523 + # Total weight 1.022336 1.933332 +* Correlation ratio 0.5670292058950349 + +Summary at N_det = 13336 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98450411 -153.92849382 +# Excit. (au) 0.00000000 0.05601029 +# Excit. (eV) 0.00000000 1.52411817 +# PT2 -0.26712987 0.00001897 -0.26863234 0.00034076 +# rPT2 -0.24694340 0.00001754 -0.24815414 0.00031479 +# +# E+PT2 -154.25163398 0.00001897 -154.19712617 0.00034076 +# E+rPT2 -154.23144751 0.00001754 -154.17664797 0.00031479 +# Excit. (au) 0.00000000 0.00002683 0.05450782 0.00034129 +# Excit. (eV) 0.00000000 0.00073017 1.48323383 0.00928699 +# ============ ============================= ============================= + + N_det = 13336 + N_states = 2 + N_sop = 2630 + + * State 1 + < S^2 > = 1.718982816757291E-011 + E = -153.984504112953 + Variance = 0.937453939195692 + PT norm = 0.285911395556265 + PT2 = -0.267129869174719 + rPT2 = -0.246943400380191 + E+PT2 = -154.251633982128 +/- 1.897409649969702E-005 + E+rPT2 = -154.231447513333 +/- 1.754026205775013E-005 + + * State 2 + < S^2 > = 1.99999997605059 + E = -153.928493824811 + Variance = 0.939888315346015 + PT norm = 0.287266570394609 + PT2 = -0.268632340427377 + rPT2 = -0.248154143715349 + E+PT2 = -154.197126165239 +/- 3.407625502186668E-004 + E+rPT2 = -154.176647968526 +/- 3.147857727228221E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.601028814197662E-002 1.52411816662528 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.450781688931838E-002 1.48323382542703 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.479954480682636E-002 1.49117214950168 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.887652602184 + Vee = 149.106771988787 + Vecp = 0.000000000000000E+000 + T = 153.957804720404 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.518878334191 + Vee = 148.824891806580 + Vecp = 0.000000000000000E+000 + T = 153.926920922759 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3316 -154.25928058 + -0.5127 -154.29061703 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3325 -154.21051074 0.04876984 1.32709544 + -0.5033 -154.20180581 0.08881122 2.41667730 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6175 +* Number of unique beta determinants 6175 + +.. >>>>> [ RES MEM : 3.675877 GB ] [ VIRT MEM : 9.164459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.179516 s ] [ CPU TIME: 6607.628891 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32202 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6107288599014282E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9845053259 0.000001 0.281E-01 -153.9284998056 2.000001 0.280E-01 + 2 -154.0580544263 0.000004 0.215E-02 -154.0031950794 2.000003 0.149E-02 + 3 -154.0595087147 0.000001 0.197E-03 -154.0045470448 2.000000 0.162E-03 + 4 -154.0597178219 0.000000 0.832E-05 -154.0047023028 2.000000 0.554E-05 + 5 -154.0597304677 0.000000 0.954E-06 -154.0047113730 2.000000 0.341E-06 + 6 -154.0597318348 0.000000 0.805E-07 -154.0047120032 2.000000 0.268E-07 + 7 -154.0597319928 0.000000 0.702E-08 -154.0047120545 2.000000 0.248E-08 + 8 -154.0597320079 0.000000 0.113E-08 -154.0047120599 2.000000 0.417E-09 + 9 -154.0597320100 0.000000 0.207E-09 -154.0047120606 2.000000 0.890E-10 + 10 -154.0597320104 0.000000 0.288E-10 -154.0047120608 2.000000 0.137E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.731361 GB ] [ VIRT MEM : 9.559025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.056643 s ] [ CPU TIME: 6741.784359 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.715553 GB ] [ VIRT MEM : 9.537167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.059071 s ] [ CPU TIME: 6741.959497 s ] <<<<< .. + +* Energy of state 1 -154.0597320103868 +* S^2 of state 1 0.7188572256374582E-12 +* Energy of state 2 -154.0047120607718 +* S^2 of state 2 1.999999987340221 +* Saved determinants 32202 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.022336 0.9781523 + # Total weight 1.022336 1.941258 + +.. >>>>> [ RES MEM : 3.708424 GB ] [ VIRT MEM : 9.525520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.877218 s ] [ CPU TIME: 6782.054147 s ] <<<<< .. + +* Number of generators 30414 + +.. >>>>> [ RES MEM : 3.708424 GB ] [ VIRT MEM : 9.525520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.877612 s ] [ CPU TIME: 6782.082765 s ] <<<<< .. + +* Number of selectors 30414 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0597320103868 +* PT2 Energy denominator -154.0047120607718 + +.. >>>>> [ RES MEM : 3.711872 GB ] [ VIRT MEM : 9.528408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.902570 s ] [ CPU TIME: 6783.874192 s ] <<<<< .. + +* Number of generators 8661 + +.. >>>>> [ RES MEM : 3.711872 GB ] [ VIRT MEM : 9.528408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.902872 s ] [ CPU TIME: 6783.897225 s ] <<<<< .. + +* Number of selectors 8661 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* Number of tasks 8661 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3703236634656787 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2497056306 0.824E-03 0.7467141207 0.0515888695 30.2371 + 51 -154.2491402445 0.559E-04 0.7438290251 0.0514852725 31.4239 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.150402 GB ] [ VIRT MEM : 9.881630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.130611 s ] [ CPU TIME: 9060.623032 s ] <<<<< .. + +* Number of generators 21782 + +.. >>>>> [ RES MEM : 4.150402 GB ] [ VIRT MEM : 9.881630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.130941 s ] [ CPU TIME: 9060.647461 s ] <<<<< .. + +* Number of selectors 21782 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 22556 +* Number of fragmented tasks 387 +* Number of threads for PT2 72 +* Memory (Gb) 0.3710491103678942 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1967313525 0.543E-03 0.7507280896 0.0524567127 7.7766 + 4 -154.1963025904 0.685E-03 0.7490186044 0.0523454149 8.9266 + 5 -154.1959911108 0.604E-03 0.7481816465 0.0522470687 10.4296 + 6 -154.1959231951 0.482E-03 0.7473963582 0.0522555422 12.0265 + 7 -154.1960354135 0.420E-03 0.7477890947 0.0522815040 13.3619 + 8 -154.1960006284 0.367E-03 0.7474220504 0.0522883985 15.0361 + 12 -154.1959387176 0.315E-03 0.7474480221 0.0522604603 16.2271 +========== ================= =========== =============== =============== ================= + n_d = 45540 + Using pt2-matching weight in selection + # PT2 weight 1.022336 0.9781523 + # Total weight 1.022336 1.941258 + +.. >>>>> [ RES MEM : 4.085865 GB ] [ VIRT MEM : 9.815063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.372656 s ] [ CPU TIME: 10359.299030 s ] <<<<< .. + +* Number of generators 30414 + +.. >>>>> [ RES MEM : 4.085865 GB ] [ VIRT MEM : 9.815063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.373011 s ] [ CPU TIME: 10359.325292 s ] <<<<< .. + +* Number of selectors 30414 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.9675488 1.033540 + # Total weight 0.9675488 2.051181 +* Correlation ratio 0.6887603137029291 + +Summary at N_det = 32202 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.05973201 -154.00471206 +# Excit. (au) 0.00000000 0.05501995 +# Excit. (eV) 0.00000000 1.49716967 +# PT2 -0.18940914 0.00005314 -0.19127244 0.00027804 +# rPT2 -0.18013495 0.00005054 -0.18177176 0.00026423 +# +# E+PT2 -154.24914115 0.00005314 -154.19598450 0.00027804 +# E+rPT2 -154.23986696 0.00005054 -154.18648382 0.00026423 +# Excit. (au) 0.00000000 0.00007515 0.05315665 0.00028307 +# Excit. (eV) 0.00000000 0.00204486 1.44646656 0.00770278 +# ============ ============================= ============================= + + N_det = 32202 + N_states = 2 + N_sop = 4877 + + * State 1 + < S^2 > = 7.188572256374582E-013 + E = -154.059732010387 + Variance = 0.743853063220184 + PT norm = 0.226902333286861 + PT2 = -0.189409136100923 + rPT2 = -0.180134947956868 + E+PT2 = -154.249141146488 +/- 5.313719117957312E-005 + E+rPT2 = -154.239866958344 +/- 5.053539319563946E-005 + + * State 2 + < S^2 > = 1.99999998734022 + E = -154.004712060772 + Variance = 0.747711754241387 + PT norm = 0.228619956199871 + PT2 = -0.191272440258790 + rPT2 = -0.181771760325271 + E+PT2 = -154.195984501031 +/- 2.780397694268374E-004 + E+rPT2 = -154.186483821097 +/- 2.642292755860113E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.501994961502987E-002 1.49716967215936 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.315664545716292E-002 1.44646656365624 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.338313724664090E-002 1.45262972157573 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.868513667877 + Vee = 148.982732663145 + Vecp = 0.000000000000000E+000 + T = 153.987477214305 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.517165832130 + Vee = 148.704873194586 + Vecp = 0.000000000000000E+000 + T = 153.969008796732 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2469 -154.26256822 + -0.3316 -154.26099693 + -0.5127 -154.28071329 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2482 -154.21341687 0.04915135 1.33747683 + -0.3325 -154.21202290 0.04897404 1.33265196 + -0.5033 -154.20561842 0.07509487 2.04343619 + =========== =================== =================== =================== + +* Number of unique alpha determinants 12687 +* Number of unique beta determinants 12687 + +.. >>>>> [ RES MEM : 4.085266 GB ] [ VIRT MEM : 9.804192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.984295 s ] [ CPU TIME: 10402.999792 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77744 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1407082974910736 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0597343196 0.000002 0.170E-01 -154.0047154093 2.000000 0.185E-01 + 2 -154.1127748692 0.000002 0.761E-03 -154.0618281220 2.000001 0.804E-03 + 3 -154.1137670282 0.000000 0.151E-03 -154.0629637809 2.000000 0.131E-03 + 4 -154.1138859234 0.000000 0.655E-05 -154.0630798985 2.000000 0.596E-05 + 5 -154.1138963243 0.000000 0.542E-06 -154.0630900462 2.000000 0.473E-06 + 6 -154.1138972942 0.000000 0.669E-07 -154.0630908996 2.000000 0.359E-07 + 7 -154.1138974221 0.000000 0.784E-08 -154.0630909846 2.000000 0.541E-08 + 8 -154.1138974393 0.000000 0.974E-09 -154.0630909961 2.000000 0.112E-08 + 9 -154.1138974416 0.000000 0.181E-09 -154.0630909981 2.000000 0.220E-09 + 10 -154.1138974420 0.000000 0.378E-10 -154.0630909985 2.000000 0.297E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.165367 GB ] [ VIRT MEM : 9.899944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.066446 s ] [ CPU TIME: 10768.006284 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.127304 GB ] [ VIRT MEM : 9.847202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.071812 s ] [ CPU TIME: 10768.392594 s ] <<<<< .. + +* Energy of state 1 -154.1138974420029 +* S^2 of state 1 0.3028530524993346E-11 +* Energy of state 2 -154.0630909985044 +* S^2 of state 2 1.999999935461879 +* Saved determinants 77744 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9675488 1.033540 + # Total weight 0.9675488 2.055111 + +.. >>>>> [ RES MEM : 4.100048 GB ] [ VIRT MEM : 9.815670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.425060 s ] [ CPU TIME: 10816.099113 s ] <<<<< .. + +* Number of generators 75468 + +.. >>>>> [ RES MEM : 4.100048 GB ] [ VIRT MEM : 9.815670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.425554 s ] [ CPU TIME: 10816.134140 s ] <<<<< .. + +* Number of selectors 75468 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.1138974420029 +* PT2 Energy denominator -154.0630909985044 + +.. >>>>> [ RES MEM : 4.121231 GB ] [ VIRT MEM : 9.836647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.481251 s ] [ CPU TIME: 10820.134695 s ] <<<<< .. + +* Number of generators 20529 + +.. >>>>> [ RES MEM : 4.121231 GB ] [ VIRT MEM : 9.836647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.481605 s ] [ CPU TIME: 10820.160690 s ] <<<<< .. + +* Number of selectors 20529 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21129 +* Number of fragmented tasks 300 +* Number of threads for PT2 72 +* Memory (Gb) 0.8691970625147224 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2504729342 0.469E-03 0.5888829019 0.0337624450 17.5913 + 12 -154.2497614486 0.296E-03 0.5843919720 0.0336678120 19.8388 + 14 -154.2499943487 0.317E-03 0.5856700640 0.0337110786 22.1089 + 18 -154.2500478969 0.286E-03 0.5858514257 0.0337239816 24.0279 + 20 -154.2499921851 0.220E-03 0.5851554704 0.0337334963 26.8239 + 23 -154.2498983179 0.180E-03 0.5846990062 0.0337125058 27.9107 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.928955 GB ] [ VIRT MEM : 10.474056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.208315 s ] [ CPU TIME: 12995.748959 s ] <<<<< .. + +* Number of generators 55046 + +.. >>>>> [ RES MEM : 4.928955 GB ] [ VIRT MEM : 10.474056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.208793 s ] [ CPU TIME: 12995.783474 s ] <<<<< .. + +* Number of selectors 55046 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 62431 +* Number of fragmented tasks 5517 +* Number of threads for PT2 72 +* Memory (Gb) 0.8710186199098825 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1981334145 0.116E-02 0.5836980474 0.0332185545 12.2006 + 4 -154.1981140698 0.823E-03 0.5836700560 0.0332131818 16.1387 + 6 -154.1977479232 0.590E-03 0.5817411523 0.0331420179 17.4919 + 7 -154.1976252498 0.511E-03 0.5810317719 0.0331234046 19.9041 + 8 -154.1976062937 0.408E-03 0.5805326956 0.0331341647 22.9440 + 11 -154.1975302618 0.351E-03 0.5801765018 0.0331175618 24.3832 + 12 -154.1976024271 0.328E-03 0.5806196805 0.0331278054 27.6967 + 15 -154.1975236821 0.321E-03 0.5808641136 0.0330902690 32.7013 + 18 -154.1974505176 0.298E-03 0.5806229941 0.0330700758 35.3051 + 20 -154.1974492535 0.286E-03 0.5805730394 0.0330727516 38.9079 + 24 -154.1973739013 0.270E-03 0.5803033188 0.0330524156 41.8623 + 28 -154.1973446904 0.231E-03 0.5803441401 0.0330373986 44.0275 + 29 -154.1972870957 0.224E-03 0.5801805278 0.0330198724 45.4120 + 30 -154.1972721779 0.217E-03 0.5800667374 0.0330179164 49.2173 +========== ================= =========== =============== =============== ================= + n_d = 109946 + Using pt2-matching weight in selection + # PT2 weight 0.9675488 1.033540 + # Total weight 0.9675488 2.055111 + +.. >>>>> [ RES MEM : 4.972839 GB ] [ VIRT MEM : 10.504486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.695199 s ] [ CPU TIME: 16525.881512 s ] <<<<< .. + +* Number of generators 75468 + +.. >>>>> [ RES MEM : 4.972839 GB ] [ VIRT MEM : 10.504486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.695677 s ] [ CPU TIME: 16525.916032 s ] <<<<< .. + +* Number of selectors 75468 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.9979757 1.002028 + # Total weight 0.9979757 1.992453 +* Correlation ratio 0.7748512188936659 + +Summary at N_det = 77744 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11389744 -154.06309100 +# Excit. (au) 0.00000000 0.05080644 +# Excit. (eV) 0.00000000 1.38251429 +# PT2 -0.13600517 0.00014482 -0.13416814 0.00021033 +# rPT2 -0.13156923 0.00014010 -0.12987984 0.00020361 +# +# E+PT2 -154.24990261 0.00014482 -154.19725914 0.00021033 +# E+rPT2 -154.24546667 0.00014010 -154.19297084 0.00020361 +# Excit. (au) 0.00000000 0.00020481 0.05264348 0.00025537 +# Excit. (eV) 0.00000000 0.00557313 1.43250254 0.00694889 +# ============ ============================= ============================= + + N_det = 77744 + N_states = 2 + N_sop = 10001 + + * State 1 + < S^2 > = 3.028530524993346E-012 + E = -154.113897442003 + Variance = 0.584691195106219 + PT norm = 0.183618288425611 + PT2 = -0.136005172731380 + rPT2 = -0.131569227312229 + E+PT2 = -154.249902614734 +/- 1.448217024206454E-004 + E+rPT2 = -154.245466669315 +/- 1.400981970234256E-004 + + * State 2 + < S^2 > = 1.99999993546188 + E = -154.063090998504 + Variance = 0.579962956192724 + PT norm = 0.181706967491305 + PT2 = -0.134168139015529 + rPT2 = -0.129879841475702 + E+PT2 = -154.197259137520 +/- 2.103305826400939E-004 + E+rPT2 = -154.192970839980 +/- 2.036079722893491E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.080644349851582E-002 1.38251428597232 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.264347721436646E-002 1.43250253905779 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.249582933504371E-002 1.42848483405029 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.791988215312 + Vee = 148.857082844179 + Vecp = 0.000000000000000E+000 + T = 153.982436149089 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.477374359568 + Vee = 148.596440570739 + Vecp = 0.000000000000000E+000 + T = 153.979271010284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1801 -154.26063683 + -0.2469 -154.26160508 + -0.3316 -154.26104010 + -0.5127 -154.27487078 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1818 -154.20920714 0.05142968 1.39947350 + -0.2482 -154.21120670 0.05039838 1.37141025 + -0.3325 -154.21122823 0.04981186 1.35545036 + -0.5033 -154.20714950 0.06772128 1.84279049 + =========== =================== =================== =================== + +* Number of unique beta determinants 27480 +* Number of unique alpha determinants 27480 + +.. >>>>> [ RES MEM : 5.035480 GB ] [ VIRT MEM : 10.561546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.211245 s ] [ CPU TIME: 16634.567078 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 187696 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3302278257906437 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1138976821 0.000000 0.907E-02 -154.0630911893 2.000000 0.101E-01 + 2 -154.1440513945 0.000001 0.406E-03 -154.0973722610 2.000001 0.425E-03 + 3 -154.1448382853 0.000000 0.355E-04 -154.0983077257 2.000000 0.367E-04 + 4 -154.1449027176 0.000000 0.773E-05 -154.0983866040 2.000000 0.810E-05 + 5 -154.1449119660 0.000000 0.134E-05 -154.0983991398 2.000000 0.161E-05 + 6 -154.1449135847 0.000000 0.299E-06 -154.0984013559 2.000000 0.408E-06 + 7 -154.1449139277 0.000000 0.180E-07 -154.0984018346 2.000000 0.310E-07 + 8 -154.1449139648 0.000000 0.221E-08 -154.0984018972 2.000000 0.275E-08 + 9 -154.1449139696 0.000000 0.294E-09 -154.0984019036 2.000000 0.330E-09 + 10 -154.1449139702 0.000000 0.395E-10 -154.0984019043 2.000000 0.437E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.325657 GB ] [ VIRT MEM : 10.886299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.960810 s ] [ CPU TIME: 17615.243339 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.233479 GB ] [ VIRT MEM : 10.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.984721 s ] [ CPU TIME: 17616.961611 s ] <<<<< .. + +* Energy of state 1 -154.1449139702383 +* S^2 of state 1 0.2309890098894289E-11 +* Energy of state 2 -154.0984019043482 +* S^2 of state 2 1.999999948410818 +* Saved determinants 187696 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9979757 1.002028 + # Total weight 0.9979757 1.994340 + +.. >>>>> [ RES MEM : 5.120941 GB ] [ VIRT MEM : 10.642704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.095427 s ] [ CPU TIME: 17691.561364 s ] <<<<< .. + +* Number of generators 184096 + +.. >>>>> [ RES MEM : 5.120941 GB ] [ VIRT MEM : 10.642704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.096183 s ] [ CPU TIME: 17691.616153 s ] <<<<< .. + +* Number of selectors 184096 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.1449139702383 +* PT2 Energy denominator -154.0984019043482 + +.. >>>>> [ RES MEM : 5.182251 GB ] [ VIRT MEM : 10.705509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.243027 s ] [ CPU TIME: 17702.161957 s ] <<<<< .. + +* Number of generators 48194 + +.. >>>>> [ RES MEM : 5.182251 GB ] [ VIRT MEM : 10.705509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.243417 s ] [ CPU TIME: 17702.191173 s ] <<<<< .. + +* Number of selectors 48194 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53192 +* Number of fragmented tasks 4047 +* Number of threads for PT2 72 +* Memory (Gb) 2.073469178304076 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2519694616 0.103E-02 0.4918568510 0.0247689593 18.4411 + 6 -154.2513276935 0.637E-03 0.4877902892 0.0246689582 20.9131 + 8 -154.2512652219 0.542E-03 0.4884820723 0.0246208609 24.2841 + 9 -154.2513052285 0.465E-03 0.4886118086 0.0246373146 25.7450 + 11 -154.2514170400 0.464E-03 0.4891980407 0.0246660931 26.8929 + 12 -154.2514620044 0.415E-03 0.4891568609 0.0246851965 28.8643 + 14 -154.2515418648 0.330E-03 0.4895620838 0.0246997576 30.6483 + 15 -154.2515700001 0.308E-03 0.4896472106 0.0247088270 32.5584 + 18 -154.2516859880 0.262E-03 0.4904141534 0.0247259333 34.3525 + 19 -154.2517306664 0.263E-03 0.4909219128 0.0247230059 36.9396 + 22 -154.2516666607 0.242E-03 0.4905106712 0.0247115375 40.1288 + 24 -154.2517396974 0.243E-03 0.4911882694 0.0247132528 41.3274 + 26 -154.2517791444 0.238E-03 0.4913927019 0.0247199968 42.3956 + 27 -154.2517922469 0.229E-03 0.4915100963 0.0247207693 43.9027 + 28 -154.2517709543 0.222E-03 0.4913983535 0.0247169646 45.8172 + 29 -154.2517246347 0.219E-03 0.4911042878 0.0247109718 47.8776 + 32 -154.2517373057 0.205E-03 0.4910217311 0.0247199540 50.6185 + 33 -154.2518045047 0.203E-03 0.4913815219 0.0247317511 51.6274 + 34 -154.2517221116 0.198E-03 0.4908572655 0.0247198708 52.7915 + 36 -154.2518072546 0.184E-03 0.4912301059 0.0247395058 54.5195 + 39 -154.2517317556 0.179E-03 0.4908394042 0.0247247132 55.5885 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.257114 GB ] [ VIRT MEM : 11.409164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313.236169 s ] [ CPU TIME: 21667.513110 s ] <<<<< .. + +* Number of generators 136172 + +.. >>>>> [ RES MEM : 6.257114 GB ] [ VIRT MEM : 11.409164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313.236779 s ] [ CPU TIME: 21667.557588 s ] <<<<< .. + +* Number of selectors 136172 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 156898 +* Number of fragmented tasks 7514 +* Number of threads for PT2 72 +* Memory (Gb) 2.078164005428553 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1978572473 0.291E-03 0.4641176839 0.0225831852 24.8036 + 4 -154.1983684947 0.567E-03 0.4664324371 0.0226894902 28.6289 + 5 -154.1988167627 0.712E-03 0.4684311998 0.0227994723 34.1437 + 8 -154.1992100884 0.708E-03 0.4701054751 0.0228911577 38.6596 + 10 -154.1990796764 0.530E-03 0.4689334467 0.0228871550 43.1213 + 11 -154.1991991854 0.501E-03 0.4698103149 0.0228949877 44.5577 + 13 -154.1991985497 0.457E-03 0.4698313984 0.0228942531 46.3796 + 14 -154.1991312911 0.428E-03 0.4699605637 0.0228617577 49.5127 + 17 -154.1991272828 0.376E-03 0.4701231328 0.0228517994 52.6197 + 18 -154.1991121488 0.355E-03 0.4700160874 0.0228489003 54.5148 + 19 -154.1991449079 0.319E-03 0.4701598475 0.0228578315 56.4776 + 20 -154.1991636276 0.303E-03 0.4701401260 0.0228669396 60.7776 + 23 -154.1992475228 0.276E-03 0.4705640885 0.0228822092 61.8301 + 24 -154.1993044375 0.270E-03 0.4710839092 0.0228854778 62.8375 + 25 -154.1993186055 0.268E-03 0.4709388128 0.0228949582 64.6716 + 26 -154.1992972325 0.258E-03 0.4708582172 0.0228903137 66.2786 + 27 -154.1993506665 0.254E-03 0.4711434938 0.0229008402 68.3159 + 28 -154.1993389007 0.245E-03 0.4712357557 0.0228919628 70.3647 + 29 -154.1993700040 0.239E-03 0.4714244287 0.0228982324 74.6197 + 32 -154.1993441826 0.224E-03 0.4712003472 0.0228987586 81.5576 + 34 -154.1992454950 0.212E-03 0.4707596847 0.0228776961 83.5607 + 39 -154.1992658025 0.185E-03 0.4707864368 0.0228857500 85.4878 + 40 -154.1993774633 0.182E-03 0.4713050967 0.0229109787 86.7293 + 42 -154.1992994510 0.182E-03 0.4709211414 0.0228936413 90.1112 + 43 -154.1993084514 0.182E-03 0.4711479782 0.0228868696 98.3651 + 47 -154.1993926735 0.163E-03 0.4716674103 0.0229004531 100.7480 +========== ================= =========== =============== =============== ================= + n_d = 265442 + Using pt2-matching weight in selection + # PT2 weight 0.9979757 1.002028 + # Total weight 0.9979757 1.994340 + +.. >>>>> [ RES MEM : 6.200851 GB ] [ VIRT MEM : 11.328552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.919777 s ] [ CPU TIME: 28919.055978 s ] <<<<< .. + +* Number of generators 184096 + +.. >>>>> [ RES MEM : 6.200851 GB ] [ VIRT MEM : 11.328552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.920501 s ] [ CPU TIME: 28919.107077 s ] <<<<< .. + +* Number of selectors 184096 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.123148 0.8903550 + # Total weight 1.123148 1.772076 +* Correlation ratio 0.8227364124608552 + +Summary at N_det = 187696 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14491397 -154.09840190 +# Excit. (au) 0.00000000 0.04651207 +# Excit. (eV) 0.00000000 1.26565827 +# PT2 -0.10681779 0.00017920 -0.10100262 0.00015901 +# rPT2 -0.10424047 0.00017488 -0.09874072 0.00015544 +# +# E+PT2 -154.25173176 0.00017920 -154.19940453 0.00015901 +# E+rPT2 -154.24915444 0.00017488 -154.19714262 0.00015544 +# Excit. (au) 0.00000000 0.00025343 0.05232723 0.00023958 +# Excit. (eV) 0.00000000 0.00689621 1.42389694 0.00651919 +# ============ ============================= ============================= + + N_det = 187696 + N_states = 2 + N_sop = 21433 + + * State 1 + < S^2 > = 2.309890098894289E-012 + E = -154.144913970238 + Variance = 0.490839404167870 + PT norm = 0.157240939982833 + PT2 = -0.106817785328999 + rPT2 = -0.104240469613280 + E+PT2 = -154.251731755567 +/- 1.792028050559933E-004 + E+rPT2 = -154.249154439852 +/- 1.748789726122750E-004 + + * State 2 + < S^2 > = 1.99999994841082 + E = -154.098401904348 + Variance = 0.471626780962409 + PT norm = 0.151352352062896 + PT2 = -0.101002623951561 + rPT2 = -9.874071755997298E-002 + E+PT2 = -154.199404528300 +/- 1.590056498235029E-004 + E+rPT2 = -154.197142621908 +/- 1.554447928718365E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.651206589016965E-002 1.26565827354406 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.232722726760677E-002 1.42389693631872 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.201181794348031E-002 1.41531420809554 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.746222879642 + Vee = 148.773302060226 + Vecp = 0.000000000000000E+000 + T = 153.989435069137 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.443326988363 + Vee = 148.513423332093 + Vecp = 0.000000000000000E+000 + T = 153.992929971881 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1316 -154.26322076 + -0.1801 -154.26168217 + -0.2469 -154.26187779 + -0.3316 -154.26139188 + -0.5127 -154.27182803 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1299 -154.21037115 0.05284961 1.43811161 + -0.1818 -154.20971305 0.05196912 1.41415225 + -0.2482 -154.21077778 0.05110002 1.39050287 + -0.3325 -154.21092495 0.05046693 1.37327554 + -0.5033 -154.20799154 0.06383649 1.73708008 + =========== =================== =================== =================== + +* Number of unique beta determinants 59543 +* Number of unique alpha determinants 59543 + +.. >>>>> [ RES MEM : 6.276890 GB ] [ VIRT MEM : 11.395519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.705572 s ] [ CPU TIME: 29261.405502 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 453200 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7770591974258423 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1449140001 0.000000 0.452E-02 -154.0984019290 2.000000 0.449E-02 + 2 -154.1605145362 0.000001 0.466E-03 -154.1143847182 2.000000 0.363E-03 + 3 -154.1610448317 0.000000 0.886E-04 -154.1149268600 2.000000 0.747E-04 + 4 -154.1611602640 0.000001 0.185E-04 -154.1150289544 2.000000 0.169E-04 + 5 -154.1611907870 0.000000 0.330E-05 -154.1150584467 2.000000 0.345E-05 + 6 -154.1611968451 0.000000 0.557E-06 -154.1150648493 2.000000 0.485E-06 + 7 -154.1611978881 0.000000 0.803E-07 -154.1150659194 2.000000 0.656E-07 + 8 -154.1611980398 0.000000 0.138E-07 -154.1150660591 2.000000 0.651E-08 + 9 -154.1611980662 0.000000 0.182E-08 -154.1150660762 2.000000 0.110E-08 + 10 -154.1611980700 0.000000 0.217E-09 -154.1150660784 2.000000 0.134E-09 + 11 -154.1611980705 0.000000 0.235E-10 -154.1150660787 2.000000 0.211E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.840195 GB ] [ VIRT MEM : 11.974064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 468.578751 s ] [ CPU TIME: 32647.658891 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.394691 GB ] [ VIRT MEM : 11.467216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 468.640040 s ] [ CPU TIME: 32652.061441 s ] <<<<< .. + +* Energy of state 1 -154.1611980704933 +* S^2 of state 1 0.1799191524835207E-10 +* Energy of state 2 -154.1150660787426 +* S^2 of state 2 2.000000062333612 +* Saved determinants 453200 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.123148 0.8903550 + # Total weight 1.123148 1.770582 + +.. >>>>> [ RES MEM : 6.320370 GB ] [ VIRT MEM : 11.391930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 475.833375 s ] [ CPU TIME: 32779.517124 s ] <<<<< .. + +* Number of generators 445131 + +.. >>>>> [ RES MEM : 6.320370 GB ] [ VIRT MEM : 11.391930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 475.834692 s ] [ CPU TIME: 32779.610856 s ] <<<<< .. + +* Number of selectors 445131 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.1611980704933 +* PT2 Energy denominator -154.1150660787426 + +.. >>>>> [ RES MEM : 6.474636 GB ] [ VIRT MEM : 11.548386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.279326 s ] [ CPU TIME: 32811.379038 s ] <<<<< .. + +* Number of generators 120170 + +.. >>>>> [ RES MEM : 6.474636 GB ] [ VIRT MEM : 11.548386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.279927 s ] [ CPU TIME: 32811.422964 s ] <<<<< .. + +* Number of selectors 120170 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 132746 +* Number of fragmented tasks 4648 +* Number of threads for PT2 72 +* Memory (Gb) 4.981834165379405 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2526575701 0.686E-03 0.4359489885 0.0203319766 23.4568 + 4 -154.2530588896 0.579E-03 0.4382997040 0.0204102065 29.1926 + 5 -154.2532075340 0.476E-03 0.4385826440 0.0204593289 31.7736 + 7 -154.2529664592 0.376E-03 0.4370153940 0.0204243050 36.3677 + 8 -154.2529570409 0.312E-03 0.4371522362 0.0204158632 38.8716 + 9 -154.2530801815 0.312E-03 0.4382172359 0.0204217675 42.6964 + 11 -154.2530949669 0.269E-03 0.4386975189 0.0204109283 44.3495 + 12 -154.2530080740 0.254E-03 0.4381670978 0.0203934365 46.0369 + 13 -154.2529098798 0.285E-03 0.4375807926 0.0203766790 47.4536 + 15 -154.2528958804 0.258E-03 0.4376143220 0.0203698750 50.4316 + 18 -154.2530892038 0.227E-03 0.4384328290 0.0204177802 52.4286 + 19 -154.2531459090 0.222E-03 0.4386614822 0.0204305952 54.7568 + 20 -154.2531713227 0.210E-03 0.4387425929 0.0204389922 57.5142 + 23 -154.2532671775 0.204E-03 0.4392899220 0.0204529062 58.9407 + 24 -154.2534146010 0.199E-03 0.4401990521 0.0204755985 60.9027 + 25 -154.2534211377 0.191E-03 0.4402855724 0.0204753924 63.6026 + 27 -154.2534792353 0.185E-03 0.4407394683 0.0204819825 66.9110 + 29 -154.2534798372 0.179E-03 0.4406760002 0.0204854698 70.3177 + 32 -154.2535069063 0.197E-03 0.4406499958 0.0204972438 73.0596 + 34 -154.2534802805 0.189E-03 0.4404196855 0.0204951697 78.3529 + 37 -154.2534750883 0.179E-03 0.4404185841 0.0204928389 80.2163 + 41 -154.2535598905 0.171E-03 0.4408024368 0.0205110259 81.7619 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.044048 GB ] [ VIRT MEM : 12.150795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 559.790422 s ] [ CPU TIME: 38716.503240 s ] <<<<< .. + +* Number of generators 325675 + +.. >>>>> [ RES MEM : 8.044048 GB ] [ VIRT MEM : 12.150795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 559.791494 s ] [ CPU TIME: 38716.578105 s ] <<<<< .. + +* Number of selectors 325675 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 375535 +* Number of fragmented tasks 8664 +* Number of threads for PT2 72 +* Memory (Gb) 4.992761378176510 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2012936708 0.160E-02 0.4224667700 0.0185716721 50.4260 + 5 -154.2016368069 0.996E-03 0.4249797127 0.0186047347 64.1395 + 9 -154.2010612064 0.629E-03 0.4201134038 0.0185696388 72.8554 + 11 -154.2008068938 0.561E-03 0.4188172893 0.0185181063 79.1595 + 12 -154.2011182546 0.602E-03 0.4206498802 0.0185767767 87.5054 + 19 -154.2015927337 0.430E-03 0.4233615264 0.0186580870 99.1128 + 20 -154.2014657247 0.428E-03 0.4227320374 0.0186323506 100.5224 + 21 -154.2014546927 0.407E-03 0.4230591514 0.0186160897 106.4104 + 23 -154.2014711856 0.369E-03 0.4232619814 0.0186125218 111.9198 + 28 -154.2014091643 0.331E-03 0.4225047287 0.0186117689 118.5844 + 29 -154.2013598957 0.323E-03 0.4222017111 0.0186039131 122.7094 + 31 -154.2012788759 0.304E-03 0.4217462610 0.0185904198 126.0635 + 33 -154.2012606046 0.286E-03 0.4215031927 0.0185912198 130.8391 + 34 -154.2012204403 0.290E-03 0.4213587674 0.0185800388 141.2595 + 41 -154.2012250061 0.254E-03 0.4215430753 0.0185800980 143.5947 + 42 -154.2012085762 0.243E-03 0.4214227425 0.0185781809 153.7816 + 43 -154.2011678810 0.240E-03 0.4211490554 0.0185725467 157.8676 + 50 -154.2010559610 0.206E-03 0.4204593800 0.0185542964 167.8634 + 55 -154.2011058107 0.194E-03 0.4206088065 0.0185670622 169.5284 + 58 -154.2010243450 0.206E-03 0.4202361798 0.0185484754 176.0285 + 61 -154.2009987680 0.202E-03 0.4201198134 0.0185429624 178.8284 + 63 -154.2009846603 0.191E-03 0.4199312237 0.0185438022 180.1956 + 69 -154.2009423973 0.180E-03 0.4197302493 0.0185346874 186.1078 + 73 -154.2007991437 0.182E-03 0.4189675602 0.0185066367 189.1323 + 76 -154.2007795735 0.177E-03 0.4188613671 0.0185028362 190.9474 + 77 -154.2007412345 0.179E-03 0.4186534192 0.0184956353 192.8167 + 78 -154.2007280803 0.177E-03 0.4185840152 0.0184931678 195.5205 + 81 -154.2007649507 0.165E-03 0.4188103942 0.0184990311 201.2978 + 82 -154.2007581358 0.163E-03 0.4187790456 0.0184972829 202.9093 + 84 -154.2007684927 0.160E-03 0.4188723972 0.0184984260 205.1212 + 87 -154.2007791070 0.155E-03 0.4189531137 0.0184997185 206.8251 + 90 -154.2007904729 0.155E-03 0.4190508851 0.0185006381 208.3432 + 92 -154.2008123582 0.156E-03 0.4191932880 0.0185037598 212.3537 + 95 -154.2007931396 0.153E-03 0.4190952703 0.0184998134 218.7668 + 103 -154.2008057831 0.140E-03 0.4192353534 0.0184992346 221.9730 + 105 -154.2008407097 0.138E-03 0.4193863395 0.0185074532 224.4913 + 107 -154.2008378194 0.135E-03 0.4193891966 0.0185064586 232.5903 +========== ================= =========== =============== =============== ================= + n_d = 640921 + Using pt2-matching weight in selection + # PT2 weight 1.123148 0.8903550 + # Total weight 1.123148 1.770582 + +.. >>>>> [ RES MEM : 8.459610 GB ] [ VIRT MEM : 12.413914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 794.199838 s ] [ CPU TIME: 55441.704471 s ] <<<<< .. + +* Number of generators 445131 + +.. >>>>> [ RES MEM : 8.459610 GB ] [ VIRT MEM : 12.413914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 794.201153 s ] [ CPU TIME: 55441.799554 s ] <<<<< .. + +* Number of selectors 445131 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 1.319727 0.7577322 + # Total weight 1.319727 1.506845 +* Correlation ratio 0.8467574226887633 + +Summary at N_det = 453200 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16119807 -154.11506608 +# Excit. (au) 0.00000000 0.04613199 +# Excit. (eV) 0.00000000 1.25531593 +# PT2 -0.09236182 0.00017149 -0.08580890 0.00012938 +# rPT2 -0.09050546 0.00016804 -0.08424928 0.00012702 +# +# E+PT2 -154.25355989 0.00017149 -154.20087498 0.00012938 +# E+rPT2 -154.25170353 0.00016804 -154.19931535 0.00012702 +# Excit. (au) 0.00000000 0.00024252 0.05268491 0.00021482 +# Excit. (eV) 0.00000000 0.00659934 1.43362994 0.00584548 +# ============ ============================= ============================= + + N_det = 453200 + N_states = 2 + N_sop = 42985 + + * State 1 + < S^2 > = 1.799191524835207E-011 + E = -154.161198070493 + Variance = 0.440802436845917 + PT norm = 0.143216709538811 + PT2 = -9.236182003105339E-002 + rPT2 = -9.050546019373167E-002 + E+PT2 = -154.253559890524 +/- 1.714883182258278E-004 + E+rPT2 = -154.251703530687 +/- 1.680416123638467E-004 + + * State 2 + < S^2 > = 2.00000006233361 + E = -154.115066078743 + Variance = 0.419614957717544 + PT norm = 0.136059048858404 + PT2 = -8.580890350438271E-002 + rPT2 = -8.424927545971994E-002 + E+PT2 = -154.200874982247 +/- 1.293764391548023E-004 + E+rPT2 = -154.199315354202 +/- 1.270249451421311E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.613199175071259E-002 1.25531592538219 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.268490827738327E-002 1.43362993614681 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.238817648472605E-002 1.42555544964073 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.718001594072 + Vee = 148.718771160136 + Vecp = 0.000000000000000E+000 + T = 153.999460583403 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.442203668359 + Vee = 148.475566010818 + Vecp = 0.000000000000000E+000 + T = 154.012999798757 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1042 -154.26850051 + -0.1316 -154.26503427 + -0.1801 -154.26293360 + -0.2469 -154.26260713 + -0.3316 -154.26201598 + -0.5127 -154.27036025 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0987 -154.21194702 0.05655348 1.53889926 + -0.1299 -154.21089283 0.05414144 1.47326420 + -0.1818 -154.21014901 0.05278459 1.43634246 + -0.2482 -154.21080286 0.05180427 1.40966658 + -0.3325 -154.21091014 0.05110584 1.39066123 + -0.5033 -154.20855430 0.06180595 1.68182631 + =========== =================== =================== =================== + +* Number of unique beta determinants 121365 +* Number of unique alpha determinants 121365 + +.. >>>>> [ RES MEM : 7.314117 GB ] [ VIRT MEM : 11.426968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.777724 s ] [ CPU TIME: 56542.876599 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1094138 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.809705100953579 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1611980991 0.000000 0.323E-02 -154.1150660805 2.000000 0.254E-02 + 2 -154.1725021918 0.000001 0.509E-03 -154.1243300806 2.000000 0.276E-03 + 3 -154.1729184085 0.000000 0.813E-04 -154.1246456049 2.000000 0.524E-04 + 4 -154.1730457699 0.000001 0.206E-04 -154.1247263922 2.000000 0.101E-04 + 5 -154.1730969767 0.000000 0.548E-05 -154.1247494555 2.000000 0.228E-05 + 6 -154.1731115065 0.000000 0.165E-05 -154.1247547126 2.000000 0.362E-06 + 7 -154.1731145974 0.000000 0.276E-06 -154.1247556197 2.000000 0.663E-07 + 8 -154.1731151561 0.000000 0.474E-07 -154.1247557624 2.000000 0.905E-08 + 9 -154.1731152557 0.000000 0.760E-08 -154.1247557870 2.000000 0.197E-08 + 10 -154.1731152720 0.000000 0.106E-08 -154.1247557912 2.000000 0.283E-09 + 11 -154.1731152744 0.000000 0.134E-09 -154.1247557919 2.000000 0.457E-10 + 12 -154.1731152747 0.000000 0.194E-10 -154.1247557920 2.000000 0.628E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.494633 GB ] [ VIRT MEM : 12.701878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.186800 s ] [ CPU TIME: 68706.855566 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.369747 GB ] [ VIRT MEM : 11.478722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.301425 s ] [ CPU TIME: 68712.259839 s ] <<<<< .. + +* Energy of state 1 -154.1731152746987 +* S^2 of state 1 0.2723318531161016E-10 +* Energy of state 2 -154.1247557919832 +* S^2 of state 2 1.999999931259834 +* Saved determinants 1094138 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.319727 0.7577322 + # Total weight 1.319727 1.498940 + +.. >>>>> [ RES MEM : 7.141476 GB ] [ VIRT MEM : 11.249905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.014313 s ] [ CPU TIME: 68943.546586 s ] <<<<< .. + +* Number of generators 1071856 + +.. >>>>> [ RES MEM : 7.141476 GB ] [ VIRT MEM : 11.249905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.016975 s ] [ CPU TIME: 68943.738327 s ] <<<<< .. + +* Number of selectors 1071856 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 +* PT2 Energy denominator -154.1731152746987 +* PT2 Energy denominator -154.1247557919832 + +.. >>>>> [ RES MEM : 7.455116 GB ] [ VIRT MEM : 11.562397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.883000 s ] [ CPU TIME: 68998.441568 s ] <<<<< .. + +* Number of generators 359757 + +.. >>>>> [ RES MEM : 7.455116 GB ] [ VIRT MEM : 11.562397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.884115 s ] [ CPU TIME: 68998.522296 s ] <<<<< .. + +* Number of selectors 359757 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 395547 +* Number of fragmented tasks 5160 +* Number of threads for PT2 72 +* Memory (Gb) 12.00614771019667 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2537545669 0.113E-02 0.3974792531 0.0173206042 56.0119 + 5 -154.2539059650 0.821E-03 0.3990133894 0.0172982164 58.0309 + 6 -154.2539285234 0.655E-03 0.3994355311 0.0172871904 66.6279 + 7 -154.2540313859 0.546E-03 0.4006599361 0.0172787299 73.7555 + 8 -154.2537767038 0.508E-03 0.3992221321 0.0172317232 77.4415 + 9 -154.2538384948 0.454E-03 0.3988828574 0.0172788869 85.5098 + 12 -154.2544734824 0.547E-03 0.4014731756 0.0174280210 92.9438 + 14 -154.2543661273 0.577E-03 0.4010243409 0.0174069210 98.1330 + 15 -154.2546672066 0.618E-03 0.4026601930 0.0174595903 101.9248 + 19 -154.2548715306 0.503E-03 0.4035407987 0.0175090670 106.1089 + 20 -154.2547755829 0.483E-03 0.4030046505 0.0174889737 107.3018 + 22 -154.2547322779 0.447E-03 0.4027540500 0.0174795748 114.6247 + 23 -154.2547930128 0.439E-03 0.4030124900 0.0174949891 120.6310 + 28 -154.2547527066 0.357E-03 0.4026224726 0.0174914623 130.1814 + 30 -154.2548772982 0.339E-03 0.4033244553 0.0175143234 136.8729 + 32 -154.2548510135 0.340E-03 0.4032302033 0.0175069801 141.0828 + 34 -154.2548387505 0.334E-03 0.4030937601 0.0175080337 143.7137 + 35 -154.2549732684 0.339E-03 0.4037643969 0.0175359626 148.3431 + 36 -154.2548981118 0.338E-03 0.4033604009 0.0175212017 151.6922 + 41 -154.2549664756 0.309E-03 0.4038656206 0.0175262301 155.8858 + 44 -154.2550558680 0.284E-03 0.4041801834 0.0175493090 163.4598 + 47 -154.2550120805 0.270E-03 0.4038956053 0.0175415939 171.0048 + 53 -154.2550464087 0.273E-03 0.4039606783 0.0175509919 172.3588 + 55 -154.2549789837 0.260E-03 0.4035407755 0.0175401523 174.9520 + 56 -154.2549787787 0.255E-03 0.4034648241 0.0175430911 178.6040 + 58 -154.2549757406 0.246E-03 0.4035097591 0.0175398653 190.9782 + 74 -154.2548729943 0.199E-03 0.4031243703 0.0175136688 192.8670 + 77 -154.2547952213 0.194E-03 0.4027597420 0.0174964390 193.9930 + 78 -154.2547737952 0.192E-03 0.4026134423 0.0174932335 196.4788 + 80 -154.2547858095 0.190E-03 0.4026859404 0.0174953743 197.7600 + 82 -154.2547357898 0.189E-03 0.4024177060 0.0174855834 202.5979 + 84 -154.2547161282 0.185E-03 0.4022808673 0.0174833440 207.2528 + 87 -154.2546915290 0.179E-03 0.4021784336 0.0174773713 212.8799 + 92 -154.2546640226 0.173E-03 0.4020012747 0.0174729743 214.8099 + 96 -154.2546646752 0.167E-03 0.4020319548 0.0174719998 216.0118 + 97 -154.2546629038 0.165E-03 0.4020246465 0.0174715692 219.5548 + 105 -154.2545893707 0.163E-03 0.4016524786 0.0174570183 222.9088 + 106 -154.2545946417 0.161E-03 0.4017183027 0.0174568414 224.1780 + 111 -154.2545526238 0.162E-03 0.4015376472 0.0174467322 227.3101 + 113 -154.2545728090 0.160E-03 0.4016156474 0.0174523258 232.0291 + 120 -154.2546054617 0.153E-03 0.4017657188 0.0174594815 235.9587 + 123 -154.2545773464 0.152E-03 0.4016321648 0.0174534973 238.7668 + 124 -154.2545695993 0.150E-03 0.4016458785 0.0174492182 240.1041 + 126 -154.2545528250 0.148E-03 0.4016069362 0.0174443580 244.4337 + 128 -154.2545632648 0.146E-03 0.4016830058 0.0174457399 245.5611 + 131 -154.2545601627 0.143E-03 0.4017124588 0.0174441706 250.1295 + 138 -154.2546346337 0.137E-03 0.4021331710 0.0174583676 253.4854 + 147 -154.2546388184 0.132E-03 0.4022021336 0.0174574785 255.8719 + 148 -154.2546291259 0.132E-03 0.4021578879 0.0174551965 259.5211 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.031231 GB ] [ VIRT MEM : 12.972504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1267.256705 s ] [ CPU TIME: 87678.429551 s ] <<<<< .. + +* Number of generators 713412 + +.. >>>>> [ RES MEM : 9.031231 GB ] [ VIRT MEM : 12.972504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1267.258673 s ] [ CPU TIME: 87678.569505 s ] <<<<< .. + +* Number of selectors 713412 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* Number of tasks 814774 +* Number of fragmented tasks 9406 +* Number of threads for PT2 72 +* Memory (Gb) 12.02501318320632 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2017984060 0.121E-02 0.3917554346 0.0159374969 84.4183 + 4 -154.2016681288 0.849E-03 0.3901196605 0.0159320438 85.7237 + 5 -154.2017646146 0.652E-03 0.3896698151 0.0159881902 102.2915 + 7 -154.2018948370 0.545E-03 0.3894493356 0.0160474186 115.2097 + 8 -154.2017230297 0.504E-03 0.3884927948 0.0160187046 135.3556 + 9 -154.2015889062 0.466E-03 0.3873239934 0.0160092288 142.1995 + 12 -154.2011796636 0.443E-03 0.3843996828 0.0159640309 154.0345 + 18 -154.2016037271 0.388E-03 0.3864873952 0.0160493835 161.0108 + 19 -154.2016471736 0.364E-03 0.3866128236 0.0160576736 166.8195 + 20 -154.2017569558 0.362E-03 0.3872670313 0.0160768594 175.3675 + 24 -154.2016947491 0.354E-03 0.3870432056 0.0160580136 184.7625 + 25 -154.2017983965 0.356E-03 0.3874781168 0.0160822366 194.5555 + 27 -154.2017981259 0.337E-03 0.3874242808 0.0160841078 200.6797 + 28 -154.2017154648 0.335E-03 0.3868644029 0.0160737983 210.9116 + 29 -154.2016229728 0.336E-03 0.3862926511 0.0160598410 215.7065 + 30 -154.2016477204 0.326E-03 0.3862577562 0.0160704546 216.9025 + 32 -154.2016204220 0.314E-03 0.3861300482 0.0160637125 239.8796 + 34 -154.2016243759 0.296E-03 0.3860397639 0.0160698349 242.0205 + 40 -154.2015454641 0.258E-03 0.3857039829 0.0160536198 251.4925 + 42 -154.2016418675 0.258E-03 0.3863791670 0.0160648852 256.9106 + 43 -154.2016764275 0.249E-03 0.3866504524 0.0160688006 268.9335 + 45 -154.2017265839 0.242E-03 0.3868544525 0.0160801434 270.8565 + 47 -154.2017695646 0.237E-03 0.3871838303 0.0160834538 280.1055 + 51 -154.2017384484 0.230E-03 0.3868699046 0.0160836588 281.5925 + 52 -154.2017473019 0.226E-03 0.3870507890 0.0160807876 283.0115 + 55 -154.2017023905 0.207E-03 0.3868721583 0.0160694433 286.0606 + 56 -154.2016515540 0.210E-03 0.3866493038 0.0160576961 292.8355 + 60 -154.2016649009 0.207E-03 0.3869215339 0.0160526509 301.3505 + 62 -154.2016553223 0.201E-03 0.3868263860 0.0160529245 304.0945 + 63 -154.2016644973 0.198E-03 0.3868137007 0.0160567381 309.0805 + 65 -154.2016979954 0.190E-03 0.3869572167 0.0160647918 310.4337 + 68 -154.2016966769 0.180E-03 0.3868778977 0.0160675102 317.6647 + 74 -154.2017248150 0.162E-03 0.3870481379 0.0160727053 319.3637 + 76 -154.2017094984 0.158E-03 0.3869340030 0.0160708671 333.2635 + 80 -154.2016552595 0.160E-03 0.3866835103 0.0160599963 338.2846 + 81 -154.2016710283 0.156E-03 0.3868500114 0.0160593856 350.7946 + 86 -154.2017162764 0.156E-03 0.3871464993 0.0160661116 360.0235 + 94 -154.2016421283 0.144E-03 0.3867556728 0.0160514116 361.3795 + 95 -154.2016324454 0.143E-03 0.3867063104 0.0160493639 364.9067 + 98 -154.2016327585 0.139E-03 0.3866816089 0.0160504622 370.9896 + 102 -154.2016667550 0.130E-03 0.3867656292 0.0160601704 383.2255 + 107 -154.2016622611 0.127E-03 0.3867127061 0.0160604801 385.3118 + 113 -154.2016358088 0.127E-03 0.3866017521 0.0160545375 392.4018 + 115 -154.2016131145 0.127E-03 0.3865014842 0.0160491151 401.1332 + 119 -154.2015988760 0.123E-03 0.3863222238 0.0160497476 404.4462 + 120 -154.2015988899 0.119E-03 0.3864437614 0.0160447454 407.8948 + 122 -154.2015893874 0.118E-03 0.3864244768 0.0160422355 414.5775 + 127 -154.2015657561 0.116E-03 0.3863071011 0.0160381407 424.3080 +========== ================= =========== =============== =============== ================= + n_d = 1547344 + Using pt2-matching weight in selection + # PT2 weight 1.319727 0.7577322 + # Total weight 1.319727 1.498940 + +.. >>>>> [ RES MEM : 8.976498 GB ] [ VIRT MEM : 12.668663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1696.134978 s ] [ CPU TIME: 118228.311392 s ] <<<<< .. + +* Number of generators 1071856 + +.. >>>>> [ RES MEM : 8.976498 GB ] [ VIRT MEM : 12.668663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1696.137630 s ] [ CPU TIME: 118228.499807 s ] <<<<< .. + +* Number of selectors 1071856 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 + Using pt2-matching weight in selection + # PT2 weight 1.444316 0.6923692 + # Total weight 1.444316 1.369640 +* Correlation ratio 0.8646995482344998 + +Summary at N_det = 1094138 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17311527 -154.12475579 +# Excit. (au) 0.00000000 0.04835948 +# Excit. (eV) 0.00000000 1.31592907 +# PT2 -0.08151385 0.00013177 -0.07680996 0.00011567 +# rPT2 -0.08011542 0.00012951 -0.07559752 0.00011384 +# +# E+PT2 -154.25462913 0.00013177 -154.20156576 0.00011567 +# E+rPT2 -154.25323070 0.00012951 -154.20035331 0.00011384 +# Excit. (au) 0.00000000 0.00018636 0.05306337 0.00017534 +# Excit. (eV) 0.00000000 0.00507103 1.44392840 0.00477119 +# ============ ============================= ============================= + + N_det = 1094138 + N_states = 2 + N_sop = 81588 + + * State 1 + < S^2 > = 2.723318531161016E-011 + E = -154.173115274699 + Variance = 0.402157887931649 + PT norm = 0.132118115564528 + PT2 = -8.151385121031848E-002 + rPT2 = -8.011542080074019E-002 + E+PT2 = -154.254629125909 +/- 1.317742321579403E-004 + E+rPT2 = -154.253230695499 +/- 1.295135477379019E-004 + + * State 2 + < S^2 > = 1.99999993125983 + E = -154.124755791983 + Variance = 0.386307101122939 + PT norm = 0.126641780870253 + PT2 = -7.680996410415800E-002 + rPT2 = -7.559752043768087E-002 + E+PT2 = -154.201565756087 +/- 1.156676200893959E-004 + E+rPT2 = -154.200353312421 +/- 1.138418091411744E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.835948271545476E-002 1.31592906553872 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.306336982161525E-002 1.44392840334039 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.287738307853829E-002 1.43886744430449 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.706403458364 + Vee = 148.681045489196 + Vecp = 0.000000000000000E+000 + T = 154.013670914428 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.445251678349 + Vee = 148.452896844004 + Vecp = 0.000000000000000E+000 + T = 154.029027262321 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0905 -154.26500634 + -0.1042 -154.26692307 + -0.1316 -154.26532977 + -0.1801 -154.26351868 + -0.2469 -154.26304225 + -0.3316 -154.26243474 + -0.5127 -154.26942565 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0842 -154.20942281 0.05558353 1.51250560 + -0.0987 -154.21099475 0.05592832 1.52188759 + -0.1299 -154.21076108 0.05456869 1.48489037 + -0.1818 -154.21022012 0.05329857 1.45032841 + -0.2482 -154.21073625 0.05230601 1.42331947 + -0.3325 -154.21084161 0.05159313 1.40392105 + -0.5033 -154.20886578 0.06055987 1.64791858 + =========== =================== =================== =================== + +* Number of unique beta determinants 255675 +* Number of unique alpha determinants 255675 + +.. >>>>> [ RES MEM : 9.099606 GB ] [ VIRT MEM : 13.066574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1749.523604 s ] [ CPU TIME: 121968.609288 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2624245 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.235710710287094 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1637373605 0.007541 0.130E-01 -154.0670346017 1.999939 0.379E-01 + 2 -154.1804598640 0.001121 0.150E-02 -154.1239916671 2.000097 0.271E-02 + 3 -154.1829106165 0.000233 0.223E-03 -154.1299104234 1.999944 0.391E-03 + 4 -154.1833699816 0.000034 0.738E-04 -154.1306576998 1.999967 0.793E-04 + 5 -154.1834686382 0.000005 0.155E-04 -154.1307639993 1.999990 0.136E-04 + 6 -154.1835179919 0.000002 0.543E-05 -154.1307845671 1.999989 0.187E-05 + 7 -154.1835315691 0.000000 0.119E-05 -154.1307884739 1.999994 0.401E-06 + 8 -154.1835342145 0.000000 0.274E-06 -154.1307895163 1.999999 0.121E-06 + 9 -154.1835348146 0.000000 0.572E-07 -154.1307897972 2.000000 0.279E-07 + 10 -154.1835349457 0.000000 0.114E-07 -154.1307898595 2.000000 0.608E-08 + 11 -154.1835349720 0.000000 0.186E-08 -154.1307898741 2.000000 0.151E-08 + 12 -154.1835349763 0.000000 0.276E-09 -154.1307898771 2.000000 0.232E-09 + 13 -154.1835349769 -0.000000 0.454E-10 -154.1307898777 2.000000 0.398E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.950031 GB ] [ VIRT MEM : 14.973530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2416.525882 s ] [ CPU TIME: 167742.141895 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.134544 GB ] [ VIRT MEM : 12.039925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2416.853035 s ] [ CPU TIME: 167749.025709 s ] <<<<< .. + +* Energy of state 1 -154.1835349768781 +* S^2 of state 1 -0.1209185523606945E-09 +* Energy of state 2 -154.1307898776860 +* S^2 of state 2 1.999999930052760 +* Saved determinants 2624245 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.444316 0.6923692 + # Total weight 1.444316 1.354981 + +.. >>>>> [ RES MEM : 7.759331 GB ] [ VIRT MEM : 11.665890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2456.719579 s ] [ CPU TIME: 168244.181585 s ] <<<<< .. + +* Number of generators 2561877 + +.. >>>>> [ RES MEM : 7.759331 GB ] [ VIRT MEM : 11.665890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2456.725465 s ] [ CPU TIME: 168244.599864 s ] <<<<< .. + +* Number of selectors 2561877 +* Number of comb teeth 100 +* pt2_n_tasks_max 257 +* PT2 Energy denominator -154.1835349768781 +* PT2 Energy denominator -154.1307898776860 + +.. >>>>> [ RES MEM : 8.644875 GB ] [ VIRT MEM : 12.557510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.132979 s ] [ CPU TIME: 168364.455855 s ] <<<<< .. + +* Number of generators 1074349 + +.. >>>>> [ RES MEM : 8.644875 GB ] [ VIRT MEM : 12.557510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.135646 s ] [ CPU TIME: 168364.648031 s ] <<<<< .. + +* Number of selectors 1074349 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 +* Number of tasks 1158235 +* Number of fragmented tasks 5662 +* Number of threads for PT2 72 +* Memory (Gb) 27.95652021180838 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2540959742 0.103E-02 0.3603090887 0.0145562645 172.4048 + 4 -154.2544945262 0.852E-03 0.3620271953 0.0146521804 183.2285 + 6 -154.2552535051 0.779E-03 0.3653312290 0.0148229201 199.9726 + 7 -154.2553854134 0.651E-03 0.3658497224 0.0148558774 224.7099 + 9 -154.2552889571 0.494E-03 0.3658735354 0.0148173508 234.2038 + 12 -154.2557492543 0.428E-03 0.3684599935 0.0149037092 242.9896 + 14 -154.2560655294 0.413E-03 0.3705223511 0.0149511450 254.9417 + 15 -154.2561992663 0.411E-03 0.3710141660 0.0149841048 260.8016 + 19 -154.2560202288 0.337E-03 0.3697239754 0.0149661949 286.4615 + 23 -154.2558061692 0.292E-03 0.3685582599 0.0149295563 302.2957 + 27 -154.2557051606 0.285E-03 0.3683202971 0.0148967288 314.0386 + 28 -154.2556589132 0.278E-03 0.3680605669 0.0148869796 334.7985 + 30 -154.2557007416 0.255E-03 0.3680967688 0.0149004502 340.5313 + 32 -154.2557696997 0.316E-03 0.3683172590 0.0149183879 353.6548 + 41 -154.2557820201 0.280E-03 0.3680234933 0.0149297559 379.9620 + 43 -154.2556779642 0.276E-03 0.3673119996 0.0149153704 402.4536 + 46 -154.2556666131 0.255E-03 0.3673742540 0.0149072795 430.6579 + 62 -154.2557249351 0.225E-03 0.3676635315 0.0149160237 432.3307 + 65 -154.2556735732 0.216E-03 0.3674102615 0.0149056279 444.1667 + 71 -154.2557565071 0.207E-03 0.3677637616 0.0149246572 448.7248 + 78 -154.2558622650 0.204E-03 0.3682432216 0.0149477277 454.3030 + 82 -154.2558091801 0.201E-03 0.3680502759 0.0149345910 466.6210 + 86 -154.2559037128 0.221E-03 0.3684395037 0.0149566904 481.2034 + 87 -154.2558829851 0.217E-03 0.3683354368 0.0149524179 486.6331 + 92 -154.2559285254 0.224E-03 0.3685330672 0.0149641370 488.4606 + 93 -154.2559027781 0.220E-03 0.3683906699 0.0149591150 498.2987 + 96 -154.2558405639 0.216E-03 0.3680284708 0.0149479757 503.4765 + 105 -154.2558038395 0.199E-03 0.3678460082 0.0149404913 530.3785 + 120 -154.2558346981 0.187E-03 0.3679007889 0.0149502001 539.2750 + 122 -154.2558541116 0.187E-03 0.3679719152 0.0149548007 551.4689 + 131 -154.2558229536 0.180E-03 0.3678512772 0.0149469602 558.6015 + 135 -154.2558103223 0.177E-03 0.3677775104 0.0149450353 572.1109 + 142 -154.2558764759 0.176E-03 0.3680323607 0.0149610581 577.5258 + 143 -154.2558801483 0.175E-03 0.3680645390 0.0149615054 579.3108 + 147 -154.2558792969 0.172E-03 0.3680358141 0.0149618851 582.2171 + 149 -154.2559368187 0.173E-03 0.3683688833 0.0149719032 615.3535 + 163 -154.2559758971 0.163E-03 0.3686593265 0.0149763751 620.6544 + 172 -154.2559142361 0.162E-03 0.3683478827 0.0149637488 638.0025 + 184 -154.2559523505 0.148E-03 0.3685921367 0.0149695540 642.4605 + 186 -154.2559523809 0.147E-03 0.3685941778 0.0149693485 646.4037 + 188 -154.2559721095 0.146E-03 0.3687020374 0.0149730291 647.4468 + 190 -154.2559581528 0.146E-03 0.3686341875 0.0149700755 651.6699 + 191 -154.2559491522 0.145E-03 0.3685915386 0.0149681328 653.1906 + 198 -154.2559146435 0.141E-03 0.3684998383 0.0149583328 670.0536 + 199 -154.2559045758 0.140E-03 0.3684313527 0.0149566924 674.0655 + 220 -154.2559250025 0.132E-03 0.3685679538 0.0149598018 681.9918 + 221 -154.2559157374 0.131E-03 0.3685310713 0.0149575980 713.2286 + 234 -154.2559008272 0.126E-03 0.3683663223 0.0149580893 718.8862 + 257 -154.2558865426 0.118E-03 0.3683093458 0.0149547278 728.5991 + 270 -154.2559197201 0.114E-03 0.3684884561 0.0149615721 732.8511 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.012363 GB ] [ VIRT MEM : 13.618809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3198.655156 s ] [ CPU TIME: 220896.122134 s ] <<<<< .. + +* Number of generators 1490621 + +.. >>>>> [ RES MEM : 10.012363 GB ] [ VIRT MEM : 13.618809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3198.658742 s ] [ CPU TIME: 220896.376929 s ] <<<<< .. + +* Number of selectors 1490621 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 +* Number of tasks 1676047 +* Number of fragmented tasks 9844 +* Number of threads for PT2 72 +* Memory (Gb) 27.97871157776564 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2029862153 0.222E-02 0.3739230161 0.0146253976 209.5672 + 5 -154.2031099574 0.116E-02 0.3727936231 0.0147034486 218.7531 + 6 -154.2032699676 0.950E-03 0.3734718751 0.0147402634 220.1547 + 7 -154.2028304821 0.919E-03 0.3710056437 0.0146585724 252.2480 + 9 -154.2025787748 0.712E-03 0.3697543595 0.0146150318 278.1536 + 11 -154.2024516148 0.583E-03 0.3686325265 0.0146134778 287.2931 + 12 -154.2022122356 0.585E-03 0.3670999096 0.0145762670 305.6577 + 14 -154.2019749368 0.539E-03 0.3660275463 0.0145189178 344.7852 + 19 -154.2018249369 0.394E-03 0.3646567387 0.0145092594 367.9771 + 20 -154.2018194091 0.374E-03 0.3645710461 0.0145103483 396.5111 + 24 -154.2017317770 0.331E-03 0.3640682322 0.0144924219 418.2540 + 28 -154.2019738516 0.314E-03 0.3653874542 0.0145385416 452.2551 + 32 -154.2021147556 0.286E-03 0.3661724864 0.0145655687 476.3843 + 34 -154.2022578749 0.305E-03 0.3669249394 0.0145929882 501.4691 + 39 -154.2020710595 0.272E-03 0.3658668874 0.0145605432 504.0351 + 41 -154.2020505665 0.284E-03 0.3656065875 0.0145617868 529.2632 + 42 -154.2021582758 0.297E-03 0.3661727633 0.0145821094 538.2291 + 43 -154.2021472450 0.290E-03 0.3659622868 0.0145852159 584.9423 + 55 -154.2020722771 0.268E-03 0.3656792771 0.0145655621 598.0684 + 62 -154.2020077077 0.247E-03 0.3652690983 0.0145551977 620.9741 + 63 -154.2020446914 0.246E-03 0.3654801776 0.0145619200 623.5111 + 69 -154.2021311168 0.230E-03 0.3659986077 0.0145761149 656.6121 + 74 -154.2021994787 0.220E-03 0.3662384528 0.0145940124 664.1406 + 75 -154.2021916593 0.217E-03 0.3661874571 0.0145926123 669.0371 + 77 -154.2021468669 0.219E-03 0.3660078750 0.0145819814 674.1911 + 80 -154.2020744543 0.216E-03 0.3656533083 0.0145672366 688.6287 + 81 -154.2020949222 0.208E-03 0.3657885291 0.0145701926 696.2501 + 82 -154.2020988619 0.205E-03 0.3657696292 0.0145725319 747.0960 + 113 -154.2022023435 0.155E-03 0.3662193026 0.0145959584 762.8603 + 118 -154.2022084784 0.151E-03 0.3662139217 0.0145984311 770.2233 + 122 -154.2022465581 0.148E-03 0.3664070413 0.0146062835 778.5161 + 125 -154.2022900300 0.147E-03 0.3666610541 0.0146137663 796.6237 + 126 -154.2023113438 0.148E-03 0.3667731600 0.0146178420 815.2171 + 129 -154.2022987039 0.145E-03 0.3667098782 0.0146153893 817.1513 + 136 -154.2023049747 0.138E-03 0.3667742093 0.0146152129 828.6942 + 137 -154.2023016774 0.137E-03 0.3667810824 0.0146139464 834.2902 + 143 -154.2023248959 0.132E-03 0.3668838156 0.0146187409 835.4432 + 144 -154.2023288531 0.131E-03 0.3668756690 0.0146204943 853.1188 + 146 -154.2023291836 0.129E-03 0.3668897048 0.0146201749 857.6926 + 153 -154.2023016413 0.126E-03 0.3667563082 0.0146146738 859.3198 + 154 -154.2023017472 0.126E-03 0.3667575181 0.0146147300 860.6287 + 155 -154.2023279768 0.128E-03 0.3669022671 0.0146196935 875.9337 + 160 -154.2023226798 0.124E-03 0.3668709504 0.0146189558 885.4475 + 165 -154.2023068378 0.119E-03 0.3667986579 0.0146154911 904.6815 +========== ================= =========== =============== =============== ================= + n_d = 3711242 + Using pt2-matching weight in selection + # PT2 weight 1.444316 0.6923692 + # Total weight 1.444316 1.354981 + +.. >>>>> [ RES MEM : 10.013866 GB ] [ VIRT MEM : 13.319065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4113.568166 s ] [ CPU TIME: 285822.572265 s ] <<<<< .. + +* Number of generators 2561877 + +.. >>>>> [ RES MEM : 10.013866 GB ] [ VIRT MEM : 13.319065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4113.574213 s ] [ CPU TIME: 285823.001026 s ] <<<<< .. + +* Number of selectors 2561877 +* Number of comb teeth 100 +* pt2_n_tasks_max 257 + Using pt2-matching weight in selection + # PT2 weight 1.326018 0.7541376 + # Total weight 1.326018 1.475863 +* Correlation ratio 0.8798862995896132 + +Summary at N_det = 2624245 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18353498 -154.13078988 +# Excit. (au) 0.00000000 0.05274510 +# Excit. (eV) 0.00000000 1.43526782 +# PT2 -0.07238474 0.00011366 -0.07153569 0.00012018 +# rPT2 -0.07131772 0.00011198 -0.07050493 0.00011845 +# +# E+PT2 -154.25591972 0.00011366 -154.20232557 0.00012018 +# E+rPT2 -154.25485269 0.00011198 -154.20129481 0.00011845 +# Excit. (au) 0.00000000 0.00016074 0.05359415 0.00016542 +# Excit. (eV) 0.00000000 0.00437391 1.45837177 0.00450122 +# ============ ============================= ============================= + + N_det = 2624245 + N_states = 2 + N_sop = 148995 + + * State 1 + < S^2 > = -1.209185523606945E-010 + E = -154.183534976878 + Variance = 0.368488456128717 + PT norm = 0.122317505331735 + PT2 = -7.238474326802206E-002 + rPT2 = -7.131771808611470E-002 + E+PT2 = -154.255919720146 +/- 1.136589545135116E-004 + E+rPT2 = -154.254852694964 +/- 1.119835052248940E-004 + + * State 2 + < S^2 > = 1.99999993005276 + E = -154.130789877686 + Variance = 0.366885068690977 + PT norm = 0.120911845241812 + PT2 = -7.153568904404763E-002 + rPT2 = -7.050492993052447E-002 + E+PT2 = -154.202325566730 +/- 1.201845807341329E-004 + E+rPT2 = -154.201294807617 +/- 1.184528388084993E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.274509919217962E-002 1.43526781500353 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.359415341615408E-002 1.45837176626208 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.355788734775047E-002 1.45738491589013 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.709511394463 + Vee = 148.654869195225 + Vecp = 0.000000000000000E+000 + T = 154.032535442320 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.448862980442 + Vee = 148.439455201144 + Vecp = 0.000000000000000E+000 + T = 154.040046121571 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -154.26800128 + -0.0905 -154.26645695 + -0.1042 -154.26702485 + -0.1316 -154.26577760 + -0.1801 -154.26408890 + -0.2469 -154.26349212 + -0.3316 -154.26285780 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0756 -154.21432944 0.05367183 1.46048556 + -0.0842 -154.21118326 0.05527369 1.50407432 + -0.0987 -154.21137941 0.05564544 1.51419012 + -0.1299 -154.21097375 0.05480385 1.49128933 + -0.1818 -154.21041532 0.05367358 1.46053306 + -0.2482 -154.21080493 0.05268720 1.43369219 + -0.3325 -154.21088131 0.05197649 1.41435289 + =========== =================== =================== =================== + +* Number of unique beta determinants 542930 +* Number of unique alpha determinants 542930 + +.. >>>>> [ RES MEM : 10.818810 GB ] [ VIRT MEM : 15.068146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4334.299345 s ] [ CPU TIME: 301159.295417 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6335720 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.00647712871432 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1835349787 0.000000 0.196E-02 -154.1307898785 2.000000 0.124E-02 + 2 -154.1906639904 0.000001 0.314E-03 -154.1357703143 2.000000 0.979E-04 + 3 -154.1909475551 0.000000 0.408E-04 -154.1358878254 2.000000 0.163E-04 + 4 -154.1910197064 0.000000 0.935E-05 -154.1359118703 2.000000 0.156E-05 + 5 -154.1910422275 0.000000 0.352E-05 -154.1359157991 2.000000 0.325E-06 + 6 -154.1910511524 0.000000 0.141E-05 -154.1359166729 2.000000 0.113E-06 + 7 -154.1910553620 0.000000 0.608E-06 -154.1359169332 2.000000 0.227E-07 + 8 -154.1910566475 0.000000 0.117E-06 -154.1359169970 2.000000 0.485E-08 + 9 -154.1910569196 0.000000 0.335E-07 -154.1359170095 2.000000 0.983E-09 + 10 -154.1910569904 0.000000 0.919E-08 -154.1359170120 2.000000 0.185E-09 + 11 -154.1910570113 0.000000 0.175E-08 -154.1359170125 2.000000 0.352E-10 + 12 -154.1910570153 0.000000 0.272E-09 -154.1359170126 2.000000 0.629E-11 + 13 -154.1910570159 0.000000 0.414E-10 -154.1359170126 2.000000 0.130E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.518726 GB ] [ VIRT MEM : 22.030602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7205.113673 s ] [ CPU TIME: 497216.679365 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.532444 GB ] [ VIRT MEM : 14.760078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7205.969781 s ] [ CPU TIME: 497224.141410 s ] <<<<< .. + +* Energy of state 1 -154.1910570159251 +* S^2 of state 1 0.2797574311628189E-10 +* Energy of state 2 -154.1359170125758 +* S^2 of state 2 2.000000064190655 +* Saved determinants 6335720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.326018 0.7541376 + # Total weight 1.326018 1.463746 + +.. >>>>> [ RES MEM : 10.575043 GB ] [ VIRT MEM : 14.828678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7302.202960 s ] [ CPU TIME: 498302.401420 s ] <<<<< .. + +* Number of generators 6161372 + +.. >>>>> [ RES MEM : 10.575043 GB ] [ VIRT MEM : 14.828678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7302.216670 s ] [ CPU TIME: 498303.373031 s ] <<<<< .. + +* Number of selectors 6161372 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1910570159251 +* PT2 Energy denominator -154.1359170125758 + +.. >>>>> [ RES MEM : 12.731071 GB ] [ VIRT MEM : 16.992764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7307.981554 s ] [ CPU TIME: 498545.030966 s ] <<<<< .. + +* Number of generators 2657101 + +.. >>>>> [ RES MEM : 12.731071 GB ] [ VIRT MEM : 16.992764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7307.987324 s ] [ CPU TIME: 498545.036670 s ] <<<<< .. + +* Number of selectors 2657101 +* Number of comb teeth 100 +* pt2_n_tasks_max 266 +* Number of tasks 2834316 +* Number of fragmented tasks 6081 +* Number of threads for PT2 72 +* Memory (Gb) 28.82296633075923 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2548663647 0.184E-02 0.3331352419 0.0128031969 368.1398 + 4 -154.2551101675 0.128E-02 0.3344796809 0.0128462416 426.2979 + 5 -154.2558560826 0.123E-02 0.3389441282 0.0129765015 446.5156 + 6 -154.2559249651 0.104E-02 0.3387263780 0.0130106656 506.3040 + 7 -154.2561876981 0.893E-03 0.3390787001 0.0131005379 542.6658 + 8 -154.2568592158 0.102E-02 0.3425264401 0.0132414508 561.9377 + 9 -154.2567526325 0.863E-03 0.3424529346 0.0132025625 629.3609 + 12 -154.2571687672 0.751E-03 0.3446177439 0.0132860737 641.5321 + 14 -154.2572318675 0.636E-03 0.3452963533 0.0132850497 654.9070 + 15 -154.2572498408 0.592E-03 0.3453598635 0.0132881378 692.6336 + 17 -154.2571554675 0.527E-03 0.3450203596 0.0132611769 700.9587 + 19 -154.2570909077 0.476E-03 0.3445453112 0.0132509962 767.3496 + 22 -154.2568283422 0.445E-03 0.3434733726 0.0131871611 824.6752 + 27 -154.2567191871 0.370E-03 0.3425250795 0.0131793144 870.7416 + 29 -154.2566040072 0.364E-03 0.3420422105 0.0131520107 911.8253 + 31 -154.2568588370 0.397E-03 0.3432535226 0.0132069459 943.6196 + 34 -154.2568550155 0.374E-03 0.3433449766 0.0132027466 966.6005 + 38 -154.2569022937 0.364E-03 0.3434578353 0.0132157749 981.9906 + 39 -154.2568326383 0.361E-03 0.3430456061 0.0132032491 999.1827 + 42 -154.2567754712 0.334E-03 0.3426806114 0.0131941927 1033.1596 + 43 -154.2567711602 0.332E-03 0.3427653562 0.0131902014 1057.2895 + 44 -154.2568043526 0.326E-03 0.3428947972 0.0131981367 1091.4697 + 48 -154.2568768790 0.301E-03 0.3433832158 0.0132097302 1102.7876 + 60 -154.2569690944 0.266E-03 0.3439578565 0.0132250761 1107.6388 + 62 -154.2569308284 0.262E-03 0.3436939639 0.0132194699 1120.1636 + 63 -154.2569327191 0.258E-03 0.3436998031 0.0132198679 1128.8243 + 68 -154.2569509827 0.253E-03 0.3437513070 0.0132252690 1153.4770 + 75 -154.2569099370 0.238E-03 0.3436632831 0.0132117363 1188.9333 + 80 -154.2568773448 0.247E-03 0.3435564414 0.0132032902 1199.1138 + 82 -154.2568585246 0.241E-03 0.3434751558 0.0131989428 1252.6536 + 93 -154.2568412740 0.224E-03 0.3434407846 0.0131926448 1265.4646 + 96 -154.2569150844 0.220E-03 0.3437360952 0.0132100633 1276.4090 + 100 -154.2568959545 0.213E-03 0.3436797800 0.0132046333 1294.7768 + 105 -154.2568698923 0.204E-03 0.3436025797 0.0131975531 1316.4056 + 111 -154.2567886567 0.203E-03 0.3432295152 0.0131797594 1325.4730 + 114 -154.2567898711 0.200E-03 0.3432451608 0.0131794840 1334.5822 + 115 -154.2567987599 0.198E-03 0.3433026881 0.0131808284 1344.9383 + 118 -154.2567947352 0.194E-03 0.3432897756 0.0131796854 1362.4119 + 124 -154.2567319830 0.192E-03 0.3430336037 0.0131652470 1364.8356 + 125 -154.2567123306 0.191E-03 0.3429290817 0.0131614956 1381.4879 + 127 -154.2567381266 0.192E-03 0.3430362271 0.0131672845 1386.1080 + 128 -154.2567653863 0.192E-03 0.3431371661 0.0131741125 1412.4486 + 134 -154.2567796048 0.184E-03 0.3431658458 0.0131785249 1430.1926 + 143 -154.2567762746 0.187E-03 0.3431207002 0.0131787122 1449.2045 + 145 -154.2567838560 0.184E-03 0.3431627053 0.0131799424 1456.7385 + 149 -154.2567567948 0.181E-03 0.3430406657 0.0131740488 1475.8436 + 155 -154.2568117932 0.184E-03 0.3433003921 0.0131860576 1488.2526 + 156 -154.2567889302 0.185E-03 0.3431763424 0.0131815507 1524.3392 + 167 -154.2568145026 0.179E-03 0.3433636524 0.0131846247 1532.3654 + 169 -154.2568121168 0.176E-03 0.3433656485 0.0131838550 1545.9379 + 172 -154.2568395902 0.174E-03 0.3435251577 0.0131884994 1556.8036 + 174 -154.2568312597 0.172E-03 0.3435056153 0.0131861245 1576.4808 + 181 -154.2568695878 0.170E-03 0.3437421301 0.0131923619 1598.2465 + 188 -154.2568677679 0.165E-03 0.3437342112 0.0131919701 1605.5671 + 192 -154.2568751171 0.162E-03 0.3437452047 0.0131941018 1613.9576 + 197 -154.2568750100 0.159E-03 0.3437785382 0.0131927896 1618.3129 + 201 -154.2568646503 0.158E-03 0.3437716410 0.0131891430 1640.3566 + 203 -154.2568464935 0.157E-03 0.3436674175 0.0131857593 1648.7475 + 208 -154.2568246727 0.154E-03 0.3435786382 0.0131806840 1652.9037 + 216 -154.2568105890 0.150E-03 0.3434238890 0.0131801751 1666.8780 + 218 -154.2568145743 0.148E-03 0.3434092237 0.0131821647 1679.0936 + 222 -154.2568212550 0.148E-03 0.3434552098 0.0131830974 1683.1781 + 224 -154.2568155727 0.145E-03 0.3434233470 0.0131820309 1692.9373 + 229 -154.2568108770 0.143E-03 0.3433916839 0.0131813873 1700.5537 + 230 -154.2568356803 0.144E-03 0.3435283362 0.0131860771 1702.5707 + 231 -154.2568401607 0.144E-03 0.3435519855 0.0131869797 1736.9695 + 248 -154.2568464580 0.141E-03 0.3435577428 0.0131891304 1759.1076 + 257 -154.2568605885 0.139E-03 0.3436256101 0.0131921377 1762.9565 + 260 -154.2568876203 0.139E-03 0.3437642461 0.0131974139 1781.0993 + 267 -154.2568888416 0.136E-03 0.3437990183 0.0131969971 1784.9560 + 272 -154.2568903307 0.134E-03 0.3438107812 0.0131971263 1806.6252 + 280 -154.2568817682 0.131E-03 0.3437604537 0.0131956170 1810.0136 + 281 -154.2568855617 0.130E-03 0.3437751981 0.0131965672 1819.9129 + 288 -154.2568649717 0.129E-03 0.3436560732 0.0131930286 1825.1063 + 290 -154.2568599483 0.128E-03 0.3436431251 0.0131916279 1840.1340 + 292 -154.2568444363 0.128E-03 0.3435595426 0.0131885894 1843.6215 + 298 -154.2568343712 0.126E-03 0.3434922210 0.0131872669 1853.0231 + 307 -154.2568350228 0.123E-03 0.3434901939 0.0131875153 1855.4134 + 308 -154.2568375279 0.123E-03 0.3434981586 0.0131881777 1867.6313 + 316 -154.2568028003 0.121E-03 0.3433222879 0.0131814122 1899.9773 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 14.399948 GB ] [ VIRT MEM : 18.357803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9221.979424 s ] [ CPU TIME: 634438.372791 s ] <<<<< .. + +* Number of generators 3509936 + +.. >>>>> [ RES MEM : 14.399948 GB ] [ VIRT MEM : 18.357803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9221.986937 s ] [ CPU TIME: 634438.380234 s ] <<<<< .. + +* Number of selectors 3509936 +* Number of comb teeth 100 +* pt2_n_tasks_max 351 +* Number of tasks 3870322 +* Number of fragmented tasks 10171 +* Number of threads for PT2 72 +* Memory (Gb) 28.86839054793120 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2029882203 0.157E-02 0.3495621805 0.0134499044 410.5505 + 4 -154.2033103999 0.112E-02 0.3510671358 0.0135361264 441.5005 + 5 -154.2029050119 0.925E-03 0.3475792502 0.0135242772 498.6046 + 6 -154.2025529606 0.832E-03 0.3460955285 0.0134327328 624.9961 + 8 -154.2025594531 0.601E-03 0.3464312239 0.0134209110 645.8765 + 9 -154.2022714376 0.606E-03 0.3447438989 0.0133710133 727.7905 + 10 -154.2025717024 0.583E-03 0.3464997855 0.0134261050 751.8765 + 12 -154.2025290954 0.557E-03 0.3464814754 0.0134089239 767.0995 + 13 -154.2026422998 0.524E-03 0.3472889733 0.0134226433 834.7761 + 18 -154.2031232520 0.435E-03 0.3496065686 0.0135263738 894.8215 + 19 -154.2029898144 0.443E-03 0.3487994240 0.0135043605 930.7635 + 20 -154.2029629385 0.421E-03 0.3485859902 0.0135008846 1039.6715 + 23 -154.2030624318 0.424E-03 0.3487908123 0.0135308908 1045.9645 + 25 -154.2030098077 0.383E-03 0.3486445636 0.0135159891 1102.2706 + 28 -154.2029921263 0.359E-03 0.3485766617 0.0135100388 1166.2879 + 29 -154.2029533035 0.348E-03 0.3483893102 0.0135012372 1220.2626 + 32 -154.2030557050 0.331E-03 0.3490583167 0.0135157808 1248.2140 + 34 -154.2030188479 0.317E-03 0.3487321139 0.0135126903 1332.2495 + 39 -154.2031278678 0.288E-03 0.3493686175 0.0135329030 1349.8232 + 40 -154.2030883612 0.284E-03 0.3491778177 0.0135242021 1379.8475 + 42 -154.2030914658 0.270E-03 0.3492737909 0.0135218087 1456.9055 + 43 -154.2030381562 0.269E-03 0.3489820006 0.0135122556 1495.6736 + 47 -154.2030376814 0.249E-03 0.3490606658 0.0135095590 1589.4275 + 58 -154.2030387899 0.219E-03 0.3489040088 0.0135159633 1596.1201 + 62 -154.2030264222 0.215E-03 0.3488671503 0.0135118150 1608.2990 + 63 -154.2030328813 0.212E-03 0.3488827132 0.0135138930 1624.2045 + 67 -154.2030220575 0.207E-03 0.3488541562 0.0135104384 1626.0845 + 68 -154.2029962667 0.208E-03 0.3485578903 0.0135118433 1651.9916 + 71 -154.2029803053 0.201E-03 0.3485274939 0.0135063943 1719.3475 + 74 -154.2030034598 0.199E-03 0.3486972314 0.0135087522 1756.6797 + 80 -154.2028996667 0.193E-03 0.3481787160 0.0134883360 1766.7829 + 83 -154.2029040325 0.191E-03 0.3481329553 0.0134914043 1778.8899 + 84 -154.2028910067 0.189E-03 0.3480660701 0.0134892212 1807.6889 + 85 -154.2028639516 0.189E-03 0.3478943975 0.0134850379 1815.3319 + 93 -154.2029115635 0.179E-03 0.3482063758 0.0134916159 1818.4625 + 96 -154.2029124033 0.176E-03 0.3482141356 0.0134917299 1840.8549 + 101 -154.2029452743 0.168E-03 0.3483980615 0.0134969549 1846.0384 + 103 -154.2029264839 0.166E-03 0.3483224894 0.0134924047 1852.4925 + 104 -154.2029642546 0.169E-03 0.3485239726 0.0134996175 1860.2175 + 107 -154.2029446869 0.168E-03 0.3484583728 0.0134944641 1882.1395 + 110 -154.2029073497 0.172E-03 0.3482598165 0.0134872158 1910.8648 + 113 -154.2028854629 0.169E-03 0.3481392175 0.0134834178 1925.4615 + 118 -154.2028604096 0.164E-03 0.3479996799 0.0134785760 1934.5325 + 120 -154.2028857618 0.162E-03 0.3481495722 0.0134830295 1942.5680 + 123 -154.2028823870 0.161E-03 0.3481018266 0.0134834941 1960.0519 + 125 -154.2028813302 0.159E-03 0.3481110076 0.0134830099 1974.2545 + 127 -154.2028822912 0.158E-03 0.3481384077 0.0134823235 1976.5021 + 128 -154.2028667599 0.157E-03 0.3480466641 0.0134796384 2020.3926 + 135 -154.2028777313 0.154E-03 0.3481903301 0.0134785606 2030.7245 + 137 -154.2028696249 0.153E-03 0.3481829870 0.0134758017 2045.2265 + 139 -154.2028774315 0.151E-03 0.3482363388 0.0134768041 2065.8807 + 144 -154.2028966499 0.146E-03 0.3483538947 0.0134797200 2079.9179 + 148 -154.2028937433 0.144E-03 0.3484179860 0.0134765084 2108.4035 + 153 -154.2029029730 0.140E-03 0.3485211182 0.0134766366 2128.1813 + 154 -154.2029271211 0.139E-03 0.3486979500 0.0134796040 2144.3946 + 158 -154.2029324489 0.138E-03 0.3487298954 0.0134806474 2155.8865 + 160 -154.2029286224 0.136E-03 0.3487180539 0.0134795347 2163.9448 + 162 -154.2029427701 0.136E-03 0.3488192127 0.0134812142 2175.8920 + 163 -154.2029339128 0.135E-03 0.3487695867 0.0134796012 2180.5805 + 165 -154.2029405405 0.134E-03 0.3488063925 0.0134808331 2190.0746 + 166 -154.2029356741 0.133E-03 0.3487835225 0.0134798455 2202.5648 + 170 -154.2029319717 0.130E-03 0.3487633354 0.0134794046 2220.2258 + 172 -154.2029303970 0.129E-03 0.3487441075 0.0134794952 2254.5867 + 182 -154.2029530460 0.128E-03 0.3489026980 0.0134828855 2263.6413 + 186 -154.2029799599 0.126E-03 0.3490609203 0.0134874580 2281.6865 +========== ================= =========== =============== =============== ================= + n_d = 8960061 + Using pt2-matching weight in selection + # PT2 weight 1.326018 0.7541376 + # Total weight 1.326018 1.463746 + +.. >>>>> [ RES MEM : 13.534840 GB ] [ VIRT MEM : 16.908455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11526.333934 s ] [ CPU TIME: 798211.128586 s ] <<<<< .. + +* Number of generators 6161372 + +.. >>>>> [ RES MEM : 13.534840 GB ] [ VIRT MEM : 16.908455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11526.347524 s ] [ CPU TIME: 798211.142093 s ] <<<<< .. + +* Number of selectors 6161372 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.104663 0.9052539 + # Total weight 1.104663 1.757056 +* Correlation ratio 0.8909329521525599 + +Summary at N_det = 6335720 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19105702 -154.13591701 +# Excit. (au) 0.00000000 0.05514000 +# Excit. (eV) 0.00000000 1.50043650 +# PT2 -0.06573164 0.00011893 -0.06706122 0.00012559 +# rPT2 -0.06487665 0.00011738 -0.06616880 0.00012392 +# +# E+PT2 -154.25678865 0.00011893 -154.20297823 0.00012559 +# E+rPT2 -154.25593366 0.00011738 -154.20208581 0.00012392 +# Excit. (au) 0.00000000 0.00016819 0.05381042 0.00017296 +# Excit. (eV) 0.00000000 0.00457668 1.46425664 0.00470660 +# ============ ============================= ============================= + + N_det = 6335720 + N_states = 2 + N_sop = 264692 + + * State 1 + < S^2 > = 2.797574311628189E-011 + E = -154.191057015925 + Variance = 0.343243835265654 + PT norm = 0.114798557246409 + PT2 = -6.573163736559973E-002 + rPT2 = -6.487664693128453E-002 + E+PT2 = -154.256788653291 +/- 1.189281222276975E-004 + E+rPT2 = -154.255933662856 +/- 1.173811897161857E-004 + + * State 2 + < S^2 > = 2.00000006419066 + E = -154.135917012576 + Variance = 0.349052866707795 + PT norm = 0.116133791333872 + PT2 = -6.706122228505836E-002 + rPT2 = -6.616879987709944E-002 + E+PT2 = -154.202978234861 +/- 1.255897702675623E-004 + E+rPT2 = -154.202085812453 +/- 1.239184746755915E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.514000334937919E-002 1.50043650194301 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.381041842992056E-002 1.46425663933132 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.384785040357087E-002 1.46527521561338 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.716554191471 + Vee = 148.637943562589 + Vecp = 0.000000000000000E+000 + T = 154.048981832916 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.451708592781 + Vee = 148.426976283950 + Vecp = 0.000000000000000E+000 + T = 154.050243516214 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0713 -154.26682154 + -0.0801 -154.26749139 + -0.0905 -154.26670295 + -0.1042 -154.26701737 + -0.1316 -154.26603030 + -0.1801 -154.26449366 + -0.2469 -154.26384429 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0705 -154.21415645 0.05266509 1.43309066 + -0.0756 -154.21424835 0.05324303 1.44881732 + -0.0842 -154.21210622 0.05459673 1.48565327 + -0.0987 -154.21179322 0.05522416 1.50272643 + -0.1299 -154.21122996 0.05480034 1.49119372 + -0.1818 -154.21062707 0.05386659 1.46578520 + -0.2482 -154.21091402 0.05293027 1.44030651 + =========== =================== =================== =================== + +* Number of unique beta determinants 1078362 +* Number of unique alpha determinants 1078362 + +.. >>>>> [ RES MEM : 14.485989 GB ] [ VIRT MEM : 19.463718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12609.400208 s ] [ CPU TIME: 873600.958846 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15295800 +* Number of threads for diagonalization 72 +* Memory(Gb) 23.47111443802714 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1910570169 0.000000 0.143E-02 -154.1359170132 2.000000 0.124E-02 + 2 -154.1968682117 0.000000 0.161E-03 -154.1411719619 2.000000 0.110E-03 + 3 -154.1970182182 0.000000 0.187E-04 -154.1412883206 2.000000 0.142E-04 + 4 -154.1970471606 0.000000 0.170E-05 -154.1413090550 2.000000 0.832E-06 + 5 -154.1970512280 0.000000 0.377E-06 -154.1413113013 2.000000 0.192E-06 + 6 -154.1970521489 0.000000 0.127E-06 -154.1413116869 2.000000 0.265E-07 + 7 -154.1970524645 0.000000 0.411E-07 -154.1413117622 2.000000 0.488E-08 + 8 -154.1970525905 0.000000 0.902E-08 -154.1413117764 2.000000 0.113E-08 + 9 -154.1970526127 0.000000 0.172E-08 -154.1413117795 2.000000 0.287E-09 + 10 -154.1970526167 0.000000 0.394E-09 -154.1413117802 2.000000 0.651E-10 + 11 -154.1970526177 0.000000 0.104E-09 -154.1413117804 2.000000 0.158E-10 + 12 -154.1970526179 0.000000 0.211E-10 -154.1413117805 2.000000 0.370E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.801830 GB ] [ VIRT MEM : 38.137138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25580.793326 s ] [ CPU TIME: 1769391.912288 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.619251 GB ] [ VIRT MEM : 20.586342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25582.463781 s ] [ CPU TIME: 1769399.513235 s ] <<<<< .. + +* Energy of state 1 -154.1970526179090 +* S^2 of state 1 0.1161024966739694E-10 +* Energy of state 2 -154.1413117804523 +* S^2 of state 2 2.000000047125116 +* Saved determinants 15295800 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.104663 0.9052539 + # Total weight 1.104663 1.752599 + +.. >>>>> [ RES MEM : 14.335857 GB ] [ VIRT MEM : 18.377087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25816.745939 s ] [ CPU TIME: 1771904.790955 s ] <<<<< .. + +* Number of generators 14852904 + +.. >>>>> [ RES MEM : 14.335857 GB ] [ VIRT MEM : 18.377087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25816.778449 s ] [ CPU TIME: 1771907.126485 s ] <<<<< .. + +* Number of selectors 14852904 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1970526179090 +* PT2 Energy denominator -154.1413117804523 + +.. >>>>> [ RES MEM : 19.485893 GB ] [ VIRT MEM : 23.543121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25830.597426 s ] [ CPU TIME: 1772427.567711 s ] <<<<< .. + +* Number of generators 5984544 + +.. >>>>> [ RES MEM : 19.485893 GB ] [ VIRT MEM : 23.543121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25830.610083 s ] [ CPU TIME: 1772427.580287 s ] <<<<< .. + +* Number of selectors 5984544 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6224969 +* Number of fragmented tasks 6280 +* Number of threads for PT2 72 +* Memory (Gb) 30.88018483996391 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2600942200 0.216E-02 0.3338921362 0.0124197094 766.0087 + 4 -154.2587413073 0.210E-02 0.3267755578 0.0121657597 890.5266 + 5 -154.2590340085 0.161E-02 0.3280458886 0.0122273632 987.0779 + 6 -154.2592643881 0.137E-02 0.3300030443 0.0122443386 1109.6130 + 7 -154.2588933884 0.118E-02 0.3280767481 0.0121739457 1153.0876 + 8 -154.2584822437 0.111E-02 0.3260564207 0.0120904504 1236.9413 + 9 -154.2577218348 0.120E-02 0.3221816512 0.0119388010 1378.8706 + 10 -154.2580783191 0.114E-02 0.3240666887 0.0120051525 1412.9036 + 11 -154.2579235887 0.104E-02 0.3233201910 0.0119731619 1414.3712 + 12 -154.2580683903 0.951E-03 0.3237125791 0.0120148590 1432.6121 + 13 -154.2582294292 0.889E-03 0.3242636176 0.0120587143 1469.0937 + 14 -154.2582616777 0.822E-03 0.3245180325 0.0120614876 1541.6919 + 15 -154.2581608818 0.771E-03 0.3239500313 0.0120434423 1559.0947 + 18 -154.2575685607 0.759E-03 0.3206864727 0.0119343449 1643.6786 + 19 -154.2575109282 0.720E-03 0.3201708482 0.0119314607 1725.4183 + 20 -154.2575407890 0.683E-03 0.3207306617 0.0119241897 1808.7785 + 21 -154.2576489117 0.651E-03 0.3212652184 0.0119482196 1814.6935 + 24 -154.2577320612 0.601E-03 0.3218601312 0.0119599385 1816.9027 + 25 -154.2579184287 0.606E-03 0.3228558627 0.0119957098 1845.1167 + 27 -154.2578837750 0.618E-03 0.3228145286 0.0119842082 1948.2256 + 28 -154.2578658390 0.596E-03 0.3227391844 0.0119797119 2003.0952 + 29 -154.2578763473 0.578E-03 0.3228520661 0.0119804604 2011.9878 + 30 -154.2579881476 0.572E-03 0.3233849147 0.0120044431 2077.7527 + 32 -154.2579815180 0.537E-03 0.3233047871 0.0120044723 2122.6178 + 33 -154.2579925826 0.522E-03 0.3233674756 0.0120068595 2133.3367 + 34 -154.2579993174 0.506E-03 0.3233880222 0.0120090930 2188.1561 + 36 -154.2581322027 0.516E-03 0.3242728276 0.0120290999 2221.1316 + 39 -154.2581269436 0.474E-03 0.3241720192 0.0120311918 2228.8270 + 40 -154.2581362241 0.463E-03 0.3242252349 0.0120329719 2242.5437 + 41 -154.2581305408 0.452E-03 0.3242554937 0.0120299356 2274.7862 + 42 -154.2581248253 0.441E-03 0.3242255638 0.0120285911 2312.9770 + 43 -154.2581347098 0.428E-03 0.3242553511 0.0120317344 2335.1025 + 44 -154.2581030320 0.419E-03 0.3240182598 0.0120277862 2417.2437 + 46 -154.2580347111 0.407E-03 0.3236489750 0.0120151656 2438.8421 + 52 -154.2580863272 0.382E-03 0.3237039126 0.0120336442 2445.5514 + 53 -154.2580928492 0.375E-03 0.3238751399 0.0120300242 2448.9083 + 54 -154.2580516639 0.372E-03 0.3236804756 0.0120218023 2452.3952 + 55 -154.2580866148 0.367E-03 0.3238106893 0.0120308996 2469.0710 + 56 -154.2581352993 0.364E-03 0.3240954795 0.0120392814 2507.6898 + 58 -154.2580685779 0.351E-03 0.3238233581 0.0120241508 2523.7064 + 63 -154.2578439239 0.338E-03 0.3227328568 0.0119765237 2541.2113 + 65 -154.2577694583 0.326E-03 0.3222700860 0.0119648442 2551.5090 + 67 -154.2578176395 0.319E-03 0.3225438685 0.0119731193 2574.8347 + 68 -154.2578279590 0.314E-03 0.3226364473 0.0119738435 2586.4535 + 69 -154.2577766430 0.310E-03 0.3223815658 0.0119634674 2596.5864 + 70 -154.2577388273 0.307E-03 0.3221822943 0.0119561478 2601.3570 + 71 -154.2577146382 0.307E-03 0.3221376236 0.0119487347 2624.5408 + 74 -154.2577335774 0.305E-03 0.3222873490 0.0119508684 2663.7958 + 78 -154.2577913377 0.290E-03 0.3226360257 0.0119605665 2706.2200 + 80 -154.2577513006 0.285E-03 0.3224321483 0.0119527255 2714.3537 + 82 -154.2577357835 0.285E-03 0.3223654534 0.0119494936 2725.4767 + 83 -154.2577088958 0.283E-03 0.3222160864 0.0119445468 2749.9847 + 85 -154.2577244447 0.284E-03 0.3223137128 0.0119467235 2766.9963 + 86 -154.2577050884 0.281E-03 0.3221946786 0.0119437629 2769.2329 + 87 -154.2576439596 0.284E-03 0.3218640775 0.0119319881 2772.6299 + 89 -154.2576371329 0.282E-03 0.3217887195 0.0119322884 2781.5976 + 91 -154.2576439304 0.276E-03 0.3218723038 0.0119322231 2788.7612 + 92 -154.2576596682 0.272E-03 0.3219024201 0.0119368626 2823.8420 + 96 -154.2576574832 0.261E-03 0.3218790527 0.0119370700 2883.8033 + 104 -154.2576475779 0.251E-03 0.3219127631 0.0119328994 2901.7851 + 105 -154.2576377865 0.249E-03 0.3219008312 0.0119294550 2921.2791 + 110 -154.2576621311 0.239E-03 0.3221072172 0.0119316949 2926.0705 + 113 -154.2576316927 0.237E-03 0.3219088279 0.0119268609 2946.4360 + 114 -154.2576585412 0.237E-03 0.3220240130 0.0119332015 2952.2202 + 115 -154.2576439708 0.235E-03 0.3219516533 0.0119301332 2965.1700 + 116 -154.2576657499 0.234E-03 0.3220475081 0.0119349018 2986.0133 + 120 -154.2576014284 0.228E-03 0.3217248801 0.0119217493 3022.1934 + 124 -154.2575824162 0.223E-03 0.3216053437 0.0119185929 3026.7953 + 125 -154.2575652887 0.222E-03 0.3215455344 0.0119144317 3070.8331 + 127 -154.2575763056 0.221E-03 0.3215974809 0.0119168635 3083.4659 + 128 -154.2575809844 0.220E-03 0.3215885998 0.0119186216 3129.5996 + 131 -154.2575352139 0.219E-03 0.3213370840 0.0119099967 3133.1029 + 134 -154.2574941271 0.216E-03 0.3211270281 0.0119015187 3136.9692 + 137 -154.2575235189 0.214E-03 0.3213286481 0.0119057665 3166.8472 + 141 -154.2575768448 0.212E-03 0.3216012421 0.0119168003 3178.5608 + 142 -154.2575743890 0.211E-03 0.3215832085 0.0119164945 3193.4564 + 143 -154.2575727861 0.210E-03 0.3215709134 0.0119165811 3199.6373 + 146 -154.2575441787 0.207E-03 0.3214054505 0.0119115220 3217.3764 + 148 -154.2575373067 0.204E-03 0.3213609115 0.0119103700 3266.7796 + 153 -154.2574940778 0.197E-03 0.3211675059 0.0119006717 3284.8180 + 156 -154.2574724778 0.193E-03 0.3210507847 0.0118966116 3295.3706 + 159 -154.2574834464 0.192E-03 0.3210501213 0.0119006296 3311.2805 + 160 -154.2574840187 0.191E-03 0.3210720144 0.0119000715 3368.2324 + 163 -154.2574381580 0.189E-03 0.3208386934 0.0118908021 3384.1042 + 169 -154.2574295030 0.184E-03 0.3208102514 0.0118889682 3398.4969 + 172 -154.2574406170 0.180E-03 0.3208700467 0.0118910093 3422.8112 + 175 -154.2574444126 0.178E-03 0.3209000726 0.0118914895 3430.8119 + 176 -154.2574718547 0.178E-03 0.3210607570 0.0118964754 3449.1073 + 177 -154.2574603992 0.177E-03 0.3210008521 0.0118942472 3454.3350 + 182 -154.2574306288 0.175E-03 0.3208379285 0.0118890744 3507.6856 + 190 -154.2573978417 0.170E-03 0.3205969117 0.0118846812 3553.4456 + 198 -154.2574205295 0.165E-03 0.3206778501 0.0118904271 3580.9574 + 201 -154.2574122994 0.163E-03 0.3206423173 0.0118884417 3585.9267 + 207 -154.2573919631 0.161E-03 0.3205074249 0.0118854649 3612.7597 + 213 -154.2573990212 0.158E-03 0.3205200001 0.0118875625 3616.1457 + 214 -154.2573896941 0.157E-03 0.3204669652 0.0118858746 3619.1997 + 216 -154.2573913133 0.158E-03 0.3204780082 0.0118859798 3636.5116 + 217 -154.2573766404 0.156E-03 0.3204319786 0.0118816908 3644.2596 + 218 -154.2573702836 0.155E-03 0.3204018664 0.0118803173 3661.0511 + 221 -154.2573703529 0.155E-03 0.3204148947 0.0118797955 3691.8456 + 228 -154.2573349505 0.152E-03 0.3202398982 0.0118724559 3707.0213 + 230 -154.2573648562 0.151E-03 0.3203725716 0.0118794133 3714.5904 + 232 -154.2573815127 0.151E-03 0.3204626368 0.0118826092 3725.4452 + 234 -154.2574094425 0.151E-03 0.3205842043 0.0118887910 3730.6133 + 235 -154.2574062809 0.150E-03 0.3205697230 0.0118880627 3756.6648 + 242 -154.2573930423 0.147E-03 0.3205006635 0.0118856063 3759.8476 + 247 -154.2574103556 0.146E-03 0.3205626659 0.0118899151 3799.8098 + 250 -154.2574119128 0.146E-03 0.3205638323 0.0118903350 3807.9226 + 259 -154.2573590614 0.141E-03 0.3203332654 0.0118778555 3832.9084 + 262 -154.2573572422 0.140E-03 0.3203287470 0.0118773972 3834.3774 + 264 -154.2573442574 0.139E-03 0.3202796815 0.0118741949 3851.2728 + 267 -154.2573498647 0.137E-03 0.3203292705 0.0118746701 3868.2058 + 270 -154.2573590812 0.136E-03 0.3203750294 0.0118763722 3899.0757 + 272 -154.2573579669 0.135E-03 0.3203747973 0.0118759437 3927.7701 + 284 -154.2573766541 0.132E-03 0.3205178416 0.0118774960 3933.4447 + 287 -154.2573868019 0.131E-03 0.3205719524 0.0118795211 3942.1790 + 289 -154.2573768401 0.131E-03 0.3205034622 0.0118780764 3965.4007 + 297 -154.2574228349 0.129E-03 0.3207297990 0.0118876790 4028.5437 + 311 -154.2573901619 0.127E-03 0.3205252783 0.0118825779 4061.9757 + 316 -154.2573900417 0.126E-03 0.3205309339 0.0118824031 4064.0403 + 317 -154.2573975663 0.126E-03 0.3205768341 0.0118836527 4070.4028 + 322 -154.2573801718 0.124E-03 0.3204984168 0.0118798373 4078.1607 + 328 -154.2574115953 0.124E-03 0.3206786950 0.0118854583 4095.8787 + 332 -154.2574277355 0.124E-03 0.3207791549 0.0118880582 4118.6765 + 342 -154.2574366292 0.122E-03 0.3208038751 0.0118905550 4156.3027 + 352 -154.2574198652 0.118E-03 0.3206872846 0.0118881086 4175.8254 + 353 -154.2574185453 0.118E-03 0.3206792534 0.0118878705 4196.4550 + 363 -154.2574381550 0.116E-03 0.3208210006 0.0118905437 4216.1766 + 371 -154.2574462037 0.114E-03 0.3208641692 0.0118922677 4232.9205 + 384 -154.2574628351 0.113E-03 0.3209457291 0.0118959871 4237.3097 + 387 -154.2574553898 0.113E-03 0.3209099068 0.0118944912 4252.0882 + 389 -154.2574485058 0.112E-03 0.3208735961 0.0118931904 4257.5420 + 390 -154.2574482802 0.112E-03 0.3208682567 0.0118932424 4272.1785 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 20.063847 GB ] [ VIRT MEM : 24.718281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30138.476762 s ] [ CPU TIME: 2076933.874004 s ] <<<<< .. + +* Number of generators 8886371 + +.. >>>>> [ RES MEM : 20.063847 GB ] [ VIRT MEM : 24.718281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30138.495468 s ] [ CPU TIME: 2076933.892611 s ] <<<<< .. + +* Number of selectors 8886371 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9281410 +* Number of fragmented tasks 10368 +* Number of threads for PT2 72 +* Memory (Gb) 31.02363550353795 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2040306715 0.115E-02 0.3319735390 0.0123997216 710.0655 + 4 -154.2052386942 0.164E-02 0.3378598073 0.0126515057 793.8503 + 5 -154.2050545596 0.125E-02 0.3375649660 0.0125895784 914.0530 + 6 -154.2043355477 0.126E-02 0.3328717943 0.0124832633 1087.5193 + 7 -154.2046440052 0.111E-02 0.3339905140 0.0125601413 1170.3232 + 8 -154.2042516159 0.104E-02 0.3318716816 0.0124857160 1210.4166 + 9 -154.2036058152 0.113E-02 0.3283106350 0.0123685838 1354.9274 + 10 -154.2034375659 0.999E-03 0.3275646427 0.0123309488 1368.2456 + 12 -154.2033874051 0.849E-03 0.3271308764 0.0123291202 1546.1865 + 14 -154.2033253309 0.722E-03 0.3270108568 0.0123117372 1621.9783 + 15 -154.2032105321 0.677E-03 0.3265358174 0.0122848607 1632.6736 + 17 -154.2030850157 0.638E-03 0.3257016913 0.0122654909 1671.8914 + 18 -154.2031755476 0.608E-03 0.3263450065 0.0122775495 1754.9322 + 19 -154.2030052210 0.590E-03 0.3251793231 0.0122543658 1854.0877 + 20 -154.2030109043 0.560E-03 0.3254847071 0.0122469919 1972.7246 + 22 -154.2031159355 0.515E-03 0.3262117359 0.0122600674 1999.8579 + 24 -154.2031188747 0.471E-03 0.3259512459 0.0122732206 2038.5933 + 27 -154.2032429672 0.435E-03 0.3267314734 0.0122928660 2169.3023 + 28 -154.2033046091 0.423E-03 0.3269705477 0.0123069502 2247.3643 + 29 -154.2032774912 0.409E-03 0.3268841238 0.0122995058 2333.0304 + 30 -154.2032456501 0.388E-03 0.3266809642 0.0122942484 2364.2393 + 31 -154.2032126286 0.377E-03 0.3264978450 0.0122879062 2403.1052 + 32 -154.2032016552 0.365E-03 0.3263890209 0.0122881935 2482.1216 + 34 -154.2032572578 0.342E-03 0.3268367863 0.0122934907 2580.9815 + 35 -154.2032385866 0.332E-03 0.3266643967 0.0122917000 2584.9443 + 36 -154.2033614067 0.346E-03 0.3272557531 0.0123176104 2644.7562 + 39 -154.2034646075 0.327E-03 0.3278715550 0.0123344382 2667.4344 + 40 -154.2034214546 0.322E-03 0.3277466059 0.0123229352 2711.2184 + 41 -154.2034973526 0.318E-03 0.3282427935 0.0123356893 2756.3812 + 42 -154.2035222475 0.311E-03 0.3283655156 0.0123404334 2832.1343 + 43 -154.2035260470 0.304E-03 0.3283830958 0.0123414031 2916.6703 + 45 -154.2035525773 0.293E-03 0.3286182830 0.0123436434 2930.3523 + 47 -154.2034825778 0.286E-03 0.3282662702 0.0123296878 2957.8053 + 48 -154.2035486998 0.295E-03 0.3284528903 0.0123488519 3026.3493 + 50 -154.2035467656 0.289E-03 0.3285218227 0.0123447567 3034.6868 + 51 -154.2035528012 0.288E-03 0.3284652832 0.0123490648 3053.6862 + 52 -154.2035519956 0.282E-03 0.3284647808 0.0123485934 3078.0943 + 53 -154.2035689748 0.278E-03 0.3285895430 0.0123503228 3142.1263 + 54 -154.2035604873 0.274E-03 0.3284789115 0.0123514432 3167.5833 + 58 -154.2035884400 0.264E-03 0.3286780132 0.0123544988 3188.4819 + 60 -154.2036965581 0.267E-03 0.3294012004 0.0123708042 3217.8696 + 63 -154.2036978190 0.252E-03 0.3294433145 0.0123702087 3250.6602 + 67 -154.2036293579 0.247E-03 0.3290993376 0.0123575278 3350.8482 + 73 -154.2036573408 0.243E-03 0.3292364322 0.0123622490 3369.7868 + 74 -154.2036260226 0.241E-03 0.3290848860 0.0123556582 3382.0383 + 77 -154.2035642524 0.239E-03 0.3287697101 0.0123429184 3487.1324 + 80 -154.2035337589 0.232E-03 0.3286083515 0.0123369276 3543.3545 + 82 -154.2035357652 0.227E-03 0.3286406887 0.0123362330 3569.1902 + 84 -154.2035362057 0.222E-03 0.3285826634 0.0123381911 3575.4899 + 87 -154.2034788519 0.212E-03 0.3281769401 0.0123308395 3603.4603 + 88 -154.2034637271 0.210E-03 0.3281589394 0.0123262131 3639.4312 + 89 -154.2035044845 0.212E-03 0.3283504586 0.0123349019 3652.5720 + 93 -154.2035669844 0.208E-03 0.3286893428 0.0123459901 3672.2521 + 96 -154.2036468932 0.212E-03 0.3290602218 0.0123626261 3697.5833 + 98 -154.2036280554 0.209E-03 0.3289356500 0.0123595687 3722.7573 + 101 -154.2036005361 0.206E-03 0.3288596428 0.0123523166 3739.3305 + 103 -154.2035914149 0.204E-03 0.3288672695 0.0123487855 3773.5252 + 105 -154.2035892903 0.200E-03 0.3288673259 0.0123479474 3819.8112 + 110 -154.2035607294 0.199E-03 0.3286718265 0.0123444159 3822.6982 + 112 -154.2035379512 0.196E-03 0.3285601545 0.0123395154 3835.9813 + 113 -154.2035307961 0.195E-03 0.3285238554 0.0123381901 3845.0083 + 115 -154.2035346642 0.192E-03 0.3285332323 0.0123391127 3888.3923 + 118 -154.2035122812 0.186E-03 0.3282845237 0.0123394599 3900.5063 + 120 -154.2034847824 0.184E-03 0.3281429605 0.0123342160 3923.1003 + 123 -154.2034770171 0.180E-03 0.3281313450 0.0123310042 3951.1778 + 125 -154.2035046934 0.183E-03 0.3282540795 0.0123371386 3984.7162 + 126 -154.2034958083 0.182E-03 0.3281887976 0.0123359269 3993.0744 + 127 -154.2035123544 0.181E-03 0.3282623481 0.0123393347 4009.8883 + 128 -154.2035133771 0.180E-03 0.3282941313 0.0123386443 4023.0773 + 131 -154.2035265475 0.179E-03 0.3283594014 0.0123413692 4030.2122 + 132 -154.2035303614 0.178E-03 0.3283754716 0.0123422294 4041.1373 + 134 -154.2035592139 0.177E-03 0.3285188969 0.0123482069 4057.1935 + 136 -154.2035455631 0.174E-03 0.3284425789 0.0123457380 4085.5944 + 138 -154.2035458622 0.169E-03 0.3284425625 0.0123459297 4124.2615 + 139 -154.2035559062 0.168E-03 0.3284863741 0.0123480488 4132.2862 + 142 -154.2035734686 0.167E-03 0.3285434421 0.0123523419 4142.9622 + 143 -154.2035913556 0.167E-03 0.3286305482 0.0123559361 4205.3364 + 150 -154.2036017763 0.156E-03 0.3286794759 0.0123582057 4211.8565 + 151 -154.2035851221 0.156E-03 0.3285659986 0.0123557883 4224.7830 + 152 -154.2035901498 0.155E-03 0.3286262498 0.0123557909 4242.5387 + 153 -154.2036021423 0.155E-03 0.3286907732 0.0123579722 4288.0753 + 155 -154.2036002821 0.153E-03 0.3286795785 0.0123579020 4312.0099 + 156 -154.2036203499 0.155E-03 0.3287832079 0.0123615888 4336.8432 + 161 -154.2035990192 0.151E-03 0.3286544019 0.0123577091 4366.3503 + 165 -154.2036098680 0.149E-03 0.3287192897 0.0123597511 4381.2014 + 169 -154.2035907184 0.146E-03 0.3286053116 0.0123564844 4426.3793 + 171 -154.2035676459 0.146E-03 0.3284708057 0.0123524741 4469.7202 + 174 -154.2035661993 0.144E-03 0.3284874619 0.0123514691 4480.6142 + 175 -154.2035615241 0.142E-03 0.3284676108 0.0123503508 4526.4922 + 177 -154.2035416947 0.142E-03 0.3283460986 0.0123470462 4545.1226 + 182 -154.2035334750 0.140E-03 0.3283105437 0.0123454185 4554.5112 + 187 -154.2035308699 0.137E-03 0.3283208580 0.0123443260 4588.0398 + 191 -154.2035383966 0.136E-03 0.3284206663 0.0123441247 4616.7636 + 195 -154.2035449175 0.136E-03 0.3284628858 0.0123452774 4654.3663 + 201 -154.2035329740 0.132E-03 0.3284046852 0.0123429901 4670.7431 + 203 -154.2035462678 0.132E-03 0.3284691586 0.0123456439 4714.4802 + 207 -154.2035306202 0.129E-03 0.3283510387 0.0123437482 4715.6032 + 212 -154.2034842624 0.128E-03 0.3280934936 0.0123350319 4720.4973 + 214 -154.2034709535 0.127E-03 0.3280026412 0.0123330053 4758.2143 + 215 -154.2034755341 0.127E-03 0.3280257975 0.0123339537 4769.4088 + 216 -154.2034865528 0.127E-03 0.3280747339 0.0123364337 4793.3015 + 217 -154.2034766673 0.124E-03 0.3280262010 0.0123344393 4807.0853 + 222 -154.2034753555 0.123E-03 0.3280186199 0.0123340812 4815.0593 + 223 -154.2034711928 0.122E-03 0.3280116755 0.0123328440 4841.2983 + 226 -154.2034713157 0.121E-03 0.3280075082 0.0123328572 4842.2984 + 228 -154.2034678093 0.120E-03 0.3279878893 0.0123322109 4852.3566 + 231 -154.2034555520 0.117E-03 0.3279162820 0.0123300621 4861.0495 + 234 -154.2034596037 0.116E-03 0.3279367063 0.0123308421 4875.8618 + 236 -154.2034631038 0.115E-03 0.3279442375 0.0123318056 4883.7865 + 237 -154.2034617685 0.115E-03 0.3279244859 0.0123318714 4897.6706 +========== ================= =========== =============== =============== ================= + n_d = 21631527 + Using pt2-matching weight in selection + # PT2 weight 1.104663 0.9052539 + # Total weight 1.104663 1.752599 + +.. >>>>> [ RES MEM : 19.112778 GB ] [ VIRT MEM : 22.311848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35097.121925 s ] [ CPU TIME: 2428286.611937 s ] <<<<< .. + +* Number of generators 14852904 + +.. >>>>> [ RES MEM : 19.112778 GB ] [ VIRT MEM : 22.311848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35097.152899 s ] [ CPU TIME: 2428286.642781 s ] <<<<< .. + +* Number of selectors 14852904 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9290495 1.076369 + # Total weight 0.9290495 2.083883 +* Correlation ratio 0.8997974919676158 + +Summary at N_det = 15295800 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19705262 -154.14131178 +# Excit. (au) 0.00000000 0.05574084 +# Excit. (eV) 0.00000000 1.51678604 +# PT2 -0.06039403 0.00011101 -0.06216972 0.00011408 +# rPT2 -0.05968421 0.00010971 -0.06141213 0.00011269 +# +# E+PT2 -154.25744664 0.00011101 -154.20348150 0.00011408 +# E+rPT2 -154.25673683 0.00010971 -154.20272391 0.00011269 +# Excit. (au) 0.00000000 0.00015699 0.05396515 0.00015918 +# Excit. (eV) 0.00000000 0.00427204 1.46846703 0.00433155 +# ============ ============================= ============================= + + N_det = 15295800 + N_states = 2 + N_sop = 475642 + + * State 1 + < S^2 > = 1.161024966739694E-011 + E = -154.197052617909 + Variance = 0.320860144937105 + PT norm = 0.109054559958998 + PT2 = -6.039402580402897E-002 + rPT2 = -5.968420766686441E-002 + E+PT2 = -154.257446643713 +/- 1.110118876055571E-004 + E+rPT2 = -154.256736825576 +/- 1.097071517444475E-004 + + * State 2 + < S^2 > = 2.00000004712512 + E = -154.141311780452 + Variance = 0.328015821745682 + PT norm = 0.111067897573619 + PT2 = -6.216971593708481E-002 + rPT2 = -6.141213110551706E-002 + E+PT2 = -154.203481496389 +/- 1.140839554717938E-004 + E+rPT2 = -154.202723911558 +/- 1.126937565157917E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.574083745671032E-002 1.51678603715322 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.396514732365448E-002 1.46846702863058 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.401291401804542E-002 1.46976682709790 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.719700078190 + Vee = 148.622709454135 + Vecp = 0.000000000000000E+000 + T = 154.061366226106 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.455683701802 + Vee = 148.414488524022 + Vecp = 0.000000000000000E+000 + T = 154.061311617287 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0649 -154.26596874 + -0.0713 -154.26643083 + -0.0801 -154.26705929 + -0.0905 -154.26665202 + -0.1042 -154.26691263 + -0.1316 -154.26613951 + -0.1801 -154.26476387 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0662 -154.21096225 0.05500649 1.49680341 + -0.0705 -154.21238798 0.05404285 1.47058132 + -0.0756 -154.21315103 0.05390826 1.46691906 + -0.0842 -154.21214542 0.05450661 1.48320087 + -0.0987 -154.21187923 0.05503340 1.49753567 + -0.1299 -154.21135015 0.05478936 1.49089510 + -0.1818 -154.21076029 0.05400358 1.46951272 + =========== =================== =================== =================== + +* Number of unique beta determinants 2021219 +* Number of unique alpha determinants 2021219 + +.. >>>>> [ RES MEM : 25.242519 GB ] [ VIRT MEM : 31.719555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41132.709078 s ] [ CPU TIME: 2846224.930717 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 36927350 +* Number of threads for diagonalization 72 +* Memory(Gb) 54.94429434835911 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1970526180 0.000000 0.143E-02 -154.1413117814 2.000000 0.188E-02 + 2 -154.2031602605 0.000000 0.161E-03 -154.1493882548 2.000000 0.259E-03 + 3 -154.2033106658 0.000000 0.193E-04 -154.1496277866 2.000000 0.257E-04 + 4 -154.2033378863 0.000000 0.126E-05 -154.1496707044 2.000000 0.195E-05 + 5 -154.2033411383 0.000000 0.360E-06 -154.1496761440 2.000000 0.729E-06 + 6 -154.2033418340 0.000000 0.567E-07 -154.1496775846 2.000000 0.144E-06 + 7 -154.2033419900 0.000000 0.149E-07 -154.1496780038 2.000000 0.375E-07 + 8 -154.2033420261 0.000000 0.385E-08 -154.1496781085 2.000000 0.878E-08 + 9 -154.2033420353 0.000000 0.806E-09 -154.1496781333 2.000000 0.204E-08 + 10 -154.2033420373 0.000000 0.132E-09 -154.1496781387 2.000000 0.398E-09 + 11 -154.2033420376 0.000000 0.219E-10 -154.1496781399 2.000000 0.885E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 62.664330 GB ] [ VIRT MEM : 74.089687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107417.428118 s ] [ CPU TIME: 7435840.451785 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.971607 GB ] [ VIRT MEM : 31.444160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107421.361136 s ] [ CPU TIME: 7435848.317669 s ] <<<<< .. + +* Energy of state 1 -154.2033420375928 +* S^2 of state 1 0.4704848985332294E-10 +* Energy of state 2 -154.1496781398508 +* S^2 of state 2 2.000000024973137 +* Saved determinants 36927350 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9290495 1.076369 + # Total weight 0.9290495 2.086872 + +.. >>>>> [ RES MEM : 24.464378 GB ] [ VIRT MEM : 27.362259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107987.196827 s ] [ CPU TIME: 7441708.552227 s ] <<<<< .. + +* Number of generators 35898208 + +.. >>>>> [ RES MEM : 24.464378 GB ] [ VIRT MEM : 27.362259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107987.274745 s ] [ CPU TIME: 7441714.149264 s ] <<<<< .. + +* Number of selectors 35898208 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2033420375928 +* PT2 Energy denominator -154.1496781398508 + +.. >>>>> [ RES MEM : 36.820324 GB ] [ VIRT MEM : 39.751919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108022.249520 s ] [ CPU TIME: 7442980.957801 s ] <<<<< .. + +* Number of generators 11845677 + +.. >>>>> [ RES MEM : 36.820324 GB ] [ VIRT MEM : 39.751919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108022.274187 s ] [ CPU TIME: 7442980.982353 s ] <<<<< .. + +* Number of selectors 11845677 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12088848 +* Number of fragmented tasks 6392 +* Number of threads for PT2 72 +* Memory (Gb) 35.72843601476401 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2586669703 0.177E-02 0.2973666234 0.0107544286 1305.6000 + 4 -154.2583715789 0.120E-02 0.2957279440 0.0107006029 1585.9512 + 5 -154.2576528099 0.121E-02 0.2917430172 0.0105749914 1806.9174 + 6 -154.2574968702 0.977E-03 0.2917566426 0.0105154170 2020.4507 + 7 -154.2571125591 0.942E-03 0.2893737262 0.0104511720 2183.7562 + 8 -154.2575196626 0.914E-03 0.2920337527 0.0105143448 2395.3983 + 9 -154.2573798088 0.846E-03 0.2908437451 0.0105036172 2579.7186 + 10 -154.2575614171 0.832E-03 0.2914056148 0.0105551827 2597.3680 + 11 -154.2574703533 0.726E-03 0.2913121612 0.0105210429 2663.6232 + 12 -154.2577021899 0.712E-03 0.2929020927 0.0105540089 2723.1884 + 13 -154.2576210037 0.677E-03 0.2921390089 0.0105514009 2761.4775 + 14 -154.2580986298 0.793E-03 0.2951337731 0.0106261759 2901.5813 + 15 -154.2583223920 0.772E-03 0.2964491546 0.0106641328 3029.5150 + 18 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452 -154.2579386599 0.104E-03 0.2948889986 0.0105760536 8338.7802 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 34.940678 GB ] [ VIRT MEM : 40.875729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116431.676362 s ] [ CPU TIME: 8022880.405156 s ] <<<<< .. + +* Number of generators 24118155 + +.. >>>>> [ RES MEM : 34.940678 GB ] [ VIRT MEM : 40.875729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116431.726573 s ] [ CPU TIME: 8022880.455195 s ] <<<<< .. + +* Number of selectors 24118155 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 24516519 +* Number of fragmented tasks 10573 +* Number of threads for PT2 72 +* Memory (Gb) 36.33512108344585 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.196E-03 0.2953697401 0.0106447275 8248.3773 + 120 -154.2044513212 0.196E-03 0.2952295343 0.0106401608 8284.7598 + 122 -154.2044286337 0.196E-03 0.2951309088 0.0106352959 8286.4990 + 123 -154.2044152994 0.195E-03 0.2950844966 0.0106318465 8356.0843 + 124 -154.2044172705 0.193E-03 0.2951039616 0.0106318592 8358.0842 + 125 -154.2044168116 0.192E-03 0.2951165431 0.0106312881 8462.4962 + 127 -154.2044073314 0.193E-03 0.2950443736 0.0106300855 8472.9145 + 128 -154.2043798607 0.193E-03 0.2948892174 0.0106251171 8489.4682 + 129 -154.2043899266 0.190E-03 0.2949371694 0.0106273579 8511.1889 + 131 -154.2043646723 0.188E-03 0.2948166694 0.0106220415 8558.1045 + 132 -154.2043735153 0.187E-03 0.2948904860 0.0106229992 8566.6989 + 133 -154.2043530090 0.186E-03 0.2947853507 0.0106188456 8569.9979 + 135 -154.2043551935 0.183E-03 0.2948207165 0.0106185318 8620.2590 + 137 -154.2043288222 0.182E-03 0.2946513923 0.0106143519 8647.7054 + 138 -154.2043271222 0.181E-03 0.2946760135 0.0106131214 8674.5545 + 139 -154.2043301873 0.180E-03 0.2946805478 0.0106140701 8701.2107 + 141 -154.2044041130 0.187E-03 0.2950460417 0.0106292217 8720.9526 + 142 -154.2044098719 0.186E-03 0.2950734396 0.0106305092 8749.4075 + 143 -154.2044029274 0.185E-03 0.2950338512 0.0106292171 8772.1819 + 144 -154.2043922804 0.184E-03 0.2949853432 0.0106268495 8795.5849 + 145 -154.2043969839 0.183E-03 0.2950340584 0.0106269024 8819.9229 + 146 -154.2043968249 0.181E-03 0.2950233964 0.0106270358 8848.2102 + 147 -154.2044051144 0.180E-03 0.2950541740 0.0106290399 8856.8962 + 148 -154.2043945737 0.179E-03 0.2950061559 0.0106269180 8866.5352 + 149 -154.2043783830 0.179E-03 0.2949072631 0.0106241355 8935.8433 + 151 -154.2043873502 0.178E-03 0.2949829998 0.0106252865 8938.2974 + 152 -154.2043899795 0.177E-03 0.2950107545 0.0106253334 8980.6202 + 153 -154.2044000660 0.176E-03 0.2950751661 0.0106269045 8986.9687 + 154 -154.2044066357 0.175E-03 0.2950827014 0.0106292758 9044.8452 + 155 -154.2043923691 0.175E-03 0.2949993581 0.0106266363 9089.7316 + 157 -154.2044462812 0.175E-03 0.2953425804 0.0106351902 9124.5885 + 159 -154.2044709711 0.176E-03 0.2954914368 0.0106394331 9154.9399 + 160 -154.2044563280 0.175E-03 0.2954147692 0.0106366400 9180.3384 + 162 -154.2044579521 0.174E-03 0.2954528996 0.0106361479 9226.6885 + 165 -154.2044952900 0.175E-03 0.2956389581 0.0106435224 9257.5267 + 167 -154.2044983226 0.173E-03 0.2956226598 0.0106452296 9308.7382 + 168 -154.2044979264 0.172E-03 0.2956221309 0.0106451973 9344.8129 + 169 -154.2044812741 0.169E-03 0.2955401629 0.0106420434 9365.0759 + 170 -154.2044841651 0.168E-03 0.2955562827 0.0106424945 9370.3669 + 171 -154.2044727990 0.167E-03 0.2954942877 0.0106404409 9382.3081 + 172 -154.2044689238 0.166E-03 0.2954703658 0.0106397501 9421.1665 + 173 -154.2044753172 0.165E-03 0.2954952940 0.0106412253 9424.2938 + 174 -154.2044773640 0.164E-03 0.2955205799 0.0106412640 9453.9912 + 175 -154.2044661129 0.164E-03 0.2954566115 0.0106392216 9483.3953 + 176 -154.2044694799 0.162E-03 0.2954537138 0.0106404341 9496.7528 + 177 -154.2045008748 0.164E-03 0.2956376118 0.0106458831 9519.9131 + 180 -154.2044819033 0.163E-03 0.2955307951 0.0106422341 9559.6497 + 181 -154.2044954827 0.162E-03 0.2955928017 0.0106451553 9566.7655 + 182 -154.2045139194 0.162E-03 0.2956858682 0.0106487783 9606.5347 + 186 -154.2045113346 0.159E-03 0.2956658689 0.0106484944 9641.0493 + 188 -154.2045256865 0.159E-03 0.2957689453 0.0106503946 9690.5404 + 189 -154.2045310028 0.158E-03 0.2958232889 0.0106506340 9712.6964 + 192 -154.2045592541 0.157E-03 0.2960019998 0.0106553533 9734.8112 + 193 -154.2045611058 0.156E-03 0.2960105308 0.0106556964 9755.2954 + 194 -154.2045492237 0.156E-03 0.2959294047 0.0106540724 9771.2498 + 195 -154.2045550447 0.155E-03 0.2959738499 0.0106547617 9811.6444 + 197 -154.2045776739 0.154E-03 0.2961070632 0.0106588395 9843.9159 + 201 -154.2045530250 0.152E-03 0.2959763035 0.0106541739 9884.3281 + 203 -154.2045468027 0.151E-03 0.2959521112 0.0106526901 9912.5252 + 205 -154.2045508655 0.149E-03 0.2959523257 0.0106540844 9920.7916 + 206 -154.2045480177 0.149E-03 0.2959321348 0.0106537442 9929.3697 + 207 -154.2045427035 0.148E-03 0.2958954692 0.0106529647 9963.7882 + 210 -154.2045538505 0.148E-03 0.2959523149 0.0106550215 9989.6451 + 213 -154.2045451376 0.147E-03 0.2959140663 0.0106531857 10013.4696 + 214 -154.2045463958 0.146E-03 0.2959264091 0.0106532049 10023.3788 + 215 -154.2045508061 0.146E-03 0.2959586042 0.0106537656 10043.3386 + 216 -154.2045602339 0.145E-03 0.2960081379 0.0106555660 10045.3263 + 217 -154.2045411992 0.146E-03 0.2959029101 0.0106520994 10082.9017 + 218 -154.2045438668 0.145E-03 0.2959001750 0.0106532038 10132.1876 + 221 -154.2045657953 0.144E-03 0.2960300423 0.0106570498 10144.2527 + 222 -154.2045574401 0.144E-03 0.2959819512 0.0106556647 10161.4456 + 224 -154.2045558547 0.143E-03 0.2959837244 0.0106548915 10200.6212 + 226 -154.2045570715 0.142E-03 0.2959942841 0.0106549799 10208.6821 + 228 -154.2045648620 0.142E-03 0.2960625737 0.0106556914 10231.0121 + 229 -154.2045792116 0.142E-03 0.2961477261 0.0106582726 10272.3405 + 230 -154.2045781710 0.141E-03 0.2961492049 0.0106579147 10285.2386 + 231 -154.2045679869 0.141E-03 0.2961037343 0.0106557667 10300.8023 + 232 -154.2045606427 0.140E-03 0.2960634761 0.0106543853 10353.0413 + 236 -154.2045783722 0.140E-03 0.2961633666 0.0106575207 10355.6302 + 241 -154.2045728211 0.138E-03 0.2961407680 0.0106561725 10439.2983 + 245 -154.2045800125 0.136E-03 0.2962021170 0.0106569115 10471.7615 + 248 -154.2045786885 0.136E-03 0.2961888865 0.0106567969 10476.9279 + 250 -154.2045552615 0.136E-03 0.2960546624 0.0106527022 10493.0783 + 251 -154.2045487008 0.136E-03 0.2960293152 0.0106511844 10548.8796 + 253 -154.2045475806 0.135E-03 0.2960390072 0.0106504504 10579.9062 + 256 -154.2045303662 0.134E-03 0.2959532945 0.0106469924 10583.5680 + 258 -154.2045229470 0.132E-03 0.2959003708 0.0106461575 10618.1871 + 259 -154.2045281661 0.132E-03 0.2959048875 0.0106478282 10653.2852 + 260 -154.2045350676 0.132E-03 0.2959281271 0.0106496961 10673.0422 + 263 -154.2045321555 0.130E-03 0.2959303984 0.0106487088 10696.5023 + 266 -154.2045268305 0.129E-03 0.2959059444 0.0106476332 10733.8673 + 267 -154.2045293089 0.129E-03 0.2959297304 0.0106477453 10774.3029 + 268 -154.2045180147 0.129E-03 0.2958691465 0.0106455603 10786.0785 + 270 -154.2045011702 0.127E-03 0.2958165473 0.0106410663 10846.2198 + 275 -154.2045149885 0.126E-03 0.2958817352 0.0106442678 10852.2074 + 276 -154.2045035334 0.126E-03 0.2958241848 0.0106420538 10855.0452 + 277 -154.2044965552 0.126E-03 0.2957788181 0.0106409201 10887.0082 + 280 -154.2045001990 0.125E-03 0.2957979203 0.0106415401 10900.1866 + 281 -154.2044956304 0.125E-03 0.2957783738 0.0106405714 10934.5449 + 284 -154.2045238852 0.123E-03 0.2959672141 0.0106447597 10983.2322 + 291 -154.2045155394 0.121E-03 0.2959219951 0.0106433013 11018.5911 + 292 -154.2045077364 0.121E-03 0.2958845827 0.0106416860 11075.9826 + 294 -154.2044900339 0.121E-03 0.2957858886 0.0106384196 11109.4472 + 297 -154.2044921366 0.121E-03 0.2957867275 0.0106391926 11141.4991 + 300 -154.2044905249 0.120E-03 0.2957684294 0.0106393090 11149.6943 + 305 -154.2044589192 0.120E-03 0.2955685291 0.0106340911 11206.3761 + 307 -154.2044746584 0.119E-03 0.2956540720 0.0106370206 11261.2604 + 308 -154.2044745045 0.119E-03 0.2956452732 0.0106371497 11272.5512 + 312 -154.2044679916 0.118E-03 0.2956087641 0.0106359400 11328.2322 + 316 -154.2044837230 0.117E-03 0.2956699763 0.0106395739 11335.1733 + 318 -154.2044913089 0.117E-03 0.2957135434 0.0106408641 11352.6695 + 319 -154.2044977946 0.117E-03 0.2957474827 0.0106421336 11400.3471 + 322 -154.2045001186 0.116E-03 0.2957557341 0.0106427358 11411.4952 + 324 -154.2045149053 0.116E-03 0.2958313087 0.0106457020 11441.9374 + 325 -154.2045150436 0.115E-03 0.2958282343 0.0106458669 11466.0343 + 330 -154.2045064157 0.114E-03 0.2957945046 0.0106438825 11480.8051 + 331 -154.2045031509 0.114E-03 0.2957775678 0.0106432287 11511.0316 + 335 -154.2045423097 0.115E-03 0.2960023070 0.0106501674 11532.1617 + 340 -154.2045398122 0.112E-03 0.2959975365 0.0106494285 11550.7405 + 342 -154.2045637420 0.113E-03 0.2961270944 0.0106540311 11552.4399 + 343 -154.2045573065 0.113E-03 0.2960904165 0.0106528916 11622.3028 + 349 -154.2045832938 0.112E-03 0.2962337319 0.0106576602 11625.5855 + 350 -154.2045879707 0.112E-03 0.2962493386 0.0106587783 11632.7573 + 352 -154.2045966591 0.111E-03 0.2962906623 0.0106606106 11639.7985 + 353 -154.2046018221 0.111E-03 0.2963249928 0.0106613966 11661.1982 + 357 -154.2045838598 0.110E-03 0.2962228544 0.0106581424 11738.0353 + 359 -154.2045779156 0.109E-03 0.2961781786 0.0106573422 11773.9556 + 360 -154.2045789704 0.109E-03 0.2961850540 0.0106575216 11838.0046 + 367 -154.2045620129 0.108E-03 0.2961021268 0.0106540747 11839.9004 + 374 -154.2045716172 0.107E-03 0.2961539305 0.0106558747 11844.7998 +========== ================= =========== =============== =============== ================= + n_d = 52223159 + Using pt2-matching weight in selection + # PT2 weight 0.9290495 1.076369 + # Total weight 0.9290495 2.086872 + +.. >>>>> [ RES MEM : 33.498158 GB ] [ VIRT MEM : 36.273243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128404.455335 s ] [ CPU TIME: 8850081.411576 s ] <<<<< .. + +* Number of generators 35898208 + +.. >>>>> [ RES MEM : 33.498158 GB ] [ VIRT MEM : 36.273243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128404.532175 s ] [ CPU TIME: 8850081.488182 s ] <<<<< .. + +* Number of selectors 35898208 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8976982 1.113960 + # Total weight 0.8976982 2.159754 +* Correlation ratio 0.9093993623695210 + +Summary at N_det = 36927350 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20334204 -154.14967814 +# Excit. (au) 0.00000000 0.05366390 +# Excit. (eV) 0.00000000 1.46026961 +# PT2 -0.05459310 0.00010368 -0.05490983 0.00010701 +# rPT2 -0.05402180 0.00010259 -0.05433071 0.00010588 +# +# E+PT2 -154.25793513 0.00010368 -154.20458797 0.00010701 +# E+rPT2 -154.25736383 0.00010259 -154.20400885 0.00010588 +# Excit. (au) 0.00000000 0.00014662 0.05334716 0.00014900 +# Excit. (eV) 0.00000000 0.00398985 1.45165082 0.00405438 +# ============ ============================= ============================= + + N_det = 36927350 + N_states = 2 + N_sop = 973286 + + * State 1 + < S^2 > = 4.704848985332294E-011 + E = -154.203342037593 + Variance = 0.294871992026795 + PT norm = 0.102836544065247 + PT2 = -5.459309632508758E-002 + rPT2 = -5.402179665874272E-002 + E+PT2 = -154.257935133918 +/- 1.036789593433197E-004 + E+rPT2 = -154.257363834252 +/- 1.025939914835172E-004 + + * State 2 + < S^2 > = 2.00000002497314 + E = -154.149678139851 + Variance = 0.296236479777004 + PT norm = 0.103243389378462 + PT2 = -5.490983073748787E-002 + rPT2 = -5.433070898282231E-002 + E+PT2 = -154.204587970588 +/- 1.070065546729421E-004 + E+rPT2 = -154.204008848834 +/- 1.058779803744859E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.366389774201252E-002 1.46026960677650 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.334716332961223E-002 1.45165082105072 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.335498541791139E-002 1.45186367099799 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.720125093906 + Vee = 148.605576628516 + Vecp = 0.000000000000000E+000 + T = 154.072634647757 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.463972240873 + Vee = 148.397355708821 + Vecp = 0.000000000000000E+000 + T = 154.078366612160 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0597 -154.26334576 + -0.0649 -154.26450228 + -0.0713 -154.26536670 + -0.0801 -154.26620905 + -0.0905 -154.26619554 + -0.1042 -154.26654281 + -0.1316 -154.26603265 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0614 -154.21386726 0.04947850 1.34637922 + -0.0662 -154.21287884 0.05162344 1.40474586 + -0.0705 -154.21296042 0.05240628 1.42604809 + -0.0756 -154.21320597 0.05300308 1.44228774 + -0.0842 -154.21254198 0.05365356 1.45998821 + -0.0987 -154.21218529 0.05435752 1.47914415 + -0.1299 -154.21159801 0.05443465 1.48124280 + =========== =================== =================== =================== + +* Number of unique beta determinants 3779602 +* Number of unique alpha determinants 3779602 + +.. >>>>> [ RES MEM : 51.565205 GB ] [ VIRT MEM : 61.001869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163008.638497 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 89150713 +* Number of threads for diagonalization 72 +* Memory(Gb) 116.1131077967584 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2033420377 0.000000 0.193E-02 -154.1496781401 2.000000 0.237E-02 + 2 -154.2117315944 0.000000 0.286E-03 -154.1601746607 2.000000 0.414E-03 + 3 -154.2119898717 0.000000 0.296E-04 -154.1605579818 2.000000 0.387E-04 + 4 -154.2120366518 0.000000 0.238E-05 -154.1606280078 2.000000 0.354E-05 + 5 -154.2120425710 0.000000 0.664E-06 -154.1606377162 2.000000 0.122E-05 + 6 -154.2120439543 0.000000 0.108E-06 -154.1606403235 2.000000 0.239E-06 + 7 -154.2120442823 0.000000 0.273E-07 -154.1606410429 2.000000 0.651E-07 + 8 -154.2120443580 0.000000 0.719E-08 -154.1606412252 2.000000 0.160E-07 + 9 -154.2120443753 0.000000 0.130E-08 -154.1606412713 2.000000 0.389E-08 + 10 -154.2120443788 0.000000 0.254E-09 -154.1606412823 2.000000 0.895E-09 + 11 -154.2120443795 0.000000 0.561E-10 -154.1606412848 2.000000 0.212E-09 + 12 -154.2120443796 0.000000 0.137E-10 -154.1606412854 2.000000 0.495E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 140.576698 GB ] [ VIRT MEM : 150.009209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574124.761010 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 50.906345 GB ] [ VIRT MEM : 60.337315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574134.425629 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2120443796466 +* S^2 of state 1 0.2097486888253517E-10 +* Energy of state 2 -154.1606412854405 +* S^2 of state 2 1.999999957189823 +* Saved determinants 89150713 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8976982 1.113960 + # Total weight 0.8976982 2.163495 + +.. >>>>> [ RES MEM : 49.768166 GB ] [ VIRT MEM : 52.554688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575493.938278 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 86700796 + +.. >>>>> [ RES MEM : 49.768166 GB ] [ VIRT MEM : 52.554688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575494.125874 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 86700796 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2120443796466 +* PT2 Energy denominator -154.1606412854405 + +.. >>>>> [ RES MEM : 79.601204 GB ] [ VIRT MEM : 82.473640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575584.519039 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 24196687 + +.. >>>>> [ RES MEM : 79.601204 GB ] [ VIRT MEM : 82.473640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575584.569562 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 24196687 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 24444517 +* Number of fragmented tasks 6590 +* Number of threads for PT2 72 +* Memory (Gb) 47.34425409320742 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2612706181 0.128E-02 0.2720637610 0.0093147897 2383.4063 + 4 -154.2599878577 0.163E-02 0.2654000449 0.0090664687 2916.2666 + 5 -154.2592356430 0.145E-02 0.2624469281 0.0088897399 3330.2754 + 6 -154.2600907694 0.146E-02 0.2678955498 0.0090207921 3787.7843 + 7 -154.2602046127 0.123E-02 0.2679119157 0.0090567234 4074.9384 + 8 -154.2597548388 0.114E-02 0.2655298662 0.0089697249 4450.9178 + 9 -154.2594362237 0.101E-02 0.2635800425 0.0089166162 4838.8422 + 10 -154.2595991792 0.965E-03 0.2642530864 0.0089535332 4934.5039 + 11 -154.2594750251 0.853E-03 0.2635048296 0.0089320453 5012.3880 + 12 -154.2593876803 0.788E-03 0.2631724694 0.0089092451 5169.4187 + 13 -154.2593333058 0.726E-03 0.2625537287 0.0089116215 5278.1288 + 14 -154.2593201718 0.671E-03 0.2624718196 0.0089081208 5573.8587 + 15 -154.2597177868 0.744E-03 0.2647377664 0.0089773527 5742.5496 + 17 -154.2596777139 0.668E-03 0.2644640432 0.0089708994 5874.4668 + 19 -154.2596680692 0.591E-03 0.2645063340 0.0089647742 6141.2705 + 20 -154.2595546645 0.572E-03 0.2637930479 0.0089472985 6408.6768 + 21 -154.2594795886 0.548E-03 0.2632519013 0.0089368817 6490.7577 + 23 -154.2592015221 0.547E-03 0.2620148071 0.0088747688 6687.6143 + 24 -154.2594909372 0.579E-03 0.2637605618 0.0089240891 6764.9079 + 26 -154.2595635134 0.589E-03 0.2641295674 0.0089393052 6821.2374 + 27 -154.2595019377 0.577E-03 0.2637726084 0.0089287182 7104.7048 + 28 -154.2594907822 0.556E-03 0.2636812375 0.0089273957 7355.8500 + 29 -154.2593451194 0.556E-03 0.2629252783 0.0088988473 7408.1566 + 30 -154.2595244885 0.572E-03 0.2640543189 0.0089273193 7613.9215 + 31 -154.2594643738 0.564E-03 0.2637518027 0.0089173590 7709.1885 + 32 -154.2595211033 0.556E-03 0.2639266257 0.0089312194 7794.0679 + 33 -154.2596716303 0.553E-03 0.2648281578 0.0089571539 7984.9463 + 34 -154.2596884083 0.546E-03 0.2650264602 0.0089572182 8023.7586 + 35 -154.2596473273 0.531E-03 0.2646776412 0.0089534181 8167.7603 + 37 -154.2596315249 0.496E-03 0.2645799363 0.0089504822 8279.6084 + 40 -154.2597613010 0.484E-03 0.2655064141 0.0089680813 8363.3868 + 41 -154.2597615122 0.472E-03 0.2655063053 0.0089679353 8430.6765 + 42 -154.2595732223 0.473E-03 0.2643961187 0.0089350415 8638.1335 + 43 -154.2595487421 0.462E-03 0.2641852488 0.0089325745 8707.7426 + 44 -154.2595906182 0.451E-03 0.2643167139 0.0089432386 8795.1311 + 46 -154.2596247495 0.432E-03 0.2645254669 0.0089498190 8871.7931 + 48 -154.2595785092 0.421E-03 0.2643000877 0.0089402659 8998.0860 + 49 -154.2595442927 0.414E-03 0.2641491810 0.0089331445 9000.9790 + 50 -154.2595089572 0.407E-03 0.2639944473 0.0089254704 9083.2843 + 51 -154.2596577541 0.419E-03 0.2648622992 0.0089513440 9139.1855 + 52 -154.2596794830 0.411E-03 0.2650405815 0.0089539034 9168.8956 + 53 -154.2596840296 0.404E-03 0.2650533107 0.0089555161 9281.0279 + 55 -154.2595536560 0.401E-03 0.2643081878 0.0089315939 9297.9434 + 58 -154.2596707134 0.404E-03 0.2649975073 0.0089525409 9416.4548 + 60 -154.2596560555 0.391E-03 0.2649019594 0.0089497127 9427.5264 + 61 -154.2596866397 0.385E-03 0.2650966809 0.0089547120 9487.3305 + 62 -154.2597220560 0.381E-03 0.2653339208 0.0089596510 9525.2988 + 63 -154.2597019618 0.373E-03 0.2652151897 0.0089562951 9609.0267 + 67 -154.2596846620 0.362E-03 0.2651850200 0.0089521660 9639.2116 + 68 -154.2596822792 0.351E-03 0.2652726947 0.0089485242 9646.2765 + 69 -154.2596962423 0.346E-03 0.2653570714 0.0089508934 9758.4554 + 71 -154.2596548512 0.338E-03 0.2651463907 0.0089427442 9781.5195 + 74 -154.2597345806 0.325E-03 0.2655129227 0.0089598291 9877.2078 + 75 -154.2597881823 0.325E-03 0.2658443627 0.0089686809 9903.9709 + 76 -154.2597152110 0.329E-03 0.2654678186 0.0089543390 9978.1941 + 77 -154.2597063918 0.325E-03 0.2653874537 0.0089536839 9993.9630 + 78 -154.2596726402 0.323E-03 0.2651623310 0.0089485302 10080.7392 + 80 -154.2596417159 0.315E-03 0.2650227599 0.0089412907 10122.0224 + 81 -154.2596665884 0.312E-03 0.2651180036 0.0089471453 10146.8007 + 82 -154.2596718937 0.308E-03 0.2651564118 0.0089480595 10182.2912 + 84 -154.2596912664 0.302E-03 0.2652555466 0.0089518361 10219.0943 + 85 -154.2596934760 0.298E-03 0.2652596576 0.0089525924 10262.9563 + 86 -154.2596454932 0.301E-03 0.2649926551 0.0089434625 10289.5402 + 87 -154.2596374171 0.298E-03 0.2649155593 0.0089427888 10340.1387 + 88 -154.2596098750 0.296E-03 0.2647374533 0.0089385915 10361.8929 + 89 -154.2596529581 0.295E-03 0.2649500514 0.0089469123 10388.7916 + 90 -154.2596432926 0.292E-03 0.2648950779 0.0089453070 10403.2163 + 91 -154.2595952412 0.289E-03 0.2645801753 0.0089379616 10445.5261 + 92 -154.2595903319 0.286E-03 0.2645273756 0.0089376857 10504.5378 + 93 -154.2595469169 0.287E-03 0.2642622990 0.0089304122 10563.0171 + 96 -154.2596182796 0.281E-03 0.2646506643 0.0089440202 10626.1434 + 98 -154.2595804337 0.277E-03 0.2644549757 0.0089369595 10627.6850 + 100 -154.2596304068 0.273E-03 0.2647549512 0.0089452057 10651.1255 + 101 -154.2596193571 0.271E-03 0.2646981019 0.0089430829 10654.7011 + 103 -154.2596297157 0.265E-03 0.2647205031 0.0089466101 10755.2086 + 104 -154.2596453640 0.263E-03 0.2648364527 0.0089485362 10816.6808 + 105 -154.2596677167 0.262E-03 0.2649251060 0.0089537023 10870.8300 + 107 -154.2597034949 0.261E-03 0.2651524805 0.0089594019 10875.0869 + 109 -154.2596556455 0.256E-03 0.2648841875 0.0089503595 10901.0364 + 110 -154.2596379780 0.254E-03 0.2647664553 0.0089474438 10906.2702 + 111 -154.2596315455 0.252E-03 0.2647772650 0.0089451551 10936.0240 + 112 -154.2595976347 0.252E-03 0.2645662188 0.0089394634 10965.7225 + 113 -154.2596591644 0.255E-03 0.2649479581 0.0089493733 11100.6916 + 118 -154.2596125559 0.250E-03 0.2646205706 0.0089423889 11123.5699 + 119 -154.2595779950 0.250E-03 0.2643984365 0.0089367598 11198.6003 + 123 -154.2595458979 0.245E-03 0.2642530101 0.0089297615 11307.7417 + 124 -154.2595392018 0.243E-03 0.2642177797 0.0089284342 11330.7507 + 125 -154.2595631067 0.243E-03 0.2643201499 0.0089337210 11426.4492 + 128 -154.2595370678 0.238E-03 0.2641618190 0.0089293133 11441.9621 + 129 -154.2595165015 0.237E-03 0.2640493041 0.0089253230 11494.9368 + 131 -154.2595174000 0.234E-03 0.2640326589 0.0089261684 11611.5066 + 136 -154.2595268092 0.228E-03 0.2640826976 0.0089284798 11626.1072 + 137 -154.2595399969 0.227E-03 0.2641535650 0.0089308637 11710.6249 + 138 -154.2595451496 0.225E-03 0.2641828007 0.0089317400 11777.6927 + 139 -154.2595505650 0.223E-03 0.2641749220 0.0089340113 11781.7908 + 142 -154.2595298601 0.221E-03 0.2640297799 0.0089309787 11822.4371 + 143 -154.2595130975 0.220E-03 0.2639432720 0.0089277398 11891.1624 + 146 -154.2594613632 0.219E-03 0.2636118494 0.0089196779 11949.3880 + 147 -154.2594600189 0.217E-03 0.2635854892 0.0089200611 11956.9408 + 149 -154.2594564711 0.215E-03 0.2635708588 0.0089193900 12005.4087 + 151 -154.2594459347 0.211E-03 0.2635490589 0.0089160524 12040.7549 + 152 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+ Samples Energy Stat. 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-154.2059622176 0.103E-03 0.2527038467 0.0085152696 26276.6549 + 450 -154.2059566698 0.103E-03 0.2526759729 0.0085141961 26298.9516 + 452 -154.2059642706 0.103E-03 0.2527259773 0.0085153171 26362.6965 + 455 -154.2059624978 0.103E-03 0.2527156585 0.0085149521 26391.1674 + 456 -154.2059596093 0.103E-03 0.2527017782 0.0085143836 26428.7550 + 457 -154.2059620318 0.102E-03 0.2527130285 0.0085148771 26447.4106 + 462 -154.2059620498 0.102E-03 0.2527118973 0.0085149543 26481.7978 + 467 -154.2059478311 0.102E-03 0.2526323140 0.0085123698 26523.6697 + 472 -154.2059357217 0.101E-03 0.2525692838 0.0085099317 26527.7730 + 473 -154.2059362215 0.101E-03 0.2525702777 0.0085100486 26568.1809 + 474 -154.2059292510 0.101E-03 0.2525287710 0.0085088748 26579.4365 + 475 -154.2059229146 0.101E-03 0.2524936670 0.0085077138 26665.5839 + 479 -154.2059335699 0.100E-03 0.2525603560 0.0085094647 26676.4504 + 482 -154.2059270910 0.998E-04 0.2525251354 0.0085082821 26728.9680 + 484 -154.2059454226 0.101E-03 0.2526304235 0.0085115234 26746.6294 + 487 -154.2059406950 0.101E-03 0.2526105481 0.0085105437 26807.5579 + 489 -154.2059363138 0.100E-03 0.2525769969 0.0085100575 26835.9056 + 490 -154.2059303263 0.100E-03 0.2525402597 0.0085090636 26863.6959 + 491 -154.2059336126 0.100E-03 0.2525599125 0.0085095738 26916.0729 + 492 -154.2059305840 0.100E-03 0.2525449524 0.0085089592 26932.6960 + 493 -154.2059358592 0.999E-04 0.2525748719 0.0085099038 26940.8636 + 494 -154.2059417663 0.999E-04 0.2526055099 0.0085110257 26948.2589 + 497 -154.2059409119 0.994E-04 0.2526043658 0.0085107709 27022.9703 + 504 -154.2059270279 0.980E-04 0.2525318631 0.0085079780 27024.0893 + 508 -154.2059177159 0.974E-04 0.2524811210 0.0085062759 27037.0462 + 510 -154.2059159318 0.971E-04 0.2524612420 0.0085061921 27097.1192 + 516 -154.2059083750 0.962E-04 0.2524106285 0.0085050428 27137.0359 + 518 -154.2059057698 0.960E-04 0.2523936478 0.0085046149 27142.4830 + 520 -154.2059006972 0.958E-04 0.2523613816 0.0085037925 27204.8718 + 523 -154.2059197230 0.959E-04 0.2524665525 0.0085072627 27210.2039 + 525 -154.2059166935 0.957E-04 0.2524480616 0.0085067624 27220.5933 + 528 -154.2059185947 0.954E-04 0.2524507622 0.0085073571 27269.8243 + 530 -154.2059151227 0.951E-04 0.2524427037 0.0085064497 27331.1278 + 535 -154.2059106138 0.944E-04 0.2524011680 0.0085061036 27334.6620 + 536 -154.2059165234 0.944E-04 0.2524321196 0.0085072197 27366.9342 + 539 -154.2059145036 0.941E-04 0.2524300207 0.0085065877 27406.7408 + 541 -154.2059147879 0.938E-04 0.2524253441 0.0085068041 27416.2339 + 542 -154.2059166382 0.936E-04 0.2524302225 0.0085072863 27422.4098 + 544 -154.2059206846 0.934E-04 0.2524582467 0.0085079262 27452.2621 + 545 -154.2059205423 0.932E-04 0.2524551833 0.0085079816 27487.2649 + 547 -154.2059283953 0.933E-04 0.2524983780 0.0085094562 27517.5411 + 548 -154.2059307366 0.931E-04 0.2525106233 0.0085098730 27569.7654 + 552 -154.2059393003 0.930E-04 0.2525466561 0.0085117623 27590.6903 + 553 -154.2059385005 0.928E-04 0.2525399923 0.0085116927 27600.8031 + 555 -154.2059486463 0.931E-04 0.2525955816 0.0085135445 27617.0880 + 557 -154.2059531767 0.928E-04 0.2526233078 0.0085142920 27660.6309 + 560 -154.2059520964 0.925E-04 0.2526208314 0.0085140288 27680.4113 + 561 -154.2059572411 0.924E-04 0.2526490994 0.0085149712 27684.1382 + 562 -154.2059536261 0.923E-04 0.2526239626 0.0085144359 27732.4649 + 563 -154.2059567771 0.922E-04 0.2526425152 0.0085149826 27764.1469 + 564 -154.2059601564 0.921E-04 0.2526610965 0.0085155850 27797.5671 + 567 -154.2059657397 0.919E-04 0.2526987549 0.0085163873 27823.2712 + 568 -154.2059705483 0.918E-04 0.2527287521 0.0085171618 27878.3878 + 570 -154.2059721109 0.916E-04 0.2527400191 0.0085173500 27885.5119 + 573 -154.2059831771 0.916E-04 0.2527971639 0.0085194972 27925.9128 + 576 -154.2059693707 0.909E-04 0.2527230699 0.0085168490 27949.6163 + 577 -154.2059699190 0.908E-04 0.2527246923 0.0085170344 27992.9299 + 583 -154.2059813397 0.902E-04 0.2527842387 0.0085192451 28035.5930 + 584 -154.2059842601 0.901E-04 0.2527994557 0.0085198052 28201.9474 +========== ================= =========== =============== =============== ================= + n_d = 126078147 + Using pt2-matching weight in selection + # PT2 weight 0.8976982 1.113960 + # Total weight 0.8976982 2.163495 + +.. >>>>> [ RES MEM : 67.583271 GB ] [ VIRT MEM : 70.412216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 622143.931166 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 86700796 + +.. >>>>> [ RES MEM : 67.583271 GB ] [ VIRT MEM : 70.412216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 622144.117684 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 86700796 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.011256 0.9888694 + # Total weight 1.011256 1.920548 +* Correlation ratio 0.9217413364903428 + +Summary at N_det = 89150713 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.21204438 -154.16064129 +# Excit. (au) 0.00000000 0.05140309 +# Excit. (eV) 0.00000000 1.39874999 +# PT2 -0.04719224 0.00009190 -0.04533263 0.00009060 +# rPT2 -0.04677678 0.00009109 -0.04494975 0.00008983 +# +# E+PT2 -154.25923662 0.00009190 -154.20597391 0.00009060 +# E+rPT2 -154.25882116 0.00009109 -154.20559104 0.00008983 +# Excit. (au) 0.00000000 0.00012996 0.05326271 0.00012905 +# Excit. (eV) 0.00000000 0.00353652 1.44935265 0.00351153 +# ============ ============================= ============================= + + N_det = 89150713 + N_states = 2 + N_sop = 2383768 + + * State 1 + < S^2 > = 2.097486888253517E-011 + E = -154.212044379647 + Variance = 0.262212841196574 + PT norm = 9.424232929184290E-002 + PT2 = -4.719223783332088E-002 + rPT2 = -4.677678436736925E-002 + E+PT2 = -154.259236617480 +/- 9.189883184697110E-005 + E+rPT2 = -154.258821164014 +/- 9.108980710136405E-005 + + * State 2 + < S^2 > = 1.99999995718982 + E = -154.160641285441 + Variance = 0.252745574729366 + PT norm = 9.229175247513323E-002 + PT2 = -4.533262503805063E-002 + rPT2 = -4.494975348531228E-002 + E+PT2 = -154.205973910479 +/- 9.059560922091151E-005 + E+rPT2 = -154.205591038926 +/- 8.983045429011780E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.140309420602307E-002 1.39874998503061 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.326270700129333E-002 1.44935264640197 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.323012508807778E-002 1.44846604703812 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.724437143897 + Vee = 148.583952141825 + Vecp = 0.000000000000000E+000 + T = 154.089868842385 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.483141891467 + Vee = 148.380344182049 + Vecp = 0.000000000000000E+000 + T = 154.103584643937 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0540 -154.26823029 + -0.0597 -154.26637593 + -0.0649 -154.26601041 + -0.0713 -154.26605054 + -0.0801 -154.26638750 + -0.0905 -154.26632609 + -0.1042 -154.26655704 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0543 -154.21317226 0.05505803 1.49820589 + -0.0614 -154.21342126 0.05295467 1.44097043 + -0.0662 -154.21310806 0.05290235 1.43954676 + -0.0705 -154.21310302 0.05294752 1.44077587 + -0.0756 -154.21320451 0.05318299 1.44718339 + -0.0842 -154.21280779 0.05351829 1.45630754 + -0.0987 -154.21247577 0.05408126 1.47162673 + =========== =================== =================== =================== + +* Number of unique beta determinants 7215241 +* Number of unique alpha determinants 7215241 +Program exited with code 255. +Wall time: 223:02:06 + diff --git a/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.scf.out new file mode 100644 index 0000000..512a270 --- /dev/null +++ b/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.scf.out @@ -0,0 +1,381 @@ +Date: 25/01/2021 10:23:23 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.97:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001418 s ] [ CPU TIME: 0.062981 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091770 s ] [ CPU TIME: 0.063955 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105767 s ] [ CPU TIME: 0.064713 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127038 s ] [ CPU TIME: 0.065672 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127496 s ] [ CPU TIME: 0.065998 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142037 s ] [ CPU TIME: 0.200372 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154057 s ] [ CPU TIME: 0.889476 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158342 s ] [ CPU TIME: 1.106647 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162768 s ] [ CPU TIME: 1.378620 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172545 s ] [ CPU TIME: 2.003568 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182304 s ] [ CPU TIME: 2.632520 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185024 s ] [ CPU TIME: 2.808393 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187914 s ] [ CPU TIME: 2.995224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190249 s ] [ CPU TIME: 3.145248 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197758 s ] [ CPU TIME: 3.631784 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206552 s ] [ CPU TIME: 4.193906 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020241 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207810 s ] [ CPU TIME: 4.275413 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296158 s ] [ CPU TIME: 10.044164 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296862 s ] [ CPU TIME: 10.090608 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.297465 s ] [ CPU TIME: 10.130231 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025715 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.306482 s ] [ CPU TIME: 10.723383 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026497 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.309341 s ] [ CPU TIME: 10.910729 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026497 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310207 s ] [ CPU TIME: 10.968720 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 254.538990020752 MB + Number of AO integrals : 22021383 + cpu time : 431.359122000000 s + wall time : 7.35497188568115 s ( x 58.6486432177642 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.302711 GB ] [ VIRT MEM : 5.527874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.787729 s ] [ CPU TIME: 450.813389 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.305656 GB ] [ VIRT MEM : 5.655422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.795877 s ] [ CPU TIME: 451.374134 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.305656 GB ] [ VIRT MEM : 5.655422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.796254 s ] [ CPU TIME: 451.401161 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.313122 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.952290 s ] [ CPU TIME: 461.256307 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.313122 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.952575 s ] [ CPU TIME: 461.276975 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317516 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.078871 s ] [ CPU TIME: 470.220864 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317543 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.082290 s ] [ CPU TIME: 470.463219 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.084189 s ] [ CPU TIME: 470.597096 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.084866 s ] [ CPU TIME: 470.645396 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.655605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.085533 s ] [ CPU TIME: 470.692614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.317616 GB ] [ VIRT MEM : 5.659748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.085904 s ] [ CPU TIME: 470.719364 s ] <<<<< .. + + Energy of the guess = -141.045644088832 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1 + 2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2 + 3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3 + 4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4 + 5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5 + 6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6 + 7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7 + 8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8 + 9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0 + 10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1 + 11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0 + 12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1 + 13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0 + 14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1 + 15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0 + 16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1 + 17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.322346 GB ] [ VIRT MEM : 5.661934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.808702 s ] [ CPU TIME: 783.576841 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2517616048 + 2 -11.2512958113 + 3 -11.2501811548 + 4 -11.2497082742 + 5 -1.1623566938 + 6 -0.9150123946 + 7 -0.8301973482 + 8 -0.7046222151 + 9 -0.6988404596 + 10 -0.5556858373 + 11 -0.5397681188 + 12 -0.4751760979 + 13 -0.4604956018 + 14 -0.2753650587 + 15 0.0379595604 + 16 0.0428217525 + 17 0.0443904314 + 18 0.0578117684 + 19 0.0635097145 + 20 0.1196945509 + 21 0.1238139243 + 22 0.1299890880 + 23 0.1348498304 + 24 0.1440917156 + 25 0.1462946436 + 26 0.1522540367 + 27 0.1602167897 + 28 0.1672457066 + 29 0.1695921361 + 30 0.1731781326 + 31 0.1785063173 + 32 0.1919782678 + 33 0.2499100085 + 34 0.2661103866 + 35 0.2750458107 + 36 0.2966711854 + 37 0.3223452772 + 38 0.3339967461 + 39 0.3598246014 + 40 0.3681739219 + 41 0.3895890328 + 42 0.4135661404 + 43 0.4229582487 + 44 0.4309467099 + 45 0.4324733916 + 46 0.4530584153 + 47 0.4629596241 + 48 0.4750365764 + 49 0.4898170746 + 50 0.5210638705 + 51 0.5296294719 + 52 0.5326844374 + 53 0.5780456236 + 54 0.5782143483 + 55 0.6087038681 + 56 0.6177294694 + 57 0.6339912427 + 58 0.6378301536 + 59 0.6391481597 + 60 0.6454235130 + 61 0.6953197097 + 62 0.6978210455 + 63 0.7038611925 + 64 0.7090081490 + 65 0.7299397531 + 66 0.7661248535 + 67 0.7746602548 + 68 0.8374031701 + 69 0.8376641676 + 70 0.8473995626 + 71 0.8489906011 + 72 0.8799523550 + 73 0.9105774387 + 74 0.9700767813 + 75 1.0028334749 + 76 1.0507804735 + 77 1.0665636456 + 78 1.0754822598 + 79 1.1179175443 + 80 1.1562710934 + 81 1.1635317789 + 82 1.1875327880 + 83 1.2874686711 + 84 1.2974161563 + 85 1.3616933648 + 86 1.3849797061 + 87 1.4436233101 + 88 1.4966299963 + 89 1.5099642542 + 90 1.5179360844 + 91 1.5888739473 + 92 1.6087075311 + 93 1.6270994626 + 94 1.6615059300 + 95 1.6776883168 + 96 1.7182314176 + 97 1.7436995780 + 98 1.7692980612 + 99 1.7935722358 + 100 1.8347736098 + 101 1.8470979535 + 102 1.8630038028 + 103 1.9225051076 + 104 1.9313617674 + 105 1.9657546851 + 106 2.0421430404 + 107 2.1193660718 + 108 2.1427206072 + 109 2.1871176759 + 110 2.2072209428 + 111 2.2539551419 + 112 2.2673526669 + 113 2.2776301813 + 114 2.3483219199 + 115 2.3837054181 + 116 2.4897014055 + 117 2.6388033136 + 118 2.7124380694 + 119 2.7290349249 + 120 2.7407340151 + 121 2.7596361739 + 122 2.7736921537 + 123 2.8975440757 + 124 3.0151793373 + 125 3.4607506927 + 126 3.5995705152 + 127 3.6574480376 + 128 4.4414139533 +======== ================ + + +.. >>>>> [ RES MEM : 0.322708 GB ] [ VIRT MEM : 5.800655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.815353 s ] [ CPU TIME: 784.037421 s ] <<<<< .. + +* SCF energy -153.6611009593803 + +.. >>>>> [ RES MEM : 0.322823 GB ] [ VIRT MEM : 5.800655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.009054 s ] [ CPU TIME: 796.570989 s ] <<<<< .. + +Wall time: 0:00:17 + diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fci.out new file mode 100644 index 0000000..2012f07 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fci.out @@ -0,0 +1,5035 @@ +Date: 19/02/2021 03:29:03 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.8:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009890 s ] [ CPU TIME: 2.652238 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056136 s ] [ CPU TIME: 5.502577 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113173 s ] [ CPU TIME: 9.281646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122495 s ] [ CPU TIME: 9.914346 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154567 s ] [ CPU TIME: 12.013498 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034550 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158020 s ] [ CPU TIME: 12.238003 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034580 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166023 s ] [ CPU TIME: 12.640253 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172327 s ] [ CPU TIME: 12.935165 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176795 s ] [ CPU TIME: 13.225465 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178138 s ] [ CPU TIME: 13.318323 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364625 s ] [ CPU TIME: 23.576003 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.367867 s ] [ CPU TIME: 23.792570 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386589 s ] [ CPU TIME: 25.045120 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388874 s ] [ CPU TIME: 25.197884 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 7998.19958300000 s + wall time : 127.264966964722 s ( x 62.8468287365928 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.642658 GB ] [ VIRT MEM : 13.274052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.609052 s ] [ CPU TIME: 8014.145514 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 20.31250 % in 82.0848939418793 s 7355.27925872803 MB + 45.93750 % in 144.741263151169 s 7454.13746261597 MB + 65.93750 % in 209.941802024841 s 7401.34966278076 MB + 95.00000 % in 261.103214025497 s 7373.53506469727 MB + Molecular integrals provided: + Size of MO map 7373.51976776123 MB + Number of MO integrals: 387081243 + cpu time : 17387.0142020000 s + wall time : 262.721760988235 s ( x 66.1803351827357 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.179313 s ] [ CPU TIME: 25399.424161 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.197840 s ] [ CPU TIME: 25400.606873 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.206248 s ] [ CPU TIME: 25401.145183 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.206833 s ] [ CPU TIME: 25401.182603 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.181641 GB ] [ VIRT MEM : 21.810848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.236674 s ] [ CPU TIME: 25403.096482 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.284244 s ] [ CPU TIME: 25406.241633 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.284924 s ] [ CPU TIME: 25406.288825 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.818474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.285874 s ] [ CPU TIME: 25406.354907 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.291939 s ] [ CPU TIME: 25406.748873 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.292603 s ] [ CPU TIME: 25406.795578 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.294226 s ] [ CPU TIME: 25406.907469 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.294838 s ] [ CPU TIME: 25406.949634 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.311450 s ] [ CPU TIME: 25488.440048 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.313318 s ] [ CPU TIME: 25488.440978 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.358180 s ] [ CPU TIME: 25490.559736 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.359142 s ] [ CPU TIME: 25490.626889 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.421625 s ] [ CPU TIME: 25495.018042 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.434374 s ] [ CPU TIME: 25495.920631 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.547168 s ] [ CPU TIME: 25503.986443 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.549093 s ] [ CPU TIME: 25504.123864 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.566094 s ] [ CPU TIME: 25505.328413 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.578098 s ] [ CPU TIME: 25506.178943 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.578333 s ] [ CPU TIME: 25506.197270 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.584088 s ] [ CPU TIME: 25506.603866 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.652659 s ] [ CPU TIME: 25511.459808 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.653324 s ] [ CPU TIME: 25511.507284 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.654500 s ] [ CPU TIME: 25511.570940 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.656009 s ] [ CPU TIME: 25511.676822 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.679499 s ] [ CPU TIME: 25513.317639 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.680198 s ] [ CPU TIME: 25513.360976 s ] <<<<< .. + +* Energy of state 1 -153.6969169887053 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.683891 s ] [ CPU TIME: 25513.621641 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.684767 s ] [ CPU TIME: 25513.683949 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.686080 s ] [ CPU TIME: 25513.776397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.686415 s ] [ CPU TIME: 25513.800539 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.686684 s ] [ CPU TIME: 25513.819704 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6969169887053 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.425976 GB ] [ VIRT MEM : 24.173965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.739636 s ] [ CPU TIME: 25516.854350 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.745017 s ] [ CPU TIME: 25545.037837 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.751590 s ] [ CPU TIME: 25545.487253 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.817150 s ] [ CPU TIME: 25549.966708 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1302440223011556E-10 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69691699 98.83857164 +# Excit. (au) 0.00000000 252.53548863 +# Excit. (eV) 0.00000000 6871.84334699 +# PT2 -0.74018716 0.00000000 0.00000000 0.00000000 +# rPT2 -0.55645824 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.43710415 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.25337523 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.27567579 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6891.98487345 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.696916988705 + Variance = 2.44761685272908 + PT norm = 0.574609073292995 + PT2 = -0.740187162278630 + rPT2 = -0.556458237131265 + E+PT2 = -154.437104150984 +/- 0.000000000000000E+000 + E+rPT2 = -154.253375225837 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.535488625321 6871.84334699013 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.275675787600 6891.98487345170 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.091946862452 6886.98535279504 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.818913 s ] [ CPU TIME: 25550.088228 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.304450915036 + Vee = 149.356482086955 + Vecp = 0.000000000000000E+000 + T = 153.412480202760 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.877062 s ] [ CPU TIME: 25554.043703 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.880345 s ] [ CPU TIME: 25554.260083 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.883252 s ] [ CPU TIME: 25554.454470 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.587395 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.906079 s ] [ CPU TIME: 25556.003901 s ] <<<<< .. + +* Energy of state 1 -153.7071385556125 +* S^2 of state 1 -0.7285693680571119E-18 +* Energy of state 2 -153.1213208287538 +* S^2 of state 2 -0.7502962070850441E-16 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.4927193 + +.. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.980049 s ] [ CPU TIME: 25561.098439 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.980380 s ] [ CPU TIME: 25561.122555 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7071385556125 +* PT2 Energy denominator -153.1213208287538 + +.. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.992262 s ] [ CPU TIME: 25561.961750 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 422.992540 s ] [ CPU TIME: 25561.982078 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8195927798748016E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3562817520 0.864E-01 2.3477908323 0.2567235403 5.6441 + 7 -154.4290952782 0.00 2.4301629202 0.3113955981 5.6442 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.668542 s ] [ CPU TIME: 25619.984130 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.668744 s ] [ CPU TIME: 25619.985332 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8195927798748016E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9452375071 0.140 2.3551815751 1.5651111067 5.6762 + 6 -154.0325530493 0.00 2.4037200073 2.0715225170 5.6763 +========== ================= =========== =============== =============== ================= + n_d = 11 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.4927193 + +.. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.376437 s ] [ CPU TIME: 25679.044213 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.376713 s ] [ CPU TIME: 25679.063647 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2463597 +* Correlation ratio 0.1822848026293496E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70713856 -153.12132083 +# Excit. (au) 0.00000000 0.58581773 +# Excit. (eV) 0.00000000 15.94091853 +# PT2 -0.72195672 0.00000000 -0.91123222 0.00000000 +# rPT2 -0.55052550 0.00000000 -0.29667118 0.00000000 +# +# E+PT2 -154.42909528 0.00000000 -154.03255305 0.00000000 +# E+rPT2 -154.25766406 0.00000000 -153.41799201 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.39654223 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 10.79046788 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = -7.285693680571119E-019 + E = -153.707138555612 + Variance = 2.43016292016366 + PT norm = 0.558028312955426 + PT2 = -0.721956722550193 + rPT2 = -0.550525503988483 + E+PT2 = -154.429095278163 +/- 0.000000000000000E+000 + E+rPT2 = -154.257664059601 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -7.502962070850441E-017 + E = -153.121320828754 + Variance = 2.40372000734428 + PT norm = 1.43927847096872 + PT2 = -0.911232220525930 + rPT2 = -0.296671183585432 + E+PT2 = -154.032553049280 +/- 0.000000000000000E+000 + E+rPT2 = -153.417992012339 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.585817726858636 15.9409185250598 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.396542228882899 10.7904678751609 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.839672047261701 22.8486491266573 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.222741488158 + Vee = 149.271731497462 + Vecp = 0.000000000000000E+000 + T = 153.405299798468 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -549.520362015900 + Vee = 144.651662642167 + Vecp = 0.000000000000000E+000 + T = 152.908806908363 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5565 -154.65564460 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 253.49421624 6897.93166442 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.604942 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.486428 s ] [ CPU TIME: 25686.417199 s ] <<<<< .. + +* Energy of state 1 -153.7172576632286 +* S^2 of state 1 0.1709934898157064E-25 +* Energy of state 2 -153.2106073886800 +* S^2 of state 2 -0.2500834026833288E-16 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3321094 + +.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.572070 s ] [ CPU TIME: 25692.189060 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.572356 s ] [ CPU TIME: 25692.209538 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7172576632286 +* PT2 Energy denominator -153.2106073886800 + +.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.578348 s ] [ CPU TIME: 25692.615324 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.578629 s ] [ CPU TIME: 25692.635007 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3245898439 0.114 2.2752001550 0.2279817458 8.0950 + 18 -154.4190011212 0.00 2.4115487128 0.2884078174 8.0953 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.701863 s ] [ CPU TIME: 25815.769494 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.702065 s ] [ CPU TIME: 25815.770075 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.8245618418 0.955E-01 2.2827380409 0.8739971728 8.0078 + 16 -153.9401658343 0.00 2.4073812606 1.1560642322 8.0081 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3321094 + +.. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.740849 s ] [ CPU TIME: 25938.592615 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.741131 s ] [ CPU TIME: 25938.612726 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3321094 +* Correlation ratio 0.3600118766839860E-01 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.71725766 -153.21060739 +# Excit. (au) 0.00000000 0.50665027 +# Excit. (eV) 0.00000000 13.78666158 +# PT2 -0.70174346 0.00000000 -0.72955845 0.00000000 +# rPT2 -0.54465942 0.00000000 -0.33837510 0.00000000 +# +# E+PT2 -154.41900112 0.00000000 -153.94016583 0.00000000 +# E+rPT2 -154.26191709 0.00000000 -153.54898249 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.47883529 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 13.02977692 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 7 + + * State 1 + < S^2 > = 1.709934898157064E-026 + E = -153.717257663229 + Variance = 2.41154871279313 + PT norm = 0.537036141641526 + PT2 = -0.701743457953614 + rPT2 = -0.544659422630495 + E+PT2 = -154.419001121182 +/- 0.000000000000000E+000 + E+rPT2 = -154.261917085859 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.500834026833288E-017 + E = -153.210607388680 + Variance = 2.40738126060953 + PT norm = 1.07520427465721 + PT2 = -0.729558445599090 + rPT2 = -0.338375097870227 + E+PT2 = -153.940165834279 +/- 0.000000000000000E+000 + E+rPT2 = -153.548982486550 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.506650274548520 13.7866615791674 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.478835286903043 13.0297769177732 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.712934599308795 19.3999461611036 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.190131662766 + Vee = 149.226102642679 + Vecp = 0.000000000000000E+000 + T = 153.408199720242 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -551.519636544093 + Vee = 146.239095898056 + Vecp = 0.000000000000000E+000 + T = 153.231361620741 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5505 -154.65680606 + -0.5565 -154.65622510 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2967 -152.48615864 2.17064741 59.06634776 + 0.0000 96.69851494 251.35474004 6839.71352903 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.615997 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.820807 s ] [ CPU TIME: 25943.866699 s ] <<<<< .. + +* Energy of state 1 -153.7272095898123 +* S^2 of state 1 -0.5514947151012142E-18 +* Energy of state 2 -153.2649513789810 +* S^2 of state 2 0.4270232945064765E-16 +* Saved determinants 34 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 15 +* Number of unique alpha determinants 15 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4650434 + +.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.916250 s ] [ CPU TIME: 25950.423551 s ] <<<<< .. + +* Number of generators 34 + +.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.916536 s ] [ CPU TIME: 25950.444326 s ] <<<<< .. + +* Number of selectors 34 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7272095898123 +* PT2 Energy denominator -153.2649513789810 + +.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.921793 s ] [ CPU TIME: 25950.810994 s ] <<<<< .. + +* Number of generators 34 + +.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.922072 s ] [ CPU TIME: 25950.831892 s ] <<<<< .. + +* Number of selectors 34 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 34 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8258638225495815E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3163735662 0.116 2.2526660984 0.2139819593 10.0453 + 33 -154.4097133922 0.00 2.3923000968 0.2704050013 10.0458 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.016985 s ] [ CPU TIME: 26166.433577 s ] <<<<< .. + +* Number of generators 34 + +.. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.017233 s ] [ CPU TIME: 26166.448543 s ] <<<<< .. + +* Number of selectors 34 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 34 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8258638225495815E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.6811772443 0.157 2.2631952288 2.8409997028 10.0681 + 28 -153.7972076274 0.00 2.3852949946 2.3676079790 10.0685 +========== ================= =========== =============== =============== ================= + n_d = 48 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4650434 + +.. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.202941 s ] [ CPU TIME: 26382.851789 s ] <<<<< .. + +* Number of generators 34 + +.. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.203191 s ] [ CPU TIME: 26382.870536 s ] <<<<< .. + +* Number of selectors 34 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4650434 +* Correlation ratio 0.5337660174889527E-01 + +Summary at N_det = 34 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72720959 -153.26495138 +# Excit. (au) 0.00000000 0.46225821 +# Excit. (eV) 0.00000000 12.57869153 +# PT2 -0.68250380 0.00000000 -0.53225625 0.00000000 +# rPT2 -0.53723325 0.00000000 -0.15805172 0.00000000 +# +# E+PT2 -154.40971339 0.00000000 -153.79720763 0.00000000 +# E+rPT2 -154.26444284 0.00000000 -153.42300310 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.61250576 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 16.66713731 0.00000000 +# ============ ============================= ============================= + + N_det = 34 + N_states = 2 + N_sop = 14 + + * State 1 + < S^2 > = -5.514947151012142E-019 + E = -153.727209589812 + Variance = 2.39230009684912 + PT norm = 0.520004808916319 + PT2 = -0.682503802358305 + rPT2 = -0.537233245824756 + E+PT2 = -154.409713392171 +/- 0.000000000000000E+000 + E+rPT2 = -154.264442835637 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 4.270232945064765E-017 + E = -153.264951378981 + Variance = 2.38529499459150 + PT norm = 1.53870334340186 + PT2 = -0.532256248461150 + rPT2 = -0.158051724482439 + E+PT2 = -153.797207627442 +/- 0.000000000000000E+000 + E+rPT2 = -153.423003103463 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.462258210831294 12.5786915256317 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.612505764728448 16.6671373091135 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.841439732173598 22.8967503019317 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.196889784704 + Vee = 149.209356068907 + Vecp = 0.000000000000000E+000 + T = 153.421752489369 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -552.275952218522 + Vee = 146.742768690864 + Vecp = 0.000000000000000E+000 + T = 153.429660512061 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5447 -154.44716361 + -0.5505 -154.53481904 + -0.5565 -154.57867311 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3384 -153.31258337 1.13458024 30.87351283 + -0.2967 -153.32743646 1.20738258 32.85456631 + 0.0000 50.84793094 205.42660405 5589.94480351 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.633129 GB ] [ VIRT MEM : 24.384579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.335282 s ] [ CPU TIME: 26391.874499 s ] <<<<< .. + +* Energy of state 1 -153.7341496700100 +* S^2 of state 1 0.1746989556930181E-18 +* Energy of state 2 -153.2937771155687 +* S^2 of state 2 -0.1814383759317986E-16 +* Saved determinants 66 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5570285 + +.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.390820 s ] [ CPU TIME: 26395.640349 s ] <<<<< .. + +* Number of generators 66 + +.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.391102 s ] [ CPU TIME: 26395.661514 s ] <<<<< .. + +* Number of selectors 66 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7341496700100 +* PT2 Energy denominator -153.2937771155687 + +.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.396178 s ] [ CPU TIME: 26396.020162 s ] <<<<< .. + +* Number of generators 66 + +.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.396451 s ] [ CPU TIME: 26396.040067 s ] <<<<< .. + +* Number of selectors 66 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 66 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8335802637040615E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3202730721 0.107 2.2390682909 0.2108427622 12.9086 + 64 -154.4045091806 0.00 2.3791599541 0.2609349662 12.9095 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 484.363258 s ] [ CPU TIME: 26965.015604 s ] <<<<< .. + +* Number of generators 66 + +.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 484.363541 s ] [ CPU TIME: 26965.032085 s ] <<<<< .. + +* Number of selectors 66 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 66 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8335802637040615E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0181625372 0.298 2.2610088551 2.7692159721 13.0056 + 58 -154.0457216421 0.00 2.3792037659 1.9334954552 13.0065 +========== ================= =========== =============== =============== ================= + n_d = 93 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5570285 + +.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.421575 s ] [ CPU TIME: 27536.584937 s ] <<<<< .. + +* Number of generators 66 + +.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.421866 s ] [ CPU TIME: 27536.603488 s ] <<<<< .. + +* Number of selectors 66 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5570285 +* Correlation ratio 0.6545029813221290E-01 + +Summary at N_det = 66 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73414967 -153.29377712 +# Excit. (au) 0.00000000 0.44037255 +# Excit. (eV) 0.00000000 11.98315225 +# PT2 -0.67035951 0.00000000 -0.75194453 0.00000000 +# rPT2 -0.53163686 0.00000000 -0.25633056 0.00000000 +# +# E+PT2 -154.40450918 0.00000000 -154.04572164 0.00000000 +# E+rPT2 -154.26578653 0.00000000 -153.55010767 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35878754 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.76311002 0.00000000 +# ============ ============================= ============================= + + N_det = 66 + N_states = 2 + N_sop = 23 + + * State 1 + < S^2 > = 1.746989556930181E-019 + E = -153.734149670010 + Variance = 2.37915995414878 + PT norm = 0.510817938395733 + PT2 = -0.670359510610562 + rPT2 = -0.531636863586838 + E+PT2 = -154.404509180621 +/- 0.000000000000000E+000 + E+rPT2 = -154.265786533597 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.814383759317986E-017 + E = -153.293777115569 + Variance = 2.37920376592735 + PT norm = 1.39050187169387 + PT2 = -0.751944526512747 + rPT2 = -0.256330557861915 + E+PT2 = -154.045721642081 +/- 0.000000000000000E+000 + E+rPT2 = -153.550107673431 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.440372554441240 11.9831522488466 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.358787538539054 9.76311002114479 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.715678860166150 19.4746213317803 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.222234888670 + Vee = 149.214052284690 + Vecp = 0.000000000000000E+000 + T = 153.435461297354 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -552.930405976427 + Vee = 147.230107595458 + Vecp = 0.000000000000000E+000 + T = 153.567949628785 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5372 -154.39343317 + -0.5447 -154.42508718 + -0.5505 -154.48908231 + -0.5565 -154.53274096 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1581 -153.21859392 1.17483925 31.96901693 + -0.3384 -153.32719682 1.09789036 29.87513011 + -0.2967 -153.35820736 1.13087495 30.77268681 + 0.0000 49.40102114 203.93376210 5549.32248897 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.646809 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.522162 s ] [ CPU TIME: 27543.048475 s ] <<<<< .. + +* Energy of state 1 -153.7451150210113 +* S^2 of state 1 0.3293774112810161E-18 +* Energy of state 2 -153.4467216197652 +* S^2 of state 2 0.7237508854591495E-18 +* Saved determinants 131 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 44 +* Number of unique alpha determinants 44 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4965545 + +.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.629683 s ] [ CPU TIME: 27550.287346 s ] <<<<< .. + +* Number of generators 131 + +.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.629982 s ] [ CPU TIME: 27550.308787 s ] <<<<< .. + +* Number of selectors 131 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7451150210113 +* PT2 Energy denominator -153.4467216197652 + +.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.635189 s ] [ CPU TIME: 27550.671906 s ] <<<<< .. + +* Number of generators 131 + +.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.635465 s ] [ CPU TIME: 27550.691649 s ] <<<<< .. + +* Number of selectors 131 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 131 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8492562312632800E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3009992888 0.124 2.1806117391 0.1964399294 16.5688 + 99 -154.3934371481 0.611E-02 2.3500883046 0.2468625030 20.0213 + 127 -154.3988285890 0.00 2.3594462701 0.2497805217 20.0217 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.708495 s ] [ CPU TIME: 28729.764562 s ] <<<<< .. + +* Number of generators 131 + +.. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.708743 s ] [ CPU TIME: 28729.779909 s ] <<<<< .. + +* Number of selectors 131 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 131 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8492562312632800E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1590712127 0.326 2.2831896091 1.5984359203 15.5589 + 89 -154.1569692302 0.359E-01 2.3244944183 1.3000752031 17.0404 + 116 -154.1392381189 0.296E-01 2.3127913305 1.1541977807 18.0631 + 118 -154.1375775062 0.291E-01 2.3128686514 1.1381346935 19.1466 + 124 -154.1499820165 0.00 2.3362774123 1.1991543376 19.1467 +========== ================= =========== =============== =============== ================= + n_d = 185 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4965545 + +.. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.889441 s ] [ CPU TIME: 29920.485161 s ] <<<<< .. + +* Number of generators 131 + +.. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.889722 s ] [ CPU TIME: 29920.503589 s ] <<<<< .. + +* Number of selectors 131 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4965545 +* Correlation ratio 0.8437133868231732E-01 + +Summary at N_det = 131 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74511502 -153.44672162 +# Excit. (au) 0.00000000 0.29839340 +# Excit. (eV) 0.00000000 8.11970120 +# PT2 -0.65371357 0.00000000 -0.70326040 0.00000000 +# rPT2 -0.52306270 0.00000000 -0.31978674 0.00000000 +# +# E+PT2 -154.39882859 0.00000000 -154.14998202 0.00000000 +# E+rPT2 -154.26817772 0.00000000 -153.76650836 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.24884657 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6.77146279 0.00000000 +# ============ ============================= ============================= + + N_det = 131 + N_states = 2 + N_sop = 47 + + * State 1 + < S^2 > = 3.293774112810161E-019 + E = -153.745115021011 + Variance = 2.35944627014396 + PT norm = 0.499780473506615 + PT2 = -0.653713568034400 + rPT2 = -0.523062695157051 + E+PT2 = -154.398828589046 +/- 0.000000000000000E+000 + E+rPT2 = -154.268177716168 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 7.237508854591495E-019 + E = -153.446721619765 + Variance = 2.33627741234001 + PT norm = 1.09505905665202 + PT2 = -0.703260396743214 + rPT2 = -0.319786740172543 + E+PT2 = -154.149982016508 +/- 0.000000000000000E+000 + E+rPT2 = -153.766508359938 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.298393401246074 8.11970119645588 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.248846572537259 6.77146278814138 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.501669356230593 13.6511238351803 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.238260339439 + Vee = 149.203430739633 + Vecp = 0.000000000000000E+000 + T = 153.451142942179 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -552.341420319846 + Vee = 146.779802703843 + Vecp = 0.000000000000000E+000 + T = 153.276324359622 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5316 -154.41405057 + -0.5372 -154.40667459 + -0.5447 -154.41796546 + -0.5505 -154.45885909 + -0.5565 -154.49533784 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2563 -152.67595946 1.73809111 47.29588666 + -0.1581 -153.07757032 1.32910427 36.16678354 + -0.3384 -153.23338378 1.18458168 32.23412189 + -0.2967 -153.25331480 1.20554429 32.80454387 + 0.0000 46.92669417 201.42203200 5480.97480513 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.697453 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.050921 s ] [ CPU TIME: 29931.166228 s ] <<<<< .. + +* Energy of state 1 -153.7621266170707 +* S^2 of state 1 0.1375102371755595E-17 +* Energy of state 2 -153.5783268952338 +* S^2 of state 2 -0.1100697827231561E-18 +* Saved determinants 296 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 105 +* Number of unique alpha determinants 105 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2288835 + +.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.131677 s ] [ CPU TIME: 29936.311728 s ] <<<<< .. + +* Number of generators 296 + +.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.131979 s ] [ CPU TIME: 29936.333046 s ] <<<<< .. + +* Number of selectors 296 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7621266170707 +* PT2 Energy denominator -153.5783268952338 + +.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.138221 s ] [ CPU TIME: 29936.762018 s ] <<<<< .. + +* Number of generators 296 + +.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.138495 s ] [ CPU TIME: 29936.781508 s ] <<<<< .. + +* Number of selectors 296 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 296 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8890473067760468E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3216015395 0.911E-01 2.2581184633 0.1849468750 24.3220 + 130 -154.3884265040 0.456E-02 2.3219552819 0.2242530881 25.3908 + 146 -154.3887693712 0.417E-02 2.3225169657 0.2244185936 26.5503 + 158 -154.3890194924 0.390E-02 2.3224620852 0.2245539389 27.5855 + 168 -154.3891000269 0.371E-02 2.3224068134 0.2245744042 28.6848 + 188 -154.3902652510 0.332E-02 2.3245803029 0.2251527178 29.9078 + 193 -154.3897300446 0.332E-02 2.3242942069 0.2247785285 31.4368 + 201 -154.3897593236 0.321E-02 2.3253301602 0.2246715229 32.5928 + 203 -154.3898652755 0.318E-02 2.3253081749 0.2247507696 35.2330 + 231 -154.3894089619 0.295E-02 2.3281998734 0.2240892892 36.7588 + 249 -154.3902116954 0.274E-02 2.3278311104 0.2247128388 38.2802 + 273 -154.3897682443 0.265E-02 2.3312369568 0.2239633990 39.9208 + 290 -154.3897753548 0.00 2.3303466889 0.2240214338 40.6330 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 577.810590 s ] [ CPU TIME: 32635.080313 s ] <<<<< .. + +* Number of generators 296 + +.. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 577.810897 s ] [ CPU TIME: 32635.101139 s ] <<<<< .. + +* Number of selectors 296 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 296 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8890473067760468E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0992003312 0.120 2.1768994556 0.1726651519 19.1150 + 4 -154.1432531721 0.941E-01 2.2540293551 0.1996018747 20.9008 + 67 -154.1793760286 0.139E-01 2.3136358969 0.2175306253 22.0577 + 125 -154.1870903199 0.933E-02 2.3321805379 0.2210197914 23.6897 + 142 -154.1891065816 0.854E-02 2.3355309179 0.2221570055 24.7267 + 146 -154.1873879199 0.845E-02 2.3326022393 0.2210352116 25.7480 + 152 -154.1865714378 0.825E-02 2.3315450916 0.2203102496 26.7498 + 160 -154.1859276892 0.796E-02 2.3305981687 0.2197579308 28.3196 + 166 -154.1867766444 0.776E-02 2.3327724514 0.2201609891 32.5600 + 203 -154.1880325223 0.701E-02 2.3362982647 0.2208939716 34.5780 + 232 -154.1869211381 0.667E-02 2.3330457154 0.2204912002 35.6386 + 236 -154.1877267604 0.659E-02 2.3343051734 0.2210397171 37.4116 + 266 -154.1845872816 0.623E-02 2.3275515903 0.2190686142 39.3326 + 286 -154.1853807302 0.600E-02 2.3286738208 0.2196772199 40.3443 + 289 -154.1892096369 0.00 2.3453986545 0.2206754416 40.5936 +========== ================= =========== =============== =============== ================= + n_d = 418 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2288835 + +.. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 618.432434 s ] [ CPU TIME: 35327.029594 s ] <<<<< .. + +* Number of generators 296 + +.. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 618.432679 s ] [ CPU TIME: 35327.045155 s ] <<<<< .. + +* Number of selectors 296 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.362226 0.2381229 + # Total weight 2.362226 0.4360191 +* Correlation ratio 0.1128222437952283 + +Summary at N_det = 296 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76212662 -153.57832690 +# Excit. (au) 0.00000000 0.18379972 +# Excit. (eV) 0.00000000 5.00144713 +# PT2 -0.62764874 0.00000000 -0.61088274 0.00000000 +# rPT2 -0.51277594 0.00000000 -0.50044649 0.00000000 +# +# E+PT2 -154.38977535 0.00000000 -154.18920964 0.00000000 +# E+rPT2 -154.27490255 0.00000000 -154.07877339 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.20056572 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.45767330 0.00000000 +# ============ ============================= ============================= + + N_det = 296 + N_states = 2 + N_sop = 94 + + * State 1 + < S^2 > = 1.375102371755595E-018 + E = -153.762126617071 + Variance = 2.33034668891866 + PT norm = 0.473309025666837 + PT2 = -0.627648737679455 + rPT2 = -0.512775937053934 + E+PT2 = -154.389775354750 +/- 0.000000000000000E+000 + E+rPT2 = -154.274902554125 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.100697827231561E-019 + E = -153.578326895234 + Variance = 2.34539865452557 + PT norm = 0.469761047372201 + PT2 = -0.610882741649756 + rPT2 = -0.500446491194183 + E+PT2 = -154.189209636884 +/- 0.000000000000000E+000 + E+rPT2 = -154.078773386428 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.183799721836920 5.00144713346650 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.200565717866618 5.45767330151722 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.196129167696654 5.33694857512326 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.316519188429 + Vee = 149.237214640144 + Vecp = 0.000000000000000E+000 + T = 153.478606294598 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.974903190697 + Vee = 148.215163731564 + Vecp = 0.000000000000000E+000 + T = 153.342840927284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5231 -154.61012334 + -0.5316 -154.52508892 + -0.5372 -154.49102888 + -0.5447 -154.47330999 + -0.5505 -154.48578513 + -0.5565 -154.50439097 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3198 -153.21376646 1.39635688 37.99682091 + -0.2563 -153.05582441 1.46926450 39.98073918 + -0.1581 -153.09575170 1.39527718 37.96744088 + -0.3384 -153.07832720 1.39498279 37.95942997 + -0.2967 -153.02510483 1.46068030 39.74715103 + 0.0000 5.57676800 160.08115898 4356.03191178 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 618.872618 s ] [ CPU TIME: 35357.442728 s ] <<<<< .. + +* Energy of state 1 -153.7815472559799 +* S^2 of state 1 0.9932505561377171E-18 +* Energy of state 2 -153.5889712152328 +* S^2 of state 2 -0.2219955710451558E-17 +* Saved determinants 716 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 244 +* Number of unique alpha determinants 244 + Using pt2-matching weight in selection + # PT2 weight 2.362226 0.2381229 + # Total weight 2.362226 0.4360366 + +.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 619.049298 s ] [ CPU TIME: 35368.838528 s ] <<<<< .. + +* Number of generators 716 + +.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 619.049578 s ] [ CPU TIME: 35368.859483 s ] <<<<< .. + +* Number of selectors 716 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7815472559799 +* PT2 Energy denominator -153.5889712152328 + +.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 619.055396 s ] [ CPU TIME: 35369.270692 s ] <<<<< .. + +* Number of generators 716 + +.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 619.055672 s ] [ CPU TIME: 35369.290819 s ] <<<<< .. + +* Number of selectors 716 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 716 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9903366610407829E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2977373159 0.108 2.1466628500 0.1651196791 47.2314 + 292 -154.3814342930 0.270E-02 2.2848962522 0.2066814736 48.4234 + 293 -154.3814681451 0.269E-02 2.2848647169 0.2067090070 49.8434 + 320 -154.3811952167 0.262E-02 2.2854504462 0.2064315869 51.0654 + 327 -154.3815365418 0.257E-02 2.2862632076 0.2065828248 52.7421 + 329 -154.3815962162 0.255E-02 2.2861987286 0.2066324657 54.4327 + 356 -154.3813923203 0.248E-02 2.2870805165 0.2064103918 55.5294 + 357 -154.3814202213 0.248E-02 2.2870485162 0.2064337485 56.5335 + 367 -154.3808120064 0.256E-02 2.2856248214 0.2062090328 57.6394 + 387 -154.3805455094 0.249E-02 2.2850959212 0.2060888616 58.9594 + 395 -154.3807643949 0.244E-02 2.2849047412 0.2062642519 60.4464 + 404 -154.3805358033 0.241E-02 2.2854640821 0.2060363963 61.4944 + 417 -154.3805687060 0.236E-02 2.2869674308 0.2058988852 62.5864 + 422 -154.3806964817 0.233E-02 2.2868334139 0.2060037414 65.0525 + 443 -154.3812259828 0.222E-02 2.2873085003 0.2063201771 66.1885 + 460 -154.3812325733 0.217E-02 2.2865973801 0.2063968972 67.7553 + 466 -154.3813860175 0.214E-02 2.2874118319 0.2064111609 70.5724 + 492 -154.3814301379 0.205E-02 2.2873317378 0.2064301619 72.3034 + 494 -154.3814703113 0.204E-02 2.2872844692 0.2064638405 74.6404 + 515 -154.3818776289 0.196E-02 2.2881080766 0.2066594678 75.8614 + 530 -154.3809311380 0.205E-02 2.2870495454 0.2061268051 77.3892 + 556 -154.3810566449 0.198E-02 2.2871181957 0.2062046310 79.6674 + 564 -154.3810913093 0.196E-02 2.2870761238 0.2062251822 84.6826 + 608 -154.3809738674 0.188E-02 2.2865989262 0.2061901306 87.0064 + 630 -154.3812401420 0.182E-02 2.2873855571 0.2062826584 88.3784 + 643 -154.3814446006 0.179E-02 2.2871484203 0.2064538236 89.7485 + 649 -154.3814394085 0.177E-02 2.2871469006 0.2064430493 90.8653 + 664 -154.3812849109 0.177E-02 2.2863730262 0.2064223876 91.8785 + 684 -154.3813388723 0.174E-02 2.2860133439 0.2065025445 92.9096 + 698 -154.3815388251 0.173E-02 2.2870585478 0.2065197320 94.1792 + 706 -154.3826700195 0.00 2.2923387631 0.2068965642 94.5673 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 713.652139 s ] [ CPU TIME: 41949.877244 s ] <<<<< .. + +* Number of generators 716 + +.. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 713.652418 s ] [ CPU TIME: 41949.895565 s ] <<<<< .. + +* Number of selectors 716 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 716 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9903366610407829E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1109177763 0.107 2.2852550886 0.1619921344 27.7747 + 7 -154.1791891691 0.493E-01 2.3546299658 0.2019176241 44.1141 + 237 -154.1874929989 0.620E-02 2.3351440499 0.2060947659 45.8531 + 292 -154.1862897375 0.563E-02 2.3366593946 0.2049723792 47.6892 + 296 -154.1859335745 0.563E-02 2.3377771541 0.2045774717 54.0909 + 351 -154.1885991317 0.510E-02 2.3441581602 0.2058926924 55.7575 + 360 -154.1874672329 0.507E-02 2.3423149148 0.2052274572 58.0771 + 375 -154.1877166850 0.497E-02 2.3422557667 0.2054447367 59.2621 + 385 -154.1869617703 0.492E-02 2.3404561783 0.2050531178 60.8921 + 410 -154.1882983051 0.477E-02 2.3430707344 0.2058597121 62.4546 + 427 -154.1884325108 0.468E-02 2.3434891892 0.2059145258 64.2753 + 444 -154.1894012536 0.454E-02 2.3461444300 0.2063310046 65.8743 + 449 -154.1899438603 0.451E-02 2.3470010461 0.2066646234 67.6826 + 459 -154.1902544481 0.446E-02 2.3475777085 0.2068516627 69.3662 + 485 -154.1901326801 0.434E-02 2.3478785425 0.2067306323 70.3981 + 490 -154.1900848357 0.432E-02 2.3484650495 0.2066207729 72.5052 + 508 -154.1904557227 0.423E-02 2.3493860186 0.2067945702 73.6891 + 514 -154.1907793749 0.419E-02 2.3497506043 0.2070056040 78.5572 + 549 -154.1901075128 0.407E-02 2.3488626917 0.2065636753 80.1991 + 567 -154.1907379364 0.399E-02 2.3501251419 0.2069192704 81.7441 + 591 -154.1899729176 0.391E-02 2.3482354884 0.2065110036 83.0852 + 598 -154.1894329213 0.389E-02 2.3474780980 0.2061514612 85.1772 + 612 -154.1904183047 0.383E-02 2.3489394487 0.2067599287 87.0512 + 630 -154.1895578863 0.376E-02 2.3478022909 0.2061787687 89.0282 + 639 -154.1899578482 0.373E-02 2.3482583766 0.2064402303 90.1030 + 667 -154.1908743419 0.364E-02 2.3484387610 0.2071386487 91.4254 + 673 -154.1905474264 0.362E-02 2.3477084832 0.2069590963 92.4569 + 687 -154.1906310416 0.359E-02 2.3481141140 0.2070036368 93.4691 + 695 -154.1901169578 0.358E-02 2.3470096619 0.2067153137 94.5477 + 708 -154.1879462863 0.00 2.3424096902 0.2054946899 95.0043 +========== ================= =========== =============== =============== ================= + n_d = 1012 + Using pt2-matching weight in selection + # PT2 weight 2.362226 0.2381229 + # Total weight 2.362226 0.4360366 + +.. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.687035 s ] [ CPU TIME: 48538.859039 s ] <<<<< .. + +* Number of generators 716 + +.. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.687313 s ] [ CPU TIME: 48538.876026 s ] <<<<< .. + +* Number of selectors 716 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.582448 0.4739491 + # Total weight 1.582448 0.8678677 +* Correlation ratio 0.1452372956112624 + +Summary at N_det = 716 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.78154726 -153.58897122 +# Excit. (au) 0.00000000 0.19257604 +# Excit. (eV) 0.00000000 5.24026303 +# PT2 -0.60112276 0.00000000 -0.59897507 0.00000000 +# rPT2 -0.49807314 0.00000000 -0.49687077 0.00000000 +# +# E+PT2 -154.38267002 0.00000000 -154.18794629 0.00000000 +# E+rPT2 -154.27962040 0.00000000 -154.08584198 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.19472373 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.29870474 0.00000000 +# ============ ============================= ============================= + + N_det = 716 + N_states = 2 + N_sop = 197 + + * State 1 + < S^2 > = 9.932505561377171E-019 + E = -153.781547255980 + Variance = 2.29233876311441 + PT norm = 0.454858839807052 + PT2 = -0.601122763562492 + rPT2 = -0.498073141823506 + E+PT2 = -154.382670019542 +/- 0.000000000000000E+000 + E+rPT2 = -154.279620397803 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.219955710451558E-018 + E = -153.588971215233 + Variance = 2.34240969015840 + PT norm = 0.453315221330813 + PT2 = -0.598975071083924 + rPT2 = -0.496870766920158 + E+PT2 = -154.187946286317 +/- 0.000000000000000E+000 + E+rPT2 = -154.085841982153 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.192576040747156 5.24026302838355 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.194723733225724 5.29870474028143 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193778415650513 5.27298132879036 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.429000980765 + Vee = 149.279581132362 + Vecp = 0.000000000000000E+000 + T = 153.529300955807 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.377077100804 + Vee = 148.496355450058 + Vecp = 0.000000000000000E+000 + T = 153.453178798897 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5128 -154.43944247 + -0.5231 -154.50355292 + -0.5316 -154.49525808 + -0.5372 -154.48367021 + -0.5447 -154.47521259 + -0.5505 -154.48243536 + -0.5565 -154.49489222 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5004 -155.06807056 -0.62862809 -17.10584833 + -0.3198 -153.20241536 1.30113756 35.40577012 + -0.2563 -153.05471994 1.44053814 39.19905474 + -0.1581 -153.09201200 1.39165821 37.86896360 + -0.3384 -153.05056910 1.42464348 38.76653894 + -0.2967 -152.98376316 1.49867220 40.78096368 + 0.0000 -7.16723647 147.32765575 4008.99127691 + =========== =================== =================== =================== + +* Number of unique alpha determinants 541 +* Number of unique beta determinants 541 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.787643 s ] [ CPU TIME: 48545.289724 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.788458 s ] [ CPU TIME: 48545.347349 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.789046 s ] [ CPU TIME: 48545.388316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.789328 s ] [ CPU TIME: 48545.408356 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1731 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4890687763690948E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7815856344 0.000034 0.161E-01 -153.5889730257 0.000002 0.858E-02 + 2 -153.8092318738 0.000006 0.560E-03 -153.5990450428 0.000006 0.195E-01 + 3 -153.8094976947 0.000001 0.238E-04 -153.5991766307 0.000003 0.809E-02 + 4 -153.8095173877 0.000000 0.127E-05 -153.5993074822 0.000004 0.101E-03 + 5 -153.8095186750 0.000000 0.468E-07 -153.5993285720 0.000002 0.367E-05 + 6 -153.8095187298 0.000000 0.186E-08 -153.5993310162 0.000001 0.124E-06 + 7 -153.8095187320 0.000000 0.126E-09 -153.5993311428 0.000000 0.148E-07 + 8 -153.8095187322 0.000000 0.151E-10 -153.5993311567 0.000000 0.348E-08 + 9 -153.8095187322 0.000000 0.106E-11 -153.5993311608 0.000000 0.469E-09 + 10 -153.8095187322 0.000000 0.342E-13 -153.5993311613 0.000000 0.248E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.057152 s ] [ CPU TIME: 48564.247354 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.057465 s ] [ CPU TIME: 48564.270207 s ] <<<<< .. + +* Energy of state 1 -153.8095187322147 +* S^2 of state 1 0.4619937341101589E-12 +* Energy of state 2 -153.5993311612629 +* S^2 of state 2 0.3419739400934932E-10 +* Saved determinants 1731 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.582448 0.4739491 + # Total weight 1.582448 0.8452861 + +.. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.267059 s ] [ CPU TIME: 48576.360835 s ] <<<<< .. + +* Number of generators 1731 + +.. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.267352 s ] [ CPU TIME: 48576.382273 s ] <<<<< .. + +* Number of selectors 1731 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8095187322147 +* PT2 Energy denominator -153.5993311612629 + +.. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.281309 s ] [ CPU TIME: 48577.355979 s ] <<<<< .. + +* Number of generators 1731 + +.. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 809.281596 s ] [ CPU TIME: 48577.376609 s ] <<<<< .. + +* Number of selectors 1731 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 +* Number of tasks 1731 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1235133125260472 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3742792581 0.489E-03 2.2345133774 0.1851661162 105.8744 + 27 -154.3739945966 0.694E-04 2.2335692305 0.1850776269 107.6894 + 28 -154.3739406891 0.633E-04 2.2333248977 0.1850639308 110.4039 + 29 -154.3739477468 0.614E-04 2.2333326800 0.1850672234 111.7352 + 30 -154.3739593670 0.605E-04 2.2333390715 0.1850722963 114.8019 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 924.382893 s ] [ CPU TIME: 56494.294883 s ] <<<<< .. + +* Number of generators 1730 + +.. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 924.383246 s ] [ CPU TIME: 56494.315376 s ] <<<<< .. + +* Number of selectors 1730 +* Number of comb teeth 19 +* pt2_n_tasks_max 1 +* Number of tasks 1730 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1235125776380301 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1851242550 0.420E-03 2.3261719740 0.1951630617 102.6401 + 201 -154.1850490366 0.868E-05 2.3260328173 0.1951305881 106.8304 + 221 -154.1850498992 0.836E-05 2.3260369450 0.1951307702 107.8887 + 245 -154.1850483970 0.766E-05 2.3260349463 0.1951301079 110.9623 +========== ================= =========== =============== =============== ================= + n_d = 2448 + Using pt2-matching weight in selection + # PT2 weight 1.582448 0.4739491 + # Total weight 1.582448 0.8452861 + +.. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.369905 s ] [ CPU TIME: 64155.408954 s ] <<<<< .. + +* Number of generators 1731 + +.. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.370192 s ] [ CPU TIME: 64155.428112 s ] <<<<< .. + +* Number of selectors 1731 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9964190 1.003594 + # Total weight 0.9964190 1.789905 +* Correlation ratio 0.1912094993199208 + +Summary at N_det = 1731 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80951873 -153.59933116 +# Excit. (au) 0.00000000 0.21018757 +# Excit. (eV) 0.00000000 5.71949736 +# PT2 -0.56443778 0.00005856 -0.58571379 0.00000727 +# rPT2 -0.47629025 0.00004942 -0.49008417 0.00000608 +# +# E+PT2 -154.37395651 0.00005856 -154.18504496 0.00000727 +# E+rPT2 -154.28580898 0.00004942 -154.08941534 0.00000608 +# Excit. (au) 0.00000000 0.00008282 0.18891155 0.00005901 +# Excit. (eV) 0.00000000 0.00225365 5.14054725 0.00160579 +# ============ ============================= ============================= + + N_det = 1731 + N_states = 2 + N_sop = 429 + + * State 1 + < S^2 > = 4.619937341101589E-013 + E = -153.809518732215 + Variance = 2.23333964534193 + PT norm = 0.430198824018377 + PT2 = -0.564437778035699 + rPT2 = -0.476290251479113 + E+PT2 = -154.373956510250 +/- 5.856253701125952E-005 + E+rPT2 = -154.285808983694 +/- 4.941690043748898E-005 + + * State 2 + < S^2 > = 3.419739400934932E-011 + E = -153.599331161263 + Variance = 2.32602567913476 + PT norm = 0.441734048493296 + PT2 = -0.585713794017388 + rPT2 = -0.490084174107390 + E+PT2 = -154.185044955280 +/- 7.267007720743554E-006 + E+rPT2 = -154.089415335370 +/- 6.080521772630311E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.210187570951803 5.71949736224257 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.188911554970113 5.14054725241802 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.196393648323522 5.34414546236490 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.454627657879 + Vee = 149.237519830291 + Vecp = 0.000000000000000E+000 + T = 153.569017458757 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.412594061299 + Vee = 148.503587985937 + Vecp = 0.000000000000000E+000 + T = 153.471103277484 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4981 -154.42112450 + -0.5128 -154.42773056 + -0.5231 -154.45840603 + -0.5316 -154.46348907 + -0.5372 -154.46214491 + -0.5447 -154.46062653 + -0.5505 -154.46672929 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4969 -154.34745997 0.07366453 2.00451485 + -0.5004 -154.56132866 -0.13359810 -3.63539079 + -0.3198 -153.19142683 1.26697920 34.47627345 + -0.2563 -153.04742759 1.41606148 38.53301068 + -0.1581 -153.08649668 1.37564822 37.43330946 + -0.3384 -153.03507023 1.42555630 38.79137798 + -0.2967 -152.96208954 1.50463975 40.94334910 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1199 +* Number of unique beta determinants 1199 + +.. >>>>> [ RES MEM : 17.703476 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.467038 s ] [ CPU TIME: 64162.012842 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4182 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1114398241043091E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8095474782 0.000023 0.169E-01 -153.5993406369 0.000008 0.188E-01 + 2 -153.8416722264 0.000003 0.933E-03 -153.6251986086 0.000018 0.196E-01 + 3 -153.8420089409 0.000001 0.568E-04 -153.6265022820 0.000010 0.539E-01 + 4 -153.8420465402 0.000000 0.200E-05 -153.6269271262 0.000010 0.213E-02 + 5 -153.8420488398 0.000000 0.127E-06 -153.6270927162 0.000006 0.287E-04 + 6 -153.8420489953 0.000000 0.538E-08 -153.6271159388 0.000002 0.205E-05 + 7 -153.8420490023 0.000000 0.161E-09 -153.6271177199 0.000001 0.116E-06 + 8 -153.8420490025 0.000000 0.745E-11 -153.6271178406 0.000000 0.226E-07 + 9 -153.8420490026 0.000000 0.481E-12 -153.6271178609 0.000000 0.602E-08 + 10 -153.8420490026 -0.000000 0.296E-13 -153.6271178671 0.000000 0.565E-09 + 11 -153.8420490026 -0.000000 0.163E-14 -153.6271178676 0.000000 0.337E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.710979 GB ] [ VIRT MEM : 24.441792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.674101 s ] [ CPU TIME: 64176.678290 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.709553 GB ] [ VIRT MEM : 24.439911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.674645 s ] [ CPU TIME: 64176.718062 s ] <<<<< .. + +* Energy of state 1 -153.8420490025509 +* S^2 of state 1 -0.1289364769005302E-11 +* Energy of state 2 -153.6271178676358 +* S^2 of state 2 0.3792176826556260E-10 +* Saved determinants 4182 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9964190 1.003594 + # Total weight 0.9964190 1.593812 + +.. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.940714 s ] [ CPU TIME: 64188.834475 s ] <<<<< .. + +* Number of generators 4182 + +.. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.940990 s ] [ CPU TIME: 64188.854467 s ] <<<<< .. + +* Number of selectors 4182 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8420490025509 +* PT2 Energy denominator -153.6271178676358 + +.. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.955221 s ] [ CPU TIME: 64189.859618 s ] <<<<< .. + +* Number of generators 4177 + +.. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1036.955506 s ] [ CPU TIME: 64189.880650 s ] <<<<< .. + +* Number of selectors 4177 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 4177 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1826229497417808 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3658416422 0.101E-03 2.1603886156 0.1628119334 217.4978 + 40 -154.3657167977 0.670E-04 2.1595264031 0.1627819466 219.8901 + 41 -154.3657220253 0.659E-04 2.1594824165 0.1627865271 221.4097 + 42 -154.3657317449 0.651E-04 2.1595070208 0.1627897359 229.2134 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1269.777139 s ] [ CPU TIME: 80866.338417 s ] <<<<< .. + +* Number of generators 4172 + +.. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1269.777433 s ] [ CPU TIME: 80866.360236 s ] <<<<< .. + +* Number of selectors 4172 +* Number of comb teeth 35 +* pt2_n_tasks_max 1 +* Number of tasks 4172 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1826220469176769 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1807980276 0.296E-03 2.2807470205 0.1734470571 213.6269 + 257 -154.1810378984 0.895E-05 2.2814061811 0.1735243131 222.8428 + 295 -154.1810447863 0.682E-05 2.2814297117 0.1735265479 223.9438 + 304 -154.1810452573 0.693E-05 2.2814317230 0.1735266880 227.0067 +========== ================= =========== =============== =============== ================= + n_d = 5914 + Using pt2-matching weight in selection + # PT2 weight 0.9964190 1.003594 + # Total weight 0.9964190 1.593812 + +.. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1497.765132 s ] [ CPU TIME: 97196.215578 s ] <<<<< .. + +* Number of generators 4182 + +.. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1497.765421 s ] [ CPU TIME: 97196.237108 s ] <<<<< .. + +* Number of selectors 4182 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8640139 1.157389 + # Total weight 0.8640139 1.838054 +* Correlation ratio 0.2437147351832525 + +Summary at N_det = 4182 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84204900 -153.62711787 +# Excit. (au) 0.00000000 0.21493113 +# Excit. (eV) 0.00000000 5.84857636 +# PT2 -0.52368274 0.00006507 -0.55393051 0.00000717 +# rPT2 -0.45036753 0.00005596 -0.47202172 0.00000611 +# +# E+PT2 -154.36573174 0.00006507 -154.18104837 0.00000717 +# E+rPT2 -154.29241653 0.00005596 -154.09913959 0.00000611 +# Excit. (au) 0.00000000 0.00009203 0.18468337 0.00006547 +# Excit. (eV) 0.00000000 0.00250414 5.02549248 0.00178140 +# ============ ============================= ============================= + + N_det = 4182 + N_states = 2 + N_sop = 980 + + * State 1 + < S^2 > = -1.289364769005302E-012 + E = -153.842049002551 + Variance = 2.15950702084629 + PT norm = 0.403472100540059 + PT2 = -0.523682742327556 + rPT2 = -0.450367530906889 + E+PT2 = -154.365731744878 +/- 6.507170361589512E-005 + E+rPT2 = -154.292416533458 +/- 5.596171139637254E-005 + + * State 2 + < S^2 > = 3.792176826556260E-011 + E = -153.627117867636 + Variance = 2.28144553505182 + PT norm = 0.416566400147344 + PT2 = -0.553930505671376 + rPT2 = -0.472021724795182 + E+PT2 = -154.181048373307 +/- 7.168028246797388E-006 + E+rPT2 = -154.099139592431 +/- 6.108103853809335E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.214931134915048 5.84857636273985 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.184683371571227 5.02549247687873 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193276941026767 5.25933550389804 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.503339337411 + Vee = 149.218938366317 + Vecp = 0.000000000000000E+000 + T = 153.603780331927 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.621182468851 + Vee = 148.598225165506 + Vecp = 0.000000000000000E+000 + T = 153.557267799094 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4763 -154.40721258 + -0.4981 -154.41313581 + -0.5128 -154.41852812 + -0.5231 -154.43642835 + -0.5316 -154.44256585 + -0.5372 -154.44417743 + -0.5447 -154.44523585 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4901 -154.35326131 0.05395127 1.46808952 + -0.4969 -154.35203935 0.06109646 1.66252004 + -0.5004 -154.40622321 0.01230491 0.33483372 + -0.3198 -153.18496209 1.25146626 34.05414491 + -0.2563 -153.03526878 1.40729707 38.29451880 + -0.1581 -153.07754787 1.36662956 37.18789893 + -0.3384 -153.02003616 1.42519969 38.78167411 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2673 +* Number of unique beta determinants 2673 + +.. >>>>> [ RES MEM : 17.859039 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1497.898881 s ] [ CPU TIME: 97205.633635 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 10095 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2571239322423935E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8420524211 0.000002 0.900E-02 -153.6271246083 0.000005 0.293E-01 + 2 -153.8600072746 0.000001 0.258E-03 -153.6810435139 0.000008 0.272E-01 + 3 -153.8601668944 0.000000 0.243E-04 -153.6830714952 0.000007 0.214E+00 + 4 -153.8601837461 0.000000 0.103E-05 -153.6842701279 0.000010 0.976E-03 + 5 -153.8601848894 0.000000 0.543E-07 -153.6846016860 0.000012 0.308E-04 + 6 -153.8601849587 0.000000 0.224E-08 -153.6846374560 0.000004 0.235E-05 + 7 -153.8601849619 0.000000 0.767E-10 -153.6846404259 0.000001 0.208E-06 + 8 -153.8601849620 0.000000 0.418E-11 -153.6846406485 0.000000 0.328E-07 + 9 -153.8601849620 -0.000000 0.334E-12 -153.6846406830 0.000000 0.569E-08 + 10 -153.8601849620 -0.000000 0.192E-13 -153.6846406891 0.000000 0.455E-09 + 11 -153.8601849620 -0.000000 0.927E-15 -153.6846406897 0.000000 0.312E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.871861 GB ] [ VIRT MEM : 24.590694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.327257 s ] [ CPU TIME: 97236.399869 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.868282 GB ] [ VIRT MEM : 24.586174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.328220 s ] [ CPU TIME: 97236.469898 s ] <<<<< .. + +* Energy of state 1 -153.8601849620269 +* S^2 of state 1 -0.1165036684522536E-11 +* Energy of state 2 -153.6846406896681 +* S^2 of state 2 0.2769874280835038E-10 +* Saved determinants 10095 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8640139 1.157389 + # Total weight 0.8640139 1.644837 + +.. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.865437 s ] [ CPU TIME: 97258.102107 s ] <<<<< .. + +* Number of generators 10082 + +.. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.865746 s ] [ CPU TIME: 97258.125068 s ] <<<<< .. + +* Number of selectors 10082 +* Number of comb teeth 73 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8601849620269 +* PT2 Energy denominator -153.6846406896681 + +.. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.885424 s ] [ CPU TIME: 97259.515905 s ] <<<<< .. + +* Number of generators 10041 + +.. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.885724 s ] [ CPU TIME: 97259.537958 s ] <<<<< .. + +* Number of selectors 10041 +* Number of comb teeth 65 +* pt2_n_tasks_max 2 +* Number of tasks 10284 +* Number of fragmented tasks 243 +* Number of threads for PT2 72 +* Memory (Gb) 0.3252598943933844 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3625919755 0.766E-03 2.1206373237 0.1514154970 207.4560 + 19 -154.3620457359 0.208E-03 2.1188170096 0.1512489741 212.1286 + 20 -154.3620803450 0.207E-03 2.1191269016 0.1512493885 219.6505 + 22 -154.3620443693 0.190E-03 2.1190126001 0.1512376647 222.7575 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1733.515609 s ] [ CPU TIME: 114088.227773 s ] <<<<< .. + +* Number of generators 10074 + +.. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1733.515939 s ] [ CPU TIME: 114088.251857 s ] <<<<< .. + +* Number of selectors 10074 +* Number of comb teeth 67 +* pt2_n_tasks_max 2 +* Number of tasks 10278 +* Number of fragmented tasks 204 +* Number of threads for PT2 72 +* Memory (Gb) 0.3252615853399038 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1734495925 0.738E-03 2.1524740940 0.1390011323 218.8945 + 17 -154.1736432847 0.144E-03 2.1538330997 0.1390176164 221.0924 + 19 -154.1736309624 0.110E-03 2.1537797819 0.1390130929 234.4292 + 20 -154.1737155814 0.135E-03 2.1541707138 0.1390342990 253.9754 +========== ================= =========== =============== =============== ================= + n_d = 14276 + Using pt2-matching weight in selection + # PT2 weight 0.8640139 1.157389 + # Total weight 0.8640139 1.644837 + +.. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1987.555082 s ] [ CPU TIME: 132310.315957 s ] <<<<< .. + +* Number of generators 10082 + +.. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1987.555387 s ] [ CPU TIME: 132310.338514 s ] <<<<< .. + +* Number of selectors 10082 +* Number of comb teeth 73 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.8860548 1.128598 + # Total weight 0.8860548 1.603921 +* Correlation ratio 0.2724977758371412 + +Summary at N_det = 10095 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86018496 -153.68464069 +# Excit. (au) 0.00000000 0.17554427 +# Excit. (eV) 0.00000000 4.77680482 +# PT2 -0.50180369 0.00019970 -0.48909519 0.00011453 +# rPT2 -0.43588544 0.00017347 -0.42939071 0.00010055 +# +# E+PT2 -154.36198865 0.00019970 -154.17373588 0.00011453 +# E+rPT2 -154.29607041 0.00017347 -154.11403140 0.00010055 +# Excit. (au) 0.00000000 0.00028242 0.18825277 0.00023021 +# Excit. (eV) 0.00000000 0.00768505 5.12262080 0.00626445 +# ============ ============================= ============================= + + N_det = 10095 + N_states = 2 + N_sop = 2235 + + * State 1 + < S^2 > = -1.165036684522536E-012 + E = -153.860184962027 + Variance = 2.11867101646386 + PT norm = 0.388880926592472 + PT2 = -0.501803690235425 + rPT2 = -0.435885442978278 + E+PT2 = -154.361988652262 +/- 1.997012352370409E-004 + E+rPT2 = -154.296070405005 +/- 1.734679578457626E-004 + + * State 2 + < S^2 > = 2.769874280835038E-011 + E = -153.684640689668 + Variance = 2.15422060308528 + PT norm = 0.372886915451294 + PT2 = -0.489095192442234 + rPT2 = -0.429390710632742 + E+PT2 = -154.173735882110 +/- 1.145336301316466E-004 + E+rPT2 = -154.114031400301 +/- 1.005523619809122E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.175544272358820 4.77680482326566 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.188252770152011 5.12262079743137 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.182039004704365 4.95353556119940 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.502501048661 + Vee = 149.186463604714 + Vecp = 0.000000000000000E+000 + T = 153.617280845304 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.451465216057 + Vee = 148.348771283491 + Vecp = 0.000000000000000E+000 + T = 153.579481606283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4504 -154.40604553 + -0.4763 -154.40682799 + -0.4981 -154.41108785 + -0.5128 -154.41540271 + -0.5231 -154.42874386 + -0.5316 -154.43416786 + -0.5372 -154.43616210 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4720 -154.26402558 0.14201995 3.86456119 + -0.4901 -154.28429289 0.12253510 3.33435126 + -0.4969 -154.29208458 0.11900327 3.23824512 + -0.5004 -154.31184403 0.10355869 2.81797647 + -0.3198 -153.26515350 1.16359037 31.66291897 + -0.2563 -153.05062055 1.38354730 37.64825448 + -0.1581 -153.07701327 1.35914883 36.98433795 + =========== =================== =================== =================== + +* Number of unique alpha determinants 5639 +* Number of unique beta determinants 5639 + +.. >>>>> [ RES MEM : 18.333656 GB ] [ VIRT MEM : 24.994518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1987.801763 s ] [ CPU TIME: 132327.831440 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 24375 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5818586051464081E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8601902041 0.000003 0.184E-01 -153.6846470262 0.000004 0.201E-01 + 2 -153.9006087895 0.000003 0.939E-03 -153.7328223699 0.000003 0.431E-02 + 3 -153.9009944471 0.000001 0.615E-04 -153.7341476925 0.000002 0.132E-02 + 4 -153.9010483754 0.000000 0.239E-05 -153.7346818962 0.000003 0.114E-03 + 5 -153.9010516732 0.000000 0.119E-06 -153.7347935653 0.000002 0.920E-05 + 6 -153.9010518489 0.000000 0.658E-08 -153.7348037913 0.000001 0.534E-06 + 7 -153.9010518579 0.000000 0.291E-09 -153.7348045085 0.000000 0.304E-07 + 8 -153.9010518584 0.000000 0.193E-10 -153.7348045496 0.000000 0.377E-08 + 9 -153.9010518584 0.000000 0.168E-11 -153.7348045547 0.000000 0.641E-09 + 10 -153.9010518584 -0.000000 0.113E-12 -153.7348045556 0.000000 0.564E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.368851 GB ] [ VIRT MEM : 25.026535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1989.237831 s ] [ CPU TIME: 132430.971738 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.356945 GB ] [ VIRT MEM : 25.009842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1989.239881 s ] [ CPU TIME: 132431.121189 s ] <<<<< .. + +* Energy of state 1 -153.9010518584027 +* S^2 of state 1 -0.4112410172233977E-13 +* Energy of state 2 -153.7348045556217 +* S^2 of state 2 0.7353794256675099E-10 +* Saved determinants 24375 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8860548 1.128598 + # Total weight 0.8860548 1.490768 + +.. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1990.112176 s ] [ CPU TIME: 132464.465028 s ] <<<<< .. + +* Number of generators 24313 + +.. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1990.112515 s ] [ CPU TIME: 132464.490479 s ] <<<<< .. + +* Number of selectors 24313 +* Number of comb teeth 86 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9010518584027 +* PT2 Energy denominator -153.7348045556217 + +.. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1990.141024 s ] [ CPU TIME: 132466.535985 s ] <<<<< .. + +* Number of generators 24146 + +.. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1990.141358 s ] [ CPU TIME: 132466.560969 s ] <<<<< .. + +* Number of selectors 24146 +* Number of comb teeth 80 +* pt2_n_tasks_max 3 +* Number of tasks 24810 +* Number of fragmented tasks 332 +* Number of threads for PT2 72 +* Memory (Gb) 0.6696735747903585 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3571797119 0.102E-02 2.0237431802 0.1290696233 323.0942 + 14 -154.3562426448 0.312E-03 2.0190804526 0.1288493438 333.9670 + 19 -154.3561566815 0.254E-03 2.0187533998 0.1288166157 354.3192 + 20 -154.3562175674 0.258E-03 2.0189493750 0.1288355745 387.9236 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2384.174532 s ] [ CPU TIME: 160737.838006 s ] <<<<< .. + +* Number of generators 24298 + +.. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2384.174893 s ] [ CPU TIME: 160737.864037 s ] <<<<< .. + +* Number of selectors 24298 +* Number of comb teeth 86 +* pt2_n_tasks_max 3 +* Number of tasks 24854 +* Number of fragmented tasks 278 +* Number of threads for PT2 72 +* Memory (Gb) 0.6696812676638365 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1694626417 0.900E-03 2.0183893393 0.1153580774 336.2498 + 12 -154.1688415482 0.224E-03 2.0172918371 0.1151168664 364.0945 + 14 -154.1689734963 0.239E-03 2.0178061281 0.1151521760 380.3014 + 15 -154.1688855757 0.236E-03 2.0173713320 0.1151354611 383.0446 + 18 -154.1687798002 0.199E-03 2.0168487020 0.1151143073 443.7734 +========== ================= =========== =============== =============== ================= + n_d = 34471 + Using pt2-matching weight in selection + # PT2 weight 0.8860548 1.128598 + # Total weight 0.8860548 1.490768 + +.. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2828.140146 s ] [ CPU TIME: 192591.055430 s ] <<<<< .. + +* Number of generators 24313 + +.. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2828.140793 s ] [ CPU TIME: 192591.101134 s ] <<<<< .. + +* Number of selectors 24313 +* Number of comb teeth 86 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.007003 0.9930460 + # Total weight 1.007003 1.311717 +* Correlation ratio 0.3361088827224208 + +Summary at N_det = 24375 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.90105186 -153.73480456 +# Excit. (au) 0.00000000 0.16624730 +# Excit. (eV) 0.00000000 4.52382130 +# PT2 -0.45516152 0.00022695 -0.43397524 0.00019857 +# rPT2 -0.40321257 0.00020104 -0.38917557 0.00017807 +# +# E+PT2 -154.35621338 0.00022695 -154.16877980 0.00019857 +# E+rPT2 -154.30426443 0.00020104 -154.12398012 0.00017807 +# Excit. (au) 0.00000000 0.00032095 0.18743357 0.00030155 +# Excit. (eV) 0.00000000 0.00873351 5.10032935 0.00820572 +# ============ ============================= ============================= + + N_det = 24375 + N_states = 2 + N_sop = 5207 + + * State 1 + < S^2 > = -4.112410172233977E-014 + E = -153.901051858403 + Variance = 2.01878736659466 + PT norm = 0.358939569250253 + PT2 = -0.455161516683073 + rPT2 = -0.403212570955711 + E+PT2 = -154.356213375086 +/- 2.269461683175343E-004 + E+rPT2 = -154.304264429358 +/- 2.010441231119650E-004 + + * State 2 + < S^2 > = 7.353794256675099E-011 + E = -153.734804555622 + Variance = 2.01684870201625 + PT norm = 0.339284994180427 + PT2 = -0.433975244584373 + rPT2 = -0.389175568596624 + E+PT2 = -154.168779800206 +/- 1.985711893040246E-004 + E+rPT2 = -154.123980124218 +/- 1.780724971497243E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.166247302781017 4.52382129652187 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.187433574879717 5.10032934995028 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.180284305140106 4.90578773537001 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.448000829427 + Vee = 149.076851916212 + Vecp = 0.000000000000000E+000 + T = 153.631525418196 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.133092386927 + Vee = 147.988490808557 + Vecp = 0.000000000000000E+000 + T = 153.571225386133 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4359 -154.40538605 + -0.4504 -154.40554456 + -0.4763 -154.40608790 + -0.4981 -154.40870901 + -0.5128 -154.41187675 + -0.5231 -154.42106873 + -0.5316 -154.42559194 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4294 -154.22025730 0.18512875 5.03761173 + -0.4720 -154.24158624 0.16395831 4.46153469 + -0.4901 -154.25661055 0.14947735 4.06748736 + -0.4969 -154.26364714 0.14506187 3.94733598 + -0.5004 -154.27596086 0.13591589 3.69846114 + -0.3198 -153.45706433 0.96400441 26.23190623 + -0.2563 -153.12931701 1.29627492 35.27345113 + =========== =================== =================== =================== + +* Number of unique alpha determinants 11968 +* Number of unique beta determinants 11968 + +.. >>>>> [ RES MEM : 19.366138 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2828.922451 s ] [ CPU TIME: 192646.273091 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 58841 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1327770538628101 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9010562104 0.000003 0.264E-01 -153.7347887458 0.000022 0.190E-01 + 2 -153.9686739300 0.000003 0.162E-02 -153.7882720853 0.000002 0.270E-02 + 3 -153.9694318286 0.000001 0.819E-04 -153.7894124486 0.000001 0.354E-03 + 4 -153.9695304055 0.000000 0.274E-05 -153.7898689448 0.000001 0.564E-04 + 5 -153.9695354483 0.000000 0.124E-06 -153.7899500233 0.000001 0.459E-05 + 6 -153.9695356847 0.000000 0.720E-08 -153.7899565407 0.000000 0.418E-06 + 7 -153.9695356962 0.000000 0.370E-09 -153.7899571453 0.000000 0.269E-07 + 8 -153.9695356968 0.000000 0.188E-10 -153.7899571848 0.000000 0.203E-08 + 9 -153.9695356968 0.000000 0.125E-11 -153.7899571878 0.000000 0.315E-09 + 10 -153.9695356968 0.000000 0.856E-13 -153.7899571882 0.000000 0.374E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.428116 GB ] [ VIRT MEM : 25.983616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2835.402695 s ] [ CPU TIME: 193111.450183 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.399239 GB ] [ VIRT MEM : 25.944057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2835.406508 s ] [ CPU TIME: 193111.724646 s ] <<<<< .. + +* Energy of state 1 -153.9695356967935 +* S^2 of state 1 0.7764360623864624E-12 +* Energy of state 2 -153.7899571882106 +* S^2 of state 2 0.1004730499966002E-09 +* Saved determinants 58841 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.007003 0.9930460 + # Total weight 1.007003 1.236249 + +.. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.137913 s ] [ CPU TIME: 193169.618950 s ] <<<<< .. + +* Number of generators 58730 + +.. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.138336 s ] [ CPU TIME: 193169.650331 s ] <<<<< .. + +* Number of selectors 58730 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -153.9695356967935 +* PT2 Energy denominator -153.7899571882106 + +.. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.194954 s ] [ CPU TIME: 193173.715722 s ] <<<<< .. + +* Number of generators 58402 + +.. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.195368 s ] [ CPU TIME: 193173.746083 s ] <<<<< .. + +* Number of selectors 58402 +* Number of comb teeth 99 +* pt2_n_tasks_max 6 +* Number of tasks 67590 +* Number of fragmented tasks 7204 +* Number of threads for PT2 72 +* Memory (Gb) 1.500977808758617 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3494488866 0.274E-03 1.8184123038 0.0981646473 371.1509 + 8 -154.3502926698 0.363E-03 1.8231696052 0.0983415442 424.7573 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3296.458779 s ] [ CPU TIME: 226128.202756 s ] <<<<< .. + +* Number of generators 58678 + +.. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3296.459199 s ] [ CPU TIME: 226128.233236 s ] <<<<< .. + +* Number of selectors 58678 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 67732 +* Number of fragmented tasks 7526 +* Number of threads for PT2 72 +* Memory (Gb) 1.500991482511163 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1624244760 0.445E-03 1.8327265415 0.0922134885 425.3268 + 5 -154.1642658460 0.115E-02 1.8416571985 0.0926303794 550.8517 +========== ================= =========== =============== =============== ================= + n_d = 83213 + Using pt2-matching weight in selection + # PT2 weight 1.007003 0.9930460 + # Total weight 1.007003 1.236249 + +.. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.680531 s ] [ CPU TIME: 265682.421166 s ] <<<<< .. + +* Number of generators 58730 + +.. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.681057 s ] [ CPU TIME: 265682.458923 s ] <<<<< .. + +* Number of selectors 58730 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.128508 0.8861255 + # Total weight 1.128508 1.103143 +* Correlation ratio 0.4402683270574765 + +Summary at N_det = 58841 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.96953570 -153.78995719 +# Excit. (au) 0.00000000 0.17957851 +# Excit. (eV) 0.00000000 4.88658203 +# PT2 -0.38066395 0.00023326 -0.37498140 0.00082124 +# rPT2 -0.34659165 0.00021239 -0.34314065 0.00075151 +# +# E+PT2 -154.35019965 0.00023326 -154.16493858 0.00082124 +# E+rPT2 -154.31612735 0.00021239 -154.13309784 0.00075151 +# Excit. (au) 0.00000000 0.00032989 0.18526107 0.00085373 +# Excit. (eV) 0.00000000 0.00897663 5.04121236 0.02323119 +# ============ ============================= ============================= + + N_det = 58841 + N_states = 2 + N_sop = 12025 + + * State 1 + < S^2 > = 7.764360623864624E-013 + E = -153.969535696793 + Variance = 1.82276560061241 + PT norm = 0.313539097599204 + PT2 = -0.380663953240406 + rPT2 = -0.346591649182556 + E+PT2 = -154.350199650034 +/- 2.332639640178067E-004 + E+rPT2 = -154.316127345976 +/- 2.123850742776620E-004 + + * State 2 + < S^2 > = 1.004730499966002E-010 + E = -153.789957188211 + Variance = 1.84460111872545 + PT norm = 0.304617988984420 + PT2 = -0.374981395511698 + rPT2 = -0.343140647630018 + E+PT2 = -154.164938583722 +/- 8.212449253594661E-004 + E+rPT2 = -154.133097835841 +/- 7.515106587252578E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.179578508582892 4.88658202530362 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.185261066311600 5.04121235759662 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.183029510135441 4.98048859735978 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.381731377638 + Vee = 148.915622758757 + Vecp = 0.000000000000000E+000 + T = 153.658001285472 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.817816219734 + Vee = 147.622066292707 + Vecp = 0.000000000000000E+000 + T = 153.567221102201 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4032 -154.38874340 + -0.4359 -154.39360202 + -0.4504 -154.39547623 + -0.4763 -154.39770249 + -0.4981 -154.40048184 + -0.5128 -154.40331986 + -0.5231 -154.40936448 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3892 -154.20106053 0.18768286 5.10711285 + -0.4294 -154.20909191 0.18451011 5.02077785 + -0.4720 -154.22434054 0.17113570 4.65684134 + -0.4901 -154.23603768 0.16166482 4.39912553 + -0.4969 -154.24221884 0.15826300 4.30655718 + -0.5004 -154.25094901 0.15237085 4.14622369 + -0.3198 -153.70680348 0.70256099 19.11766588 + =========== =================== =================== =================== + +* Number of unique beta determinants 25827 +* Number of unique alpha determinants 25827 + +.. >>>>> [ RES MEM : 21.512276 GB ] [ VIRT MEM : 27.774342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3851.627111 s ] [ CPU TIME: 265965.427231 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 142028 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3063452094793320 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9693893203 0.000032 0.312E-01 -153.7898297632 0.000067 0.180E-01 + 2 -154.0638965792 0.000003 0.202E-02 -153.8480919109 0.000003 0.204E-02 + 3 -154.0650444856 0.000001 0.942E-04 -153.8491000275 0.000001 0.244E-03 + 4 -154.0651860772 0.000000 0.421E-05 -153.8494838822 0.000001 0.383E-04 + 5 -154.0651951105 0.000000 0.209E-06 -153.8495475119 0.000000 0.308E-05 + 6 -154.0651955594 0.000000 0.106E-07 -153.8495519731 0.000000 0.295E-06 + 7 -154.0651955796 0.000000 0.452E-09 -153.8495523932 0.000000 0.224E-07 + 8 -154.0651955804 0.000000 0.215E-10 -153.8495524256 0.000000 0.179E-08 + 9 -154.0651955805 0.000000 0.107E-11 -153.8495524279 0.000000 0.166E-09 + 10 -154.0651955805 -0.000000 0.525E-13 -153.8495524282 0.000000 0.240E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.752640 GB ] [ VIRT MEM : 28.040379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3888.743688 s ] [ CPU TIME: 268625.167870 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.683018 GB ] [ VIRT MEM : 27.944180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3888.753430 s ] [ CPU TIME: 268625.869178 s ] <<<<< .. + +* Energy of state 1 -154.0651955804569 +* S^2 of state 1 -0.3931783478002840E-12 +* Energy of state 2 -153.8495524281560 +* S^2 of state 2 0.1353913696665115E-09 +* Saved determinants 142028 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.128508 0.8861255 + # Total weight 1.128508 1.051339 + +.. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3892.574937 s ] [ CPU TIME: 268711.370167 s ] <<<<< .. + +* Number of generators 141830 + +.. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3892.575563 s ] [ CPU TIME: 268711.415543 s ] <<<<< .. + +* Number of selectors 141830 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* PT2 Energy denominator -154.0651955804569 +* PT2 Energy denominator -153.8495524281560 + +.. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3892.735651 s ] [ CPU TIME: 268722.752615 s ] <<<<< .. + +* Number of generators 141130 + +.. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3892.736281 s ] [ CPU TIME: 268722.797846 s ] <<<<< .. + +* Number of selectors 141130 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* Number of tasks 186142 +* Number of fragmented tasks 16704 +* Number of threads for PT2 72 +* Memory (Gb) 3.507479150220752 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3516732570 0.168E-02 1.5269164450 0.0651825041 412.4139 + 4 -154.3510156193 0.134E-02 1.5226217315 0.0650548909 622.6238 + 7 -154.3512097433 0.877E-03 1.5255552590 0.0650248737 687.9740 + 9 -154.3507933659 0.981E-03 1.5229202423 0.0649349448 715.4990 + 11 -154.3510033804 0.815E-03 1.5243000815 0.0649585222 790.4525 + 14 -154.3510805278 0.704E-03 1.5239656299 0.0650053773 972.9519 + 15 -154.3511400248 0.657E-03 1.5241918487 0.0650148301 976.6240 + 20 -154.3511461280 0.589E-03 1.5239081579 0.0650154497 1048.6791 + 22 -154.3511202873 0.551E-03 1.5235431187 0.0650097178 1063.1699 + 24 -154.3512482931 0.516E-03 1.5237637925 0.0650466499 1110.3027 + 27 -154.3511783278 0.472E-03 1.5237567351 0.0650251469 1163.9881 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5057.493544 s ] [ CPU TIME: 352278.888875 s ] <<<<< .. + +* Number of generators 141635 + +.. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5057.494180 s ] [ CPU TIME: 352278.934186 s ] <<<<< .. + +* Number of selectors 141635 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* Number of tasks 173725 +* Number of fragmented tasks 13447 +* Number of threads for PT2 72 +* Memory (Gb) 3.507504114694894 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1616348059 0.683E-03 1.6343551713 0.0718569897 505.3623 + 4 -154.1624411630 0.768E-03 1.6395268516 0.0720246890 781.9404 + 6 -154.1616888708 0.591E-03 1.6363630836 0.0718401331 842.8624 + 7 -154.1621187996 0.535E-03 1.6385947293 0.0719292390 850.1550 + 8 -154.1621483721 0.345E-03 1.6391775373 0.0719113784 885.6670 + 9 -154.1622319480 0.342E-03 1.6380546990 0.0719919045 1011.6970 +========== ================= =========== =============== =============== ================= + n_d = 200857 + Using pt2-matching weight in selection + # PT2 weight 1.128508 0.8861255 + # Total weight 1.128508 1.051339 + +.. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6070.023122 s ] [ CPU TIME: 424926.093157 s ] <<<<< .. + +* Number of generators 141830 + +.. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6070.023742 s ] [ CPU TIME: 424926.138047 s ] <<<<< .. + +* Number of selectors 141830 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 + Using pt2-matching weight in selection + # PT2 weight 0.9272341 1.078476 + # Total weight 0.9272341 1.279553 +* Correlation ratio 0.5783263416117529 + +Summary at N_det = 142028 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06519558 -153.84955243 +# Excit. (au) 0.00000000 0.21564315 +# Excit. (eV) 0.00000000 5.86795135 +# PT2 -0.28598275 0.00047234 -0.31286741 0.00034188 +# rPT2 -0.26852206 0.00044350 -0.29183605 0.00031890 +# +# E+PT2 -154.35117833 0.00047234 -154.16241984 0.00034188 +# E+rPT2 -154.33371764 0.00044350 -154.14138848 0.00031890 +# Excit. (au) 0.00000000 0.00066798 0.18875849 0.00058308 +# Excit. (eV) 0.00000000 0.01817680 5.13638218 0.01586646 +# ============ ============================= ============================= + + N_det = 142028 + N_states = 2 + N_sop = 28048 + + * State 1 + < S^2 > = -3.931783478002840E-013 + E = -154.065195580457 + Variance = 1.52375673510966 + PT norm = 0.255000288043581 + PT2 = -0.285982747302597 + rPT2 = -0.268522060849356 + E+PT2 = -154.351178327760 +/- 4.723366909834259E-004 + E+rPT2 = -154.333717641306 +/- 4.434981581019436E-004 + + * State 2 + < S^2 > = 1.353913696665115E-010 + E = -153.849552428156 + Variance = 1.63796826022451 + PT norm = 0.268450476712987 + PT2 = -0.312867408274581 + rPT2 = -0.291836051093808 + E+PT2 = -154.162419836431 +/- 3.418800452713476E-004 + E+rPT2 = -154.141388479250 +/- 3.188984206120918E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.215643152300913 5.86795135024214 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.188758491328929 5.13638217696638 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.192329162056467 5.23354511440892 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.431796800073 + Vee = 148.790775699026 + Vecp = 0.000000000000000E+000 + T = 153.737253883974 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.521191040127 + Vee = 147.268816172313 + Vecp = 0.000000000000000E+000 + T = 153.564250803042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3466 -154.39421985 + -0.4032 -154.39240096 + -0.4359 -154.39355737 + -0.4504 -154.39433591 + -0.4763 -154.39542964 + -0.4981 -154.39697330 + -0.5128 -154.39870443 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3431 -154.18854816 0.20567168 5.59661375 + -0.3892 -154.19376394 0.19863701 5.40519058 + -0.4294 -154.19999631 0.19356106 5.26706676 + -0.4720 -154.21104988 0.18328603 4.98746879 + -0.4901 -154.22013214 0.17529750 4.77008977 + -0.4969 -154.22538714 0.17158617 4.66909922 + -0.5004 -154.23190222 0.16680221 4.53892112 + =========== =================== =================== =================== + +* Number of unique beta determinants 57899 +* Number of unique alpha determinants 57899 + +.. >>>>> [ RES MEM : 27.997227 GB ] [ VIRT MEM : 33.607613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6090.712027 s ] [ CPU TIME: 426403.095982 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 342724 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7188688665628433 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0649799681 0.000047 0.255E-01 -153.8494436080 0.000042 0.186E-01 + 2 -154.1586952083 0.000002 0.157E-02 -153.9186756309 0.000002 0.133E-02 + 3 -154.1597253459 0.000000 0.697E-04 -153.9195452637 0.000000 0.155E-03 + 4 -154.1598445067 0.000000 0.284E-05 -153.9198036979 0.000001 0.211E-04 + 5 -154.1598513218 0.000000 0.169E-06 -153.9198435029 0.000000 0.209E-05 + 6 -154.1598517268 0.000000 0.106E-07 -153.9198464601 0.000000 0.143E-06 + 7 -154.1598517481 0.000000 0.582E-09 -153.9198466945 0.000000 0.826E-08 + 8 -154.1598517492 0.000000 0.351E-10 -153.9198467085 0.000000 0.553E-09 + 9 -154.1598517493 -0.000000 0.158E-11 -153.9198467094 0.000000 0.482E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.390415 GB ] [ VIRT MEM : 34.078125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6274.191133 s ] [ CPU TIME: 439469.205246 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.083969 GB ] [ VIRT MEM : 33.694813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6274.241299 s ] [ CPU TIME: 439472.809204 s ] <<<<< .. + +* Energy of state 1 -154.1598517492738 +* S^2 of state 1 -0.2170425911355285E-12 +* Energy of state 2 -153.9198467093786 +* S^2 of state 2 0.3831743771359123E-09 +* Saved determinants 342724 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9272341 1.078476 + # Total weight 0.9272341 1.243708 + +.. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6282.775140 s ] [ CPU TIME: 439617.263449 s ] <<<<< .. + +* Number of generators 342237 + +.. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6282.776226 s ] [ CPU TIME: 439617.340977 s ] <<<<< .. + +* Number of selectors 342237 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* PT2 Energy denominator -154.1598517492738 +* PT2 Energy denominator -153.9198467093786 + +.. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6283.151076 s ] [ CPU TIME: 439643.833473 s ] <<<<< .. + +* Number of generators 340485 + +.. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6283.152130 s ] [ CPU TIME: 439643.908659 s ] <<<<< .. + +* Number of selectors 340485 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* Number of tasks 526505 +* Number of fragmented tasks 34475 +* Number of threads for PT2 72 +* Memory (Gb) 8.348263941518962 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3579058557 0.223E-02 1.1920767567 0.0392154533 763.1322 + 4 -154.3588150920 0.180E-02 1.1957395167 0.0394067959 866.9062 + 5 -154.3588720808 0.137E-02 1.1930490900 0.0395287347 952.8652 + 6 -154.3585514337 0.115E-02 1.1893186427 0.0395084561 1312.2338 + 7 -154.3584892942 0.925E-03 1.1885918518 0.0395126087 1473.1025 + 9 -154.3580324899 0.807E-03 1.1867953544 0.0393880286 1477.2562 + 13 -154.3572579050 0.733E-03 1.1782430302 0.0393293941 1573.0883 + 14 -154.3571719900 0.683E-03 1.1784143837 0.0392988577 1679.3242 + 17 -154.3570840465 0.588E-03 1.1773012895 0.0392861161 2317.6533 + 28 -154.3562682582 0.546E-03 1.1717551961 0.0391402989 2466.1013 + 32 -154.3563044473 0.472E-03 1.1711648035 0.0391754917 2732.9102 + 36 -154.3563826680 0.428E-03 1.1718198125 0.0391754325 2855.3481 + 42 -154.3562426257 0.412E-03 1.1699558361 0.0391763473 2957.9335 + 43 -154.3561881938 0.406E-03 1.1695267800 0.0391682697 3278.7492 + 51 -154.3563549943 0.359E-03 1.1700276779 0.0392181298 3373.2142 + 52 -154.3563891009 0.370E-03 1.1701676458 0.0392252469 3375.0403 + 54 -154.3563734020 0.358E-03 1.1701574463 0.0392180971 3417.6402 + 55 -154.3562824647 0.363E-03 1.1697113514 0.0392002806 3537.4410 + 56 -154.3562826228 0.357E-03 1.1698180398 0.0391980730 3623.6441 + 60 -154.3563047217 0.339E-03 1.1697940392 0.0392044511 3666.2834 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9951.540543 s ] [ CPU TIME: 702833.701291 s ] <<<<< .. + +* Number of generators 341642 + +.. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9951.541644 s ] [ CPU TIME: 702833.779877 s ] <<<<< .. + +* Number of selectors 341642 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* Number of tasks 462890 +* Number of fragmented tasks 25542 +* Number of threads for PT2 72 +* Memory (Gb) 8.348321137353778 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1641721175 0.376E-03 1.3711214255 0.0520590529 1001.6746 + 4 -154.1638395843 0.137E-03 1.3694203995 0.0519727994 1062.3428 + 5 -154.1636859428 0.305E-03 1.3671932525 0.0519994986 1422.2756 +========== ================= =========== =============== =============== ================= + n_d = 484684 + Using pt2-matching weight in selection + # PT2 weight 0.9272341 1.078476 + # Total weight 0.9272341 1.243708 + +.. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11376.930891 s ] [ CPU TIME: 805062.603646 s ] <<<<< .. + +* Number of generators 342237 + +.. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11376.942008 s ] [ CPU TIME: 805063.391696 s ] <<<<< .. + +* Number of selectors 342237 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 + Using pt2-matching weight in selection + # PT2 weight 0.5756041 1.736503 + # Total weight 0.5756041 2.002550 +* Correlation ratio 0.7100102873062705 + +Summary at N_det = 342724 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15985175 -153.91984671 +# Excit. (au) 0.00000000 0.24000504 +# Excit. (eV) 0.00000000 6.53087234 +# PT2 -0.19648899 0.00033088 -0.24383923 0.00030486 +# rPT2 -0.18907658 0.00031840 -0.23178645 0.00028979 +# +# E+PT2 -154.35634074 0.00033088 -154.16368594 0.00030486 +# E+rPT2 -154.34892833 0.00031840 -154.15163316 0.00028979 +# Excit. (au) 0.00000000 0.00046794 0.19265479 0.00044992 +# Excit. (eV) 0.00000000 0.01273324 5.24240597 0.01224283 +# ============ ============================= ============================= + + N_det = 342724 + N_states = 2 + N_sop = 65243 + + * State 1 + < S^2 > = -2.170425911355285E-013 + E = -154.159851749274 + Variance = 1.17038098344164 + PT norm = 0.197997938259445 + PT2 = -0.196488985813402 + rPT2 = -0.189076581868462 + E+PT2 = -154.356340735087 +/- 3.308819422590866E-004 + E+rPT2 = -154.348928331142 +/- 3.183996618709141E-004 + + * State 2 + < S^2 > = 3.831743771359123E-010 + E = -153.919846709379 + Variance = 1.36719325251165 + PT norm = 0.228033985545606 + PT2 = -0.243839233395962 + rPT2 = -0.231786454013381 + E+PT2 = -154.163685942775 +/- 3.048624546643912E-004 + E+rPT2 = -154.151633163392 +/- 2.897933459859900E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.240005039895152 6.53087233649993 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.192654792312592 5.24240596846676 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.197295167750212 5.36867706506443 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.634649089093 + Vee = 148.770472245442 + Vecp = 0.000000000000000E+000 + T = 153.865753457762 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.318155060591 + Vee = 146.979998799005 + Vecp = 0.000000000000000E+000 + T = 153.579737915591 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2685 -154.38512907 + -0.3466 -154.38873284 + -0.4032 -154.38921523 + -0.4359 -154.39022920 + -0.4504 -154.39089940 + -0.4763 -154.39174085 + -0.4981 -154.39283361 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2918 -154.19117679 0.19395228 5.27771242 + -0.3431 -154.19016561 0.19856723 5.40329154 + -0.3892 -154.19216094 0.19705429 5.36212255 + -0.4294 -154.19582900 0.19440019 5.28990081 + -0.4720 -154.20306259 0.18783681 5.11130196 + -0.4901 -154.20960960 0.18213125 4.95604569 + -0.4969 -154.21372520 0.17910842 4.87379022 + =========== =================== =================== =================== + +* Number of unique beta determinants 133498 +* Number of unique alpha determinants 133498 + +.. >>>>> [ RES MEM : 31.445354 GB ] [ VIRT MEM : 36.511349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11489.846670 s ] [ CPU TIME: 812863.210981 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 826647 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.705643739551306 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1594152158 0.000228 0.136E-01 -153.9194959114 0.000225 0.200E-01 + 2 -154.2186341345 0.000003 0.563E-03 -154.0035369153 0.000006 0.880E-03 + 3 -154.2190816853 0.000000 0.366E-04 -154.0044476172 0.000001 0.797E-04 + 4 -154.2191375834 0.000000 0.101E-05 -154.0045605874 0.000000 0.919E-05 + 5 -154.2191399542 0.000000 0.874E-07 -154.0045715454 0.000000 0.115E-05 + 6 -154.2191401378 0.000000 0.569E-08 -154.0045731022 0.000000 0.994E-07 + 7 -154.2191401503 0.000000 0.291E-09 -154.0045732633 0.000000 0.871E-08 + 8 -154.2191401510 0.000000 0.151E-10 -154.0045732787 0.000000 0.598E-09 + 9 -154.2191401510 0.000000 0.785E-12 -154.0045732797 0.000000 0.511E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 32.060242 GB ] [ VIRT MEM : 37.407745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12494.630864 s ] [ CPU TIME: 882020.837411 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.321289 GB ] [ VIRT MEM : 36.483418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12494.722906 s ] [ CPU TIME: 882026.557257 s ] <<<<< .. + +* Energy of state 1 -154.2191401509941 +* S^2 of state 1 0.1421459907197440E-11 +* Energy of state 2 -154.0045732797349 +* S^2 of state 2 0.1594936513067342E-09 +* Saved determinants 826647 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5756041 1.736503 + # Total weight 0.5756041 2.012387 + +.. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12515.467019 s ] [ CPU TIME: 882321.387117 s ] <<<<< .. + +* Number of generators 824679 + +.. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12515.469211 s ] [ CPU TIME: 882321.545049 s ] <<<<< .. + +* Number of selectors 824679 +* Number of comb teeth 100 +* pt2_n_tasks_max 83 +* PT2 Energy denominator -154.2191401509941 +* PT2 Energy denominator -154.0045732797349 + +.. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12516.369895 s ] [ CPU TIME: 882368.975676 s ] <<<<< .. + +* Number of generators 817937 + +.. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12516.371984 s ] [ CPU TIME: 882369.126217 s ] <<<<< .. + +* Number of selectors 817937 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 +* Number of tasks 1389755 +* Number of fragmented tasks 52698 +* Number of threads for PT2 72 +* Memory (Gb) 20.02027322348207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3599228960 0.692E-03 0.9116135635 0.0254456333 2320.0099 + 9 -154.3608922523 0.121E-02 0.9120704983 0.0257768434 2383.1545 + 10 -154.3609584933 0.112E-02 0.9126282807 0.0257904926 2502.9684 + 11 -154.3613427009 0.109E-02 0.9155336492 0.0258441820 2569.0555 + 13 -154.3611036602 0.952E-03 0.9147884570 0.0257857409 3209.6084 + 14 -154.3610365825 0.883E-03 0.9151267483 0.0257632464 3232.3252 + 18 -154.3610432615 0.695E-03 0.9148466328 0.0257671697 3236.9305 + 20 -154.3610100600 0.624E-03 0.9139159882 0.0257724964 3335.2700 + 21 -154.3611596702 0.612E-03 0.9149328121 0.0258005445 3815.8105 + 25 -154.3613577071 0.542E-03 0.9160045946 0.0258401600 4219.8744 + 27 -154.3614956095 0.524E-03 0.9170753266 0.0258604546 4353.7873 + 30 -154.3613574924 0.484E-03 0.9153947787 0.0258553619 4366.8915 + 31 -154.3613013441 0.471E-03 0.9152349499 0.0258438417 4594.3808 + 32 -154.3613406080 0.458E-03 0.9151131481 0.0258604611 4927.7441 + 37 -154.3612016875 0.404E-03 0.9128391948 0.0258684789 4991.8534 + 39 -154.3612334309 0.390E-03 0.9134301441 0.0258670123 5015.0579 + 40 -154.3612632079 0.381E-03 0.9137452772 0.0258690737 5373.1647 + 41 -154.3614177004 0.403E-03 0.9154362997 0.0258824216 5420.5934 + 45 -154.3614978702 0.392E-03 0.9158816535 0.0258974696 5563.3015 + 47 -154.3613676890 0.386E-03 0.9148586642 0.0258783771 5807.7214 + 48 -154.3614599444 0.389E-03 0.9155787566 0.0258912816 5880.7934 + 51 -154.3615097731 0.377E-03 0.9157073442 0.0259063603 6762.3884 + 58 -154.3615087464 0.363E-03 0.9158562351 0.0259069366 7053.5395 + 69 -154.3615412973 0.310E-03 0.9160512944 0.0259125396 7122.7338 + 73 -154.3614852127 0.303E-03 0.9160124089 0.0258994865 7776.4964 + 81 -154.3613967914 0.282E-03 0.9153794792 0.0258884005 7906.2805 + 82 -154.3613778793 0.273E-03 0.9153376850 0.0258850829 7911.9215 + 85 -154.3614330528 0.269E-03 0.9157551166 0.0258926356 8047.8789 + 86 -154.3614437208 0.266E-03 0.9158818468 0.0258931406 8050.8768 + 87 -154.3614602656 0.264E-03 0.9159393195 0.0258965919 8373.1248 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20895.407502 s ] [ CPU TIME: 1483225.538093 s ] <<<<< .. + +* Number of generators 823808 + +.. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20895.409625 s ] [ CPU TIME: 1483225.691083 s ] <<<<< .. + +* Number of selectors 823808 +* Number of comb teeth 100 +* pt2_n_tasks_max 83 +* Number of tasks 1318632 +* Number of fragmented tasks 52455 +* Number of threads for PT2 72 +* Memory (Gb) 20.02060186177492 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1703154601 0.176E-02 1.0082620627 0.0322726367 2301.0295 + 4 -154.1722605149 0.253E-02 1.0222264357 0.0325987082 2979.7706 + 8 -154.1720243056 0.125E-02 1.0197036458 0.0325323798 3142.4385 + 9 -154.1726139279 0.125E-02 1.0235779655 0.0326262840 3621.4118 + 10 -154.1729769506 0.109E-02 1.0253944429 0.0326939858 3795.4675 + 12 -154.1727562404 0.830E-03 1.0242687741 0.0326466302 4012.9934 + 14 -154.1724888798 0.730E-03 1.0222483642 0.0326067116 4024.6450 + 15 -154.1724683567 0.679E-03 1.0215311604 0.0326226615 4540.7546 + 20 -154.1728479363 0.652E-03 1.0239861520 0.0326957401 4741.9786 + 21 -154.1730329280 0.648E-03 1.0252997906 0.0327278204 4856.7216 + 22 -154.1730921411 0.620E-03 1.0259686377 0.0327302880 5422.4159 + 26 -154.1730798504 0.587E-03 1.0258917152 0.0327340526 5816.3786 + 27 -154.1732932233 0.604E-03 1.0280287900 0.0327541354 5940.9878 + 28 -154.1732451765 0.584E-03 1.0274071871 0.0327547355 6536.2681 + 34 -154.1732231486 0.493E-03 1.0280672510 0.0327325273 7250.9015 + 41 -154.1731533392 0.429E-03 1.0273955283 0.0327251193 7323.1785 + 43 -154.1731425744 0.410E-03 1.0272340918 0.0327250931 7786.4450 + 45 -154.1731222304 0.392E-03 1.0274592626 0.0327182495 8262.6099 + 52 -154.1730456557 0.341E-03 1.0271136692 0.0326989503 8322.3525 + 55 -154.1729424552 0.336E-03 1.0264823961 0.0326786969 8473.2356 + 56 -154.1729362643 0.330E-03 1.0263173664 0.0326808352 8478.2107 + 58 -154.1729605664 0.317E-03 1.0260880200 0.0326970310 8965.0300 + 62 -154.1729415485 0.308E-03 1.0259760141 0.0326961125 9167.6393 +========== ================= =========== =============== =============== ================= + n_d = 1169055 + Using pt2-matching weight in selection + # PT2 weight 0.5756041 1.736503 + # Total weight 0.5756041 2.012387 + +.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30069.374723 s ] [ CPU TIME: 2140892.040236 s ] <<<<< .. + +* Number of generators 824679 + +.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30069.376862 s ] [ CPU TIME: 2140892.192320 s ] <<<<< .. + +* Number of selectors 824679 +* Number of comb teeth 100 +* pt2_n_tasks_max 83 + Using pt2-matching weight in selection + # PT2 weight 0.4089988 2.443867 + # Total weight 0.4089988 2.832131 +* Correlation ratio 0.7901508499876526 + +Summary at N_det = 826647 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.21914015 -154.00457328 +# Excit. (au) 0.00000000 0.21456687 +# Excit. (eV) 0.00000000 5.83866424 +# PT2 -0.14228379 0.00025490 -0.16827762 0.00030291 +# rPT2 -0.13869261 0.00024847 -0.16295195 0.00029333 +# +# E+PT2 -154.36142394 0.00025490 -154.17285090 0.00030291 +# E+rPT2 -154.35783276 0.00024847 -154.16752523 0.00029333 +# Excit. (au) 0.00000000 0.00036048 0.18857305 0.00039589 +# Excit. (eV) 0.00000000 0.00980926 5.13133595 0.01077281 +# ============ ============================= ============================= + + N_det = 826647 + N_states = 2 + N_sop = 148063 + + * State 1 + < S^2 > = 1.421459907197440E-012 + E = -154.219140150994 + Variance = 0.915593582149256 + PT norm = 0.160913218880065 + PT2 = -0.142283790583390 + rPT2 = -0.138692613855079 + E+PT2 = -154.361423941577 +/- 2.549003437699309E-004 + E+rPT2 = -154.357832764849 +/- 2.484667775932647E-004 + + * State 2 + < S^2 > = 1.594936513067342E-010 + E = -154.004573279735 + Variance = 1.02534761214339 + PT norm = 0.180782814506455 + PT2 = -0.168277615936849 + rPT2 = -0.162951950857976 + E+PT2 = -154.172850895672 +/- 3.029148789405213E-004 + E+rPT2 = -154.167525230593 +/- 2.933282016889847E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.214566871259251 5.83866423991995 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.188573045905792 5.13133594800209 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.190307534256362 5.17853379847919 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.760008073861 + Vee = 148.752169407246 + Vecp = 0.000000000000000E+000 + T = 153.950126879005 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.381963060118 + Vee = 146.889297276084 + Vecp = 0.000000000000000E+000 + T = 153.649520867683 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1891 -154.38234412 + -0.2685 -154.38384759 + -0.3466 -154.38637030 + -0.4032 -154.38711966 + -0.4359 -154.38799265 + -0.4504 -154.38856994 + -0.4763 -154.38925047 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2318 -154.20514653 0.17719759 4.82179386 + -0.2918 -154.20008211 0.18376549 5.00051553 + -0.3431 -154.19733689 0.18903342 5.14386327 + -0.3892 -154.19689011 0.19022955 5.17641186 + -0.4294 -154.19812684 0.18986581 5.16651392 + -0.4720 -154.20200417 0.18656577 5.07671524 + -0.4901 -154.20610458 0.18314589 4.98365542 + =========== =================== =================== =================== + +* Number of unique beta determinants 300776 +* Number of unique alpha determinants 300776 + +.. >>>>> [ RES MEM : 29.543655 GB ] [ VIRT MEM : 34.627346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30594.107832 s ] [ CPU TIME: 2176508.113592 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1993822 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.016925040632486 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2185376331 0.000233 0.635E-02 -154.0038323617 0.000326 0.116E-01 + 2 -154.2487801919 0.000002 0.194E-03 -154.0565491062 0.000006 0.244E-02 + 3 -154.2490174276 0.000000 0.324E-04 -154.0585683681 0.000001 0.374E-03 + 4 -154.2490714083 0.000000 0.462E-05 -154.0598044892 0.000002 0.217E-03 + 5 -154.2490812822 0.000000 0.431E-06 -154.0601645150 0.000000 0.223E-04 + 6 -154.2490820980 0.000000 0.251E-07 -154.0602006260 0.000000 0.141E-05 + 7 -154.2490821542 0.000000 0.190E-08 -154.0602035475 0.000000 0.180E-06 + 8 -154.2490821583 0.000000 0.115E-09 -154.0602038851 0.000000 0.155E-07 + 9 -154.2490821586 0.000000 0.774E-11 -154.0602039176 0.000000 0.148E-08 + 10 -154.2490821586 0.000000 0.433E-12 -154.0602039205 0.000000 0.105E-09 + 11 -154.2490821586 0.000000 0.255E-13 -154.0602039207 0.000000 0.805E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.600910 GB ] [ VIRT MEM : 36.945435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36345.617643 s ] [ CPU TIME: 2566565.717141 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.640171 GB ] [ VIRT MEM : 34.716419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36345.860866 s ] [ CPU TIME: 2566572.925040 s ] <<<<< .. + +* Energy of state 1 -154.2490821585711 +* S^2 of state 1 0.8445603802680187E-13 +* Energy of state 2 -154.0602039207300 +* S^2 of state 2 0.2576194939710394E-11 +* Saved determinants 1993822 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4089988 2.443867 + # Total weight 0.4089988 3.088240 + +.. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36395.180406 s ] [ CPU TIME: 2567216.324935 s ] <<<<< .. + +* Number of generators 1979355 + +.. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36395.185210 s ] [ CPU TIME: 2567216.670430 s ] <<<<< .. + +* Number of selectors 1979355 +* Number of comb teeth 100 +* pt2_n_tasks_max 198 +* PT2 Energy denominator -154.2490821585711 +* PT2 Energy denominator -154.0602039207300 + +.. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36397.526369 s ] [ CPU TIME: 2567308.580834 s ] <<<<< .. + +* Number of generators 1941068 + +.. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36397.531000 s ] [ CPU TIME: 2567308.914002 s ] <<<<< .. + +* Number of selectors 1941068 +* Number of comb teeth 100 +* pt2_n_tasks_max 195 +* Number of tasks 3151890 +* Number of fragmented tasks 65882 +* Number of threads for PT2 72 +* Memory (Gb) 48.17059945449233 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3667674768 0.170E-02 0.7856064150 0.0203738981 3621.0982 + 5 -154.3663393482 0.890E-03 0.7842591249 0.0202829347 5561.3547 + 12 -154.3662887237 0.587E-03 0.7877278419 0.0202113278 6701.4736 + 13 -154.3663030126 0.539E-03 0.7884027245 0.0201898445 6804.2556 + 18 -154.3658087714 0.527E-03 0.7842142858 0.0201249538 7257.2690 + 25 -154.3652867478 0.579E-03 0.7788182176 0.0200726612 8145.7088 + 33 -154.3655657720 0.568E-03 0.7811093446 0.0201109943 8210.9017 + 34 -154.3655236865 0.552E-03 0.7809604970 0.0200997943 8443.2416 + 35 -154.3654335688 0.544E-03 0.7801994378 0.0200884554 8673.6616 + 36 -154.3655044647 0.533E-03 0.7803054142 0.0201046278 9326.0047 + 38 -154.3655934687 0.495E-03 0.7804121454 0.0201339981 9964.9237 + 41 -154.3656267218 0.461E-03 0.7803896694 0.0201420415 10032.0766 + 47 -154.3654805095 0.403E-03 0.7785526576 0.0201385071 10377.7596 + 49 -154.3653641044 0.395E-03 0.7776652581 0.0201178103 10617.6730 + 52 -154.3655272625 0.389E-03 0.7787273645 0.0201433991 12281.1935 + 55 -154.3656268501 0.397E-03 0.7793305216 0.0201618569 13055.4274 + 74 -154.3654711706 0.361E-03 0.7774931482 0.0201521424 13095.0066 + 77 -154.3654436709 0.364E-03 0.7771746455 0.0201487704 15067.4637 + 78 -154.3654724495 0.360E-03 0.7776075032 0.0201492517 15415.3036 + 79 -154.3655576725 0.366E-03 0.7780532660 0.0201664994 15436.2996 + 97 -154.3657043605 0.304E-03 0.7797195018 0.0201780709 15720.2548 + 105 -154.3655807865 0.292E-03 0.7787672289 0.0201568816 15948.3507 + 106 -154.3656020388 0.290E-03 0.7789182724 0.0201602359 16228.9895 + 110 -154.3656296228 0.288E-03 0.7788684466 0.0201724506 18049.2979 + 127 -154.3654100552 0.230E-03 0.7776513978 0.0201243375 19424.8398 + 128 -154.3653958962 0.229E-03 0.7774464674 0.0201243139 19436.2557 + 142 -154.3654051884 0.223E-03 0.7778411953 0.0201194586 21144.5305 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57555.587125 s ] [ CPU TIME: 4084970.730003 s ] <<<<< .. + +* Number of generators 1979296 + +.. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57555.591723 s ] [ CPU TIME: 4084971.060983 s ] <<<<< .. + +* Number of selectors 1979296 +* Number of comb teeth 100 +* pt2_n_tasks_max 198 +* Number of tasks 3428686 +* Number of fragmented tasks 90558 +* Number of threads for PT2 72 +* Memory (Gb) 48.17260446369648 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1929111780 0.150E-02 0.8639713412 0.0237074121 5340.0824 + 4 -154.1914171603 0.191E-02 0.8509947450 0.0235339196 5646.9128 + 6 -154.1911147534 0.133E-02 0.8458005868 0.0235632417 6361.1876 + 8 -154.1907102666 0.999E-03 0.8459256187 0.0234649783 6842.8584 + 10 -154.1895559435 0.112E-02 0.8359159827 0.0233342862 7310.2777 + 13 -154.1897572921 0.888E-03 0.8378893002 0.0233675828 7582.8796 + 14 -154.1896951883 0.823E-03 0.8377712865 0.0233518011 8041.5284 + 16 -154.1897484787 0.755E-03 0.8371652701 0.0233772264 8919.2236 + 17 -154.1896630438 0.789E-03 0.8368303951 0.0233546269 9307.2226 + 18 -154.1896371343 0.744E-03 0.8359870497 0.0233740483 10587.7436 + 25 -154.1898398388 0.607E-03 0.8357188162 0.0234495413 11392.8229 + 29 -154.1900207659 0.544E-03 0.8373589708 0.0234625779 12166.3664 + 31 -154.1897238208 0.519E-03 0.8353195064 0.0234105877 13243.1506 + 36 -154.1896625394 0.429E-03 0.8346613852 0.0234049183 14062.5146 + 40 -154.1897866033 0.417E-03 0.8363458316 0.0234152256 14293.0696 + 41 -154.1898952335 0.433E-03 0.8371676791 0.0234333416 14947.2036 + 45 -154.1899081818 0.400E-03 0.8375241729 0.0234352563 15997.1310 + 50 -154.1899371080 0.375E-03 0.8375724801 0.0234411489 17160.8775 + 58 -154.1902473795 0.350E-03 0.8395505870 0.0234820951 17935.3546 + 63 -154.1901758428 0.316E-03 0.8390686868 0.0234735803 19058.4786 + 68 -154.1901822582 0.305E-03 0.8395680612 0.0234664271 19373.6166 + 73 -154.1902332896 0.294E-03 0.8396638170 0.0234831064 19866.4105 + 77 -154.1902883849 0.290E-03 0.8400287809 0.0234906968 21331.9082 + 82 -154.1903535639 0.279E-03 0.8404663811 0.0235006355 22032.6166 + 87 -154.1903981042 0.256E-03 0.8406736142 0.0235136049 22582.1337 + 88 -154.1903874018 0.253E-03 0.8405743836 0.0235118208 22595.7641 + 91 -154.1905080943 0.261E-03 0.8416700790 0.0235251056 23352.9730 + 98 -154.1904329489 0.256E-03 0.8410407692 0.0235119012 23436.3405 +========== ================= =========== =============== =============== ================= + n_d = 2819690 + Using pt2-matching weight in selection + # PT2 weight 0.4089988 2.443867 + # Total weight 0.4089988 3.088240 + +.. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81007.977798 s ] [ CPU TIME: 5766540.258639 s ] <<<<< .. + +* Number of generators 1979355 + +.. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81007.982398 s ] [ CPU TIME: 5766540.590619 s ] <<<<< .. + +* Number of selectors 1979355 +* Number of comb teeth 100 +* pt2_n_tasks_max 198 + Using pt2-matching weight in selection + # PT2 weight 0.3882090 2.574744 + # Total weight 0.3882090 3.253626 +* Correlation ratio 0.8287892420706376 + +Summary at N_det = 1993822 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.24908216 -154.06020392 +# Excit. (au) 0.00000000 0.18887824 +# Excit. (eV) 0.00000000 5.13964065 +# PT2 -0.11636178 0.00020741 -0.13024566 0.00024687 +# rPT2 -0.11406593 0.00020332 -0.12725347 0.00024120 +# +# E+PT2 -154.36544393 0.00020741 -154.19044958 0.00024687 +# E+rPT2 -154.36314809 0.00020332 -154.18745739 0.00024120 +# Excit. (au) 0.00000000 0.00029333 0.17499435 0.00032244 +# Excit. (eV) 0.00000000 0.00798182 4.76184079 0.00877403 +# ============ ============================= ============================= + + N_det = 1993822 + N_states = 2 + N_sop = 300516 + + * State 1 + < S^2 > = 8.445603802680187E-014 + E = -154.249082158571 + Variance = 0.777961681583933 + PT norm = 0.141870850479602 + PT2 = -0.116361775478793 + rPT2 = -0.114065931888767 + E+PT2 = -154.365443934050 +/- 2.074131495937416E-004 + E+rPT2 = -154.363148090460 +/- 2.033208422357404E-004 + + * State 2 + < S^2 > = 2.576194939710394E-012 + E = -154.060203920730 + Variance = 0.841282958552677 + PT norm = 0.153341422331365 + PT2 = -0.130245658829495 + rPT2 = -0.127253472618870 + E+PT2 = -154.190449579560 +/- 2.468746164201862E-004 + E+rPT2 = -154.187457393349 +/- 2.412030659850761E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.188878237841095 5.13964064680535 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.174994354490394 4.76184079002776 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.175690697111008 4.78078924527555 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.825928384199 + Vee = 148.741727983990 + Vecp = 0.000000000000000E+000 + T = 153.996546605022 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.925169360179 + Vee = 147.260660641319 + Vecp = 0.000000000000000E+000 + T = 153.765733161514 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1387 -154.38776763 + -0.1891 -154.38427619 + -0.2685 -154.38442587 + -0.3466 -154.38608724 + -0.4032 -154.38668183 + -0.4359 -154.38736722 + -0.4504 -154.38783132 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1630 -154.25850908 0.12925855 3.51730580 + -0.2318 -154.22588200 0.15839419 4.31012711 + -0.2918 -154.21620698 0.16821890 4.57747109 + -0.3431 -154.21108301 0.17500423 4.76210941 + -0.3892 -154.20860312 0.17807872 4.84577055 + -0.4294 -154.20794984 0.17941738 4.88219741 + -0.4720 -154.20948352 0.17834780 4.85309284 + =========== =================== =================== =================== + +* Number of unique beta determinants 631280 +* Number of unique alpha determinants 631280 + +.. >>>>> [ RES MEM : 39.530937 GB ] [ VIRT MEM : 45.187469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83260.143026 s ] [ CPU TIME: 5917918.646471 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4806105 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.254832763224840 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2485852277 0.000224 0.334E-02 -154.0590559626 0.000443 0.600E-02 + 2 -154.2651829999 0.000003 0.149E-03 -154.0869586355 0.000007 0.196E-02 + 3 -154.2654103395 0.000000 0.173E-04 -154.0886430566 0.000001 0.387E-03 + 4 -154.2654752478 0.000000 0.581E-05 -154.0899736677 0.000004 0.205E-03 + 5 -154.2654868938 0.000000 0.441E-06 -154.0904438341 0.000001 0.207E-04 + 6 -154.2654880203 0.000000 0.786E-07 -154.0904922009 0.000000 0.390E-05 + 7 -154.2654881693 0.000000 0.603E-08 -154.0904992347 0.000000 0.308E-06 + 8 -154.2654881838 0.000000 0.647E-09 -154.0904999188 0.000000 0.303E-07 + 9 -154.2654881852 0.000000 0.590E-10 -154.0904999848 0.000000 0.336E-08 + 10 -154.2654881854 0.000000 0.433E-11 -154.0904999919 0.000000 0.332E-09 + 11 -154.2654881854 0.000000 0.325E-12 -154.0904999926 0.000000 0.469E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.754246 GB ] [ VIRT MEM : 51.056808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107887.365455 s ] [ CPU TIME: 7574662.988550 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 39.884281 GB ] [ VIRT MEM : 45.540680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107888.057484 s ] [ CPU TIME: 7574669.879581 s ] <<<<< .. + +* Energy of state 1 -154.2654881853896 +* S^2 of state 1 0.2306714528370753E-11 +* Energy of state 2 -154.0904999925885 +* S^2 of state 2 0.2309036197097651E-09 +* Saved determinants 4806105 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3882090 2.574744 + # Total weight 0.3882090 3.655438 + +.. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108007.740947 s ] [ CPU TIME: 7576116.886784 s ] <<<<< .. + +* Number of generators 4745317 + +.. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108007.751537 s ] [ CPU TIME: 7576117.637589 s ] <<<<< .. + +* Number of selectors 4745317 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2654881853896 +* PT2 Energy denominator -154.0904999925885 + +.. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108014.454399 s ] [ CPU TIME: 7576355.033954 s ] <<<<< .. + +* Number of generators 4600374 + +.. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108014.464208 s ] [ CPU TIME: 7576355.043686 s ] <<<<< .. + +* Number of selectors 4600374 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6851649 +* Number of fragmented tasks 75005 +* Number of threads for PT2 72 +* Memory (Gb) 115.9926886967570 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3697296443 0.146E-02 0.7104455852 0.0174932064 6529.2784 + 6 -154.3697343215 0.919E-03 0.7100092525 0.0174945662 7050.3526 + 7 -154.3700794744 0.842E-03 0.7119971919 0.0175628903 8116.2440 + 8 -154.3703369949 0.772E-03 0.7131622138 0.0176227331 8537.1639 + 9 -154.3702192994 0.689E-03 0.7114337246 0.0176235317 9543.9808 + 13 -154.3683151573 0.963E-03 0.6992833764 0.0172945751 9702.8797 + 14 -154.3684362113 0.899E-03 0.7004617378 0.0173081022 9991.6097 + 15 -154.3684874951 0.837E-03 0.7005423810 0.0173241539 11314.4225 + 19 -154.3684038358 0.675E-03 0.6993567033 0.0173235123 11407.5128 + 20 -154.3683153199 0.646E-03 0.6986613725 0.0173103782 11557.3778 + 21 -154.3681781605 0.629E-03 0.6975384458 0.0172902457 11730.6367 + 22 -154.3681369330 0.601E-03 0.6967248615 0.0172979873 12086.1986 + 23 -154.3683203209 0.603E-03 0.6986249966 0.0173223738 12417.7657 + 25 -154.3681296070 0.570E-03 0.6972619748 0.0172910582 12883.7599 + 26 -154.3679256477 0.542E-03 0.6962427217 0.0172401636 13108.1337 + 28 -154.3677696273 0.517E-03 0.6954393738 0.0172105265 16524.6965 + 38 -154.3678806062 0.447E-03 0.6968789776 0.0172191373 18036.5998 + 40 -154.3677930810 0.429E-03 0.6962737495 0.0172027570 20253.8736 + 52 -154.3676694401 0.411E-03 0.6954030887 0.0171807942 20449.0695 + 56 -154.3677262637 0.398E-03 0.6955052171 0.0171997853 20458.0438 + 59 -154.3677934281 0.366E-03 0.6958717883 0.0172088200 20465.5777 + 60 -154.3677775727 0.360E-03 0.6957893662 0.0172061173 20706.9138 + 61 -154.3677706466 0.354E-03 0.6959661837 0.0172021750 21728.2207 + 62 -154.3677297518 0.351E-03 0.6955269149 0.0171978406 24263.0029 + 65 -154.3677322418 0.342E-03 0.6953892398 0.0172013511 24580.8995 + 80 -154.3675801105 0.293E-03 0.6942865796 0.0171753644 26882.3347 + 89 -154.3675594100 0.278E-03 0.6937809065 0.0171805637 27196.0967 + 93 -154.3676905371 0.274E-03 0.6949075637 0.0172001911 27326.8207 + 97 -154.3676089269 0.276E-03 0.6945596360 0.0171820753 27542.6437 + 101 -154.3676030658 0.270E-03 0.6946001650 0.0171791304 29137.3645 + 111 -154.3674814323 0.252E-03 0.6942794526 0.0171460978 29623.0248 + 114 -154.3674687000 0.248E-03 0.6940532075 0.0171470848 30657.4897 + 116 -154.3674800511 0.244E-03 0.6940576024 0.0171500247 30774.4734 + 119 -154.3675267851 0.240E-03 0.6946442808 0.0171531243 32650.2416 + 131 -154.3675823333 0.216E-03 0.6951621704 0.0171626917 32891.0058 + 132 -154.3675731193 0.215E-03 0.6950028153 0.0171625395 35075.1975 + 143 -154.3675969080 0.201E-03 0.6955796624 0.0171596336 35909.4586 + 144 -154.3675748060 0.201E-03 0.6954009598 0.0171562667 35932.4587 + 146 -154.3675619416 0.201E-03 0.6952940292 0.0171538465 37008.8920 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145055.856249 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 4744338 + +.. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145055.866663 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 4744338 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7798974 +* Number of fragmented tasks 132472 +* Number of threads for PT2 72 +* Memory (Gb) 115.9998054998368 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1992215215 0.103E-02 0.7335573411 0.0187380533 8098.3438 + 4 -154.2006301849 0.169E-02 0.7409122681 0.0189887552 9370.3892 + 5 -154.2006356103 0.141E-02 0.7374406364 0.0190291143 9372.2446 + 6 -154.2011223562 0.125E-02 0.7404569762 0.0190915010 9705.2506 + 7 -154.2008081795 0.109E-02 0.7382499117 0.0190310123 10177.9369 + 8 -154.2009063024 0.873E-03 0.7383721460 0.0190534361 10608.7405 + 9 -154.2008300332 0.771E-03 0.7367589709 0.0190670958 11546.7509 + 10 -154.2008205259 0.720E-03 0.7364763679 0.0190865764 14452.7738 + 14 -154.2020436245 0.102E-02 0.7445511997 0.0192893454 14548.8166 + 15 -154.2020132439 0.948E-03 0.7456172723 0.0192509717 14745.6520 + 17 -154.2021244856 0.843E-03 0.7458556035 0.0192717615 15967.2892 + 18 -154.2018913710 0.829E-03 0.7444191411 0.0192197275 16160.9981 + 19 -154.2018354585 0.755E-03 0.7440830958 0.0192114658 16181.5201 + 20 -154.2019001292 0.718E-03 0.7446614008 0.0192223043 16744.6869 + 21 -154.2017627934 0.697E-03 0.7438335029 0.0191897227 18178.1439 + 22 -154.2019085057 0.680E-03 0.7457281831 0.0191945694 18291.0352 + 24 -154.2018011208 0.628E-03 0.7447125259 0.0191845143 20616.3088 + 27 -154.2018819943 0.572E-03 0.7462535169 0.0191734437 21555.5719 + 30 -154.2018174341 0.503E-03 0.7458337843 0.0191667278 21954.1558 + 31 -154.2017746354 0.488E-03 0.7453305626 0.0191629548 24282.3029 + 35 -154.2021172295 0.473E-03 0.7475525788 0.0192131883 24624.9817 + 36 -154.2021216354 0.459E-03 0.7476492076 0.0192155488 25439.5149 + 37 -154.2021567506 0.448E-03 0.7475255374 0.0192277530 25615.3951 + 38 -154.2021062437 0.439E-03 0.7472791023 0.0192192597 26734.8766 + 40 -154.2022870821 0.428E-03 0.7485767780 0.0192495639 28840.0838 + 41 -154.2021860526 0.429E-03 0.7477454360 0.0192343160 29012.5189 + 44 -154.2022289700 0.424E-03 0.7482884801 0.0192421628 29325.3110 + 50 -154.2022840556 0.403E-03 0.7498811512 0.0192323702 30208.9638 + 51 -154.2023597261 0.402E-03 0.7504928074 0.0192421324 31437.6540 + 52 -154.2023862913 0.395E-03 0.7509173290 0.0192419726 31818.6169 + 54 -154.2023533672 0.373E-03 0.7505826665 0.0192403753 32480.6629 + 58 -154.2023005558 0.356E-03 0.7499734256 0.0192400278 33800.6318 + 61 -154.2022713862 0.335E-03 0.7498991668 0.0192316339 35153.3739 + 63 -154.2022430686 0.331E-03 0.7494754370 0.0192298890 35630.4024 + 69 -154.2021865427 0.319E-03 0.7488372034 0.0192215543 35732.2239 + 73 -154.2022528191 0.308E-03 0.7491923233 0.0192382099 37184.7808 + 77 -154.2023380940 0.303E-03 0.7502073090 0.0192430154 39517.6408 + 86 -154.2023289434 0.288E-03 0.7504645033 0.0192356310 39727.2749 + 87 -154.2023468868 0.279E-03 0.7506229488 0.0192372307 39920.8859 + 89 -154.2023465317 0.274E-03 0.7506813728 0.0192367685 40518.8579 + 91 -154.2023391118 0.268E-03 0.7505437276 0.0192360145 41657.6680 + 92 -154.2023273327 0.265E-03 0.7504487555 0.0192352127 42188.0629 + 93 -154.2023282681 0.262E-03 0.7506292207 0.0192325750 43706.1408 + 98 -154.2023531259 0.250E-03 0.7508235364 0.0192363973 45325.9288 + 109 -154.2025999378 0.241E-03 0.7531471850 0.0192660039 45930.4939 + 111 -154.2026293075 0.238E-03 0.7532889747 0.0192706865 48026.0098 + 122 -154.2025786064 0.227E-03 0.7527939943 0.0192664726 48349.6799 + 124 -154.2025726560 0.224E-03 0.7527625625 0.0192650047 48978.3980 + 125 -154.2025789385 0.222E-03 0.7529145469 0.0192637125 49564.2011 + 126 -154.2025356588 0.225E-03 0.7525971421 0.0192567291 50589.6994 + 128 -154.2025344228 0.223E-03 0.7527453608 0.0192543187 50630.5319 +========== ================= =========== =============== =============== ================= + n_d = 6796858 + Using pt2-matching weight in selection + # PT2 weight 0.3882090 2.574744 + # Total weight 0.3882090 3.655438 + +.. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195726.952619 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 4745317 + +.. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195726.963199 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 4745317 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.4854957 2.059751 + # Total weight 0.4854957 2.924287 +* Correlation ratio 0.8500290233407083 + +Summary at N_det = 4806105 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.26548819 -154.09049999 +# Excit. (au) 0.00000000 0.17498819 +# Excit. (eV) 0.00000000 4.76167312 +# PT2 -0.10203346 0.00019654 -0.11200881 0.00022057 +# rPT2 -0.10031325 0.00019322 -0.10989342 0.00021641 +# +# E+PT2 -154.36752164 0.00019654 -154.20250880 0.00022057 +# E+rPT2 -154.36580144 0.00019322 -154.20039341 0.00021641 +# Excit. (au) 0.00000000 0.00027794 0.16501284 0.00029543 +# Excit. (eV) 0.00000000 0.00756324 4.49022984 0.00803906 +# ============ ============================= ============================= + + N_det = 4806105 + N_states = 2 + N_sop = 566542 + + * State 1 + < S^2 > = 2.306714528370753E-012 + E = -154.265488185390 + Variance = 0.695116744288951 + PT norm = 0.130951515162038 + PT2 = -0.102033456115443 + rPT2 = -0.100313254402855 + E+PT2 = -154.367521641505 +/- 1.965359357991637E-004 + E+rPT2 = -154.365801439793 +/- 1.932224985579096E-004 + + * State 2 + < S^2 > = 2.309036197097651E-010 + E = -154.090499992588 + Variance = 0.752552199536655 + PT norm = 0.138742368538676 + PT2 = -0.112008808973993 + rPT2 = -0.109893421617635 + E+PT2 = -154.202508801562 +/- 2.205728233205410E-004 + E+rPT2 = -154.200393414206 +/- 2.164071066605518E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.174988192801152 4.76167312185782 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.165012839942601 4.49022983858680 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.165408025586373 4.50098339188642 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.859552283226 + Vee = 148.731697618717 + Vecp = 0.000000000000000E+000 + T = 154.023794842504 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.419821938689 + Vee = 147.620370651584 + Vecp = 0.000000000000000E+000 + T = 153.870379657900 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1141 -154.38515521 + -0.1387 -154.38681078 + -0.1891 -154.38473007 + -0.2685 -154.38465324 + -0.3466 -154.38592876 + -0.4032 -154.38643096 + -0.4359 -154.38700546 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1273 -154.28228163 0.10287358 2.79933370 + -0.1630 -154.26652645 0.12028433 3.27310465 + -0.2318 -154.23766337 0.14706670 4.00189035 + -0.2918 -154.22697272 0.15768052 4.29070721 + -0.3431 -154.22111445 0.16481430 4.48482742 + -0.3892 -154.21786676 0.16856420 4.58686720 + -0.4294 -154.21638267 0.17062280 4.64288458 + =========== =================== =================== =================== + +* Number of unique beta determinants 1264004 +* Number of unique alpha determinants 1264004 + +.. >>>>> [ RES MEM : 59.213318 GB ] [ VIRT MEM : 66.598942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204907.728919 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 11581751 +* Number of threads for diagonalization 72 +* Memory(Gb) 21.12814087048173 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2646288370 0.000387 0.188E-02 -154.0895477139 0.000447 0.317E-02 + 2 -154.2734057424 0.000007 0.852E-04 -154.1039393450 0.000009 0.515E-03 + 3 -154.2735450205 0.000000 0.135E-04 -154.1044711515 0.000001 0.105E-03 + 4 -154.2735752614 0.000000 0.566E-05 -154.1047780399 0.000002 0.623E-04 + 5 -154.2735835466 0.000000 0.371E-06 -154.1049294575 0.000000 0.116E-04 + 6 -154.2735844240 0.000000 0.698E-07 -154.1049557312 0.000000 0.421E-05 + 7 -154.2735845826 0.000000 0.596E-08 -154.1049630940 0.000000 0.416E-06 + 8 -154.2735845980 0.000000 0.695E-09 -154.1049640869 0.000000 0.415E-07 + 9 -154.2735845995 0.000000 0.604E-10 -154.1049641848 0.000000 0.452E-08 + 10 -154.2735845996 -0.000000 0.960E-11 -154.1049641960 0.000000 0.646E-09 + 11 -154.2735845997 -0.000000 0.899E-12 -154.1049641974 0.000000 0.783E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 70.742516 GB ] [ VIRT MEM : 79.681934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305677.526425 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 59.007019 GB ] [ VIRT MEM : 66.392368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305679.060696 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2735845996616 +* S^2 of state 1 -0.3970973410711404E-11 +* Energy of state 2 -154.1049641974080 +* S^2 of state 2 0.2268347577970152E-09 +* Saved determinants 11581751 + Using pt2-matching weight in selection + # PT2 weight 0.4854957 2.059751 + # Total weight 0.4854957 3.110978 + +.. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305969.744083 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11417766 + +.. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305969.769031 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11417766 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2735845996616 +* PT2 Energy denominator -154.1049641974080 + +.. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305981.758663 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11088979 + +.. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305981.781844 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11088979 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13426540 +* Number of fragmented tasks 79677 +* Number of threads for PT2 29 +* Memory (Gb) 110.6940747772530 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3696286164 0.215E-02 0.6648406910 0.0157785830 13689.3599 + 4 -154.3704094680 0.160E-02 0.6749492412 0.0158277163 14065.6510 + 5 -154.3714242881 0.163E-02 0.6798189669 0.0160398456 15189.6410 + 6 -154.3709410511 0.140E-02 0.6768167787 0.0159654613 16163.5022 + 7 -154.3713286427 0.123E-02 0.6796470040 0.0160490560 17711.2427 + 8 -154.3708245598 0.118E-02 0.6758346112 0.0159737943 18764.2314 + 9 -154.3709413159 0.105E-02 0.6752976733 0.0160086351 19446.2732 + 10 -154.3706374829 0.101E-02 0.6724701071 0.0159696711 19777.1435 + 11 -154.3709232182 0.956E-03 0.6738219572 0.0160231789 21972.7550 + 13 -154.3701894188 0.976E-03 0.6680718495 0.0159200490 22784.4596 + 14 -154.3704544771 0.942E-03 0.6702924153 0.0159544193 23306.0722 + 15 -154.3706983555 0.949E-03 0.6723941583 0.0159963857 25969.2425 + 19 -154.3713016928 0.802E-03 0.6785602792 0.0160673274 26443.2148 + 20 -154.3710471249 0.802E-03 0.6763974187 0.0160326520 27864.2456 + 21 -154.3709769916 0.766E-03 0.6760462044 0.0160193484 27997.6748 + 22 -154.3707393200 0.769E-03 0.6746227002 0.0159825321 28803.6128 + 23 -154.3708554513 0.733E-03 0.6750911231 0.0160060254 29015.2491 + 24 -154.3707386102 0.711E-03 0.6743057402 0.0159846892 29637.5974 + 25 -154.3707966310 0.684E-03 0.6743559870 0.0159996909 30139.3256 + 26 -154.3706450647 0.675E-03 0.6727565102 0.0159856764 30760.1112 + 27 -154.3703982468 0.695E-03 0.6708494534 0.0159477797 32033.6259 + 28 -154.3702282700 0.691E-03 0.6696131000 0.0159204186 32466.8779 + 29 -154.3702855271 0.669E-03 0.6702261446 0.0159267803 33099.5884 + 30 -154.3703831061 0.654E-03 0.6706502208 0.0159503354 34635.2586 + 31 -154.3701704346 0.668E-03 0.6693810847 0.0159114653 34663.5977 + 32 -154.3699499299 0.683E-03 0.6678284200 0.0158728649 36568.6356 + 34 -154.3695897607 0.698E-03 0.6654460255 0.0158094130 36946.2559 + 35 -154.3698089425 0.713E-03 0.6671330711 0.0158413318 38043.5134 + 36 -154.3697782015 0.693E-03 0.6668969084 0.0158328201 38985.6775 + 39 -154.3698529655 0.621E-03 0.6671283412 0.0158577829 40043.3460 + 40 -154.3698271983 0.606E-03 0.6667076205 0.0158569484 40451.3327 + 41 -154.3698018449 0.591E-03 0.6664062097 0.0158540125 40882.9434 + 42 -154.3697654863 0.578E-03 0.6660794835 0.0158494032 41500.5075 + 43 -154.3696486238 0.577E-03 0.6650608579 0.0158339023 42254.3355 + 44 -154.3696792459 0.564E-03 0.6650490421 0.0158409774 42675.5959 + 45 -154.3697111415 0.552E-03 0.6655511229 0.0158414838 43200.1147 + 46 -154.3696430205 0.544E-03 0.6653983657 0.0158236868 43448.1801 + 47 -154.3695043333 0.510E-03 0.6644777294 0.0157986677 44243.5669 + 48 -154.3694974466 0.499E-03 0.6645346080 0.0157967496 44531.6945 + 49 -154.3696740918 0.520E-03 0.6660383025 0.0158216195 46516.3131 + 50 -154.3696499735 0.510E-03 0.6659606953 0.0158149505 47053.0351 + 52 -154.3694579906 0.510E-03 0.6649560472 0.0157776590 47371.8046 + 53 -154.3694820744 0.501E-03 0.6651549596 0.0157821146 47388.0790 + 54 -154.3695399708 0.495E-03 0.6655566638 0.0157927171 47742.1702 + 55 -154.3696418995 0.497E-03 0.6663310682 0.0158078497 48738.6096 + 57 -154.3696643640 0.480E-03 0.6662948678 0.0158154197 49369.3104 + 58 -154.3698459596 0.478E-03 0.6677226393 0.0158449035 49492.3941 + 59 -154.3698821940 0.471E-03 0.6680223742 0.0158498809 49531.2111 + 60 -154.3698486890 0.464E-03 0.6677696324 0.0158444573 51218.5461 + 61 -154.3698434107 0.457E-03 0.6677371194 0.0158429960 51559.9192 + 63 -154.3698057141 0.443E-03 0.6674502770 0.0158345532 51646.7124 + 64 -154.3696868851 0.452E-03 0.6663984201 0.0158184836 51759.7680 + 65 -154.3697046366 0.446E-03 0.6665584627 0.0158187833 52362.2922 + 67 -154.3697234861 0.432E-03 0.6667697395 0.0158212118 52860.0218 + 68 -154.3697478650 0.427E-03 0.6667504909 0.0158288241 53502.8679 + 69 -154.3697262148 0.421E-03 0.6665517225 0.0158267195 54209.7512 + 70 -154.3696868703 0.417E-03 0.6663042524 0.0158195374 55564.2304 + 74 -154.3696478950 0.385E-03 0.6662383464 0.0158106572 55835.9842 + 75 -154.3696390602 0.380E-03 0.6661954988 0.0158089428 57337.0448 + 77 -154.3696889865 0.372E-03 0.6666043589 0.0158151433 57834.2456 + 78 -154.3697483415 0.372E-03 0.6669001063 0.0158286786 58423.6329 + 81 -154.3696439482 0.364E-03 0.6657265352 0.0158192778 59160.8398 + 82 -154.3696348775 0.360E-03 0.6655146857 0.0158203693 59185.0091 + 83 -154.3696603766 0.357E-03 0.6657539901 0.0158222790 59248.6868 + 84 -154.3696332352 0.353E-03 0.6654129812 0.0158193089 59987.8544 + 85 -154.3697137858 0.358E-03 0.6658836063 0.0158320490 60930.4653 + 86 -154.3697178972 0.354E-03 0.6657450407 0.0158352618 62449.3546 + 89 -154.3696769433 0.355E-03 0.6653079525 0.0158305817 62871.3315 + 91 -154.3697278185 0.351E-03 0.6658367822 0.0158366316 62920.2083 + 92 -154.3696957969 0.349E-03 0.6655707327 0.0158317807 64218.5243 + 95 -154.3696756515 0.341E-03 0.6655444573 0.0158262018 64463.0731 + 96 -154.3696719573 0.337E-03 0.6654425055 0.0158273794 64989.7597 + 97 -154.3696226009 0.337E-03 0.6649308421 0.0158228662 66358.1261 + 100 -154.3696043606 0.329E-03 0.6647352241 0.0158207637 66696.6251 + 103 -154.3696279692 0.323E-03 0.6650884682 0.0158206413 67668.0358 + 104 -154.3696109370 0.320E-03 0.6649814474 0.0158173625 68484.9139 + 107 -154.3697510963 0.297E-03 0.6659352721 0.0158413842 69634.7168 + 111 -154.3698690522 0.293E-03 0.6669267808 0.0158574356 70322.3496 + 113 -154.3698946375 0.289E-03 0.6670048801 0.0158620163 72167.3906 + 114 -154.3698893221 0.286E-03 0.6669331584 0.0158613649 74228.2040 + 123 -154.3698629096 0.274E-03 0.6667180045 0.0158588023 74557.8233 + 124 -154.3698712215 0.272E-03 0.6668351901 0.0158588994 75370.4002 + 125 -154.3698860838 0.270E-03 0.6669247598 0.0158606579 75512.6918 + 126 -154.3698748032 0.268E-03 0.6668511276 0.0158586033 76640.6768 + 129 -154.3698289883 0.246E-03 0.6665770215 0.0158510884 77156.5369 + 131 -154.3698770465 0.245E-03 0.6670734792 0.0158569278 78526.8636 + 135 -154.3698355476 0.242E-03 0.6668694233 0.0158489239 78856.9785 + 136 -154.3698068560 0.242E-03 0.6666123675 0.0158451570 80038.9873 + 137 -154.3698181912 0.240E-03 0.6667024567 0.0158470726 80733.2991 + 138 -154.3698321555 0.239E-03 0.6667084422 0.0158507694 82002.7246 + 139 -154.3698521521 0.238E-03 0.6667807625 0.0158559682 82672.7562 + 141 -154.3698764966 0.235E-03 0.6669189144 0.0158604975 83020.7708 + 146 -154.3698959784 0.235E-03 0.6670710602 0.0158628029 83864.2270 + 147 -154.3699035210 0.230E-03 0.6669817754 0.0158682491 83915.7229 + 148 -154.3699101165 0.229E-03 0.6670553580 0.0158685064 85045.5056 + 151 -154.3699597378 0.228E-03 0.6676790879 0.0158706700 85199.2296 + 152 -154.3699499783 0.226E-03 0.6676200978 0.0158688604 85795.4379 + 153 -154.3699460124 0.225E-03 0.6675480642 0.0158695898 86366.8414 + 154 -154.3699393125 0.223E-03 0.6674207645 0.0158700389 86930.4482 + 155 -154.3699563867 0.223E-03 0.6676319692 0.0158716526 87925.7779 + 156 -154.3699608876 0.221E-03 0.6676488813 0.0158722359 89252.4961 + 159 -154.3699514577 0.218E-03 0.6673547541 0.0158738639 89385.1236 + 161 -154.3699355123 0.215E-03 0.6671050908 0.0158731034 89738.2519 + 162 -154.3699170022 0.215E-03 0.6669096317 0.0158727947 90735.2109 + 165 -154.3698595650 0.201E-03 0.6663923120 0.0158666570 91214.3482 + 167 -154.3698313208 0.200E-03 0.6661737696 0.0158624837 91286.9441 + 168 -154.3698037141 0.200E-03 0.6659575640 0.0158582621 91471.6688 + 169 -154.3697881195 0.200E-03 0.6657533484 0.0158570752 92248.4395 + 170 -154.3697707758 0.199E-03 0.6656627585 0.0158547870 92720.5043 + 171 -154.3697593825 0.199E-03 0.6655725518 0.0158530296 93350.7392 + 172 -154.3697638900 0.197E-03 0.6655475439 0.0158544641 93875.4033 + 174 -154.3697436970 0.196E-03 0.6654465869 0.0158496096 94101.3277 + 175 -154.3697135216 0.197E-03 0.6651517435 0.0158462080 95189.4781 + 179 -154.3697184587 0.198E-03 0.6652931929 0.0158451705 95465.8970 + 181 -154.3697131061 0.197E-03 0.6651616632 0.0158459114 96408.8221 + 182 -154.3697064863 0.196E-03 0.6650497939 0.0158454509 97589.5662 + 187 -154.3697364178 0.194E-03 0.6652187021 0.0158511246 98125.3666 + 188 -154.3697314309 0.193E-03 0.6651405538 0.0158510566 99173.9811 + 190 -154.3697498251 0.191E-03 0.6652364588 0.0158541208 99996.4203 + 191 -154.3697666840 0.191E-03 0.6654481838 0.0158547944 ********** + 192 -154.3697687940 0.190E-03 0.6654619039 0.0158552620 ********** + 194 -154.3697630338 0.188E-03 0.6654119944 0.0158544058 ********** +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407936.127124 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11388516 + +.. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 407936.151645 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11388516 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14937299 +* Number of fragmented tasks 158201 +* Number of threads for PT2 28 +* Memory (Gb) 106.9107487474382 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2083218766 0.189E-02 0.7248570013 0.0169524597 18338.7254 + 4 -154.2094462897 0.183E-02 0.7253272406 0.0172918602 20429.2588 + 5 -154.2083935546 0.178E-02 0.7168793533 0.0171342166 22487.7161 + 6 -154.2082915258 0.144E-02 0.7168913369 0.0170992025 23806.5211 + 7 -154.2083009769 0.121E-02 0.7154348685 0.0171448278 26839.2030 + 8 -154.2084882377 0.106E-02 0.7146833052 0.0172198497 27520.8585 + 9 -154.2084215632 0.908E-03 0.7143256670 0.0171968838 28906.6867 + 10 -154.2083692920 0.811E-03 0.7136517626 0.0171954942 30002.7364 + 11 -154.2081694625 0.760E-03 0.7111257742 0.0171991609 30992.1474 + 12 -154.2082845080 0.702E-03 0.7110037688 0.0172369987 32395.9374 + 13 -154.2083094620 0.642E-03 0.7121833414 0.0172304935 33716.7877 + 14 -154.2083576809 0.596E-03 0.7119038960 0.0172423059 35774.5391 + 15 -154.2081013028 0.591E-03 0.7111767479 0.0171787316 37617.4016 + 17 -154.2081265917 0.546E-03 0.7109804326 0.0171860339 39370.1167 + 18 -154.2081401001 0.514E-03 0.7114108490 0.0171774603 40806.0476 + 19 -154.2081411693 0.484E-03 0.7122007791 0.0171674858 42045.5621 + 20 -154.2081669629 0.460E-03 0.7128954654 0.0171630643 43960.5216 + 21 -154.2081652957 0.437E-03 0.7129998991 0.0171575694 43975.3664 + 22 -154.2080392657 0.436E-03 0.7125548070 0.0171250183 44721.5529 + 23 -154.2079252493 0.432E-03 0.7115971789 0.0171088242 46048.0695 + 24 -154.2080229230 0.425E-03 0.7128954081 0.0171172292 47685.0537 + 25 -154.2079035128 0.401E-03 0.7129566198 0.0170802901 49793.1654 + 27 -154.2078367188 0.375E-03 0.7119774975 0.0170783698 51561.6306 + 29 -154.2080246653 0.377E-03 0.7133998582 0.0171035947 53977.0743 + 30 -154.2082090968 0.409E-03 0.7150791083 0.0171230732 54764.4663 + 31 -154.2082133963 0.396E-03 0.7149244172 0.0171304089 55537.5362 + 32 -154.2082191212 0.383E-03 0.7145960665 0.0171380441 56916.4165 + 33 -154.2083128002 0.383E-03 0.7160124481 0.0171391740 58360.5722 + 34 -154.2083184073 0.372E-03 0.7160748475 0.0171373029 58653.4864 + 35 -154.2083013545 0.361E-03 0.7155233401 0.0171435266 59729.3892 + 36 -154.2084444091 0.379E-03 0.7165338804 0.0171672474 61235.0879 + 38 -154.2083526788 0.365E-03 0.7162505055 0.0171475216 62853.7655 + 40 -154.2085626351 0.401E-03 0.7174887881 0.0171811845 63552.0446 + 41 -154.2084697459 0.402E-03 0.7168278670 0.0171673816 64990.9287 + 42 -154.2083915839 0.400E-03 0.7162098220 0.0171559428 66208.2431 + 43 -154.2084219772 0.392E-03 0.7165427741 0.0171593578 68057.2731 + 45 -154.2084297260 0.374E-03 0.7164348827 0.0171709239 68952.6685 + 46 -154.2083550405 0.374E-03 0.7157452965 0.0171641761 69165.8156 + 47 -154.2082595714 0.378E-03 0.7151303848 0.0171470233 70384.4864 + 48 -154.2083004062 0.372E-03 0.7155510237 0.0171488434 71461.4639 + 49 -154.2082819977 0.365E-03 0.7152680616 0.0171511825 72588.2013 + 50 -154.2083036667 0.358E-03 0.7153427496 0.0171564815 73022.1458 + 51 -154.2083191783 0.352E-03 0.7151130624 0.0171646549 73659.1655 + 52 -154.2082362058 0.355E-03 0.7145782088 0.0171508323 74758.8923 + 53 -154.2083340596 0.361E-03 0.7157220751 0.0171628649 75931.1309 + 54 -154.2083043855 0.360E-03 0.7154663988 0.0171573998 76014.0606 + 55 -154.2082827410 0.354E-03 0.7155498444 0.0171519981 77114.5014 + 56 -154.2083788377 0.361E-03 0.7166436061 0.0171624749 77123.8841 + 57 -154.2084507556 0.362E-03 0.7173586211 0.0171702773 77410.5966 + 58 -154.2085647487 0.373E-03 0.7182852804 0.0171849652 78721.1705 + 59 -154.2085734389 0.367E-03 0.7182811035 0.0171886480 79175.1390 + 60 -154.2086502231 0.369E-03 0.7187512775 0.0172001822 79740.1304 + 61 -154.2087136085 0.368E-03 0.7193288813 0.0172091731 80548.1650 + 62 -154.2086682478 0.365E-03 0.7188851694 0.0172034994 81891.6536 + 63 -154.2087106597 0.353E-03 0.7189622596 0.0172145891 82450.3041 + 64 -154.2087076638 0.347E-03 0.7189946510 0.0172123793 82548.8811 + 65 -154.2086894409 0.343E-03 0.7187823471 0.0172122778 83529.7616 + 67 -154.2086595009 0.337E-03 0.7184931787 0.0172085900 83758.4008 + 68 -154.2086440693 0.332E-03 0.7183153103 0.0172067593 84641.6765 + 69 -154.2085972874 0.331E-03 0.7178694498 0.0172021160 85735.3537 + 71 -154.2085737344 0.324E-03 0.7179078509 0.0171933201 87277.8072 + 73 -154.2085397118 0.316E-03 0.7176045857 0.0171880705 87721.1067 + 74 -154.2084631603 0.321E-03 0.7169979025 0.0171778800 90120.8065 + 76 -154.2085228439 0.316E-03 0.7173567026 0.0171871254 90223.4873 + 77 -154.2085251885 0.312E-03 0.7171725448 0.0171909244 92834.4146 + 79 -154.2085759442 0.309E-03 0.7175490118 0.0171940724 93038.0515 + 80 -154.2086404702 0.312E-03 0.7180772776 0.0172037670 95145.7768 + 81 -154.2086581962 0.308E-03 0.7182832734 0.0172070473 95413.2042 + 82 -154.2086789925 0.305E-03 0.7182398334 0.0172132427 96790.8794 + 84 -154.2087444255 0.306E-03 0.7182530946 0.0172311959 96930.7239 + 85 -154.2087466007 0.302E-03 0.7183082071 0.0172306310 97436.2614 + 86 -154.2087762240 0.300E-03 0.7184538161 0.0172356665 98161.2637 + 87 -154.2087918345 0.297E-03 0.7186106867 0.0172374836 ********** + 91 -154.2087449228 0.296E-03 0.7183399935 0.0172296055 ********** + 92 -154.2087103579 0.295E-03 0.7180876422 0.0172247487 ********** + 93 -154.2087584346 0.296E-03 0.7184793760 0.0172303193 ********** + 94 -154.2087311050 0.294E-03 0.7182756036 0.0172272234 ********** + 95 -154.2087447067 0.291E-03 0.7185725117 0.0172255023 ********** + 97 -154.2086768933 0.292E-03 0.7179563321 0.0172180212 ********** + 99 -154.2086604554 0.289E-03 0.7177841941 0.0172170398 ********** + 100 -154.2086296430 0.288E-03 0.7175804114 0.0172119372 ********** + 101 -154.2086636496 0.287E-03 0.7178497874 0.0172165980 ********** + 103 -154.2086214582 0.283E-03 0.7174409025 0.0172134118 ********** + 104 -154.2085833243 0.283E-03 0.7171015749 0.0172077719 ********** + 105 -154.2085783127 0.280E-03 0.7170087962 0.0172092871 ********** + 107 -154.2085825532 0.275E-03 0.7169261463 0.0172121791 ********** + 108 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0.7167631461 0.0172066838 ********** + 126 -154.2085135305 0.262E-03 0.7163074912 0.0172027666 ********** + 127 -154.2085226062 0.260E-03 0.7162688117 0.0172058037 ********** + 128 -154.2085311949 0.259E-03 0.7162633433 0.0172084448 ********** + 129 -154.2085308565 0.256E-03 0.7161942755 0.0172089692 ********** + 130 -154.2085278647 0.255E-03 0.7161206980 0.0172091675 ********** + 131 -154.2084952077 0.255E-03 0.7159287162 0.0172030700 ********** + 132 -154.2085428478 0.257E-03 0.7162767833 0.0172104913 ********** + 133 -154.2085402819 0.255E-03 0.7162062639 0.0172111950 ********** + 134 -154.2085207173 0.254E-03 0.7160251764 0.0172090023 ********** + 135 -154.2084905629 0.254E-03 0.7158419811 0.0172037487 ********** + 136 -154.2084428325 0.250E-03 0.7154439097 0.0171985582 ********** + 137 -154.2084483777 0.248E-03 0.7153945731 0.0172007678 ********** + 138 -154.2084578360 0.247E-03 0.7154518378 0.0172020758 ********** + 140 -154.2084506172 0.243E-03 0.7154410766 0.0171995145 ********** + 141 -154.2084952595 0.246E-03 0.7158305110 0.0172068845 ********** + 143 -154.2084621293 0.243E-03 0.7155074450 0.0172041927 ********** + 145 -154.2084637532 0.240E-03 0.7157153463 0.0172013131 ********** + 146 -154.2084881357 0.240E-03 0.7160222564 0.0172020134 ********** + 147 -154.2084856687 0.238E-03 0.7160715150 0.0172008897 ********** + 148 -154.2085163867 0.239E-03 0.7162899079 0.0172050942 ********** + 149 -154.2084944733 0.238E-03 0.7161838389 0.0172009161 ********** + 150 -154.2084938361 0.236E-03 0.7163102130 0.0171981218 ********** + 151 -154.2084928740 0.235E-03 0.7162412394 0.0171988337 ********** + 152 -154.2084572458 0.236E-03 0.7159994304 0.0171933236 ********** + 153 -154.2084436129 0.235E-03 0.7158623608 0.0171922451 ********** + 154 -154.2084247234 0.230E-03 0.7158297468 0.0171883460 ********** + 155 -154.2084361261 0.229E-03 0.7159314010 0.0171897341 ********** + 156 -154.2084723992 0.230E-03 0.7163242901 0.0171927085 ********** + 157 -154.2084973204 0.230E-03 0.7164357100 0.0171976061 ********** + 158 -154.2085026653 0.229E-03 0.7164465698 0.0171985420 ********** + 159 -154.2085091445 0.227E-03 0.7165598682 0.0171977887 ********** + 160 -154.2085168506 0.226E-03 0.7165937561 0.0171987569 ********** + 162 -154.2084986540 0.224E-03 0.7165853461 0.0171934847 ********** + 163 -154.2084849462 0.223E-03 0.7164688996 0.0171919819 ********** + 166 -154.2084655033 0.220E-03 0.7163965303 0.0171872087 ********** + 167 -154.2084587213 0.219E-03 0.7163664881 0.0171854227 ********** + 169 -154.2084740827 0.217E-03 0.7164087564 0.0171881836 ********** + 170 -154.2084796577 0.216E-03 0.7164384378 0.0171893663 ********** + 171 -154.2084770780 0.214E-03 0.7164777691 0.0171878181 ********** + 172 -154.2084910339 0.213E-03 0.7165326123 0.0171913984 ********** + 173 -154.2084891214 0.212E-03 0.7164902905 0.0171915378 ********** + 175 -154.2085013624 0.208E-03 0.7164910644 0.0171952822 ********** + 176 -154.2084939510 0.207E-03 0.7163266339 0.0171962210 ********** + 177 -154.2085014771 0.206E-03 0.7163112179 0.0171984176 ********** + 179 -154.2084999593 0.204E-03 0.7163510874 0.0171966060 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.4854957 2.059751 + # Total weight 0.4854957 3.110978 + +.. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562638.330754 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11417766 + +.. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562638.355556 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11417766 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.5794879 1.725662 + # Total weight 0.5794879 2.606381 + +Summary at N_det = 11581751 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27358460 -154.10496420 +# Excit. (au) 0.00000000 0.16862040 +# Excit. (eV) 0.00000000 4.58839665 +# PT2 -0.09617843 0.00018835 -0.10353576 0.00020372 +# rPT2 -0.09467738 0.00018541 -0.10178540 0.00020027 +# +# E+PT2 -154.36976303 0.00018835 -154.20849996 0.00020372 +# E+rPT2 -154.36826198 0.00018541 -154.20674960 0.00020027 +# Excit. (au) 0.00000000 0.00026636 0.16126307 0.00027744 +# Excit. (eV) 0.00000000 0.00724806 4.38819349 0.00754962 +# ============ ============================= ============================= + + N_det = 11581751 + N_states = 2 + N_sop = 1043975 + + * State 1 + < S^2 > = -3.970973410711404E-012 + E = -154.273584599662 + Variance = 0.665411994359927 + PT norm = 0.125914279652671 + PT2 = -9.617843418645053E-002 + rPT2 = -9.467738057283158E-002 + E+PT2 = -154.369763033848 +/- 1.883456761293246E-004 + E+rPT2 = -154.368261980234 +/- 1.854061714456099E-004 + + * State 2 + < S^2 > = 2.268347577970152E-010 + E = -154.104964197408 + Variance = 0.716351087371614 + PT norm = 0.131135830240819 + PT2 = -0.103535761861142 + rPT2 = -0.101785398469857 + E+PT2 = -154.208499959269 +/- 2.037172202105907E-004 + E+rPT2 = -154.206749595878 +/- 2.002732008879788E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.168620402253623 4.58839664754024 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.161263074578931 4.38819348596413 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.161512384356598 4.39497755321078 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.882735863348 + Vee = 148.730807284824 + Vecp = 0.000000000000000E+000 + T = 154.039772342246 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.698015615164 + Vee = 147.814991000406 + Vecp = 0.000000000000000E+000 + T = 153.939488780735 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1003 -154.40959675 + -0.1141 -154.39154455 + -0.1387 -154.38912222 + -0.1891 -154.38613650 + -0.2685 -154.38550918 + -0.3466 -154.38640636 + -0.4032 -154.38677330 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1099 -154.28654297 0.12305378 3.34846524 + -0.1273 -154.28356060 0.10798395 2.93839396 + -0.1630 -154.27026950 0.11885272 3.23414859 + -0.2318 -154.24421355 0.14192295 3.86192179 + -0.2918 -154.23351690 0.15199228 4.13592232 + -0.3431 -154.22754319 0.15886318 4.32288891 + -0.3892 -154.22406945 0.16270384 4.42739881 + =========== =================== =================== =================== + +Wall time: 156:20:12 + diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.natorb.out new file mode 100644 index 0000000..d184d99 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.natorb.out @@ -0,0 +1,462 @@ +Date: 25/02/2021 15:49:16 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.8:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023455 s ] [ CPU TIME: 0.031139 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031995 s ] [ CPU TIME: 0.031612 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046689 s ] [ CPU TIME: 0.032358 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057784 s ] [ CPU TIME: 0.033441 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155389 s ] [ CPU TIME: 1.713795 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183829 s ] [ CPU TIME: 3.526620 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 11581751 +* Dimension of the psi arrays 11581751 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1264004 +* Number of unique alpha determinants 1264004 + Read psi_coef 11581751 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.897938 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.596233 s ] [ CPU TIME: 14144.443510 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 129 130 131 132 + 133 134 135 136 137 138 + 139 140 141 142 143 144 + 145 146 147 148 149 150 + 151 152 153 154 155 156 + 157 158 159 160 161 162 + 163 164 165 166 167 168 + 169 170 171 172 173 174 + 175 176 177 178 179 180 + 181 182 183 184 185 186 + 187 188 189 190 191 192 + 193 194 195 196 197 198 + 199 200 201 202 203 204 + 205 206 207 208 209 210 + 211 212 213 214 215 216 + 217 218 219 220 221 222 + 223 224 225 226 227 228 + 229 230 231 232 233 234 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + 265 266 267 268 269 270 + 271 272 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27.9999367014 + 265 0.0000073788 27.9999440802 + 266 0.0000073464 27.9999514266 + 267 0.0000073389 27.9999587655 + 268 0.0000068842 27.9999656497 + 269 0.0000065181 27.9999721678 + 270 0.0000062882 27.9999784560 + 271 0.0000056632 27.9999841192 + 272 0.0000056460 27.9999897652 + 273 0.0000032188 27.9999929840 + 274 0.0000025443 27.9999955283 + 275 0.0000023146 27.9999978428 + 276 0.0000021572 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.680572 s ] [ CPU TIME: 14150.390432 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.681466 s ] [ CPU TIME: 14150.454255 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:06:58 + diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.nofci.out new file mode 100644 index 0000000..80adfb0 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.nofci.out @@ -0,0 +1,5031 @@ +Date: 25/02/2021 15:56:15 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.8:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000887 s ] [ CPU TIME: 0.144504 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002689 s ] [ CPU TIME: 0.244109 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223908 s ] [ CPU TIME: 12.829131 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263848 s ] [ CPU TIME: 12.829956 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034508 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.306670 s ] [ CPU TIME: 15.704394 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310361 s ] [ CPU TIME: 15.941763 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034595 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317392 s ] [ CPU TIME: 16.294444 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.323632 s ] [ CPU TIME: 16.595254 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.328275 s ] [ CPU TIME: 16.900854 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329443 s ] [ CPU TIME: 16.980678 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036457 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.485999 s ] [ CPU TIME: 26.192422 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.489130 s ] [ CPU TIME: 26.394054 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.494626 s ] [ CPU TIME: 26.749280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.496972 s ] [ CPU TIME: 26.901044 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8020.21810800000 s + wall time : 127.662062883377 s ( x 62.8238172473109 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645206 GB ] [ VIRT MEM : 13.293484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.159376 s ] [ CPU TIME: 8040.026415 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 10.31250 % in 114.805963039398 s 11129.6812667847 MB + 10.62500 % in 168.185486078262 s 11184.8842658997 MB + 59.06250 % in 255.422142028809 s 11121.1991920471 MB + 84.06250 % in 301.234939098358 s 11102.5180664062 MB + 98.12500 % in 360.603337049484 s 10837.4994888306 MB + Molecular integrals provided: + Size of MO map 10820.7514419556 MB + Number of MO integrals: 560248075 + cpu time : 24312.1808690000 s + wall time : 369.820280075073 s ( x 65.7405290593167 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.814695 s ] [ CPU TIME: 32349.543835 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.816026 s ] [ CPU TIME: 32349.633251 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.822406 s ] [ CPU TIME: 32350.061759 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.822980 s ] [ CPU TIME: 32350.100812 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538811 GB ] [ VIRT MEM : 28.223835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.854595 s ] [ CPU TIME: 32352.220648 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.897885 s ] [ CPU TIME: 32355.130830 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.898496 s ] [ CPU TIME: 32355.173455 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.231445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.899603 s ] [ CPU TIME: 32355.250731 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.907367 s ] [ CPU TIME: 32355.774137 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.907971 s ] [ CPU TIME: 32355.818381 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.916667 s ] [ CPU TIME: 32356.425906 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.917276 s ] [ CPU TIME: 32356.469221 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.420871 s ] [ CPU TIME: 32439.934679 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.434019 s ] [ CPU TIME: 32439.935471 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.465897 s ] [ CPU TIME: 32442.029247 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.466536 s ] [ CPU TIME: 32442.073488 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.480734 s ] [ CPU TIME: 32443.059133 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.502032 s ] [ CPU TIME: 32444.525519 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.596513 s ] [ CPU TIME: 32451.150782 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.597151 s ] [ CPU TIME: 32451.196838 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.597794 s ] [ CPU TIME: 32451.241685 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.598528 s ] [ CPU TIME: 32451.293184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.598802 s ] [ CPU TIME: 32451.313117 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.599505 s ] [ CPU TIME: 32451.362005 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.611413 s ] [ CPU TIME: 32452.199059 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.612118 s ] [ CPU TIME: 32452.249242 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.612773 s ] [ CPU TIME: 32452.295219 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.613698 s ] [ CPU TIME: 32452.360036 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.616035 s ] [ CPU TIME: 32452.523795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.616804 s ] [ CPU TIME: 32452.573742 s ] <<<<< .. + +* Energy of state 1 -153.6925567974911 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.682868 s ] [ CPU TIME: 32457.189493 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.683739 s ] [ CPU TIME: 32457.250983 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685081 s ] [ CPU TIME: 32457.345774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685439 s ] [ CPU TIME: 32457.371211 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685717 s ] [ CPU TIME: 32457.391283 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6925567974911 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.806236 GB ] [ VIRT MEM : 30.605892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.732445 s ] [ CPU TIME: 32460.005806 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 23.808861 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.518093 s ] [ CPU TIME: 32490.002571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.809307 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.525711 s ] [ CPU TIME: 32490.526051 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.566789 s ] [ CPU TIME: 32493.341339 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.7199613100994867E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69255680 98.83857164 +# Excit. (au) 0.00000000 252.53112843 +# Excit. (eV) 0.00000000 6871.72470010 +# PT2 -0.92508341 0.00000000 0.00000000 0.00000000 +# rPT2 -0.60997485 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.61764021 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.30253164 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.45621185 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6896.89751179 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.692556797491 + Variance = 2.48884127217129 + PT norm = 0.718743850955894 + PT2 = -0.925083413700598 + rPT2 = -0.609974846572959 + E+PT2 = -154.617640211192 +/- 0.000000000000000E+000 + E+rPT2 = -154.302531644064 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.531128434107 6871.72470009757 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.456211847807 6896.89751179408 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.141103280680 6888.32296758889 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.568245 s ] [ CPU TIME: 32493.442900 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.190528099455 + Vee = 149.878560239527 + Vecp = 0.000000000000000E+000 + T = 153.780839425821 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.654678 s ] [ CPU TIME: 32499.393981 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.657673 s ] [ CPU TIME: 32499.590062 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.662935 s ] [ CPU TIME: 32499.945785 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.969673 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.865650 s ] [ CPU TIME: 32514.105452 s ] <<<<< .. + +* Energy of state 1 -153.7385105187638 +* S^2 of state 1 -0.9912457108060913E-18 +* Energy of state 2 -153.5504017173390 +* S^2 of state 2 -0.2558522555435676E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2596816 + +.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.926536 s ] [ CPU TIME: 32518.380861 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.926861 s ] [ CPU TIME: 32518.404393 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7385105187638 +* PT2 Energy denominator -153.5504017173390 + +.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.938121 s ] [ CPU TIME: 32519.201083 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.938407 s ] [ CPU TIME: 32519.221658 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8198325868695974E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4859506463 0.873E-01 2.3417383816 0.3001256190 6.2865 + 8 -154.5494603366 0.00 2.3990170830 0.3476198679 6.2867 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.259421 s ] [ CPU TIME: 32588.938772 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.259626 s ] [ CPU TIME: 32588.940231 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8198325868695974E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3661451594 0.992E-01 2.3707235901 0.4021015325 6.4559 + 8 -154.4439475141 0.00 2.4300627945 0.4780916572 6.4560 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2596816 + +.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.770693 s ] [ CPU TIME: 32659.646510 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.770979 s ] [ CPU TIME: 32659.666461 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2620710 +* Correlation ratio 0.6465067206101270E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73851052 -153.55040172 +# Excit. (au) 0.00000000 0.18810880 +# Excit. (eV) 0.00000000 5.11870321 +# PT2 -0.81094982 0.00000000 -0.89354580 0.00000000 +# rPT2 -0.60176452 0.00000000 -0.60452665 0.00000000 +# +# E+PT2 -154.54946034 0.00000000 -154.44394751 0.00000000 +# E+rPT2 -154.34027503 0.00000000 -154.15492837 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10551282 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.87115126 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = -9.912457108060913E-019 + E = -153.738510518764 + Variance = 2.39901708303218 + PT norm = 0.589592967995055 + PT2 = -0.810949817809979 + rPT2 = -0.601764516182251 + E+PT2 = -154.549460336574 +/- 0.000000000000000E+000 + E+rPT2 = -154.340275034946 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.558522555435676E-018 + E = -153.550401717339 + Variance = 2.43006279454422 + PT norm = 0.691441723651340 + PT2 = -0.893545796768234 + rPT2 = -0.604526649218304 + E+PT2 = -154.443947514107 +/- 0.000000000000000E+000 + E+rPT2 = -154.154928366557 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.188108801424789 5.11870320729099 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.105512822466535 2.87115126288079 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.185346668388718 5.04354170967038 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.075909116217 + Vee = 149.695918372441 + Vecp = 0.000000000000000E+000 + T = 153.802908588397 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.720625040982 + Vee = 148.718429227658 + Vecp = 0.000000000000000E+000 + T = 153.613222459369 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6100 -157.10662331 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 255.94519495 6964.62621826 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.994389 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.875811 s ] [ CPU TIME: 32666.560398 s ] <<<<< .. + +* Energy of state 1 -153.7653767214966 +* S^2 of state 1 0.2069502790972274E-17 +* Energy of state 2 -153.5851686105737 +* S^2 of state 2 0.2242171355456915E-17 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2800434 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.946640 s ] [ CPU TIME: 32671.338671 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.946938 s ] [ CPU TIME: 32671.359672 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7653767214966 +* PT2 Energy denominator -153.5851686105737 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.951970 s ] [ CPU TIME: 32671.702830 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.952257 s ] [ CPU TIME: 32671.723121 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4441796905 0.102 2.2896688845 0.2522029173 6.8504 + 18 -154.5243323149 0.00 2.3357825289 0.3065838100 6.8507 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 553.828288 s ] [ CPU TIME: 32805.414842 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 553.828501 s ] [ CPU TIME: 32805.416109 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3050248800 0.112 2.3199628301 0.2952284803 6.4947 + 18 -154.3788764130 0.00 2.3524926534 0.3502210777 6.5774 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2800434 + +.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.444941 s ] [ CPU TIME: 32938.198816 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.445219 s ] [ CPU TIME: 32938.217967 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5735992 +* Correlation ratio 0.1054313528349173 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76537672 -153.58516861 +# Excit. (au) 0.00000000 0.18020811 +# Excit. (eV) 0.00000000 4.90371438 +# PT2 -0.75895559 0.00000000 -0.79370780 0.00000000 +# rPT2 -0.58087020 0.00000000 -0.58783544 0.00000000 +# +# E+PT2 -154.52433231 0.00000000 -154.37887641 0.00000000 +# E+rPT2 -154.34624692 0.00000000 -154.17300405 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14545590 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.95805824 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 9 + + * State 1 + < S^2 > = 2.069502790972274E-018 + E = -153.765376721497 + Variance = 2.33578252891925 + PT norm = 0.553700108330163 + PT2 = -0.758955593402874 + rPT2 = -0.580870195707768 + E+PT2 = -154.524332314900 +/- 0.000000000000000E+000 + E+rPT2 = -154.346246917204 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.242171355456915E-018 + E = -153.585168610574 + Variance = 2.35249265338310 + PT norm = 0.591794793605465 + PT2 = -0.793707802385649 + rPT2 = -0.587835440782052 + E+PT2 = -154.378876412959 +/- 0.000000000000000E+000 + E+rPT2 = -154.173004051356 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.180208110922933 4.90371438430477 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.145455901940158 3.95805824151285 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.173242865848664 4.71418033788491 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.154638159937 + Vee = 149.693145958774 + Vecp = 0.000000000000000E+000 + T = 153.857543843051 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.671017660039 + Vee = 148.580526607420 + Vecp = 0.000000000000000E+000 + T = 153.666750805430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6018 -154.51226756 + -0.6100 -155.08463388 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6045 -154.80959835 -0.29733080 -8.09078621 + 0.0000 98.73922212 253.82385600 6906.90162273 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.011990 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.517439 s ] [ CPU TIME: 32942.934141 s ] <<<<< .. + +* Energy of state 1 -153.7846384815610 +* S^2 of state 1 -0.2181359746447208E-18 +* Energy of state 2 -153.5898118073389 +* S^2 of state 2 -0.3282225448131297E-17 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5717093 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.629574 s ] [ CPU TIME: 32950.738588 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.629857 s ] [ CPU TIME: 32950.759391 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7846384815610 +* PT2 Energy denominator -153.5898118073389 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.634963 s ] [ CPU TIME: 32951.120203 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.635241 s ] [ CPU TIME: 32951.140468 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8273092210292816E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4184674890 0.109 2.1667994168 0.2269074516 9.3645 + 39 -154.5052366563 0.00 2.2910454772 0.2760286658 9.3651 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.049415 s ] [ CPU TIME: 33254.442759 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.049703 s ] [ CPU TIME: 33254.460916 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8273092210292816E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3139505022 0.106 2.3228350548 0.2960608322 8.9843 + 39 -154.3779490461 0.00 2.3569921547 0.3415726658 8.9849 +========== ================= =========== =============== =============== ================= + n_d = 56 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5717093 + +.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.061166 s ] [ CPU TIME: 33553.141655 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.061457 s ] [ CPU TIME: 33553.159988 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.237402 +* Correlation ratio 0.1344512436675097 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.78463848 -153.58981181 +# Excit. (au) 0.00000000 0.19482667 +# Excit. (eV) 0.00000000 5.30150591 +# PT2 -0.72059817 0.00000000 -0.78813724 0.00000000 +# rPT2 -0.56471943 0.00000000 -0.58747264 0.00000000 +# +# E+PT2 -154.50523666 0.00000000 -154.37794905 0.00000000 +# E+rPT2 -154.34935791 0.00000000 -154.17728445 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.12728761 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.46367365 0.00000000 +# ============ ============================= ============================= + + N_det = 40 + N_states = 2 + N_sop = 18 + + * State 1 + < S^2 > = -2.181359746447208E-019 + E = -153.784638481561 + Variance = 2.29104547716558 + PT norm = 0.525384302933188 + PT2 = -0.720598174764976 + rPT2 = -0.564719425273207 + E+PT2 = -154.505236656326 +/- 0.000000000000000E+000 + E+rPT2 = -154.349357906834 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -3.282225448131297E-018 + E = -153.589811807339 + Variance = 2.35699215471206 + PT norm = 0.584442183432638 + PT2 = -0.788137238753141 + rPT2 = -0.587472642264630 + E+PT2 = -154.377949046092 +/- 0.000000000000000E+000 + E+rPT2 = -154.177284449604 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194826674222099 5.30150590856444 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.127287610233935 3.46367364959981 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172073457230681 4.68235909614521 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.338526208309 + Vee = 149.783740737048 + Vecp = 0.000000000000000E+000 + T = 153.931575353084 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.234696333740 + Vee = 148.974389452334 + Vecp = 0.000000000000000E+000 + T = 153.831923437452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5809 -154.45813515 + -0.6018 -154.48923439 + -0.6100 -154.82796858 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5878 -161.10845078 -6.65031563 -180.96437640 + -0.6045 -154.88142081 -0.39218642 -10.67194028 + 0.0000 98.70181471 253.52978329 6898.89949346 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.026627 GB ] [ VIRT MEM : 30.833755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.149702 s ] [ CPU TIME: 33558.656746 s ] <<<<< .. + +* Energy of state 1 -153.8017165319182 +* S^2 of state 1 0.2691477358064374E-17 +* Energy of state 2 -153.6260305186090 +* S^2 of state 2 0.4747764799366978E-18 +* Saved determinants 99 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.206797 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.483457 s ] [ CPU TIME: 33574.739031 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.483736 s ] [ CPU TIME: 33574.758743 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8017165319182 +* PT2 Energy denominator -153.6260305186090 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.488992 s ] [ CPU TIME: 33575.114337 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.489266 s ] [ CPU TIME: 33575.133566 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 99 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8415397901088000E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4139035140 0.959E-01 2.1542767222 0.2100382051 13.0933 + 70 -154.4862265037 0.525E-02 2.2529760131 0.2494006547 15.9491 + 95 -154.4929621704 0.00 2.2524915291 0.2539675202 16.4827 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.006392 s ] [ CPU TIME: 34508.195522 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.006674 s ] [ CPU TIME: 34508.213083 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 99 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8415397901088000E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2701550622 0.972E-01 2.1865543921 0.2344559009 13.2556 + 71 -154.3381646028 0.665E-02 2.2705384486 0.2751868858 15.7140 + 96 -154.3497365623 0.00 2.2870772207 0.2814939672 16.5710 +========== ================= =========== =============== =============== ================= + n_d = 140 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.206797 + +.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.630121 s ] [ CPU TIME: 35433.245452 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.630408 s ] [ CPU TIME: 35433.263794 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.255031 +* Correlation ratio 0.1597441052951615 + +Summary at N_det = 99 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80171653 -153.62603052 +# Excit. (au) 0.00000000 0.17568601 +# Excit. (eV) 0.00000000 4.78066179 +# PT2 -0.69124564 0.00000000 -0.72370604 0.00000000 +# rPT2 -0.55124684 0.00000000 -0.56473621 0.00000000 +# +# E+PT2 -154.49296217 0.00000000 -154.34973656 0.00000000 +# E+rPT2 -154.35296338 0.00000000 -154.19076673 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14322561 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.89736883 0.00000000 +# ============ ============================= ============================= + + N_det = 99 + N_states = 2 + N_sop = 32 + + * State 1 + < S^2 > = 2.691477358064374E-018 + E = -153.801716531918 + Variance = 2.25249152906893 + PT norm = 0.503951902633058 + PT2 = -0.691245638454243 + rPT2 = -0.551246844385507 + E+PT2 = -154.492962170372 +/- 0.000000000000000E+000 + E+rPT2 = -154.352963376304 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 4.747764799366978E-019 + E = -153.626030518609 + Variance = 2.28707722072667 + PT norm = 0.530560050531564 + PT2 = -0.723706043665477 + rPT2 = -0.564736208033356 + E+PT2 = -154.349736562275 +/- 0.000000000000000E+000 + E+rPT2 = -154.190766726642 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.175686013309189 4.78066179248646 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.143225608097955 3.89736883114600 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.162196649661325 4.41359736782560 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.333743986295 + Vee = 149.751481911538 + Vecp = 0.000000000000000E+000 + T = 153.941973906223 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.267720042244 + Vee = 148.952132135005 + Vecp = 0.000000000000000E+000 + T = 153.850985752014 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5647 -154.50048549 + -0.5809 -154.47713095 + -0.6018 -154.48883121 + -0.6100 -154.72615940 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5875 -154.52564466 -0.02515916 -0.68461592 + -0.5878 -154.57694399 -0.09981304 -2.71605213 + -0.6045 -154.69134282 -0.20251160 -5.51062358 + 0.0000 98.24931364 252.97547304 6883.81593752 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.724697 s ] [ CPU TIME: 35439.297665 s ] <<<<< .. + +* Energy of state 1 -153.8197101969409 +* S^2 of state 1 -0.2202755206819419E-17 +* Energy of state 2 -153.6684202963517 +* S^2 of state 2 -0.1810335100306483E-17 +* Saved determinants 237 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 107 +* Number of unique alpha determinants 107 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.224252 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.815918 s ] [ CPU TIME: 35445.131057 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.816202 s ] [ CPU TIME: 35445.151095 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8197101969409 +* PT2 Energy denominator -153.6684202963517 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.822539 s ] [ CPU TIME: 35445.573997 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.822821 s ] [ CPU TIME: 35445.593414 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 237 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8748200159519910E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3863153299 0.112 2.1202986206 0.1856386612 19.6453 + 73 -154.4713583773 0.647E-02 2.2050228845 0.2295751270 20.8143 + 97 -154.4742264196 0.488E-02 2.1963608154 0.2323988102 22.3193 + 133 -154.4778974281 0.382E-02 2.1976234597 0.2347242915 23.8293 + 138 -154.4780804940 0.368E-02 2.1966231057 0.2349512198 26.7474 + 140 -154.4781500591 0.363E-02 2.1962429712 0.2350374526 29.2583 + 151 -154.4784034572 0.336E-02 2.1960293037 0.2351958979 30.3445 + 184 -154.4812918002 0.305E-02 2.2010453254 0.2365750694 31.5045 + 205 -154.4817476518 0.291E-02 2.2068238979 0.2361885046 32.7358 + 210 -154.4814706900 0.285E-02 2.2094234992 0.2357237549 34.7105 + 212 -154.4814846462 0.282E-02 2.2090517085 0.2357734130 36.1482 + 232 -154.4810363994 0.00 2.2084884863 0.2352514095 37.0470 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.901244 s ] [ CPU TIME: 37817.308349 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.901515 s ] [ CPU TIME: 37817.324784 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 237 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8748200159519910E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2474360897 0.714E-01 2.0774976069 0.1932224850 19.9539 + 83 -154.3093397249 0.561E-02 2.1516020352 0.2284157831 21.0028 + 118 -154.3100621878 0.400E-02 2.1416307806 0.2300076007 22.9158 + 137 -154.3109527403 0.359E-02 2.1440003484 0.2303193592 26.0108 + 139 -154.3109290585 0.353E-02 2.1435823140 0.2303456371 29.7409 + 155 -154.3127848498 0.342E-02 2.1499492880 0.2309903689 30.9484 + 201 -154.3169430422 0.394E-02 2.1644805474 0.2323058769 32.2102 + 209 -154.3180325276 0.386E-02 2.1696620569 0.2325498810 34.0443 + 211 -154.3179498198 0.383E-02 2.1691434304 0.2325460497 36.1138 + 231 -154.3251803155 0.00 2.1905604765 0.2355342040 36.8197 +========== ================= =========== =============== =============== ================= + n_d = 335 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.224252 + +.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.753694 s ] [ CPU TIME: 40193.885752 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.753968 s ] [ CPU TIME: 40193.903163 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178421 +* Correlation ratio 0.1865673261426344 + +Summary at N_det = 237 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.81971020 -153.66842030 +# Excit. (au) 0.00000000 0.15128990 +# Excit. (eV) 0.00000000 4.11680949 +# PT2 -0.66132620 0.00000000 -0.65676002 0.00000000 +# rPT2 -0.53537782 0.00000000 -0.53155956 0.00000000 +# +# E+PT2 -154.48103640 0.00000000 -154.32518032 0.00000000 +# E+rPT2 -154.35508801 0.00000000 -154.19997986 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15585608 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.24106172 0.00000000 +# ============ ============================= ============================= + + N_det = 237 + N_states = 2 + N_sop = 74 + + * State 1 + < S^2 > = -2.202755206819419E-018 + E = -153.819710196941 + Variance = 2.20848848629267 + PT norm = 0.485027225476555 + PT2 = -0.661326202501810 + rPT2 = -0.535377816564809 + E+PT2 = -154.481036399443 +/- 0.000000000000000E+000 + E+rPT2 = -154.355088013506 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.810335100306483E-018 + E = -153.668420296352 + Variance = 2.19056047651363 + PT norm = 0.485318662340783 + PT2 = -0.656760019161219 + rPT2 = -0.531559561059778 + E+PT2 = -154.325180315513 +/- 0.000000000000000E+000 + E+rPT2 = -154.199979857411 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151289900589290 4.11680949275924 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155856083929882 4.24106171877700 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155108156094343 4.22070955778508 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.321128726884 + Vee = 149.713209147763 + Vecp = 0.000000000000000E+000 + T = 153.949637745565 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.135119556290 + Vee = 148.805888054917 + Vecp = 0.000000000000000E+000 + T = 153.822239568406 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5512 -154.42676749 + -0.5647 -154.45897333 + -0.5809 -154.46269708 + -0.6018 -154.47638482 + -0.6100 -154.64962218 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5647 -154.34759356 0.07917393 2.15443321 + -0.5875 -154.41190662 0.04706671 1.28075087 + -0.5878 -154.44155727 0.02113982 0.57524391 + -0.6045 -154.51184512 -0.03546030 -0.96492422 + 0.0000 96.42826777 251.07788995 6832.18005135 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.228938 s ] [ CPU TIME: 40224.206337 s ] <<<<< .. + +* Energy of state 1 -153.8531514614266 +* S^2 of state 1 -0.9298782124536321E-18 +* Energy of state 2 -153.7077055917102 +* S^2 of state 2 -0.1711948798200413E-17 +* Saved determinants 576 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 237 +* Number of unique alpha determinants 237 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178493 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.332481 s ] [ CPU TIME: 40230.740267 s ] <<<<< .. + +* Number of generators 575 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.332777 s ] [ CPU TIME: 40230.762108 s ] <<<<< .. + +* Number of selectors 575 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8531514614266 +* PT2 Energy denominator -153.7077055917102 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.339162 s ] [ CPU TIME: 40231.207206 s ] <<<<< .. + +* Number of generators 573 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.339475 s ] [ CPU TIME: 40231.229314 s ] <<<<< .. + +* Number of selectors 573 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 573 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9565720599144698E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3646386484 0.108 1.9643755052 0.1604487039 29.6561 + 146 -154.4586923972 0.428E-02 2.1086314250 0.2046597920 30.9072 + 153 -154.4583734894 0.410E-02 2.1062987899 0.2046367848 32.1702 + 164 -154.4593287670 0.394E-02 2.1074895454 0.2051034468 33.2582 + 179 -154.4605289186 0.373E-02 2.1121002865 0.2054170864 34.5562 + 189 -154.4601702348 0.354E-02 2.1093016034 0.2054219407 36.0331 + 201 -154.4591789738 0.336E-02 2.1106740383 0.2046110494 38.2642 + 208 -154.4597380119 0.327E-02 2.1150840299 0.2045066799 39.7211 + 219 -154.4596748918 0.311E-02 2.1124599837 0.2047154597 41.3025 + 229 -154.4590196635 0.313E-02 2.1140667006 0.2042004910 43.6375 + 256 -154.4589594159 0.281E-02 2.1102599396 0.2044742163 46.0391 + 267 -154.4622742777 0.320E-02 2.1231202266 0.2053780505 48.6950 + 279 -154.4614666182 0.319E-02 2.1231245129 0.2049090320 50.2096 + 293 -154.4616143843 0.305E-02 2.1219960107 0.2050967014 51.9261 + 307 -154.4608558983 0.316E-02 2.1229062936 0.2045084709 53.0220 + 323 -154.4607382736 0.300E-02 2.1199309554 0.2047142827 55.4521 + 332 -154.4607576476 0.295E-02 2.1206241685 0.2046176355 56.5562 + 344 -154.4616562919 0.296E-02 2.1230997690 0.2049531560 58.9954 + 355 -154.4611851148 0.289E-02 2.1215932095 0.2047956713 60.8502 + 362 -154.4610021261 0.284E-02 2.1203566745 0.2047833198 62.0014 + 378 -154.4601415768 0.287E-02 2.1206625469 0.2042517842 63.4281 + 392 -154.4600822830 0.276E-02 2.1185975150 0.2044093382 64.5491 + 398 -154.4604258066 0.275E-02 2.1203823975 0.2044587371 65.5692 + 402 -154.4605857113 0.273E-02 2.1218539546 0.2044271976 66.9731 + 417 -154.4612359562 0.275E-02 2.1254975940 0.2045269189 68.5951 + 420 -154.4612162804 0.273E-02 2.1250500516 0.2045564644 69.8492 + 434 -154.4612350307 0.264E-02 2.1240684678 0.2046454465 71.1512 + 444 -154.4611730108 0.258E-02 2.1226894855 0.2047359386 72.4764 + 459 -154.4611171653 0.250E-02 2.1223468019 0.2047367224 73.6353 + 464 -154.4611888195 0.247E-02 2.1226644408 0.2047383505 74.8362 + 479 -154.4622540892 0.253E-02 2.1247809480 0.2052294700 76.4041 + 486 -154.4621385735 0.249E-02 2.1247284836 0.2051557940 77.4291 + 495 -154.4620720785 0.245E-02 2.1236032685 0.2052195668 80.5681 + 523 -154.4625507583 0.247E-02 2.1252715848 0.2053811453 82.2070 + 538 -154.4634308970 0.247E-02 2.1301570879 0.2054850640 83.5366 + 557 -154.4641661198 0.248E-02 2.1312267295 0.2058534909 84.9998 + 566 -154.4635451232 0.00 2.1256618720 0.2058072311 85.4275 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.790199 s ] [ CPU TIME: 46146.229547 s ] <<<<< .. + +* Number of generators 574 + +.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.790552 s ] [ CPU TIME: 46146.251020 s ] <<<<< .. + +* Number of selectors 574 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 574 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9565725542604923E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1648822887 0.138 1.7624924941 0.1447472345 31.3221 + 152 -154.2862821631 0.463E-02 2.0224101789 0.1960058458 32.6355 + 172 -154.2910853676 0.520E-02 2.0324032331 0.1982386060 34.4527 + 199 -154.2939296114 0.491E-02 2.0477467590 0.1985596867 36.2715 + 207 -154.2939552063 0.474E-02 2.0481804047 0.1984912991 38.7895 + 208 -154.2937996785 0.472E-02 2.0501897454 0.1981919323 39.8635 + 213 -154.2939205221 0.462E-02 2.0491381835 0.1983932987 40.9077 + 218 -154.2936980462 0.451E-02 2.0476689136 0.1983801075 42.1375 + 224 -154.2924138601 0.452E-02 2.0458424722 0.1977778829 43.2765 + 226 -154.2923413531 0.448E-02 2.0453047336 0.1977782394 44.6293 + 271 -154.2958515850 0.413E-02 2.0571854975 0.1987759317 45.7885 + 275 -154.2948230910 0.417E-02 2.0560853266 0.1982723686 48.5386 + 279 -154.2950909874 0.413E-02 2.0578825988 0.1982530623 50.7134 + 280 -154.2950521645 0.411E-02 2.0576225824 0.1982515091 51.7294 + 305 -154.2962270138 0.434E-02 2.0655609310 0.1982209147 53.9594 + 313 -154.2966742820 0.430E-02 2.0659360970 0.1984879593 56.0016 + 342 -154.2977310459 0.407E-02 2.0681773166 0.1989407645 57.7616 + 349 -154.2983106981 0.404E-02 2.0697345039 0.1991504567 60.1415 + 350 -154.2982704406 0.403E-02 2.0694926282 0.1991466502 61.4495 + 360 -154.2982152762 0.393E-02 2.0695875471 0.1990923489 63.1225 + 389 -154.2966631215 0.371E-02 2.0658548965 0.1984913626 64.5252 + 404 -154.2968032754 0.360E-02 2.0669750398 0.1984481202 65.6505 + 411 -154.2961306122 0.357E-02 2.0661554391 0.1981325465 66.9066 + 419 -154.2968385164 0.356E-02 2.0691125220 0.1983056012 68.1625 + 421 -154.2967785736 0.354E-02 2.0687133082 0.1983032856 69.8557 + 425 -154.2966603807 0.351E-02 2.0679261525 0.1982987197 71.0425 + 432 -154.2971870556 0.350E-02 2.0694108047 0.1984991146 72.1925 + 442 -154.2968936962 0.342E-02 2.0675028230 0.1984837084 73.6235 + 469 -154.2967560713 0.323E-02 2.0663648611 0.1985352877 75.4015 + 474 -154.2970839822 0.323E-02 2.0670523801 0.1986757091 76.8735 + 492 -154.2977682808 0.319E-02 2.0682492029 0.1989896041 78.1105 + 493 -154.2977408007 0.318E-02 2.0680804987 0.1989872279 79.3116 + 498 -154.2980279687 0.318E-02 2.0686539623 0.1991165174 80.7816 + 508 -154.2982828280 0.313E-02 2.0701811995 0.1991216734 81.8535 + 525 -154.2983554641 0.306E-02 2.0702808297 0.1991489116 83.0019 + 546 -154.2983165583 0.302E-02 2.0717059401 0.1989899978 84.5594 + 564 -154.2991531935 0.299E-02 2.0734768024 0.1993451833 85.7608 + 567 -154.3047546143 0.00 2.0873668874 0.2017283313 86.5244 +========== ================= =========== =============== =============== ================= + n_d = 814 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178493 + +.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.337478 s ] [ CPU TIME: 52099.049969 s ] <<<<< .. + +* Number of generators 575 + +.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.337757 s ] [ CPU TIME: 52099.067920 s ] <<<<< .. + +* Number of selectors 575 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.048975 +* Correlation ratio 0.2358448009463392 + +Summary at N_det = 576 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.85315146 -153.70770559 +# Excit. (au) 0.00000000 0.14544587 +# Excit. (eV) 0.00000000 3.95778525 +# PT2 -0.61039366 0.00000000 -0.59704902 0.00000000 +# rPT2 -0.50621164 0.00000000 -0.49682529 0.00000000 +# +# E+PT2 -154.46354512 0.00000000 -154.30475461 0.00000000 +# E+rPT2 -154.35936311 0.00000000 -154.20453088 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15879051 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.32091152 0.00000000 +# ============ ============================= ============================= + + N_det = 576 + N_states = 2 + N_sop = 162 + + * State 1 + < S^2 > = -9.298782124536321E-019 + E = -153.853151461427 + Variance = 2.12566187200754 + PT norm = 0.453659818728569 + PT2 = -0.610393661793634 + rPT2 = -0.506211644810093 + E+PT2 = -154.463545123220 +/- 0.000000000000000E+000 + E+rPT2 = -154.359363106237 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.711948798200413E-018 + E = -153.707705591710 + Variance = 2.08736688744531 + PT norm = 0.449141771916855 + PT2 = -0.597049022545582 + rPT2 = -0.496825286551530 + E+PT2 = -154.304754614256 +/- 0.000000000000000E+000 + E+rPT2 = -154.204530878262 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.145445869716411 3.95778525069328 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.158790508964463 4.32091152230717 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154832227974964 4.21320116828417 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.343707884708 + Vee = 149.667366835750 + Vecp = 0.000000000000000E+000 + T = 153.984617950915 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.081911110111 + Vee = 148.701754595776 + Vecp = 0.000000000000000E+000 + T = 153.833879286009 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5354 -154.43356214 + -0.5512 -154.43154901 + -0.5647 -154.44286007 + -0.5809 -154.44888961 + -0.6018 -154.46080993 + -0.6100 -154.57398253 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5316 -154.26962688 0.16393526 4.46090747 + -0.5647 -154.30575927 0.12578974 3.42291451 + -0.5875 -154.35117044 0.09168962 2.49500274 + -0.5878 -154.37347278 0.07541683 2.05219722 + -0.6045 -154.42007588 0.04073405 1.10843049 + 0.0000 92.37982953 246.95381207 6719.95813228 + =========== =================== =================== =================== + +* Number of unique alpha determinants 471 +* Number of unique beta determinants 471 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.426812 s ] [ CPU TIME: 52104.718459 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.427724 s ] [ CPU TIME: 52104.783048 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.428495 s ] [ CPU TIME: 52104.836967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.428785 s ] [ CPU TIME: 52104.858049 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1394 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4124313592910767E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8531517234 0.000000 0.267E-01 -153.7077102141 0.000004 0.283E-01 + 2 -153.9040366588 0.000011 0.285E-02 -153.7604051488 0.000020 0.485E-02 + 3 -153.9050316995 0.000003 0.933E-04 -153.7615381960 0.000005 0.427E-03 + 4 -153.9051213662 0.000000 0.224E-05 -153.7617569317 0.000001 0.336E-04 + 5 -153.9051245605 0.000000 0.932E-07 -153.7617859563 0.000001 0.271E-05 + 6 -153.9051247034 0.000000 0.404E-08 -153.7617888223 0.000000 0.116E-06 + 7 -153.9051247089 0.000000 0.145E-09 -153.7617889666 0.000000 0.443E-08 + 8 -153.9051247091 0.000000 0.496E-11 -153.7617889723 0.000000 0.160E-09 + 9 -153.9051247091 -0.000000 0.125E-12 -153.7617889725 0.000000 0.957E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.479747 s ] [ CPU TIME: 52108.495851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.480048 s ] [ CPU TIME: 52108.519055 s ] <<<<< .. + +* Energy of state 1 -153.9051247091426 +* S^2 of state 1 -0.2518932979485248E-11 +* Energy of state 2 -153.7617889725304 +* S^2 of state 2 0.3912199935871060E-10 +* Saved determinants 1394 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.042227 + +.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.767922 s ] [ CPU TIME: 52126.010311 s ] <<<<< .. + +* Number of generators 1394 + +.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.768206 s ] [ CPU TIME: 52126.031269 s ] <<<<< .. + +* Number of selectors 1394 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9051247091426 +* PT2 Energy denominator -153.7617889725304 + +.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.779739 s ] [ CPU TIME: 52126.856567 s ] <<<<< .. + +* Number of generators 1390 + +.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.780017 s ] [ CPU TIME: 52126.877156 s ] <<<<< .. + +* Number of selectors 1390 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 +* Number of tasks 1390 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153856936842203 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4421693709 0.202E-03 1.9889557245 0.1681404114 64.9450 + 8 -154.4423677432 0.190E-03 1.9889346168 0.1682311468 66.7624 + 9 -154.4424272611 0.158E-03 1.9893660879 0.1682373787 69.6189 + 12 -154.4424476179 0.149E-03 1.9894930337 0.1682406670 71.4808 + 15 -154.4422699389 0.158E-03 1.9888054170 0.1681922675 73.4684 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 933.305001 s ] [ CPU TIME: 57039.133946 s ] <<<<< .. + +* Number of generators 1392 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 933.305285 s ] [ CPU TIME: 57039.151878 s ] <<<<< .. + +* Number of selectors 1392 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1392 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153860309720039 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2815020216 0.495E-03 1.9416169589 0.1621655304 65.7175 + 7 -154.2818109752 0.194E-03 1.9420185237 0.1622941373 68.2088 + 8 -154.2818158711 0.158E-03 1.9422565995 0.1622829939 73.4763 +========== ================= =========== =============== =============== ================= + n_d = 1971 + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.042227 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.054556 s ] [ CPU TIME: 62099.784735 s ] <<<<< .. + +* Number of generators 1394 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.061577 s ] [ CPU TIME: 62100.275534 s ] <<<<< .. + +* Number of selectors 1394 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9401848 +* Correlation ratio 0.3116741071396522 + +Summary at N_det = 1394 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.90512471 -153.76178897 +# Excit. (au) 0.00000000 0.14333574 +# Excit. (eV) 0.00000000 3.90036558 +# PT2 -0.53716302 0.00014856 -0.52002690 0.00015751 +# rPT2 -0.45982249 0.00012717 -0.44741849 0.00013551 +# +# E+PT2 -154.44228773 0.00014856 -154.28181587 0.00015751 +# E+rPT2 -154.36494720 0.00012717 -154.20920746 0.00013551 +# Excit. (au) 0.00000000 0.00021010 0.16047186 0.00021652 +# Excit. (eV) 0.00000000 0.00571717 4.36666346 0.00589172 +# ============ ============================= ============================= + + N_det = 1394 + N_states = 2 + N_sop = 350 + + * State 1 + < S^2 > = -2.518932979485248E-012 + E = -153.905124709143 + Variance = 1.98888848680262 + PT norm = 0.410117654551908 + PT2 = -0.537163023085970 + rPT2 = -0.459822493407337 + E+PT2 = -154.442287732229 +/- 1.485646708888666E-004 + E+rPT2 = -154.364947202550 +/- 1.271743855485485E-004 + + * State 2 + < S^2 > = 3.912199935871060E-011 + E = -153.761788972530 + Variance = 1.94225659949831 + PT norm = 0.402843634611251 + PT2 = -0.520026898544063 + rPT2 = -0.447418486936809 + E+PT2 = -154.281815871074 +/- 1.575056803986033E-004 + E+rPT2 = -154.209207459467 +/- 1.355140539945061E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.143335736612244 3.90036558182981 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.160471861154151 4.36666346363451 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155739743082762 4.23789592184044 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.343723943610 + Vee = 149.587513567364 + Vecp = 0.000000000000000E+000 + T = 154.012514030488 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.148329742714 + Vee = 148.650249727801 + Vecp = 0.000000000000000E+000 + T = 153.897719405767 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5062 -154.42029836 + -0.5354 -154.42464142 + -0.5512 -154.42561692 + -0.5647 -154.43126834 + -0.5809 -154.43589715 + -0.6018 -154.44443279 + -0.6100 -154.51041906 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4968 -154.25155768 0.16874068 4.59166948 + -0.5316 -154.25802320 0.16661822 4.53391446 + -0.5647 -154.27829824 0.14731868 4.00874707 + -0.5875 -154.30786502 0.12340332 3.35797675 + -0.5878 -154.32429584 0.11160132 3.03682767 + -0.6045 -154.35518073 0.08925205 2.42867295 + 0.0000 83.34962281 237.86004187 6472.50394437 + =========== =================== =================== =================== + +* Number of unique alpha determinants 916 +* Number of unique beta determinants 916 + +.. >>>>> [ RES MEM : 24.077877 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.166334 s ] [ CPU TIME: 62107.566171 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3367 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8771661669015884E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9051344331 0.000007 0.376E-01 -153.7618045103 0.000012 0.274E-01 + 2 -153.9825037885 0.000013 0.350E-02 -153.8175405395 0.000011 0.351E-02 + 3 -153.9843672677 0.000003 0.206E-03 -153.8186879906 0.000005 0.278E-03 + 4 -153.9845751495 0.000000 0.661E-05 -153.8188853310 0.000001 0.194E-04 + 5 -153.9845861907 0.000000 0.284E-06 -153.8189066363 0.000001 0.220E-05 + 6 -153.9845867125 0.000000 0.130E-07 -153.8189090209 0.000000 0.154E-06 + 7 -153.9845867354 0.000000 0.569E-09 -153.8189092143 0.000000 0.148E-07 + 8 -153.9845867364 0.000000 0.220E-10 -153.8189092301 0.000000 0.698E-09 + 9 -153.9845867364 0.000000 0.103E-11 -153.8189092311 0.000000 0.394E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.261648 s ] [ CPU TIME: 62114.317231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.261965 s ] [ CPU TIME: 62114.339990 s ] <<<<< .. + +* Energy of state 1 -153.9845867364344 +* S^2 of state 1 0.1218925261943335E-11 +* Energy of state 2 -153.8189092310751 +* S^2 of state 2 0.7855323437594145E-10 +* Saved determinants 3367 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9300237 + +.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.496251 s ] [ CPU TIME: 62125.558553 s ] <<<<< .. + +* Number of generators 3366 + +.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.496531 s ] [ CPU TIME: 62125.578760 s ] <<<<< .. + +* Number of selectors 3366 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9845867364344 +* PT2 Energy denominator -153.8189092310751 + +.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.507937 s ] [ CPU TIME: 62126.374858 s ] <<<<< .. + +* Number of generators 3358 + +.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.508231 s ] [ CPU TIME: 62126.396244 s ] <<<<< .. + +* Number of selectors 3358 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 3358 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1629680345207453 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4175405380 0.467E-03 1.7688863939 0.1202885904 122.5351 + 11 -154.4176686087 0.243E-03 1.7699472501 0.1202998410 124.2709 + 12 -154.4176584958 0.221E-03 1.7699285379 0.1202965007 127.0167 + 13 -154.4176429880 0.210E-03 1.7698820831 0.1202920185 130.5039 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.683827 s ] [ CPU TIME: 71885.972842 s ] <<<<< .. + +* Number of generators 3359 + +.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.684118 s ] [ CPU TIME: 71885.994397 s ] <<<<< .. + +* Number of selectors 3359 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 3359 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1629680541530251 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2651493245 0.499E-03 1.7883117597 0.1273763980 120.0415 + 9 -154.2657406366 0.242E-03 1.7921797796 0.1274454381 122.6362 + 10 -154.2658120893 0.273E-03 1.7921053070 0.1274831705 123.9333 + 12 -154.2658965038 0.201E-03 1.7923625974 0.1275126666 129.0367 + 13 -154.2658787549 0.188E-03 1.7922561424 0.1275093665 140.9905 +========== ================= =========== =============== =============== ================= + n_d = 4761 + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9300237 + +.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.713130 s ] [ CPU TIME: 81993.907996 s ] <<<<< .. + +* Number of generators 3366 + +.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.713444 s ] [ CPU TIME: 81993.930963 s ] <<<<< .. + +* Number of selectors 3366 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9921996 +* Correlation ratio 0.4266664409184608 + +Summary at N_det = 3367 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98458674 -153.81890923 +# Excit. (au) 0.00000000 0.16567751 +# Excit. (eV) 0.00000000 4.50831631 +# PT2 -0.43305625 0.00020956 -0.44696952 0.00018819 +# rPT2 -0.38655658 0.00018706 -0.39642201 0.00016690 +# +# E+PT2 -154.41764299 0.00020956 -154.26587875 0.00018819 +# E+rPT2 -154.37114332 0.00018706 -154.21533124 0.00016690 +# Excit. (au) 0.00000000 0.00029636 0.15176423 0.00028165 +# Excit. (eV) 0.00000000 0.00806444 4.12971674 0.00766421 +# ============ ============================= ============================= + + N_det = 3367 + N_states = 2 + N_sop = 754 + + * State 1 + < S^2 > = 1.218925261943335E-012 + E = -153.984586736434 + Variance = 1.76988208312143 + PT norm = 0.346831397749823 + PT2 = -0.433056251541613 + rPT2 = -0.386556580252120 + E+PT2 = -154.417642987976 +/- 2.095599927740431E-004 + E+rPT2 = -154.371143316686 +/- 1.870583645335256E-004 + + * State 2 + < S^2 > = 7.855323437594145E-011 + E = -153.818909231075 + Variance = 1.79225614239688 + PT norm = 0.357084536908957 + PT2 = -0.446969523784604 + rPT2 = -0.396422005053746 + E+PT2 = -154.265878754860 +/- 1.881857184741089E-004 + E+rPT2 = -154.215331236129 +/- 1.669039070232815E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.165677505359326 4.50831631287506 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151764233116335 4.12971674329251 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155812080557695 4.23986432556287 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.250426421377 + Vee = 149.411627441306 + Vecp = 0.000000000000000E+000 + T = 154.015640607020 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.057486442131 + Vee = 148.505868257239 + Vecp = 0.000000000000000E+000 + T = 153.894137317202 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4598 -154.40383449 + -0.5062 -154.40897501 + -0.5354 -154.41288932 + -0.5512 -154.41480314 + -0.5647 -154.41833455 + -0.5809 -154.42169459 + -0.6018 -154.42734802 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4474 -154.26293452 0.14089997 3.83408508 + -0.4968 -154.25779154 0.15118347 4.11391339 + -0.5316 -154.25934374 0.15354558 4.17818957 + -0.5647 -154.27028317 0.14451996 3.93259005 + -0.5875 -154.28902973 0.12930482 3.51856477 + -0.5878 -154.30073495 0.12095965 3.29148091 + -0.6045 -154.32167400 0.10567402 2.87553757 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1894 +* Number of unique beta determinants 1894 + +.. >>>>> [ RES MEM : 24.206928 GB ] [ VIRT MEM : 30.979286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.862402 s ] [ CPU TIME: 82004.335335 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8131 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1955277845263481E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9845898070 0.000002 0.321E-01 -153.8189213278 0.000008 0.276E-01 + 2 -154.0644393360 0.000006 0.274E-02 -153.8841041892 0.000006 0.331E-02 + 3 -154.0659869683 0.000002 0.155E-03 -153.8854887455 0.000002 0.213E-03 + 4 -154.0661695103 0.000000 0.550E-05 -153.8857072053 0.000000 0.154E-04 + 5 -154.0661780294 0.000000 0.347E-06 -153.8857255596 0.000000 0.222E-05 + 6 -154.0661785712 0.000000 0.151E-07 -153.8857280565 0.000000 0.137E-06 + 7 -154.0661785989 0.000000 0.541E-09 -153.8857282620 0.000000 0.663E-08 + 8 -154.0661785999 0.000000 0.205E-10 -153.8857282724 0.000000 0.362E-09 + 9 -154.0661786000 0.000000 0.884E-12 -153.8857282730 0.000000 0.217E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.217033 GB ] [ VIRT MEM : 30.988400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.022532 s ] [ CPU TIME: 82015.836670 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.213383 GB ] [ VIRT MEM : 30.982929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.023394 s ] [ CPU TIME: 82015.899158 s ] <<<<< .. + +* Energy of state 1 -154.0661785999886 +* S^2 of state 1 0.1614624494780120E-11 +* Energy of state 2 -153.8857282729733 +* S^2 of state 2 0.5599938729960060E-10 +* Saved determinants 8131 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9846345 + +.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.462254 s ] [ CPU TIME: 82033.316270 s ] <<<<< .. + +* Number of generators 8128 + +.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.462618 s ] [ CPU TIME: 82033.342437 s ] <<<<< .. + +* Number of selectors 8128 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0661785999886 +* PT2 Energy denominator -153.8857282729733 + +.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.477610 s ] [ CPU TIME: 82034.389915 s ] <<<<< .. + +* Number of generators 8125 + +.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.477910 s ] [ CPU TIME: 82034.411817 s ] <<<<< .. + +* Number of selectors 8125 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 8125 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2778597204014659 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4074291134 0.753E-03 1.5445905160 0.0836388602 281.7136 + 27 -154.4071136773 0.204E-03 1.5436936858 0.0835538171 291.9138 + 28 -154.4071315061 0.177E-03 1.5436822312 0.0835614999 305.4380 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1594.207535 s ] [ CPU TIME: 104155.396055 s ] <<<<< .. + +* Number of generators 8114 + +.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1594.207847 s ] [ CPU TIME: 104155.418994 s ] <<<<< .. + +* Number of selectors 8114 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 +* Number of tasks 8114 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2778590276092291 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2557168835 0.337E-03 1.6120692896 0.0951616672 286.0969 + 28 -154.2554741080 0.214E-03 1.6119613222 0.0950817445 291.0987 + 29 -154.2555544757 0.200E-03 1.6122824544 0.0951008283 305.2253 +========== ================= =========== =============== =============== ================= + n_d = 11498 + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9846345 + +.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.487978 s ] [ CPU TIME: 126037.543425 s ] <<<<< .. + +* Number of generators 8128 + +.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.488280 s ] [ CPU TIME: 126037.566078 s ] <<<<< .. + +* Number of selectors 8128 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.177366 +* Correlation ratio 0.5399184379735911 + +Summary at N_det = 8131 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06617860 -153.88572827 +# Excit. (au) 0.00000000 0.18045033 +# Excit. (eV) 0.00000000 4.91030542 +# PT2 -0.34095291 0.00017716 -0.36982620 0.00019968 +# rPT2 -0.31465949 0.00016350 -0.33770973 0.00018234 +# +# E+PT2 -154.40713151 0.00017716 -154.25555448 0.00019968 +# E+rPT2 -154.38083809 0.00016350 -154.22343800 0.00018234 +# Excit. (au) 0.00000000 0.00025054 0.15157703 0.00026694 +# Excit. (eV) 0.00000000 0.00681758 4.12462269 0.00726392 +# ============ ============================= ============================= + + N_det = 8131 + N_states = 2 + N_sop = 1758 + + * State 1 + < S^2 > = 1.614624494780120E-012 + E = -154.066178599989 + Variance = 1.54368223120623 + PT norm = 0.289070060487079 + PT2 = -0.340952906092139 + rPT2 = -0.314659487378468 + E+PT2 = -154.407131506081 +/- 1.771596159479497E-004 + E+rPT2 = -154.380838087367 +/- 1.634975181096816E-004 + + * State 2 + < S^2 > = 5.599938729960060E-011 + E = -153.885728272973 + Variance = 1.61228245439581 + PT norm = 0.308384221818838 + PT2 = -0.369826202748593 + rPT2 = -0.337709727910541 + E+PT2 = -154.255554475722 +/- 1.996838927073040E-004 + E+rPT2 = -154.223438000884 +/- 1.823429291194482E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.180450327015308 4.91030542246727 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151577030358854 4.12462269480636 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.157400086483221 4.28307618467112 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.230029876357 + Vee = 149.274497405950 + Vecp = 0.000000000000000E+000 + T = 154.050782233802 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.133818252948 + Vee = 148.456045743533 + Vecp = 0.000000000000000E+000 + T = 153.953472599826 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3866 -154.42326750 + -0.4598 -154.41464497 + -0.5062 -154.41450507 + -0.5354 -154.41566001 + -0.5512 -154.41640391 + -0.5647 -154.41819798 + -0.5809 -154.42004483 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3964 -154.27006766 0.15319984 4.16878174 + -0.4474 -154.26716183 0.14748314 4.01322212 + -0.4968 -154.26319701 0.15130805 4.11730346 + -0.5316 -154.26288720 0.15277281 4.15716143 + -0.5647 -154.26872617 0.14767774 4.01851745 + -0.5875 -154.28052108 0.13767690 3.74638064 + -0.5878 -154.28866264 0.13138219 3.57509291 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4021 +* Number of unique beta determinants 4021 + +.. >>>>> [ RES MEM : 24.425449 GB ] [ VIRT MEM : 31.146236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.640290 s ] [ CPU TIME: 126048.257428 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 19631 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4451064020395279E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0661827013 0.000002 0.223E-01 -153.8857296772 0.000001 0.261E-01 + 2 -154.1339351020 0.000002 0.135E-02 -153.9603738072 0.000003 0.190E-02 + 3 -154.1350824854 0.000001 0.141E-03 -153.9617299749 0.000001 0.208E-03 + 4 -154.1352306057 0.000000 0.454E-05 -153.9619267947 0.000000 0.161E-04 + 5 -154.1352382717 0.000000 0.291E-06 -153.9619456039 0.000000 0.197E-05 + 6 -154.1352387739 0.000000 0.176E-07 -153.9619484309 0.000000 0.125E-06 + 7 -154.1352388076 0.000000 0.815E-09 -153.9619486546 0.000000 0.757E-08 + 8 -154.1352388094 0.000000 0.421E-10 -153.9619486689 0.000000 0.553E-09 + 9 -154.1352388095 0.000000 0.271E-11 -153.9619486700 0.000000 0.583E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.448124 GB ] [ VIRT MEM : 31.172131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.207601 s ] [ CPU TIME: 126088.997173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.439392 GB ] [ VIRT MEM : 31.158939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.209221 s ] [ CPU TIME: 126089.114102 s ] <<<<< .. + +* Energy of state 1 -154.1352388094559 +* S^2 of state 1 0.3116141168167102E-11 +* Energy of state 2 -153.9619486699634 +* S^2 of state 2 0.4573115929409434E-10 +* Saved determinants 19631 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.175414 + +.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.973895 s ] [ CPU TIME: 126119.274582 s ] <<<<< .. + +* Number of generators 19617 + +.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.974241 s ] [ CPU TIME: 126119.300085 s ] <<<<< .. + +* Number of selectors 19617 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.1352388094559 +* PT2 Energy denominator -153.9619486699634 + +.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1901.007025 s ] [ CPU TIME: 126121.621269 s ] <<<<< .. + +* Number of generators 19593 + +.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1901.007743 s ] [ CPU TIME: 126121.672723 s ] <<<<< .. + +* Number of selectors 19593 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19910 +* Number of fragmented tasks 317 +* Number of threads for PT2 72 +* Memory (Gb) 0.5552365895733238 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4015379886 0.710E-03 1.3179092098 0.0588486018 323.8670 + 14 -154.4006380177 0.387E-03 1.3124466791 0.0586972692 328.2415 + 15 -154.4007593421 0.353E-03 1.3127825237 0.0587331292 356.8150 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2270.296813 s ] [ CPU TIME: 152614.356635 s ] <<<<< .. + +* Number of generators 19594 + +.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2270.297117 s ] [ CPU TIME: 152614.380264 s ] <<<<< .. + +* Number of selectors 19594 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19947 +* Number of fragmented tasks 353 +* Number of threads for PT2 72 +* Memory (Gb) 0.5552366390079260 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2472672998 0.175E-02 1.3674811517 0.0657181606 312.1082 + 12 -154.2474494417 0.446E-03 1.3700076578 0.0656982507 356.1265 + 18 -154.2476290254 0.288E-03 1.3701884590 0.0657713004 375.3526 + 19 -154.2475143595 0.296E-03 1.3695123466 0.0657542794 404.8375 +========== ================= =========== =============== =============== ================= + n_d = 27762 + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.175414 + +.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.261809 s ] [ CPU TIME: 181664.474254 s ] <<<<< .. + +* Number of generators 19617 + +.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.262135 s ] [ CPU TIME: 181664.498507 s ] <<<<< .. + +* Number of selectors 19617 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.418115 +* Correlation ratio 0.6361513000968793 + +Summary at N_det = 19631 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13523881 -153.96194867 +# Excit. (au) 0.00000000 0.17329014 +# Excit. (eV) 0.00000000 4.71546672 +# PT2 -0.26541835 0.00030552 -0.28556569 0.00029561 +# rPT2 -0.25069952 0.00028858 -0.26794703 0.00027738 +# +# E+PT2 -154.40065716 0.00030552 -154.24751436 0.00029561 +# E+rPT2 -154.38593833 0.00028858 -154.22989570 0.00027738 +# Excit. (au) 0.00000000 0.00043207 0.15314280 0.00042512 +# Excit. (eV) 0.00000000 0.01175715 4.16722956 0.01156817 +# ============ ============================= ============================= + + N_det = 19631 + N_states = 2 + N_sop = 4083 + + * State 1 + < S^2 > = 3.116141168167102E-012 + E = -154.135238809456 + Variance = 1.31228388237424 + PT norm = 0.242303653497826 + PT2 = -0.265418353088421 + rPT2 = -0.250699518491356 + E+PT2 = -154.400657162544 +/- 3.055175811286951E-004 + E+rPT2 = -154.385938327947 +/- 2.885750348021026E-004 + + * State 2 + < S^2 > = 4.573115929409434E-011 + E = -153.961948669963 + Variance = 1.36951234658672 + PT norm = 0.256425972518446 + PT2 = -0.285565689504497 + rPT2 = -0.267947025903645 + E+PT2 = -154.247514359468 +/- 2.956142967160934E-004 + E+rPT2 = -154.229895695867 +/- 2.773756600700707E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.173290139492508 4.71546671975822 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153142803076432 4.16722955727450 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156042632080215 4.24613795448842 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.228078281394 + Vee = 149.174525573992 + Vecp = 0.000000000000000E+000 + T = 154.079742261330 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.140043238056 + Vee = 148.357733544548 + Vecp = 0.000000000000000E+000 + T = 153.981789386929 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3147 -154.40592939 + -0.3866 -154.41403100 + -0.4598 -154.41243332 + -0.5062 -154.41279513 + -0.5354 -154.41371546 + -0.5512 -154.41433842 + -0.5647 -154.41559230 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3377 -154.25469864 0.15123076 4.11520008 + -0.3964 -154.26053915 0.15349185 4.17672756 + -0.4474 -154.26186145 0.15057187 4.09727091 + -0.4968 -154.26099580 0.15179934 4.13067194 + -0.5316 -154.26118479 0.15253067 4.15057243 + -0.5647 -154.26492397 0.14941445 4.06577579 + -0.5875 -154.27268061 0.14291169 3.88882668 + =========== =================== =================== =================== + +* Number of unique alpha determinants 9003 +* Number of unique beta determinants 9003 + +.. >>>>> [ RES MEM : 24.905659 GB ] [ VIRT MEM : 31.521835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.685745 s ] [ CPU TIME: 181694.431020 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 47394 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1040652841329575 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1352405786 0.000001 0.143E-01 -153.9619507394 0.000001 0.192E-01 + 2 -154.1860776230 0.000001 0.535E-03 -154.0279095229 0.000002 0.868E-03 + 3 -154.1869691388 0.000000 0.945E-04 -154.0291887020 0.000000 0.166E-03 + 4 -154.1870524587 0.000000 0.543E-05 -154.0293296119 0.000000 0.104E-04 + 5 -154.1870608098 0.000000 0.395E-06 -154.0293430680 0.000000 0.173E-05 + 6 -154.1870616298 0.000000 0.317E-07 -154.0293453909 0.000000 0.134E-06 + 7 -154.1870617180 0.000000 0.420E-08 -154.0293456806 0.000000 0.150E-07 + 8 -154.1870617295 0.000000 0.498E-09 -154.0293457119 0.000000 0.145E-08 + 9 -154.1870617307 0.000000 0.485E-10 -154.0293457151 0.000000 0.198E-09 + 10 -154.1870617308 0.000000 0.463E-11 -154.0293457155 0.000000 0.214E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.955379 GB ] [ VIRT MEM : 31.579422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2678.600957 s ] [ CPU TIME: 181903.362502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.932152 GB ] [ VIRT MEM : 31.547188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2678.604556 s ] [ CPU TIME: 181903.621771 s ] <<<<< .. + +* Energy of state 1 -154.1870617308034 +* S^2 of state 1 0.2280383670018660E-11 +* Energy of state 2 -154.0293457155324 +* S^2 of state 2 0.1742916573991626E-11 +* Saved determinants 47394 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.420929 + +.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.020743 s ] [ CPU TIME: 181954.515108 s ] <<<<< .. + +* Number of generators 47346 + +.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.021146 s ] [ CPU TIME: 181954.545027 s ] <<<<< .. + +* Number of selectors 47346 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1870617308034 +* PT2 Energy denominator -154.0293457155324 + +.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.068381 s ] [ CPU TIME: 181957.935109 s ] <<<<< .. + +* Number of generators 47256 + +.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.068772 s ] [ CPU TIME: 181957.964662 s ] <<<<< .. + +* Number of selectors 47256 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 52443 +* Number of fragmented tasks 4140 +* Number of threads for PT2 72 +* Memory (Gb) 1.224893022775650 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3984740962 0.192E-02 1.1268463480 0.0430364344 321.6586 + 6 -154.3982161423 0.803E-03 1.1243659214 0.0429952679 338.5915 + 7 -154.3981248989 0.619E-03 1.1241336176 0.0429623941 402.6455 + 9 -154.3987387437 0.670E-03 1.1265223379 0.0431157368 418.1407 + 11 -154.3987717863 0.553E-03 1.1265999635 0.0431296016 426.5735 + 12 -154.3988310371 0.495E-03 1.1271348986 0.0431372076 432.0698 + 13 -154.3986645433 0.485E-03 1.1258122624 0.0431195990 542.5495 + 19 -154.3987642252 0.495E-03 1.1254117124 0.0431653392 555.4355 + 20 -154.3987685937 0.461E-03 1.1252974427 0.0431708603 660.3095 + 27 -154.3983964154 0.340E-03 1.1229549735 0.0431080166 680.0615 + 28 -154.3984208449 0.329E-03 1.1232159072 0.0431078731 690.8325 + 29 -154.3983536433 0.316E-03 1.1228234027 0.0430972437 701.5539 + 30 -154.3983206405 0.307E-03 1.1226352011 0.0430904515 717.8622 + 31 -154.3984402618 0.311E-03 1.1232979229 0.0431138403 752.6514 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3433.003081 s ] [ CPU TIME: 235983.027625 s ] <<<<< .. + +* Number of generators 47287 + +.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3433.003506 s ] [ CPU TIME: 235983.058351 s ] <<<<< .. + +* Number of selectors 47287 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53148 +* Number of fragmented tasks 4634 +* Number of threads for PT2 72 +* Memory (Gb) 1.224894555248320 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2422857246 0.526E-03 1.1105380054 0.0446707349 331.1911 + 6 -154.2435802195 0.714E-03 1.1176233044 0.0449304559 365.4323 + 7 -154.2437182654 0.615E-03 1.1190597045 0.0449362712 418.9302 + 9 -154.2435942432 0.565E-03 1.1186238678 0.0448969953 426.1475 + 10 -154.2435973318 0.459E-03 1.1189896010 0.0448820596 432.7506 + 11 -154.2436834185 0.443E-03 1.1189544341 0.0449157482 438.8338 + 12 -154.2438276766 0.446E-03 1.1197878694 0.0449424840 545.5535 + 17 -154.2440223712 0.390E-03 1.1208204498 0.0449810803 548.1124 + 18 -154.2440286248 0.380E-03 1.1205686026 0.0449923028 554.7283 + 19 -154.2440109207 0.360E-03 1.1205746422 0.0449905736 595.4869 +========== ================= =========== =============== =============== ================= + n_d = 67025 + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.420929 + +.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4038.204463 s ] [ CPU TIME: 279395.798632 s ] <<<<< .. + +* Number of generators 47346 + +.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4038.204863 s ] [ CPU TIME: 279395.828054 s ] <<<<< .. + +* Number of selectors 47346 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.388430 +* Correlation ratio 0.7074974301217354 + +Summary at N_det = 47394 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18706173 -154.02934572 +# Excit. (au) 0.00000000 0.15771602 +# Excit. (eV) 0.00000000 4.29167305 +# PT2 -0.21137853 0.00031109 -0.21466521 0.00035990 +# rPT2 -0.20264186 0.00029824 -0.20542310 0.00034440 +# +# E+PT2 -154.39844026 0.00031109 -154.24401092 0.00035990 +# E+rPT2 -154.38970359 0.00029824 -154.23476882 0.00034440 +# Excit. (au) 0.00000000 0.00043995 0.15442934 0.00047572 +# Excit. (eV) 0.00000000 0.01197174 4.20223805 0.01294487 +# ============ ============================= ============================= + + N_det = 47394 + N_states = 2 + N_sop = 9370 + + * State 1 + < S^2 > = 2.280383670018660E-012 + E = -154.187061730803 + Variance = 1.12329792293521 + PT norm = 0.207638725483588 + PT2 = -0.211378530995579 + rPT2 = -0.202641862110317 + E+PT2 = -154.398440261799 +/- 3.110937630165374E-004 + E+rPT2 = -154.389703592914 +/- 2.982356776331988E-004 + + * State 2 + < S^2 > = 1.742916573991626E-012 + E = -154.029345715532 + Variance = 1.12057464222896 + PT norm = 0.212109814906630 + PT2 = -0.214665205184517 + rPT2 = -0.205423101999053 + E+PT2 = -154.244010920717 +/- 3.598966077918674E-004 + E+rPT2 = -154.234768817531 +/- 3.444017744188866E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.157716015270978 4.29167304822517 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154429341082041 4.20223805323926 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154934775382230 4.21599162645783 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.201254300089 + Vee = 149.073865683012 + Vecp = 0.000000000000000E+000 + T = 154.101755249658 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.171211562466 + Vee = 148.286833304196 + Vecp = 0.000000000000000E+000 + T = 154.016460906122 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2507 -154.40558036 + -0.3147 -154.40576239 + -0.3866 -154.41069746 + -0.4598 -154.41059943 + -0.5062 -154.41115757 + -0.5354 -154.41197086 + -0.5512 -154.41253056 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2679 -154.25077952 0.15480084 4.21234718 + -0.3377 -154.25256071 0.15320168 4.16883171 + -0.3964 -154.25620243 0.15449503 4.20402561 + -0.4474 -154.25786855 0.15273087 4.15602033 + -0.4968 -154.25805757 0.15310000 4.16606470 + -0.5316 -154.25855830 0.15341255 4.17456984 + -0.5647 -154.26124870 0.15128186 4.11659069 + =========== =================== =================== =================== + +* Number of unique beta determinants 20418 +* Number of unique alpha determinants 20418 + +.. >>>>> [ RES MEM : 26.253967 GB ] [ VIRT MEM : 32.642067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4040.103707 s ] [ CPU TIME: 279530.885510 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 114409 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2450329326093197 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1870597904 0.000002 0.937E-02 -154.0293279055 0.000010 0.112E-01 + 2 -154.2248450712 0.000001 0.365E-03 -154.0738615148 0.000002 0.559E-03 + 3 -154.2256481962 0.000000 0.510E-04 -154.0750031857 0.000001 0.874E-04 + 4 -154.2257145864 0.000000 0.579E-05 -154.0751338648 0.000000 0.176E-04 + 5 -154.2257234598 0.000000 0.573E-06 -154.0751650703 0.000000 0.272E-05 + 6 -154.2257244783 0.000000 0.447E-07 -154.0751700775 0.000000 0.265E-06 + 7 -154.2257245795 0.000000 0.357E-08 -154.0751706304 0.000000 0.318E-07 + 8 -154.2257245886 0.000000 0.381E-09 -154.0751706959 0.000000 0.446E-08 + 9 -154.2257245895 0.000000 0.369E-10 -154.0751707055 0.000000 0.713E-09 + 10 -154.2257245896 0.000000 0.402E-11 -154.0751707072 0.000000 0.125E-09 + 11 -154.2257245896 0.000000 0.393E-12 -154.0751707075 -0.000000 0.197E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.430542 GB ] [ VIRT MEM : 32.836311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4055.752317 s ] [ CPU TIME: 280652.476150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.369263 GB ] [ VIRT MEM : 32.759155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4055.760823 s ] [ CPU TIME: 280653.088857 s ] <<<<< .. + +* Energy of state 1 -154.2257245896493 +* S^2 of state 1 0.2070206229825825E-11 +* Energy of state 2 -154.0751707074528 +* S^2 of state 2 -0.4761159661564267E-11 +* Saved determinants 114409 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.396436 + +.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4058.950368 s ] [ CPU TIME: 280736.566679 s ] <<<<< .. + +* Number of generators 114174 + +.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4058.950980 s ] [ CPU TIME: 280736.611656 s ] <<<<< .. + +* Number of selectors 114174 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.2257245896493 +* PT2 Energy denominator -154.0751707074528 + +.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.083600 s ] [ CPU TIME: 280746.002623 s ] <<<<< .. + +* Number of generators 113801 + +.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.084148 s ] [ CPU TIME: 280746.042370 s ] <<<<< .. + +* Number of selectors 113801 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 128391 +* Number of fragmented tasks 5585 +* Number of threads for PT2 72 +* Memory (Gb) 2.841304999850690 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3955321060 0.158E-03 0.9482972690 0.0328885503 446.1616 + 4 -154.3960878827 0.738E-03 0.9528998524 0.0329281740 594.7077 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4654.414952 s ] [ CPU TIME: 323447.880117 s ] <<<<< .. + +* Number of generators 113990 + +.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4654.415523 s ] [ CPU TIME: 323447.920991 s ] <<<<< .. + +* Number of selectors 113990 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 131578 +* Number of fragmented tasks 6733 +* Number of threads for PT2 72 +* Memory (Gb) 2.841314342990517 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2405091158 0.560E-03 0.9158923392 0.0326492195 490.3771 + 5 -154.2414028323 0.655E-03 0.9204970301 0.0328138694 562.3560 + 7 -154.2416150100 0.557E-03 0.9214545016 0.0328566077 622.1903 + 8 -154.2413182059 0.567E-03 0.9200298849 0.0327867733 887.9968 + 15 -154.2416010953 0.379E-03 0.9216921205 0.0328305066 973.3690 + 18 -154.2419168668 0.383E-03 0.9236315429 0.0328867731 1029.8319 + 19 -154.2419851322 0.352E-03 0.9240614664 0.0328939828 1075.2594 + 20 -154.2420203313 0.336E-03 0.9243752029 0.0328958654 1118.3619 + 25 -154.2422121334 0.324E-03 0.9253843247 0.0329328840 1123.9979 + 26 -154.2421933396 0.311E-03 0.9252542160 0.0329315723 1140.3721 + 27 -154.2421711816 0.300E-03 0.9250415605 0.0329319790 1150.5516 + 28 -154.2420488360 0.296E-03 0.9241452013 0.0329195838 1206.2862 +========== ================= =========== =============== =============== ================= + n_d = 161798 + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.396436 + +.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5861.430146 s ] [ CPU TIME: 410043.308271 s ] <<<<< .. + +* Number of generators 114174 + +.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5861.430737 s ] [ CPU TIME: 410043.350529 s ] <<<<< .. + +* Number of selectors 114174 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.157203 +* Correlation ratio 0.7617788143109611 + +Summary at N_det = 114409 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.22572459 -154.07517071 +# Excit. (au) 0.00000000 0.15055388 +# Excit. (eV) 0.00000000 4.09678140 +# PT2 -0.17083013 0.00062242 -0.16687813 0.00029612 +# rPT2 -0.16536713 0.00060252 -0.16155965 0.00028668 +# +# E+PT2 -154.39655472 0.00062242 -154.24204884 0.00029612 +# E+rPT2 -154.39109172 0.00060252 -154.23673036 0.00028668 +# Excit. (au) 0.00000000 0.00088024 0.15450588 0.00068927 +# Excit. (eV) 0.00000000 0.02395251 4.20432090 0.01875602 +# ============ ============================= ============================= + + N_det = 114409 + N_states = 2 + N_sop = 20702 + + * State 1 + < S^2 > = 2.070206229825825E-012 + E = -154.225724589649 + Variance = 0.954524259896487 + PT norm = 0.181757005157594 + PT2 = -0.170830130421719 + rPT2 = -0.165367126695350 + E+PT2 = -154.396554720071 +/- 6.224224499499382E-004 + E+rPT2 = -154.391091716345 +/- 6.025179041004533E-004 + + * State 2 + < S^2 > = -4.761159661564267E-012 + E = -154.075170707453 + Variance = 0.924145201333743 + PT norm = 0.181437547973293 + PT2 = -0.166878128498787 + rPT2 = -0.161559651993922 + E+PT2 = -154.242048835952 +/- 2.961159209958141E-004 + E+rPT2 = -154.236730359447 +/- 2.866785814073359E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150553882196505 4.09678140433785 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154505884119437 4.20432089618996 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154361356897937 4.20038810864026 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.200889392621 + Vee = 149.010102852260 + Vecp = 0.000000000000000E+000 + T = 154.126490314096 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.223795171401 + Vee = 148.237978935785 + Vecp = 0.000000000000000E+000 + T = 154.072073891547 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2026 -154.39725004 + -0.2507 -154.40154099 + -0.3147 -154.40336248 + -0.3866 -154.40748468 + -0.4598 -154.40819340 + -0.5062 -154.40896465 + -0.5354 -154.40978244 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2054 -154.24395519 0.15329485 4.17136702 + -0.2679 -154.24759212 0.15394886 4.18916361 + -0.3377 -154.24985089 0.15351158 4.17726463 + -0.3964 -154.25282865 0.15465603 4.20840662 + -0.4474 -154.25452032 0.15367309 4.18165937 + -0.4968 -154.25512860 0.15383605 4.18609388 + -0.5316 -154.25578942 0.15399302 4.19036525 + =========== =================== =================== =================== + +* Number of unique beta determinants 45805 +* Number of unique alpha determinants 45805 + +.. >>>>> [ RES MEM : 29.473206 GB ] [ VIRT MEM : 35.328438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5868.605036 s ] [ CPU TIME: 410557.197600 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 276068 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5752787217497826 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2256172090 0.000048 0.691E-02 -154.0750585235 0.000068 0.653E-02 + 2 -154.2561977307 0.000003 0.309E-03 -154.1024351397 0.000004 0.518E-03 + 3 -154.2570007218 0.000001 0.323E-04 -154.1033344870 0.000001 0.112E-03 + 4 -154.2570746209 0.000000 0.477E-05 -154.1035105846 0.000001 0.337E-04 + 5 -154.2570849324 0.000000 0.589E-06 -154.1035777083 0.000001 0.540E-05 + 6 -154.2570861965 0.000000 0.623E-07 -154.1035895109 0.000000 0.792E-06 + 7 -154.2570863504 0.000000 0.824E-08 -154.1035912676 0.000000 0.113E-06 + 8 -154.2570863724 0.000000 0.120E-08 -154.1035915479 0.000000 0.174E-07 + 9 -154.2570863763 0.000000 0.204E-09 -154.1035915999 0.000000 0.295E-08 + 10 -154.2570863769 0.000000 0.300E-10 -154.1035916082 0.000000 0.416E-09 + 11 -154.2570863770 0.000000 0.466E-11 -154.1035916093 0.000000 0.691E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.844604 GB ] [ VIRT MEM : 35.737415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5942.154541 s ] [ CPU TIME: 415776.365718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.696598 GB ] [ VIRT MEM : 35.551861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5942.182146 s ] [ CPU TIME: 415778.349244 s ] <<<<< .. + +* Energy of state 1 -154.2570863769616 +* S^2 of state 1 0.2253997313266641E-11 +* Energy of state 2 -154.1035916093327 +* S^2 of state 2 0.7931058266535721E-11 +* Saved determinants 276068 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.167232 + +.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.136608 s ] [ CPU TIME: 415903.811825 s ] <<<<< .. + +* Number of generators 275202 + +.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.137548 s ] [ CPU TIME: 415903.879159 s ] <<<<< .. + +* Number of selectors 275202 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* PT2 Energy denominator -154.2570863769616 +* PT2 Energy denominator -154.1035916093327 + +.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.439509 s ] [ CPU TIME: 415925.549588 s ] <<<<< .. + +* Number of generators 273632 + +.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.440410 s ] [ CPU TIME: 415925.615259 s ] <<<<< .. + +* Number of selectors 273632 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 310684 +* Number of fragmented tasks 6963 +* Number of threads for PT2 72 +* Memory (Gb) 6.740476908683777 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3943381930 0.613E-03 0.8017951715 0.0253569504 838.7497 + 6 -154.3944047717 0.455E-03 0.8020738368 0.0253836243 904.7957 + 7 -154.3947864572 0.487E-03 0.8032620480 0.0254786736 983.0438 + 8 -154.3949883560 0.468E-03 0.8060098803 0.0254705009 1123.6398 + 11 -154.3950825726 0.402E-03 0.8053836946 0.0255335745 1179.9877 + 12 -154.3953181050 0.439E-03 0.8068414193 0.0255723619 1417.1958 + 19 -154.3944446114 0.478E-03 0.8024357347 0.0254023677 1503.5617 + 20 -154.3945492227 0.466E-03 0.8034690898 0.0254071568 1619.9927 + 21 -154.3946079987 0.447E-03 0.8037968334 0.0254168296 1669.7857 + 26 -154.3947345966 0.396E-03 0.8038559827 0.0254522269 1685.1387 + 27 -154.3946604169 0.389E-03 0.8034241198 0.0254383573 1781.0407 + 28 -154.3946299713 0.376E-03 0.8029338441 0.0254417694 1784.7341 + 30 -154.3943702568 0.350E-03 0.8014489909 0.0253956074 2001.7449 + 32 -154.3943908059 0.334E-03 0.8016022338 0.0253983938 2081.0645 + 39 -154.3946162847 0.341E-03 0.8031881791 0.0254335925 2117.3604 + 41 -154.3946467771 0.322E-03 0.8034863308 0.0254374641 2159.5367 + 43 -154.3946371750 0.314E-03 0.8031526586 0.0254437552 2207.6214 + 44 -154.3946241469 0.305E-03 0.8030230804 0.0254443745 2222.4734 + 45 -154.3946667299 0.301E-03 0.8033061651 0.0254518770 2355.7597 + 49 -154.3945417514 0.286E-03 0.8025543010 0.0254316508 2392.4748 + 51 -154.3945126434 0.282E-03 0.8022382209 0.0254292535 2394.6538 + 52 -154.3945587159 0.270E-03 0.8026348427 0.0254335384 2459.1136 + 53 -154.3945751609 0.266E-03 0.8027752810 0.0254346595 2460.2468 + 54 -154.3945591921 0.254E-03 0.8027158177 0.0254303002 2469.1122 + 60 -154.3944955074 0.232E-03 0.8023260554 0.0254201394 2508.5697 + 61 -154.3945537741 0.236E-03 0.8027242573 0.0254289581 2515.5366 + 62 -154.3945631702 0.236E-03 0.8026767602 0.0254344145 2577.9432 + 63 -154.3945829074 0.233E-03 0.8027730178 0.0254385533 2583.4367 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8534.379621 s ] [ CPU TIME: 601366.218236 s ] <<<<< .. + +* Number of generators 274434 + +.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8534.390526 s ] [ CPU TIME: 601366.991225 s ] <<<<< .. + +* Number of selectors 274434 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 319391 +* Number of fragmented tasks 8439 +* Number of threads for PT2 72 +* Memory (Gb) 6.740516555234790 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2419978831 0.355E-02 0.7981369727 0.0260856098 917.9226 + 4 -154.2420752440 0.234E-02 0.7977796748 0.0261333765 1155.8126 + 7 -154.2421760583 0.118E-02 0.7952653735 0.0262467480 1335.0376 + 12 -154.2418401485 0.611E-03 0.7942633017 0.0261669695 1402.8777 + 15 -154.2413595058 0.623E-03 0.7922087335 0.0260518364 1453.2506 + 18 -154.2410215026 0.545E-03 0.7909721042 0.0259718388 1505.9536 + 19 -154.2410685823 0.517E-03 0.7915884770 0.0259699932 1796.4537 + 20 -154.2410809130 0.505E-03 0.7913440824 0.0259797893 2342.4936 + 34 -154.2412201477 0.396E-03 0.7918297851 0.0260236206 2388.9706 + 37 -154.2411940203 0.385E-03 0.7915671347 0.0260203977 2399.3216 + 40 -154.2409961660 0.390E-03 0.7905430707 0.0259810451 2404.8029 + 41 -154.2410891167 0.382E-03 0.7910518989 0.0259985123 2774.9066 + 50 -154.2409292197 0.320E-03 0.7896502961 0.0259865877 2785.3451 + 52 -154.2409027913 0.308E-03 0.7895507186 0.0259785944 2827.2159 + 53 -154.2408303780 0.315E-03 0.7892109932 0.0259632691 2862.2826 + 54 -154.2407770219 0.314E-03 0.7890038895 0.0259500106 2866.2411 + 55 -154.2408500584 0.311E-03 0.7894942387 0.0259622030 2967.3066 + 58 -154.2409940003 0.316E-03 0.7902216473 0.0259915322 3093.4186 + 59 -154.2410152869 0.311E-03 0.7903493552 0.0259953747 3101.4046 + 68 -154.2410894672 0.256E-03 0.7904251003 0.0260191806 3112.3276 + 69 -154.2411046300 0.252E-03 0.7904785997 0.0260230379 3113.5506 + 71 -154.2411926416 0.244E-03 0.7909906483 0.0260405288 3155.7813 + 74 -154.2412470724 0.246E-03 0.7912555551 0.0260508112 3232.8646 + 77 -154.2412162679 0.248E-03 0.7910448590 0.0260465099 3373.6008 +========== ================= =========== =============== =============== ================= + n_d = 390419 + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.167232 + +.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11909.796738 s ] [ CPU TIME: 843540.664806 s ] <<<<< .. + +* Number of generators 275202 + +.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11909.797681 s ] [ CPU TIME: 843540.732265 s ] <<<<< .. + +* Number of selectors 275202 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.022577 +* Correlation ratio 0.8068666480361271 + +Summary at N_det = 276068 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25708638 -154.10359161 +# Excit. (au) 0.00000000 0.15349477 +# Excit. (eV) 0.00000000 4.17680700 +# PT2 -0.13749464 0.00021871 -0.13762466 0.00024753 +# rPT2 -0.13408336 0.00021328 -0.13413101 0.00024125 +# +# E+PT2 -154.39458101 0.00021871 -154.24121627 0.00024753 +# E+rPT2 -154.39116974 0.00021328 -154.23772262 0.00024125 +# Excit. (au) 0.00000000 0.00030930 0.15336475 0.00033031 +# Excit. (eV) 0.00000000 0.00841654 4.17326896 0.00898831 +# ============ ============================= ============================= + + N_det = 276068 + N_states = 2 + N_sop = 44155 + + * State 1 + < S^2 > = 2.253997313266641E-012 + E = -154.257086376962 + Variance = 0.802662080445587 + PT norm = 0.159503814877686 + PT2 = -0.137494637859242 + rPT2 = -0.134083360473791 + E+PT2 = -154.394581014821 +/- 2.187096389965995E-004 + E+rPT2 = -154.391169737435 +/- 2.132833965110334E-004 + + * State 2 + < S^2 > = 7.931058266535721E-012 + E = -154.103591609333 + Variance = 0.791044858952841 + PT norm = 0.161389311474241 + PT2 = -0.137624658540989 + rPT2 = -0.134131013768584 + E+PT2 = -154.241216267874 +/- 2.475347311429370E-004 + E+rPT2 = -154.237722623101 +/- 2.412509849842610E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.153494767628899 4.17680700431538 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153364746947153 4.17326895997281 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153447114334114 4.17551029160970 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.201711749516 + Vee = 148.949413432236 + Vecp = 0.000000000000000E+000 + T = 154.156640303703 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.281626012270 + Vee = 148.218902077912 + Vecp = 0.000000000000000E+000 + T = 154.120560688410 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1654 -154.39150414 + -0.2026 -154.39431798 + -0.2507 -154.39809290 + -0.3147 -154.40054427 + -0.3866 -154.40431168 + -0.4598 -154.40552179 + -0.5062 -154.40647571 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1616 -154.24257497 0.14892917 4.05257062 + -0.2054 -154.24337907 0.15093892 4.10725871 + -0.2679 -154.24607751 0.15201539 4.13655096 + -0.3377 -154.24817000 0.15237427 4.14631675 + -0.3964 -154.25069738 0.15361431 4.18005980 + -0.4474 -154.25227417 0.15324762 4.17008181 + -0.4968 -154.25300510 0.15347060 4.17614947 + =========== =================== =================== =================== + +* Number of unique beta determinants 100021 +* Number of unique alpha determinants 100021 + +.. >>>>> [ RES MEM : 36.305210 GB ] [ VIRT MEM : 40.899948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11940.554814 s ] [ CPU TIME: 845713.270330 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 665657 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.339366622269154 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2568496982 0.000105 0.467E-02 -154.1034529170 0.000073 0.430E-02 + 2 -154.2780845728 0.000005 0.250E-03 -154.1216828349 0.000003 0.424E-03 + 3 -154.2787785489 0.000001 0.380E-04 -154.1223053828 0.000001 0.103E-03 + 4 -154.2788531608 0.000000 0.801E-05 -154.1224507082 0.000000 0.228E-04 + 5 -154.2788675975 0.000000 0.808E-06 -154.1225033090 0.000001 0.487E-05 + 6 -154.2788697035 0.000000 0.866E-07 -154.1225155296 0.000001 0.992E-06 + 7 -154.2788699621 0.000000 0.127E-07 -154.1225177712 0.000000 0.157E-06 + 8 -154.2788700019 0.000000 0.219E-08 -154.1225181623 0.000000 0.335E-07 + 9 -154.2788700089 0.000000 0.461E-09 -154.1225182459 0.000000 0.740E-08 + 10 -154.2788700102 0.000000 0.952E-10 -154.1225182660 0.000000 0.177E-08 + 11 -154.2788700105 0.000000 0.156E-10 -154.1225182710 0.000000 0.337E-09 + 12 -154.2788700105 0.000000 0.246E-11 -154.1225182720 0.000000 0.591E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.042660 GB ] [ VIRT MEM : 41.695232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.059405 s ] [ CPU TIME: 870918.757281 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 36.358212 GB ] [ VIRT MEM : 40.950592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.150242 s ] [ CPU TIME: 870924.400103 s ] <<<<< .. + +* Energy of state 1 -154.2788700105050 +* S^2 of state 1 0.1594772844423620E-11 +* Energy of state 2 -154.1225182720007 +* S^2 of state 2 0.8786881584553573E-10 +* Saved determinants 665657 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.031450 + +.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12315.481798 s ] [ CPU TIME: 871167.932745 s ] <<<<< .. + +* Number of generators 663055 + +.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12315.483704 s ] [ CPU TIME: 871168.070244 s ] <<<<< .. + +* Number of selectors 663055 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 +* PT2 Energy denominator -154.2788700105050 +* PT2 Energy denominator -154.1225182720007 + +.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12316.188201 s ] [ CPU TIME: 871207.373567 s ] <<<<< .. + +* Number of generators 658293 + +.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12316.190002 s ] [ CPU TIME: 871207.503540 s ] <<<<< .. + +* Number of selectors 658293 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 738752 +* Number of fragmented tasks 8039 +* Number of threads for PT2 72 +* Memory (Gb) 16.13721171062440 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3941298622 0.817E-03 0.6912889166 0.0207070591 1385.5626 + 4 -154.3943346845 0.621E-03 0.6951921220 0.0206851967 1473.3601 + 5 -154.3942156260 0.543E-03 0.6952282709 0.0206485310 1529.9486 + 6 -154.3933735017 0.990E-03 0.6897182155 0.0205219994 1748.6956 + 8 -154.3927416778 0.940E-03 0.6869963635 0.0203726564 1862.7390 + 9 -154.3925072738 0.865E-03 0.6852548556 0.0203454377 2387.3070 + 15 -154.3926030641 0.747E-03 0.6853483237 0.0203675637 2405.6856 + 18 -154.3927032644 0.628E-03 0.6856415590 0.0203989694 2620.2698 + 19 -154.3926133880 0.600E-03 0.6850482173 0.0203830824 2782.3107 + 27 -154.3926672507 0.424E-03 0.6844949848 0.0204106569 3161.6606 + 28 -154.3927921065 0.428E-03 0.6852065759 0.0204333175 3186.7307 + 30 -154.3928051996 0.446E-03 0.6851574951 0.0204386787 3504.0336 + 38 -154.3928297794 0.367E-03 0.6852866183 0.0204377266 3612.9956 + 39 -154.3928549456 0.359E-03 0.6853623028 0.0204432645 3704.3936 + 41 -154.3928478301 0.321E-03 0.6852676414 0.0204447502 4103.6865 + 44 -154.3928079176 0.316E-03 0.6850969372 0.0204358550 4128.2096 + 52 -154.3930507693 0.317E-03 0.6863398156 0.0204857640 4238.9747 + 53 -154.3930045627 0.315E-03 0.6862400610 0.0204736610 4423.1006 + 60 -154.3931232835 0.284E-03 0.6871743420 0.0204889209 4601.7615 + 67 -154.3930450613 0.269E-03 0.6864818086 0.0204809053 4604.3276 + 69 -154.3929815423 0.265E-03 0.6862524620 0.0204677807 4712.6203 + 75 -154.3930585393 0.259E-03 0.6868740911 0.0204770805 4830.4815 + 79 -154.3930619886 0.248E-03 0.6868855450 0.0204767621 4920.9218 + 80 -154.3931347583 0.255E-03 0.6873216718 0.0204897117 5001.1216 + 81 -154.3930860054 0.257E-03 0.6870679348 0.0204812335 5002.6186 + 82 -154.3930903319 0.253E-03 0.6870899918 0.0204822476 5044.3816 + 83 -154.3931243045 0.253E-03 0.6872324096 0.0204903863 5084.6736 + 84 -154.3931183097 0.250E-03 0.6871785693 0.0204897813 5147.7056 + 86 -154.3931327610 0.245E-03 0.6873093873 0.0204912333 5305.9657 + 92 -154.3931041002 0.237E-03 0.6873629411 0.0204802513 5331.2779 + 94 -154.3930961108 0.233E-03 0.6872807241 0.0204792039 5351.3725 + 95 -154.3931227745 0.232E-03 0.6874179236 0.0204846894 5386.0246 + 96 -154.3931276836 0.229E-03 0.6874085292 0.0204863713 5409.9396 + 98 -154.3931059624 0.220E-03 0.6872228483 0.0204838473 5456.5846 + 99 -154.3931160435 0.218E-03 0.6872955381 0.0204849975 5459.2366 + 103 -154.3931257463 0.214E-03 0.6872439215 0.0204895637 5506.5838 + 104 -154.3931110843 0.212E-03 0.6870884267 0.0204888548 5606.3656 + 106 -154.3931493592 0.210E-03 0.6872715919 0.0204965482 5636.2417 + 108 -154.3931533901 0.203E-03 0.6872278760 0.0204989101 5669.1013 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17989.091200 s ] [ CPU TIME: 1276553.731020 s ] <<<<< .. + +* Number of generators 659947 + +.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17989.092990 s ] [ CPU TIME: 1276553.858270 s ] <<<<< .. + +* Number of selectors 659947 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 757419 +* Number of fragmented tasks 9790 +* Number of threads for PT2 72 +* Memory (Gb) 16.13729347545653 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2426614118 0.435E-02 0.7161623753 0.0218301890 1662.3769 + 4 -154.2430509164 0.278E-02 0.7181219675 0.0219108021 1918.4614 + 6 -154.2440425658 0.180E-02 0.7228700715 0.0221248433 2233.7754 + 9 -154.2435727993 0.115E-02 0.7191477073 0.0220712723 2327.4595 + 10 -154.2438108924 0.106E-02 0.7200169801 0.0221240558 2490.1110 + 15 -154.2435432192 0.823E-03 0.7174004560 0.0221152464 2716.9944 + 19 -154.2430318669 0.720E-03 0.7141436671 0.0220286441 3117.0775 + 20 -154.2429079957 0.706E-03 0.7133547534 0.0220091187 3375.3633 + 24 -154.2425436840 0.652E-03 0.7115036535 0.0219289503 3423.4715 + 28 -154.2422275751 0.608E-03 0.7094597504 0.0218763835 3718.7295 + 30 -154.2421228495 0.582E-03 0.7087858848 0.0218607382 3734.8554 + 32 -154.2420512214 0.549E-03 0.7082148300 0.0218535572 3751.2877 + 33 -154.2420012669 0.534E-03 0.7077737249 0.0218471357 4017.6198 + 34 -154.2419255911 0.529E-03 0.7074676990 0.0218307352 4358.7948 + 43 -154.2419136050 0.483E-03 0.7075047166 0.0218257613 4645.6415 + 48 -154.2421608847 0.462E-03 0.7088019343 0.0218745479 4782.6224 + 51 -154.2421800086 0.425E-03 0.7087693229 0.0218837164 4855.7883 + 53 -154.2420614826 0.401E-03 0.7081911202 0.0218592646 4912.3334 + 56 -154.2420322804 0.372E-03 0.7081884731 0.0218503108 5249.6074 + 61 -154.2418571843 0.352E-03 0.7071871512 0.0218177625 5359.5144 + 75 -154.2419855365 0.300E-03 0.7074907022 0.0218552229 5604.8604 + 81 -154.2420120316 0.287E-03 0.7080514673 0.0218470166 5699.7060 + 86 -154.2419878471 0.283E-03 0.7080530776 0.0218390237 5715.2253 + 87 -154.2419319347 0.279E-03 0.7077365954 0.0218282518 5718.0804 + 89 -154.2419439166 0.273E-03 0.7078385202 0.0218293569 5838.3438 + 90 -154.2419338527 0.270E-03 0.7077555802 0.0218279460 5920.5493 + 93 -154.2419223389 0.267E-03 0.7077845052 0.0218231520 5943.1845 + 94 -154.2419428391 0.265E-03 0.7078874318 0.0218270636 6006.7675 + 95 -154.2419175587 0.264E-03 0.7077519753 0.0218221218 6302.2603 + 101 -154.2419111894 0.253E-03 0.7077226049 0.0218206767 6370.7127 + 113 -154.2417397982 0.245E-03 0.7067360490 0.0217899124 6622.8844 + 122 -154.2416981563 0.230E-03 0.7068958161 0.0217715959 6774.8147 + 123 -154.2416678587 0.230E-03 0.7067281415 0.0217657076 6777.5862 + 126 -154.2416768213 0.223E-03 0.7067883707 0.0217670725 6902.6996 + 129 -154.2417291284 0.223E-03 0.7070112471 0.0217784828 6907.5749 + 134 -154.2416408245 0.218E-03 0.7065445726 0.0217608958 6953.2733 +========== ================= =========== =============== =============== ================= + n_d = 941381 + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.031450 + +.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25023.796844 s ] [ CPU TIME: 1779096.822509 s ] <<<<< .. + +* Number of generators 663055 + +.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25023.798667 s ] [ CPU TIME: 1779096.953975 s ] <<<<< .. + +* Number of selectors 663055 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.086848 +* Correlation ratio 0.8385701519868695 + +Summary at N_det = 665657 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27887001 -154.12251827 +# Excit. (au) 0.00000000 0.15635174 +# Excit. (eV) 0.00000000 4.25454917 +# PT2 -0.11432675 0.00020131 -0.11911404 0.00021687 +# rPT2 -0.11202949 0.00019727 -0.11657753 0.00021225 +# +# E+PT2 -154.39319676 0.00020131 -154.24163231 0.00021687 +# E+rPT2 -154.39089950 0.00019727 -154.23909580 0.00021225 +# Excit. (au) 0.00000000 0.00028470 0.15156445 0.00029590 +# Excit. (eV) 0.00000000 0.00774698 4.12428036 0.00805199 +# ============ ============================= ============================= + + N_det = 665657 + N_states = 2 + N_sop = 90549 + + * State 1 + < S^2 > = 1.594772844423620E-012 + E = -154.278870010505 + Variance = 0.687512131158033 + PT norm = 0.143198569039259 + PT2 = -0.114326749406081 + rPT2 = -0.112029491675210 + E+PT2 = -154.393196759911 +/- 2.013105934665350E-004 + E+rPT2 = -154.390899502180 +/- 1.972655006116280E-004 + + * State 2 + < S^2 > = 8.786881584553573E-011 + E = -154.122518272001 + Variance = 0.706539211029356 + PT norm = 0.147506383757998 + PT2 = -0.119114038051294 + rPT2 = -0.116577528649066 + E+PT2 = -154.241632310052 +/- 2.168726823805738E-004 + E+rPT2 = -154.239095800650 +/- 2.122544223757558E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156351738504327 4.25454917199931 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151564449859114 4.12428036183798 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151803701530469 4.13079073396431 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.212453100796 + Vee = 148.909523508290 + Vecp = 0.000000000000000E+000 + T = 154.185487945385 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.348281123331 + Vee = 148.227759970672 + Vecp = 0.000000000000000E+000 + T = 154.159431244043 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1341 -154.38952676 + -0.1654 -154.39061540 + -0.2026 -154.39275261 + -0.2507 -154.39589802 + -0.3147 -154.39837297 + -0.3866 -154.40180443 + -0.4598 -154.40323638 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1341 -154.24821545 0.14131131 3.84527803 + -0.1616 -154.24487807 0.14573733 3.96571627 + -0.2054 -154.24428175 0.14847086 4.04009949 + -0.2679 -154.24595621 0.14994181 4.08012616 + -0.3377 -154.24762630 0.15074667 4.10202734 + -0.3964 -154.24973403 0.15207039 4.13804778 + -0.4474 -154.25112456 0.15211182 4.13917504 + =========== =================== =================== =================== + +* Number of unique beta determinants 207377 +* Number of unique alpha determinants 207377 + +.. >>>>> [ RES MEM : 42.997742 GB ] [ VIRT MEM : 48.071785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25151.668594 s ] [ CPU TIME: 1787896.239089 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1603692 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.073308803141117 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2779188661 0.000513 0.354E-02 -154.1214117499 0.000642 0.367E-02 + 2 -154.2930358454 0.000031 0.298E-03 -154.1362371538 0.000044 0.505E-03 + 3 -154.2936008016 0.000004 0.630E-04 -154.1368310209 0.000009 0.815E-04 + 4 -154.2936942978 0.000001 0.689E-05 -154.1369695087 0.000001 0.122E-04 + 5 -154.2937121995 0.000000 0.739E-06 -154.1370016390 0.000001 0.434E-05 + 6 -154.2937145812 0.000000 0.132E-06 -154.1370106371 0.000000 0.980E-06 + 7 -154.2937149609 0.000000 0.239E-07 -154.1370131158 0.000000 0.183E-06 + 8 -154.2937150330 0.000000 0.453E-08 -154.1370136070 0.000000 0.407E-07 + 9 -154.2937150474 0.000000 0.815E-09 -154.1370137156 0.000000 0.811E-08 + 10 -154.2937150500 0.000000 0.158E-09 -154.1370137385 0.000000 0.169E-08 + 11 -154.2937150505 0.000000 0.307E-10 -154.1370137434 0.000000 0.444E-09 + 12 -154.2937150506 0.000000 0.571E-11 -154.1370137446 0.000000 0.110E-09 + 13 -154.2937150506 -0.000000 0.116E-11 -154.1370137450 0.000000 0.256E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.735970 GB ] [ VIRT MEM : 49.879986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26802.720802 s ] [ CPU TIME: 1900752.634177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.015606 GB ] [ VIRT MEM : 48.086517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26802.960106 s ] [ CPU TIME: 1900759.533359 s ] <<<<< .. + +* Energy of state 1 -154.2937150506453 +* S^2 of state 1 -0.7154933175807441E-12 +* Energy of state 2 -154.1370137449690 +* S^2 of state 2 0.4894616868238067E-10 +* Saved determinants 1603692 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.093389 + +.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26841.799435 s ] [ CPU TIME: 1901275.654403 s ] <<<<< .. + +* Number of generators 1596131 + +.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26841.803354 s ] [ CPU TIME: 1901275.932031 s ] <<<<< .. + +* Number of selectors 1596131 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 +* PT2 Energy denominator -154.2937150506453 +* PT2 Energy denominator -154.1370137449690 + +.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26843.628020 s ] [ CPU TIME: 1901349.721838 s ] <<<<< .. + +* Number of generators 1583366 + +.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26843.631883 s ] [ CPU TIME: 1901349.999889 s ] <<<<< .. + +* Number of selectors 1583366 +* Number of comb teeth 100 +* pt2_n_tasks_max 159 +* Number of tasks 1741603 +* Number of fragmented tasks 8719 +* Number of threads for PT2 72 +* Memory (Gb) 38.76225360043347 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3974332276 0.745E-03 0.6365349286 0.0181175454 2555.4344 + 4 -154.3961244518 0.155E-02 0.6291833967 0.0178767501 3184.9713 + 5 -154.3951184783 0.163E-02 0.6251174409 0.0176621342 3239.4352 + 6 -154.3942931923 0.160E-02 0.6198168973 0.0175386439 3466.1364 + 9 -154.3945967118 0.105E-02 0.6235769050 0.0175366306 3563.9074 + 10 -154.3943407926 0.951E-03 0.6227548549 0.0174766018 4122.0830 + 14 -154.3935614381 0.871E-03 0.6173494493 0.0173628354 4250.4033 + 15 -154.3932491225 0.870E-03 0.6153729798 0.0173101171 4264.2454 + 17 -154.3931324700 0.770E-03 0.6141397660 0.0173021336 4470.5943 + 18 -154.3929561104 0.747E-03 0.6130809982 0.0172724420 4638.6696 + 20 -154.3927530256 0.691E-03 0.6117622068 0.0172409860 4906.2230 + 21 -154.3927268066 0.658E-03 0.6115476956 0.0172368580 6214.5102 + 32 -154.3932157448 0.468E-03 0.6150615631 0.0173080851 6226.0751 + 34 -154.3931825079 0.444E-03 0.6147529585 0.0173067154 6303.6334 + 37 -154.3933220933 0.407E-03 0.6156931822 0.0173270547 6333.4303 + 38 -154.3933221954 0.396E-03 0.6155926888 0.0173306008 6901.5884 + 43 -154.3934705913 0.385E-03 0.6167035152 0.0173522792 7392.8248 + 44 -154.3934813441 0.383E-03 0.6166498652 0.0173566310 7552.2382 + 47 -154.3934757611 0.358E-03 0.6168555092 0.0173512145 7636.5057 + 50 -154.3934755552 0.345E-03 0.6168974566 0.0173489249 7691.1209 + 53 -154.3934658705 0.336E-03 0.6168786297 0.0173458509 8060.9563 + 63 -154.3935416260 0.297E-03 0.6173936388 0.0173582599 8080.2873 + 67 -154.3935348899 0.283E-03 0.6173381533 0.0173584814 8135.5543 + 68 -154.3935678500 0.280E-03 0.6174664083 0.0173659311 8370.8772 + 73 -154.3935427298 0.273E-03 0.6174370773 0.0173590671 9031.4125 + 79 -154.3934510489 0.263E-03 0.6166665682 0.0173488023 9038.6666 + 81 -154.3933869268 0.264E-03 0.6163049162 0.0173369449 9280.3363 + 91 -154.3933312851 0.257E-03 0.6158766662 0.0173300251 9406.9363 + 93 -154.3933677137 0.253E-03 0.6159355518 0.0173396788 9506.3923 + 98 -154.3933344110 0.244E-03 0.6157835617 0.0173338756 9608.0484 + 100 -154.3932739245 0.244E-03 0.6153617955 0.0173249237 9671.5463 + 101 -154.3932759505 0.242E-03 0.6153773071 0.0173250882 9810.4405 + 103 -154.3932191374 0.241E-03 0.6150235171 0.0173154370 9941.6154 + 107 -154.3932773174 0.232E-03 0.6155302377 0.0173221578 10060.4804 + 110 -154.3932563823 0.230E-03 0.6154617708 0.0173164789 10072.0674 + 111 -154.3932282906 0.230E-03 0.6152390337 0.0173127047 10131.3852 + 112 -154.3932290433 0.228E-03 0.6152503011 0.0173127375 10353.1153 + 114 -154.3932207138 0.224E-03 0.6151146594 0.0173126381 10426.1313 + 118 -154.3931870761 0.218E-03 0.6149557632 0.0173058605 10609.4264 + 119 -154.3932138713 0.218E-03 0.6151071833 0.0173106869 11093.4463 + 127 -154.3931843924 0.217E-03 0.6148260778 0.0173089561 11156.3713 + 134 -154.3931902541 0.211E-03 0.6151023207 0.0173048654 11518.7963 + 143 -154.3931966543 0.206E-03 0.6153061933 0.0173008451 11724.9903 + 145 -154.3932090505 0.204E-03 0.6153344853 0.0173039828 11741.9654 + 149 -154.3932354222 0.200E-03 0.6155739593 0.0173067428 11950.4314 + 151 -154.3932107892 0.197E-03 0.6153871065 0.0173031735 12028.6746 + 152 -154.3932014521 0.196E-03 0.6152811389 0.0173029072 12035.5380 + 153 -154.3932232795 0.196E-03 0.6154218105 0.0173063313 12087.9048 + 154 -154.3932089866 0.195E-03 0.6152988562 0.0173046665 12115.9960 + 156 -154.3932249911 0.193E-03 0.6153597351 0.0173084879 12159.0573 + 157 -154.3932419303 0.193E-03 0.6154345020 0.0173121175 12254.7277 + 159 -154.3932289181 0.191E-03 0.6153630627 0.0173095011 12267.8418 + 160 -154.3932209465 0.190E-03 0.6153178739 0.0173079603 12329.0416 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39182.430367 s ] [ CPU TIME: 2785082.812862 s ] <<<<< .. + +* Number of generators 1585764 + +.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39182.434193 s ] [ CPU TIME: 2785083.085159 s ] <<<<< .. + +* Number of selectors 1585764 +* Number of comb teeth 100 +* pt2_n_tasks_max 159 +* Number of tasks 1779606 +* Number of fragmented tasks 10860 +* Number of threads for PT2 72 +* Memory (Gb) 38.76237214460969 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2399289962 0.200E-02 0.6288655180 0.0181962695 2598.5854 + 4 -154.2405561129 0.140E-02 0.6316639061 0.0183317430 2942.8508 + 5 -154.2415015095 0.152E-02 0.6368648579 0.0185099716 3765.6298 + 6 -154.2423599380 0.152E-02 0.6417366718 0.0186746290 3853.0218 + 12 -154.2418921574 0.709E-03 0.6382879396 0.0186061858 4274.4728 + 13 -154.2416597565 0.693E-03 0.6368553073 0.0185643821 4492.9545 + 15 -154.2416654518 0.623E-03 0.6371108125 0.0185574286 5009.8989 + 19 -154.2413725656 0.787E-03 0.6348663087 0.0185182125 5432.2943 + 25 -154.2418300880 0.701E-03 0.6376820851 0.0185927439 5812.2748 + 27 -154.2418154965 0.653E-03 0.6378784992 0.0185848268 6403.8737 + 30 -154.2420311819 0.594E-03 0.6390625938 0.0186251627 6808.3578 + 34 -154.2423524016 0.556E-03 0.6411536133 0.0186742485 7129.3038 + 41 -154.2420883339 0.448E-03 0.6395949200 0.0186330205 7393.0972 + 42 -154.2419821750 0.443E-03 0.6390280090 0.0186134502 7679.3732 + 43 -154.2419833383 0.433E-03 0.6391542066 0.0186110055 7708.3725 + 44 -154.2419587248 0.414E-03 0.6387458178 0.0186133952 7730.7758 + 45 -154.2418894686 0.411E-03 0.6384934203 0.0185965626 7737.2996 + 47 -154.2418069111 0.394E-03 0.6381767768 0.0185758466 7843.2198 + 49 -154.2419300877 0.392E-03 0.6389023576 0.0185988654 7982.1241 + 53 -154.2419164590 0.356E-03 0.6390883287 0.0185883421 8287.0689 + 58 -154.2418511489 0.326E-03 0.6386414666 0.0185794354 8733.0758 + 60 -154.2419438495 0.322E-03 0.6392638492 0.0185936345 9590.0524 + 67 -154.2420834810 0.304E-03 0.6401086131 0.0186152163 10003.9971 + 97 -154.2423140000 0.272E-03 0.6417433736 0.0186463622 10246.0897 + 104 -154.2423090590 0.265E-03 0.6419535497 0.0186390264 10374.3147 + 106 -154.2423406799 0.267E-03 0.6421625065 0.0186426632 10541.6805 + 113 -154.2423110886 0.254E-03 0.6419192658 0.0186388824 10712.2578 + 115 -154.2423131568 0.253E-03 0.6419521954 0.0186390113 10907.3709 + 122 -154.2422364112 0.240E-03 0.6414163200 0.0186267470 10959.1128 + 123 -154.2422241811 0.238E-03 0.6413630544 0.0186239787 11138.5598 + 125 -154.2421836672 0.236E-03 0.6411097233 0.0186170229 11996.7038 + 143 -154.2421415678 0.211E-03 0.6407980319 0.0186105173 12574.1860 + 146 -154.2421207843 0.208E-03 0.6406925982 0.0186060488 12636.8868 + 147 -154.2421209162 0.206E-03 0.6407301037 0.0186051200 12643.7738 + 148 -154.2421041709 0.206E-03 0.6406222239 0.0186024348 12656.3093 + 152 -154.2420289609 0.205E-03 0.6402175832 0.0185886935 12684.7550 + 153 -154.2420249788 0.203E-03 0.6401989449 0.0185877808 12883.2208 + 155 -154.2419818383 0.201E-03 0.6399182572 0.0185807161 12946.5427 + 158 -154.2419387144 0.199E-03 0.6396693559 0.0185729367 13069.7631 +========== ================= =========== =============== =============== ================= + n_d = 2267962 + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.093389 + +.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52268.609759 s ] [ CPU TIME: 3722399.402839 s ] <<<<< .. + +* Number of generators 1596131 + +.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52268.613650 s ] [ CPU TIME: 3722399.682866 s ] <<<<< .. + +* Number of selectors 1596131 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.271155 +* Correlation ratio 0.8592248404939639 + +Summary at N_det = 1603692 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29371505 -154.13701374 +# Excit. (au) 0.00000000 0.15670131 +# Excit. (eV) 0.00000000 4.26406138 +# PT2 -0.09947093 0.00018439 -0.10491566 0.00019041 +# rPT2 -0.09777923 0.00018125 -0.10300251 0.00018693 +# +# E+PT2 -154.39318598 0.00018439 -154.24192940 0.00019041 +# E+rPT2 -154.39149428 0.00018125 -154.24001626 0.00018693 +# Excit. (au) 0.00000000 0.00026076 0.15125658 0.00026505 +# Excit. (eV) 0.00000000 0.00709576 4.11590269 0.00721247 +# ============ ============================= ============================= + + N_det = 1603692 + N_states = 2 + N_sop = 178132 + + * State 1 + < S^2 > = -7.154933175807441E-013 + E = -154.293715050645 + Variance = 0.615138102730915 + PT norm = 0.131534089177045 + PT2 = -9.947092852953163E-002 + rPT2 = -9.777922890965592E-002 + E+PT2 = -154.393185979175 +/- 1.843880983340572E-004 + E+rPT2 = -154.391494279555 +/- 1.812522145087774E-004 + + * State 2 + < S^2 > = 4.894616868238067E-011 + E = -154.137013744969 + Variance = 0.639527859769891 + PT norm = 0.136285585005889 + PT2 = -0.104915657933067 + rPT2 = -0.103002513890584 + E+PT2 = -154.241929402902 +/- 1.904056565611486E-004 + E+rPT2 = -154.240016258860 +/- 1.869335966734108E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156701305676279 4.26406138296807 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151256576272743 4.11590269156387 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151478020695350 4.12192850358144 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.202571780255 + Vee = 148.868722988335 + Vecp = 0.000000000000000E+000 + T = 154.201562104659 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.411888395809 + Vee = 148.240543162569 + Vecp = 0.000000000000000E+000 + T = 154.195759851655 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1120 -154.39557539 + -0.1341 -154.39200431 + -0.1654 -154.39157633 + -0.2026 -154.39279471 + -0.2507 -154.39518726 + -0.3147 -154.39733947 + -0.3866 -154.40035478 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1166 -154.24700038 0.14857501 4.04293356 + -0.1341 -154.24765798 0.14434633 3.92786530 + -0.1616 -154.24568453 0.14589180 3.96991975 + -0.2054 -154.24487251 0.14792220 4.02516971 + -0.2679 -154.24599601 0.14919125 4.05970222 + -0.3377 -154.24735844 0.14998103 4.08119327 + -0.3964 -154.24915787 0.15119691 4.11427905 + =========== =================== =================== =================== + +* Number of unique beta determinants 413800 +* Number of unique alpha determinants 413800 + +.. >>>>> [ RES MEM : 46.583389 GB ] [ VIRT MEM : 51.989044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52799.700398 s ] [ CPU TIME: 3758320.009321 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3856878 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.003498975187540 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2928944058 0.000335 0.263E-02 -154.1360648616 0.000421 0.311E-02 + 2 -154.3043008762 0.000018 0.292E-03 -154.1493167999 0.000025 0.361E-03 + 3 -154.3046974179 0.000003 0.467E-04 -154.1497746635 0.000004 0.650E-04 + 4 -154.3047767011 0.000001 0.415E-05 -154.1498743364 0.000001 0.799E-05 + 5 -154.3047903978 0.000000 0.677E-06 -154.1498962907 0.000000 0.321E-05 + 6 -154.3047925207 0.000000 0.119E-06 -154.1499024693 0.000000 0.767E-06 + 7 -154.3047929078 0.000000 0.243E-07 -154.1499045461 0.000000 0.163E-06 + 8 -154.3047929877 0.000000 0.565E-08 -154.1499050657 0.000000 0.431E-07 + 9 -154.3047930066 0.000000 0.144E-08 -154.1499051953 0.000000 0.984E-08 + 10 -154.3047930112 0.000000 0.336E-09 -154.1499052252 0.000000 0.212E-08 + 11 -154.3047930123 0.000000 0.775E-10 -154.1499052317 0.000000 0.488E-09 + 12 -154.3047930126 0.000000 0.169E-10 -154.1499052333 0.000000 0.128E-09 + 13 -154.3047930126 0.000000 0.357E-11 -154.1499052337 0.000000 0.339E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 51.045998 GB ] [ VIRT MEM : 56.623421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59652.673825 s ] [ CPU TIME: 4222436.957817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 46.908108 GB ] [ VIRT MEM : 52.311886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59653.293904 s ] [ CPU TIME: 4222443.810031 s ] <<<<< .. + +* Energy of state 1 -154.3047930126473 +* S^2 of state 1 0.3025951161595718E-11 +* Energy of state 2 -154.1499052337361 +* S^2 of state 2 0.1844255449479408E-09 +* Saved determinants 3856878 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.277627 + +.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59747.952196 s ] [ CPU TIME: 4223616.972448 s ] <<<<< .. + +* Number of generators 3835084 + +.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59747.961150 s ] [ CPU TIME: 4223617.607373 s ] <<<<< .. + +* Number of selectors 3835084 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3047930126473 +* PT2 Energy denominator -154.1499052337361 + +.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59752.574717 s ] [ CPU TIME: 4223763.492582 s ] <<<<< .. + +* Number of generators 3797779 + +.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59752.583017 s ] [ CPU TIME: 4223763.500807 s ] <<<<< .. + +* Number of selectors 3797779 +* Number of comb teeth 100 +* pt2_n_tasks_max 380 +* Number of tasks 4115469 +* Number of fragmented tasks 9186 +* Number of threads for PT2 72 +* Memory (Gb) 93.10776123154909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3934826657 0.169E-02 0.5596522502 0.0150787249 4310.6005 + 4 -154.3943673938 0.160E-02 0.5652516101 0.0152117801 4742.7786 + 5 -154.3937377615 0.129E-02 0.5610992434 0.0151017010 5384.3671 + 6 -154.3937790550 0.109E-02 0.5615342134 0.0151024622 6270.8286 + 8 -154.3928614146 0.101E-02 0.5581745667 0.0148987581 6330.3005 + 9 -154.3931375976 0.944E-03 0.5605014371 0.0149303983 7318.5007 + 10 -154.3930865066 0.844E-03 0.5609214109 0.0149056945 7748.5884 + 12 -154.3932850418 0.718E-03 0.5621922931 0.0149429383 8375.8067 + 19 -154.3933417690 0.537E-03 0.5625911264 0.0149465335 8829.9906 + 20 -154.3932601291 0.516E-03 0.5623404920 0.0149269100 10320.8145 + 27 -154.3932100984 0.434E-03 0.5616202078 0.0149227653 10373.1069 + 30 -154.3931624864 0.385E-03 0.5617415737 0.0149034574 10461.6565 + 32 -154.3932616513 0.372E-03 0.5624839854 0.0149150468 10795.1395 + 33 -154.3932289132 0.362E-03 0.5623248993 0.0149079535 11026.0099 + 34 -154.3931767935 0.364E-03 0.5620417942 0.0148989736 11911.3864 + 38 -154.3933138306 0.365E-03 0.5628132342 0.0149230451 12144.1425 + 39 -154.3933773739 0.362E-03 0.5632375915 0.0149334357 12229.4930 + 42 -154.3935276356 0.368E-03 0.5641626601 0.0149593404 13395.8735 + 46 -154.3935777699 0.342E-03 0.5641886481 0.0149748925 13577.7795 + 53 -154.3935047448 0.351E-03 0.5638720076 0.0149599753 13865.1216 + 56 -154.3935638470 0.334E-03 0.5641820404 0.0149705719 13915.3536 + 59 -154.3934112501 0.343E-03 0.5632566044 0.0149464777 14002.6166 + 60 -154.3933896427 0.338E-03 0.5632021758 0.0149410544 14121.4195 + 63 -154.3934211720 0.325E-03 0.5634943722 0.0149451328 14543.3675 + 70 -154.3936232512 0.311E-03 0.5646442107 0.0149808456 14586.4185 + 71 -154.3935712911 0.311E-03 0.5643680008 0.0149711826 14647.5649 + 73 -154.3935075614 0.307E-03 0.5639425523 0.0149624782 14677.8466 + 74 -154.3935084417 0.303E-03 0.5639025354 0.0149634709 14856.0135 + 75 -154.3935628181 0.304E-03 0.5642469948 0.0149720434 14955.1299 + 76 -154.3936119241 0.304E-03 0.5645067496 0.0149820375 15212.7725 + 78 -154.3936643769 0.296E-03 0.5647398956 0.0149928432 15689.2912 + 83 -154.3935154468 0.284E-03 0.5637423044 0.0149698477 15739.3065 + 84 -154.3935530780 0.283E-03 0.5639118442 0.0149770240 15963.7364 + 85 -154.3935873666 0.281E-03 0.5640978894 0.0149829443 16036.1076 + 86 -154.3935464949 0.281E-03 0.5638341925 0.0149762629 16111.5995 + 89 -154.3935249066 0.272E-03 0.5637569272 0.0149707037 16730.9940 + 91 -154.3935739868 0.266E-03 0.5640348187 0.0149792190 16787.7756 + 93 -154.3936186211 0.262E-03 0.5643078227 0.0149863891 16834.4725 + 98 -154.3936538516 0.251E-03 0.5644547282 0.0149945204 17119.6412 + 103 -154.3937350473 0.242E-03 0.5651379279 0.0150040615 17287.9395 + 104 -154.3937016222 0.242E-03 0.5649249543 0.0149984734 17934.4417 + 111 -154.3936556513 0.237E-03 0.5645529164 0.0149926648 18245.9076 + 114 -154.3937191367 0.233E-03 0.5649539709 0.0150030527 18564.4515 + 120 -154.3936696264 0.226E-03 0.5646656583 0.0149936794 18689.1875 + 124 -154.3937136338 0.216E-03 0.5648158506 0.0150036799 19853.7959 + 137 -154.3937905508 0.201E-03 0.5652958381 0.0150155425 19977.8304 + 140 -154.3937449668 0.200E-03 0.5650570824 0.0150067960 20090.2496 + 142 -154.3937435993 0.197E-03 0.5650550804 0.0150061175 20724.8002 + 153 -154.3937142560 0.186E-03 0.5648489096 0.0150020564 20907.4305 + 154 -154.3937158657 0.185E-03 0.5648321332 0.0150030506 21760.7175 + 161 -154.3936636247 0.177E-03 0.5643730435 0.0149974040 22551.1976 + 162 -154.3936704971 0.176E-03 0.5644062056 0.0149988205 22565.2827 + 177 -154.3937220326 0.170E-03 0.5649080615 0.0150036146 23022.3606 + 181 -154.3936951349 0.168E-03 0.5648046740 0.0149977254 23037.9791 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82815.242759 s ] [ CPU TIME: 5876785.465270 s ] <<<<< .. + +* Number of generators 3806075 + +.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82815.251102 s ] [ CPU TIME: 5876785.473536 s ] <<<<< .. + +* Number of selectors 3806075 +* Number of comb teeth 100 +* pt2_n_tasks_max 381 +* Number of tasks 4195815 +* Number of fragmented tasks 11657 +* Number of threads for PT2 72 +* Memory (Gb) 93.10820974875242 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2466017799 0.470E-03 0.6062658632 0.0165233100 8395.4564 + 18 -154.2421395620 0.100E-02 0.5775587663 0.0158350736 8818.5003 + 19 -154.2423034199 0.951E-03 0.5791119500 0.0158510485 9751.7224 + 23 -154.2423185092 0.819E-03 0.5796056670 0.0158437995 9780.8301 + 24 -154.2423627921 0.785E-03 0.5798197670 0.0158522173 10383.6785 + 28 -154.2423956416 0.672E-03 0.5800950163 0.0158582124 11270.7794 + 32 -154.2424077985 0.580E-03 0.5801806973 0.0158597957 13571.5412 + 41 -154.2423773622 0.476E-03 0.5799160177 0.0158531720 13909.7953 + 44 -154.2425335146 0.460E-03 0.5810108490 0.0158766574 13987.3464 + 45 -154.2425061410 0.450E-03 0.5808459660 0.0158728827 14415.0385 + 53 -154.2427589001 0.442E-03 0.5820398929 0.0159229690 15311.8383 + 63 -154.2427613011 0.383E-03 0.5819410053 0.0159256147 16112.9103 + 65 -154.2428239720 0.374E-03 0.5823932715 0.0159349352 16514.1333 + 70 -154.2427936604 0.362E-03 0.5823302122 0.0159267636 16621.9674 + 71 -154.2427615319 0.353E-03 0.5821759993 0.0159209529 16660.5200 + 79 -154.2427526913 0.319E-03 0.5820072845 0.0159224566 16718.0343 + 80 -154.2426842271 0.322E-03 0.5815866080 0.0159108098 16761.4125 + 81 -154.2426778564 0.318E-03 0.5815021290 0.0159117439 17025.9403 + 83 -154.2427332658 0.315E-03 0.5820697695 0.0159157913 17213.5818 + 86 -154.2427487443 0.316E-03 0.5821560137 0.0159183321 17277.6085 + 87 -154.2427484061 0.312E-03 0.5821525756 0.0159181409 17600.9342 + 90 -154.2427821218 0.301E-03 0.5822580801 0.0159273588 17618.9384 + 91 -154.2427710590 0.298E-03 0.5821979382 0.0159253331 17720.7165 + 93 -154.2427698355 0.296E-03 0.5822714203 0.0159234091 18109.5484 + 96 -154.2427099100 0.289E-03 0.5821346604 0.0159080230 18198.3383 + 98 -154.2426879941 0.284E-03 0.5819056228 0.0159059342 18414.6053 + 100 -154.2427051935 0.282E-03 0.5821809910 0.0159042631 18881.8094 + 104 -154.2426315709 0.278E-03 0.5816971047 0.0158927209 18905.1104 + 105 -154.2426667049 0.275E-03 0.5818439866 0.0159004209 19277.3713 + 109 -154.2426991813 0.269E-03 0.5819579441 0.0159088847 19690.3566 + 117 -154.2426701871 0.252E-03 0.5816439013 0.0159064667 19738.9245 + 119 -154.2426887311 0.248E-03 0.5817761655 0.0159089921 20587.3023 + 127 -154.2428077926 0.239E-03 0.5826447389 0.0159258526 21070.2481 + 134 -154.2428632971 0.230E-03 0.5828838364 0.0159376722 21115.4144 + 135 -154.2428975291 0.230E-03 0.5830823265 0.0159436957 21958.7292 + 144 -154.2428856249 0.223E-03 0.5831519009 0.0159377589 22152.7424 + 149 -154.2428190549 0.220E-03 0.5827467752 0.0159264969 22316.3005 + 151 -154.2428077817 0.217E-03 0.5826471658 0.0159251411 22389.4763 + 152 -154.2428218084 0.216E-03 0.5827378886 0.0159275782 23687.8233 + 167 -154.2428314844 0.201E-03 0.5826039906 0.0159323238 23881.0954 + 169 -154.2428446609 0.200E-03 0.5827170765 0.0159343703 24511.6893 + 177 -154.2428123922 0.196E-03 0.5826891863 0.0159248968 24817.4646 + 186 -154.2427356517 0.195E-03 0.5821001526 0.0159139161 25048.6594 + 190 -154.2427139941 0.192E-03 0.5819423612 0.0159110421 25154.5793 + 191 -154.2427276629 0.191E-03 0.5819908921 0.0159143982 25223.6848 + 192 -154.2427326797 0.190E-03 0.5819780408 0.0159163258 25615.0975 + 196 -154.2427222429 0.186E-03 0.5819531226 0.0159140253 25778.5933 + 198 -154.2427460496 0.185E-03 0.5821429233 0.0159171950 26175.5749 + 199 -154.2427536422 0.184E-03 0.5821664093 0.0159191907 26189.8703 + 206 -154.2428137783 0.178E-03 0.5825549862 0.0159288377 26194.0015 + 212 -154.2428690110 0.175E-03 0.5828568807 0.0159395336 26213.2096 + 214 -154.2428743960 0.176E-03 0.5828853771 0.0159406979 26268.4109 + 215 -154.2428579709 0.176E-03 0.5827762786 0.0159380088 26344.3636 + 216 -154.2428557906 0.175E-03 0.5827688486 0.0159373569 26435.2969 +========== ================= =========== =============== =============== ================= + n_d = 5454449 + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.277627 + +.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109278.059222 s ] [ CPU TIME: 7773350.007641 s ] <<<<< .. + +* Number of generators 3835084 + +.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109278.067429 s ] [ CPU TIME: 7773350.015761 s ] <<<<< .. + +* Number of selectors 3835084 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.392608 +* Correlation ratio 0.8740631955166015 + +Summary at N_det = 3856878 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.30479301 -154.14990523 +# Excit. (au) 0.00000000 0.15488778 +# Excit. (eV) 0.00000000 4.21471279 +# PT2 -0.08889725 0.00016046 -0.09293080 0.00017522 +# rPT2 -0.08758401 0.00015809 -0.09147333 0.00017247 +# +# E+PT2 -154.39369026 0.00016046 -154.24283603 0.00017522 +# E+rPT2 -154.39237703 0.00015809 -154.24137856 0.00017247 +# Excit. (au) 0.00000000 0.00022692 0.15085423 0.00023759 +# Excit. (eV) 0.00000000 0.00617494 4.10495439 0.00646522 +# ============ ============================= ============================= + + N_det = 3856878 + N_states = 2 + N_sop = 342566 + + * State 1 + < S^2 > = 3.025951161595718E-012 + E = -154.304793012647 + Variance = 0.564888306389383 + PT norm = 0.122450031810857 + PT2 = -8.889725056549830E-002 + rPT2 = -8.758401494414425E-002 + E+PT2 = -154.393690263213 +/- 1.604601260263565E-004 + E+rPT2 = -154.392377027591 +/- 1.580897270324133E-004 + + * State 2 + < S^2 > = 1.844255449479408E-010 + E = -154.149905233736 + Variance = 0.582673315871500 + PT norm = 0.126227084807846 + PT2 = -9.293079568961218E-002 + rPT2 = -9.147332585620591E-002 + E+PT2 = -154.242836029426 +/- 1.752218389767681E-004 + E+rPT2 = -154.241378559592 +/- 1.724737666874101E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.154887778911188 4.21471278684357 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150854233787075 4.10495439060069 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150998467999131 4.10887920495419 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.194601004688 + Vee = 148.835021904829 + Vecp = 0.000000000000000E+000 + T = 154.216214450595 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.471335635301 + Vee = 148.253399367023 + Vecp = 0.000000000000000E+000 + T = 154.229459397926 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0978 -154.39996045 + -0.1120 -154.39746347 + -0.1341 -154.39404404 + -0.1654 -154.39285847 + -0.2026 -154.39340516 + -0.2507 -154.39518411 + -0.3147 -154.39697482 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1030 -154.25218714 0.14777331 4.02111811 + -0.1166 -154.24952142 0.14794205 4.02570974 + -0.1341 -154.24882650 0.14521754 3.95157219 + -0.1616 -154.24690287 0.14595560 3.97165582 + -0.2054 -154.24577071 0.14763445 4.01733952 + -0.2679 -154.24639283 0.14879128 4.04881844 + -0.3377 -154.24744695 0.14952787 4.06886223 + =========== =================== =================== =================== + +* Number of unique beta determinants 831325 +* Number of unique alpha determinants 831325 + +.. >>>>> [ RES MEM : 54.683533 GB ] [ VIRT MEM : 61.459026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111723.680596 s ] [ CPU TIME: 7938078.689818 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 9262910 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.07836394757032 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3005713266 0.002060 0.342E-02 -154.1481169107 0.000588 0.312E-02 + 2 -154.3135925257 0.000135 0.379E-03 -154.1608178311 0.000044 0.414E-03 + 3 -154.3141997730 0.000028 0.593E-04 -154.1613583726 0.000009 0.667E-04 + 4 -154.3143033128 0.000004 0.585E-05 -154.1614632212 0.000003 0.843E-05 + 5 -154.3143200855 0.000001 0.101E-05 -154.1614846189 0.000001 0.294E-05 + 6 -154.3143229745 0.000000 0.166E-06 -154.1614902131 0.000000 0.653E-06 + 7 -154.3143235642 0.000000 0.399E-07 -154.1614920350 0.000000 0.164E-06 + 8 -154.3143237046 0.000000 0.990E-08 -154.1614925793 0.000000 0.535E-07 + 9 -154.3143237382 0.000000 0.248E-08 -154.1614927495 0.000000 0.162E-07 + 10 -154.3143237465 0.000000 0.591E-09 -154.1614927986 0.000000 0.416E-08 + 11 -154.3143237486 0.000000 0.159E-09 -154.1614928114 0.000000 0.112E-08 + 12 -154.3143237492 0.000000 0.434E-10 -154.1614928150 0.000000 0.310E-09 + 13 -154.3143237493 -0.000000 0.127E-10 -154.1614928160 0.000000 0.874E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.412910 GB ] [ VIRT MEM : 72.604038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143344.402234 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 55.198814 GB ] [ VIRT MEM : 61.974628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143345.775371 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3143237493018 +* S^2 of state 1 -0.6324285996602456E-11 +* Energy of state 2 -154.1614928159771 +* S^2 of state 2 0.2147634033609718E-09 +* Saved determinants 9262910 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.398112 + +.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143571.130896 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9198673 + +.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143571.151765 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9198673 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3143237493018 +* PT2 Energy denominator -154.1614928159771 + +.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143583.952461 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9087608 + +.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143583.972114 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9087608 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9413312 +* Number of fragmented tasks 9578 +* Number of threads for PT2 34 +* Memory (Gb) 108.0342710843682 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3935345501 0.847E-03 0.5184406716 0.0129254711 8066.2279 + 4 -154.3941506635 0.838E-03 0.5228028861 0.0130194609 8979.2622 + 5 -154.3951736112 0.124E-02 0.5276916742 0.0132339434 9448.6667 + 6 -154.3955863228 0.109E-02 0.5300762942 0.0133014841 10674.8163 + 7 -154.3958307767 0.948E-03 0.5320497383 0.0133265288 11557.9273 + 8 -154.3956863659 0.845E-03 0.5318304327 0.0132946571 12317.6696 + 9 -154.3951473456 0.935E-03 0.5284213898 0.0132068223 13361.1784 + 12 -154.3946638469 0.724E-03 0.5252362503 0.0131341294 14840.1705 + 14 -154.3945246889 0.704E-03 0.5241707238 0.0131175467 15608.0574 + 15 -154.3944444564 0.651E-03 0.5233368156 0.0131109724 16187.4799 + 18 -154.3943620882 0.604E-03 0.5222623419 0.0131088893 17513.3114 + 20 -154.3941779062 0.557E-03 0.5213959277 0.0130765324 18573.0619 + 23 -154.3942706031 0.520E-03 0.5217397476 0.0130952573 18928.9338 + 24 -154.3943972369 0.514E-03 0.5226143471 0.0131133961 18996.9194 + 25 -154.3942541168 0.513E-03 0.5214920757 0.0130954072 19625.0832 + 27 -154.3945572493 0.507E-03 0.5234349247 0.0131452496 20412.8987 + 28 -154.3947547691 0.527E-03 0.5246222495 0.0131783763 22099.1772 + 30 -154.3947075967 0.498E-03 0.5243498333 0.0131703981 22158.3110 + 31 -154.3947643984 0.485E-03 0.5249229976 0.0131760884 22370.9387 + 32 -154.3946648508 0.480E-03 0.5244507037 0.0131555187 23123.8360 + 34 -154.3946113788 0.460E-03 0.5243059493 0.0131432529 23352.9441 + 35 -154.3946832062 0.462E-03 0.5246538758 0.0131560595 23605.0210 + 36 -154.3947029948 0.450E-03 0.5250150740 0.0131533148 24209.5536 + 37 -154.3945846672 0.443E-03 0.5240546589 0.0131395516 24213.7396 + 38 -154.3945160842 0.436E-03 0.5234528925 0.0131316344 24378.7167 + 39 -154.3946151126 0.434E-03 0.5238471324 0.0131531906 24727.4362 + 40 -154.3945510680 0.428E-03 0.5234761921 0.0131421691 25855.9152 + 42 -154.3945172486 0.410E-03 0.5233015183 0.0131356203 26378.5476 + 44 -154.3943746464 0.405E-03 0.5222713691 0.0131140101 27935.3241 + 50 -154.3943591016 0.388E-03 0.5224648140 0.0131047141 28201.2983 + 53 -154.3943485541 0.374E-03 0.5223128445 0.0131047965 28612.3662 + 54 -154.3942633043 0.385E-03 0.5217535486 0.0130909509 28879.7987 + 57 -154.3942599619 0.363E-03 0.5217320213 0.0130898122 28923.7730 + 58 -154.3943009786 0.359E-03 0.5220607916 0.0130945951 29294.5189 + 60 -154.3942951569 0.350E-03 0.5220102027 0.0130939005 29511.2556 + 61 -154.3941996565 0.357E-03 0.5213553571 0.0130804042 29683.5372 + 62 -154.3941949140 0.351E-03 0.5212822486 0.0130802997 29949.8572 + 63 -154.3941527257 0.342E-03 0.5210780710 0.0130721050 30215.6797 + 65 -154.3941265693 0.341E-03 0.5209749225 0.0130672393 30337.9125 + 67 -154.3940179766 0.333E-03 0.5203644246 0.0130477226 30446.0459 + 68 -154.3939974434 0.329E-03 0.5201660920 0.0130462588 30725.5048 + 69 -154.3939899319 0.324E-03 0.5202352027 0.0130428309 31573.7212 + 72 -154.3939852641 0.308E-03 0.5203837153 0.0130384357 32272.1709 + 77 -154.3940981204 0.296E-03 0.5208187595 0.0130636130 32351.0618 + 78 -154.3941203969 0.293E-03 0.5210466849 0.0130652729 32837.0005 + 79 -154.3941281134 0.289E-03 0.5210694732 0.0130667069 33082.6026 + 80 -154.3941513450 0.286E-03 0.5212162675 0.0130704169 33560.8545 + 83 -154.3941059672 0.280E-03 0.5207918546 0.0130670227 34107.3568 + 85 -154.3941243650 0.275E-03 0.5209710977 0.0130679853 34269.7313 + 87 -154.3941123226 0.269E-03 0.5207738256 0.0130684227 34737.1424 + 89 -154.3940506755 0.267E-03 0.5203573759 0.0130600177 34877.1600 + 90 -154.3940525391 0.265E-03 0.5203628311 0.0130608908 34984.0070 + 91 -154.3940341837 0.262E-03 0.5202900648 0.0130568429 35418.5177 + 93 -154.3940727672 0.259E-03 0.5205331980 0.0130633055 35696.1527 + 94 -154.3940470274 0.255E-03 0.5202986579 0.0130613429 36053.9227 + 98 -154.3940710787 0.245E-03 0.5204879535 0.0130643261 36170.8528 + 100 -154.3940860734 0.248E-03 0.5205216967 0.0130679303 36537.8410 + 102 -154.3940776906 0.242E-03 0.5204552488 0.0130668591 37114.8203 + 105 -154.3942046969 0.249E-03 0.5210714277 0.0130922966 38103.8350 + 112 -154.3940922039 0.238E-03 0.5204340479 0.0130719282 38312.6444 + 114 -154.3941024837 0.234E-03 0.5204383925 0.0130747425 38608.8315 + 115 -154.3940646764 0.235E-03 0.5202070764 0.0130682326 39156.9364 + 121 -154.3941049421 0.242E-03 0.5204132979 0.0130756230 39167.7178 + 122 -154.3941287283 0.241E-03 0.5205220793 0.0130803597 39279.0910 + 123 -154.3941140704 0.239E-03 0.5203740958 0.0130791335 39808.7647 + 124 -154.3941517897 0.238E-03 0.5206633721 0.0130840676 40226.2036 + 125 -154.3941865183 0.238E-03 0.5209173483 0.0130888246 40282.4612 + 126 -154.3941688853 0.237E-03 0.5207301531 0.0130875136 40543.1587 + 128 -154.3942056291 0.235E-03 0.5209762122 0.0130935646 40743.9342 + 129 -154.3941909178 0.234E-03 0.5208937110 0.0130908578 41034.5850 + 132 -154.3941851180 0.231E-03 0.5208005783 0.0130908586 41393.9588 + 136 -154.3941615382 0.226E-03 0.5205824784 0.0130883384 41816.4395 + 138 -154.3941739299 0.223E-03 0.5206237999 0.0130914018 42024.0420 + 139 -154.3941930220 0.219E-03 0.5208415977 0.0130920946 42260.0177 + 141 -154.3942506684 0.227E-03 0.5211666585 0.0131023102 42660.0116 + 143 -154.3942323279 0.224E-03 0.5210295961 0.0130999682 42681.9681 + 144 -154.3942117309 0.224E-03 0.5208759158 0.0130970306 42832.5025 + 145 -154.3942529492 0.222E-03 0.5211877262 0.0131024885 43046.3656 + 146 -154.3942629264 0.221E-03 0.5211995760 0.0131051569 43135.1037 + 147 -154.3942397329 0.221E-03 0.5210213801 0.0131020013 43236.8848 + 148 -154.3942517280 0.220E-03 0.5210916140 0.0131041437 43642.4197 + 149 -154.3942492937 0.218E-03 0.5210621482 0.0131038994 43671.0702 + 150 -154.3942447140 0.217E-03 0.5210075307 0.0131037362 43802.8779 + 152 -154.3942570526 0.216E-03 0.5210937216 0.0131054838 44200.8239 + 153 -154.3942924327 0.218E-03 0.5213015489 0.0131117625 44294.7169 + 154 -154.3943243736 0.219E-03 0.5214979841 0.0131169512 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+* Number of tasks 9531874 +* Number of fragmented tasks 12425 +* Number of threads for PT2 33 +* Memory (Gb) 104.9982332161814 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2429162968 0.229E-02 0.5279396322 0.0134794755 9262.9039 + 4 -154.2429061649 0.152E-02 0.5264163350 0.0135031545 9617.9314 + 5 -154.2429772515 0.116E-02 0.5256726377 0.0135470417 10437.9983 + 6 -154.2431892792 0.951E-03 0.5294102512 0.0135153888 12474.6107 + 7 -154.2434069707 0.829E-03 0.5308021979 0.0135533698 12853.9057 + 8 -154.2431142062 0.769E-03 0.5297581374 0.0134916749 14011.6448 + 9 -154.2433327913 0.703E-03 0.5301305863 0.0135459667 14493.3188 + 10 -154.2430833852 0.677E-03 0.5287617491 0.0135001193 15706.8691 + 12 -154.2428456371 0.616E-03 0.5273682744 0.0134587978 17863.5002 + 15 -154.2434139110 0.604E-03 0.5310626223 0.0135526168 18682.2236 + 18 -154.2437711116 0.551E-03 0.5329167521 0.0136191363 19365.1313 + 19 -154.2436849611 0.484E-03 0.5325579542 0.0136039675 19844.8354 + 20 -154.2436110807 0.465E-03 0.5318281709 0.0135988485 20810.1420 + 22 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================= + n_d = 13099732 + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.398112 + +.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271699.580787 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9198673 + +.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271699.600487 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9198673 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7797946 1.282389 + # Total weight 0.7797946 1.367968 +* Correlation ratio 0.8867340759188889 + +Summary at N_det = 9262910 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.31432375 -154.16149282 +# Excit. (au) 0.00000000 0.15283093 +# Excit. (eV) 0.00000000 4.15874315 +# PT2 -0.07989699 0.00015294 -0.08228385 0.00016062 +# rPT2 -0.07886372 0.00015096 -0.08117555 0.00015845 +# +# E+PT2 -154.39422074 0.00015294 -154.24377667 0.00016062 +# E+rPT2 -154.39318747 0.00015096 -154.24266837 0.00015845 +# Excit. (au) 0.00000000 0.00021629 0.15044407 0.00022179 +# Excit. (eV) 0.00000000 0.00588557 4.09379326 0.00603510 +# ============ ============================= ============================= + + N_det = 9262910 + N_states = 2 + N_sop = 679231 + + * State 1 + < S^2 > = -6.324285996602456E-012 + E = -154.314323749302 + Variance = 0.520831515141700 + PT norm = 0.114463638662842 + PT2 = -7.989698582113113E-002 + rPT2 = -7.886371931883780E-002 + E+PT2 = -154.394220735123 +/- 1.529405834704241E-004 + E+rPT2 = -154.393187468621 +/- 1.509626817997031E-004 + + * State 2 + < S^2 > = 2.147634033609718E-010 + E = -154.161492815977 + Variance = 0.531980220539726 + PT norm = 0.116846374341055 + PT2 = -8.228384912571440E-002 + rPT2 = -8.117555319382939E-002 + E+PT2 = -154.243776665103 +/- 1.606178994714248E-004 + E+rPT2 = -154.242668369171 +/- 1.584545081563184E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152830933324708 4.15874314575993 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150444070020125 4.09379326165033 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150519099449724 4.09583491721893 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187724495655 + Vee = 148.805450351011 + Vecp = 0.000000000000000E+000 + T = 154.229378758726 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.514412472336 + Vee = 148.257034715802 + Vecp = 0.000000000000000E+000 + T = 154.257313303941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0876 -154.40051685 + -0.0978 -154.40022965 + -0.1120 -154.39849240 + -0.1341 -154.39551733 + -0.1654 -154.39400960 + -0.2026 -154.39411142 + -0.2507 -154.39542912 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0915 -154.25283571 0.14768114 4.01861003 + -0.1030 -154.25251274 0.14771691 4.01958338 + -0.1166 -154.25076584 0.14772656 4.01984613 + -0.1341 -154.24983180 0.14568553 3.96430686 + -0.1616 -154.24800867 0.14600093 3.97288933 + -0.2054 -154.24668725 0.14742417 4.01161758 + -0.2679 -154.24691869 0.14851043 4.04117615 + =========== =================== =================== =================== + +* Number of unique beta determinants 1643622 +* Number of unique alpha determinants 1643622 + +.. >>>>> [ RES MEM : 71.304237 GB ] [ VIRT MEM : 81.048855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 283233.605080 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 22152680 +* Number of threads for diagonalization 72 +* Memory(Gb) 36.87972166761756 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3092691023 0.001483 0.427E-02 -154.1587910924 0.002188 0.359E-02 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 83.825161 GB ] [ VIRT MEM : 106.441719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294690.281854 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 71.116413 GB ] [ VIRT MEM : 80.857227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294691.615896 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3092691022736 +* S^2 of state 1 0.1482634877864326E-02 +* Energy of state 2 -154.1587910923836 +* S^2 of state 2 0.2188369835556211E-02 +* Saved determinants 22152680 +Wall time: 82:00:37 + diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.restart.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.restart.out new file mode 100644 index 0000000..f5596c2 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.restart.out @@ -0,0 +1,1155 @@ +Date: 05/03/2021 10:29:18 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.33:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010844 s ] [ CPU TIME: 0.775554 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020336 s ] [ CPU TIME: 1.333994 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059730 s ] [ CPU TIME: 3.653320 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083761 s ] [ CPU TIME: 5.130526 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114075 s ] [ CPU TIME: 6.973691 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117646 s ] [ CPU TIME: 7.199429 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146554 s ] [ CPU TIME: 9.037973 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153157 s ] [ CPU TIME: 9.344879 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157264 s ] [ CPU TIME: 9.620434 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158372 s ] [ CPU TIME: 9.698268 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.372494 s ] [ CPU TIME: 21.749359 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036613 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376244 s ] [ CPU TIME: 22.004929 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.390194 s ] [ CPU TIME: 22.951678 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.392625 s ] [ CPU TIME: 23.117269 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8039.60849600000 s + wall time : 127.908895969391 s ( x 62.8541778511161 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645981 GB ] [ VIRT MEM : 13.285618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.241713 s ] [ CPU TIME: 8052.123815 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 22.81250 % in 94.4237120151520 s 10671.7891731262 MB + 36.56250 % in 168.260272026062 s 11177.5631942749 MB + 59.37500 % in 261.578640937805 s 11115.1976623535 MB + 86.87500 % in 342.193333148956 s 10926.3374748230 MB + Molecular integrals provided: + Size of MO map 10828.4346427917 MB + Number of MO integrals: 560270739 + cpu time : 24227.3469990000 s + wall time : 372.686296939850 s ( x 65.0073458507389 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.763505 s ] [ CPU TIME: 32277.295287 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.768776 s ] [ CPU TIME: 32277.648109 s ] <<<<< .. + +* Number of determinants 22152680 +* Dimension of the psi arrays 22152680 + Read psi_coef 22152680 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.179340 s ] [ CPU TIME: 33347.362786 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.179842 s ] [ CPU TIME: 33347.363157 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 25.494057 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.897762 s ] [ CPU TIME: 38466.736886 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.956102 s ] [ CPU TIME: 38467.968545 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.956742 s ] [ CPU TIME: 38468.012080 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.224052 GB ] [ VIRT MEM : 33.930984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.116703 s ] [ CPU TIME: 38573.461900 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198231 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.147830 s ] [ CPU TIME: 38575.517337 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.148468 s ] [ CPU TIME: 38575.563029 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.149966 s ] [ CPU TIME: 38575.667277 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.150633 s ] [ CPU TIME: 38575.715118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.151986 s ] [ CPU TIME: 38575.809723 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 1643622 +* Number of unique alpha determinants 1643622 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.717158 s ] [ CPU TIME: 38970.168809 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.732224 s ] [ CPU TIME: 38971.206955 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.790878 s ] [ CPU TIME: 38975.293632 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.791558 s ] [ CPU TIME: 38975.340871 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.804248 s ] [ CPU TIME: 38976.233692 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.827532 s ] [ CPU TIME: 38977.882654 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.736646 s ] [ CPU TIME: 835661.879947 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.791062 s ] [ CPU TIME: 835661.880907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.826478 s ] [ CPU TIME: 835661.882048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.826680 s ] [ CPU TIME: 835661.882193 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.854478 s ] [ CPU TIME: 835661.883026 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.099991 s ] [ CPU TIME: 835697.223077 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.113332 s ] [ CPU TIME: 835697.223610 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1404063 + +.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.625030 s ] [ CPU TIME: 835733.836480 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.675900 s ] [ CPU TIME: 835737.440154 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 40.365891 GB ] [ VIRT MEM : 52.085777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.245501 s ] [ CPU TIME: 835748.062037 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.910614 s ] [ CPU TIME: 835795.778382 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.953387 s ] [ CPU TIME: 835798.808661 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.967088 s ] [ CPU TIME: 835799.779465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.967372 s ] [ CPU TIME: 835799.800218 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 22152680 +* Number of threads for diagonalization 72 +* Memory(Gb) 36.87972166761756 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3092691023 0.001483 0.427E-02 -154.1587910945 0.002188 0.359E-02 + 2 -154.3225684663 0.000148 0.521E-03 -154.1720467679 0.000281 0.482E-03 + 3 -154.3235742169 0.000030 0.667E-04 -154.1727970546 0.000073 0.550E-04 + 4 -154.3237385580 0.000006 0.973E-05 -154.1729177649 0.000019 0.810E-05 + 5 -154.3237667923 0.000001 0.167E-05 -154.1729408821 0.000004 0.223E-05 + 6 -154.3237717960 0.000000 0.292E-06 -154.1729465054 0.000001 0.594E-06 + 7 -154.3237727870 0.000000 0.585E-07 -154.1729483640 0.000000 0.188E-06 + 8 -154.3237729982 0.000000 0.141E-07 -154.1729489657 0.000000 0.578E-07 + 9 -154.3237730479 0.000000 0.351E-08 -154.1729491499 0.000000 0.202E-07 + 10 -154.3237730602 0.000000 0.101E-08 -154.1729492113 0.000000 0.599E-08 + 11 -154.3237730636 0.000000 0.281E-09 -154.1729492307 0.000000 0.168E-08 + 12 -154.3237730646 0.000000 0.766E-10 -154.1729492364 0.000000 0.493E-09 + 13 -154.3237730648 0.000000 0.217E-10 -154.1729492380 0.000000 0.146E-09 + 14 -154.3237730649 -0.000000 0.552E-11 -154.1729492385 0.000000 0.393E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 66.022968 GB ] [ VIRT MEM : 77.694660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173660.629727 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.440277 GB ] [ VIRT MEM : 52.110168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173663.093204 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3237730649148 +* S^2 of state 1 -0.1235748733453803E-10 +* Energy of state 2 -154.1729492385172 +* S^2 of state 2 0.1113671940842303E-09 +* Saved determinants 22152680 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174211.789088 s ] [ CPU TIME: ************** s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.071104 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174211.864921 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.809561 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.812743 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21979337 + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.860853 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21979337 +* Number of comb teeth 100 +* Number of core MOs 4 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3237730649148 +* PT2 Energy denominator -154.1729492385172 + +.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174252.632958 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21681882 + +.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174252.677850 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21681882 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 22013539 +* Number of fragmented tasks 9929 +* Number of threads for PT2 23 +* Memory (Gb) 112.8176743616909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 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0.0113653024 ********** + 347 -154.3951015438 0.142E-03 0.4780909510 0.0113632420 ********** +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321062.874714 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21805517 + +.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321062.919935 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21805517 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 22222591 +* Number of fragmented tasks 13113 +* Number of threads for PT2 22 +* Memory (Gb) 108.4118082023785 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0117372467 ********** + 286 -154.2459525378 0.198E-03 0.4862182773 0.0117406557 ********** + 287 -154.2459496252 0.198E-03 0.4861816902 0.0117407722 ********** + 289 -154.2459765126 0.197E-03 0.4862980661 0.0117466888 ********** + 292 -154.2459536855 0.195E-03 0.4861816848 0.0117421996 ********** + 293 -154.2459528394 0.195E-03 0.4861708470 0.0117420450 ********** + 294 -154.2459580824 0.194E-03 0.4861787785 0.0117434222 ********** + 297 -154.2459619112 0.193E-03 0.4862195971 0.0117437325 ********** + 298 -154.2459665344 0.193E-03 0.4862224083 0.0117450498 ********** + 299 -154.2459470641 0.193E-03 0.4860842258 0.0117421054 ********** + 301 -154.2459567722 0.192E-03 0.4861596654 0.0117433611 ********** + 302 -154.2459608466 0.191E-03 0.4861681274 0.0117444830 ********** + 305 -154.2459697819 0.190E-03 0.4862007241 0.0117462586 ********** + 306 -154.2459437549 0.188E-03 0.4860497551 0.0117415515 ********** + 307 -154.2459400538 0.187E-03 0.4860185106 0.0117410674 ********** + 310 -154.2459424858 0.186E-03 0.4860202623 0.0117416878 ********** + 312 -154.2459345050 0.185E-03 0.4860034330 0.0117395687 ********** + 320 -154.2459546921 0.183E-03 0.4860809924 0.0117435397 ********** + 322 -154.2459467297 0.183E-03 0.4860146682 0.0117424415 ********** + 324 -154.2459563940 0.182E-03 0.4860816168 0.0117440366 ********** + 325 -154.2459580068 0.181E-03 0.4860779338 0.0117445883 ********** + 328 -154.2459740741 0.179E-03 0.4862884665 0.0117443031 ********** + 329 -154.2459699438 0.179E-03 0.4862605526 0.0117436639 ********** + 331 -154.2459592735 0.178E-03 0.4862374335 0.0117409113 ********** + 332 -154.2459502465 0.178E-03 0.4861831046 0.0117393731 ********** + 335 -154.2459422652 0.177E-03 0.4861101364 0.0117384300 ********** + 337 -154.2459273231 0.177E-03 0.4860190024 0.0117359119 ********** + 338 -154.2459523695 0.178E-03 0.4861738622 0.0117399992 ********** + 340 -154.2459664942 0.177E-03 0.4862908653 0.0117418850 ********** + 342 -154.2459869042 0.178E-03 0.4863983805 0.0117457170 ********** + 343 -154.2459705619 0.178E-03 0.4862837421 0.0117432258 ********** + 344 -154.2459674881 0.177E-03 0.4862660941 0.0117426726 ********** + 346 -154.2459420437 0.177E-03 0.4861038978 0.0117384243 ********** + 347 -154.2459319252 0.177E-03 0.4860584205 0.0117363810 ********** + 348 -154.2459377881 0.177E-03 0.4860836440 0.0117373977 ********** + 350 -154.2459121033 0.178E-03 0.4859283062 0.0117330905 ********** + 351 -154.2459070160 0.177E-03 0.4859077822 0.0117319962 ********** + 352 -154.2459062143 0.177E-03 0.4859104932 0.0117317168 ********** + 353 -154.2459013975 0.176E-03 0.4858802951 0.0117308944 ********** + 356 -154.2458993571 0.175E-03 0.4858580768 0.0117307764 ********** + 357 -154.2458820851 0.176E-03 0.4857609309 0.0117277021 ********** + 359 -154.2458929769 0.175E-03 0.4858401931 0.0117294238 ********** + 360 -154.2458890777 0.174E-03 0.4857928370 0.0117292449 ********** + 362 -154.2458835106 0.174E-03 0.4857704775 0.0117280816 ********** + 363 -154.2458855022 0.173E-03 0.4857866743 0.0117281998 ********** + 364 -154.2458759631 0.173E-03 0.4857194245 0.0117267621 ********** + 367 -154.2458668226 0.172E-03 0.4856624194 0.0117254332 ********** + 368 -154.2458682907 0.171E-03 0.4856787487 0.0117255238 ********** + 369 -154.2458809498 0.171E-03 0.4857470631 0.0117278867 ********** + 370 -154.2458944054 0.171E-03 0.4858210770 0.0117303962 ********** + 371 -154.2458612696 0.170E-03 0.4855720874 0.0117256983 ********** + 372 -154.2458510368 0.170E-03 0.4855269668 0.0117235910 ********** + 373 -154.2458462096 0.169E-03 0.4854953377 0.0117228050 ********** + 375 -154.2458405267 0.169E-03 0.4854925728 0.0117211213 ********** + 377 -154.2458451437 0.169E-03 0.4855390028 0.0117216753 ********** + 378 -154.2458508455 0.168E-03 0.4855610696 0.0117228239 ********** + 379 -154.2458456447 0.168E-03 0.4855446254 0.0117216147 ********** + 380 -154.2458446170 0.167E-03 0.4855405794 0.0117214192 ********** + 381 -154.2458386735 0.167E-03 0.4854949572 0.0117206025 ********** + 382 -154.2458368789 0.167E-03 0.4854695707 0.0117205881 ********** + 383 -154.2458380889 0.166E-03 0.4854426560 0.0117215692 ********** + 384 -154.2458525269 0.166E-03 0.4855172849 0.0117243114 ********** + 385 -154.2458487526 0.166E-03 0.4855102838 0.0117234140 ********** + 386 -154.2458480415 0.166E-03 0.4855063095 0.0117232505 ********** + 387 -154.2458479152 0.165E-03 0.4854969841 0.0117233300 ********** + 388 -154.2458432486 0.165E-03 0.4854778491 0.0117223162 ********** + 389 -154.2458481709 0.165E-03 0.4854977690 0.0117233622 ********** + 390 -154.2458390474 0.164E-03 0.4854307901 0.0117220646 ********** + 392 -154.2458334720 0.164E-03 0.4853975985 0.0117212168 ********** + 393 -154.2458384321 0.163E-03 0.4854412887 0.0117217380 ********** + 398 -154.2458097149 0.161E-03 0.4851677470 0.0117190417 ********** + 401 -154.2457960695 0.160E-03 0.4850847940 0.0117168082 ********** + 402 -154.2457956719 0.159E-03 0.4850638760 0.0117171226 ********** + 403 -154.2457941735 0.159E-03 0.4850602125 0.0117167792 ********** + 404 -154.2457915573 0.158E-03 0.4850499934 0.0117162474 ********** + 406 -154.2457882585 0.158E-03 0.4850518791 0.0117151696 ********** + 407 -154.2457782552 0.158E-03 0.4849793849 0.0117136263 ********** + 413 -154.2457395473 0.157E-03 0.4847508275 0.0117069104 ********** + 415 -154.2457373899 0.156E-03 0.4847461797 0.0117063590 ********** + 416 -154.2457426391 0.156E-03 0.4847685473 0.0117074758 ********** + 420 -154.2457189319 0.155E-03 0.4846069057 0.0117034406 ********** + 424 -154.2457117980 0.154E-03 0.4845531811 0.0117024180 ********** + 425 -154.2457165892 0.153E-03 0.4845928522 0.0117030108 ********** + 426 -154.2457164942 0.153E-03 0.4846014410 0.0117027626 ********** + 427 -154.2457137602 0.153E-03 0.4845842801 0.0117022778 ********** + 428 -154.2457131372 0.152E-03 0.4845771574 0.0117022896 ********** + 430 -154.2457040815 0.152E-03 0.4845351818 0.0117004587 ********** + 437 -154.2457040769 0.150E-03 0.4845410037 0.0117004103 ********** + 440 -154.2456786474 0.150E-03 0.4843951680 0.0116960735 ********** + 446 -154.2456648659 0.148E-03 0.4843414502 0.0116932376 ********** + 452 -154.2456448386 0.146E-03 0.4842562880 0.0116891473 ********** + 454 -154.2456430585 0.145E-03 0.4842388728 0.0116889554 ********** + 455 -154.2456360111 0.145E-03 0.4841804174 0.0116880633 ********** +========== ================= =========== =============== =============== ================= + n_d = 31328620 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.071104 + +.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532215.195408 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21979337 + +.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532215.242473 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21979337 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9632800 1.038120 + # Total weight 0.9632800 1.111934 +* Correlation ratio 0.8988838515122751 + +Summary at N_det = 22152680 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.32377306 -154.17294924 +# Excit. (au) 0.00000000 0.15082383 +# Excit. (eV) 0.00000000 4.10412696 +# PT2 -0.07131664 0.00014194 -0.07268677 0.00014523 +# rPT2 -0.07051553 0.00014035 -0.07184702 0.00014355 +# +# E+PT2 -154.39508971 0.00014194 -154.24563601 0.00014523 +# E+rPT2 -154.39428860 0.00014035 -154.24479626 0.00014355 +# Excit. (au) 0.00000000 0.00020074 0.14945370 0.00020307 +# Excit. (eV) 0.00000000 0.00546239 4.06684381 0.00552589 +# ============ ============================= ============================= + + N_det = 22152680 + N_states = 2 + N_sop = 1404063 + + * State 1 + < S^2 > = -1.235748733453803E-011 + E = -154.323773064915 + Variance = 0.478039460744076 + PT norm = 0.106586959408393 + PT2 = -7.131664241310792E-002 + rPT2 = -7.051553098493341E-002 + E+PT2 = -154.395089707328 +/- 1.419440265692869E-004 + E+rPT2 = -154.394288595900 +/- 1.403495462628941E-004 + + * State 2 + < S^2 > = 1.113671940842303E-010 + E = -154.172949238517 + Variance = 0.484180417357284 + PT norm = 0.108111346890060 + PT2 = -7.268677259414215E-002 + rPT2 = -7.184702007370874E-002 + E+PT2 = -154.245636011111 +/- 1.452251556473566E-004 + E+rPT2 = -154.244796258591 +/- 1.435473649554222E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150823826397584 4.10412696306444 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149453696216550 4.06684380725809 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.149492337308800 4.06789528534596 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 60.451042 GB ] [ VIRT MEM : 66.393353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532230.803591 s ] [ CPU TIME: ************** s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187356598781 + Vee = 148.779492578934 + Vecp = 0.000000000000000E+000 + T = 154.245519318317 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.561296689664 + Vee = 148.261983975818 + Vecp = 0.000000000000000E+000 + T = 154.287791838713 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.903067 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.924593 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.971241 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532387.087700 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of unique beta determinants 3188611 +* Number of unique alpha determinants 3188611 + +.. >>>>> [ RES MEM : 80.305717 GB ] [ VIRT MEM : 96.485073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584805.509050 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 52105944 +* Number of threads for diagonalization 72 +* Memory(Gb) 83.65436796844006 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3136555123 0.004569 0.603E-02 -154.1643162687 0.004559 0.544E-02 + 2 -154.3335343509 0.000436 0.671E-03 -154.1816976807 0.000474 0.837E-03 + 3 -154.3349506715 0.000080 0.958E-04 -154.1830235138 0.000144 0.103E-03 + 4 -154.3351520903 0.000016 0.122E-04 -154.1832393354 0.000049 0.285E-04 + 5 -154.3351863777 0.000003 0.230E-05 -154.1832934513 0.000013 0.674E-05 diff --git a/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.scf.out new file mode 100644 index 0000000..f6b77d1 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.scf.out @@ -0,0 +1,528 @@ +Date: 19/02/2021 03:25:49 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.8:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020717 s ] [ CPU TIME: 0.058305 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050658 s ] [ CPU TIME: 0.059113 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059885 s ] [ CPU TIME: 0.059883 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078241 s ] [ CPU TIME: 0.060944 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078649 s ] [ CPU TIME: 0.061277 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136585 s ] [ CPU TIME: 1.501827 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143801 s ] [ CPU TIME: 1.807996 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150768 s ] [ CPU TIME: 2.141953 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154677 s ] [ CPU TIME: 2.368842 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159441 s ] [ CPU TIME: 2.679808 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168632 s ] [ CPU TIME: 3.303735 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170899 s ] [ CPU TIME: 3.458051 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173252 s ] [ CPU TIME: 3.618111 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175688 s ] [ CPU TIME: 3.782786 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187457 s ] [ CPU TIME: 4.592174 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210474 s ] [ CPU TIME: 6.167710 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023235 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213007 s ] [ CPU TIME: 6.342033 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.361420 s ] [ CPU TIME: 16.554341 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362093 s ] [ CPU TIME: 16.601380 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362713 s ] [ CPU TIME: 16.644271 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038284 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.391446 s ] [ CPU TIME: 18.622387 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052147 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414224 s ] [ CPU TIME: 20.131688 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052391 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414945 s ] [ CPU TIME: 20.182349 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 7977.83944800000 s + wall time : 127.342496871948 s ( x 62.6486808722015 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.785419 GB ] [ VIRT MEM : 13.391880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.310750 s ] [ CPU TIME: 8181.231031 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.330412 s ] [ CPU TIME: 8182.640780 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.791813 GB ] [ VIRT MEM : 13.412781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.330832 s ] [ CPU TIME: 8182.671414 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.008289 s ] [ CPU TIME: 8215.856985 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.798595 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.008580 s ] [ CPU TIME: 8215.877971 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.802402 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.754782 s ] [ CPU TIME: 8408.080180 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.803436 GB ] [ VIRT MEM : 13.418583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.764971 s ] [ CPU TIME: 8408.457065 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.772347 s ] [ CPU TIME: 8408.735728 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.772886 s ] [ CPU TIME: 8408.756203 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.422493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.773479 s ] [ CPU TIME: 8408.778566 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.804516 GB ] [ VIRT MEM : 13.445938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.773750 s ] [ CPU TIME: 8408.788794 s ] <<<<< .. + + Energy of the guess = -138.866033271823 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1 + 2 -153.5182735708 -0.8844033063 0.1676351294 0.0000000000 2 + 3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3 + 4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4 + 5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5 + 6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6 + 7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7 + 8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8 + 9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9 + 10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10 + 11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0 + 12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1 + 13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0 + 14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1 + 15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0 + 16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.828217 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.807685 s ] [ CPU TIME: 11898.601208 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2460109320 + 2 -11.2455333228 + 3 -11.2443899430 + 4 -11.2439083127 + 5 -1.1590198993 + 6 -0.9129405579 + 7 -0.8289431343 + 8 -0.7039360821 + 9 -0.6981604857 + 10 -0.5556935537 + 11 -0.5394438678 + 12 -0.4756103243 + 13 -0.4603117856 + 14 -0.2756273917 + 15 0.0310394387 + 16 0.0356345206 + 17 0.0370091339 + 18 0.0482620305 + 19 0.0615647772 + 20 0.0975066395 + 21 0.1011952371 + 22 0.1085496192 + 23 0.1132010892 + 24 0.1179449084 + 25 0.1183195302 + 26 0.1298475591 + 27 0.1312849658 + 28 0.1374001348 + 29 0.1390505819 + 30 0.1417884720 + 31 0.1421717857 + 32 0.1642899971 + 33 0.2098584021 + 34 0.2197976445 + 35 0.2447383651 + 36 0.2536110898 + 37 0.2658878520 + 38 0.2741690338 + 39 0.2790669119 + 40 0.2827884421 + 41 0.3000609983 + 42 0.3079732162 + 43 0.3310684869 + 44 0.3315719510 + 45 0.3406205985 + 46 0.3425203673 + 47 0.3431692928 + 48 0.3562771105 + 49 0.3699915760 + 50 0.3952067673 + 51 0.3981612298 + 52 0.4047569310 + 53 0.4082351011 + 54 0.4209828656 + 55 0.4212876431 + 56 0.4432887733 + 57 0.4528231879 + 58 0.4745170045 + 59 0.4884107851 + 60 0.4896250003 + 61 0.4904208494 + 62 0.4970702852 + 63 0.5047387629 + 64 0.5134734743 + 65 0.5165800553 + 66 0.5406595398 + 67 0.5421223596 + 68 0.5534153051 + 69 0.5694914071 + 70 0.5732116694 + 71 0.5835852477 + 72 0.6055475250 + 73 0.6060131511 + 74 0.6504990651 + 75 0.6534071534 + 76 0.7011380377 + 77 0.7243284794 + 78 0.7291671881 + 79 0.7369818077 + 80 0.7450654867 + 81 0.7555071042 + 82 0.7620449523 + 83 0.7806121372 + 84 0.8099064860 + 85 0.8476308837 + 86 0.8683921219 + 87 0.8972626158 + 88 0.9205823448 + 89 0.9265448389 + 90 0.9309681211 + 91 0.9331782320 + 92 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+ 198 3.5792081174 + 199 3.5863553023 + 200 3.6150592590 + 201 3.6406707075 + 202 3.6524217865 + 203 3.7006354241 + 204 3.7426731221 + 205 3.7820371885 + 206 3.7903732217 + 207 3.7969271084 + 208 3.7980029218 + 209 3.8534560570 + 210 3.8898779176 + 211 3.8948314342 + 212 3.9176230778 + 213 3.9240701055 + 214 3.9518327168 + 215 3.9950609397 + 216 4.0524747993 + 217 4.0679638727 + 218 4.0756713719 + 219 4.0827420719 + 220 4.0933583861 + 221 4.1231116728 + 222 4.1822109189 + 223 4.1906681516 + 224 4.1997146385 + 225 4.2072941366 + 226 4.2079922410 + 227 4.2929512462 + 228 4.3157371246 + 229 4.3402333663 + 230 4.3695731828 + 231 4.3792035313 + 232 4.4659196253 + 233 4.5044388278 + 234 4.5678851559 + 235 4.5820862214 + 236 4.6273252563 + 237 4.6281362504 + 238 4.6376967129 + 239 4.6417017265 + 240 4.6829690940 + 241 4.8121610958 + 242 4.8420437720 + 243 4.9099703368 + 244 4.9112727276 + 245 5.0220797174 + 246 5.0292522025 + 247 5.0571537846 + 248 5.0749486296 + 249 5.0829800757 + 250 5.1353131902 + 251 5.1445718831 + 252 5.2033484079 + 253 5.2596322987 + 254 5.3927679543 + 255 5.4932528858 + 256 5.4994674255 + 257 5.5325781128 + 258 5.6923153118 + 259 5.7065785650 + 260 5.7455578568 + 261 5.7659823024 + 262 5.8383926447 + 263 6.0453529817 + 264 6.1020299082 + 265 6.1169000682 + 266 6.1943949038 + 267 6.4011176428 + 268 6.4018046272 + 269 6.7713322670 + 270 6.9557394222 + 271 6.9843777969 + 272 7.7069756186 + 273 14.8032558117 + 274 17.0745460871 + 275 17.5399868772 + 276 17.5742529832 +======== ================ + + +.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.826903 s ] [ CPU TIME: 11899.961666 s ] <<<<< .. + +* SCF energy -153.6969169886976 + +.. >>>>> [ RES MEM : 6.828831 GB ] [ VIRT MEM : 13.448002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.431466 s ] [ CPU TIME: 11928.366701 s ] <<<<< .. + +Wall time: 0:03:13 + diff --git a/CBD_CIPSI/D2h/AVTZ/double/toto.nofci.out b/CBD_CIPSI/D2h/AVTZ/double/toto.nofci.out new file mode 100644 index 0000000..ca89ef0 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/double/toto.nofci.out @@ -0,0 +1,6186 @@ +Date: 25/02/2021 15:56:15 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.8:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000887 s ] [ CPU TIME: 0.144504 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002689 s ] [ CPU TIME: 0.244109 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223908 s ] [ CPU TIME: 12.829131 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263848 s ] [ CPU TIME: 12.829956 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034508 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.306670 s ] [ CPU TIME: 15.704394 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310361 s ] [ CPU TIME: 15.941763 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034595 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317392 s ] [ CPU TIME: 16.294444 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.323632 s ] [ CPU TIME: 16.595254 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.328275 s ] [ CPU TIME: 16.900854 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329443 s ] [ CPU TIME: 16.980678 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036457 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.485999 s ] [ CPU TIME: 26.192422 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.489130 s ] [ CPU TIME: 26.394054 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.494626 s ] [ CPU TIME: 26.749280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.496972 s ] [ CPU TIME: 26.901044 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8020.21810800000 s + wall time : 127.662062883377 s ( x 62.8238172473109 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645206 GB ] [ VIRT MEM : 13.293484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.159376 s ] [ CPU TIME: 8040.026415 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 10.31250 % in 114.805963039398 s 11129.6812667847 MB + 10.62500 % in 168.185486078262 s 11184.8842658997 MB + 59.06250 % in 255.422142028809 s 11121.1991920471 MB + 84.06250 % in 301.234939098358 s 11102.5180664062 MB + 98.12500 % in 360.603337049484 s 10837.4994888306 MB + Molecular integrals provided: + Size of MO map 10820.7514419556 MB + Number of MO integrals: 560248075 + cpu time : 24312.1808690000 s + wall time : 369.820280075073 s ( x 65.7405290593167 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.814695 s ] [ CPU TIME: 32349.543835 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.816026 s ] [ CPU TIME: 32349.633251 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.822406 s ] [ CPU TIME: 32350.061759 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.822980 s ] [ CPU TIME: 32350.100812 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538811 GB ] [ VIRT MEM : 28.223835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.854595 s ] [ CPU TIME: 32352.220648 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.897885 s ] [ CPU TIME: 32355.130830 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.898496 s ] [ CPU TIME: 32355.173455 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.231445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.899603 s ] [ CPU TIME: 32355.250731 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.907367 s ] [ CPU TIME: 32355.774137 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.907971 s ] [ CPU TIME: 32355.818381 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.916667 s ] [ CPU TIME: 32356.425906 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.917276 s ] [ CPU TIME: 32356.469221 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.420871 s ] [ CPU TIME: 32439.934679 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.434019 s ] [ CPU TIME: 32439.935471 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.465897 s ] [ CPU TIME: 32442.029247 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.466536 s ] [ CPU TIME: 32442.073488 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.480734 s ] [ CPU TIME: 32443.059133 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.502032 s ] [ CPU TIME: 32444.525519 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.596513 s ] [ CPU TIME: 32451.150782 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.597151 s ] [ CPU TIME: 32451.196838 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.597794 s ] [ CPU TIME: 32451.241685 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.598528 s ] [ CPU TIME: 32451.293184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.598802 s ] [ CPU TIME: 32451.313117 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.599505 s ] [ CPU TIME: 32451.362005 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.611413 s ] [ CPU TIME: 32452.199059 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.612118 s ] [ CPU TIME: 32452.249242 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.612773 s ] [ CPU TIME: 32452.295219 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.613698 s ] [ CPU TIME: 32452.360036 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.616035 s ] [ CPU TIME: 32452.523795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.616804 s ] [ CPU TIME: 32452.573742 s ] <<<<< .. + +* Energy of state 1 -153.6925567974911 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.682868 s ] [ CPU TIME: 32457.189493 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.683739 s ] [ CPU TIME: 32457.250983 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685081 s ] [ CPU TIME: 32457.345774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685439 s ] [ CPU TIME: 32457.371211 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.685717 s ] [ CPU TIME: 32457.391283 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6925567974911 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.806236 GB ] [ VIRT MEM : 30.605892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.732445 s ] [ CPU TIME: 32460.005806 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 23.808861 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.518093 s ] [ CPU TIME: 32490.002571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.809307 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.525711 s ] [ CPU TIME: 32490.526051 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.566789 s ] [ CPU TIME: 32493.341339 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.7199613100994867E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69255680 98.83857164 +# Excit. (au) 0.00000000 252.53112843 +# Excit. (eV) 0.00000000 6871.72470010 +# PT2 -0.92508341 0.00000000 0.00000000 0.00000000 +# rPT2 -0.60997485 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.61764021 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.30253164 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.45621185 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6896.89751179 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.692556797491 + Variance = 2.48884127217129 + PT norm = 0.718743850955894 + PT2 = -0.925083413700598 + rPT2 = -0.609974846572959 + E+PT2 = -154.617640211192 +/- 0.000000000000000E+000 + E+rPT2 = -154.302531644064 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.531128434107 6871.72470009757 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.456211847807 6896.89751179408 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.141103280680 6888.32296758889 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.568245 s ] [ CPU TIME: 32493.442900 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.190528099455 + Vee = 149.878560239527 + Vecp = 0.000000000000000E+000 + T = 153.780839425821 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.654678 s ] [ CPU TIME: 32499.393981 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.657673 s ] [ CPU TIME: 32499.590062 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.662935 s ] [ CPU TIME: 32499.945785 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.969673 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.865650 s ] [ CPU TIME: 32514.105452 s ] <<<<< .. + +* Energy of state 1 -153.7385105187638 +* S^2 of state 1 -0.9912457108060913E-18 +* Energy of state 2 -153.5504017173390 +* S^2 of state 2 -0.2558522555435676E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2596816 + +.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.926536 s ] [ CPU TIME: 32518.380861 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.926861 s ] [ CPU TIME: 32518.404393 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7385105187638 +* PT2 Energy denominator -153.5504017173390 + +.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.938121 s ] [ CPU TIME: 32519.201083 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.938407 s ] [ CPU TIME: 32519.221658 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8198325868695974E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4859506463 0.873E-01 2.3417383816 0.3001256190 6.2865 + 8 -154.5494603366 0.00 2.3990170830 0.3476198679 6.2867 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.259421 s ] [ CPU TIME: 32588.938772 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.259626 s ] [ CPU TIME: 32588.940231 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8198325868695974E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3661451594 0.992E-01 2.3707235901 0.4021015325 6.4559 + 8 -154.4439475141 0.00 2.4300627945 0.4780916572 6.4560 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2596816 + +.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.770693 s ] [ CPU TIME: 32659.646510 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.770979 s ] [ CPU TIME: 32659.666461 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2620710 +* Correlation ratio 0.6465067206101270E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73851052 -153.55040172 +# Excit. (au) 0.00000000 0.18810880 +# Excit. (eV) 0.00000000 5.11870321 +# PT2 -0.81094982 0.00000000 -0.89354580 0.00000000 +# rPT2 -0.60176452 0.00000000 -0.60452665 0.00000000 +# +# E+PT2 -154.54946034 0.00000000 -154.44394751 0.00000000 +# E+rPT2 -154.34027503 0.00000000 -154.15492837 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10551282 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.87115126 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = -9.912457108060913E-019 + E = -153.738510518764 + Variance = 2.39901708303218 + PT norm = 0.589592967995055 + PT2 = -0.810949817809979 + rPT2 = -0.601764516182251 + E+PT2 = -154.549460336574 +/- 0.000000000000000E+000 + E+rPT2 = -154.340275034946 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.558522555435676E-018 + E = -153.550401717339 + Variance = 2.43006279454422 + PT norm = 0.691441723651340 + PT2 = -0.893545796768234 + rPT2 = -0.604526649218304 + E+PT2 = -154.443947514107 +/- 0.000000000000000E+000 + E+rPT2 = -154.154928366557 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.188108801424789 5.11870320729099 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.105512822466535 2.87115126288079 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.185346668388718 5.04354170967038 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.075909116217 + Vee = 149.695918372441 + Vecp = 0.000000000000000E+000 + T = 153.802908588397 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.720625040982 + Vee = 148.718429227658 + Vecp = 0.000000000000000E+000 + T = 153.613222459369 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6100 -157.10662331 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 255.94519495 6964.62621826 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.994389 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.875811 s ] [ CPU TIME: 32666.560398 s ] <<<<< .. + +* Energy of state 1 -153.7653767214966 +* S^2 of state 1 0.2069502790972274E-17 +* Energy of state 2 -153.5851686105737 +* S^2 of state 2 0.2242171355456915E-17 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2800434 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.946640 s ] [ CPU TIME: 32671.338671 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.946938 s ] [ CPU TIME: 32671.359672 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7653767214966 +* PT2 Energy denominator -153.5851686105737 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.951970 s ] [ CPU TIME: 32671.702830 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.952257 s ] [ CPU TIME: 32671.723121 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4441796905 0.102 2.2896688845 0.2522029173 6.8504 + 18 -154.5243323149 0.00 2.3357825289 0.3065838100 6.8507 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 553.828288 s ] [ CPU TIME: 32805.414842 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 553.828501 s ] [ CPU TIME: 32805.416109 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8222437698394060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3050248800 0.112 2.3199628301 0.2952284803 6.4947 + 18 -154.3788764130 0.00 2.3524926534 0.3502210777 6.5774 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.229486 0.2523003 + # Total weight 2.229486 0.2800434 + +.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.444941 s ] [ CPU TIME: 32938.198816 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.445219 s ] [ CPU TIME: 32938.217967 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5735992 +* Correlation ratio 0.1054313528349173 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76537672 -153.58516861 +# Excit. (au) 0.00000000 0.18020811 +# Excit. (eV) 0.00000000 4.90371438 +# PT2 -0.75895559 0.00000000 -0.79370780 0.00000000 +# rPT2 -0.58087020 0.00000000 -0.58783544 0.00000000 +# +# E+PT2 -154.52433231 0.00000000 -154.37887641 0.00000000 +# E+rPT2 -154.34624692 0.00000000 -154.17300405 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14545590 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.95805824 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 9 + + * State 1 + < S^2 > = 2.069502790972274E-018 + E = -153.765376721497 + Variance = 2.33578252891925 + PT norm = 0.553700108330163 + PT2 = -0.758955593402874 + rPT2 = -0.580870195707768 + E+PT2 = -154.524332314900 +/- 0.000000000000000E+000 + E+rPT2 = -154.346246917204 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.242171355456915E-018 + E = -153.585168610574 + Variance = 2.35249265338310 + PT norm = 0.591794793605465 + PT2 = -0.793707802385649 + rPT2 = -0.587835440782052 + E+PT2 = -154.378876412959 +/- 0.000000000000000E+000 + E+rPT2 = -154.173004051356 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.180208110922933 4.90371438430477 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.145455901940158 3.95805824151285 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.173242865848664 4.71418033788491 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.154638159937 + Vee = 149.693145958774 + Vecp = 0.000000000000000E+000 + T = 153.857543843051 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.671017660039 + Vee = 148.580526607420 + Vecp = 0.000000000000000E+000 + T = 153.666750805430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6018 -154.51226756 + -0.6100 -155.08463388 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6045 -154.80959835 -0.29733080 -8.09078621 + 0.0000 98.73922212 253.82385600 6906.90162273 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.011990 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.517439 s ] [ CPU TIME: 32942.934141 s ] <<<<< .. + +* Energy of state 1 -153.7846384815610 +* S^2 of state 1 -0.2181359746447208E-18 +* Energy of state 2 -153.5898118073389 +* S^2 of state 2 -0.3282225448131297E-17 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5717093 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.629574 s ] [ CPU TIME: 32950.738588 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.629857 s ] [ CPU TIME: 32950.759391 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7846384815610 +* PT2 Energy denominator -153.5898118073389 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.634963 s ] [ CPU TIME: 32951.120203 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 560.635241 s ] [ CPU TIME: 32951.140468 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8273092210292816E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4184674890 0.109 2.1667994168 0.2269074516 9.3645 + 39 -154.5052366563 0.00 2.2910454772 0.2760286658 9.3651 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.049415 s ] [ CPU TIME: 33254.442759 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.049703 s ] [ CPU TIME: 33254.460916 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8273092210292816E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3139505022 0.106 2.3228350548 0.2960608322 8.9843 + 39 -154.3779490461 0.00 2.3569921547 0.3415726658 8.9849 +========== ================= =========== =============== =============== ================= + n_d = 56 + Using pt2-matching weight in selection + # PT2 weight 1.451310 0.5167744 + # Total weight 1.451310 0.5717093 + +.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.061166 s ] [ CPU TIME: 33553.141655 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.061457 s ] [ CPU TIME: 33553.159988 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.237402 +* Correlation ratio 0.1344512436675097 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.78463848 -153.58981181 +# Excit. (au) 0.00000000 0.19482667 +# Excit. (eV) 0.00000000 5.30150591 +# PT2 -0.72059817 0.00000000 -0.78813724 0.00000000 +# rPT2 -0.56471943 0.00000000 -0.58747264 0.00000000 +# +# E+PT2 -154.50523666 0.00000000 -154.37794905 0.00000000 +# E+rPT2 -154.34935791 0.00000000 -154.17728445 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.12728761 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.46367365 0.00000000 +# ============ ============================= ============================= + + N_det = 40 + N_states = 2 + N_sop = 18 + + * State 1 + < S^2 > = -2.181359746447208E-019 + E = -153.784638481561 + Variance = 2.29104547716558 + PT norm = 0.525384302933188 + PT2 = -0.720598174764976 + rPT2 = -0.564719425273207 + E+PT2 = -154.505236656326 +/- 0.000000000000000E+000 + E+rPT2 = -154.349357906834 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -3.282225448131297E-018 + E = -153.589811807339 + Variance = 2.35699215471206 + PT norm = 0.584442183432638 + PT2 = -0.788137238753141 + rPT2 = -0.587472642264630 + E+PT2 = -154.377949046092 +/- 0.000000000000000E+000 + E+rPT2 = -154.177284449604 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194826674222099 5.30150590856444 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.127287610233935 3.46367364959981 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172073457230681 4.68235909614521 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.338526208309 + Vee = 149.783740737048 + Vecp = 0.000000000000000E+000 + T = 153.931575353084 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.234696333740 + Vee = 148.974389452334 + Vecp = 0.000000000000000E+000 + T = 153.831923437452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5809 -154.45813515 + -0.6018 -154.48923439 + -0.6100 -154.82796858 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5878 -161.10845078 -6.65031563 -180.96437640 + -0.6045 -154.88142081 -0.39218642 -10.67194028 + 0.0000 98.70181471 253.52978329 6898.89949346 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.026627 GB ] [ VIRT MEM : 30.833755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.149702 s ] [ CPU TIME: 33558.656746 s ] <<<<< .. + +* Energy of state 1 -153.8017165319182 +* S^2 of state 1 0.2691477358064374E-17 +* Energy of state 2 -153.6260305186090 +* S^2 of state 2 0.4747764799366978E-18 +* Saved determinants 99 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.206797 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.483457 s ] [ CPU TIME: 33574.739031 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.483736 s ] [ CPU TIME: 33574.758743 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8017165319182 +* PT2 Energy denominator -153.6260305186090 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.488992 s ] [ CPU TIME: 33575.114337 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.489266 s ] [ CPU TIME: 33575.133566 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 99 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8415397901088000E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4139035140 0.959E-01 2.1542767222 0.2100382051 13.0933 + 70 -154.4862265037 0.525E-02 2.2529760131 0.2494006547 15.9491 + 95 -154.4929621704 0.00 2.2524915291 0.2539675202 16.4827 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.006392 s ] [ CPU TIME: 34508.195522 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.006674 s ] [ CPU TIME: 34508.213083 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 99 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8415397901088000E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2701550622 0.972E-01 2.1865543921 0.2344559009 13.2556 + 71 -154.3381646028 0.665E-02 2.2705384486 0.2751868858 15.7140 + 96 -154.3497365623 0.00 2.2870772207 0.2814939672 16.5710 +========== ================= =========== =============== =============== ================= + n_d = 140 + Using pt2-matching weight in selection + # PT2 weight 0.8940538 1.118501 + # Total weight 0.8940538 1.206797 + +.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.630121 s ] [ CPU TIME: 35433.245452 s ] <<<<< .. + +* Number of generators 99 + +.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.630408 s ] [ CPU TIME: 35433.263794 s ] <<<<< .. + +* Number of selectors 99 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.255031 +* Correlation ratio 0.1597441052951615 + +Summary at N_det = 99 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80171653 -153.62603052 +# Excit. (au) 0.00000000 0.17568601 +# Excit. (eV) 0.00000000 4.78066179 +# PT2 -0.69124564 0.00000000 -0.72370604 0.00000000 +# rPT2 -0.55124684 0.00000000 -0.56473621 0.00000000 +# +# E+PT2 -154.49296217 0.00000000 -154.34973656 0.00000000 +# E+rPT2 -154.35296338 0.00000000 -154.19076673 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14322561 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.89736883 0.00000000 +# ============ ============================= ============================= + + N_det = 99 + N_states = 2 + N_sop = 32 + + * State 1 + < S^2 > = 2.691477358064374E-018 + E = -153.801716531918 + Variance = 2.25249152906893 + PT norm = 0.503951902633058 + PT2 = -0.691245638454243 + rPT2 = -0.551246844385507 + E+PT2 = -154.492962170372 +/- 0.000000000000000E+000 + E+rPT2 = -154.352963376304 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 4.747764799366978E-019 + E = -153.626030518609 + Variance = 2.28707722072667 + PT norm = 0.530560050531564 + PT2 = -0.723706043665477 + rPT2 = -0.564736208033356 + E+PT2 = -154.349736562275 +/- 0.000000000000000E+000 + E+rPT2 = -154.190766726642 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.175686013309189 4.78066179248646 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.143225608097955 3.89736883114600 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.162196649661325 4.41359736782560 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.333743986295 + Vee = 149.751481911538 + Vecp = 0.000000000000000E+000 + T = 153.941973906223 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.267720042244 + Vee = 148.952132135005 + Vecp = 0.000000000000000E+000 + T = 153.850985752014 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5647 -154.50048549 + -0.5809 -154.47713095 + -0.6018 -154.48883121 + -0.6100 -154.72615940 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5875 -154.52564466 -0.02515916 -0.68461592 + -0.5878 -154.57694399 -0.09981304 -2.71605213 + -0.6045 -154.69134282 -0.20251160 -5.51062358 + 0.0000 98.24931364 252.97547304 6883.81593752 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.724697 s ] [ CPU TIME: 35439.297665 s ] <<<<< .. + +* Energy of state 1 -153.8197101969409 +* S^2 of state 1 -0.2202755206819419E-17 +* Energy of state 2 -153.6684202963517 +* S^2 of state 2 -0.1810335100306483E-17 +* Saved determinants 237 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 107 +* Number of unique alpha determinants 107 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.224252 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.815918 s ] [ CPU TIME: 35445.131057 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.816202 s ] [ CPU TIME: 35445.151095 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8197101969409 +* PT2 Energy denominator -153.6684202963517 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.822539 s ] [ CPU TIME: 35445.573997 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 612.822821 s ] [ CPU TIME: 35445.593414 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 237 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8748200159519910E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3863153299 0.112 2.1202986206 0.1856386612 19.6453 + 73 -154.4713583773 0.647E-02 2.2050228845 0.2295751270 20.8143 + 97 -154.4742264196 0.488E-02 2.1963608154 0.2323988102 22.3193 + 133 -154.4778974281 0.382E-02 2.1976234597 0.2347242915 23.8293 + 138 -154.4780804940 0.368E-02 2.1966231057 0.2349512198 26.7474 + 140 -154.4781500591 0.363E-02 2.1962429712 0.2350374526 29.2583 + 151 -154.4784034572 0.336E-02 2.1960293037 0.2351958979 30.3445 + 184 -154.4812918002 0.305E-02 2.2010453254 0.2365750694 31.5045 + 205 -154.4817476518 0.291E-02 2.2068238979 0.2361885046 32.7358 + 210 -154.4814706900 0.285E-02 2.2094234992 0.2357237549 34.7105 + 212 -154.4814846462 0.282E-02 2.2090517085 0.2357734130 36.1482 + 232 -154.4810363994 0.00 2.2084884863 0.2352514095 37.0470 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.901244 s ] [ CPU TIME: 37817.308349 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.901515 s ] [ CPU TIME: 37817.324784 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 237 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8748200159519910E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2474360897 0.714E-01 2.0774976069 0.1932224850 19.9539 + 83 -154.3093397249 0.561E-02 2.1516020352 0.2284157831 21.0028 + 118 -154.3100621878 0.400E-02 2.1416307806 0.2300076007 22.9158 + 137 -154.3109527403 0.359E-02 2.1440003484 0.2303193592 26.0108 + 139 -154.3109290585 0.353E-02 2.1435823140 0.2303456371 29.7409 + 155 -154.3127848498 0.342E-02 2.1499492880 0.2309903689 30.9484 + 201 -154.3169430422 0.394E-02 2.1644805474 0.2323058769 32.2102 + 209 -154.3180325276 0.386E-02 2.1696620569 0.2325498810 34.0443 + 211 -154.3179498198 0.383E-02 2.1691434304 0.2325460497 36.1138 + 231 -154.3251803155 0.00 2.1905604765 0.2355342040 36.8197 +========== ================= =========== =============== =============== ================= + n_d = 335 + Using pt2-matching weight in selection + # PT2 weight 0.8596930 1.163206 + # Total weight 0.8596930 1.224252 + +.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.753694 s ] [ CPU TIME: 40193.885752 s ] <<<<< .. + +* Number of generators 237 + +.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.753968 s ] [ CPU TIME: 40193.903163 s ] <<<<< .. + +* Number of selectors 237 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178421 +* Correlation ratio 0.1865673261426344 + +Summary at N_det = 237 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.81971020 -153.66842030 +# Excit. (au) 0.00000000 0.15128990 +# Excit. (eV) 0.00000000 4.11680949 +# PT2 -0.66132620 0.00000000 -0.65676002 0.00000000 +# rPT2 -0.53537782 0.00000000 -0.53155956 0.00000000 +# +# E+PT2 -154.48103640 0.00000000 -154.32518032 0.00000000 +# E+rPT2 -154.35508801 0.00000000 -154.19997986 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15585608 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.24106172 0.00000000 +# ============ ============================= ============================= + + N_det = 237 + N_states = 2 + N_sop = 74 + + * State 1 + < S^2 > = -2.202755206819419E-018 + E = -153.819710196941 + Variance = 2.20848848629267 + PT norm = 0.485027225476555 + PT2 = -0.661326202501810 + rPT2 = -0.535377816564809 + E+PT2 = -154.481036399443 +/- 0.000000000000000E+000 + E+rPT2 = -154.355088013506 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.810335100306483E-018 + E = -153.668420296352 + Variance = 2.19056047651363 + PT norm = 0.485318662340783 + PT2 = -0.656760019161219 + rPT2 = -0.531559561059778 + E+PT2 = -154.325180315513 +/- 0.000000000000000E+000 + E+rPT2 = -154.199979857411 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151289900589290 4.11680949275924 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155856083929882 4.24106171877700 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155108156094343 4.22070955778508 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.321128726884 + Vee = 149.713209147763 + Vecp = 0.000000000000000E+000 + T = 153.949637745565 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.135119556290 + Vee = 148.805888054917 + Vecp = 0.000000000000000E+000 + T = 153.822239568406 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5512 -154.42676749 + -0.5647 -154.45897333 + -0.5809 -154.46269708 + -0.6018 -154.47638482 + -0.6100 -154.64962218 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5647 -154.34759356 0.07917393 2.15443321 + -0.5875 -154.41190662 0.04706671 1.28075087 + -0.5878 -154.44155727 0.02113982 0.57524391 + -0.6045 -154.51184512 -0.03546030 -0.96492422 + 0.0000 96.42826777 251.07788995 6832.18005135 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.228938 s ] [ CPU TIME: 40224.206337 s ] <<<<< .. + +* Energy of state 1 -153.8531514614266 +* S^2 of state 1 -0.9298782124536321E-18 +* Energy of state 2 -153.7077055917102 +* S^2 of state 2 -0.1711948798200413E-17 +* Saved determinants 576 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 237 +* Number of unique alpha determinants 237 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178493 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.332481 s ] [ CPU TIME: 40230.740267 s ] <<<<< .. + +* Number of generators 575 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.332777 s ] [ CPU TIME: 40230.762108 s ] <<<<< .. + +* Number of selectors 575 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8531514614266 +* PT2 Energy denominator -153.7077055917102 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.339162 s ] [ CPU TIME: 40231.207206 s ] <<<<< .. + +* Number of generators 573 + +.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 687.339475 s ] [ CPU TIME: 40231.229314 s ] <<<<< .. + +* Number of selectors 573 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 573 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9565720599144698E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3646386484 0.108 1.9643755052 0.1604487039 29.6561 + 146 -154.4586923972 0.428E-02 2.1086314250 0.2046597920 30.9072 + 153 -154.4583734894 0.410E-02 2.1062987899 0.2046367848 32.1702 + 164 -154.4593287670 0.394E-02 2.1074895454 0.2051034468 33.2582 + 179 -154.4605289186 0.373E-02 2.1121002865 0.2054170864 34.5562 + 189 -154.4601702348 0.354E-02 2.1093016034 0.2054219407 36.0331 + 201 -154.4591789738 0.336E-02 2.1106740383 0.2046110494 38.2642 + 208 -154.4597380119 0.327E-02 2.1150840299 0.2045066799 39.7211 + 219 -154.4596748918 0.311E-02 2.1124599837 0.2047154597 41.3025 + 229 -154.4590196635 0.313E-02 2.1140667006 0.2042004910 43.6375 + 256 -154.4589594159 0.281E-02 2.1102599396 0.2044742163 46.0391 + 267 -154.4622742777 0.320E-02 2.1231202266 0.2053780505 48.6950 + 279 -154.4614666182 0.319E-02 2.1231245129 0.2049090320 50.2096 + 293 -154.4616143843 0.305E-02 2.1219960107 0.2050967014 51.9261 + 307 -154.4608558983 0.316E-02 2.1229062936 0.2045084709 53.0220 + 323 -154.4607382736 0.300E-02 2.1199309554 0.2047142827 55.4521 + 332 -154.4607576476 0.295E-02 2.1206241685 0.2046176355 56.5562 + 344 -154.4616562919 0.296E-02 2.1230997690 0.2049531560 58.9954 + 355 -154.4611851148 0.289E-02 2.1215932095 0.2047956713 60.8502 + 362 -154.4610021261 0.284E-02 2.1203566745 0.2047833198 62.0014 + 378 -154.4601415768 0.287E-02 2.1206625469 0.2042517842 63.4281 + 392 -154.4600822830 0.276E-02 2.1185975150 0.2044093382 64.5491 + 398 -154.4604258066 0.275E-02 2.1203823975 0.2044587371 65.5692 + 402 -154.4605857113 0.273E-02 2.1218539546 0.2044271976 66.9731 + 417 -154.4612359562 0.275E-02 2.1254975940 0.2045269189 68.5951 + 420 -154.4612162804 0.273E-02 2.1250500516 0.2045564644 69.8492 + 434 -154.4612350307 0.264E-02 2.1240684678 0.2046454465 71.1512 + 444 -154.4611730108 0.258E-02 2.1226894855 0.2047359386 72.4764 + 459 -154.4611171653 0.250E-02 2.1223468019 0.2047367224 73.6353 + 464 -154.4611888195 0.247E-02 2.1226644408 0.2047383505 74.8362 + 479 -154.4622540892 0.253E-02 2.1247809480 0.2052294700 76.4041 + 486 -154.4621385735 0.249E-02 2.1247284836 0.2051557940 77.4291 + 495 -154.4620720785 0.245E-02 2.1236032685 0.2052195668 80.5681 + 523 -154.4625507583 0.247E-02 2.1252715848 0.2053811453 82.2070 + 538 -154.4634308970 0.247E-02 2.1301570879 0.2054850640 83.5366 + 557 -154.4641661198 0.248E-02 2.1312267295 0.2058534909 84.9998 + 566 -154.4635451232 0.00 2.1256618720 0.2058072311 85.4275 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.790199 s ] [ CPU TIME: 46146.229547 s ] <<<<< .. + +* Number of generators 574 + +.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.790552 s ] [ CPU TIME: 46146.251020 s ] <<<<< .. + +* Number of selectors 574 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 574 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9565725542604923E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1648822887 0.138 1.7624924941 0.1447472345 31.3221 + 152 -154.2862821631 0.463E-02 2.0224101789 0.1960058458 32.6355 + 172 -154.2910853676 0.520E-02 2.0324032331 0.1982386060 34.4527 + 199 -154.2939296114 0.491E-02 2.0477467590 0.1985596867 36.2715 + 207 -154.2939552063 0.474E-02 2.0481804047 0.1984912991 38.7895 + 208 -154.2937996785 0.472E-02 2.0501897454 0.1981919323 39.8635 + 213 -154.2939205221 0.462E-02 2.0491381835 0.1983932987 40.9077 + 218 -154.2936980462 0.451E-02 2.0476689136 0.1983801075 42.1375 + 224 -154.2924138601 0.452E-02 2.0458424722 0.1977778829 43.2765 + 226 -154.2923413531 0.448E-02 2.0453047336 0.1977782394 44.6293 + 271 -154.2958515850 0.413E-02 2.0571854975 0.1987759317 45.7885 + 275 -154.2948230910 0.417E-02 2.0560853266 0.1982723686 48.5386 + 279 -154.2950909874 0.413E-02 2.0578825988 0.1982530623 50.7134 + 280 -154.2950521645 0.411E-02 2.0576225824 0.1982515091 51.7294 + 305 -154.2962270138 0.434E-02 2.0655609310 0.1982209147 53.9594 + 313 -154.2966742820 0.430E-02 2.0659360970 0.1984879593 56.0016 + 342 -154.2977310459 0.407E-02 2.0681773166 0.1989407645 57.7616 + 349 -154.2983106981 0.404E-02 2.0697345039 0.1991504567 60.1415 + 350 -154.2982704406 0.403E-02 2.0694926282 0.1991466502 61.4495 + 360 -154.2982152762 0.393E-02 2.0695875471 0.1990923489 63.1225 + 389 -154.2966631215 0.371E-02 2.0658548965 0.1984913626 64.5252 + 404 -154.2968032754 0.360E-02 2.0669750398 0.1984481202 65.6505 + 411 -154.2961306122 0.357E-02 2.0661554391 0.1981325465 66.9066 + 419 -154.2968385164 0.356E-02 2.0691125220 0.1983056012 68.1625 + 421 -154.2967785736 0.354E-02 2.0687133082 0.1983032856 69.8557 + 425 -154.2966603807 0.351E-02 2.0679261525 0.1982987197 71.0425 + 432 -154.2971870556 0.350E-02 2.0694108047 0.1984991146 72.1925 + 442 -154.2968936962 0.342E-02 2.0675028230 0.1984837084 73.6235 + 469 -154.2967560713 0.323E-02 2.0663648611 0.1985352877 75.4015 + 474 -154.2970839822 0.323E-02 2.0670523801 0.1986757091 76.8735 + 492 -154.2977682808 0.319E-02 2.0682492029 0.1989896041 78.1105 + 493 -154.2977408007 0.318E-02 2.0680804987 0.1989872279 79.3116 + 498 -154.2980279687 0.318E-02 2.0686539623 0.1991165174 80.7816 + 508 -154.2982828280 0.313E-02 2.0701811995 0.1991216734 81.8535 + 525 -154.2983554641 0.306E-02 2.0702808297 0.1991489116 83.0019 + 546 -154.2983165583 0.302E-02 2.0717059401 0.1989899978 84.5594 + 564 -154.2991531935 0.299E-02 2.0734768024 0.1993451833 85.7608 + 567 -154.3047546143 0.00 2.0873668874 0.2017283313 86.5244 +========== ================= =========== =============== =============== ================= + n_d = 814 + Using pt2-matching weight in selection + # PT2 weight 0.8931275 1.119661 + # Total weight 0.8931275 1.178493 + +.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.337478 s ] [ CPU TIME: 52099.049969 s ] <<<<< .. + +* Number of generators 575 + +.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.337757 s ] [ CPU TIME: 52099.067920 s ] <<<<< .. + +* Number of selectors 575 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.048975 +* Correlation ratio 0.2358448009463392 + +Summary at N_det = 576 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.85315146 -153.70770559 +# Excit. (au) 0.00000000 0.14544587 +# Excit. (eV) 0.00000000 3.95778525 +# PT2 -0.61039366 0.00000000 -0.59704902 0.00000000 +# rPT2 -0.50621164 0.00000000 -0.49682529 0.00000000 +# +# E+PT2 -154.46354512 0.00000000 -154.30475461 0.00000000 +# E+rPT2 -154.35936311 0.00000000 -154.20453088 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15879051 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.32091152 0.00000000 +# ============ ============================= ============================= + + N_det = 576 + N_states = 2 + N_sop = 162 + + * State 1 + < S^2 > = -9.298782124536321E-019 + E = -153.853151461427 + Variance = 2.12566187200754 + PT norm = 0.453659818728569 + PT2 = -0.610393661793634 + rPT2 = -0.506211644810093 + E+PT2 = -154.463545123220 +/- 0.000000000000000E+000 + E+rPT2 = -154.359363106237 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.711948798200413E-018 + E = -153.707705591710 + Variance = 2.08736688744531 + PT norm = 0.449141771916855 + PT2 = -0.597049022545582 + rPT2 = -0.496825286551530 + E+PT2 = -154.304754614256 +/- 0.000000000000000E+000 + E+rPT2 = -154.204530878262 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.145445869716411 3.95778525069328 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.158790508964463 4.32091152230717 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154832227974964 4.21320116828417 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.343707884708 + Vee = 149.667366835750 + Vecp = 0.000000000000000E+000 + T = 153.984617950915 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.081911110111 + Vee = 148.701754595776 + Vecp = 0.000000000000000E+000 + T = 153.833879286009 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5354 -154.43356214 + -0.5512 -154.43154901 + -0.5647 -154.44286007 + -0.5809 -154.44888961 + -0.6018 -154.46080993 + -0.6100 -154.57398253 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5316 -154.26962688 0.16393526 4.46090747 + -0.5647 -154.30575927 0.12578974 3.42291451 + -0.5875 -154.35117044 0.09168962 2.49500274 + -0.5878 -154.37347278 0.07541683 2.05219722 + -0.6045 -154.42007588 0.04073405 1.10843049 + 0.0000 92.37982953 246.95381207 6719.95813228 + =========== =================== =================== =================== + +* Number of unique alpha determinants 471 +* Number of unique beta determinants 471 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.426812 s ] [ CPU TIME: 52104.718459 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.427724 s ] [ CPU TIME: 52104.783048 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.428495 s ] [ CPU TIME: 52104.836967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.428785 s ] [ CPU TIME: 52104.858049 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1394 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4124313592910767E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8531517234 0.000000 0.267E-01 -153.7077102141 0.000004 0.283E-01 + 2 -153.9040366588 0.000011 0.285E-02 -153.7604051488 0.000020 0.485E-02 + 3 -153.9050316995 0.000003 0.933E-04 -153.7615381960 0.000005 0.427E-03 + 4 -153.9051213662 0.000000 0.224E-05 -153.7617569317 0.000001 0.336E-04 + 5 -153.9051245605 0.000000 0.932E-07 -153.7617859563 0.000001 0.271E-05 + 6 -153.9051247034 0.000000 0.404E-08 -153.7617888223 0.000000 0.116E-06 + 7 -153.9051247089 0.000000 0.145E-09 -153.7617889666 0.000000 0.443E-08 + 8 -153.9051247091 0.000000 0.496E-11 -153.7617889723 0.000000 0.160E-09 + 9 -153.9051247091 -0.000000 0.125E-12 -153.7617889725 0.000000 0.957E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.479747 s ] [ CPU TIME: 52108.495851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.480048 s ] [ CPU TIME: 52108.519055 s ] <<<<< .. + +* Energy of state 1 -153.9051247091426 +* S^2 of state 1 -0.2518932979485248E-11 +* Energy of state 2 -153.7617889725304 +* S^2 of state 2 0.3912199935871060E-10 +* Saved determinants 1394 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.042227 + +.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.767922 s ] [ CPU TIME: 52126.010311 s ] <<<<< .. + +* Number of generators 1394 + +.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.768206 s ] [ CPU TIME: 52126.031269 s ] <<<<< .. + +* Number of selectors 1394 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9051247091426 +* PT2 Energy denominator -153.7617889725304 + +.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.779739 s ] [ CPU TIME: 52126.856567 s ] <<<<< .. + +* Number of generators 1390 + +.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.780017 s ] [ CPU TIME: 52126.877156 s ] <<<<< .. + +* Number of selectors 1390 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 +* Number of tasks 1390 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153856936842203 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4421693709 0.202E-03 1.9889557245 0.1681404114 64.9450 + 8 -154.4423677432 0.190E-03 1.9889346168 0.1682311468 66.7624 + 9 -154.4424272611 0.158E-03 1.9893660879 0.1682373787 69.6189 + 12 -154.4424476179 0.149E-03 1.9894930337 0.1682406670 71.4808 + 15 -154.4422699389 0.158E-03 1.9888054170 0.1681922675 73.4684 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 933.305001 s ] [ CPU TIME: 57039.133946 s ] <<<<< .. + +* Number of generators 1392 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 933.305285 s ] [ CPU TIME: 57039.151878 s ] <<<<< .. + +* Number of selectors 1392 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1392 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153860309720039 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2815020216 0.495E-03 1.9416169589 0.1621655304 65.7175 + 7 -154.2818109752 0.194E-03 1.9420185237 0.1622941373 68.2088 + 8 -154.2818158711 0.158E-03 1.9422565995 0.1622829939 73.4763 +========== ================= =========== =============== =============== ================= + n_d = 1971 + Using pt2-matching weight in selection + # PT2 weight 1.003403 0.9966089 + # Total weight 1.003403 1.042227 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.054556 s ] [ CPU TIME: 62099.784735 s ] <<<<< .. + +* Number of generators 1394 + +.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.061577 s ] [ CPU TIME: 62100.275534 s ] <<<<< .. + +* Number of selectors 1394 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9401848 +* Correlation ratio 0.3116741071396522 + +Summary at N_det = 1394 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.90512471 -153.76178897 +# Excit. (au) 0.00000000 0.14333574 +# Excit. (eV) 0.00000000 3.90036558 +# PT2 -0.53716302 0.00014856 -0.52002690 0.00015751 +# rPT2 -0.45982249 0.00012717 -0.44741849 0.00013551 +# +# E+PT2 -154.44228773 0.00014856 -154.28181587 0.00015751 +# E+rPT2 -154.36494720 0.00012717 -154.20920746 0.00013551 +# Excit. (au) 0.00000000 0.00021010 0.16047186 0.00021652 +# Excit. (eV) 0.00000000 0.00571717 4.36666346 0.00589172 +# ============ ============================= ============================= + + N_det = 1394 + N_states = 2 + N_sop = 350 + + * State 1 + < S^2 > = -2.518932979485248E-012 + E = -153.905124709143 + Variance = 1.98888848680262 + PT norm = 0.410117654551908 + PT2 = -0.537163023085970 + rPT2 = -0.459822493407337 + E+PT2 = -154.442287732229 +/- 1.485646708888666E-004 + E+rPT2 = -154.364947202550 +/- 1.271743855485485E-004 + + * State 2 + < S^2 > = 3.912199935871060E-011 + E = -153.761788972530 + Variance = 1.94225659949831 + PT norm = 0.402843634611251 + PT2 = -0.520026898544063 + rPT2 = -0.447418486936809 + E+PT2 = -154.281815871074 +/- 1.575056803986033E-004 + E+rPT2 = -154.209207459467 +/- 1.355140539945061E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.143335736612244 3.90036558182981 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.160471861154151 4.36666346363451 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155739743082762 4.23789592184044 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.343723943610 + Vee = 149.587513567364 + Vecp = 0.000000000000000E+000 + T = 154.012514030488 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.148329742714 + Vee = 148.650249727801 + Vecp = 0.000000000000000E+000 + T = 153.897719405767 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5062 -154.42029836 + -0.5354 -154.42464142 + -0.5512 -154.42561692 + -0.5647 -154.43126834 + -0.5809 -154.43589715 + -0.6018 -154.44443279 + -0.6100 -154.51041906 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4968 -154.25155768 0.16874068 4.59166948 + -0.5316 -154.25802320 0.16661822 4.53391446 + -0.5647 -154.27829824 0.14731868 4.00874707 + -0.5875 -154.30786502 0.12340332 3.35797675 + -0.5878 -154.32429584 0.11160132 3.03682767 + -0.6045 -154.35518073 0.08925205 2.42867295 + 0.0000 83.34962281 237.86004187 6472.50394437 + =========== =================== =================== =================== + +* Number of unique alpha determinants 916 +* Number of unique beta determinants 916 + +.. >>>>> [ RES MEM : 24.077877 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.166334 s ] [ CPU TIME: 62107.566171 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3367 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8771661669015884E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9051344331 0.000007 0.376E-01 -153.7618045103 0.000012 0.274E-01 + 2 -153.9825037885 0.000013 0.350E-02 -153.8175405395 0.000011 0.351E-02 + 3 -153.9843672677 0.000003 0.206E-03 -153.8186879906 0.000005 0.278E-03 + 4 -153.9845751495 0.000000 0.661E-05 -153.8188853310 0.000001 0.194E-04 + 5 -153.9845861907 0.000000 0.284E-06 -153.8189066363 0.000001 0.220E-05 + 6 -153.9845867125 0.000000 0.130E-07 -153.8189090209 0.000000 0.154E-06 + 7 -153.9845867354 0.000000 0.569E-09 -153.8189092143 0.000000 0.148E-07 + 8 -153.9845867364 0.000000 0.220E-10 -153.8189092301 0.000000 0.698E-09 + 9 -153.9845867364 0.000000 0.103E-11 -153.8189092311 0.000000 0.394E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.261648 s ] [ CPU TIME: 62114.317231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.261965 s ] [ CPU TIME: 62114.339990 s ] <<<<< .. + +* Energy of state 1 -153.9845867364344 +* S^2 of state 1 0.1218925261943335E-11 +* Energy of state 2 -153.8189092310751 +* S^2 of state 2 0.7855323437594145E-10 +* Saved determinants 3367 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9300237 + +.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.496251 s ] [ CPU TIME: 62125.558553 s ] <<<<< .. + +* Number of generators 3366 + +.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.496531 s ] [ CPU TIME: 62125.578760 s ] <<<<< .. + +* Number of selectors 3366 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9845867364344 +* PT2 Energy denominator -153.8189092310751 + +.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.507937 s ] [ CPU TIME: 62126.374858 s ] <<<<< .. + +* Number of generators 3358 + +.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.508231 s ] [ CPU TIME: 62126.396244 s ] <<<<< .. + +* Number of selectors 3358 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 3358 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1629680345207453 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4175405380 0.467E-03 1.7688863939 0.1202885904 122.5351 + 11 -154.4176686087 0.243E-03 1.7699472501 0.1202998410 124.2709 + 12 -154.4176584958 0.221E-03 1.7699285379 0.1202965007 127.0167 + 13 -154.4176429880 0.210E-03 1.7698820831 0.1202920185 130.5039 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.683827 s ] [ CPU TIME: 71885.972842 s ] <<<<< .. + +* Number of generators 3359 + +.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.684118 s ] [ CPU TIME: 71885.994397 s ] <<<<< .. + +* Number of selectors 3359 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 3359 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1629680541530251 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2651493245 0.499E-03 1.7883117597 0.1273763980 120.0415 + 9 -154.2657406366 0.242E-03 1.7921797796 0.1274454381 122.6362 + 10 -154.2658120893 0.273E-03 1.7921053070 0.1274831705 123.9333 + 12 -154.2658965038 0.201E-03 1.7923625974 0.1275126666 129.0367 + 13 -154.2658787549 0.188E-03 1.7922561424 0.1275093665 140.9905 +========== ================= =========== =============== =============== ================= + n_d = 4761 + Using pt2-matching weight in selection + # PT2 weight 1.112306 0.8990330 + # Total weight 1.112306 0.9300237 + +.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.713130 s ] [ CPU TIME: 81993.907996 s ] <<<<< .. + +* Number of generators 3366 + +.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.713444 s ] [ CPU TIME: 81993.930963 s ] <<<<< .. + +* Number of selectors 3366 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9921996 +* Correlation ratio 0.4266664409184608 + +Summary at N_det = 3367 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98458674 -153.81890923 +# Excit. (au) 0.00000000 0.16567751 +# Excit. (eV) 0.00000000 4.50831631 +# PT2 -0.43305625 0.00020956 -0.44696952 0.00018819 +# rPT2 -0.38655658 0.00018706 -0.39642201 0.00016690 +# +# E+PT2 -154.41764299 0.00020956 -154.26587875 0.00018819 +# E+rPT2 -154.37114332 0.00018706 -154.21533124 0.00016690 +# Excit. (au) 0.00000000 0.00029636 0.15176423 0.00028165 +# Excit. (eV) 0.00000000 0.00806444 4.12971674 0.00766421 +# ============ ============================= ============================= + + N_det = 3367 + N_states = 2 + N_sop = 754 + + * State 1 + < S^2 > = 1.218925261943335E-012 + E = -153.984586736434 + Variance = 1.76988208312143 + PT norm = 0.346831397749823 + PT2 = -0.433056251541613 + rPT2 = -0.386556580252120 + E+PT2 = -154.417642987976 +/- 2.095599927740431E-004 + E+rPT2 = -154.371143316686 +/- 1.870583645335256E-004 + + * State 2 + < S^2 > = 7.855323437594145E-011 + E = -153.818909231075 + Variance = 1.79225614239688 + PT norm = 0.357084536908957 + PT2 = -0.446969523784604 + rPT2 = -0.396422005053746 + E+PT2 = -154.265878754860 +/- 1.881857184741089E-004 + E+rPT2 = -154.215331236129 +/- 1.669039070232815E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.165677505359326 4.50831631287506 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151764233116335 4.12971674329251 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155812080557695 4.23986432556287 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.250426421377 + Vee = 149.411627441306 + Vecp = 0.000000000000000E+000 + T = 154.015640607020 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.057486442131 + Vee = 148.505868257239 + Vecp = 0.000000000000000E+000 + T = 153.894137317202 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4598 -154.40383449 + -0.5062 -154.40897501 + -0.5354 -154.41288932 + -0.5512 -154.41480314 + -0.5647 -154.41833455 + -0.5809 -154.42169459 + -0.6018 -154.42734802 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4474 -154.26293452 0.14089997 3.83408508 + -0.4968 -154.25779154 0.15118347 4.11391339 + -0.5316 -154.25934374 0.15354558 4.17818957 + -0.5647 -154.27028317 0.14451996 3.93259005 + -0.5875 -154.28902973 0.12930482 3.51856477 + -0.5878 -154.30073495 0.12095965 3.29148091 + -0.6045 -154.32167400 0.10567402 2.87553757 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1894 +* Number of unique beta determinants 1894 + +.. >>>>> [ RES MEM : 24.206928 GB ] [ VIRT MEM : 30.979286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.862402 s ] [ CPU TIME: 82004.335335 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8131 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1955277845263481E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9845898070 0.000002 0.321E-01 -153.8189213278 0.000008 0.276E-01 + 2 -154.0644393360 0.000006 0.274E-02 -153.8841041892 0.000006 0.331E-02 + 3 -154.0659869683 0.000002 0.155E-03 -153.8854887455 0.000002 0.213E-03 + 4 -154.0661695103 0.000000 0.550E-05 -153.8857072053 0.000000 0.154E-04 + 5 -154.0661780294 0.000000 0.347E-06 -153.8857255596 0.000000 0.222E-05 + 6 -154.0661785712 0.000000 0.151E-07 -153.8857280565 0.000000 0.137E-06 + 7 -154.0661785989 0.000000 0.541E-09 -153.8857282620 0.000000 0.663E-08 + 8 -154.0661785999 0.000000 0.205E-10 -153.8857282724 0.000000 0.362E-09 + 9 -154.0661786000 0.000000 0.884E-12 -153.8857282730 0.000000 0.217E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.217033 GB ] [ VIRT MEM : 30.988400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.022532 s ] [ CPU TIME: 82015.836670 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.213383 GB ] [ VIRT MEM : 30.982929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.023394 s ] [ CPU TIME: 82015.899158 s ] <<<<< .. + +* Energy of state 1 -154.0661785999886 +* S^2 of state 1 0.1614624494780120E-11 +* Energy of state 2 -153.8857282729733 +* S^2 of state 2 0.5599938729960060E-10 +* Saved determinants 8131 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9846345 + +.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.462254 s ] [ CPU TIME: 82033.316270 s ] <<<<< .. + +* Number of generators 8128 + +.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.462618 s ] [ CPU TIME: 82033.342437 s ] <<<<< .. + +* Number of selectors 8128 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0661785999886 +* PT2 Energy denominator -153.8857282729733 + +.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.477610 s ] [ CPU TIME: 82034.389915 s ] <<<<< .. + +* Number of generators 8125 + +.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1285.477910 s ] [ CPU TIME: 82034.411817 s ] <<<<< .. + +* Number of selectors 8125 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 8125 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2778597204014659 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4074291134 0.753E-03 1.5445905160 0.0836388602 281.7136 + 27 -154.4071136773 0.204E-03 1.5436936858 0.0835538171 291.9138 + 28 -154.4071315061 0.177E-03 1.5436822312 0.0835614999 305.4380 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1594.207535 s ] [ CPU TIME: 104155.396055 s ] <<<<< .. + +* Number of generators 8114 + +.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1594.207847 s ] [ CPU TIME: 104155.418994 s ] <<<<< .. + +* Number of selectors 8114 +* Number of comb teeth 87 +* pt2_n_tasks_max 1 +* Number of tasks 8114 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2778590276092291 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2557168835 0.337E-03 1.6120692896 0.0951616672 286.0969 + 28 -154.2554741080 0.214E-03 1.6119613222 0.0950817445 291.0987 + 29 -154.2555544757 0.200E-03 1.6122824544 0.0951008283 305.2253 +========== ================= =========== =============== =============== ================= + n_d = 11498 + Using pt2-matching weight in selection + # PT2 weight 1.042604 0.9591371 + # Total weight 1.042604 0.9846345 + +.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.487978 s ] [ CPU TIME: 126037.543425 s ] <<<<< .. + +* Number of generators 8128 + +.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.488280 s ] [ CPU TIME: 126037.566078 s ] <<<<< .. + +* Number of selectors 8128 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.177366 +* Correlation ratio 0.5399184379735911 + +Summary at N_det = 8131 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06617860 -153.88572827 +# Excit. (au) 0.00000000 0.18045033 +# Excit. (eV) 0.00000000 4.91030542 +# PT2 -0.34095291 0.00017716 -0.36982620 0.00019968 +# rPT2 -0.31465949 0.00016350 -0.33770973 0.00018234 +# +# E+PT2 -154.40713151 0.00017716 -154.25555448 0.00019968 +# E+rPT2 -154.38083809 0.00016350 -154.22343800 0.00018234 +# Excit. (au) 0.00000000 0.00025054 0.15157703 0.00026694 +# Excit. (eV) 0.00000000 0.00681758 4.12462269 0.00726392 +# ============ ============================= ============================= + + N_det = 8131 + N_states = 2 + N_sop = 1758 + + * State 1 + < S^2 > = 1.614624494780120E-012 + E = -154.066178599989 + Variance = 1.54368223120623 + PT norm = 0.289070060487079 + PT2 = -0.340952906092139 + rPT2 = -0.314659487378468 + E+PT2 = -154.407131506081 +/- 1.771596159479497E-004 + E+rPT2 = -154.380838087367 +/- 1.634975181096816E-004 + + * State 2 + < S^2 > = 5.599938729960060E-011 + E = -153.885728272973 + Variance = 1.61228245439581 + PT norm = 0.308384221818838 + PT2 = -0.369826202748593 + rPT2 = -0.337709727910541 + E+PT2 = -154.255554475722 +/- 1.996838927073040E-004 + E+rPT2 = -154.223438000884 +/- 1.823429291194482E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.180450327015308 4.91030542246727 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151577030358854 4.12462269480636 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.157400086483221 4.28307618467112 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.230029876357 + Vee = 149.274497405950 + Vecp = 0.000000000000000E+000 + T = 154.050782233802 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.133818252948 + Vee = 148.456045743533 + Vecp = 0.000000000000000E+000 + T = 153.953472599826 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3866 -154.42326750 + -0.4598 -154.41464497 + -0.5062 -154.41450507 + -0.5354 -154.41566001 + -0.5512 -154.41640391 + -0.5647 -154.41819798 + -0.5809 -154.42004483 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3964 -154.27006766 0.15319984 4.16878174 + -0.4474 -154.26716183 0.14748314 4.01322212 + -0.4968 -154.26319701 0.15130805 4.11730346 + -0.5316 -154.26288720 0.15277281 4.15716143 + -0.5647 -154.26872617 0.14767774 4.01851745 + -0.5875 -154.28052108 0.13767690 3.74638064 + -0.5878 -154.28866264 0.13138219 3.57509291 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4021 +* Number of unique beta determinants 4021 + +.. >>>>> [ RES MEM : 24.425449 GB ] [ VIRT MEM : 31.146236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1899.640290 s ] [ CPU TIME: 126048.257428 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 19631 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4451064020395279E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0661827013 0.000002 0.223E-01 -153.8857296772 0.000001 0.261E-01 + 2 -154.1339351020 0.000002 0.135E-02 -153.9603738072 0.000003 0.190E-02 + 3 -154.1350824854 0.000001 0.141E-03 -153.9617299749 0.000001 0.208E-03 + 4 -154.1352306057 0.000000 0.454E-05 -153.9619267947 0.000000 0.161E-04 + 5 -154.1352382717 0.000000 0.291E-06 -153.9619456039 0.000000 0.197E-05 + 6 -154.1352387739 0.000000 0.176E-07 -153.9619484309 0.000000 0.125E-06 + 7 -154.1352388076 0.000000 0.815E-09 -153.9619486546 0.000000 0.757E-08 + 8 -154.1352388094 0.000000 0.421E-10 -153.9619486689 0.000000 0.553E-09 + 9 -154.1352388095 0.000000 0.271E-11 -153.9619486700 0.000000 0.583E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.448124 GB ] [ VIRT MEM : 31.172131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.207601 s ] [ CPU TIME: 126088.997173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.439392 GB ] [ VIRT MEM : 31.158939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.209221 s ] [ CPU TIME: 126089.114102 s ] <<<<< .. + +* Energy of state 1 -154.1352388094559 +* S^2 of state 1 0.3116141168167102E-11 +* Energy of state 2 -153.9619486699634 +* S^2 of state 2 0.4573115929409434E-10 +* Saved determinants 19631 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.175414 + +.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.973895 s ] [ CPU TIME: 126119.274582 s ] <<<<< .. + +* Number of generators 19617 + +.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1900.974241 s ] [ CPU TIME: 126119.300085 s ] <<<<< .. + +* Number of selectors 19617 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.1352388094559 +* PT2 Energy denominator -153.9619486699634 + +.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1901.007025 s ] [ CPU TIME: 126121.621269 s ] <<<<< .. + +* Number of generators 19593 + +.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1901.007743 s ] [ CPU TIME: 126121.672723 s ] <<<<< .. + +* Number of selectors 19593 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19910 +* Number of fragmented tasks 317 +* Number of threads for PT2 72 +* Memory (Gb) 0.5552365895733238 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4015379886 0.710E-03 1.3179092098 0.0588486018 323.8670 + 14 -154.4006380177 0.387E-03 1.3124466791 0.0586972692 328.2415 + 15 -154.4007593421 0.353E-03 1.3127825237 0.0587331292 356.8150 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2270.296813 s ] [ CPU TIME: 152614.356635 s ] <<<<< .. + +* Number of generators 19594 + +.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2270.297117 s ] [ CPU TIME: 152614.380264 s ] <<<<< .. + +* Number of selectors 19594 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19947 +* Number of fragmented tasks 353 +* Number of threads for PT2 72 +* Memory (Gb) 0.5552366390079260 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2472672998 0.175E-02 1.3674811517 0.0657181606 312.1082 + 12 -154.2474494417 0.446E-03 1.3700076578 0.0656982507 356.1265 + 18 -154.2476290254 0.288E-03 1.3701884590 0.0657713004 375.3526 + 19 -154.2475143595 0.296E-03 1.3695123466 0.0657542794 404.8375 +========== ================= =========== =============== =============== ================= + n_d = 27762 + Using pt2-matching weight in selection + # PT2 weight 0.8719327 1.146878 + # Total weight 0.8719327 1.175414 + +.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.261809 s ] [ CPU TIME: 181664.474254 s ] <<<<< .. + +* Number of generators 19617 + +.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.262135 s ] [ CPU TIME: 181664.498507 s ] <<<<< .. + +* Number of selectors 19617 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.418115 +* Correlation ratio 0.6361513000968793 + +Summary at N_det = 19631 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13523881 -153.96194867 +# Excit. (au) 0.00000000 0.17329014 +# Excit. (eV) 0.00000000 4.71546672 +# PT2 -0.26541835 0.00030552 -0.28556569 0.00029561 +# rPT2 -0.25069952 0.00028858 -0.26794703 0.00027738 +# +# E+PT2 -154.40065716 0.00030552 -154.24751436 0.00029561 +# E+rPT2 -154.38593833 0.00028858 -154.22989570 0.00027738 +# Excit. (au) 0.00000000 0.00043207 0.15314280 0.00042512 +# Excit. (eV) 0.00000000 0.01175715 4.16722956 0.01156817 +# ============ ============================= ============================= + + N_det = 19631 + N_states = 2 + N_sop = 4083 + + * State 1 + < S^2 > = 3.116141168167102E-012 + E = -154.135238809456 + Variance = 1.31228388237424 + PT norm = 0.242303653497826 + PT2 = -0.265418353088421 + rPT2 = -0.250699518491356 + E+PT2 = -154.400657162544 +/- 3.055175811286951E-004 + E+rPT2 = -154.385938327947 +/- 2.885750348021026E-004 + + * State 2 + < S^2 > = 4.573115929409434E-011 + E = -153.961948669963 + Variance = 1.36951234658672 + PT norm = 0.256425972518446 + PT2 = -0.285565689504497 + rPT2 = -0.267947025903645 + E+PT2 = -154.247514359468 +/- 2.956142967160934E-004 + E+rPT2 = -154.229895695867 +/- 2.773756600700707E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.173290139492508 4.71546671975822 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153142803076432 4.16722955727450 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156042632080215 4.24613795448842 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.228078281394 + Vee = 149.174525573992 + Vecp = 0.000000000000000E+000 + T = 154.079742261330 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.140043238056 + Vee = 148.357733544548 + Vecp = 0.000000000000000E+000 + T = 153.981789386929 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3147 -154.40592939 + -0.3866 -154.41403100 + -0.4598 -154.41243332 + -0.5062 -154.41279513 + -0.5354 -154.41371546 + -0.5512 -154.41433842 + -0.5647 -154.41559230 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3377 -154.25469864 0.15123076 4.11520008 + -0.3964 -154.26053915 0.15349185 4.17672756 + -0.4474 -154.26186145 0.15057187 4.09727091 + -0.4968 -154.26099580 0.15179934 4.13067194 + -0.5316 -154.26118479 0.15253067 4.15057243 + -0.5647 -154.26492397 0.14941445 4.06577579 + -0.5875 -154.27268061 0.14291169 3.88882668 + =========== =================== =================== =================== + +* Number of unique alpha determinants 9003 +* Number of unique beta determinants 9003 + +.. >>>>> [ RES MEM : 24.905659 GB ] [ VIRT MEM : 31.521835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2675.685745 s ] [ CPU TIME: 181694.431020 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 47394 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1040652841329575 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1352405786 0.000001 0.143E-01 -153.9619507394 0.000001 0.192E-01 + 2 -154.1860776230 0.000001 0.535E-03 -154.0279095229 0.000002 0.868E-03 + 3 -154.1869691388 0.000000 0.945E-04 -154.0291887020 0.000000 0.166E-03 + 4 -154.1870524587 0.000000 0.543E-05 -154.0293296119 0.000000 0.104E-04 + 5 -154.1870608098 0.000000 0.395E-06 -154.0293430680 0.000000 0.173E-05 + 6 -154.1870616298 0.000000 0.317E-07 -154.0293453909 0.000000 0.134E-06 + 7 -154.1870617180 0.000000 0.420E-08 -154.0293456806 0.000000 0.150E-07 + 8 -154.1870617295 0.000000 0.498E-09 -154.0293457119 0.000000 0.145E-08 + 9 -154.1870617307 0.000000 0.485E-10 -154.0293457151 0.000000 0.198E-09 + 10 -154.1870617308 0.000000 0.463E-11 -154.0293457155 0.000000 0.214E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.955379 GB ] [ VIRT MEM : 31.579422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2678.600957 s ] [ CPU TIME: 181903.362502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.932152 GB ] [ VIRT MEM : 31.547188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2678.604556 s ] [ CPU TIME: 181903.621771 s ] <<<<< .. + +* Energy of state 1 -154.1870617308034 +* S^2 of state 1 0.2280383670018660E-11 +* Energy of state 2 -154.0293457155324 +* S^2 of state 2 0.1742916573991626E-11 +* Saved determinants 47394 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.420929 + +.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.020743 s ] [ CPU TIME: 181954.515108 s ] <<<<< .. + +* Number of generators 47346 + +.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.021146 s ] [ CPU TIME: 181954.545027 s ] <<<<< .. + +* Number of selectors 47346 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1870617308034 +* PT2 Energy denominator -154.0293457155324 + +.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.068381 s ] [ CPU TIME: 181957.935109 s ] <<<<< .. + +* Number of generators 47256 + +.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.068772 s ] [ CPU TIME: 181957.964662 s ] <<<<< .. + +* Number of selectors 47256 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 52443 +* Number of fragmented tasks 4140 +* Number of threads for PT2 72 +* Memory (Gb) 1.224893022775650 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3984740962 0.192E-02 1.1268463480 0.0430364344 321.6586 + 6 -154.3982161423 0.803E-03 1.1243659214 0.0429952679 338.5915 + 7 -154.3981248989 0.619E-03 1.1241336176 0.0429623941 402.6455 + 9 -154.3987387437 0.670E-03 1.1265223379 0.0431157368 418.1407 + 11 -154.3987717863 0.553E-03 1.1265999635 0.0431296016 426.5735 + 12 -154.3988310371 0.495E-03 1.1271348986 0.0431372076 432.0698 + 13 -154.3986645433 0.485E-03 1.1258122624 0.0431195990 542.5495 + 19 -154.3987642252 0.495E-03 1.1254117124 0.0431653392 555.4355 + 20 -154.3987685937 0.461E-03 1.1252974427 0.0431708603 660.3095 + 27 -154.3983964154 0.340E-03 1.1229549735 0.0431080166 680.0615 + 28 -154.3984208449 0.329E-03 1.1232159072 0.0431078731 690.8325 + 29 -154.3983536433 0.316E-03 1.1228234027 0.0430972437 701.5539 + 30 -154.3983206405 0.307E-03 1.1226352011 0.0430904515 717.8622 + 31 -154.3984402618 0.311E-03 1.1232979229 0.0431138403 752.6514 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3433.003081 s ] [ CPU TIME: 235983.027625 s ] <<<<< .. + +* Number of generators 47287 + +.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3433.003506 s ] [ CPU TIME: 235983.058351 s ] <<<<< .. + +* Number of selectors 47287 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53148 +* Number of fragmented tasks 4634 +* Number of threads for PT2 72 +* Memory (Gb) 1.224894555248320 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2422857246 0.526E-03 1.1105380054 0.0446707349 331.1911 + 6 -154.2435802195 0.714E-03 1.1176233044 0.0449304559 365.4323 + 7 -154.2437182654 0.615E-03 1.1190597045 0.0449362712 418.9302 + 9 -154.2435942432 0.565E-03 1.1186238678 0.0448969953 426.1475 + 10 -154.2435973318 0.459E-03 1.1189896010 0.0448820596 432.7506 + 11 -154.2436834185 0.443E-03 1.1189544341 0.0449157482 438.8338 + 12 -154.2438276766 0.446E-03 1.1197878694 0.0449424840 545.5535 + 17 -154.2440223712 0.390E-03 1.1208204498 0.0449810803 548.1124 + 18 -154.2440286248 0.380E-03 1.1205686026 0.0449923028 554.7283 + 19 -154.2440109207 0.360E-03 1.1205746422 0.0449905736 595.4869 +========== ================= =========== =============== =============== ================= + n_d = 67025 + Using pt2-matching weight in selection + # PT2 weight 0.7227071 1.383687 + # Total weight 0.7227071 1.420929 + +.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4038.204463 s ] [ CPU TIME: 279395.798632 s ] <<<<< .. + +* Number of generators 47346 + +.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4038.204863 s ] [ CPU TIME: 279395.828054 s ] <<<<< .. + +* Number of selectors 47346 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.388430 +* Correlation ratio 0.7074974301217354 + +Summary at N_det = 47394 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18706173 -154.02934572 +# Excit. (au) 0.00000000 0.15771602 +# Excit. (eV) 0.00000000 4.29167305 +# PT2 -0.21137853 0.00031109 -0.21466521 0.00035990 +# rPT2 -0.20264186 0.00029824 -0.20542310 0.00034440 +# +# E+PT2 -154.39844026 0.00031109 -154.24401092 0.00035990 +# E+rPT2 -154.38970359 0.00029824 -154.23476882 0.00034440 +# Excit. (au) 0.00000000 0.00043995 0.15442934 0.00047572 +# Excit. (eV) 0.00000000 0.01197174 4.20223805 0.01294487 +# ============ ============================= ============================= + + N_det = 47394 + N_states = 2 + N_sop = 9370 + + * State 1 + < S^2 > = 2.280383670018660E-012 + E = -154.187061730803 + Variance = 1.12329792293521 + PT norm = 0.207638725483588 + PT2 = -0.211378530995579 + rPT2 = -0.202641862110317 + E+PT2 = -154.398440261799 +/- 3.110937630165374E-004 + E+rPT2 = -154.389703592914 +/- 2.982356776331988E-004 + + * State 2 + < S^2 > = 1.742916573991626E-012 + E = -154.029345715532 + Variance = 1.12057464222896 + PT norm = 0.212109814906630 + PT2 = -0.214665205184517 + rPT2 = -0.205423101999053 + E+PT2 = -154.244010920717 +/- 3.598966077918674E-004 + E+rPT2 = -154.234768817531 +/- 3.444017744188866E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.157716015270978 4.29167304822517 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154429341082041 4.20223805323926 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154934775382230 4.21599162645783 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.201254300089 + Vee = 149.073865683012 + Vecp = 0.000000000000000E+000 + T = 154.101755249658 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.171211562466 + Vee = 148.286833304196 + Vecp = 0.000000000000000E+000 + T = 154.016460906122 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2507 -154.40558036 + -0.3147 -154.40576239 + -0.3866 -154.41069746 + -0.4598 -154.41059943 + -0.5062 -154.41115757 + -0.5354 -154.41197086 + -0.5512 -154.41253056 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2679 -154.25077952 0.15480084 4.21234718 + -0.3377 -154.25256071 0.15320168 4.16883171 + -0.3964 -154.25620243 0.15449503 4.20402561 + -0.4474 -154.25786855 0.15273087 4.15602033 + -0.4968 -154.25805757 0.15310000 4.16606470 + -0.5316 -154.25855830 0.15341255 4.17456984 + -0.5647 -154.26124870 0.15128186 4.11659069 + =========== =================== =================== =================== + +* Number of unique beta determinants 20418 +* Number of unique alpha determinants 20418 + +.. >>>>> [ RES MEM : 26.253967 GB ] [ VIRT MEM : 32.642067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4040.103707 s ] [ CPU TIME: 279530.885510 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 114409 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2450329326093197 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1870597904 0.000002 0.937E-02 -154.0293279055 0.000010 0.112E-01 + 2 -154.2248450712 0.000001 0.365E-03 -154.0738615148 0.000002 0.559E-03 + 3 -154.2256481962 0.000000 0.510E-04 -154.0750031857 0.000001 0.874E-04 + 4 -154.2257145864 0.000000 0.579E-05 -154.0751338648 0.000000 0.176E-04 + 5 -154.2257234598 0.000000 0.573E-06 -154.0751650703 0.000000 0.272E-05 + 6 -154.2257244783 0.000000 0.447E-07 -154.0751700775 0.000000 0.265E-06 + 7 -154.2257245795 0.000000 0.357E-08 -154.0751706304 0.000000 0.318E-07 + 8 -154.2257245886 0.000000 0.381E-09 -154.0751706959 0.000000 0.446E-08 + 9 -154.2257245895 0.000000 0.369E-10 -154.0751707055 0.000000 0.713E-09 + 10 -154.2257245896 0.000000 0.402E-11 -154.0751707072 0.000000 0.125E-09 + 11 -154.2257245896 0.000000 0.393E-12 -154.0751707075 -0.000000 0.197E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.430542 GB ] [ VIRT MEM : 32.836311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4055.752317 s ] [ CPU TIME: 280652.476150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.369263 GB ] [ VIRT MEM : 32.759155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4055.760823 s ] [ CPU TIME: 280653.088857 s ] <<<<< .. + +* Energy of state 1 -154.2257245896493 +* S^2 of state 1 0.2070206229825825E-11 +* Energy of state 2 -154.0751707074528 +* S^2 of state 2 -0.4761159661564267E-11 +* Saved determinants 114409 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.396436 + +.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4058.950368 s ] [ CPU TIME: 280736.566679 s ] <<<<< .. + +* Number of generators 114174 + +.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4058.950980 s ] [ CPU TIME: 280736.611656 s ] <<<<< .. + +* Number of selectors 114174 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.2257245896493 +* PT2 Energy denominator -154.0751707074528 + +.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.083600 s ] [ CPU TIME: 280746.002623 s ] <<<<< .. + +* Number of generators 113801 + +.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.084148 s ] [ CPU TIME: 280746.042370 s ] <<<<< .. + +* Number of selectors 113801 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 128391 +* Number of fragmented tasks 5585 +* Number of threads for PT2 72 +* Memory (Gb) 2.841304999850690 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3955321060 0.158E-03 0.9482972690 0.0328885503 446.1616 + 4 -154.3960878827 0.738E-03 0.9528998524 0.0329281740 594.7077 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4654.414952 s ] [ CPU TIME: 323447.880117 s ] <<<<< .. + +* Number of generators 113990 + +.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4654.415523 s ] [ CPU TIME: 323447.920991 s ] <<<<< .. + +* Number of selectors 113990 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 131578 +* Number of fragmented tasks 6733 +* Number of threads for PT2 72 +* Memory (Gb) 2.841314342990517 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2405091158 0.560E-03 0.9158923392 0.0326492195 490.3771 + 5 -154.2414028323 0.655E-03 0.9204970301 0.0328138694 562.3560 + 7 -154.2416150100 0.557E-03 0.9214545016 0.0328566077 622.1903 + 8 -154.2413182059 0.567E-03 0.9200298849 0.0327867733 887.9968 + 15 -154.2416010953 0.379E-03 0.9216921205 0.0328305066 973.3690 + 18 -154.2419168668 0.383E-03 0.9236315429 0.0328867731 1029.8319 + 19 -154.2419851322 0.352E-03 0.9240614664 0.0328939828 1075.2594 + 20 -154.2420203313 0.336E-03 0.9243752029 0.0328958654 1118.3619 + 25 -154.2422121334 0.324E-03 0.9253843247 0.0329328840 1123.9979 + 26 -154.2421933396 0.311E-03 0.9252542160 0.0329315723 1140.3721 + 27 -154.2421711816 0.300E-03 0.9250415605 0.0329319790 1150.5516 + 28 -154.2420488360 0.296E-03 0.9241452013 0.0329195838 1206.2862 +========== ================= =========== =============== =============== ================= + n_d = 161798 + Using pt2-matching weight in selection + # PT2 weight 0.7396231 1.352040 + # Total weight 0.7396231 1.396436 + +.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5861.430146 s ] [ CPU TIME: 410043.308271 s ] <<<<< .. + +* Number of generators 114174 + +.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5861.430737 s ] [ CPU TIME: 410043.350529 s ] <<<<< .. + +* Number of selectors 114174 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.157203 +* Correlation ratio 0.7617788143109611 + +Summary at N_det = 114409 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.22572459 -154.07517071 +# Excit. (au) 0.00000000 0.15055388 +# Excit. (eV) 0.00000000 4.09678140 +# PT2 -0.17083013 0.00062242 -0.16687813 0.00029612 +# rPT2 -0.16536713 0.00060252 -0.16155965 0.00028668 +# +# E+PT2 -154.39655472 0.00062242 -154.24204884 0.00029612 +# E+rPT2 -154.39109172 0.00060252 -154.23673036 0.00028668 +# Excit. (au) 0.00000000 0.00088024 0.15450588 0.00068927 +# Excit. (eV) 0.00000000 0.02395251 4.20432090 0.01875602 +# ============ ============================= ============================= + + N_det = 114409 + N_states = 2 + N_sop = 20702 + + * State 1 + < S^2 > = 2.070206229825825E-012 + E = -154.225724589649 + Variance = 0.954524259896487 + PT norm = 0.181757005157594 + PT2 = -0.170830130421719 + rPT2 = -0.165367126695350 + E+PT2 = -154.396554720071 +/- 6.224224499499382E-004 + E+rPT2 = -154.391091716345 +/- 6.025179041004533E-004 + + * State 2 + < S^2 > = -4.761159661564267E-012 + E = -154.075170707453 + Variance = 0.924145201333743 + PT norm = 0.181437547973293 + PT2 = -0.166878128498787 + rPT2 = -0.161559651993922 + E+PT2 = -154.242048835952 +/- 2.961159209958141E-004 + E+rPT2 = -154.236730359447 +/- 2.866785814073359E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150553882196505 4.09678140433785 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154505884119437 4.20432089618996 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154361356897937 4.20038810864026 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.200889392621 + Vee = 149.010102852260 + Vecp = 0.000000000000000E+000 + T = 154.126490314096 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.223795171401 + Vee = 148.237978935785 + Vecp = 0.000000000000000E+000 + T = 154.072073891547 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2026 -154.39725004 + -0.2507 -154.40154099 + -0.3147 -154.40336248 + -0.3866 -154.40748468 + -0.4598 -154.40819340 + -0.5062 -154.40896465 + -0.5354 -154.40978244 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2054 -154.24395519 0.15329485 4.17136702 + -0.2679 -154.24759212 0.15394886 4.18916361 + -0.3377 -154.24985089 0.15351158 4.17726463 + -0.3964 -154.25282865 0.15465603 4.20840662 + -0.4474 -154.25452032 0.15367309 4.18165937 + -0.4968 -154.25512860 0.15383605 4.18609388 + -0.5316 -154.25578942 0.15399302 4.19036525 + =========== =================== =================== =================== + +* Number of unique beta determinants 45805 +* Number of unique alpha determinants 45805 + +.. >>>>> [ RES MEM : 29.473206 GB ] [ VIRT MEM : 35.328438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5868.605036 s ] [ CPU TIME: 410557.197600 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 276068 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5752787217497826 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2256172090 0.000048 0.691E-02 -154.0750585235 0.000068 0.653E-02 + 2 -154.2561977307 0.000003 0.309E-03 -154.1024351397 0.000004 0.518E-03 + 3 -154.2570007218 0.000001 0.323E-04 -154.1033344870 0.000001 0.112E-03 + 4 -154.2570746209 0.000000 0.477E-05 -154.1035105846 0.000001 0.337E-04 + 5 -154.2570849324 0.000000 0.589E-06 -154.1035777083 0.000001 0.540E-05 + 6 -154.2570861965 0.000000 0.623E-07 -154.1035895109 0.000000 0.792E-06 + 7 -154.2570863504 0.000000 0.824E-08 -154.1035912676 0.000000 0.113E-06 + 8 -154.2570863724 0.000000 0.120E-08 -154.1035915479 0.000000 0.174E-07 + 9 -154.2570863763 0.000000 0.204E-09 -154.1035915999 0.000000 0.295E-08 + 10 -154.2570863769 0.000000 0.300E-10 -154.1035916082 0.000000 0.416E-09 + 11 -154.2570863770 0.000000 0.466E-11 -154.1035916093 0.000000 0.691E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.844604 GB ] [ VIRT MEM : 35.737415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5942.154541 s ] [ CPU TIME: 415776.365718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.696598 GB ] [ VIRT MEM : 35.551861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5942.182146 s ] [ CPU TIME: 415778.349244 s ] <<<<< .. + +* Energy of state 1 -154.2570863769616 +* S^2 of state 1 0.2253997313266641E-11 +* Energy of state 2 -154.1035916093327 +* S^2 of state 2 0.7931058266535721E-11 +* Saved determinants 276068 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.167232 + +.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.136608 s ] [ CPU TIME: 415903.811825 s ] <<<<< .. + +* Number of generators 275202 + +.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.137548 s ] [ CPU TIME: 415903.879159 s ] <<<<< .. + +* Number of selectors 275202 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* PT2 Energy denominator -154.2570863769616 +* PT2 Energy denominator -154.1035916093327 + +.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.439509 s ] [ CPU TIME: 415925.549588 s ] <<<<< .. + +* Number of generators 273632 + +.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5949.440410 s ] [ CPU TIME: 415925.615259 s ] <<<<< .. + +* Number of selectors 273632 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 310684 +* Number of fragmented tasks 6963 +* Number of threads for PT2 72 +* Memory (Gb) 6.740476908683777 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3943381930 0.613E-03 0.8017951715 0.0253569504 838.7497 + 6 -154.3944047717 0.455E-03 0.8020738368 0.0253836243 904.7957 + 7 -154.3947864572 0.487E-03 0.8032620480 0.0254786736 983.0438 + 8 -154.3949883560 0.468E-03 0.8060098803 0.0254705009 1123.6398 + 11 -154.3950825726 0.402E-03 0.8053836946 0.0255335745 1179.9877 + 12 -154.3953181050 0.439E-03 0.8068414193 0.0255723619 1417.1958 + 19 -154.3944446114 0.478E-03 0.8024357347 0.0254023677 1503.5617 + 20 -154.3945492227 0.466E-03 0.8034690898 0.0254071568 1619.9927 + 21 -154.3946079987 0.447E-03 0.8037968334 0.0254168296 1669.7857 + 26 -154.3947345966 0.396E-03 0.8038559827 0.0254522269 1685.1387 + 27 -154.3946604169 0.389E-03 0.8034241198 0.0254383573 1781.0407 + 28 -154.3946299713 0.376E-03 0.8029338441 0.0254417694 1784.7341 + 30 -154.3943702568 0.350E-03 0.8014489909 0.0253956074 2001.7449 + 32 -154.3943908059 0.334E-03 0.8016022338 0.0253983938 2081.0645 + 39 -154.3946162847 0.341E-03 0.8031881791 0.0254335925 2117.3604 + 41 -154.3946467771 0.322E-03 0.8034863308 0.0254374641 2159.5367 + 43 -154.3946371750 0.314E-03 0.8031526586 0.0254437552 2207.6214 + 44 -154.3946241469 0.305E-03 0.8030230804 0.0254443745 2222.4734 + 45 -154.3946667299 0.301E-03 0.8033061651 0.0254518770 2355.7597 + 49 -154.3945417514 0.286E-03 0.8025543010 0.0254316508 2392.4748 + 51 -154.3945126434 0.282E-03 0.8022382209 0.0254292535 2394.6538 + 52 -154.3945587159 0.270E-03 0.8026348427 0.0254335384 2459.1136 + 53 -154.3945751609 0.266E-03 0.8027752810 0.0254346595 2460.2468 + 54 -154.3945591921 0.254E-03 0.8027158177 0.0254303002 2469.1122 + 60 -154.3944955074 0.232E-03 0.8023260554 0.0254201394 2508.5697 + 61 -154.3945537741 0.236E-03 0.8027242573 0.0254289581 2515.5366 + 62 -154.3945631702 0.236E-03 0.8026767602 0.0254344145 2577.9432 + 63 -154.3945829074 0.233E-03 0.8027730178 0.0254385533 2583.4367 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8534.379621 s ] [ CPU TIME: 601366.218236 s ] <<<<< .. + +* Number of generators 274434 + +.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8534.390526 s ] [ CPU TIME: 601366.991225 s ] <<<<< .. + +* Number of selectors 274434 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 319391 +* Number of fragmented tasks 8439 +* Number of threads for PT2 72 +* Memory (Gb) 6.740516555234790 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2419978831 0.355E-02 0.7981369727 0.0260856098 917.9226 + 4 -154.2420752440 0.234E-02 0.7977796748 0.0261333765 1155.8126 + 7 -154.2421760583 0.118E-02 0.7952653735 0.0262467480 1335.0376 + 12 -154.2418401485 0.611E-03 0.7942633017 0.0261669695 1402.8777 + 15 -154.2413595058 0.623E-03 0.7922087335 0.0260518364 1453.2506 + 18 -154.2410215026 0.545E-03 0.7909721042 0.0259718388 1505.9536 + 19 -154.2410685823 0.517E-03 0.7915884770 0.0259699932 1796.4537 + 20 -154.2410809130 0.505E-03 0.7913440824 0.0259797893 2342.4936 + 34 -154.2412201477 0.396E-03 0.7918297851 0.0260236206 2388.9706 + 37 -154.2411940203 0.385E-03 0.7915671347 0.0260203977 2399.3216 + 40 -154.2409961660 0.390E-03 0.7905430707 0.0259810451 2404.8029 + 41 -154.2410891167 0.382E-03 0.7910518989 0.0259985123 2774.9066 + 50 -154.2409292197 0.320E-03 0.7896502961 0.0259865877 2785.3451 + 52 -154.2409027913 0.308E-03 0.7895507186 0.0259785944 2827.2159 + 53 -154.2408303780 0.315E-03 0.7892109932 0.0259632691 2862.2826 + 54 -154.2407770219 0.314E-03 0.7890038895 0.0259500106 2866.2411 + 55 -154.2408500584 0.311E-03 0.7894942387 0.0259622030 2967.3066 + 58 -154.2409940003 0.316E-03 0.7902216473 0.0259915322 3093.4186 + 59 -154.2410152869 0.311E-03 0.7903493552 0.0259953747 3101.4046 + 68 -154.2410894672 0.256E-03 0.7904251003 0.0260191806 3112.3276 + 69 -154.2411046300 0.252E-03 0.7904785997 0.0260230379 3113.5506 + 71 -154.2411926416 0.244E-03 0.7909906483 0.0260405288 3155.7813 + 74 -154.2412470724 0.246E-03 0.7912555551 0.0260508112 3232.8646 + 77 -154.2412162679 0.248E-03 0.7910448590 0.0260465099 3373.6008 +========== ================= =========== =============== =============== ================= + n_d = 390419 + Using pt2-matching weight in selection + # PT2 weight 0.8925284 1.120413 + # Total weight 0.8925284 1.167232 + +.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11909.796738 s ] [ CPU TIME: 843540.664806 s ] <<<<< .. + +* Number of generators 275202 + +.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11909.797681 s ] [ CPU TIME: 843540.732265 s ] <<<<< .. + +* Number of selectors 275202 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.022577 +* Correlation ratio 0.8068666480361271 + +Summary at N_det = 276068 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25708638 -154.10359161 +# Excit. (au) 0.00000000 0.15349477 +# Excit. (eV) 0.00000000 4.17680700 +# PT2 -0.13749464 0.00021871 -0.13762466 0.00024753 +# rPT2 -0.13408336 0.00021328 -0.13413101 0.00024125 +# +# E+PT2 -154.39458101 0.00021871 -154.24121627 0.00024753 +# E+rPT2 -154.39116974 0.00021328 -154.23772262 0.00024125 +# Excit. (au) 0.00000000 0.00030930 0.15336475 0.00033031 +# Excit. (eV) 0.00000000 0.00841654 4.17326896 0.00898831 +# ============ ============================= ============================= + + N_det = 276068 + N_states = 2 + N_sop = 44155 + + * State 1 + < S^2 > = 2.253997313266641E-012 + E = -154.257086376962 + Variance = 0.802662080445587 + PT norm = 0.159503814877686 + PT2 = -0.137494637859242 + rPT2 = -0.134083360473791 + E+PT2 = -154.394581014821 +/- 2.187096389965995E-004 + E+rPT2 = -154.391169737435 +/- 2.132833965110334E-004 + + * State 2 + < S^2 > = 7.931058266535721E-012 + E = -154.103591609333 + Variance = 0.791044858952841 + PT norm = 0.161389311474241 + PT2 = -0.137624658540989 + rPT2 = -0.134131013768584 + E+PT2 = -154.241216267874 +/- 2.475347311429370E-004 + E+rPT2 = -154.237722623101 +/- 2.412509849842610E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.153494767628899 4.17680700431538 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153364746947153 4.17326895997281 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153447114334114 4.17551029160970 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.201711749516 + Vee = 148.949413432236 + Vecp = 0.000000000000000E+000 + T = 154.156640303703 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.281626012270 + Vee = 148.218902077912 + Vecp = 0.000000000000000E+000 + T = 154.120560688410 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1654 -154.39150414 + -0.2026 -154.39431798 + -0.2507 -154.39809290 + -0.3147 -154.40054427 + -0.3866 -154.40431168 + -0.4598 -154.40552179 + -0.5062 -154.40647571 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1616 -154.24257497 0.14892917 4.05257062 + -0.2054 -154.24337907 0.15093892 4.10725871 + -0.2679 -154.24607751 0.15201539 4.13655096 + -0.3377 -154.24817000 0.15237427 4.14631675 + -0.3964 -154.25069738 0.15361431 4.18005980 + -0.4474 -154.25227417 0.15324762 4.17008181 + -0.4968 -154.25300510 0.15347060 4.17614947 + =========== =================== =================== =================== + +* Number of unique beta determinants 100021 +* Number of unique alpha determinants 100021 + +.. >>>>> [ RES MEM : 36.305210 GB ] [ VIRT MEM : 40.899948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11940.554814 s ] [ CPU TIME: 845713.270330 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 665657 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.339366622269154 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2568496982 0.000105 0.467E-02 -154.1034529170 0.000073 0.430E-02 + 2 -154.2780845728 0.000005 0.250E-03 -154.1216828349 0.000003 0.424E-03 + 3 -154.2787785489 0.000001 0.380E-04 -154.1223053828 0.000001 0.103E-03 + 4 -154.2788531608 0.000000 0.801E-05 -154.1224507082 0.000000 0.228E-04 + 5 -154.2788675975 0.000000 0.808E-06 -154.1225033090 0.000001 0.487E-05 + 6 -154.2788697035 0.000000 0.866E-07 -154.1225155296 0.000001 0.992E-06 + 7 -154.2788699621 0.000000 0.127E-07 -154.1225177712 0.000000 0.157E-06 + 8 -154.2788700019 0.000000 0.219E-08 -154.1225181623 0.000000 0.335E-07 + 9 -154.2788700089 0.000000 0.461E-09 -154.1225182459 0.000000 0.740E-08 + 10 -154.2788700102 0.000000 0.952E-10 -154.1225182660 0.000000 0.177E-08 + 11 -154.2788700105 0.000000 0.156E-10 -154.1225182710 0.000000 0.337E-09 + 12 -154.2788700105 0.000000 0.246E-11 -154.1225182720 0.000000 0.591E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.042660 GB ] [ VIRT MEM : 41.695232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.059405 s ] [ CPU TIME: 870918.757281 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 36.358212 GB ] [ VIRT MEM : 40.950592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12299.150242 s ] [ CPU TIME: 870924.400103 s ] <<<<< .. + +* Energy of state 1 -154.2788700105050 +* S^2 of state 1 0.1594772844423620E-11 +* Energy of state 2 -154.1225182720007 +* S^2 of state 2 0.8786881584553573E-10 +* Saved determinants 665657 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.031450 + +.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12315.481798 s ] [ CPU TIME: 871167.932745 s ] <<<<< .. + +* Number of generators 663055 + +.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12315.483704 s ] [ CPU TIME: 871168.070244 s ] <<<<< .. + +* Number of selectors 663055 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 +* PT2 Energy denominator -154.2788700105050 +* PT2 Energy denominator -154.1225182720007 + +.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12316.188201 s ] [ CPU TIME: 871207.373567 s ] <<<<< .. + +* Number of generators 658293 + +.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12316.190002 s ] [ CPU TIME: 871207.503540 s ] <<<<< .. + +* Number of selectors 658293 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 738752 +* Number of fragmented tasks 8039 +* Number of threads for PT2 72 +* Memory (Gb) 16.13721171062440 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3941298622 0.817E-03 0.6912889166 0.0207070591 1385.5626 + 4 -154.3943346845 0.621E-03 0.6951921220 0.0206851967 1473.3601 + 5 -154.3942156260 0.543E-03 0.6952282709 0.0206485310 1529.9486 + 6 -154.3933735017 0.990E-03 0.6897182155 0.0205219994 1748.6956 + 8 -154.3927416778 0.940E-03 0.6869963635 0.0203726564 1862.7390 + 9 -154.3925072738 0.865E-03 0.6852548556 0.0203454377 2387.3070 + 15 -154.3926030641 0.747E-03 0.6853483237 0.0203675637 2405.6856 + 18 -154.3927032644 0.628E-03 0.6856415590 0.0203989694 2620.2698 + 19 -154.3926133880 0.600E-03 0.6850482173 0.0203830824 2782.3107 + 27 -154.3926672507 0.424E-03 0.6844949848 0.0204106569 3161.6606 + 28 -154.3927921065 0.428E-03 0.6852065759 0.0204333175 3186.7307 + 30 -154.3928051996 0.446E-03 0.6851574951 0.0204386787 3504.0336 + 38 -154.3928297794 0.367E-03 0.6852866183 0.0204377266 3612.9956 + 39 -154.3928549456 0.359E-03 0.6853623028 0.0204432645 3704.3936 + 41 -154.3928478301 0.321E-03 0.6852676414 0.0204447502 4103.6865 + 44 -154.3928079176 0.316E-03 0.6850969372 0.0204358550 4128.2096 + 52 -154.3930507693 0.317E-03 0.6863398156 0.0204857640 4238.9747 + 53 -154.3930045627 0.315E-03 0.6862400610 0.0204736610 4423.1006 + 60 -154.3931232835 0.284E-03 0.6871743420 0.0204889209 4601.7615 + 67 -154.3930450613 0.269E-03 0.6864818086 0.0204809053 4604.3276 + 69 -154.3929815423 0.265E-03 0.6862524620 0.0204677807 4712.6203 + 75 -154.3930585393 0.259E-03 0.6868740911 0.0204770805 4830.4815 + 79 -154.3930619886 0.248E-03 0.6868855450 0.0204767621 4920.9218 + 80 -154.3931347583 0.255E-03 0.6873216718 0.0204897117 5001.1216 + 81 -154.3930860054 0.257E-03 0.6870679348 0.0204812335 5002.6186 + 82 -154.3930903319 0.253E-03 0.6870899918 0.0204822476 5044.3816 + 83 -154.3931243045 0.253E-03 0.6872324096 0.0204903863 5084.6736 + 84 -154.3931183097 0.250E-03 0.6871785693 0.0204897813 5147.7056 + 86 -154.3931327610 0.245E-03 0.6873093873 0.0204912333 5305.9657 + 92 -154.3931041002 0.237E-03 0.6873629411 0.0204802513 5331.2779 + 94 -154.3930961108 0.233E-03 0.6872807241 0.0204792039 5351.3725 + 95 -154.3931227745 0.232E-03 0.6874179236 0.0204846894 5386.0246 + 96 -154.3931276836 0.229E-03 0.6874085292 0.0204863713 5409.9396 + 98 -154.3931059624 0.220E-03 0.6872228483 0.0204838473 5456.5846 + 99 -154.3931160435 0.218E-03 0.6872955381 0.0204849975 5459.2366 + 103 -154.3931257463 0.214E-03 0.6872439215 0.0204895637 5506.5838 + 104 -154.3931110843 0.212E-03 0.6870884267 0.0204888548 5606.3656 + 106 -154.3931493592 0.210E-03 0.6872715919 0.0204965482 5636.2417 + 108 -154.3931533901 0.203E-03 0.6872278760 0.0204989101 5669.1013 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17989.091200 s ] [ CPU TIME: 1276553.731020 s ] <<<<< .. + +* Number of generators 659947 + +.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17989.092990 s ] [ CPU TIME: 1276553.858270 s ] <<<<< .. + +* Number of selectors 659947 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 757419 +* Number of fragmented tasks 9790 +* Number of threads for PT2 72 +* Memory (Gb) 16.13729347545653 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2426614118 0.435E-02 0.7161623753 0.0218301890 1662.3769 + 4 -154.2430509164 0.278E-02 0.7181219675 0.0219108021 1918.4614 + 6 -154.2440425658 0.180E-02 0.7228700715 0.0221248433 2233.7754 + 9 -154.2435727993 0.115E-02 0.7191477073 0.0220712723 2327.4595 + 10 -154.2438108924 0.106E-02 0.7200169801 0.0221240558 2490.1110 + 15 -154.2435432192 0.823E-03 0.7174004560 0.0221152464 2716.9944 + 19 -154.2430318669 0.720E-03 0.7141436671 0.0220286441 3117.0775 + 20 -154.2429079957 0.706E-03 0.7133547534 0.0220091187 3375.3633 + 24 -154.2425436840 0.652E-03 0.7115036535 0.0219289503 3423.4715 + 28 -154.2422275751 0.608E-03 0.7094597504 0.0218763835 3718.7295 + 30 -154.2421228495 0.582E-03 0.7087858848 0.0218607382 3734.8554 + 32 -154.2420512214 0.549E-03 0.7082148300 0.0218535572 3751.2877 + 33 -154.2420012669 0.534E-03 0.7077737249 0.0218471357 4017.6198 + 34 -154.2419255911 0.529E-03 0.7074676990 0.0218307352 4358.7948 + 43 -154.2419136050 0.483E-03 0.7075047166 0.0218257613 4645.6415 + 48 -154.2421608847 0.462E-03 0.7088019343 0.0218745479 4782.6224 + 51 -154.2421800086 0.425E-03 0.7087693229 0.0218837164 4855.7883 + 53 -154.2420614826 0.401E-03 0.7081911202 0.0218592646 4912.3334 + 56 -154.2420322804 0.372E-03 0.7081884731 0.0218503108 5249.6074 + 61 -154.2418571843 0.352E-03 0.7071871512 0.0218177625 5359.5144 + 75 -154.2419855365 0.300E-03 0.7074907022 0.0218552229 5604.8604 + 81 -154.2420120316 0.287E-03 0.7080514673 0.0218470166 5699.7060 + 86 -154.2419878471 0.283E-03 0.7080530776 0.0218390237 5715.2253 + 87 -154.2419319347 0.279E-03 0.7077365954 0.0218282518 5718.0804 + 89 -154.2419439166 0.273E-03 0.7078385202 0.0218293569 5838.3438 + 90 -154.2419338527 0.270E-03 0.7077555802 0.0218279460 5920.5493 + 93 -154.2419223389 0.267E-03 0.7077845052 0.0218231520 5943.1845 + 94 -154.2419428391 0.265E-03 0.7078874318 0.0218270636 6006.7675 + 95 -154.2419175587 0.264E-03 0.7077519753 0.0218221218 6302.2603 + 101 -154.2419111894 0.253E-03 0.7077226049 0.0218206767 6370.7127 + 113 -154.2417397982 0.245E-03 0.7067360490 0.0217899124 6622.8844 + 122 -154.2416981563 0.230E-03 0.7068958161 0.0217715959 6774.8147 + 123 -154.2416678587 0.230E-03 0.7067281415 0.0217657076 6777.5862 + 126 -154.2416768213 0.223E-03 0.7067883707 0.0217670725 6902.6996 + 129 -154.2417291284 0.223E-03 0.7070112471 0.0217784828 6907.5749 + 134 -154.2416408245 0.218E-03 0.7065445726 0.0217608958 6953.2733 +========== ================= =========== =============== =============== ================= + n_d = 941381 + Using pt2-matching weight in selection + # PT2 weight 1.018786 0.9815605 + # Total weight 1.018786 1.031450 + +.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25023.796844 s ] [ CPU TIME: 1779096.822509 s ] <<<<< .. + +* Number of generators 663055 + +.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25023.798667 s ] [ CPU TIME: 1779096.953975 s ] <<<<< .. + +* Number of selectors 663055 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.086848 +* Correlation ratio 0.8385701519868695 + +Summary at N_det = 665657 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27887001 -154.12251827 +# Excit. (au) 0.00000000 0.15635174 +# Excit. (eV) 0.00000000 4.25454917 +# PT2 -0.11432675 0.00020131 -0.11911404 0.00021687 +# rPT2 -0.11202949 0.00019727 -0.11657753 0.00021225 +# +# E+PT2 -154.39319676 0.00020131 -154.24163231 0.00021687 +# E+rPT2 -154.39089950 0.00019727 -154.23909580 0.00021225 +# Excit. (au) 0.00000000 0.00028470 0.15156445 0.00029590 +# Excit. (eV) 0.00000000 0.00774698 4.12428036 0.00805199 +# ============ ============================= ============================= + + N_det = 665657 + N_states = 2 + N_sop = 90549 + + * State 1 + < S^2 > = 1.594772844423620E-012 + E = -154.278870010505 + Variance = 0.687512131158033 + PT norm = 0.143198569039259 + PT2 = -0.114326749406081 + rPT2 = -0.112029491675210 + E+PT2 = -154.393196759911 +/- 2.013105934665350E-004 + E+rPT2 = -154.390899502180 +/- 1.972655006116280E-004 + + * State 2 + < S^2 > = 8.786881584553573E-011 + E = -154.122518272001 + Variance = 0.706539211029356 + PT norm = 0.147506383757998 + PT2 = -0.119114038051294 + rPT2 = -0.116577528649066 + E+PT2 = -154.241632310052 +/- 2.168726823805738E-004 + E+rPT2 = -154.239095800650 +/- 2.122544223757558E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156351738504327 4.25454917199931 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151564449859114 4.12428036183798 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151803701530469 4.13079073396431 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.212453100796 + Vee = 148.909523508290 + Vecp = 0.000000000000000E+000 + T = 154.185487945385 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.348281123331 + Vee = 148.227759970672 + Vecp = 0.000000000000000E+000 + T = 154.159431244043 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1341 -154.38952676 + -0.1654 -154.39061540 + -0.2026 -154.39275261 + -0.2507 -154.39589802 + -0.3147 -154.39837297 + -0.3866 -154.40180443 + -0.4598 -154.40323638 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1341 -154.24821545 0.14131131 3.84527803 + -0.1616 -154.24487807 0.14573733 3.96571627 + -0.2054 -154.24428175 0.14847086 4.04009949 + -0.2679 -154.24595621 0.14994181 4.08012616 + -0.3377 -154.24762630 0.15074667 4.10202734 + -0.3964 -154.24973403 0.15207039 4.13804778 + -0.4474 -154.25112456 0.15211182 4.13917504 + =========== =================== =================== =================== + +* Number of unique beta determinants 207377 +* Number of unique alpha determinants 207377 + +.. >>>>> [ RES MEM : 42.997742 GB ] [ VIRT MEM : 48.071785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25151.668594 s ] [ CPU TIME: 1787896.239089 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1603692 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.073308803141117 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2779188661 0.000513 0.354E-02 -154.1214117499 0.000642 0.367E-02 + 2 -154.2930358454 0.000031 0.298E-03 -154.1362371538 0.000044 0.505E-03 + 3 -154.2936008016 0.000004 0.630E-04 -154.1368310209 0.000009 0.815E-04 + 4 -154.2936942978 0.000001 0.689E-05 -154.1369695087 0.000001 0.122E-04 + 5 -154.2937121995 0.000000 0.739E-06 -154.1370016390 0.000001 0.434E-05 + 6 -154.2937145812 0.000000 0.132E-06 -154.1370106371 0.000000 0.980E-06 + 7 -154.2937149609 0.000000 0.239E-07 -154.1370131158 0.000000 0.183E-06 + 8 -154.2937150330 0.000000 0.453E-08 -154.1370136070 0.000000 0.407E-07 + 9 -154.2937150474 0.000000 0.815E-09 -154.1370137156 0.000000 0.811E-08 + 10 -154.2937150500 0.000000 0.158E-09 -154.1370137385 0.000000 0.169E-08 + 11 -154.2937150505 0.000000 0.307E-10 -154.1370137434 0.000000 0.444E-09 + 12 -154.2937150506 0.000000 0.571E-11 -154.1370137446 0.000000 0.110E-09 + 13 -154.2937150506 -0.000000 0.116E-11 -154.1370137450 0.000000 0.256E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.735970 GB ] [ VIRT MEM : 49.879986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26802.720802 s ] [ CPU TIME: 1900752.634177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.015606 GB ] [ VIRT MEM : 48.086517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26802.960106 s ] [ CPU TIME: 1900759.533359 s ] <<<<< .. + +* Energy of state 1 -154.2937150506453 +* S^2 of state 1 -0.7154933175807441E-12 +* Energy of state 2 -154.1370137449690 +* S^2 of state 2 0.4894616868238067E-10 +* Saved determinants 1603692 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.093389 + +.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26841.799435 s ] [ CPU TIME: 1901275.654403 s ] <<<<< .. + +* Number of generators 1596131 + +.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26841.803354 s ] [ CPU TIME: 1901275.932031 s ] <<<<< .. + +* Number of selectors 1596131 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 +* PT2 Energy denominator -154.2937150506453 +* PT2 Energy denominator -154.1370137449690 + +.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26843.628020 s ] [ CPU TIME: 1901349.721838 s ] <<<<< .. + +* Number of generators 1583366 + +.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26843.631883 s ] [ CPU TIME: 1901349.999889 s ] <<<<< .. + +* Number of selectors 1583366 +* Number of comb teeth 100 +* pt2_n_tasks_max 159 +* Number of tasks 1741603 +* Number of fragmented tasks 8719 +* Number of threads for PT2 72 +* Memory (Gb) 38.76225360043347 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3974332276 0.745E-03 0.6365349286 0.0181175454 2555.4344 + 4 -154.3961244518 0.155E-02 0.6291833967 0.0178767501 3184.9713 + 5 -154.3951184783 0.163E-02 0.6251174409 0.0176621342 3239.4352 + 6 -154.3942931923 0.160E-02 0.6198168973 0.0175386439 3466.1364 + 9 -154.3945967118 0.105E-02 0.6235769050 0.0175366306 3563.9074 + 10 -154.3943407926 0.951E-03 0.6227548549 0.0174766018 4122.0830 + 14 -154.3935614381 0.871E-03 0.6173494493 0.0173628354 4250.4033 + 15 -154.3932491225 0.870E-03 0.6153729798 0.0173101171 4264.2454 + 17 -154.3931324700 0.770E-03 0.6141397660 0.0173021336 4470.5943 + 18 -154.3929561104 0.747E-03 0.6130809982 0.0172724420 4638.6696 + 20 -154.3927530256 0.691E-03 0.6117622068 0.0172409860 4906.2230 + 21 -154.3927268066 0.658E-03 0.6115476956 0.0172368580 6214.5102 + 32 -154.3932157448 0.468E-03 0.6150615631 0.0173080851 6226.0751 + 34 -154.3931825079 0.444E-03 0.6147529585 0.0173067154 6303.6334 + 37 -154.3933220933 0.407E-03 0.6156931822 0.0173270547 6333.4303 + 38 -154.3933221954 0.396E-03 0.6155926888 0.0173306008 6901.5884 + 43 -154.3934705913 0.385E-03 0.6167035152 0.0173522792 7392.8248 + 44 -154.3934813441 0.383E-03 0.6166498652 0.0173566310 7552.2382 + 47 -154.3934757611 0.358E-03 0.6168555092 0.0173512145 7636.5057 + 50 -154.3934755552 0.345E-03 0.6168974566 0.0173489249 7691.1209 + 53 -154.3934658705 0.336E-03 0.6168786297 0.0173458509 8060.9563 + 63 -154.3935416260 0.297E-03 0.6173936388 0.0173582599 8080.2873 + 67 -154.3935348899 0.283E-03 0.6173381533 0.0173584814 8135.5543 + 68 -154.3935678500 0.280E-03 0.6174664083 0.0173659311 8370.8772 + 73 -154.3935427298 0.273E-03 0.6174370773 0.0173590671 9031.4125 + 79 -154.3934510489 0.263E-03 0.6166665682 0.0173488023 9038.6666 + 81 -154.3933869268 0.264E-03 0.6163049162 0.0173369449 9280.3363 + 91 -154.3933312851 0.257E-03 0.6158766662 0.0173300251 9406.9363 + 93 -154.3933677137 0.253E-03 0.6159355518 0.0173396788 9506.3923 + 98 -154.3933344110 0.244E-03 0.6157835617 0.0173338756 9608.0484 + 100 -154.3932739245 0.244E-03 0.6153617955 0.0173249237 9671.5463 + 101 -154.3932759505 0.242E-03 0.6153773071 0.0173250882 9810.4405 + 103 -154.3932191374 0.241E-03 0.6150235171 0.0173154370 9941.6154 + 107 -154.3932773174 0.232E-03 0.6155302377 0.0173221578 10060.4804 + 110 -154.3932563823 0.230E-03 0.6154617708 0.0173164789 10072.0674 + 111 -154.3932282906 0.230E-03 0.6152390337 0.0173127047 10131.3852 + 112 -154.3932290433 0.228E-03 0.6152503011 0.0173127375 10353.1153 + 114 -154.3932207138 0.224E-03 0.6151146594 0.0173126381 10426.1313 + 118 -154.3931870761 0.218E-03 0.6149557632 0.0173058605 10609.4264 + 119 -154.3932138713 0.218E-03 0.6151071833 0.0173106869 11093.4463 + 127 -154.3931843924 0.217E-03 0.6148260778 0.0173089561 11156.3713 + 134 -154.3931902541 0.211E-03 0.6151023207 0.0173048654 11518.7963 + 143 -154.3931966543 0.206E-03 0.6153061933 0.0173008451 11724.9903 + 145 -154.3932090505 0.204E-03 0.6153344853 0.0173039828 11741.9654 + 149 -154.3932354222 0.200E-03 0.6155739593 0.0173067428 11950.4314 + 151 -154.3932107892 0.197E-03 0.6153871065 0.0173031735 12028.6746 + 152 -154.3932014521 0.196E-03 0.6152811389 0.0173029072 12035.5380 + 153 -154.3932232795 0.196E-03 0.6154218105 0.0173063313 12087.9048 + 154 -154.3932089866 0.195E-03 0.6152988562 0.0173046665 12115.9960 + 156 -154.3932249911 0.193E-03 0.6153597351 0.0173084879 12159.0573 + 157 -154.3932419303 0.193E-03 0.6154345020 0.0173121175 12254.7277 + 159 -154.3932289181 0.191E-03 0.6153630627 0.0173095011 12267.8418 + 160 -154.3932209465 0.190E-03 0.6153178739 0.0173079603 12329.0416 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39182.430367 s ] [ CPU TIME: 2785082.812862 s ] <<<<< .. + +* Number of generators 1585764 + +.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39182.434193 s ] [ CPU TIME: 2785083.085159 s ] <<<<< .. + +* Number of selectors 1585764 +* Number of comb teeth 100 +* pt2_n_tasks_max 159 +* Number of tasks 1779606 +* Number of fragmented tasks 10860 +* Number of threads for PT2 72 +* Memory (Gb) 38.76237214460969 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2399289962 0.200E-02 0.6288655180 0.0181962695 2598.5854 + 4 -154.2405561129 0.140E-02 0.6316639061 0.0183317430 2942.8508 + 5 -154.2415015095 0.152E-02 0.6368648579 0.0185099716 3765.6298 + 6 -154.2423599380 0.152E-02 0.6417366718 0.0186746290 3853.0218 + 12 -154.2418921574 0.709E-03 0.6382879396 0.0186061858 4274.4728 + 13 -154.2416597565 0.693E-03 0.6368553073 0.0185643821 4492.9545 + 15 -154.2416654518 0.623E-03 0.6371108125 0.0185574286 5009.8989 + 19 -154.2413725656 0.787E-03 0.6348663087 0.0185182125 5432.2943 + 25 -154.2418300880 0.701E-03 0.6376820851 0.0185927439 5812.2748 + 27 -154.2418154965 0.653E-03 0.6378784992 0.0185848268 6403.8737 + 30 -154.2420311819 0.594E-03 0.6390625938 0.0186251627 6808.3578 + 34 -154.2423524016 0.556E-03 0.6411536133 0.0186742485 7129.3038 + 41 -154.2420883339 0.448E-03 0.6395949200 0.0186330205 7393.0972 + 42 -154.2419821750 0.443E-03 0.6390280090 0.0186134502 7679.3732 + 43 -154.2419833383 0.433E-03 0.6391542066 0.0186110055 7708.3725 + 44 -154.2419587248 0.414E-03 0.6387458178 0.0186133952 7730.7758 + 45 -154.2418894686 0.411E-03 0.6384934203 0.0185965626 7737.2996 + 47 -154.2418069111 0.394E-03 0.6381767768 0.0185758466 7843.2198 + 49 -154.2419300877 0.392E-03 0.6389023576 0.0185988654 7982.1241 + 53 -154.2419164590 0.356E-03 0.6390883287 0.0185883421 8287.0689 + 58 -154.2418511489 0.326E-03 0.6386414666 0.0185794354 8733.0758 + 60 -154.2419438495 0.322E-03 0.6392638492 0.0185936345 9590.0524 + 67 -154.2420834810 0.304E-03 0.6401086131 0.0186152163 10003.9971 + 97 -154.2423140000 0.272E-03 0.6417433736 0.0186463622 10246.0897 + 104 -154.2423090590 0.265E-03 0.6419535497 0.0186390264 10374.3147 + 106 -154.2423406799 0.267E-03 0.6421625065 0.0186426632 10541.6805 + 113 -154.2423110886 0.254E-03 0.6419192658 0.0186388824 10712.2578 + 115 -154.2423131568 0.253E-03 0.6419521954 0.0186390113 10907.3709 + 122 -154.2422364112 0.240E-03 0.6414163200 0.0186267470 10959.1128 + 123 -154.2422241811 0.238E-03 0.6413630544 0.0186239787 11138.5598 + 125 -154.2421836672 0.236E-03 0.6411097233 0.0186170229 11996.7038 + 143 -154.2421415678 0.211E-03 0.6407980319 0.0186105173 12574.1860 + 146 -154.2421207843 0.208E-03 0.6406925982 0.0186060488 12636.8868 + 147 -154.2421209162 0.206E-03 0.6407301037 0.0186051200 12643.7738 + 148 -154.2421041709 0.206E-03 0.6406222239 0.0186024348 12656.3093 + 152 -154.2420289609 0.205E-03 0.6402175832 0.0185886935 12684.7550 + 153 -154.2420249788 0.203E-03 0.6401989449 0.0185877808 12883.2208 + 155 -154.2419818383 0.201E-03 0.6399182572 0.0185807161 12946.5427 + 158 -154.2419387144 0.199E-03 0.6396693559 0.0185729367 13069.7631 +========== ================= =========== =============== =============== ================= + n_d = 2267962 + Using pt2-matching weight in selection + # PT2 weight 0.9668578 1.034278 + # Total weight 0.9668578 1.093389 + +.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52268.609759 s ] [ CPU TIME: 3722399.402839 s ] <<<<< .. + +* Number of generators 1596131 + +.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52268.613650 s ] [ CPU TIME: 3722399.682866 s ] <<<<< .. + +* Number of selectors 1596131 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.271155 +* Correlation ratio 0.8592248404939639 + +Summary at N_det = 1603692 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29371505 -154.13701374 +# Excit. (au) 0.00000000 0.15670131 +# Excit. (eV) 0.00000000 4.26406138 +# PT2 -0.09947093 0.00018439 -0.10491566 0.00019041 +# rPT2 -0.09777923 0.00018125 -0.10300251 0.00018693 +# +# E+PT2 -154.39318598 0.00018439 -154.24192940 0.00019041 +# E+rPT2 -154.39149428 0.00018125 -154.24001626 0.00018693 +# Excit. (au) 0.00000000 0.00026076 0.15125658 0.00026505 +# Excit. (eV) 0.00000000 0.00709576 4.11590269 0.00721247 +# ============ ============================= ============================= + + N_det = 1603692 + N_states = 2 + N_sop = 178132 + + * State 1 + < S^2 > = -7.154933175807441E-013 + E = -154.293715050645 + Variance = 0.615138102730915 + PT norm = 0.131534089177045 + PT2 = -9.947092852953163E-002 + rPT2 = -9.777922890965592E-002 + E+PT2 = -154.393185979175 +/- 1.843880983340572E-004 + E+rPT2 = -154.391494279555 +/- 1.812522145087774E-004 + + * State 2 + < S^2 > = 4.894616868238067E-011 + E = -154.137013744969 + Variance = 0.639527859769891 + PT norm = 0.136285585005889 + PT2 = -0.104915657933067 + rPT2 = -0.103002513890584 + E+PT2 = -154.241929402902 +/- 1.904056565611486E-004 + E+rPT2 = -154.240016258860 +/- 1.869335966734108E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156701305676279 4.26406138296807 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151256576272743 4.11590269156387 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151478020695350 4.12192850358144 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.202571780255 + Vee = 148.868722988335 + Vecp = 0.000000000000000E+000 + T = 154.201562104659 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.411888395809 + Vee = 148.240543162569 + Vecp = 0.000000000000000E+000 + T = 154.195759851655 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1120 -154.39557539 + -0.1341 -154.39200431 + -0.1654 -154.39157633 + -0.2026 -154.39279471 + -0.2507 -154.39518726 + -0.3147 -154.39733947 + -0.3866 -154.40035478 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1166 -154.24700038 0.14857501 4.04293356 + -0.1341 -154.24765798 0.14434633 3.92786530 + -0.1616 -154.24568453 0.14589180 3.96991975 + -0.2054 -154.24487251 0.14792220 4.02516971 + -0.2679 -154.24599601 0.14919125 4.05970222 + -0.3377 -154.24735844 0.14998103 4.08119327 + -0.3964 -154.24915787 0.15119691 4.11427905 + =========== =================== =================== =================== + +* Number of unique beta determinants 413800 +* Number of unique alpha determinants 413800 + +.. >>>>> [ RES MEM : 46.583389 GB ] [ VIRT MEM : 51.989044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52799.700398 s ] [ CPU TIME: 3758320.009321 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3856878 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.003498975187540 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2928944058 0.000335 0.263E-02 -154.1360648616 0.000421 0.311E-02 + 2 -154.3043008762 0.000018 0.292E-03 -154.1493167999 0.000025 0.361E-03 + 3 -154.3046974179 0.000003 0.467E-04 -154.1497746635 0.000004 0.650E-04 + 4 -154.3047767011 0.000001 0.415E-05 -154.1498743364 0.000001 0.799E-05 + 5 -154.3047903978 0.000000 0.677E-06 -154.1498962907 0.000000 0.321E-05 + 6 -154.3047925207 0.000000 0.119E-06 -154.1499024693 0.000000 0.767E-06 + 7 -154.3047929078 0.000000 0.243E-07 -154.1499045461 0.000000 0.163E-06 + 8 -154.3047929877 0.000000 0.565E-08 -154.1499050657 0.000000 0.431E-07 + 9 -154.3047930066 0.000000 0.144E-08 -154.1499051953 0.000000 0.984E-08 + 10 -154.3047930112 0.000000 0.336E-09 -154.1499052252 0.000000 0.212E-08 + 11 -154.3047930123 0.000000 0.775E-10 -154.1499052317 0.000000 0.488E-09 + 12 -154.3047930126 0.000000 0.169E-10 -154.1499052333 0.000000 0.128E-09 + 13 -154.3047930126 0.000000 0.357E-11 -154.1499052337 0.000000 0.339E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 51.045998 GB ] [ VIRT MEM : 56.623421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59652.673825 s ] [ CPU TIME: 4222436.957817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 46.908108 GB ] [ VIRT MEM : 52.311886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59653.293904 s ] [ CPU TIME: 4222443.810031 s ] <<<<< .. + +* Energy of state 1 -154.3047930126473 +* S^2 of state 1 0.3025951161595718E-11 +* Energy of state 2 -154.1499052337361 +* S^2 of state 2 0.1844255449479408E-09 +* Saved determinants 3856878 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.277627 + +.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59747.952196 s ] [ CPU TIME: 4223616.972448 s ] <<<<< .. + +* Number of generators 3835084 + +.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59747.961150 s ] [ CPU TIME: 4223617.607373 s ] <<<<< .. + +* Number of selectors 3835084 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3047930126473 +* PT2 Energy denominator -154.1499052337361 + +.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59752.574717 s ] [ CPU TIME: 4223763.492582 s ] <<<<< .. + +* Number of generators 3797779 + +.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59752.583017 s ] [ CPU TIME: 4223763.500807 s ] <<<<< .. + +* Number of selectors 3797779 +* Number of comb teeth 100 +* pt2_n_tasks_max 380 +* Number of tasks 4115469 +* Number of fragmented tasks 9186 +* Number of threads for PT2 72 +* Memory (Gb) 93.10776123154909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3934826657 0.169E-02 0.5596522502 0.0150787249 4310.6005 + 4 -154.3943673938 0.160E-02 0.5652516101 0.0152117801 4742.7786 + 5 -154.3937377615 0.129E-02 0.5610992434 0.0151017010 5384.3671 + 6 -154.3937790550 0.109E-02 0.5615342134 0.0151024622 6270.8286 + 8 -154.3928614146 0.101E-02 0.5581745667 0.0148987581 6330.3005 + 9 -154.3931375976 0.944E-03 0.5605014371 0.0149303983 7318.5007 + 10 -154.3930865066 0.844E-03 0.5609214109 0.0149056945 7748.5884 + 12 -154.3932850418 0.718E-03 0.5621922931 0.0149429383 8375.8067 + 19 -154.3933417690 0.537E-03 0.5625911264 0.0149465335 8829.9906 + 20 -154.3932601291 0.516E-03 0.5623404920 0.0149269100 10320.8145 + 27 -154.3932100984 0.434E-03 0.5616202078 0.0149227653 10373.1069 + 30 -154.3931624864 0.385E-03 0.5617415737 0.0149034574 10461.6565 + 32 -154.3932616513 0.372E-03 0.5624839854 0.0149150468 10795.1395 + 33 -154.3932289132 0.362E-03 0.5623248993 0.0149079535 11026.0099 + 34 -154.3931767935 0.364E-03 0.5620417942 0.0148989736 11911.3864 + 38 -154.3933138306 0.365E-03 0.5628132342 0.0149230451 12144.1425 + 39 -154.3933773739 0.362E-03 0.5632375915 0.0149334357 12229.4930 + 42 -154.3935276356 0.368E-03 0.5641626601 0.0149593404 13395.8735 + 46 -154.3935777699 0.342E-03 0.5641886481 0.0149748925 13577.7795 + 53 -154.3935047448 0.351E-03 0.5638720076 0.0149599753 13865.1216 + 56 -154.3935638470 0.334E-03 0.5641820404 0.0149705719 13915.3536 + 59 -154.3934112501 0.343E-03 0.5632566044 0.0149464777 14002.6166 + 60 -154.3933896427 0.338E-03 0.5632021758 0.0149410544 14121.4195 + 63 -154.3934211720 0.325E-03 0.5634943722 0.0149451328 14543.3675 + 70 -154.3936232512 0.311E-03 0.5646442107 0.0149808456 14586.4185 + 71 -154.3935712911 0.311E-03 0.5643680008 0.0149711826 14647.5649 + 73 -154.3935075614 0.307E-03 0.5639425523 0.0149624782 14677.8466 + 74 -154.3935084417 0.303E-03 0.5639025354 0.0149634709 14856.0135 + 75 -154.3935628181 0.304E-03 0.5642469948 0.0149720434 14955.1299 + 76 -154.3936119241 0.304E-03 0.5645067496 0.0149820375 15212.7725 + 78 -154.3936643769 0.296E-03 0.5647398956 0.0149928432 15689.2912 + 83 -154.3935154468 0.284E-03 0.5637423044 0.0149698477 15739.3065 + 84 -154.3935530780 0.283E-03 0.5639118442 0.0149770240 15963.7364 + 85 -154.3935873666 0.281E-03 0.5640978894 0.0149829443 16036.1076 + 86 -154.3935464949 0.281E-03 0.5638341925 0.0149762629 16111.5995 + 89 -154.3935249066 0.272E-03 0.5637569272 0.0149707037 16730.9940 + 91 -154.3935739868 0.266E-03 0.5640348187 0.0149792190 16787.7756 + 93 -154.3936186211 0.262E-03 0.5643078227 0.0149863891 16834.4725 + 98 -154.3936538516 0.251E-03 0.5644547282 0.0149945204 17119.6412 + 103 -154.3937350473 0.242E-03 0.5651379279 0.0150040615 17287.9395 + 104 -154.3937016222 0.242E-03 0.5649249543 0.0149984734 17934.4417 + 111 -154.3936556513 0.237E-03 0.5645529164 0.0149926648 18245.9076 + 114 -154.3937191367 0.233E-03 0.5649539709 0.0150030527 18564.4515 + 120 -154.3936696264 0.226E-03 0.5646656583 0.0149936794 18689.1875 + 124 -154.3937136338 0.216E-03 0.5648158506 0.0150036799 19853.7959 + 137 -154.3937905508 0.201E-03 0.5652958381 0.0150155425 19977.8304 + 140 -154.3937449668 0.200E-03 0.5650570824 0.0150067960 20090.2496 + 142 -154.3937435993 0.197E-03 0.5650550804 0.0150061175 20724.8002 + 153 -154.3937142560 0.186E-03 0.5648489096 0.0150020564 20907.4305 + 154 -154.3937158657 0.185E-03 0.5648321332 0.0150030506 21760.7175 + 161 -154.3936636247 0.177E-03 0.5643730435 0.0149974040 22551.1976 + 162 -154.3936704971 0.176E-03 0.5644062056 0.0149988205 22565.2827 + 177 -154.3937220326 0.170E-03 0.5649080615 0.0150036146 23022.3606 + 181 -154.3936951349 0.168E-03 0.5648046740 0.0149977254 23037.9791 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82815.242759 s ] [ CPU TIME: 5876785.465270 s ] <<<<< .. + +* Number of generators 3806075 + +.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82815.251102 s ] [ CPU TIME: 5876785.473536 s ] <<<<< .. + +* Number of selectors 3806075 +* Number of comb teeth 100 +* pt2_n_tasks_max 381 +* Number of tasks 4195815 +* Number of fragmented tasks 11657 +* Number of threads for PT2 72 +* Memory (Gb) 93.10820974875242 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2466017799 0.470E-03 0.6062658632 0.0165233100 8395.4564 + 18 -154.2421395620 0.100E-02 0.5775587663 0.0158350736 8818.5003 + 19 -154.2423034199 0.951E-03 0.5791119500 0.0158510485 9751.7224 + 23 -154.2423185092 0.819E-03 0.5796056670 0.0158437995 9780.8301 + 24 -154.2423627921 0.785E-03 0.5798197670 0.0158522173 10383.6785 + 28 -154.2423956416 0.672E-03 0.5800950163 0.0158582124 11270.7794 + 32 -154.2424077985 0.580E-03 0.5801806973 0.0158597957 13571.5412 + 41 -154.2423773622 0.476E-03 0.5799160177 0.0158531720 13909.7953 + 44 -154.2425335146 0.460E-03 0.5810108490 0.0158766574 13987.3464 + 45 -154.2425061410 0.450E-03 0.5808459660 0.0158728827 14415.0385 + 53 -154.2427589001 0.442E-03 0.5820398929 0.0159229690 15311.8383 + 63 -154.2427613011 0.383E-03 0.5819410053 0.0159256147 16112.9103 + 65 -154.2428239720 0.374E-03 0.5823932715 0.0159349352 16514.1333 + 70 -154.2427936604 0.362E-03 0.5823302122 0.0159267636 16621.9674 + 71 -154.2427615319 0.353E-03 0.5821759993 0.0159209529 16660.5200 + 79 -154.2427526913 0.319E-03 0.5820072845 0.0159224566 16718.0343 + 80 -154.2426842271 0.322E-03 0.5815866080 0.0159108098 16761.4125 + 81 -154.2426778564 0.318E-03 0.5815021290 0.0159117439 17025.9403 + 83 -154.2427332658 0.315E-03 0.5820697695 0.0159157913 17213.5818 + 86 -154.2427487443 0.316E-03 0.5821560137 0.0159183321 17277.6085 + 87 -154.2427484061 0.312E-03 0.5821525756 0.0159181409 17600.9342 + 90 -154.2427821218 0.301E-03 0.5822580801 0.0159273588 17618.9384 + 91 -154.2427710590 0.298E-03 0.5821979382 0.0159253331 17720.7165 + 93 -154.2427698355 0.296E-03 0.5822714203 0.0159234091 18109.5484 + 96 -154.2427099100 0.289E-03 0.5821346604 0.0159080230 18198.3383 + 98 -154.2426879941 0.284E-03 0.5819056228 0.0159059342 18414.6053 + 100 -154.2427051935 0.282E-03 0.5821809910 0.0159042631 18881.8094 + 104 -154.2426315709 0.278E-03 0.5816971047 0.0158927209 18905.1104 + 105 -154.2426667049 0.275E-03 0.5818439866 0.0159004209 19277.3713 + 109 -154.2426991813 0.269E-03 0.5819579441 0.0159088847 19690.3566 + 117 -154.2426701871 0.252E-03 0.5816439013 0.0159064667 19738.9245 + 119 -154.2426887311 0.248E-03 0.5817761655 0.0159089921 20587.3023 + 127 -154.2428077926 0.239E-03 0.5826447389 0.0159258526 21070.2481 + 134 -154.2428632971 0.230E-03 0.5828838364 0.0159376722 21115.4144 + 135 -154.2428975291 0.230E-03 0.5830823265 0.0159436957 21958.7292 + 144 -154.2428856249 0.223E-03 0.5831519009 0.0159377589 22152.7424 + 149 -154.2428190549 0.220E-03 0.5827467752 0.0159264969 22316.3005 + 151 -154.2428077817 0.217E-03 0.5826471658 0.0159251411 22389.4763 + 152 -154.2428218084 0.216E-03 0.5827378886 0.0159275782 23687.8233 + 167 -154.2428314844 0.201E-03 0.5826039906 0.0159323238 23881.0954 + 169 -154.2428446609 0.200E-03 0.5827170765 0.0159343703 24511.6893 + 177 -154.2428123922 0.196E-03 0.5826891863 0.0159248968 24817.4646 + 186 -154.2427356517 0.195E-03 0.5821001526 0.0159139161 25048.6594 + 190 -154.2427139941 0.192E-03 0.5819423612 0.0159110421 25154.5793 + 191 -154.2427276629 0.191E-03 0.5819908921 0.0159143982 25223.6848 + 192 -154.2427326797 0.190E-03 0.5819780408 0.0159163258 25615.0975 + 196 -154.2427222429 0.186E-03 0.5819531226 0.0159140253 25778.5933 + 198 -154.2427460496 0.185E-03 0.5821429233 0.0159171950 26175.5749 + 199 -154.2427536422 0.184E-03 0.5821664093 0.0159191907 26189.8703 + 206 -154.2428137783 0.178E-03 0.5825549862 0.0159288377 26194.0015 + 212 -154.2428690110 0.175E-03 0.5828568807 0.0159395336 26213.2096 + 214 -154.2428743960 0.176E-03 0.5828853771 0.0159406979 26268.4109 + 215 -154.2428579709 0.176E-03 0.5827762786 0.0159380088 26344.3636 + 216 -154.2428557906 0.175E-03 0.5827688486 0.0159373569 26435.2969 +========== ================= =========== =============== =============== ================= + n_d = 5454449 + Using pt2-matching weight in selection + # PT2 weight 0.8316464 1.202434 + # Total weight 0.8316464 1.277627 + +.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109278.059222 s ] [ CPU TIME: 7773350.007641 s ] <<<<< .. + +* Number of generators 3835084 + +.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109278.067429 s ] [ CPU TIME: 7773350.015761 s ] <<<<< .. + +* Number of selectors 3835084 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.392608 +* Correlation ratio 0.8740631955166015 + +Summary at N_det = 3856878 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.30479301 -154.14990523 +# Excit. (au) 0.00000000 0.15488778 +# Excit. (eV) 0.00000000 4.21471279 +# PT2 -0.08889725 0.00016046 -0.09293080 0.00017522 +# rPT2 -0.08758401 0.00015809 -0.09147333 0.00017247 +# +# E+PT2 -154.39369026 0.00016046 -154.24283603 0.00017522 +# E+rPT2 -154.39237703 0.00015809 -154.24137856 0.00017247 +# Excit. (au) 0.00000000 0.00022692 0.15085423 0.00023759 +# Excit. (eV) 0.00000000 0.00617494 4.10495439 0.00646522 +# ============ ============================= ============================= + + N_det = 3856878 + N_states = 2 + N_sop = 342566 + + * State 1 + < S^2 > = 3.025951161595718E-012 + E = -154.304793012647 + Variance = 0.564888306389383 + PT norm = 0.122450031810857 + PT2 = -8.889725056549830E-002 + rPT2 = -8.758401494414425E-002 + E+PT2 = -154.393690263213 +/- 1.604601260263565E-004 + E+rPT2 = -154.392377027591 +/- 1.580897270324133E-004 + + * State 2 + < S^2 > = 1.844255449479408E-010 + E = -154.149905233736 + Variance = 0.582673315871500 + PT norm = 0.126227084807846 + PT2 = -9.293079568961218E-002 + rPT2 = -9.147332585620591E-002 + E+PT2 = -154.242836029426 +/- 1.752218389767681E-004 + E+rPT2 = -154.241378559592 +/- 1.724737666874101E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.154887778911188 4.21471278684357 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150854233787075 4.10495439060069 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150998467999131 4.10887920495419 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.194601004688 + Vee = 148.835021904829 + Vecp = 0.000000000000000E+000 + T = 154.216214450595 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.471335635301 + Vee = 148.253399367023 + Vecp = 0.000000000000000E+000 + T = 154.229459397926 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0978 -154.39996045 + -0.1120 -154.39746347 + -0.1341 -154.39404404 + -0.1654 -154.39285847 + -0.2026 -154.39340516 + -0.2507 -154.39518411 + -0.3147 -154.39697482 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1030 -154.25218714 0.14777331 4.02111811 + -0.1166 -154.24952142 0.14794205 4.02570974 + -0.1341 -154.24882650 0.14521754 3.95157219 + -0.1616 -154.24690287 0.14595560 3.97165582 + -0.2054 -154.24577071 0.14763445 4.01733952 + -0.2679 -154.24639283 0.14879128 4.04881844 + -0.3377 -154.24744695 0.14952787 4.06886223 + =========== =================== =================== =================== + +* Number of unique beta determinants 831325 +* Number of unique alpha determinants 831325 + +.. >>>>> [ RES MEM : 54.683533 GB ] [ VIRT MEM : 61.459026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111723.680596 s ] [ CPU TIME: 7938078.689818 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 9262910 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.07836394757032 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3005713266 0.002060 0.342E-02 -154.1481169107 0.000588 0.312E-02 + 2 -154.3135925257 0.000135 0.379E-03 -154.1608178311 0.000044 0.414E-03 + 3 -154.3141997730 0.000028 0.593E-04 -154.1613583726 0.000009 0.667E-04 + 4 -154.3143033128 0.000004 0.585E-05 -154.1614632212 0.000003 0.843E-05 + 5 -154.3143200855 0.000001 0.101E-05 -154.1614846189 0.000001 0.294E-05 + 6 -154.3143229745 0.000000 0.166E-06 -154.1614902131 0.000000 0.653E-06 + 7 -154.3143235642 0.000000 0.399E-07 -154.1614920350 0.000000 0.164E-06 + 8 -154.3143237046 0.000000 0.990E-08 -154.1614925793 0.000000 0.535E-07 + 9 -154.3143237382 0.000000 0.248E-08 -154.1614927495 0.000000 0.162E-07 + 10 -154.3143237465 0.000000 0.591E-09 -154.1614927986 0.000000 0.416E-08 + 11 -154.3143237486 0.000000 0.159E-09 -154.1614928114 0.000000 0.112E-08 + 12 -154.3143237492 0.000000 0.434E-10 -154.1614928150 0.000000 0.310E-09 + 13 -154.3143237493 -0.000000 0.127E-10 -154.1614928160 0.000000 0.874E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.412910 GB ] [ VIRT MEM : 72.604038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143344.402234 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 55.198814 GB ] [ VIRT MEM : 61.974628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143345.775371 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3143237493018 +* S^2 of state 1 -0.6324285996602456E-11 +* Energy of state 2 -154.1614928159771 +* S^2 of state 2 0.2147634033609718E-09 +* Saved determinants 9262910 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.398112 + +.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143571.130896 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9198673 + +.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143571.151765 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9198673 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3143237493018 +* PT2 Energy denominator -154.1614928159771 + +.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143583.952461 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9087608 + +.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143583.972114 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9087608 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9413312 +* Number of fragmented tasks 9578 +* Number of threads for PT2 34 +* Memory (Gb) 108.0342710843682 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3935345501 0.847E-03 0.5184406716 0.0129254711 8066.2279 + 4 -154.3941506635 0.838E-03 0.5228028861 0.0130194609 8979.2622 + 5 -154.3951736112 0.124E-02 0.5276916742 0.0132339434 9448.6667 + 6 -154.3955863228 0.109E-02 0.5300762942 0.0133014841 10674.8163 + 7 -154.3958307767 0.948E-03 0.5320497383 0.0133265288 11557.9273 + 8 -154.3956863659 0.845E-03 0.5318304327 0.0132946571 12317.6696 + 9 -154.3951473456 0.935E-03 0.5284213898 0.0132068223 13361.1784 + 12 -154.3946638469 0.724E-03 0.5252362503 0.0131341294 14840.1705 + 14 -154.3945246889 0.704E-03 0.5241707238 0.0131175467 15608.0574 + 15 -154.3944444564 0.651E-03 0.5233368156 0.0131109724 16187.4799 + 18 -154.3943620882 0.604E-03 0.5222623419 0.0131088893 17513.3114 + 20 -154.3941779062 0.557E-03 0.5213959277 0.0130765324 18573.0619 + 23 -154.3942706031 0.520E-03 0.5217397476 0.0130952573 18928.9338 + 24 -154.3943972369 0.514E-03 0.5226143471 0.0131133961 18996.9194 + 25 -154.3942541168 0.513E-03 0.5214920757 0.0130954072 19625.0832 + 27 -154.3945572493 0.507E-03 0.5234349247 0.0131452496 20412.8987 + 28 -154.3947547691 0.527E-03 0.5246222495 0.0131783763 22099.1772 + 30 -154.3947075967 0.498E-03 0.5243498333 0.0131703981 22158.3110 + 31 -154.3947643984 0.485E-03 0.5249229976 0.0131760884 22370.9387 + 32 -154.3946648508 0.480E-03 0.5244507037 0.0131555187 23123.8360 + 34 -154.3946113788 0.460E-03 0.5243059493 0.0131432529 23352.9441 + 35 -154.3946832062 0.462E-03 0.5246538758 0.0131560595 23605.0210 + 36 -154.3947029948 0.450E-03 0.5250150740 0.0131533148 24209.5536 + 37 -154.3945846672 0.443E-03 0.5240546589 0.0131395516 24213.7396 + 38 -154.3945160842 0.436E-03 0.5234528925 0.0131316344 24378.7167 + 39 -154.3946151126 0.434E-03 0.5238471324 0.0131531906 24727.4362 + 40 -154.3945510680 0.428E-03 0.5234761921 0.0131421691 25855.9152 + 42 -154.3945172486 0.410E-03 0.5233015183 0.0131356203 26378.5476 + 44 -154.3943746464 0.405E-03 0.5222713691 0.0131140101 27935.3241 + 50 -154.3943591016 0.388E-03 0.5224648140 0.0131047141 28201.2983 + 53 -154.3943485541 0.374E-03 0.5223128445 0.0131047965 28612.3662 + 54 -154.3942633043 0.385E-03 0.5217535486 0.0130909509 28879.7987 + 57 -154.3942599619 0.363E-03 0.5217320213 0.0130898122 28923.7730 + 58 -154.3943009786 0.359E-03 0.5220607916 0.0130945951 29294.5189 + 60 -154.3942951569 0.350E-03 0.5220102027 0.0130939005 29511.2556 + 61 -154.3941996565 0.357E-03 0.5213553571 0.0130804042 29683.5372 + 62 -154.3941949140 0.351E-03 0.5212822486 0.0130802997 29949.8572 + 63 -154.3941527257 0.342E-03 0.5210780710 0.0130721050 30215.6797 + 65 -154.3941265693 0.341E-03 0.5209749225 0.0130672393 30337.9125 + 67 -154.3940179766 0.333E-03 0.5203644246 0.0130477226 30446.0459 + 68 -154.3939974434 0.329E-03 0.5201660920 0.0130462588 30725.5048 + 69 -154.3939899319 0.324E-03 0.5202352027 0.0130428309 31573.7212 + 72 -154.3939852641 0.308E-03 0.5203837153 0.0130384357 32272.1709 + 77 -154.3940981204 0.296E-03 0.5208187595 0.0130636130 32351.0618 + 78 -154.3941203969 0.293E-03 0.5210466849 0.0130652729 32837.0005 + 79 -154.3941281134 0.289E-03 0.5210694732 0.0130667069 33082.6026 + 80 -154.3941513450 0.286E-03 0.5212162675 0.0130704169 33560.8545 + 83 -154.3941059672 0.280E-03 0.5207918546 0.0130670227 34107.3568 + 85 -154.3941243650 0.275E-03 0.5209710977 0.0130679853 34269.7313 + 87 -154.3941123226 0.269E-03 0.5207738256 0.0130684227 34737.1424 + 89 -154.3940506755 0.267E-03 0.5203573759 0.0130600177 34877.1600 + 90 -154.3940525391 0.265E-03 0.5203628311 0.0130608908 34984.0070 + 91 -154.3940341837 0.262E-03 0.5202900648 0.0130568429 35418.5177 + 93 -154.3940727672 0.259E-03 0.5205331980 0.0130633055 35696.1527 + 94 -154.3940470274 0.255E-03 0.5202986579 0.0130613429 36053.9227 + 98 -154.3940710787 0.245E-03 0.5204879535 0.0130643261 36170.8528 + 100 -154.3940860734 0.248E-03 0.5205216967 0.0130679303 36537.8410 + 102 -154.3940776906 0.242E-03 0.5204552488 0.0130668591 37114.8203 + 105 -154.3942046969 0.249E-03 0.5210714277 0.0130922966 38103.8350 + 112 -154.3940922039 0.238E-03 0.5204340479 0.0130719282 38312.6444 + 114 -154.3941024837 0.234E-03 0.5204383925 0.0130747425 38608.8315 + 115 -154.3940646764 0.235E-03 0.5202070764 0.0130682326 39156.9364 + 121 -154.3941049421 0.242E-03 0.5204132979 0.0130756230 39167.7178 + 122 -154.3941287283 0.241E-03 0.5205220793 0.0130803597 39279.0910 + 123 -154.3941140704 0.239E-03 0.5203740958 0.0130791335 39808.7647 + 124 -154.3941517897 0.238E-03 0.5206633721 0.0130840676 40226.2036 + 125 -154.3941865183 0.238E-03 0.5209173483 0.0130888246 40282.4612 + 126 -154.3941688853 0.237E-03 0.5207301531 0.0130875136 40543.1587 + 128 -154.3942056291 0.235E-03 0.5209762122 0.0130935646 40743.9342 + 129 -154.3941909178 0.234E-03 0.5208937110 0.0130908578 41034.5850 + 132 -154.3941851180 0.231E-03 0.5208005783 0.0130908586 41393.9588 + 136 -154.3941615382 0.226E-03 0.5205824784 0.0130883384 41816.4395 + 138 -154.3941739299 0.223E-03 0.5206237999 0.0130914018 42024.0420 + 139 -154.3941930220 0.219E-03 0.5208415977 0.0130920946 42260.0177 + 141 -154.3942506684 0.227E-03 0.5211666585 0.0131023102 42660.0116 + 143 -154.3942323279 0.224E-03 0.5210295961 0.0130999682 42681.9681 + 144 -154.3942117309 0.224E-03 0.5208759158 0.0130970306 42832.5025 + 145 -154.3942529492 0.222E-03 0.5211877262 0.0131024885 43046.3656 + 146 -154.3942629264 0.221E-03 0.5211995760 0.0131051569 43135.1037 + 147 -154.3942397329 0.221E-03 0.5210213801 0.0131020013 43236.8848 + 148 -154.3942517280 0.220E-03 0.5210916140 0.0131041437 43642.4197 + 149 -154.3942492937 0.218E-03 0.5210621482 0.0131038994 43671.0702 + 150 -154.3942447140 0.217E-03 0.5210075307 0.0131037362 43802.8779 + 152 -154.3942570526 0.216E-03 0.5210937216 0.0131054838 44200.8239 + 153 -154.3942924327 0.218E-03 0.5213015489 0.0131117625 44294.7169 + 154 -154.3943243736 0.219E-03 0.5214979841 0.0131169512 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+* Number of tasks 9531874 +* Number of fragmented tasks 12425 +* Number of threads for PT2 33 +* Memory (Gb) 104.9982332161814 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2429162968 0.229E-02 0.5279396322 0.0134794755 9262.9039 + 4 -154.2429061649 0.152E-02 0.5264163350 0.0135031545 9617.9314 + 5 -154.2429772515 0.116E-02 0.5256726377 0.0135470417 10437.9983 + 6 -154.2431892792 0.951E-03 0.5294102512 0.0135153888 12474.6107 + 7 -154.2434069707 0.829E-03 0.5308021979 0.0135533698 12853.9057 + 8 -154.2431142062 0.769E-03 0.5297581374 0.0134916749 14011.6448 + 9 -154.2433327913 0.703E-03 0.5301305863 0.0135459667 14493.3188 + 10 -154.2430833852 0.677E-03 0.5287617491 0.0135001193 15706.8691 + 12 -154.2428456371 0.616E-03 0.5273682744 0.0134587978 17863.5002 + 15 -154.2434139110 0.604E-03 0.5310626223 0.0135526168 18682.2236 + 18 -154.2437711116 0.551E-03 0.5329167521 0.0136191363 19365.1313 + 19 -154.2436849611 0.484E-03 0.5325579542 0.0136039675 19844.8354 + 20 -154.2436110807 0.465E-03 0.5318281709 0.0135988485 20810.1420 + 22 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================= + n_d = 13099732 + Using pt2-matching weight in selection + # PT2 weight 0.7629816 1.310648 + # Total weight 0.7629816 1.398112 + +.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271699.580787 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9198673 + +.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271699.600487 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9198673 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7797946 1.282389 + # Total weight 0.7797946 1.367968 +* Correlation ratio 0.8867340759188889 + +Summary at N_det = 9262910 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.31432375 -154.16149282 +# Excit. (au) 0.00000000 0.15283093 +# Excit. (eV) 0.00000000 4.15874315 +# PT2 -0.07989699 0.00015294 -0.08228385 0.00016062 +# rPT2 -0.07886372 0.00015096 -0.08117555 0.00015845 +# +# E+PT2 -154.39422074 0.00015294 -154.24377667 0.00016062 +# E+rPT2 -154.39318747 0.00015096 -154.24266837 0.00015845 +# Excit. (au) 0.00000000 0.00021629 0.15044407 0.00022179 +# Excit. (eV) 0.00000000 0.00588557 4.09379326 0.00603510 +# ============ ============================= ============================= + + N_det = 9262910 + N_states = 2 + N_sop = 679231 + + * State 1 + < S^2 > = -6.324285996602456E-012 + E = -154.314323749302 + Variance = 0.520831515141700 + PT norm = 0.114463638662842 + PT2 = -7.989698582113113E-002 + rPT2 = -7.886371931883780E-002 + E+PT2 = -154.394220735123 +/- 1.529405834704241E-004 + E+rPT2 = -154.393187468621 +/- 1.509626817997031E-004 + + * State 2 + < S^2 > = 2.147634033609718E-010 + E = -154.161492815977 + Variance = 0.531980220539726 + PT norm = 0.116846374341055 + PT2 = -8.228384912571440E-002 + rPT2 = -8.117555319382939E-002 + E+PT2 = -154.243776665103 +/- 1.606178994714248E-004 + E+rPT2 = -154.242668369171 +/- 1.584545081563184E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152830933324708 4.15874314575993 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150444070020125 4.09379326165033 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150519099449724 4.09583491721893 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187724495655 + Vee = 148.805450351011 + Vecp = 0.000000000000000E+000 + T = 154.229378758726 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.514412472336 + Vee = 148.257034715802 + Vecp = 0.000000000000000E+000 + T = 154.257313303941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0876 -154.40051685 + -0.0978 -154.40022965 + -0.1120 -154.39849240 + -0.1341 -154.39551733 + -0.1654 -154.39400960 + -0.2026 -154.39411142 + -0.2507 -154.39542912 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0915 -154.25283571 0.14768114 4.01861003 + -0.1030 -154.25251274 0.14771691 4.01958338 + -0.1166 -154.25076584 0.14772656 4.01984613 + -0.1341 -154.24983180 0.14568553 3.96430686 + -0.1616 -154.24800867 0.14600093 3.97288933 + -0.2054 -154.24668725 0.14742417 4.01161758 + -0.2679 -154.24691869 0.14851043 4.04117615 + =========== =================== =================== =================== + +* Number of unique beta determinants 1643622 +* Number of unique alpha determinants 1643622 + +.. >>>>> [ RES MEM : 71.304237 GB ] [ VIRT MEM : 81.048855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 283233.605080 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 22152680 +* Number of threads for diagonalization 72 +* Memory(Gb) 36.87972166761756 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3092691023 0.001483 0.427E-02 -154.1587910924 0.002188 0.359E-02 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 83.825161 GB ] [ VIRT MEM : 106.441719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294690.281854 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 71.116413 GB ] [ VIRT MEM : 80.857227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294691.615896 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3092691022736 +* S^2 of state 1 0.1482634877864326E-02 +* Energy of state 2 -154.1587910923836 +* S^2 of state 2 0.2188369835556211E-02 +* Saved determinants 22152680 +Wall time: 82:00:37 + +Date: 05/03/2021 10:29:18 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.33:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010844 s ] [ CPU TIME: 0.775554 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020336 s ] [ CPU TIME: 1.333994 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059730 s ] [ CPU TIME: 3.653320 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083761 s ] [ CPU TIME: 5.130526 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114075 s ] [ CPU TIME: 6.973691 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117646 s ] [ CPU TIME: 7.199429 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146554 s ] [ CPU TIME: 9.037973 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153157 s ] [ CPU TIME: 9.344879 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157264 s ] [ CPU TIME: 9.620434 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158372 s ] [ CPU TIME: 9.698268 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.372494 s ] [ CPU TIME: 21.749359 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036613 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376244 s ] [ CPU TIME: 22.004929 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.390194 s ] [ CPU TIME: 22.951678 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.392625 s ] [ CPU TIME: 23.117269 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8039.60849600000 s + wall time : 127.908895969391 s ( x 62.8541778511161 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645981 GB ] [ VIRT MEM : 13.285618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.241713 s ] [ CPU TIME: 8052.123815 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 22.81250 % in 94.4237120151520 s 10671.7891731262 MB + 36.56250 % in 168.260272026062 s 11177.5631942749 MB + 59.37500 % in 261.578640937805 s 11115.1976623535 MB + 86.87500 % in 342.193333148956 s 10926.3374748230 MB + Molecular integrals provided: + Size of MO map 10828.4346427917 MB + Number of MO integrals: 560270739 + cpu time : 24227.3469990000 s + wall time : 372.686296939850 s ( x 65.0073458507389 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.763505 s ] [ CPU TIME: 32277.295287 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.768776 s ] [ CPU TIME: 32277.648109 s ] <<<<< .. + +* Number of determinants 22152680 +* Dimension of the psi arrays 22152680 + Read psi_coef 22152680 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.179340 s ] [ CPU TIME: 33347.362786 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.179842 s ] [ CPU TIME: 33347.363157 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 25.494057 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.897762 s ] [ CPU TIME: 38466.736886 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.956102 s ] [ CPU TIME: 38467.968545 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 993.956742 s ] [ CPU TIME: 38468.012080 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.224052 GB ] [ VIRT MEM : 33.930984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.116703 s ] [ CPU TIME: 38573.461900 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198231 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.147830 s ] [ CPU TIME: 38575.517337 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.148468 s ] [ CPU TIME: 38575.563029 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.149966 s ] [ CPU TIME: 38575.667277 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.150633 s ] [ CPU TIME: 38575.715118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 997.151986 s ] [ CPU TIME: 38575.809723 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 1643622 +* Number of unique alpha determinants 1643622 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.717158 s ] [ CPU TIME: 38970.168809 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.732224 s ] [ CPU TIME: 38971.206955 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.790878 s ] [ CPU TIME: 38975.293632 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.791558 s ] [ CPU TIME: 38975.340871 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.804248 s ] [ CPU TIME: 38976.233692 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1016.827532 s ] [ CPU TIME: 38977.882654 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.736646 s ] [ CPU TIME: 835661.879947 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.791062 s ] [ CPU TIME: 835661.880907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.826478 s ] [ CPU TIME: 835661.882048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.826680 s ] [ CPU TIME: 835661.882193 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12667.854478 s ] [ CPU TIME: 835661.883026 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.099991 s ] [ CPU TIME: 835697.223077 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.113332 s ] [ CPU TIME: 835697.223610 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1404063 + +.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.625030 s ] [ CPU TIME: 835733.836480 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12670.675900 s ] [ CPU TIME: 835737.440154 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 40.365891 GB ] [ VIRT MEM : 52.085777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.245501 s ] [ CPU TIME: 835748.062037 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.910614 s ] [ CPU TIME: 835795.778382 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.953387 s ] [ CPU TIME: 835798.808661 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.967088 s ] [ CPU TIME: 835799.779465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12671.967372 s ] [ CPU TIME: 835799.800218 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 22152680 +* Number of threads for diagonalization 72 +* Memory(Gb) 36.87972166761756 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3092691023 0.001483 0.427E-02 -154.1587910945 0.002188 0.359E-02 + 2 -154.3225684663 0.000148 0.521E-03 -154.1720467679 0.000281 0.482E-03 + 3 -154.3235742169 0.000030 0.667E-04 -154.1727970546 0.000073 0.550E-04 + 4 -154.3237385580 0.000006 0.973E-05 -154.1729177649 0.000019 0.810E-05 + 5 -154.3237667923 0.000001 0.167E-05 -154.1729408821 0.000004 0.223E-05 + 6 -154.3237717960 0.000000 0.292E-06 -154.1729465054 0.000001 0.594E-06 + 7 -154.3237727870 0.000000 0.585E-07 -154.1729483640 0.000000 0.188E-06 + 8 -154.3237729982 0.000000 0.141E-07 -154.1729489657 0.000000 0.578E-07 + 9 -154.3237730479 0.000000 0.351E-08 -154.1729491499 0.000000 0.202E-07 + 10 -154.3237730602 0.000000 0.101E-08 -154.1729492113 0.000000 0.599E-08 + 11 -154.3237730636 0.000000 0.281E-09 -154.1729492307 0.000000 0.168E-08 + 12 -154.3237730646 0.000000 0.766E-10 -154.1729492364 0.000000 0.493E-09 + 13 -154.3237730648 0.000000 0.217E-10 -154.1729492380 0.000000 0.146E-09 + 14 -154.3237730649 -0.000000 0.552E-11 -154.1729492385 0.000000 0.393E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 66.022968 GB ] [ VIRT MEM : 77.694660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173660.629727 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.440277 GB ] [ VIRT MEM : 52.110168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173663.093204 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3237730649148 +* S^2 of state 1 -0.1235748733453803E-10 +* Energy of state 2 -154.1729492385172 +* S^2 of state 2 0.1113671940842303E-09 +* Saved determinants 22152680 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174211.789088 s ] [ CPU TIME: ************** s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.071104 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174211.864921 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.809561 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.812743 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21979337 + +.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174222.860853 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21979337 +* Number of comb teeth 100 +* Number of core MOs 4 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3237730649148 +* PT2 Energy denominator -154.1729492385172 + +.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174252.632958 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21681882 + +.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174252.677850 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21681882 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 22013539 +* Number of fragmented tasks 9929 +* Number of threads for PT2 23 +* Memory (Gb) 112.8176743616909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 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0.0113653024 ********** + 347 -154.3951015438 0.142E-03 0.4780909510 0.0113632420 ********** +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321062.874714 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21805517 + +.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321062.919935 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21805517 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 22222591 +* Number of fragmented tasks 13113 +* Number of threads for PT2 22 +* Memory (Gb) 108.4118082023785 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2420147584 0.123E-02 0.4632671553 0.0110314100 19684.3516 + 4 -154.2431361503 0.143E-02 0.4696206091 0.0112363204 23570.4658 + 5 -154.2438645641 0.138E-02 0.4745301101 0.0113507908 25270.1297 + 6 -154.2438936935 0.112E-02 0.4757802099 0.0113222662 28089.3978 + 7 -154.2441681990 0.981E-03 0.4763822062 0.0113881539 30688.2094 + 8 -154.2447775437 0.107E-02 0.4801712921 0.0114954049 32832.2913 + 9 -154.2448651968 0.934E-03 0.4803132343 0.0115246143 35738.4832 + 10 -154.2455424219 0.109E-02 0.4837187767 0.0116576932 36329.7184 + 11 -154.2456385745 0.984E-03 0.4838077901 0.0116873438 37803.0839 + 12 -154.2451362399 0.103E-02 0.4802672277 0.0116184239 39251.4187 + 13 -154.2449602244 0.980E-03 0.4802565311 0.0115640184 40508.7248 + 14 -154.2448201843 0.917E-03 0.4792214721 0.0115477011 42552.4708 + 15 -154.2450076416 0.882E-03 0.4800834576 0.0115844085 44319.4972 + 16 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-154.2459424858 0.186E-03 0.4860202623 0.0117416878 ********** + 312 -154.2459345050 0.185E-03 0.4860034330 0.0117395687 ********** + 320 -154.2459546921 0.183E-03 0.4860809924 0.0117435397 ********** + 322 -154.2459467297 0.183E-03 0.4860146682 0.0117424415 ********** + 324 -154.2459563940 0.182E-03 0.4860816168 0.0117440366 ********** + 325 -154.2459580068 0.181E-03 0.4860779338 0.0117445883 ********** + 328 -154.2459740741 0.179E-03 0.4862884665 0.0117443031 ********** + 329 -154.2459699438 0.179E-03 0.4862605526 0.0117436639 ********** + 331 -154.2459592735 0.178E-03 0.4862374335 0.0117409113 ********** + 332 -154.2459502465 0.178E-03 0.4861831046 0.0117393731 ********** + 335 -154.2459422652 0.177E-03 0.4861101364 0.0117384300 ********** + 337 -154.2459273231 0.177E-03 0.4860190024 0.0117359119 ********** + 338 -154.2459523695 0.178E-03 0.4861738622 0.0117399992 ********** + 340 -154.2459664942 0.177E-03 0.4862908653 0.0117418850 ********** + 342 -154.2459869042 0.178E-03 0.4863983805 0.0117457170 ********** + 343 -154.2459705619 0.178E-03 0.4862837421 0.0117432258 ********** + 344 -154.2459674881 0.177E-03 0.4862660941 0.0117426726 ********** + 346 -154.2459420437 0.177E-03 0.4861038978 0.0117384243 ********** + 347 -154.2459319252 0.177E-03 0.4860584205 0.0117363810 ********** + 348 -154.2459377881 0.177E-03 0.4860836440 0.0117373977 ********** + 350 -154.2459121033 0.178E-03 0.4859283062 0.0117330905 ********** + 351 -154.2459070160 0.177E-03 0.4859077822 0.0117319962 ********** + 352 -154.2459062143 0.177E-03 0.4859104932 0.0117317168 ********** + 353 -154.2459013975 0.176E-03 0.4858802951 0.0117308944 ********** + 356 -154.2458993571 0.175E-03 0.4858580768 0.0117307764 ********** + 357 -154.2458820851 0.176E-03 0.4857609309 0.0117277021 ********** + 359 -154.2458929769 0.175E-03 0.4858401931 0.0117294238 ********** + 360 -154.2458890777 0.174E-03 0.4857928370 0.0117292449 ********** + 362 -154.2458835106 0.174E-03 0.4857704775 0.0117280816 ********** + 363 -154.2458855022 0.173E-03 0.4857866743 0.0117281998 ********** + 364 -154.2458759631 0.173E-03 0.4857194245 0.0117267621 ********** + 367 -154.2458668226 0.172E-03 0.4856624194 0.0117254332 ********** + 368 -154.2458682907 0.171E-03 0.4856787487 0.0117255238 ********** + 369 -154.2458809498 0.171E-03 0.4857470631 0.0117278867 ********** + 370 -154.2458944054 0.171E-03 0.4858210770 0.0117303962 ********** + 371 -154.2458612696 0.170E-03 0.4855720874 0.0117256983 ********** + 372 -154.2458510368 0.170E-03 0.4855269668 0.0117235910 ********** + 373 -154.2458462096 0.169E-03 0.4854953377 0.0117228050 ********** + 375 -154.2458405267 0.169E-03 0.4854925728 0.0117211213 ********** + 377 -154.2458451437 0.169E-03 0.4855390028 0.0117216753 ********** + 378 -154.2458508455 0.168E-03 0.4855610696 0.0117228239 ********** + 379 -154.2458456447 0.168E-03 0.4855446254 0.0117216147 ********** + 380 -154.2458446170 0.167E-03 0.4855405794 0.0117214192 ********** + 381 -154.2458386735 0.167E-03 0.4854949572 0.0117206025 ********** + 382 -154.2458368789 0.167E-03 0.4854695707 0.0117205881 ********** + 383 -154.2458380889 0.166E-03 0.4854426560 0.0117215692 ********** + 384 -154.2458525269 0.166E-03 0.4855172849 0.0117243114 ********** + 385 -154.2458487526 0.166E-03 0.4855102838 0.0117234140 ********** + 386 -154.2458480415 0.166E-03 0.4855063095 0.0117232505 ********** + 387 -154.2458479152 0.165E-03 0.4854969841 0.0117233300 ********** + 388 -154.2458432486 0.165E-03 0.4854778491 0.0117223162 ********** + 389 -154.2458481709 0.165E-03 0.4854977690 0.0117233622 ********** + 390 -154.2458390474 0.164E-03 0.4854307901 0.0117220646 ********** + 392 -154.2458334720 0.164E-03 0.4853975985 0.0117212168 ********** + 393 -154.2458384321 0.163E-03 0.4854412887 0.0117217380 ********** + 398 -154.2458097149 0.161E-03 0.4851677470 0.0117190417 ********** + 401 -154.2457960695 0.160E-03 0.4850847940 0.0117168082 ********** + 402 -154.2457956719 0.159E-03 0.4850638760 0.0117171226 ********** + 403 -154.2457941735 0.159E-03 0.4850602125 0.0117167792 ********** + 404 -154.2457915573 0.158E-03 0.4850499934 0.0117162474 ********** + 406 -154.2457882585 0.158E-03 0.4850518791 0.0117151696 ********** + 407 -154.2457782552 0.158E-03 0.4849793849 0.0117136263 ********** + 413 -154.2457395473 0.157E-03 0.4847508275 0.0117069104 ********** + 415 -154.2457373899 0.156E-03 0.4847461797 0.0117063590 ********** + 416 -154.2457426391 0.156E-03 0.4847685473 0.0117074758 ********** + 420 -154.2457189319 0.155E-03 0.4846069057 0.0117034406 ********** + 424 -154.2457117980 0.154E-03 0.4845531811 0.0117024180 ********** + 425 -154.2457165892 0.153E-03 0.4845928522 0.0117030108 ********** + 426 -154.2457164942 0.153E-03 0.4846014410 0.0117027626 ********** + 427 -154.2457137602 0.153E-03 0.4845842801 0.0117022778 ********** + 428 -154.2457131372 0.152E-03 0.4845771574 0.0117022896 ********** + 430 -154.2457040815 0.152E-03 0.4845351818 0.0117004587 ********** + 437 -154.2457040769 0.150E-03 0.4845410037 0.0117004103 ********** + 440 -154.2456786474 0.150E-03 0.4843951680 0.0116960735 ********** + 446 -154.2456648659 0.148E-03 0.4843414502 0.0116932376 ********** + 452 -154.2456448386 0.146E-03 0.4842562880 0.0116891473 ********** + 454 -154.2456430585 0.145E-03 0.4842388728 0.0116889554 ********** + 455 -154.2456360111 0.145E-03 0.4841804174 0.0116880633 ********** +========== ================= =========== =============== =============== ================= + n_d = 31328620 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.071104 + +.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532215.195408 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 21979337 + +.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532215.242473 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 21979337 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9632800 1.038120 + # Total weight 0.9632800 1.111934 +* Correlation ratio 0.8988838515122751 + +Summary at N_det = 22152680 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.32377306 -154.17294924 +# Excit. (au) 0.00000000 0.15082383 +# Excit. (eV) 0.00000000 4.10412696 +# PT2 -0.07131664 0.00014194 -0.07268677 0.00014523 +# rPT2 -0.07051553 0.00014035 -0.07184702 0.00014355 +# +# E+PT2 -154.39508971 0.00014194 -154.24563601 0.00014523 +# E+rPT2 -154.39428860 0.00014035 -154.24479626 0.00014355 +# Excit. (au) 0.00000000 0.00020074 0.14945370 0.00020307 +# Excit. (eV) 0.00000000 0.00546239 4.06684381 0.00552589 +# ============ ============================= ============================= + + N_det = 22152680 + N_states = 2 + N_sop = 1404063 + + * State 1 + < S^2 > = -1.235748733453803E-011 + E = -154.323773064915 + Variance = 0.478039460744076 + PT norm = 0.106586959408393 + PT2 = -7.131664241310792E-002 + rPT2 = -7.051553098493341E-002 + E+PT2 = -154.395089707328 +/- 1.419440265692869E-004 + E+rPT2 = -154.394288595900 +/- 1.403495462628941E-004 + + * State 2 + < S^2 > = 1.113671940842303E-010 + E = -154.172949238517 + Variance = 0.484180417357284 + PT norm = 0.108111346890060 + PT2 = -7.268677259414215E-002 + rPT2 = -7.184702007370874E-002 + E+PT2 = -154.245636011111 +/- 1.452251556473566E-004 + E+rPT2 = -154.244796258591 +/- 1.435473649554222E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150823826397584 4.10412696306444 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.149453696216550 4.06684380725809 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.149492337308800 4.06789528534596 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 60.451042 GB ] [ VIRT MEM : 66.393353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532230.803591 s ] [ CPU TIME: ************** s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187356598781 + Vee = 148.779492578934 + Vecp = 0.000000000000000E+000 + T = 154.245519318317 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.561296689664 + Vee = 148.261983975818 + Vecp = 0.000000000000000E+000 + T = 154.287791838713 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.903067 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.924593 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532386.971241 s ] [ CPU TIME: ************** s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 532387.087700 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of unique beta determinants 3188611 +* Number of unique alpha determinants 3188611 + +.. >>>>> [ RES MEM : 80.305717 GB ] [ VIRT MEM : 96.485073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584805.509050 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 52105944 +* Number of threads for diagonalization 72 +* Memory(Gb) 83.65436796844006 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.3136555123 0.004569 0.603E-02 -154.1643162687 0.004559 0.544E-02 + 2 -154.3335343509 0.000436 0.671E-03 -154.1816976807 0.000474 0.837E-03 + 3 -154.3349506715 0.000080 0.958E-04 -154.1830235138 0.000144 0.103E-03 + 4 -154.3351520903 0.000016 0.122E-04 -154.1832393354 0.000049 0.285E-04 + 5 -154.3351863777 0.000003 0.230E-05 -154.1832934513 0.000013 0.674E-05 diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.cis.out new file mode 100644 index 0000000..7b845e7 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.cis.out @@ -0,0 +1,393 @@ +Date: 16/02/2021 08:44:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.188:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041491 s ] [ CPU TIME: 0.029516 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064812 s ] [ CPU TIME: 0.030070 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082107 s ] [ CPU TIME: 0.454340 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097920 s ] [ CPU TIME: 1.322334 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098494 s ] [ CPU TIME: 1.354402 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 1.496016 s ] <<<<< .. + +* mo_num 276 + Read mo_coef +* N_int 5 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317051 s ] [ CPU TIME: 8.276153 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317664 s ] [ CPU TIME: 8.319747 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.328644 s ] [ CPU TIME: 9.063467 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330437 s ] [ CPU TIME: 9.189162 s ] <<<<< .. + + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037411 GB ] [ VIRT MEM : 4.951641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.380182 s ] [ CPU TIME: 12.684854 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046913 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.413348 s ] [ CPU TIME: 14.946025 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046970 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.442160 s ] [ CPU TIME: 16.938192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046986 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.449901 s ] [ CPU TIME: 17.311268 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047104 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.457512 s ] [ CPU TIME: 17.678290 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.469015 s ] [ CPU TIME: 18.457871 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.469684 s ] [ CPU TIME: 18.504708 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.048824 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.708811 s ] [ CPU TIME: 32.576436 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049038 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.711899 s ] [ CPU TIME: 32.780059 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049057 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.714806 s ] [ CPU TIME: 32.970537 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.049061 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.717362 s ] [ CPU TIME: 33.138280 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 7977.23774600000 s + wall time : 128.007268905640 s ( x 62.3186309199395 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.649635 GB ] [ VIRT MEM : 13.273758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.479792 s ] [ CPU TIME: 7995.826140 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 26.25000 % in 158.370445013046 s 13915.8908691406 MB + 42.50000 % in 234.008701086044 s 13933.1428947449 MB + 55.62500 % in 336.009046077728 s 13933.0872192383 MB + 84.37500 % in 424.373447179794 s 13932.3256721497 MB + Molecular integrals provided: + Size of MO map 13932.0269241333 MB + Number of MO integrals: 730284255 + cpu time : 31089.9172760000 s + wall time : 470.107495069504 s ( x 66.1336345454425 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.476575 s ] [ CPU TIME: 39181.086576 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.511275 s ] [ CPU TIME: 39181.087510 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.555813 s ] [ CPU TIME: 39183.927924 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.556764 s ] [ CPU TIME: 39183.991021 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.588369 s ] [ CPU TIME: 39186.093609 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.601615 s ] [ CPU TIME: 39186.991741 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.699406 s ] [ CPU TIME: 39193.781429 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.700983 s ] [ CPU TIME: 39193.891180 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.701963 s ] [ CPU TIME: 39193.959493 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.702249 s ] [ CPU TIME: 39193.979393 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.702534 s ] [ CPU TIME: 39193.999560 s ] <<<<< .. + +* Energy of state 1 -153.6941567232938 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.703764 s ] [ CPU TIME: 39194.084084 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 26.959106 GB ] [ VIRT MEM : 33.709843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.750775 s ] [ CPU TIME: 39197.328453 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.959610 GB ] [ VIRT MEM : 33.717300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.752663 s ] [ CPU TIME: 39197.460287 s ] <<<<< .. + +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.768849 s ] [ CPU TIME: 39198.581193 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.770408 s ] [ CPU TIME: 39198.689938 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.771613 s ] [ CPU TIME: 39198.763924 s ] <<<<< .. + +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.967976 GB ] [ VIRT MEM : 33.739689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.777371 s ] [ CPU TIME: 39199.133482 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 2621 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.788160 s ] [ CPU TIME: 39199.878961 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.788443 s ] [ CPU TIME: 39199.900039 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6941573141 0.000000 0.271E-02 -153.6162935421 0.999996 0.131E+02 + 2 -153.6970974917 0.000000 0.115E-03 -153.5724479633 0.002069 0.273E+00 + 3 -153.6972968761 0.000000 0.303E-04 -153.5960876110 0.000103 0.998E-02 + 4 -153.6973460489 0.000000 0.105E-04 -153.5989485017 0.000020 0.776E-03 + 5 -153.6973671885 0.000000 0.330E-05 -153.5994996379 0.000027 0.126E-02 + 6 -153.6973743686 0.000000 0.141E-05 -153.5997902082 0.000012 0.459E-03 + 7 -153.6973775099 0.000000 0.573E-06 -153.5999321252 0.000002 0.655E-04 + 8 -153.6973789618 0.000000 0.337E-06 -153.5999933541 0.000001 0.187E-04 + 9 -153.6973797134 0.000000 0.195E-06 -153.6000243364 0.000001 0.147E-04 + 10 -153.6973801442 0.000000 0.115E-06 -153.6000390132 0.000000 0.638E-05 + 11 -153.6973804038 0.000000 0.700E-07 -153.6000468305 0.000000 0.398E-05 + 12 -153.6973805553 0.000000 0.351E-07 -153.6000510338 0.000000 0.284E-05 + 13 -153.6973806231 0.000000 0.146E-07 -153.6000536953 0.000000 0.907E-06 + 14 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06 + 1 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06 + 2 -153.6973806547 0.000000 0.246E-08 -153.6000554760 0.000000 0.153E-06 + 3 -153.6973806600 0.000000 0.135E-08 -153.6000557315 0.000000 0.225E-06 + 4 -153.6973806626 0.000000 0.589E-09 -153.6000558737 0.000000 0.306E-06 + 5 -153.6973806637 0.000000 0.254E-09 -153.6000559531 0.000000 0.243E-06 + 6 -153.6973806642 0.000000 0.115E-09 -153.6000559995 0.000000 0.976E-07 + 7 -153.6973806644 0.000000 0.439E-10 -153.6000560241 0.000000 0.115E-07 + 8 -153.6973806645 0.000000 0.173E-10 -153.6000560374 0.000000 0.148E-07 + 9 -153.6973806645 0.000000 0.644E-11 -153.6000560455 0.000000 0.257E-07 + 10 -153.6973806645 0.000000 0.339E-11 -153.6000560488 0.000000 0.101E-07 + 11 -153.6973806645 0.000000 0.162E-11 -153.6000560504 0.000000 0.222E-08 + 12 -153.6973806645 0.000000 0.823E-12 -153.6000560512 0.000000 0.997E-09 + 13 -153.6973806645 0.000000 0.981E-12 -153.6000560515 0.000000 0.177E-08 + 14 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09 + 1 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09 + 2 -153.6973806645 0.000000 0.959E-13 -153.6000560516 0.000000 0.278E-09 + 3 -153.6973806645 0.000000 0.101E-12 -153.6000560517 0.000000 0.206E-09 + 4 -153.6973806645 0.000000 0.540E-13 -153.6000560517 0.000000 0.153E-09 + 5 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.278E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.598288 s ] [ CPU TIME: 41483.817315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.598616 s ] [ CPU TIME: 41483.842188 s ] <<<<< .. + +* Energy of state 1 -153.6973806645139 +* S^2 of state 1 0.6804789449840233E-13 +* Energy of state 2 -153.6000560516768 +* S^2 of state 2 0.2354068065260307E-09 + N_det = 5241 + ****************************** + Energies of the states: + 1 -153.697380664514 + 2 -153.600056051677 + ****************************** + Excitation energies + 2 9.732461283709881E-002 +* Saved determinants 5241 +Wall time: 0:10:55 + diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fci.out new file mode 100644 index 0000000..5baf00c --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.fci.out @@ -0,0 +1,3161 @@ +Date: 09/02/2021 08:52:30 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.188:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001715 s ] [ CPU TIME: 0.197241 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003149 s ] [ CPU TIME: 0.279535 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014742 s ] [ CPU TIME: 0.959646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024750 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016169 s ] [ CPU TIME: 1.043143 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049037 s ] [ CPU TIME: 2.960236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052129 s ] [ CPU TIME: 3.142726 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065793 s ] [ CPU TIME: 3.870926 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072194 s ] [ CPU TIME: 4.154021 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076064 s ] [ CPU TIME: 4.379799 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076835 s ] [ CPU TIME: 4.427162 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.333289 s ] [ CPU TIME: 17.323140 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.336276 s ] [ CPU TIME: 17.517050 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339191 s ] [ CPU TIME: 17.704954 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036671 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341608 s ] [ CPU TIME: 17.860956 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8032.96308100000 s + wall time : 127.777269124985 s ( x 62.8669178486088 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.643608 GB ] [ VIRT MEM : 13.285828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.044777 s ] [ CPU TIME: 8041.348892 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 16.56250 % in 48.9022970199585 s 4583.86135482788 MB + 32.81250 % in 82.4773490428925 s 7343.23896789551 MB + 45.31250 % in 143.004670143127 s 7427.48121643066 MB + 65.31250 % in 194.898568153381 s 7373.91188049316 MB + 90.31250 % in 239.384460210800 s 7380.03925704956 MB + Molecular integrals provided: + Size of MO map 7367.61467361450 MB + Number of MO integrals: 386064644 + cpu time : 17273.4562330000 s + wall time : 260.499258041382 s ( x 66.3090419637818 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.356397 s ] [ CPU TIME: 25311.017442 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.196438 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.357762 s ] [ CPU TIME: 25311.110589 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.382178 s ] [ CPU TIME: 25312.149837 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.196484 GB ] [ VIRT MEM : 21.826683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.382789 s ] [ CPU TIME: 25312.192552 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.203976 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.507938 s ] [ CPU TIME: 25317.438238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.551915 s ] [ CPU TIME: 25320.437671 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.204048 GB ] [ VIRT MEM : 21.834141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.552545 s ] [ CPU TIME: 25320.481735 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.204296 GB ] [ VIRT MEM : 21.841599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.554352 s ] [ CPU TIME: 25320.607537 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.560488 s ] [ CPU TIME: 25321.016304 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.561094 s ] [ CPU TIME: 25321.059281 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.562287 s ] [ CPU TIME: 25321.141664 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.243248 GB ] [ VIRT MEM : 21.888519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.562906 s ] [ CPU TIME: 25321.184566 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.571962 s ] [ CPU TIME: 25321.789816 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.250515 GB ] [ VIRT MEM : 21.912415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.573095 s ] [ CPU TIME: 25321.868666 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.603517 s ] [ CPU TIME: 25323.961360 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.252468 GB ] [ VIRT MEM : 21.978634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.604155 s ] [ CPU TIME: 25324.006121 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.616326 s ] [ CPU TIME: 25324.842804 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.253014 GB ] [ VIRT MEM : 21.982544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.617787 s ] [ CPU TIME: 25324.942535 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.282375 s ] [ CPU TIME: 27577.770436 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.283041 s ] [ CPU TIME: 27577.818009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.284059 s ] [ CPU TIME: 27577.889375 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.284940 s ] [ CPU TIME: 27577.951304 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.285215 s ] [ CPU TIME: 27577.971185 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.437504 GB ] [ VIRT MEM : 24.171028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.285870 s ] [ CPU TIME: 27578.016925 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.296844 s ] [ CPU TIME: 27578.791606 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.297473 s ] [ CPU TIME: 27578.835443 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.299246 s ] [ CPU TIME: 27578.953281 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.300165 s ] [ CPU TIME: 27579.017695 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.301381 s ] [ CPU TIME: 27579.102897 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.302233 s ] [ CPU TIME: 27579.163162 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.303190 s ] [ CPU TIME: 27579.230355 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.303789 s ] [ CPU TIME: 27579.272508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.446438 GB ] [ VIRT MEM : 24.182404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.304069 s ] [ CPU TIME: 27579.292856 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.737E-10 + 2 -153.6969169887 0.000000 0.187E-21 -153.5984967782 0.000000 0.229E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 421.136637 s ] [ CPU TIME: 27638.253337 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.452187 GB ] [ VIRT MEM : 24.189251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 421.137743 s ] [ CPU TIME: 27638.331326 s ] <<<<< .. + +* Energy of state 1 -153.6969169887089 +* S^2 of state 1 0.2812566499419035E-25 +* Energy of state 2 -153.5984967781792 +* S^2 of state 2 0.1253823827032868E-09 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.781169 s ] [ CPU TIME: 27673.513677 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.442491 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.782048 s ] [ CPU TIME: 27673.575934 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.785301 s ] [ CPU TIME: 27673.805989 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.786106 s ] [ CPU TIME: 27673.862664 s ] <<<<< .. + +* Number of generators 774 + +.. >>>>> [ RES MEM : 17.454063 GB ] [ VIRT MEM : 24.189354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.786384 s ] [ CPU TIME: 27673.882834 s ] <<<<< .. + +* Number of selectors 774 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6969169887089 +* PT2 Energy denominator -153.5984967781792 + +.. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.802484 s ] [ CPU TIME: 27675.019618 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.463131 GB ] [ VIRT MEM : 24.207130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.802765 s ] [ CPU TIME: 27675.040743 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079016390070319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.468979 GB ] [ VIRT MEM : 24.219677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.866792 s ] [ CPU TIME: 27678.806653 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 431.737240 s ] [ CPU TIME: 28243.882362 s ] <<<<< .. + +* Number of generators 777 + +.. >>>>> [ RES MEM : 17.472202 GB ] [ VIRT MEM : 24.221928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 431.737556 s ] [ CPU TIME: 28243.905153 s ] <<<<< .. + +* Number of selectors 777 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 777 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079400002583861 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1494914542 0.204 2.0805897504 0.2135692036 81.4335 + 6 -154.2311786818 0.923E-01 2.2585164780 0.2539163070 91.5034 + 388 -154.2963250988 0.415E-02 2.4172647160 0.2831288914 92.5766 + 395 -154.2972800805 0.409E-02 2.4188496306 0.2838157098 93.5844 + 397 -154.2968934096 0.409E-02 2.4181026413 0.2835494296 94.6271 + 412 -154.2971747104 0.401E-02 2.4189792764 0.2837278785 95.8915 + 420 -154.2972166192 0.398E-02 2.4189031324 0.2837860182 97.6578 + 446 -154.2977470617 0.380E-02 2.4192784893 0.2841555727 99.4464 + 452 -154.2979477544 0.375E-02 2.4195063395 0.2842897475 100.5854 + 459 -154.2976835117 0.373E-02 2.4190125722 0.2841107496 101.8764 + 465 -154.2973087246 0.371E-02 2.4182321802 0.2838591698 102.9431 + 467 -154.2969989982 0.371E-02 2.4176366009 0.2836433387 104.2338 + 487 -154.2968840904 0.363E-02 2.4170965066 0.2835912551 105.3247 + 495 -154.2973344354 0.358E-02 2.4177704601 0.2839057741 106.5756 + 519 -154.2969280562 0.348E-02 2.4175712560 0.2835546176 107.9086 + 521 -154.2970348551 0.347E-02 2.4177295136 0.2836294641 109.9274 + 543 -154.2967270917 0.345E-02 2.4180749749 0.2832934674 111.4437 + 545 -154.2968299250 0.344E-02 2.4182244149 0.2833659762 113.1216 + 577 -154.2963948059 0.337E-02 2.4171941365 0.2831412478 114.1787 + 584 -154.2963319766 0.334E-02 2.4169627911 0.2830964377 115.1956 + 595 -154.2965819194 0.330E-02 2.4172451054 0.2832757648 116.8308 + 609 -154.2964660707 0.326E-02 2.4168428063 0.2832097375 117.9367 + 621 -154.2964560932 0.322E-02 2.4166571049 0.2832137130 119.6739 + 651 -154.2962334506 0.313E-02 2.4168546622 0.2828909323 120.7151 + 661 -154.2964708694 0.310E-02 2.4171485900 0.2830651609 121.8752 + 672 -154.2966898994 0.306E-02 2.4173955145 0.2832244521 123.1721 + 678 -154.2968542532 0.305E-02 2.4176276610 0.2833501918 124.3986 + 690 -154.2964481425 0.303E-02 2.4170225125 0.2830578519 125.4279 + 715 -154.2964460951 0.296E-02 2.4167066060 0.2830749497 126.8856 + 735 -154.2967032185 0.293E-02 2.4179255316 0.2831286130 128.3745 + 756 -154.2965767360 0.290E-02 2.4175638893 0.2830817750 129.5063 + 774 -154.2935615330 0.00 2.4119409626 0.2809247772 130.3688 +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.442491 + +.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.148311 s ] [ CPU TIME: 37588.358832 s ] <<<<< .. + +* Number of generators 774 + +.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.148619 s ] [ CPU TIME: 37588.381379 s ] <<<<< .. + +* Number of selectors 774 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.051625 0.9509097 + # Total weight 1.051625 2.322588 +* Correlation ratio 0.2134980444063716E-10 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69691699 -153.59849678 +# Excit. (au) 0.00000000 0.09842021 +# Excit. (eV) 0.00000000 2.67815139 +# PT2 -0.74018716 ************** -0.69506475 0.00000000 +# rPT2 -0.55645824 ************** -0.54262730 0.00000000 +# +# E+PT2 -154.43710415 ************** -154.29356153 0.00000000 +# E+rPT2 -154.25337523 ************** -154.14112408 0.00000000 +# Excit. (au) 0.00000000 ************** 0.14354262 ************** +# Excit. (eV) 0.00000000 ************** 3.90599511 ************** +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 2.812566499419035E-026 + E = -153.696916988709 + Variance = 2.44761685272138 + PT norm = 0.574609073257154 + PT2 = -0.740187162225867 + rPT2 = -0.556458237108831 + E+PT2 = -154.437104150935 +/- 3.402823466385289E+038 + E+rPT2 = -154.253375225818 +/- 2.558176153181525E+038 + + * State 2 + < S^2 > = 1.253823827032868E-010 + E = -153.598496778179 + Variance = 2.41194096258048 + PT norm = 0.530023374180253 + PT2 = -0.695064754836441 + rPT2 = -0.542627301165998 + E+PT2 = -154.293561533016 +/- 0.000000000000000E+000 + E+rPT2 = -154.141124079345 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.842021052969585E-002 2.67815138624459 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.143542617919122 3.90599511112896 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.112251146472545 3.05451047010598 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.775139 GB ] [ VIRT MEM : 24.502167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.152669 s ] [ CPU TIME: 37588.667237 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.304414906277 + Vee = 149.356457059191 + Vecp = 0.000000000000000E+000 + T = 153.412469221761 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.390263446797 + Vee = 148.683061221088 + Vecp = 0.000000000000000E+000 + T = 153.270133810914 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.208952 s ] [ CPU TIME: 37592.544165 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.211811 s ] [ CPU TIME: 37592.734413 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.222652 s ] [ CPU TIME: 37593.485094 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 17.859619 GB ] [ VIRT MEM : 24.584385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 564.086104 s ] [ CPU TIME: 37616.287810 s ] <<<<< .. + +* Number of unique alpha determinants 3954 +* Number of unique beta determinants 3954 + +.. >>>>> [ RES MEM : 17.786961 GB ] [ VIRT MEM : 24.506649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 564.517971 s ] [ CPU TIME: 37647.296077 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12653 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3495064005255699E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6969321571 0.000009 0.106E+00 -153.5984989319 0.000001 0.764E-01 + 2 -153.8043789159 0.000120 0.409E-02 -153.6919739220 0.000046 0.217E-01 + 3 -153.8092739039 0.000041 0.227E-03 -153.6968118206 0.000006 0.856E-03 + 4 -153.8095581593 0.000008 0.187E-04 -153.6974096564 0.000001 0.241E-04 + 5 -153.8095766000 0.000001 0.246E-05 -153.6974311940 0.000000 0.133E-05 + 6 -153.8095794308 0.000000 0.290E-06 -153.6974324452 0.000000 0.834E-07 + 7 -153.8095797554 0.000000 0.128E-07 -153.6974325108 0.000000 0.677E-08 + 8 -153.8095797702 0.000000 0.450E-09 -153.6974325142 0.000000 0.111E-08 + 9 -153.8095797707 0.000000 0.400E-10 -153.6974325144 0.000000 0.999E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.799202 GB ] [ VIRT MEM : 24.523510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.252864 s ] [ CPU TIME: 37915.526873 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.793678 GB ] [ VIRT MEM : 24.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.254030 s ] [ CPU TIME: 37915.611361 s ] <<<<< .. + +* Energy of state 1 -153.8095797707076 +* S^2 of state 1 0.5817073018962560E-10 +* Energy of state 2 -153.6974325143924 +* S^2 of state 2 0.2362810317529697E-09 +* Saved determinants 12653 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.051625 0.9509097 + # Total weight 1.051625 2.055804 + +.. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.906885 s ] [ CPU TIME: 37943.529718 s ] <<<<< .. + +* Number of generators 8890 + +.. >>>>> [ RES MEM : 17.791710 GB ] [ VIRT MEM : 24.512299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.907195 s ] [ CPU TIME: 37943.552532 s ] <<<<< .. + +* Number of selectors 8890 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8095797707076 +* PT2 Energy denominator -153.6974325143924 + +.. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.932103 s ] [ CPU TIME: 37945.316008 s ] <<<<< .. + +* Number of generators 2830 + +.. >>>>> [ RES MEM : 17.800045 GB ] [ VIRT MEM : 24.520641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 568.932392 s ] [ CPU TIME: 37945.337134 s ] <<<<< .. + +* Number of selectors 2830 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 +* Number of tasks 2830 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3864279989153147 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3758412666 0.117E-03 2.2289506757 0.1874742831 732.8628 + 1223 -154.3760958996 0.00 2.2303373984 0.1875314634 732.8933 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1301.888442 s ] [ CPU TIME: 90501.512070 s ] <<<<< .. + +* Number of generators 6069 + +.. >>>>> [ RES MEM : 17.909176 GB ] [ VIRT MEM : 24.562214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1301.888745 s ] [ CPU TIME: 90501.535124 s ] <<<<< .. + +* Number of selectors 6069 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 6069 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3865886540338397 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2463033069 0.134E-02 2.2019634304 0.1776481236 264.6482 + 37 -154.2465758933 0.112E-03 2.2034255211 0.1777065281 267.7610 + 40 -154.2466176400 0.105E-03 2.2035762407 0.1777190599 271.7149 + 42 -154.2465855541 0.103E-03 2.2034494614 0.1777102262 280.7808 +========== ================= =========== =============== =============== ================= + n_d = 17894 + Using pt2-matching weight in selection + # PT2 weight 1.051625 0.9509097 + # Total weight 1.051625 2.055804 + +.. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.733945 s ] [ CPU TIME: 110628.591000 s ] <<<<< .. + +* Number of generators 8890 + +.. >>>>> [ RES MEM : 18.110802 GB ] [ VIRT MEM : 24.758564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.734245 s ] [ CPU TIME: 110628.613138 s ] <<<<< .. + +* Number of selectors 8890 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.100739 0.9084808 + # Total weight 1.100739 1.964075 +* Correlation ratio 0.1910457135003862 + +Summary at N_det = 12653 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80957977 -153.69743251 +# Excit. (au) 0.00000000 0.11214726 +# Excit. (eV) 0.00000000 3.05168347 +# PT2 -0.56651613 0.00000000 -0.54915304 0.00010317 +# rPT2 -0.47705357 0.00000000 -0.46628876 0.00008760 +# +# E+PT2 -154.37609590 0.00000000 -154.24658555 0.00010317 +# E+rPT2 -154.28663334 0.00000000 -154.16372127 0.00008760 +# Excit. (au) 0.00000000 0.00000000 0.12951035 0.00010317 +# Excit. (eV) 0.00000000 0.00000000 3.52415738 0.00280735 +# ============ ============================= ============================= + + N_det = 12653 + N_states = 2 + N_sop = 3983 + + * State 1 + < S^2 > = 5.817073018962560E-011 + E = -153.809579770708 + Variance = 2.23033739835857 + PT norm = 0.433049031125628 + PT2 = -0.566516128918002 + rPT2 = -0.477053574071758 + E+PT2 = -154.376095899626 +/- 0.000000000000000E+000 + E+rPT2 = -154.286633344779 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.362810317529697E-010 + E = -153.697432514392 + Variance = 2.20344946135014 + PT norm = 0.421556907460595 + PT2 = -0.549153039709781 + rPT2 = -0.466288758881498 + E+PT2 = -154.246585554102 +/- 1.031682484605166E-004 + E+rPT2 = -154.163721273274 +/- 8.760070700155942E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112147256315211 3.05168347382764 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.129510345523431 3.52415738119094 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122912071505482 3.34460912974048 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.452562398247 + Vee = 149.217843095168 + Vecp = 0.000000000000000E+000 + T = 153.586567895755 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.245873384900 + Vee = 148.363387854401 + Vecp = 0.000000000000000E+000 + T = 153.346481379491 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5565 -154.48644409 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5426 -154.30174876 0.18469532 5.02581762 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7068 +* Number of unique beta determinants 7068 + +.. >>>>> [ RES MEM : 18.197781 GB ] [ VIRT MEM : 24.838207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1583.750984 s ] [ CPU TIME: 110700.280338 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30566 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7291759923100471E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8095903522 0.000008 0.352E-01 -153.6974326656 0.000000 0.288E-01 + 2 -153.8776553202 0.000007 0.199E-02 -153.7522555094 0.000010 0.401E-02 + 3 -153.8786583458 0.000001 0.169E-03 -153.7533610966 0.000001 0.315E-03 + 4 -153.8787647758 0.000000 0.422E-05 -153.7536050366 0.000000 0.331E-04 + 5 -153.8787704758 0.000000 0.260E-06 -153.7536339585 0.000000 0.905E-06 + 6 -153.8787708704 0.000000 0.267E-07 -153.7536352333 0.000000 0.386E-07 + 7 -153.8787709108 0.000000 0.241E-08 -153.7536352866 0.000000 0.175E-08 + 8 -153.8787709139 0.000000 0.121E-09 -153.7536352888 0.000000 0.101E-09 + 9 -153.8787709141 0.000000 0.579E-11 -153.7536352889 0.000000 0.651E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.246719 GB ] [ VIRT MEM : 24.874329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1592.017052 s ] [ CPU TIME: 111285.455587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.233074 GB ] [ VIRT MEM : 24.853813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1592.019148 s ] [ CPU TIME: 111285.606592 s ] <<<<< .. + +* Energy of state 1 -153.8787709140609 +* S^2 of state 1 0.2151621218074705E-10 +* Energy of state 2 -153.7536352889122 +* S^2 of state 2 0.3761828501050980E-11 +* Saved determinants 30566 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.100739 0.9084808 + # Total weight 1.100739 1.906813 + +.. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.250039 s ] [ CPU TIME: 111338.838340 s ] <<<<< .. + +* Number of generators 26679 + +.. >>>>> [ RES MEM : 18.230026 GB ] [ VIRT MEM : 24.844772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.250389 s ] [ CPU TIME: 111338.864195 s ] <<<<< .. + +* Number of selectors 26679 +* Number of comb teeth 79 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.8787709140609 +* PT2 Energy denominator -153.7536352889122 + +.. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.287387 s ] [ CPU TIME: 111341.518914 s ] <<<<< .. + +* Number of generators 8517 + +.. >>>>> [ RES MEM : 18.245636 GB ] [ VIRT MEM : 24.859329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.287700 s ] [ CPU TIME: 111341.541971 s ] <<<<< .. + +* Number of selectors 8517 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 8517 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8178228534385562 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3599594337 0.969E-03 2.0666580323 0.1423947202 1101.1145 + 1124 -154.3600452592 0.140E-05 2.0664844345 0.1424224318 1103.9968 + 1129 -154.3600453620 0.139E-05 2.0664849865 0.1424224509 1106.3877 + 1162 -154.3600451873 0.139E-05 2.0664835741 0.1424224379 1110.6864 + 1191 -154.3600452409 0.137E-05 2.0664829690 0.1424224715 1111.8709 + 1205 -154.3600454010 0.136E-05 2.0664837781 0.1424225021 1116.0145 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2709.430894 s ] [ CPU TIME: 191294.037918 s ] <<<<< .. + +* Number of generators 18194 + +.. >>>>> [ RES MEM : 18.611671 GB ] [ VIRT MEM : 25.026611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2709.431223 s ] [ CPU TIME: 191294.062160 s ] <<<<< .. + +* Number of selectors 18194 +* Number of comb teeth 84 +* pt2_n_tasks_max 2 +* Number of tasks 18482 +* Number of fragmented tasks 288 +* Number of threads for PT2 72 +* Memory (Gb) 0.8183400570601225 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2343690223 0.527E-03 2.0713906928 0.1411004537 313.3924 + 12 -154.2341459023 0.446E-03 2.0696916448 0.1410638254 336.9491 + 18 -154.2340257218 0.319E-03 2.0695320501 0.1410107915 388.9801 +========== ================= =========== =============== =============== ================= + n_d = 43226 + Using pt2-matching weight in selection + # PT2 weight 1.100739 0.9084808 + # Total weight 1.100739 1.906813 + +.. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3098.658666 s ] [ CPU TIME: 219218.276264 s ] <<<<< .. + +* Number of generators 26679 + +.. >>>>> [ RES MEM : 18.981667 GB ] [ VIRT MEM : 25.395401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3098.664631 s ] [ CPU TIME: 219218.699286 s ] <<<<< .. + +* Number of selectors 26679 +* Number of comb teeth 79 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.102606 0.9069425 + # Total weight 1.102606 1.903584 +* Correlation ratio 0.3015174078208249 + +Summary at N_det = 30566 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.87877091 -153.75363529 +# Excit. (au) 0.00000000 0.12513563 +# Excit. (eV) 0.00000000 3.40511513 +# PT2 -0.48127423 0.00000136 -0.48025538 0.00029704 +# rPT2 -0.42127518 0.00000119 -0.42091839 0.00026034 +# +# E+PT2 -154.36004514 0.00000136 -154.23389067 0.00029704 +# E+rPT2 -154.30004610 0.00000119 -154.17455368 0.00026034 +# Excit. (au) 0.00000000 0.00000192 0.12615447 0.00029704 +# Excit. (eV) 0.00000000 0.00005234 3.43283937 0.00808283 +# ============ ============================= ============================= + + N_det = 30566 + N_states = 2 + N_sop = 6622 + + * State 1 + < S^2 > = 2.151621218074705E-011 + E = -153.878770914061 + Variance = 2.06648255194537 + PT norm = 0.377388987162469 + PT2 = -0.481274225797974 + rPT2 = -0.421275183095149 + E+PT2 = -154.360045139859 +/- 1.360081501364342E-006 + E+rPT2 = -154.300046097156 +/- 1.190524139458290E-006 + + * State 2 + < S^2 > = 3.761828501050980E-012 + E = -153.753635288912 + Variance = 2.06901154884041 + PT norm = 0.375460117796315 + PT2 = -0.480255379175489 + rPT2 = -0.420918387754770 + E+PT2 = -154.233890668088 +/- 2.970351958646907E-004 + E+rPT2 = -154.174553676667 +/- 2.603356072022297E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.125135625148630 3.40511512987741 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.126154471771115 3.43283936943851 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.125492420489024 3.41482402940465 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.426012034018 + Vee = 149.072324326297 + Vecp = 0.000000000000000E+000 + T = 153.636345157044 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.138384569633 + Vee = 148.145965337427 + Vecp = 0.000000000000000E+000 + T = 153.400212306678 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4771 -154.40134805 + -0.5565 -154.44985417 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4663 -154.27505005 0.12629800 3.43674486 + -0.5426 -154.29176931 0.15808486 4.30170984 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13917 +* Number of unique beta determinants 13917 + +.. >>>>> [ RES MEM : 19.072327 GB ] [ VIRT MEM : 25.488945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3101.424003 s ] [ CPU TIME: 219366.100570 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73802 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1615126058459282 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8787714170 0.000000 0.320E-01 -153.7536426277 0.000005 0.242E-01 + 2 -153.9544905250 0.000004 0.251E-02 -153.8112331255 0.000005 0.290E-02 + 3 -153.9556539624 0.000001 0.163E-03 -153.8121924348 0.000001 0.238E-03 + 4 -153.9558223817 0.000000 0.684E-05 -153.8124121766 0.000000 0.177E-04 + 5 -153.9558336650 0.000000 0.393E-06 -153.8124356323 0.000000 0.538E-06 + 6 -153.9558343553 0.000000 0.348E-07 -153.8124364846 0.000000 0.250E-07 + 7 -153.9558344137 0.000000 0.257E-08 -153.8124365212 0.000000 0.174E-08 + 8 -153.9558344180 0.000000 0.118E-09 -153.8124365230 0.000000 0.122E-09 + 9 -153.9558344182 0.000000 0.518E-11 -153.8124365232 0.000000 0.685E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.165874 GB ] [ VIRT MEM : 25.599762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3124.740275 s ] [ CPU TIME: 220604.985857 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.133007 GB ] [ VIRT MEM : 25.549950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3124.744682 s ] [ CPU TIME: 220605.289744 s ] <<<<< .. + +* Energy of state 1 -153.9558344181667 +* S^2 of state 1 0.2292828787962025E-10 +* Energy of state 2 -153.8124365231649 +* S^2 of state 2 0.5588693323469144E-11 +* Saved determinants 73802 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.102606 0.9069425 + # Total weight 1.102606 1.869839 + +.. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3128.464030 s ] [ CPU TIME: 220690.034725 s ] <<<<< .. + +* Number of generators 69505 + +.. >>>>> [ RES MEM : 19.097744 GB ] [ VIRT MEM : 25.510117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3128.464494 s ] [ CPU TIME: 220690.068462 s ] <<<<< .. + +* Number of selectors 69505 +* Number of comb teeth 99 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9558344181667 +* PT2 Energy denominator -153.8124365231649 + +.. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3128.541381 s ] [ CPU TIME: 220695.589741 s ] <<<<< .. + +* Number of generators 23466 + +.. >>>>> [ RES MEM : 19.141094 GB ] [ VIRT MEM : 25.549038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3128.541746 s ] [ CPU TIME: 220695.616416 s ] <<<<< .. + +* Number of selectors 23466 +* Number of comb teeth 95 +* pt2_n_tasks_max 3 +* Number of tasks 24366 +* Number of fragmented tasks 450 +* Number of threads for PT2 72 +* Memory (Gb) 1.859202607795596 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3517732618 0.490E-03 1.8598861563 0.1047862424 651.1221 + 32 -154.3519875367 0.155E-03 1.8605393045 0.1048628814 683.8220 + 39 -154.3518921908 0.156E-03 1.8599081021 0.1048482983 690.1191 + 40 -154.3518847633 0.152E-03 1.8599054557 0.1048456498 735.1394 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3863.933986 s ] [ CPU TIME: 273458.627541 s ] <<<<< .. + +* Number of generators 46142 + +.. >>>>> [ RES MEM : 20.591682 GB ] [ VIRT MEM : 26.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3863.934378 s ] [ CPU TIME: 273458.655940 s ] <<<<< .. + +* Number of selectors 46142 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 55011 +* Number of fragmented tasks 7537 +* Number of threads for PT2 72 +* Memory (Gb) 1.860400551334023 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2278786937 0.156E-02 1.9148166397 0.1121208831 296.0919 + 5 -154.2274738338 0.962E-03 1.9116785797 0.1120621579 322.2488 + 6 -154.2277624076 0.792E-03 1.9144285412 0.1120606924 336.8128 + 7 -154.2275591230 0.634E-03 1.9136465324 0.1120040849 371.7505 + 8 -154.2276938313 0.563E-03 1.9140372461 0.1120370200 459.6855 +========== ================= =========== =============== =============== ================= + n_d = 104371 + Using pt2-matching weight in selection + # PT2 weight 1.102606 0.9069425 + # Total weight 1.102606 1.869839 + +.. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4324.179501 s ] [ CPU TIME: 306454.283604 s ] <<<<< .. + +* Number of generators 69505 + +.. >>>>> [ RES MEM : 20.286480 GB ] [ VIRT MEM : 26.329342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4324.179960 s ] [ CPU TIME: 306454.318051 s ] <<<<< .. + +* Number of selectors 69505 +* Number of comb teeth 99 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 0.9661976 1.034985 + # Total weight 0.9661976 2.133823 +* Correlation ratio 0.4193781927474131 + +Summary at N_det = 73802 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.95583442 -153.81243652 +# Excit. (au) 0.00000000 0.14339790 +# Excit. (eV) 0.00000000 3.90205700 +# PT2 -0.39605035 0.00015189 -0.41525731 0.00056345 +# rPT2 -0.35846667 0.00013748 -0.37342040 0.00050668 +# +# E+PT2 -154.35188476 0.00015189 -154.22769383 0.00056345 +# E+rPT2 -154.31430109 0.00013748 -154.18585692 0.00050668 +# Excit. (au) 0.00000000 0.00021481 0.12419093 0.00058357 +# Excit. (eV) 0.00000000 0.00584531 3.37940871 0.01587965 +# ============ ============================= ============================= + + N_det = 73802 + N_states = 2 + N_sop = 12480 + + * State 1 + < S^2 > = 2.292828787962025E-011 + E = -153.955834418167 + Variance = 1.85990545567016 + PT norm = 0.323798779740983 + PT2 = -0.396050345157365 + rPT2 = -0.358466673822511 + E+PT2 = -154.351884763324 +/- 1.518944325892105E-004 + E+rPT2 = -154.314301091989 +/- 1.374802286834954E-004 + + * State 2 + < S^2 > = 5.588693323469144E-012 + E = -153.812436523165 + Variance = 1.91403724605251 + PT norm = 0.334719315185359 + PT2 = -0.415257308169528 + rPT2 = -0.373420399426229 + E+PT2 = -154.227693831334 +/- 5.634516238487380E-004 + E+rPT2 = -154.185856922591 +/- 5.066842323917778E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.143397895001783 3.90205699842216 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.124190931989621 3.37940870962328 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.128444169398051 3.49514523975372 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.453400879363 + Vee = 148.962011456025 + Vecp = 0.000000000000000E+000 + T = 153.696983368555 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.023648651469 + Vee = 147.923366259497 + Vecp = 0.000000000000000E+000 + T = 153.449274232192 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4213 -154.39565855 + -0.4771 -154.39801302 + -0.5565 -154.42707923 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4209 -154.27472095 0.12093760 3.29088093 + -0.4663 -154.27486838 0.12314464 3.35093770 + -0.5426 -154.28549735 0.14158187 3.85264050 + =========== =================== =================== =================== + +* Number of unique beta determinants 29873 +* Number of unique alpha determinants 29873 + +.. >>>>> [ RES MEM : 20.343143 GB ] [ VIRT MEM : 26.409763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4331.948542 s ] [ CPU TIME: 306975.631809 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178192 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3727698698639870 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9558345655 0.000000 0.268E-01 -153.8124390520 0.000002 0.247E-01 + 2 -154.0334003680 0.000002 0.179E-02 -153.8820981465 0.000004 0.223E-02 + 3 -154.0343508056 0.000000 0.115E-03 -153.8830491943 0.000001 0.187E-03 + 4 -154.0344949154 0.000000 0.479E-05 -153.8832447301 0.000000 0.112E-04 + 5 -154.0345040215 0.000000 0.222E-06 -153.8832635778 0.000000 0.424E-06 + 6 -154.0345044583 0.000000 0.153E-07 -153.8832642655 0.000000 0.234E-07 + 7 -154.0345044862 0.000000 0.108E-08 -153.8832642992 0.000000 0.120E-08 + 8 -154.0345044882 0.000000 0.618E-10 -153.8832643010 0.000000 0.582E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.575699 GB ] [ VIRT MEM : 26.740318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4383.632646 s ] [ CPU TIME: 310680.454745 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.504002 GB ] [ VIRT MEM : 26.620193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4383.642402 s ] [ CPU TIME: 310681.156339 s ] <<<<< .. + +* Energy of state 1 -154.0345044882134 +* S^2 of state 1 0.5419376731935773E-10 +* Energy of state 2 -153.8832643010345 +* S^2 of state 2 0.5938219543291176E-11 +* Saved determinants 178192 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9661976 1.034985 + # Total weight 0.9661976 2.113315 + +.. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4390.036613 s ] [ CPU TIME: 310819.215300 s ] <<<<< .. + +* Number of generators 172584 + +.. >>>>> [ RES MEM : 20.393375 GB ] [ VIRT MEM : 26.508080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4390.037304 s ] [ CPU TIME: 310819.259098 s ] <<<<< .. + +* Number of selectors 172584 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.0345044882134 +* PT2 Energy denominator -153.8832643010345 + +.. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4390.247546 s ] [ CPU TIME: 310833.249278 s ] <<<<< .. + +* Number of generators 55812 + +.. >>>>> [ RES MEM : 20.517220 GB ] [ VIRT MEM : 26.632687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4390.247960 s ] [ CPU TIME: 310833.278039 s ] <<<<< .. + +* Number of selectors 55812 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 71622 +* Number of fragmented tasks 12594 +* Number of threads for PT2 72 +* Memory (Gb) 4.373276908844709 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3512207223 0.202E-02 1.6200380515 0.0756785595 695.4248 + 15 -154.3505846085 0.657E-03 1.6195733282 0.0753924222 752.5797 + 23 -154.3508278535 0.446E-03 1.6205810312 0.0754498738 765.2808 + 24 -154.3507332629 0.437E-03 1.6199530351 0.0754322785 770.0739 + 25 -154.3506873102 0.422E-03 1.6196422957 0.0754225091 787.6768 + 26 -154.3505632512 0.405E-03 1.6188909010 0.0753997275 829.3222 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5247.559853 s ] [ CPU TIME: 372328.902504 s ] <<<<< .. + +* Number of generators 117089 + +.. >>>>> [ RES MEM : 22.258820 GB ] [ VIRT MEM : 27.514862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5247.560429 s ] [ CPU TIME: 372328.943151 s ] <<<<< .. + +* Number of selectors 117089 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 154873 +* Number of fragmented tasks 15922 +* Number of threads for PT2 72 +* Memory (Gb) 4.376536559425294 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2240546145 0.149E-02 1.6971790157 0.0837539658 363.2505 + 4 -154.2244167917 0.114E-02 1.6976380220 0.0839197941 434.8253 + 5 -154.2245192446 0.830E-03 1.6968065797 0.0839932420 514.2912 + 6 -154.2239612140 0.841E-03 1.6933828539 0.0839052807 571.4362 + 8 -154.2237775277 0.667E-03 1.6933717755 0.0838192768 698.0362 + 9 -154.2236990202 0.564E-03 1.6931412532 0.0838012368 718.7491 + 12 -154.2234253745 0.450E-03 1.6922060759 0.0837175519 740.9006 + 13 -154.2233389620 0.422E-03 1.6920381315 0.0836870412 822.6046 + 14 -154.2230432893 0.493E-03 1.6909518844 0.0836009222 852.4040 +========== ================= =========== =============== =============== ================= + n_d = 252001 + Using pt2-matching weight in selection + # PT2 weight 0.9661976 1.034985 + # Total weight 0.9661976 2.113315 + +.. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6100.910169 s ] [ CPU TIME: 433530.319230 s ] <<<<< .. + +* Number of generators 172584 + +.. >>>>> [ RES MEM : 24.796860 GB ] [ VIRT MEM : 29.998093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6100.910884 s ] [ CPU TIME: 433530.370524 s ] <<<<< .. + +* Number of selectors 172584 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 0.8109677 1.233095 + # Total weight 0.8109677 2.517831 +* Correlation ratio 0.5345919036112934 + +Summary at N_det = 178192 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03450449 -153.88326430 +# Excit. (au) 0.00000000 0.15124019 +# Excit. (eV) 0.00000000 4.11545672 +# PT2 -0.31605876 0.00040462 -0.33977899 0.00049321 +# rPT2 -0.29389887 0.00037626 -0.31356469 0.00045516 +# +# E+PT2 -154.35056325 0.00040462 -154.22304329 0.00049321 +# E+rPT2 -154.32840336 0.00037626 -154.19682899 0.00045516 +# Excit. (au) 0.00000000 0.00057223 0.12751996 0.00063795 +# Excit. (eV) 0.00000000 0.01557106 3.46999626 0.01735939 +# ============ ============================= ============================= + + N_det = 178192 + N_states = 2 + N_sop = 25018 + + * State 1 + < S^2 > = 5.419376731935773E-011 + E = -154.034504488213 + Variance = 1.61889090101323 + PT norm = 0.274590108127678 + PT2 = -0.316058762959151 + rPT2 = -0.293898868376427 + E+PT2 = -154.350563251173 +/- 4.046247278241131E-004 + E+rPT2 = -154.328403356590 +/- 3.762551891022751E-004 + + * State 2 + < S^2 > = 5.938219543291176E-012 + E = -153.883264301035 + Variance = 1.69095188436625 + PT norm = 0.289138240654421 + PT2 = -0.339778988274739 + rPT2 = -0.313564690940054 + E+PT2 = -154.223043289309 +/- 4.932073138151303E-004 + E+rPT2 = -154.196828991975 +/- 4.551558638486686E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151240187178928 4.11545672143147 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.127519961863340 3.46999626194781 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.131574364615318 3.58032222337550 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.511996569785 + Vee = 148.873480968567 + Vecp = 0.000000000000000E+000 + T = 153.765439476389 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.941163394371 + Vee = 147.711341139275 + Vecp = 0.000000000000000E+000 + T = 153.507986317445 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3585 -154.39259385 + -0.4213 -154.39391653 + -0.4771 -154.39565380 + -0.5565 -154.41380657 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3734 -154.25430811 0.13828574 3.76294816 + -0.4209 -154.26199404 0.13192249 3.58979517 + -0.4663 -154.26595364 0.12970016 3.52932247 + -0.5426 -154.27558439 0.13822218 3.76121849 + =========== =================== =================== =================== + +* Number of unique beta determinants 65748 +* Number of unique alpha determinants 65748 + +.. >>>>> [ RES MEM : 24.920734 GB ] [ VIRT MEM : 30.186947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6132.680853 s ] [ CPU TIME: 435640.795005 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430198 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8706959374248981 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0345047720 0.000000 0.208E-01 -153.8832643660 0.000000 0.252E-01 + 2 -154.1045325168 0.000001 0.114E-02 -153.9678527678 0.000003 0.187E-02 + 3 -154.1052091372 0.000000 0.663E-04 -153.9688730675 0.000001 0.132E-03 + 4 -154.1053015084 0.000000 0.295E-05 -153.9690439777 0.000000 0.656E-05 + 5 -154.1053077143 0.000000 0.143E-06 -153.9690571228 0.000000 0.313E-06 + 6 -154.1053080301 0.000000 0.751E-08 -153.9690576859 0.000000 0.159E-07 + 7 -154.1053080459 0.000000 0.456E-09 -153.9690577132 0.000000 0.756E-09 + 8 -154.1053080468 0.000000 0.263E-10 -153.9690577145 0.000000 0.405E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.262329 GB ] [ VIRT MEM : 30.702995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6361.175104 s ] [ CPU TIME: 451843.811002 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.896946 GB ] [ VIRT MEM : 30.222027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6361.234332 s ] [ CPU TIME: 451848.065568 s ] <<<<< .. + +* Energy of state 1 -154.1053080467961 +* S^2 of state 1 0.2638431760939784E-10 +* Energy of state 2 -153.9690577145318 +* S^2 of state 2 0.6597034274753742E-11 +* Saved determinants 430198 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8109677 1.233095 + # Total weight 0.8109677 2.509801 + +.. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6372.422016 s ] [ CPU TIME: 452033.318300 s ] <<<<< .. + +* Number of generators 420941 + +.. >>>>> [ RES MEM : 24.889217 GB ] [ VIRT MEM : 30.215282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6372.423311 s ] [ CPU TIME: 452033.410473 s ] <<<<< .. + +* Number of selectors 420941 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.1053080467961 +* PT2 Energy denominator -153.9690577145318 + +.. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6372.963465 s ] [ CPU TIME: 452068.849006 s ] <<<<< .. + +* Number of generators 111417 + +.. >>>>> [ RES MEM : 25.196068 GB ] [ VIRT MEM : 30.521542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6372.964026 s ] [ CPU TIME: 452068.890951 s ] <<<<< .. + +* Number of selectors 111417 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 167223 +* Number of fragmented tasks 22467 +* Number of threads for PT2 72 +* Memory (Gb) 10.44129824485630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3503355947 0.219E-02 1.3591474811 0.0531468309 672.4981 + 9 -154.3510235089 0.822E-03 1.3645239335 0.0532285034 680.7960 + 12 -154.3515030739 0.889E-03 1.3680866414 0.0533162433 792.7745 + 13 -154.3513032820 0.700E-03 1.3682086414 0.0532471808 852.5830 + 15 -154.3514863552 0.618E-03 1.3690028116 0.0532871404 935.1209 + 17 -154.3514251224 0.544E-03 1.3688212662 0.0532695667 980.5219 + 19 -154.3511401198 0.502E-03 1.3663596040 0.0532374444 1007.9250 + 20 -154.3512320473 0.485E-03 1.3668568491 0.0532547729 1013.4163 + 21 -154.3512641720 0.462E-03 1.3671020822 0.0532624213 1030.6929 + 22 -154.3511865283 0.447E-03 1.3668080111 0.0532430490 1180.8714 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7555.550934 s ] [ CPU TIME: 536873.584532 s ] <<<<< .. + +* Number of generators 310531 + +.. >>>>> [ RES MEM : 24.732098 GB ] [ VIRT MEM : 29.297642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7555.551949 s ] [ CPU TIME: 536873.656805 s ] <<<<< .. + +* Number of selectors 310531 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 474918 +* Number of fragmented tasks 34097 +* Number of threads for PT2 72 +* Memory (Gb) 10.45190952111036 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2254771665 0.253E-02 1.3964884859 0.0568541609 814.8342 + 4 -154.2249022768 0.186E-02 1.3928966064 0.0567513011 1077.1254 + 5 -154.2247808915 0.137E-02 1.3909389383 0.0567622680 1091.4512 + 8 -154.2243815091 0.924E-03 1.3873934306 0.0567238970 1135.3292 + 9 -154.2239759517 0.869E-03 1.3859176372 0.0566214004 1334.1902 + 10 -154.2236912242 0.828E-03 1.3848725273 0.0565575330 1627.6152 + 14 -154.2235291997 0.628E-03 1.3848331144 0.0564772885 1672.6952 + 15 -154.2233340027 0.588E-03 1.3836005147 0.0564395920 1700.9972 + 20 -154.2236547589 0.529E-03 1.3864041808 0.0564736057 1720.7815 + 21 -154.2237839401 0.520E-03 1.3872610253 0.0564972715 1854.5802 + 22 -154.2239589732 0.526E-03 1.3883505977 0.0565301564 1983.2236 + 26 -154.2238768395 0.412E-03 1.3874179629 0.0565245658 2013.1812 + 27 -154.2239725824 0.408E-03 1.3875526930 0.0565564638 2104.2741 + 29 -154.2240965496 0.413E-03 1.3877503497 0.0565963605 2168.3036 +========== ================= =========== =============== =============== ================= + n_d = 608391 + Using pt2-matching weight in selection + # PT2 weight 0.8109677 1.233095 + # Total weight 0.8109677 2.509801 + +.. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9727.015201 s ] [ CPU TIME: 692608.600597 s ] <<<<< .. + +* Number of generators 420941 + +.. >>>>> [ RES MEM : 29.735668 GB ] [ VIRT MEM : 34.170040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9727.016454 s ] [ CPU TIME: 692608.690053 s ] <<<<< .. + +* Number of selectors 420941 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 0.7569977 1.321008 + # Total weight 0.7569977 2.688737 +* Correlation ratio 0.6363257340511409 + +Summary at N_det = 430198 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10530805 -153.96905771 +# Excit. (au) 0.00000000 0.13625033 +# Excit. (eV) 0.00000000 3.70756183 +# PT2 -0.24582666 0.00039505 -0.25503884 0.00041304 +# rPT2 -0.23340454 0.00037509 -0.24137773 0.00039091 +# +# E+PT2 -154.35113470 0.00039505 -154.22409655 0.00041304 +# E+rPT2 -154.33871259 0.00037509 -154.21043545 0.00039091 +# Excit. (au) 0.00000000 0.00055868 0.12703816 0.00057154 +# Excit. (eV) 0.00000000 0.01520252 3.45688563 0.01555251 +# ============ ============================= ============================= + + N_det = 430198 + N_states = 2 + N_sop = 51217 + + * State 1 + < S^2 > = 2.638431760939784E-011 + E = -154.105308046796 + Variance = 1.36670783473171 + PT norm = 0.230697605120911 + PT2 = -0.245826657897728 + rPT2 = -0.233404544758402 + E+PT2 = -154.351134704694 +/- 3.950479257806212E-004 + E+rPT2 = -154.338712591554 +/- 3.750853632519283E-004 + + * State 2 + < S^2 > = 6.597034274753742E-012 + E = -153.969057714532 + Variance = 1.38775034965467 + PT norm = 0.237899895923760 + PT2 = -0.255038835086296 + rPT2 = -0.241377733849381 + E+PT2 = -154.224096549618 +/- 4.130369755530109E-004 + E+rPT2 = -154.210435448381 +/- 3.909127373533290E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.136250332264297 3.70756183375378 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.127038155075729 3.45688562634565 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.128277143173307 3.49060022290270 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.601745713927 + Vee = 148.821747149307 + Vecp = 0.000000000000000E+000 + T = 153.836118881209 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.909694419153 + Vee = 147.525580998994 + Vecp = 0.000000000000000E+000 + T = 153.576484069011 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2939 -154.37848859 + -0.3585 -154.38484845 + -0.4213 -154.38808599 + -0.4771 -154.39050246 + -0.5565 -154.40337509 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3136 -154.25593253 0.12255607 3.33492174 + -0.3734 -154.25533385 0.12951461 3.52427338 + -0.4209 -154.25847649 0.12960950 3.52685540 + -0.4663 -154.26121131 0.12929116 3.51819293 + -0.5426 -154.26805034 0.13532476 3.68237560 + =========== =================== =================== =================== + +* Number of unique beta determinants 154590 +* Number of unique alpha determinants 154590 + +.. >>>>> [ RES MEM : 30.171631 GB ] [ VIRT MEM : 34.844227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9885.574926 s ] [ CPU TIME: 703525.411885 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1038595 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.082982819527388 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1053080574 0.000000 0.163E-01 -153.9690582794 0.000000 0.209E-01 + 2 -154.1694503378 0.000001 0.865E-03 -154.0519717944 0.000002 0.125E-02 + 3 -154.1700173031 0.000000 0.473E-04 -154.0528302567 0.000000 0.793E-04 + 4 -154.1700905798 0.000000 0.193E-05 -154.0529439812 0.000000 0.516E-05 + 5 -154.1700949561 0.000000 0.111E-06 -154.0529513522 0.000000 0.405E-06 + 6 -154.1700952163 0.000000 0.552E-08 -154.0529522649 0.000000 0.221E-07 + 7 -154.1700952285 0.000000 0.289E-09 -154.0529523073 0.000000 0.101E-08 + 8 -154.1700952292 0.000000 0.176E-10 -154.0529523092 0.000000 0.508E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.070087 GB ] [ VIRT MEM : 36.017128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11128.673909 s ] [ CPU TIME: 789545.159230 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.188004 GB ] [ VIRT MEM : 34.855984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11128.803788 s ] [ CPU TIME: 789552.734908 s ] <<<<< .. + +* Energy of state 1 -154.1700952291819 +* S^2 of state 1 0.8197125879504767E-11 +* Energy of state 2 -154.0529523092046 +* S^2 of state 2 0.4869640190772453E-10 +* Saved determinants 1038595 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7569977 1.321008 + # Total weight 0.7569977 2.690449 + +.. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11154.646806 s ] [ CPU TIME: 789914.131177 s ] <<<<< .. + +* Number of generators 1019237 + +.. >>>>> [ RES MEM : 30.011147 GB ] [ VIRT MEM : 34.676220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11154.649450 s ] [ CPU TIME: 789914.318494 s ] <<<<< .. + +* Number of selectors 1019237 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 +* PT2 Energy denominator -154.1700952291819 +* PT2 Energy denominator -154.0529523092046 + +.. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11156.030016 s ] [ CPU TIME: 789984.860223 s ] <<<<< .. + +* Number of generators 218406 + +.. >>>>> [ RES MEM : 30.766441 GB ] [ VIRT MEM : 35.431263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11156.030861 s ] [ CPU TIME: 789984.921521 s ] <<<<< .. + +* Number of selectors 218406 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 357825 +* Number of fragmented tasks 36309 +* Number of threads for PT2 72 +* Memory (Gb) 25.08929537095129 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3568229556 0.150E-02 1.1196536053 0.0370268817 939.1090 + 8 -154.3577712516 0.143E-02 1.1264353241 0.0371632978 1113.6081 + 12 -154.3569857795 0.911E-03 1.1208350208 0.0370242208 1319.6016 + 14 -154.3566925174 0.800E-03 1.1184946733 0.0369873117 1406.9680 + 15 -154.3563813606 0.808E-03 1.1160858857 0.0369335137 1428.7640 + 18 -154.3563034515 0.681E-03 1.1150544469 0.0369345218 1595.5883 + 19 -154.3565362621 0.623E-03 1.1164855322 0.0369776935 1719.5860 + 20 -154.3564397332 0.598E-03 1.1155352308 0.0369720569 1950.3800 + 28 -154.3560203058 0.458E-03 1.1133954683 0.0368734446 2204.5640 + 30 -154.3560604813 0.427E-03 1.1140944622 0.0368774523 2248.1855 + 31 -154.3559260629 0.435E-03 1.1132823251 0.0368536726 2253.8220 + 32 -154.3558580110 0.427E-03 1.1128141772 0.0368438748 2601.1660 + 35 -154.3556754456 0.406E-03 1.1118512549 0.0368047777 2662.8301 + 41 -154.3559027813 0.354E-03 1.1131677723 0.0368504868 2697.9240 + 42 -154.3558636664 0.347E-03 1.1127677608 0.0368471520 2781.4459 + 43 -154.3558881487 0.340E-03 1.1131380245 0.0368470669 3017.8241 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14177.739948 s ] [ CPU TIME: 1006371.384805 s ] <<<<< .. + +* Number of generators 803757 + +.. >>>>> [ RES MEM : 29.090969 GB ] [ VIRT MEM : 34.093945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14177.742019 s ] [ CPU TIME: 1006371.531990 s ] <<<<< .. + +* Number of selectors 803757 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 1457661 +* Number of fragmented tasks 66213 +* Number of threads for PT2 72 +* Memory (Gb) 25.12049802165479 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2303042674 0.245E-02 1.0569518778 0.0354914862 2256.8193 + 8 -154.2299550196 0.652E-03 1.0517057107 0.0355262029 2546.7883 + 10 -154.2297883902 0.523E-03 1.0488406978 0.0355492894 2686.6884 + 11 -154.2299290883 0.538E-03 1.0499920970 0.0355665611 2837.2668 + 12 -154.2297300788 0.531E-03 1.0484796956 0.0355410879 3168.5615 + 14 -154.2298469828 0.487E-03 1.0492689741 0.0355647437 3586.6758 + 19 -154.2299371526 0.525E-03 1.0500192383 0.0355882282 4079.8623 + 20 -154.2300024499 0.502E-03 1.0508542782 0.0355863627 4090.5023 + 23 -154.2297163230 0.542E-03 1.0490426182 0.0355332660 4302.4733 + 27 -154.2297430972 0.521E-03 1.0503429450 0.0355137441 4318.8344 + 28 -154.2298874863 0.522E-03 1.0514770321 0.0355326581 4467.9874 + 29 -154.2298861769 0.504E-03 1.0519089781 0.0355209442 4939.4156 + 34 -154.2298915156 0.453E-03 1.0517173797 0.0355110084 5280.7543 + 35 -154.2299678740 0.446E-03 1.0522578162 0.0355230772 5545.5124 + 37 -154.2300236277 0.424E-03 1.0525841621 0.0355366453 5700.6494 + 41 -154.2300795458 0.402E-03 1.0533497626 0.0355392654 5773.1098 + 42 -154.2301018379 0.393E-03 1.0537389418 0.0355392037 6089.5002 + 43 -154.2300930067 0.384E-03 1.0538102841 0.0355317828 6331.7524 + 47 -154.2300033136 0.340E-03 1.0535079061 0.0355134269 6641.0643 + 48 -154.2300425394 0.335E-03 1.0537617301 0.0355193716 6647.3609 + 49 -154.2300946172 0.332E-03 1.0541425137 0.0355266082 6800.2404 + 50 -154.2300701616 0.326E-03 1.0538625735 0.0355254564 6846.7835 + 54 -154.2300184022 0.304E-03 1.0535668424 0.0355110651 6919.5910 + 55 -154.2300112387 0.299E-03 1.0535130285 0.0355112127 7033.8070 +========== ================= =========== =============== =============== ================= + n_d = 1468795 + Using pt2-matching weight in selection + # PT2 weight 0.7569977 1.321008 + # Total weight 0.7569977 2.690449 + +.. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21219.278560 s ] [ CPU TIME: 1511166.464293 s ] <<<<< .. + +* Number of generators 1019237 + +.. >>>>> [ RES MEM : 30.197571 GB ] [ VIRT MEM : 34.561798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21219.281118 s ] [ CPU TIME: 1511166.646061 s ] <<<<< .. + +* Number of selectors 1019237 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 + Using pt2-matching weight in selection + # PT2 weight 0.9030666 1.107338 + # Total weight 0.9030666 2.255275 +* Correlation ratio 0.7252972458238017 + +Summary at N_det = 1038595 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17009523 -154.05295231 +# Excit. (au) 0.00000000 0.11714292 +# Excit. (eV) 0.00000000 3.18762246 +# PT2 -0.18581813 0.00034482 -0.17699137 0.00029969 +# rPT2 -0.17921392 0.00033257 -0.17092362 0.00028941 +# +# E+PT2 -154.35591336 0.00034482 -154.22994368 0.00029969 +# E+rPT2 -154.34930915 0.00033257 -154.22387593 0.00028941 +# Excit. (au) 0.00000000 0.00048765 0.12596968 0.00045685 +# Excit. (eV) 0.00000000 0.01326965 3.42781096 0.01243161 +# ============ ============================= ============================= + + N_det = 1038595 + N_states = 2 + N_sop = 109223 + + * State 1 + < S^2 > = 8.197125879504767E-012 + E = -154.170095229182 + Variance = 1.11314005070102 + PT norm = 0.191966090454809 + PT2 = -0.185818133261529 + rPT2 = -0.179213924533521 + E+PT2 = -154.355913362443 +/- 3.448209758380270E-004 + E+rPT2 = -154.349309153715 +/- 3.325656073319592E-004 + + * State 2 + < S^2 > = 4.869640190772453E-011 + E = -154.052952309205 + Variance = 1.05313817688990 + PT norm = 0.188413925530238 + PT2 = -0.176991372134007 + rPT2 = -0.170923616673322 + E+PT2 = -154.229943681339 +/- 2.996888126332681E-004 + E+rPT2 = -154.223875925878 +/- 2.894146483763530E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.117142919977255 3.18762245922208 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.125969681104776 3.42781095732115 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.125433227837448 3.41321331468435 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.704359764868 + Vee = 148.789246639843 + Vecp = 0.000000000000000E+000 + T = 153.906446259227 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.986909288025 + Vee = 147.422950525792 + Vecp = 0.000000000000000E+000 + T = 153.672434816413 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2334 -154.38435307 + -0.2939 -154.38168448 + -0.3585 -154.38406001 + -0.4213 -154.38621438 + -0.4771 -154.38812428 + -0.5565 -154.39730147 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2414 -154.25648289 0.12787018 3.47952609 + -0.3136 -154.25625745 0.12542703 3.41304466 + -0.3734 -154.25588530 0.12817471 3.48781292 + -0.4209 -154.25742069 0.12879369 3.50465619 + -0.4663 -154.25910663 0.12901765 3.51075051 + -0.5426 -154.26363238 0.13366909 3.63732265 + =========== =================== =================== =================== + +* Number of unique beta determinants 338038 +* Number of unique alpha determinants 338038 + +.. >>>>> [ RES MEM : 31.300411 GB ] [ VIRT MEM : 36.353607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22109.893288 s ] [ CPU TIME: 1572023.701226 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2507399 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.868076991289854 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1700952355 0.000000 0.137E-01 -154.0529523268 0.000000 0.134E-01 + 2 -154.2320971066 0.000001 0.684E-03 -154.1119450674 0.000002 0.675E-03 + 3 -154.2326345440 0.000000 0.454E-04 -154.1125448342 0.000000 0.853E-04 + 4 -154.2327052847 0.000000 0.145E-05 -154.1126466875 0.000000 0.958E-05 + 5 -154.2327087194 0.000000 0.115E-06 -154.1126716587 0.000000 0.872E-06 + 6 -154.2327089909 0.000000 0.726E-08 -154.1126735288 0.000000 0.411E-07 + 7 -154.2327090070 0.000000 0.321E-09 -154.1126736213 0.000000 0.271E-08 + 8 -154.2327090077 0.000000 0.165E-10 -154.1126736262 0.000000 0.114E-09 + 9 -154.2327090077 0.000000 0.959E-12 -154.1126736265 0.000000 0.640E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.767349 GB ] [ VIRT MEM : 39.371239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30119.148268 s ] [ CPU TIME: 2119825.828179 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.525742 GB ] [ VIRT MEM : 36.568493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30119.421483 s ] [ CPU TIME: 2119832.808590 s ] <<<<< .. + +* Energy of state 1 -154.2327090077088 +* S^2 of state 1 0.8328130345418270E-12 +* Energy of state 2 -154.1126736264796 +* S^2 of state 2 0.1025094217620296E-09 +* Saved determinants 2507399 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9030666 1.107338 + # Total weight 0.9030666 2.273521 + +.. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30181.926794 s ] [ CPU TIME: 2120636.129127 s ] <<<<< .. + +* Number of generators 2465000 + +.. >>>>> [ RES MEM : 31.089401 GB ] [ VIRT MEM : 36.127068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30181.932497 s ] [ CPU TIME: 2120636.539238 s ] <<<<< .. + +* Number of selectors 2465000 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 +* PT2 Energy denominator -154.2327090077088 +* PT2 Energy denominator -154.1126736264796 + +.. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30185.044614 s ] [ CPU TIME: 2120758.052108 s ] <<<<< .. + +* Number of generators 527095 + +.. >>>>> [ RES MEM : 32.942696 GB ] [ VIRT MEM : 37.986008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30185.046089 s ] [ CPU TIME: 2120758.158571 s ] <<<<< .. + +* Number of selectors 527095 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* Number of tasks 958687 +* Number of fragmented tasks 55441 +* Number of threads for PT2 72 +* Memory (Gb) 60.45553191248327 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3636731818 0.168E-02 0.8408986408 0.0238193964 1299.0906 + 4 -154.3625067242 0.170E-02 0.8350000768 0.0235794139 1359.8725 + 5 -154.3624057181 0.129E-02 0.8359248650 0.0235134563 1709.7025 + 6 -154.3617193760 0.127E-02 0.8298708218 0.0234301093 1792.2344 + 7 -154.3615195778 0.105E-02 0.8303512374 0.0233601393 2527.6339 + 9 -154.3608612609 0.102E-02 0.8247872816 0.0232450613 2577.4585 + 14 -154.3605337846 0.668E-03 0.8248256901 0.0231536013 3211.9193 + 21 -154.3605748159 0.603E-03 0.8232058928 0.0231999087 3369.7129 + 22 -154.3607290948 0.596E-03 0.8244272360 0.0232193283 3402.8794 + 23 -154.3607924035 0.573E-03 0.8251177617 0.0232246738 3742.8597 + 24 -154.3606987797 0.556E-03 0.8242169361 0.0232149294 3791.0385 + 27 -154.3608715479 0.503E-03 0.8249647425 0.0232577314 3892.4854 + 28 -154.3606236888 0.437E-03 0.8237356339 0.0232029399 3955.8994 + 29 -154.3606477700 0.423E-03 0.8237663367 0.0232109033 4022.9494 + 30 -154.3607561880 0.422E-03 0.8244154084 0.0232299833 4073.2685 + 31 -154.3608249572 0.414E-03 0.8245434604 0.0232495261 4621.0015 + 33 -154.3609248259 0.399E-03 0.8254719181 0.0232577516 4718.8405 + 35 -154.3610172284 0.398E-03 0.8261687708 0.0232693494 5733.7244 + 38 -154.3611669166 0.396E-03 0.8275786488 0.0232863147 5807.7803 + 46 -154.3613703328 0.344E-03 0.8291801075 0.0233187297 5972.8015 + 49 -154.3614147935 0.325E-03 0.8297378959 0.0233256468 6143.7185 + 51 -154.3613326493 0.317E-03 0.8289364022 0.0233182132 6175.1905 + 52 -154.3614062679 0.320E-03 0.8295735989 0.0233262817 6502.4168 + 54 -154.3613123330 0.315E-03 0.8290535715 0.0233081295 6555.2004 + 55 -154.3613236610 0.309E-03 0.8292149442 0.0233080011 6560.4804 + 56 -154.3612637018 0.310E-03 0.8286670709 0.0233019033 6609.6158 + 58 -154.3613336673 0.295E-03 0.8286235878 0.0233250466 6756.6335 + 60 -154.3613782038 0.288E-03 0.8291787164 0.0233246552 6808.9524 + 61 -154.3613463096 0.285E-03 0.8290141219 0.0233193342 7120.5936 + 63 -154.3614066453 0.286E-03 0.8292035077 0.0233336720 7727.5024 + 68 -154.3614227905 0.283E-03 0.8289377354 0.0233447358 8130.8405 + 78 -154.3613463442 0.262E-03 0.8287335380 0.0233261974 8284.5155 + 84 -154.3611926086 0.253E-03 0.8275028331 0.0233075618 8500.5236 + 85 -154.3611946130 0.250E-03 0.8273898716 0.0233093355 8962.6623 + 86 -154.3611983400 0.248E-03 0.8274731276 0.0233093231 9306.8375 + 89 -154.3612117230 0.243E-03 0.8277130442 0.0233085377 9626.1411 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39821.179606 s ] [ CPU TIME: 2811782.134059 s ] <<<<< .. + +* Number of generators 1944925 + +.. >>>>> [ RES MEM : 30.668987 GB ] [ VIRT MEM : 35.808418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39821.184138 s ] [ CPU TIME: 2811782.460058 s ] <<<<< .. + +* Number of selectors 1944925 +* Number of comb teeth 100 +* pt2_n_tasks_max 195 +* Number of tasks 3613853 +* Number of fragmented tasks 103830 +* Number of threads for PT2 72 +* Memory (Gb) 60.53107567410916 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2366978165 0.213E-02 0.8008812173 0.0226264604 3400.2721 + 4 -154.2368511248 0.144E-02 0.8001439570 0.0226860580 3537.7674 + 5 -154.2378190631 0.142E-02 0.8037947800 0.0229129715 5564.1821 + 9 -154.2379508039 0.876E-03 0.8037941376 0.0229539352 6656.0718 + 16 -154.2370605565 0.709E-03 0.7966104678 0.0228187282 7691.7970 + 17 -154.2368474353 0.699E-03 0.7949250863 0.0227817886 8130.5092 + 18 -154.2369697402 0.670E-03 0.7952600948 0.0228100111 8555.9542 + 25 -154.2369288777 0.497E-03 0.7939063861 0.0228235702 10317.9906 + 29 -154.2370188632 0.448E-03 0.7949862848 0.0228274325 10536.4042 + 33 -154.2370220870 0.388E-03 0.7948081001 0.0228241875 10650.1031 + 34 -154.2369446040 0.385E-03 0.7941456329 0.0228144938 11078.1762 + 36 -154.2367913588 0.389E-03 0.7926775666 0.0227946268 11291.0032 + 37 -154.2368473535 0.383E-03 0.7931583493 0.0227997176 11579.2573 + 38 -154.2368427176 0.372E-03 0.7929804831 0.0228026444 12485.2228 + 40 -154.2369155435 0.393E-03 0.7945100230 0.0227898001 13283.1602 + 44 -154.2367260460 0.384E-03 0.7929712362 0.0227591704 15594.3981 + 56 -154.2369925661 0.307E-03 0.7951129672 0.0227976791 15744.3063 + 61 -154.2370057840 0.293E-03 0.7950305067 0.0228029720 16061.7860 + 62 -154.2369834298 0.289E-03 0.7949026618 0.0228006769 16511.2555 + 63 -154.2369697885 0.285E-03 0.7949071757 0.0227969198 16609.3013 + 67 -154.2368617879 0.290E-03 0.7944965214 0.0227738666 16995.0912 + 69 -154.2368248791 0.283E-03 0.7942986629 0.0227697966 17726.3733 + 73 -154.2370370367 0.303E-03 0.7965616286 0.0227846435 17917.2243 + 74 -154.2370116289 0.300E-03 0.7963612062 0.0227813543 18178.4469 + 80 -154.2369625998 0.290E-03 0.7960337867 0.0227735188 18249.6082 + 81 -154.2369533025 0.286E-03 0.7960351518 0.0227709055 19614.8671 + 84 -154.2369830346 0.277E-03 0.7962431283 0.0227751766 19968.5864 + 86 -154.2369205435 0.277E-03 0.7955434392 0.0227705574 20435.4043 + 89 -154.2369180950 0.272E-03 0.7955479898 0.0227719166 20626.9992 + 91 -154.2368962207 0.269E-03 0.7954033008 0.0227680560 21474.7882 + 98 -154.2368933988 0.249E-03 0.7951036059 0.0227757917 21981.7905 + 100 -154.2368944392 0.244E-03 0.7952821600 0.0227729099 22186.1465 + 101 -154.2368687374 0.243E-03 0.7950774363 0.0227689952 22198.9755 + 103 -154.2368507277 0.240E-03 0.7950133754 0.0227649791 23229.0752 + 113 -154.2367505999 0.234E-03 0.7939532434 0.0227531824 23652.6386 +========== ================= =========== =============== =============== ================= + n_d = 3545997 + Using pt2-matching weight in selection + # PT2 weight 0.9030666 1.107338 + # Total weight 0.9030666 2.273521 + +.. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63493.445113 s ] [ CPU TIME: 4509555.612597 s ] <<<<< .. + +* Number of generators 2465000 + +.. >>>>> [ RES MEM : 31.145645 GB ] [ VIRT MEM : 35.449333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63493.450738 s ] [ CPU TIME: 4509556.017179 s ] <<<<< .. + +* Number of selectors 2465000 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 + Using pt2-matching weight in selection + # PT2 weight 1.100789 0.9084391 + # Total weight 1.100789 1.865153 +* Correlation ratio 0.8101665767638748 + +Summary at N_det = 2507399 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.23270901 -154.11267363 +# Excit. (au) 0.00000000 0.12003538 +# Excit. (eV) 0.00000000 3.26633037 +# PT2 -0.12846919 0.00024242 -0.12407697 0.00023413 +# rPT2 -0.12554361 0.00023690 -0.12131663 0.00022892 +# +# E+PT2 -154.36117819 0.00024242 -154.23675060 0.00023413 +# E+rPT2 -154.35825261 0.00023690 -154.23399026 0.00022892 +# Excit. (au) 0.00000000 0.00034283 0.12442760 0.00033702 +# Excit. (eV) 0.00000000 0.00932887 3.38584864 0.00917072 +# ============ ============================= ============================= + + N_det = 2507399 + N_states = 2 + N_sop = 254343 + + * State 1 + < S^2 > = 8.328130345418270E-013 + E = -154.232709007709 + Variance = 0.827498674587769 + PT norm = 0.152654219952310 + PT2 = -0.128469187178078 + rPT2 = -0.125543605511204 + E+PT2 = -154.361178194887 +/- 2.424170009125802E-004 + E+rPT2 = -154.358252613220 +/- 2.368965274886664E-004 + + * State 2 + < S^2 > = 1.025094217620296E-010 + E = -154.112673626480 + Variance = 0.793953243362093 + PT norm = 0.150841580383983 + PT2 = -0.124076973374829 + rPT2 = -0.121316633879326 + E+PT2 = -154.236750599854 +/- 2.341258975306409E-004 + E+rPT2 = -154.233990260359 +/- 2.289173004453335E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120035381229229 3.26633036961917 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.124427595032479 3.38584864155282 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124262352861109 3.38135217128581 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.820322361275 + Vee = 148.765737881154 + Vecp = 0.000000000000000E+000 + T = 153.983303835796 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.186532857186 + Vee = 147.475922209974 + Vecp = 0.000000000000000E+000 + T = 153.759365384117 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1792 -154.37917282 + -0.2334 -154.38125999 + -0.2939 -154.38090990 + -0.3585 -154.38248889 + -0.4213 -154.38416524 + -0.4771 -154.38575415 + -0.5565 -154.39249398 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1709 -154.25872543 0.12044739 3.27754176 + -0.2414 -154.25759924 0.12366076 3.36498185 + -0.3136 -154.25710994 0.12379996 3.36876995 + -0.3734 -154.25670702 0.12578187 3.42270047 + -0.4209 -154.25754182 0.12662342 3.44560020 + -0.4663 -154.25860884 0.12714531 3.45980151 + -0.5426 -154.26169480 0.13079919 3.55922861 + =========== =================== =================== =================== + +* Number of unique beta determinants 677486 +* Number of unique alpha determinants 677486 + +.. >>>>> [ RES MEM : 33.671593 GB ] [ VIRT MEM : 39.192127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67367.304443 s ] [ CPU TIME: 4772009.210225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6053405 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.11986638233066 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2327090202 0.000000 0.651E-02 -154.1126736482 0.000000 0.563E-02 + 2 -154.2636031459 0.000000 0.133E-03 -154.1386341212 0.000001 0.110E-02 + 3 -154.2638293576 0.000000 0.258E-04 -154.1394905964 0.000000 0.136E-03 + 4 -154.2638520139 0.000000 0.183E-05 -154.1403171866 0.000000 0.482E-04 + 5 -154.2638555767 0.000000 0.176E-06 -154.1404000400 0.000000 0.225E-05 + 6 -154.2638559299 0.000000 0.105E-07 -154.1404051467 0.000000 0.150E-06 + 7 -154.2638559542 0.000000 0.680E-09 -154.1404054792 0.000000 0.996E-08 + 8 -154.2638559557 0.000000 0.442E-10 -154.1404055004 0.000000 0.628E-09 + 9 -154.2638559558 0.000000 0.250E-11 -154.1404055017 0.000000 0.419E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 39.680180 GB ] [ VIRT MEM : 46.556667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102095.943043 s ] [ CPU TIME: 7125055.066656 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.087708 GB ] [ VIRT MEM : 39.609386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102096.660395 s ] [ CPU TIME: 7125061.539435 s ] <<<<< .. + +* Energy of state 1 -154.2638559558007 +* S^2 of state 1 0.1377194557953612E-11 +* Energy of state 2 -154.1404055016705 +* S^2 of state 2 0.4494740463953627E-09 +* Saved determinants 6053405 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.100789 0.9084391 + # Total weight 1.100789 1.925302 + +.. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102241.997372 s ] [ CPU TIME: 7126765.403439 s ] <<<<< .. + +* Number of generators 5954051 + +.. >>>>> [ RES MEM : 32.763939 GB ] [ VIRT MEM : 37.395214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102242.010595 s ] [ CPU TIME: 7126766.340426 s ] <<<<< .. + +* Number of selectors 5954051 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2638559558007 +* PT2 Energy denominator -154.1404055016705 + +.. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102251.258602 s ] [ CPU TIME: 7127120.809399 s ] <<<<< .. + +* Number of generators 1283794 + +.. >>>>> [ RES MEM : 36.934582 GB ] [ VIRT MEM : 41.571976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102251.261516 s ] [ CPU TIME: 7127120.812253 s ] <<<<< .. + +* Number of selectors 1283794 +* Number of comb teeth 100 +* pt2_n_tasks_max 129 +* Number of tasks 2246148 +* Number of fragmented tasks 68470 +* Number of threads for PT2 66 +* Memory (Gb) 133.9237905382365 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3649333854 0.207E-02 0.6843614073 0.0171471426 2514.3783 + 4 -154.3656285871 0.156E-02 0.6912582662 0.0171874558 2620.2925 + 5 -154.3646437691 0.158E-02 0.6855234791 0.0170029644 2825.6638 + 6 -154.3646227163 0.127E-02 0.6826265099 0.0170544302 3682.4323 + 8 -154.3645656325 0.936E-03 0.6820356752 0.0170337415 4653.8530 + 12 -154.3638350805 0.125E-02 0.6739287248 0.0170000228 4806.5144 + 13 -154.3640767940 0.117E-02 0.6763252382 0.0170150252 5471.8539 + 15 -154.3638295112 0.103E-02 0.6755770118 0.0169659989 5533.5257 + 16 -154.3636558893 0.974E-03 0.6751942043 0.0169310888 5875.9968 + 17 -154.3636400195 0.914E-03 0.6750010188 0.0169351593 6039.6253 + 18 -154.3636343180 0.861E-03 0.6750761189 0.0169232324 6735.7558 + 21 -154.3639126627 0.756E-03 0.6769147098 0.0169611612 6854.8196 + 22 -154.3639193766 0.721E-03 0.6763726623 0.0169741497 7977.4826 + 29 -154.3642993458 0.596E-03 0.6779773373 0.0170614763 9258.2656 + 31 -154.3643775205 0.560E-03 0.6792081866 0.0170560134 9391.1658 + 34 -154.3645281438 0.544E-03 0.6808423607 0.0170687499 10814.7579 + 40 -154.3650715219 0.556E-03 0.6842380533 0.0171727887 10891.6169 + 43 -154.3649438517 0.535E-03 0.6834530503 0.0171494448 11096.6698 + 44 -154.3651290630 0.555E-03 0.6842956106 0.0171899801 11131.8040 + 45 -154.3651242170 0.543E-03 0.6843109687 0.0171852712 11692.9268 + 46 -154.3651452811 0.531E-03 0.6849496699 0.0171784737 13220.7305 + 57 -154.3648776362 0.468E-03 0.6820439032 0.0171603681 13390.7522 + 58 -154.3648456347 0.461E-03 0.6817394422 0.0171546865 15341.7267 + 74 -154.3647968254 0.373E-03 0.6813909140 0.0171468036 15397.4368 + 75 -154.3647908993 0.368E-03 0.6812272801 0.0171471533 15671.6588 + 76 -154.3647593553 0.364E-03 0.6808923947 0.0171454206 16793.6598 + 80 -154.3646656900 0.350E-03 0.6803132817 0.0171296459 17564.1586 + 84 -154.3647285838 0.337E-03 0.6808572813 0.0171364328 18108.8236 + 91 -154.3648802030 0.308E-03 0.6821911089 0.0171555638 18307.1895 + 93 -154.3648592574 0.302E-03 0.6820544817 0.0171509725 18439.4485 + 95 -154.3648628795 0.297E-03 0.6821440118 0.0171510342 18671.4693 + 96 -154.3648354455 0.295E-03 0.6819765185 0.0171460357 18941.9067 + 100 -154.3648103392 0.287E-03 0.6816198946 0.0171453762 19123.7698 + 103 -154.3649002917 0.287E-03 0.6825577909 0.0171527424 20395.3797 + 105 -154.3648814066 0.286E-03 0.6823787105 0.0171511344 20484.9345 + 111 -154.3647810841 0.235E-03 0.6820902592 0.0171244903 22730.9198 + 128 -154.3647816527 0.209E-03 0.6823123186 0.0171216032 22858.2275 + 131 -154.3647545760 0.205E-03 0.6821960976 0.0171157927 22977.4330 + 133 -154.3647970345 0.204E-03 0.6826252228 0.0171209275 23013.4837 + 134 -154.3648194695 0.204E-03 0.6827729817 0.0171245301 25267.9867 + 143 -154.3648331411 0.195E-03 0.6829837371 0.0171230485 25429.9602 + 144 -154.3648166377 0.195E-03 0.6828447319 0.0171204807 25437.5901 + 152 -154.3648120394 0.181E-03 0.6826758092 0.0171224631 25542.2578 + 153 -154.3648162048 0.179E-03 0.6827559772 0.0171218824 25723.0524 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127995.107573 s ] [ CPU TIME: 8820840.458278 s ] <<<<< .. + +* Number of generators 4680650 + +.. >>>>> [ RES MEM : 38.078182 GB ] [ VIRT MEM : 43.898731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127995.117510 s ] [ CPU TIME: 8820840.468136 s ] <<<<< .. + +* Number of selectors 4680650 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7925524 +* Number of fragmented tasks 130793 +* Number of threads for PT2 64 +* Memory (Gb) 130.1290907319635 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2426557161 0.224E-02 0.6702621884 0.0179472521 9091.1921 + 8 -154.2432067071 0.101E-02 0.6786948720 0.0180006914 9962.7380 + 10 -154.2445072387 0.117E-02 0.6891932727 0.0181720301 12100.5128 + 12 -154.2449980713 0.117E-02 0.6930022317 0.0182521936 12227.8804 + 13 -154.2456690884 0.128E-02 0.6998503644 0.0183331096 12909.4711 + 17 -154.2458820641 0.985E-03 0.6997726932 0.0183933970 15658.7488 + 20 -154.2460823218 0.898E-03 0.7029058704 0.0183918685 16481.3601 + 23 -154.2462669528 0.778E-03 0.7051324997 0.0183955193 17697.8003 + 25 -154.2463821630 0.754E-03 0.7063560986 0.0184043944 18040.5122 + 28 -154.2463468914 0.759E-03 0.7059178576 0.0184093471 19159.5715 + 29 -154.2464387666 0.756E-03 0.7063907115 0.0184284110 20383.9483 + 30 -154.2464630454 0.730E-03 0.7068002793 0.0184241350 21108.4432 + 32 -154.2464081849 0.696E-03 0.7060323661 0.0184216865 22681.0101 + 33 -154.2463412014 0.678E-03 0.7056068711 0.0184115371 23060.6751 + 35 -154.2462651775 0.641E-03 0.7054589710 0.0183915888 23641.1436 + 37 -154.2462628244 0.616E-03 0.7048919727 0.0184050307 23968.4021 + 40 -154.2461009057 0.594E-03 0.7037811528 0.0183815595 25812.9982 + 43 -154.2460460452 0.560E-03 0.7041164208 0.0183632546 27486.3314 + 48 -154.2458798796 0.537E-03 0.7027641664 0.0183326596 28949.5993 + 52 -154.2458417779 0.498E-03 0.7021152824 0.0183320625 31336.4436 + 61 -154.2455388986 0.449E-03 0.6998617362 0.0182825914 32475.1223 + 63 -154.2455216659 0.436E-03 0.6997326869 0.0182795314 32650.9155 + 65 -154.2454707554 0.427E-03 0.6993636841 0.0182715053 32866.4545 + 67 -154.2455314121 0.403E-03 0.6996449292 0.0182831166 33136.9482 + 68 -154.2455574419 0.398E-03 0.7000446764 0.0182822932 33367.6881 + 69 -154.2455323240 0.393E-03 0.6998064077 0.0182786396 35492.2321 + 71 -154.2454962173 0.383E-03 0.6992591343 0.0182771716 36939.4879 + 77 -154.2455708869 0.356E-03 0.7000276477 0.0182839949 37682.7308 + 80 -154.2456126733 0.351E-03 0.7004493268 0.0182885273 38957.1645 + 82 -154.2456048440 0.342E-03 0.7005220271 0.0182823933 38962.1940 + 84 -154.2456293623 0.335E-03 0.7009951760 0.0182811015 39952.4016 + 89 -154.2457379339 0.337E-03 0.7017153572 0.0183006124 41190.0125 + 91 -154.2457702043 0.335E-03 0.7018474691 0.0183066889 42216.0895 + 93 -154.2457356848 0.329E-03 0.7015687863 0.0183004791 43106.1195 + 100 -154.2457834959 0.311E-03 0.7020330702 0.0183054994 43273.4464 + 101 -154.2457734165 0.308E-03 0.7018631363 0.0183060051 44243.5436 + 104 -154.2457730957 0.300E-03 0.7021445653 0.0183012886 44393.9200 + 106 -154.2457719318 0.295E-03 0.7022899645 0.0182973237 44513.0492 + 108 -154.2458090334 0.278E-03 0.7024022803 0.0183116713 44554.3862 + 109 -154.2458245707 0.275E-03 0.7026549812 0.0183114591 45955.1211 + 110 -154.2458084772 0.273E-03 0.7025124169 0.0183090506 46162.9716 + 113 -154.2458103777 0.267E-03 0.7025244913 0.0183096872 47848.8473 + 120 -154.2458141179 0.255E-03 0.7026738539 0.0183073872 49536.0487 + 122 -154.2458266750 0.255E-03 0.7029018131 0.0183058604 50073.6583 + 125 -154.2458697637 0.250E-03 0.7032327667 0.0183128477 50880.2745 + 127 -154.2458345665 0.247E-03 0.7029749766 0.0183059602 51297.9898 + 129 -154.2458382551 0.246E-03 0.7029711696 0.0183072942 51668.9746 + 131 -154.2458460878 0.244E-03 0.7030872854 0.0183071072 52138.3503 + 134 -154.2458283328 0.242E-03 0.7028740365 0.0183060172 52731.5892 + 136 -154.2458075030 0.240E-03 0.7028302998 0.0183008645 53716.6487 + 138 -154.2457632046 0.238E-03 0.7024378473 0.0182963355 54982.3246 + 144 -154.2457711938 0.231E-03 0.7025204397 0.0182958149 56570.7533 + 147 -154.2457687125 0.228E-03 0.7025194299 0.0182958720 57813.8051 + 154 -154.2457340372 0.223E-03 0.7022388543 0.0182894520 58022.7145 + 155 -154.2456780401 0.216E-03 0.7019320742 0.0182794103 58567.1765 + 158 -154.2456818942 0.212E-03 0.7017653174 0.0182838152 59559.5303 + 160 -154.2456840446 0.210E-03 0.7018219099 0.0182830500 60152.3444 + 161 -154.2457146838 0.211E-03 0.7020751720 0.0182873830 60181.1631 + 165 -154.2457137174 0.208E-03 0.7019631526 0.0182881987 61144.7562 + 168 -154.2456669568 0.207E-03 0.7015825088 0.0182803271 61758.0155 +========== ================= =========== =============== =============== ================= + n_d = 8560807 + Using pt2-matching weight in selection + # PT2 weight 1.100789 0.9084391 + # Total weight 1.100789 1.925302 + +.. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190342.704788 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5954051 + +.. >>>>> [ RES MEM : 49.638424 GB ] [ VIRT MEM : 54.150280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190342.717342 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5954051 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.085772 0.9210037 + # Total weight 1.085772 1.951931 +* Correlation ratio 0.8509891137951274 + +Summary at N_det = 6053405 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.26385596 -154.14040550 +# Excit. (au) 0.00000000 0.12345045 +# Excit. (eV) 0.00000000 3.35925927 +# PT2 -0.10097253 0.00017862 -0.10526146 0.00020670 +# rPT2 -0.09927281 0.00017561 -0.10337179 0.00020299 +# +# E+PT2 -154.36482849 0.00017862 -154.24566696 0.00020670 +# E+rPT2 -154.36312876 0.00017561 -154.24377729 0.00020299 +# Excit. (au) 0.00000000 0.00025261 0.11916153 0.00027318 +# Excit. (eV) 0.00000000 0.00687375 3.24255172 0.00743367 +# ============ ============================= ============================= + + N_det = 6053405 + N_states = 2 + N_sop = 545435 + + * State 1 + < S^2 > = 1.377194557953612E-012 + E = -154.263855955801 + Variance = 0.682927752424137 + PT norm = 0.130850197174958 + PT2 = -0.100972533407643 + rPT2 = -9.927280683467467E-002 + E+PT2 = -154.364828489208 +/- 1.786190148514069E-004 + E+rPT2 = -154.363128762635 +/- 1.756122220560370E-004 + + * State 2 + < S^2 > = 4.494740463953627E-010 + E = -154.140405501671 + Variance = 0.701582508787078 + PT norm = 0.135204760003447 + PT2 = -0.105261455124463 + rPT2 = -0.103371785077483 + E+PT2 = -154.245666956795 +/- 2.066970883797573E-004 + E+rPT2 = -154.243777286748 +/- 2.029864300362334E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.123450454130193 3.35925927288628 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.119161532413373 3.24255172288638 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.119351475887385 3.24772035009713 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.889740162116 + Vee = 148.759246403756 + Vecp = 0.000000000000000E+000 + T = 154.028066165944 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.564460292264 + Vee = 147.752563698650 + Vecp = 0.000000000000000E+000 + T = 153.832919455328 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1255 -154.38155489 + -0.1792 -154.38005476 + -0.2334 -154.38109346 + -0.2939 -154.38090266 + -0.3585 -154.38200527 + -0.4213 -154.38329227 + -0.4771 -154.38457652 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1213 -154.30015572 0.08139917 2.21498517 + -0.1709 -154.27017357 0.10988119 2.99002066 + -0.2414 -154.26419753 0.11689593 3.18090149 + -0.3136 -154.26199462 0.11890805 3.23565400 + -0.3734 -154.26082743 0.12117784 3.29741839 + -0.4209 -154.26094561 0.12234667 3.32922364 + -0.4663 -154.26140994 0.12316658 3.35153464 + =========== =================== =================== =================== + +* Number of unique beta determinants 1342550 +* Number of unique alpha determinants 1342550 + +.. >>>>> [ RES MEM : 55.909760 GB ] [ VIRT MEM : 63.307125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205118.948323 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14614218 +* Number of threads for diagonalization 72 +* Memory(Gb) 25.50825190171599 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2638559565 0.000000 0.183E-02 -154.1404055023 0.000000 0.241E-02 + 2 -154.2724030388 0.000000 0.203E-03 -154.1510013586 0.000000 0.808E-03 + 3 -154.2726373371 0.000000 0.413E-04 -154.1515978339 0.000000 0.135E-03 + 4 -154.2727060916 0.000000 0.105E-04 -154.1522752684 0.000001 0.142E-03 + 5 -154.2727243345 0.000000 0.407E-06 -154.1525929709 0.000000 0.969E-05 + 6 -154.2727254197 0.000000 0.570E-07 -154.1526181785 0.000000 0.101E-05 + 7 -154.2727255606 0.000000 0.526E-08 -154.1526203677 0.000000 0.669E-07 + 8 -154.2727255735 0.000000 0.685E-09 -154.1526205189 0.000000 0.463E-08 + 9 -154.2727255750 0.000000 0.607E-10 -154.1526205291 0.000000 0.307E-09 + 10 -154.2727255752 0.000000 0.517E-11 -154.1526205299 0.000000 0.347E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 71.191978 GB ] [ VIRT MEM : 81.198830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351437.790950 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 57.037003 GB ] [ VIRT MEM : 64.430260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351439.380294 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2727255751703 +* S^2 of state 1 0.9269209096371341E-11 +* Energy of state 2 -154.1526205298517 +* S^2 of state 2 0.2309372431117558E-08 +* Saved determinants 14614218 + Using pt2-matching weight in selection + # PT2 weight 1.085772 0.9210037 + # Total weight 1.085772 2.049077 + +.. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351803.883067 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14324411 + +.. >>>>> [ RES MEM : 54.471081 GB ] [ VIRT MEM : 59.774677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351803.914425 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14324411 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2727255751703 +* PT2 Energy denominator -154.1526205298517 + +.. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351819.091551 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 3835242 + +.. >>>>> [ RES MEM : 58.217087 GB ] [ VIRT MEM : 63.544235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351819.099752 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 3835242 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6013192 +* Number of fragmented tasks 72655 +* Number of threads for PT2 25 +* Memory (Gb) 110.4890671869367 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3684167685 0.438E-02 0.6605238911 0.0158241572 7853.0532 + 4 -154.3669887527 0.333E-02 0.6508376090 0.0155741706 8556.5652 + 5 -154.3662386255 0.263E-02 0.6474385941 0.0154146733 9625.5046 + 6 -154.3653744521 0.230E-02 0.6397492362 0.0152805018 12446.7091 + 8 -154.3651890221 0.167E-02 0.6379053689 0.0152853070 12583.9942 + 9 -154.3653776695 0.146E-02 0.6381689292 0.0153277294 13893.7662 + 10 -154.3651245492 0.133E-02 0.6358002585 0.0153024035 14269.2398 + 11 -154.3652801255 0.121E-02 0.6371136311 0.0153178449 14753.9593 + 12 -154.3655164890 0.113E-02 0.6382334033 0.0153781698 15754.3987 + 13 -154.3659808131 0.107E-02 0.6425496530 0.0154377599 16504.8245 + 14 -154.3663904132 0.108E-02 0.6454279850 0.0155077952 17704.0959 + 15 -154.3666872318 0.105E-02 0.6469234411 0.0155653709 18675.4864 + 16 -154.3668197519 0.986E-03 0.6478705856 0.0155848667 19054.3559 + 17 -154.3668583448 0.926E-03 0.6472131137 0.0156061411 19892.6032 + 18 -154.3670915478 0.904E-03 0.6490858249 0.0156365520 21462.6349 + 19 -154.3669112079 0.862E-03 0.6473235148 0.0156186535 22874.8813 + 21 -154.3669811074 0.786E-03 0.6480922679 0.0156204473 23216.9497 + 22 -154.3670257773 0.751E-03 0.6485834521 0.0156207149 24102.7964 + 23 -154.3670588248 0.718E-03 0.6490278074 0.0156229305 24267.6558 + 24 -154.3671037534 0.688E-03 0.6492500905 0.0156321973 26507.9822 + 27 -154.3677460554 0.710E-03 0.6557328235 0.0156947965 28872.8785 + 29 -154.3677641768 0.713E-03 0.6559838275 0.0156997491 29217.9441 + 30 -154.3676487968 0.698E-03 0.6551130904 0.0156825084 29842.9404 + 31 -154.3677289442 0.680E-03 0.6558770434 0.0156914639 31712.4340 + 33 -154.3677015017 0.643E-03 0.6554861017 0.0156898000 32090.0367 + 34 -154.3677735329 0.628E-03 0.6559810409 0.0157011022 33046.9213 + 35 -154.3678337274 0.613E-03 0.6564964584 0.0157116843 33923.6160 + 36 -154.3676892718 0.613E-03 0.6551935424 0.0156933317 34150.3060 + 37 -154.3677257255 0.597E-03 0.6555736223 0.0156980134 34629.5063 + 38 -154.3676244890 0.590E-03 0.6544507447 0.0156922769 35137.0172 + 39 -154.3675810253 0.564E-03 0.6538709841 0.0156868318 35754.9954 + 40 -154.3676238625 0.551E-03 0.6543273699 0.0156882934 36420.6477 + 41 -154.3675633824 0.541E-03 0.6539227364 0.0156769447 37262.0266 + 42 -154.3675163964 0.530E-03 0.6534285221 0.0156716870 37854.8584 + 43 -154.3674794515 0.519E-03 0.6528342587 0.0156707615 38584.3467 + 44 -154.3674913506 0.507E-03 0.6530177299 0.0156698817 39751.9868 + 47 -154.3674739699 0.491E-03 0.6528204550 0.0156622965 40591.0939 + 48 -154.3675648123 0.479E-03 0.6539493780 0.0156614919 40912.4320 + 49 -154.3675979074 0.470E-03 0.6541481182 0.0156683479 41531.0149 + 50 -154.3676040296 0.461E-03 0.6543832396 0.0156673662 42311.3711 + 51 -154.3675422835 0.456E-03 0.6540982852 0.0156548153 42940.4184 + 52 -154.3675198985 0.448E-03 0.6541991581 0.0156472056 43392.3825 + 53 -154.3675248559 0.439E-03 0.6539543618 0.0156525926 43785.0899 + 54 -154.3674676751 0.435E-03 0.6535952113 0.0156439619 44973.8775 + 55 -154.3675544253 0.435E-03 0.6542171502 0.0156570249 45056.1922 + 56 -154.3675460273 0.428E-03 0.6541059340 0.0156573854 45865.2782 + 58 -154.3676255888 0.418E-03 0.6546397338 0.0156712848 46398.2078 + 60 -154.3676557471 0.409E-03 0.6547384962 0.0156774076 46835.5586 + 61 -154.3676065764 0.406E-03 0.6542353561 0.0156718304 47265.7463 + 62 -154.3676390993 0.400E-03 0.6542975060 0.0156786417 48981.5550 + 65 -154.3677811490 0.400E-03 0.6552349588 0.0157025125 49229.1812 + 67 -154.3677659444 0.390E-03 0.6553132971 0.0156943515 49545.3147 + 68 -154.3677426204 0.385E-03 0.6551083258 0.0156918533 50075.8694 + 69 -154.3677692007 0.380E-03 0.6552046337 0.0156968407 50752.0191 + 70 -154.3677315570 0.377E-03 0.6547410009 0.0156954446 50925.2137 + 71 -154.3677316889 0.371E-03 0.6547502534 0.0156943879 51756.9919 + 72 -154.3677316630 0.366E-03 0.6547232816 0.0156936044 51883.3172 + 73 -154.3676281117 0.353E-03 0.6541519785 0.0156711020 52323.7705 + 74 -154.3676510171 0.349E-03 0.6543654342 0.0156727787 53014.8048 + 75 -154.3676300272 0.345E-03 0.6540753321 0.0156724838 53437.6566 + 76 -154.3676302586 0.340E-03 0.6539950365 0.0156736658 54674.6461 + 77 -154.3676498131 0.336E-03 0.6541875858 0.0156758782 54781.9701 + 78 -154.3676435295 0.332E-03 0.6541726618 0.0156743069 56544.3137 + 82 -154.3675548307 0.319E-03 0.6533018347 0.0156648196 56977.2242 + 83 -154.3675007421 0.320E-03 0.6528761580 0.0156580187 57079.8287 + 84 -154.3675412910 0.318E-03 0.6530186599 0.0156676563 59759.1136 + 87 -154.3675025922 0.311E-03 0.6526890195 0.0156624854 60183.1458 + 89 -154.3674704163 0.308E-03 0.6523890402 0.0156596969 61042.9939 + 91 -154.3674780235 0.301E-03 0.6525140253 0.0156618004 61515.7366 + 92 -154.3674687008 0.283E-03 0.6524111056 0.0156606432 62029.6230 + 93 -154.3675032980 0.282E-03 0.6526544655 0.0156656950 62369.5752 + 94 -154.3674849819 0.280E-03 0.6524047559 0.0156646670 62443.8432 + 95 -154.3674842135 0.277E-03 0.6524968769 0.0156620749 64398.6294 + 98 -154.3674809556 0.269E-03 0.6527525150 0.0156579264 64574.1263 + 100 -154.3674803315 0.264E-03 0.6527654034 0.0156574431 65959.3317 + 104 -154.3674709502 0.255E-03 0.6526988178 0.0156542878 66486.0957 + 105 -154.3674639545 0.253E-03 0.6525528379 0.0156536278 67240.3565 + 107 -154.3674483376 0.248E-03 0.6526472307 0.0156478890 67555.6908 + 108 -154.3674201999 0.248E-03 0.6524279178 0.0156432019 67651.7265 + 109 -154.3673962015 0.247E-03 0.6522390131 0.0156398757 67999.2208 + 110 -154.3673759327 0.234E-03 0.6519318053 0.0156421835 68538.2526 + 111 -154.3673618194 0.232E-03 0.6520024518 0.0156369491 69081.1546 + 112 -154.3673869844 0.232E-03 0.6521644626 0.0156403417 69190.5170 + 113 -154.3673654237 0.230E-03 0.6521070254 0.0156357850 69785.8776 + 114 -154.3673521608 0.229E-03 0.6520024633 0.0156345994 70317.4597 + 115 -154.3673790126 0.228E-03 0.6523579460 0.0156357027 70923.0278 + 117 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0.6520858003 0.0156236367 78392.0651 + 136 -154.3673231403 0.204E-03 0.6521642233 0.0156242468 78706.4774 + 137 -154.3673230996 0.203E-03 0.6520646966 0.0156257866 79878.8952 + 138 -154.3673187319 0.201E-03 0.6520869465 0.0156245697 79964.3350 + 139 -154.3673233663 0.200E-03 0.6521603680 0.0156242765 80026.9221 + 140 -154.3673242894 0.199E-03 0.6520795180 0.0156261788 80143.1092 + 141 -154.3673453650 0.198E-03 0.6521608484 0.0156311686 80692.7499 + 142 -154.3673210435 0.198E-03 0.6518901335 0.0156290017 81097.7668 + 143 -154.3673106929 0.197E-03 0.6517471065 0.0156289799 81711.8413 + 144 -154.3672862890 0.197E-03 0.6515391551 0.0156256641 81817.8466 + 145 -154.3672820843 0.196E-03 0.6515960693 0.0156234580 82189.9803 + 146 -154.3673061891 0.196E-03 0.6517796465 0.0156264635 82587.6040 + 147 -154.3672894957 0.194E-03 0.6517047396 0.0156229274 84601.5218 + 148 -154.3673122094 0.194E-03 0.6518339580 0.0156265227 84981.6259 + 152 -154.3672461424 0.193E-03 0.6512512994 0.0156170108 85385.6849 + 153 -154.3672532905 0.192E-03 0.6513664339 0.0156170704 85868.1873 + 154 -154.3672505006 0.191E-03 0.6513459757 0.0156166022 86683.4472 + 155 -154.3672600919 0.190E-03 0.6513794713 0.0156186409 87079.7042 + 156 -154.3672626562 0.189E-03 0.6514813940 0.0156172754 87749.5989 + 157 -154.3672627172 0.187E-03 0.6513997960 0.0156191970 88587.2840 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 440427.037792 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10499280 + +.. >>>>> [ RES MEM : 63.402298 GB ] [ VIRT MEM : 68.390697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 440427.060325 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10499280 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14191707 +* Number of fragmented tasks 153244 +* Number of threads for PT2 23 +* Memory (Gb) 101.9945452421904 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2508515984 0.206E-02 0.6669899577 0.0165809731 14551.6815 + 4 -154.2509769738 0.141E-02 0.6665039148 0.0165985850 17493.8962 + 5 -154.2512680254 0.111E-02 0.6704635434 0.0165818562 20671.1539 + 6 -154.2517392208 0.967E-03 0.6743189166 0.0166632759 21112.0083 + 7 -154.2514235900 0.874E-03 0.6698084945 0.0166818959 22940.1287 + 8 -154.2513197649 0.776E-03 0.6697236037 0.0166659431 24966.7599 + 9 -154.2512792005 0.682E-03 0.6691413227 0.0166627333 27560.1183 + 10 -154.2512148412 0.594E-03 0.6717965327 0.0165932459 27898.7936 + 11 -154.2511073562 0.547E-03 0.6693814513 0.0166171257 29244.1090 + 12 -154.2513522708 0.557E-03 0.6719115481 0.0166365131 31099.0091 + 13 -154.2511949119 0.536E-03 0.6708912741 0.0166094956 32334.9696 + 14 -154.2511325656 0.500E-03 0.6705228129 0.0165968744 35129.6408 + 15 -154.2509354578 0.506E-03 0.6689065134 0.0165711330 35865.3182 + 16 -154.2507845447 0.494E-03 0.6676091737 0.0165449138 36278.7565 + 17 -154.2510683953 0.546E-03 0.6699251641 0.0165819954 38580.4955 + 18 -154.2509206104 0.536E-03 0.6688809006 0.0165592915 38789.0402 + 19 -154.2509262148 0.507E-03 0.6692380685 0.0165537566 40476.0398 + 20 -154.2508757593 0.483E-03 0.6696703215 0.0165279599 42662.3524 + 21 -154.2508605047 0.443E-03 0.6688744545 0.0165364700 42699.1013 + 22 -154.2507604864 0.434E-03 0.6680044987 0.0165232395 43847.3504 + 23 -154.2507609845 0.414E-03 0.6685452889 0.0165095611 45386.8218 + 24 -154.2506578871 0.410E-03 0.6678620069 0.0165000750 47951.4040 + 25 -154.2507759186 0.411E-03 0.6686955600 0.0165152234 49241.1710 + 26 -154.2508638343 0.404E-03 0.6692791311 0.0165287798 49779.7759 + 27 -154.2509225524 0.393E-03 0.6698385925 0.0165334728 50259.6736 + 28 -154.2509975725 0.386E-03 0.6708038450 0.0165396826 52585.4855 + 29 -154.2508505266 0.401E-03 0.6693656111 0.0165253099 53905.7388 + 30 -154.2508557236 0.387E-03 0.6695341875 0.0165235962 55459.0977 + 31 -154.2508242220 0.379E-03 0.6691501281 0.0165222127 56054.5771 + 32 -154.2507965905 0.368E-03 0.6689561227 0.0165147347 57509.2338 + 33 -154.2507938215 0.357E-03 0.6693973080 0.0165050353 58805.9646 + 34 -154.2507026892 0.358E-03 0.6690088464 0.0164839396 59931.9684 + 35 -154.2505548926 0.378E-03 0.6677141822 0.0164692175 61768.3555 + 36 -154.2506363437 0.377E-03 0.6683782040 0.0164791480 63211.4314 + 37 -154.2505728446 0.358E-03 0.6683462373 0.0164619723 64311.4637 + 38 -154.2506514980 0.357E-03 0.6690408144 0.0164698752 65591.7446 + 40 -154.2507677205 0.349E-03 0.6693772275 0.0164940414 66314.7085 + 41 -154.2508184950 0.344E-03 0.6698899234 0.0164991969 68071.3333 + 42 -154.2508454489 0.337E-03 0.6699997316 0.0165067703 69612.7335 + 43 -154.2508523706 0.329E-03 0.6701014027 0.0165084203 70661.3532 + 44 -154.2509185732 0.328E-03 0.6703836024 0.0165213142 71235.8805 + 45 -154.2509263494 0.338E-03 0.6705792971 0.0165175482 73409.3058 + 47 -154.2510303579 0.336E-03 0.6715569375 0.0165263162 74144.1081 + 48 -154.2510150159 0.330E-03 0.6714159601 0.0165231748 75158.6487 + 49 -154.2508901797 0.346E-03 0.6705650677 0.0165037104 77586.1179 + 50 -154.2509810347 0.351E-03 0.6713688787 0.0165135125 78212.5652 + 51 -154.2510621593 0.354E-03 0.6719529518 0.0165251101 78672.1932 + 52 -154.2510574171 0.351E-03 0.6721609255 0.0165193601 80167.8747 + 53 -154.2511096308 0.348E-03 0.6724501795 0.0165279589 80854.7003 + 54 -154.2511334512 0.343E-03 0.6724585297 0.0165339850 81263.2456 + 55 -154.2512068370 0.344E-03 0.6731430893 0.0165417144 82133.4080 + 56 -154.2511406612 0.345E-03 0.6726829704 0.0165295054 82592.3746 + 57 -154.2510889434 0.342E-03 0.6722380166 0.0165253842 82679.7994 + 58 -154.2511702594 0.346E-03 0.6730585978 0.0165340013 84760.2445 + 60 -154.2511720346 0.338E-03 0.6729888757 0.0165376492 85170.9209 + 61 -154.2511636690 0.332E-03 0.6730519403 0.0165335313 86214.5603 + 62 -154.2511208410 0.329E-03 0.6726918893 0.0165275188 86965.4605 + 63 -154.2511301043 0.324E-03 0.6728815230 0.0165278359 87998.8244 + 64 -154.2511804893 0.323E-03 0.6732988594 0.0165343042 88602.9416 + 65 -154.2512015620 0.319E-03 0.6735280646 0.0165358725 90415.0600 + 68 -154.2512149188 0.309E-03 0.6732291560 0.0165435761 92905.9583 + 70 -154.2511063961 0.299E-03 0.6722749433 0.0165328172 92959.0754 + 71 -154.2511014129 0.294E-03 0.6724104815 0.0165268220 93571.7908 + 72 -154.2511485955 0.294E-03 0.6729373238 0.0165309245 93975.9546 + 73 -154.2511152456 0.292E-03 0.6725757646 0.0165274962 94499.9286 + 74 -154.2510911798 0.289E-03 0.6725210130 0.0165203163 96036.2654 + 75 -154.2511120285 0.286E-03 0.6726523059 0.0165224774 96213.6790 + 76 -154.2510675032 0.286E-03 0.6723556266 0.0165150596 97070.0645 + 77 -154.2511280110 0.288E-03 0.6730108749 0.0165223556 99561.2865 + 79 -154.2510428196 0.287E-03 0.6721885117 0.0165137561 ********** + 80 -154.2510535367 0.284E-03 0.6721667601 0.0165165123 ********** + 81 -154.2510556731 0.280E-03 0.6723056443 0.0165141014 ********** + 82 -154.2510504399 0.277E-03 0.6722475094 0.0165128748 ********** + 83 -154.2510666228 0.274E-03 0.6723538568 0.0165142821 ********** + 84 -154.2510168452 0.275E-03 0.6720441606 0.0165064882 ********** + 85 -154.2510303772 0.273E-03 0.6723149408 0.0165066869 ********** + 86 -154.2510387697 0.269E-03 0.6724799362 0.0165054867 ********** + 87 -154.2510610925 0.280E-03 0.6726332862 0.0165089453 ********** + 89 -154.2510754902 0.274E-03 0.6729735423 0.0165052586 ********** + 90 -154.2510862323 0.271E-03 0.6731873301 0.0165047912 ********** + 91 -154.2511028261 0.269E-03 0.6732884931 0.0165084383 ********** + 92 -154.2511529318 0.271E-03 0.6736003299 0.0165180152 ********** + 93 -154.2511417043 0.268E-03 0.6735750524 0.0165147760 ********** + 94 -154.2511102449 0.267E-03 0.6733030965 0.0165116623 ********** + 95 -154.2511296859 0.265E-03 0.6734612915 0.0165157145 ********** + 96 -154.2511673900 0.265E-03 0.6737248207 0.0165224495 ********** + 97 -154.2511645145 0.262E-03 0.6736396660 0.0165246668 ********** + 100 -154.2511561963 0.258E-03 0.6734446527 0.0165244853 ********** + 103 -154.2511194057 0.253E-03 0.6731792491 0.0165176179 ********** + 104 -154.2511080373 0.250E-03 0.6729960734 0.0165170023 ********** + 105 -154.2511020861 0.248E-03 0.6729589167 0.0165163461 ********** + 106 -154.2511161757 0.246E-03 0.6730291748 0.0165183708 ********** + 107 -154.2511265245 0.244E-03 0.6730253066 0.0165217010 ********** + 108 -154.2511100886 0.242E-03 0.6728343937 0.0165213776 ********** + 109 -154.2511066144 0.240E-03 0.6730621119 0.0165179179 ********** + 110 -154.2511502129 0.242E-03 0.6735006022 0.0165238060 ********** + 111 -154.2511697505 0.241E-03 0.6735701085 0.0165308066 ********** + 113 -154.2511999803 0.238E-03 0.6741079747 0.0165310139 ********** + 114 -154.2511367565 0.244E-03 0.6735575033 0.0165230418 ********** + 115 -154.2511544283 0.242E-03 0.6737306485 0.0165253893 ********** + 117 -154.2511870186 0.241E-03 0.6738397015 0.0165321599 ********** + 118 -154.2512138185 0.240E-03 0.6741218970 0.0165353134 ********** + 119 -154.2512107553 0.238E-03 0.6740795319 0.0165351140 ********** + 120 -154.2512219165 0.237E-03 0.6741992179 0.0165362440 ********** + 121 -154.2512273198 0.235E-03 0.6743150672 0.0165366866 ********** + 122 -154.2512061729 0.234E-03 0.6741463300 0.0165332348 ********** + 124 -154.2512323941 0.231E-03 0.6742248369 0.0165389903 ********** + 125 -154.2512221313 0.229E-03 0.6741471010 0.0165371215 ********** + 126 -154.2511948121 0.229E-03 0.6739824981 0.0165321088 ********** + 127 -154.2512061929 0.227E-03 0.6740574474 0.0165342907 ********** + 128 -154.2511993673 0.226E-03 0.6740110782 0.0165328177 ********** + 129 -154.2511955205 0.224E-03 0.6740653706 0.0165301051 ********** + 131 -154.2512109271 0.221E-03 0.6741584617 0.0165332386 ********** + 132 -154.2511899095 0.220E-03 0.6740716947 0.0165290806 ********** + 134 -154.2511257972 0.224E-03 0.6736475090 0.0165184339 ********** + 135 -154.2511467727 0.223E-03 0.6737031220 0.0165238672 ********** + 136 -154.2512102851 0.218E-03 0.6741348232 0.0165338524 ********** + 137 -154.2511814343 0.219E-03 0.6738773385 0.0165302412 ********** + 138 -154.2511997897 0.218E-03 0.6740933298 0.0165319102 ********** + 139 -154.2511998893 0.216E-03 0.6739373408 0.0165354260 ********** + 141 -154.2512090431 0.214E-03 0.6739765010 0.0165384401 ********** + 142 -154.2512322847 0.213E-03 0.6741953000 0.0165416291 ********** + 143 -154.2512255710 0.212E-03 0.6742037633 0.0165394281 ********** + 145 -154.2512351476 0.210E-03 0.6741906416 0.0165413599 ********** + 146 -154.2511995293 0.211E-03 0.6740435441 0.0165339005 ********** + 147 -154.2512144615 0.210E-03 0.6742891928 0.0165339750 ********** + 149 -154.2512236789 0.208E-03 0.6743143307 0.0165365834 ********** + 150 -154.2512069507 0.207E-03 0.6741600963 0.0165345209 ********** + 151 -154.2512035712 0.206E-03 0.6741807518 0.0165345258 ********** + 153 -154.2511527309 0.207E-03 0.6737968521 0.0165268957 ********** + 154 -154.2511379806 0.206E-03 0.6736928074 0.0165235895 ********** + 155 -154.2511480633 0.205E-03 0.6738048837 0.0165245990 ********** + 156 -154.2511364737 0.204E-03 0.6736229457 0.0165250847 ********** + 157 -154.2511287965 0.203E-03 0.6735810694 0.0165237177 ********** + 159 -154.2511234134 0.201E-03 0.6734035308 0.0165258691 ********** + 160 -154.2511084952 0.200E-03 0.6733155565 0.0165226570 ********** + 163 -154.2510978431 0.197E-03 0.6731753499 0.0165223358 ********** + 164 -154.2511208759 0.197E-03 0.6733844480 0.0165260391 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.085772 0.9210037 + # Total weight 1.085772 2.049077 + +.. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603418.096440 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14324411 + +.. >>>>> [ RES MEM : 61.798389 GB ] [ VIRT MEM : 66.037449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603418.126480 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14324411 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9114152 1.097195 + # Total weight 0.9114152 2.441072 + +Summary at N_det = 14614218 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27272558 -154.15262053 +# Excit. (au) 0.00000000 0.12010505 +# Excit. (eV) 0.00000000 3.26822603 +# PT2 -0.09453714 0.00018731 -0.09850035 0.00019684 +# rPT2 -0.09308326 0.00018443 -0.09689899 0.00019364 +# +# E+PT2 -154.36726272 0.00018731 -154.25112088 0.00019684 +# E+rPT2 -154.36580883 0.00018443 -154.24951952 0.00019364 +# Excit. (au) 0.00000000 0.00026490 0.11614184 0.00027172 +# Excit. (eV) 0.00000000 0.00720820 3.16038171 0.00739385 +# ============ ============================= ============================= + + N_det = 14614218 + N_states = 2 + N_sop = 1070329 + + * State 1 + < S^2 > = 9.269209096371341E-012 + E = -154.272725575170 + Variance = 0.651399796044668 + PT norm = 0.124976785925203 + PT2 = -9.453714205918735E-002 + rPT2 = -9.308325633914503E-002 + E+PT2 = -154.367262717229 +/- 1.873101326603510E-004 + E+rPT2 = -154.365808831509 +/- 1.844294920871082E-004 + + * State 2 + < S^2 > = 2.309372431117558E-009 + E = -154.152620529852 + Variance = 0.673384448048934 + PT norm = 0.128553642776313 + PT2 = -9.850034606994847E-002 + rPT2 = -9.689898958216733E-002 + E+PT2 = -154.251120875922 +/- 1.968400797068192E-004 + E+rPT2 = -154.249519519434 +/- 1.936399778668721E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120105045318553 3.26822602678542 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.116141841307792 3.16038171047818 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.116289312075537 3.16439459603229 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.904221353175 + Vee = 148.750258025924 + Vecp = 0.000000000000000E+000 + T = 154.042666115465 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.891791973318 + Vee = 148.011364521670 + Vecp = 0.000000000000000E+000 + T = 153.889235285181 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0993 -154.40611378 + -0.1255 -154.38558425 + -0.1792 -154.38197223 + -0.2334 -154.38221816 + -0.2939 -154.38180660 + -0.3585 -154.38253412 + -0.4213 -154.38350219 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1034 -154.33548184 0.07063194 1.92199374 + -0.1213 -154.30852183 0.07706242 2.09697596 + -0.1709 -154.27744689 0.10452534 2.84428048 + -0.2414 -154.26935499 0.11286317 3.07116444 + -0.3136 -154.26621415 0.11559245 3.14543197 + -0.3734 -154.26458268 0.11795144 3.20962338 + -0.4209 -154.26427990 0.11922228 3.24420482 + =========== =================== =================== =================== + +Wall time: 167:41:21 + diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.natorb.out new file mode 100644 index 0000000..ad00db3 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.natorb.out @@ -0,0 +1,462 @@ +Date: 16/02/2021 08:33:53 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.188:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051745 s ] [ CPU TIME: 0.032032 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064682 s ] [ CPU TIME: 0.032469 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075694 s ] [ CPU TIME: 0.033432 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087729 s ] [ CPU TIME: 0.034452 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257287 s ] [ CPU TIME: 8.480551 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277851 s ] [ CPU TIME: 9.915544 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 14614218 +* Dimension of the psi arrays 14614218 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1342550 +* Number of unique alpha determinants 1342550 + Read psi_coef 14614218 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.382050 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.683953 s ] [ CPU TIME: 22422.461356 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 129 130 131 132 + 133 134 135 136 137 138 + 139 140 141 142 143 144 + 145 146 147 148 149 150 + 151 152 153 154 155 156 + 157 158 159 160 161 162 + 163 164 165 166 167 168 + 169 170 171 172 173 174 + 175 176 177 178 179 180 + 181 182 183 184 185 186 + 187 188 189 190 191 192 + 193 194 195 196 197 198 + 199 200 201 202 203 204 + 205 206 207 208 209 210 + 211 212 213 214 215 216 + 217 218 219 220 221 222 + 223 224 225 226 227 228 + 229 230 231 232 233 234 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + 265 266 267 268 269 270 + 271 272 273 274 275 276 + +.. >>>>> [ RES MEM : 7.382225 GB ] [ VIRT MEM : 12.363697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.706480 s ] [ CPU TIME: 22424.058842 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9839985479 9.9839985479 + 6 1.9802779898 11.9642765377 + 7 1.9786974728 13.9429740105 + 8 1.9762237169 15.9191977275 + 9 1.9746843427 17.8938820702 + 10 1.9705105347 19.8643926049 + 11 1.9636997342 21.8280923392 + 12 1.9632131141 23.7913054533 + 13 1.9544484026 25.7457538559 + 14 1.4648112576 27.2105651135 + 15 0.5119945476 27.7225596611 + 16 0.0289352970 27.7514949582 + 17 0.0236390333 27.7751339914 + 18 0.0187086976 27.7938426890 + 19 0.0155472037 27.8093898927 + 20 0.0138765590 27.8232664517 + 21 0.0138075736 27.8370740253 + 22 0.0118474245 27.8489214498 + 23 0.0112950805 27.8602165303 + 24 0.0094078067 27.8696243370 + 25 0.0086606381 27.8782849751 + 26 0.0076581309 27.8859431060 + 27 0.0075712574 27.8935143634 + 28 0.0068114337 27.9003257972 + 29 0.0067271588 27.9070529559 + 30 0.0065825484 27.9136355043 + 31 0.0064337563 27.9200692606 + 32 0.0055271896 27.9255964502 + 33 0.0046387357 27.9302351859 + 34 0.0042025184 27.9344377043 + 35 0.0040656549 27.9385033591 + 36 0.0036460484 27.9421494075 + 37 0.0032197734 27.9453691809 + 38 0.0028889174 27.9482580983 + 39 0.0027151711 27.9509732694 + 40 0.0026098841 27.9535831535 + 41 0.0025165699 27.9560997234 + 42 0.0022028786 27.9583026020 + 43 0.0021315503 27.9604341524 + 44 0.0019329302 27.9623670826 + 45 0.0018555581 27.9642226407 + 46 0.0016305880 27.9658532287 + 47 0.0016231330 27.9674763617 + 48 0.0015145476 27.9689909094 + 49 0.0013590061 27.9703499154 + 50 0.0012716866 27.9716216020 + 51 0.0012234009 27.9728450029 + 52 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0.0000093734 27.9997414425 + 235 0.0000092630 27.9997507055 + 236 0.0000090935 27.9997597990 + 237 0.0000089853 27.9997687843 + 238 0.0000087370 27.9997775213 + 239 0.0000086557 27.9997861770 + 240 0.0000086553 27.9997948323 + 241 0.0000085763 27.9998034085 + 242 0.0000083359 27.9998117444 + 243 0.0000082808 27.9998200252 + 244 0.0000080784 27.9998281036 + 245 0.0000078944 27.9998359980 + 246 0.0000075514 27.9998435494 + 247 0.0000074733 27.9998510227 + 248 0.0000074609 27.9998584835 + 249 0.0000072792 27.9998657627 + 250 0.0000071649 27.9998729276 + 251 0.0000070656 27.9998799932 + 252 0.0000069844 27.9998869776 + 253 0.0000066034 27.9998935810 + 254 0.0000065363 27.9999001173 + 255 0.0000062644 27.9999063817 + 256 0.0000062091 27.9999125908 + 257 0.0000061765 27.9999187673 + 258 0.0000060727 27.9999248401 + 259 0.0000057931 27.9999306332 + 260 0.0000056795 27.9999363127 + 261 0.0000056224 27.9999419350 + 262 0.0000052299 27.9999471650 + 263 0.0000051546 27.9999523196 + 264 0.0000051017 27.9999574213 + 265 0.0000048381 27.9999622594 + 266 0.0000046739 27.9999669332 + 267 0.0000046227 27.9999715559 + 268 0.0000044032 27.9999759591 + 269 0.0000043315 27.9999802906 + 270 0.0000037510 27.9999840415 + 271 0.0000035100 27.9999875515 + 272 0.0000034718 27.9999910233 + 273 0.0000029424 27.9999939657 + 274 0.0000022815 27.9999962472 + 275 0.0000019256 27.9999981728 + 276 0.0000018272 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.763352 s ] [ CPU TIME: 22428.057159 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.393379 GB ] [ VIRT MEM : 12.477707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.764473 s ] [ CPU TIME: 22428.136387 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:10:35 + diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.nofci.out new file mode 100644 index 0000000..fa67d6a --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.nofci.out @@ -0,0 +1,3125 @@ +Date: 16/02/2021 08:55:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.188:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.139583 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002745 s ] [ CPU TIME: 0.247450 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032172 s ] [ CPU TIME: 1.980120 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089531 s ] [ CPU TIME: 5.372621 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121916 s ] [ CPU TIME: 7.367621 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124941 s ] [ CPU TIME: 7.553057 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132317 s ] [ CPU TIME: 7.885771 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034706 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139554 s ] [ CPU TIME: 8.204842 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162323 s ] [ CPU TIME: 9.738465 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163297 s ] [ CPU TIME: 9.805070 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036449 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339182 s ] [ CPU TIME: 19.984844 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036610 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.342392 s ] [ CPU TIME: 20.197963 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364115 s ] [ CPU TIME: 21.650697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.366392 s ] [ CPU TIME: 21.805526 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8014.86365900000 s + wall time : 127.750916004181 s ( x 62.7382089278929 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645149 GB ] [ VIRT MEM : 13.285313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.118712 s ] [ CPU TIME: 8028.856012 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 17.50000 % in 154.991734981537 s 13914.7848548889 MB + 38.43750 % in 264.921823978424 s 13933.8304176331 MB + 68.43750 % in 360.273811817169 s 13933.6655845642 MB + 92.50000 % in 439.936262845993 s 13932.8557815552 MB + Molecular integrals provided: + Size of MO map 13932.6119270325 MB + Number of MO integrals: 730289175 + cpu time : 30612.0856750000 s + wall time : 462.396787881851 s ( x 66.2030673163366 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.321138 s ] [ CPU TIME: 38637.383202 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.322723 s ] [ CPU TIME: 38637.486276 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.388859 s ] [ CPU TIME: 38641.166945 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.389542 s ] [ CPU TIME: 38641.215347 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 24.479923 GB ] [ VIRT MEM : 31.220619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.536922 s ] [ CPU TIME: 38647.595212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.582965 s ] [ CPU TIME: 38650.769212 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.583585 s ] [ CPU TIME: 38650.812086 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.585650 s ] [ CPU TIME: 38650.954211 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.587910 s ] [ CPU TIME: 38651.109674 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.588544 s ] [ CPU TIME: 38651.153270 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.589979 s ] [ CPU TIME: 38651.251612 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.590652 s ] [ CPU TIME: 38651.297862 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.611688 s ] [ CPU TIME: 38652.748308 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.613388 s ] [ CPU TIME: 38652.865168 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.677838 s ] [ CPU TIME: 38655.340139 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.678520 s ] [ CPU TIME: 38655.388905 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.690838 s ] [ CPU TIME: 38656.260237 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.702632 s ] [ CPU TIME: 38657.084329 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.966675 s ] [ CPU TIME: 41438.522678 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.967301 s ] [ CPU TIME: 41438.568094 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.967929 s ] [ CPU TIME: 41438.613397 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.968815 s ] [ CPU TIME: 41438.676021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.969102 s ] [ CPU TIME: 41438.696221 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.969762 s ] [ CPU TIME: 41438.743989 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.979711 s ] [ CPU TIME: 41439.455901 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.980355 s ] [ CPU TIME: 41439.502015 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.982103 s ] [ CPU TIME: 41439.617980 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.988459 s ] [ CPU TIME: 41440.068999 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.989801 s ] [ CPU TIME: 41440.164459 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.990601 s ] [ CPU TIME: 41440.221515 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.991582 s ] [ CPU TIME: 41440.291565 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.992228 s ] [ CPU TIME: 41440.337691 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.673813 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 629.992508 s ] [ CPU TIME: 41440.358246 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.277E-10 + 2 -153.6973806645 0.000000 0.479E-14 -153.6000560517 0.000000 0.182E-09 + 3 -153.6973806645 0.000000 0.874E-14 -153.6000560517 0.000000 0.277E-09 + 4 -153.6973806645 0.000000 0.199E-14 -153.6000560517 0.000000 0.215E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.876496 s ] [ CPU TIME: 41575.568956 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.877697 s ] [ CPU TIME: 41575.655070 s ] <<<<< .. + +* Energy of state 1 -153.6973806645143 +* S^2 of state 1 0.2539872456436302E-13 +* Energy of state 2 -153.6000560516899 +* S^2 of state 2 0.1935187946247254E-09 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.283136 s ] [ CPU TIME: 41594.562755 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.054139 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.284072 s ] [ CPU TIME: 41594.628258 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.288018 s ] [ CPU TIME: 41594.904736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.288422 s ] [ CPU TIME: 41594.933031 s ] <<<<< .. + +* Number of generators 1535 + +.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.288704 s ] [ CPU TIME: 41594.953169 s ] <<<<< .. + +* Number of selectors 1535 +* Number of comb teeth 2 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6973806645143 +* PT2 Energy denominator -153.6000560516899 + +.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.315553 s ] [ CPU TIME: 41596.827269 s ] <<<<< .. + +* Number of generators 756 + +.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.315834 s ] [ CPU TIME: 41596.847595 s ] <<<<< .. + +* Number of selectors 756 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 756 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079389621317387 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.724174 GB ] [ VIRT MEM : 33.580727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.380494 s ] [ CPU TIME: 41600.810450 s ] <<<<< .. + + 3 -154.3634689088 0.260 2.0875331483 0.3259991413 735.7958 + 755 -154.5873872593 0.00 2.4404707451 0.4699841442 735.8120 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.176506 s ] [ CPU TIME: 94420.762887 s ] <<<<< .. + +* Number of generators 785 + +.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.176792 s ] [ CPU TIME: 94420.784130 s ] <<<<< .. + +* Number of selectors 785 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 785 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079403957352042 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2700809522 0.240 2.1359252415 0.2913353910 108.9118 + 4 -154.3330807447 0.175 2.2263393858 0.3315708178 120.6458 + 377 -154.4670144115 0.413E-02 2.4248550310 0.4066279793 122.9439 + 383 -154.4669249361 0.407E-02 2.4245440967 0.4065483554 125.3448 + 385 -154.4672114566 0.405E-02 2.4249235135 0.4067859073 126.5688 + 404 -154.4679866497 0.390E-02 2.4255908666 0.4074184600 128.8938 + 427 -154.4683750674 0.375E-02 2.4265227070 0.4076518410 130.1089 + 431 -154.4684504469 0.373E-02 2.4265378164 0.4077128751 131.5608 + 444 -154.4685833860 0.364E-02 2.4264286656 0.4078179454 132.7667 + 449 -154.4687730342 0.360E-02 2.4266024774 0.4079740711 133.8968 + 453 -154.4688412388 0.358E-02 2.4266161486 0.4080292958 135.2839 + 455 -154.4688748914 0.356E-02 2.4266228941 0.4080565440 140.1460 + 487 -154.4696344402 0.337E-02 2.4280452830 0.4084868284 141.6550 + 499 -154.4701648708 0.331E-02 2.4286043809 0.4089298996 143.1408 + 520 -154.4697680596 0.321E-02 2.4287933344 0.4084570663 144.4528 + 525 -154.4697453221 0.319E-02 2.4286549649 0.4084395561 147.4952 + 529 -154.4694517037 0.317E-02 2.4281261537 0.4081956233 149.1511 + 555 -154.4696651463 0.312E-02 2.4287074339 0.4084264857 150.9986 + 567 -154.4701313128 0.307E-02 2.4291854657 0.4088176968 152.2608 + 587 -154.4699416037 0.298E-02 2.4293007454 0.4085040241 153.4825 + 595 -154.4700297462 0.295E-02 2.4292852832 0.4085809887 154.6729 + 597 -154.4698987062 0.294E-02 2.4290488825 0.4084724408 156.6257 + 601 -154.4699426230 0.293E-02 2.4290429049 0.4085107491 157.8391 + 621 -154.4703005256 0.285E-02 2.4292377826 0.4088174286 159.4669 + 641 -154.4702094211 0.278E-02 2.4287705985 0.4087488192 160.8737 + 663 -154.4705555706 0.271E-02 2.4289594755 0.4090454187 163.3749 + 671 -154.4706264098 0.268E-02 2.4289498335 0.4091072112 164.8218 + 687 -154.4706778227 0.264E-02 2.4293032205 0.4090752207 167.5877 + 721 -154.4706993587 0.254E-02 2.4288636805 0.4091071321 168.9774 + 737 -154.4708724739 0.250E-02 2.4295333453 0.4091314115 169.9983 + 740 -154.4709568754 0.249E-02 2.4296215660 0.4092034917 171.3240 + 759 -154.4707887601 0.245E-02 2.4301902212 0.4089238379 173.3186 + 770 -154.4706927135 0.243E-02 2.4298905752 0.4088513733 174.3789 + 784 -154.4703796237 0.00 2.4295348528 0.4084024473 174.6763 +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.054139 + +.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.894399 s ] [ CPU TIME: 106941.454803 s ] <<<<< .. + +* Number of generators 1535 + +.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.894689 s ] [ CPU TIME: 106941.476403 s ] <<<<< .. + +* Number of selectors 1535 +* Number of comb teeth 2 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9599615 1.041708 + # Total weight 0.9599615 2.139814 +* Correlation ratio 0.7652465884766074E-03 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69738066 -153.60005605 +# Excit. (au) 0.00000000 0.09732461 +# Excit. (eV) 0.00000000 2.64833864 +# PT2 -0.89000659 0.00000000 -0.87032357 0.00000000 +# rPT2 -0.60545319 0.00000000 -0.61795091 0.00000000 +# +# E+PT2 -154.58738726 0.00000000 -154.47037962 0.00000000 +# E+rPT2 -154.30283386 0.00000000 -154.21800696 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.11700764 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.18394118 0.00000000 +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 2.539872456436302E-014 + E = -153.697380664514 + Variance = 2.44047074506841 + PT norm = 0.685553895935130 + PT2 = -0.890006594790337 + rPT2 = -0.605453193684225 + E+PT2 = -154.587387259305 +/- 0.000000000000000E+000 + E+rPT2 = -154.302833858199 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.935187946247254E-010 + E = -153.600056051690 + Variance = 2.42953485283336 + PT norm = 0.639063727089048 + PT2 = -0.870323572027708 + rPT2 = -0.617950908639750 + E+PT2 = -154.470379623718 +/- 0.000000000000000E+000 + E+rPT2 = -154.218006960330 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.732461282442273E-002 2.64833864252710 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.117007635587052 3.18394118202089 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 8.482689786887931E-002 2.30825836376180 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.913039 s ] [ CPU TIME: 106942.772552 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.059967060814 + Vee = 149.194317948059 + Vecp = 0.000000000000000E+000 + T = 153.329696811626 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.958435392826 + Vee = 148.982329608122 + Vecp = 0.000000000000000E+000 + T = 153.537478096398 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.987108 s ] [ CPU TIME: 106947.943044 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.990222 s ] [ CPU TIME: 106948.151530 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.992941 s ] [ CPU TIME: 106948.334920 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1543.008829 s ] [ CPU TIME: 106949.402047 s ] <<<<< .. + +* Number of unique alpha determinants 4009 +* Number of unique beta determinants 4009 + +.. >>>>> [ RES MEM : 26.961300 GB ] [ VIRT MEM : 33.778728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1543.529152 s ] [ CPU TIME: 106986.185473 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12658 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3520826250314713E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6973844385 0.000002 0.312E+00 -153.6000906023 0.000024 0.242E+00 + 2 -153.9633718479 0.000273 0.118E-01 -153.8530723032 0.000072 0.108E-01 + 3 -153.9770337786 0.000040 0.432E-03 -153.8646241822 0.000010 0.526E-03 + 4 -153.9778020861 0.000003 0.416E-04 -153.8653509540 0.000018 0.798E-04 + 5 -153.9778797166 0.000000 0.134E-04 -153.8654930416 0.000012 0.296E-04 + 6 -153.9779060620 0.000000 0.502E-05 -153.8655385276 0.000008 0.157E-04 + 7 -153.9779179476 0.000000 0.172E-05 -153.8655631688 0.000002 0.327E-05 + 8 -153.9779217164 0.000000 0.829E-06 -153.8655685856 0.000000 0.108E-05 + 9 -153.9779237898 0.000000 0.295E-06 -153.8655705047 0.000000 0.322E-06 + 10 -153.9779244661 0.000000 0.113E-06 -153.8655712170 0.000000 0.154E-06 + 11 -153.9779246792 0.000000 0.359E-07 -153.8655715215 0.000000 0.450E-07 + 12 -153.9779247466 0.000000 0.125E-07 -153.8655716185 0.000000 0.170E-07 + 13 -153.9779247754 0.000000 0.360E-08 -153.8655716533 0.000000 0.601E-08 + 14 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08 + 1 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08 + 2 -153.9779247841 0.000000 0.318E-09 -153.8655716679 0.000000 0.644E-09 + 3 -153.9779247849 0.000000 0.144E-09 -153.8655716694 0.000000 0.308E-09 + 4 -153.9779247852 0.000000 0.514E-10 -153.8655716701 0.000000 0.119E-09 + 5 -153.9779247853 0.000000 0.179E-10 -153.8655716704 0.000000 0.480E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.979149 GB ] [ VIRT MEM : 33.790974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1552.751139 s ] [ CPU TIME: 107647.488832 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.970810 GB ] [ VIRT MEM : 33.782475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1552.752737 s ] [ CPU TIME: 107647.605594 s ] <<<<< .. + +* Energy of state 1 -153.9779247853131 +* S^2 of state 1 0.7850377012891560E-11 +* Energy of state 2 -153.8655716703609 +* S^2 of state 2 0.9676326052081798E-11 +* Saved determinants 12658 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9599615 1.041708 + # Total weight 0.9599615 2.068519 + +.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1553.417022 s ] [ CPU TIME: 107673.242378 s ] <<<<< .. + +* Number of generators 8891 + +.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1553.417352 s ] [ CPU TIME: 107673.265881 s ] <<<<< .. + +* Number of selectors 8891 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9779247853131 +* PT2 Energy denominator -153.8655716703609 + +.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1553.435531 s ] [ CPU TIME: 107674.534770 s ] <<<<< .. + +* Number of generators 2681 + +.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1553.435818 s ] [ CPU TIME: 107674.555768 s ] <<<<< .. + +* Number of selectors 2681 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* Number of tasks 2681 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3865416603907943 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4160803382 0.302E-03 1.7770979739 0.1238262320 888.0725 + 1147 -154.4164351201 0.00 1.7791499998 0.1238871336 888.1024 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2441.590657 s ] [ CPU TIME: 171378.880992 s ] <<<<< .. + +* Number of generators 6214 + +.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2441.590954 s ] [ CPU TIME: 171378.902861 s ] <<<<< .. + +* Number of selectors 6214 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 6214 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3867167002707720 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3039061495 0.837E-03 1.7653634406 0.1257838124 254.9443 + 18 -154.3032581150 0.203E-03 1.7620014492 0.1256444772 277.2882 +========== ================= =========== =============== =============== ================= + n_d = 17901 + Using pt2-matching weight in selection + # PT2 weight 0.9599615 1.041708 + # Total weight 0.9599615 2.068519 + +.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2718.940606 s ] [ CPU TIME: 191262.306260 s ] <<<<< .. + +* Number of generators 8891 + +.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2718.940905 s ] [ CPU TIME: 191262.328473 s ] <<<<< .. + +* Number of selectors 8891 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9667453 1.034399 + # Total weight 0.9667453 2.054004 +* Correlation ratio 0.4186767973309745 + +Summary at N_det = 12658 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.97792479 -153.86557167 +# Excit. (au) 0.00000000 0.11235311 +# Excit. (eV) 0.00000000 3.05728517 +# PT2 -0.43851033 0.00000000 -0.43765141 0.00019516 +# rPT2 -0.39017293 0.00000000 -0.38880156 0.00017338 +# +# E+PT2 -154.41643512 0.00000000 -154.30322308 0.00019516 +# E+rPT2 -154.36809771 0.00000000 -154.25437323 0.00017338 +# Excit. (au) 0.00000000 0.00000000 0.11321204 0.00019516 +# Excit. (eV) 0.00000000 0.00000000 3.08065762 0.00531064 +# ============ ============================= ============================= + + N_det = 12658 + N_states = 2 + N_sop = 3696 + + * State 1 + < S^2 > = 7.850377012891560E-012 + E = -153.977924785313 + Variance = 1.77914999977654 + PT norm = 0.351976041273133 + PT2 = -0.438510334753355 + rPT2 = -0.390172928963879 + E+PT2 = -154.416435120066 +/- 0.000000000000000E+000 + E+rPT2 = -154.368097714277 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 9.676326052081798E-012 + E = -153.865571670361 + Variance = 1.76172769795788 + PT norm = 0.354460325282783 + PT2 = -0.437651413696000 + rPT2 = -0.388801560518010 + E+PT2 = -154.303223084057 +/- 1.951623440163876E-004 + E+rPT2 = -154.254373230879 +/- 1.733786788602295E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112353114952271 3.05728517485271 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113212036009625 3.08065761642795 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113724483398158 3.09460202557513 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.081457360498 + Vee = 149.323784823616 + Vecp = 0.000000000000000E+000 + T = 153.941176114953 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.051706729064 + Vee = 148.586669001266 + Vecp = 0.000000000000000E+000 + T = 153.760894420822 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6055 -154.48638162 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6180 -154.31607649 0.17030512 4.63424022 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7054 +* Number of unique beta determinants 7054 + +.. >>>>> [ RES MEM : 27.361919 GB ] [ VIRT MEM : 34.082092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2720.016464 s ] [ CPU TIME: 191331.119161 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30573 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7286299392580986E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9779295395 0.000003 0.418E-01 -153.8655815717 0.000007 0.445E-01 + 2 -154.0805028015 0.000008 0.308E-02 -153.9703623081 0.000012 0.390E-02 + 3 -154.0827891010 0.000002 0.269E-03 -153.9728381176 0.000003 0.358E-03 + 4 -154.0830573278 0.000000 0.909E-05 -153.9731621666 0.000000 0.981E-05 + 5 -154.0830737120 0.000000 0.981E-06 -153.9731811962 0.000000 0.129E-05 + 6 -154.0830753668 0.000000 0.301E-06 -153.9731836246 0.000000 0.466E-06 + 7 -154.0830760207 0.000000 0.850E-07 -153.9731845950 0.000000 0.191E-06 + 8 -154.0830762453 0.000000 0.277E-07 -153.9731850413 0.000000 0.544E-07 + 9 -154.0830763052 0.000000 0.969E-08 -153.9731851338 0.000000 0.169E-07 + 10 -154.0830763304 0.000000 0.236E-08 -153.9731851664 0.000000 0.461E-08 + 11 -154.0830763364 0.000000 0.105E-08 -153.9731851752 0.000000 0.185E-08 + 12 -154.0830763386 0.000000 0.294E-09 -153.9731851791 0.000000 0.526E-09 + 13 -154.0830763393 0.000000 0.106E-09 -153.9731851802 0.000000 0.184E-09 + 14 -154.0830763395 0.000000 0.306E-10 -153.9731851806 0.000000 0.518E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.419662 GB ] [ VIRT MEM : 34.116482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2734.127797 s ] [ CPU TIME: 192235.891436 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.399277 GB ] [ VIRT MEM : 34.095966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2734.130758 s ] [ CPU TIME: 192236.098877 s ] <<<<< .. + +* Energy of state 1 -154.0830763395293 +* S^2 of state 1 0.2807357124168896E-11 +* Energy of state 2 -153.9731851806240 +* S^2 of state 2 0.5869377762387180E-11 +* Saved determinants 30573 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9667453 1.034399 + # Total weight 0.9667453 2.056814 + +.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2736.207746 s ] [ CPU TIME: 192300.910441 s ] <<<<< .. + +* Number of generators 26580 + +.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2736.208112 s ] [ CPU TIME: 192300.936048 s ] <<<<< .. + +* Number of selectors 26580 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0830763395293 +* PT2 Energy denominator -153.9731851806240 + +.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2736.249580 s ] [ CPU TIME: 192303.873121 s ] <<<<< .. + +* Number of generators 7133 + +.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2736.250110 s ] [ CPU TIME: 192303.910974 s ] <<<<< .. + +* Number of selectors 7133 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* Number of tasks 7133 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8179236833378672 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4005451320 0.312E-03 1.4691480738 0.0763940619 1339.5267 + 2150 -154.4011400922 0.773E-06 1.4721112267 0.0765111541 1341.7862 + 2173 -154.4011401434 0.781E-06 1.4721112454 0.0765111717 1343.6073 + 2183 -154.4011400962 0.779E-06 1.4721109915 0.0765111632 1344.8674 + 2217 -154.4011391392 0.00 1.4721000596 0.0765110793 1344.8687 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4081.315626 s ] [ CPU TIME: 288697.906832 s ] <<<<< .. + +* Number of generators 19487 + +.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4081.315958 s ] [ CPU TIME: 288697.931469 s ] <<<<< .. + +* Number of selectors 19487 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19864 +* Number of fragmented tasks 377 +* Number of threads for PT2 72 +* Memory (Gb) 0.8185729551687837 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2869498911 0.164E-03 1.4482069963 0.0756947500 304.0862 + 8 -154.2874612141 0.311E-03 1.4512307080 0.0757610797 308.9629 + 9 -154.2874694992 0.290E-03 1.4513488286 0.0757650903 355.2281 +========== ================= =========== =============== =============== ================= + n_d = 43236 + Using pt2-matching weight in selection + # PT2 weight 0.9667453 1.034399 + # Total weight 0.9667453 2.056814 + +.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4436.676546 s ] [ CPU TIME: 314196.677065 s ] <<<<< .. + +* Number of generators 26580 + +.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4436.676894 s ] [ CPU TIME: 314196.702744 s ] <<<<< .. + +* Number of selectors 26580 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.9881327 1.012010 + # Total weight 0.9881327 2.012296 +* Correlation ratio 0.5665347020465401 + +Summary at N_det = 30573 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08307634 -153.97318518 +# Excit. (au) 0.00000000 0.10989116 +# Excit. (eV) 0.00000000 2.99029191 +# PT2 -0.31806280 0.00000000 -0.31439161 0.00027883 +# rPT2 -0.29545706 0.00000000 -0.29224208 0.00025918 +# +# E+PT2 -154.40113914 0.00000000 -154.28757679 0.00027883 +# E+rPT2 -154.37853340 0.00000000 -154.26542726 0.00025918 +# Excit. (au) 0.00000000 0.00000000 0.11356235 0.00027883 +# Excit. (eV) 0.00000000 0.00000000 3.09019003 0.00758722 +# ============ ============================= ============================= + + N_det = 30573 + N_states = 2 + N_sop = 5786 + + * State 1 + < S^2 > = 2.807357124168896E-012 + E = -154.083076339529 + Variance = 1.47210005961113 + PT norm = 0.276606361590706 + PT2 = -0.318062799701023 + rPT2 = -0.295457061079188 + E+PT2 = -154.401139139230 +/- 0.000000000000000E+000 + E+rPT2 = -154.378533400609 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 5.869377762387180E-012 + E = -153.973185180624 + Variance = 1.45185928418302 + PT norm = 0.275303009903892 + PT2 = -0.314391612869694 + rPT2 = -0.292242075355022 + E+PT2 = -154.287576793494 +/- 2.788250416456701E-004 + E+rPT2 = -154.265427255979 +/- 2.591812424247271E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.109891158905327 2.99029191234587 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113562345736656 3.09019003335749 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113106144629484 3.07777616408203 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.159974665194 + Vee = 149.200744733870 + Vecp = 0.000000000000000E+000 + T = 154.037581955179 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.172300825819 + Vee = 148.497201460720 + Vecp = 0.000000000000000E+000 + T = 153.863342547859 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3902 -154.41108652 + -0.6055 -154.45926349 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3888 -154.29888281 0.11220371 3.05321969 + -0.6180 -154.31000360 0.14925989 4.06157005 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13441 +* Number of unique beta determinants 13441 + +.. >>>>> [ RES MEM : 27.972382 GB ] [ VIRT MEM : 34.467388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4439.675782 s ] [ CPU TIME: 314338.417055 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73826 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1593722179532051 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0830769678 0.000000 0.245E-01 -153.9731861825 0.000001 0.239E-01 + 2 -154.1604248069 0.000003 0.165E-02 -154.0476914535 0.000003 0.145E-02 + 3 -154.1619937482 0.000001 0.219E-03 -154.0491057574 0.000001 0.257E-03 + 4 -154.1622283439 0.000000 0.751E-05 -154.0493227207 0.000000 0.593E-05 + 5 -154.1622431755 0.000000 0.765E-06 -154.0493361041 0.000000 0.542E-06 + 6 -154.1622445949 0.000000 0.210E-06 -154.0493373205 0.000000 0.107E-06 + 7 -154.1622450624 0.000000 0.562E-07 -154.0493375682 0.000000 0.424E-07 + 8 -154.1622452290 0.000000 0.157E-07 -154.0493376622 0.000000 0.129E-07 + 9 -154.1622452680 0.000000 0.527E-08 -154.0493376951 0.000000 0.432E-08 + 10 -154.1622452802 0.000000 0.129E-08 -154.0493377045 0.000000 0.147E-08 + 11 -154.1622452835 0.000000 0.477E-09 -154.0493377082 0.000000 0.405E-09 + 12 -154.1622452845 0.000000 0.159E-09 -154.0493377092 0.000000 0.140E-09 + 13 -154.1622452849 0.000000 0.432E-10 -154.0493377095 0.000000 0.429E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.069550 GB ] [ VIRT MEM : 34.568302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4471.520291 s ] [ CPU TIME: 315787.553951 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.023533 GB ] [ VIRT MEM : 34.518490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4471.526783 s ] [ CPU TIME: 315788.008016 s ] <<<<< .. + +* Energy of state 1 -154.1622452849326 +* S^2 of state 1 0.4559377766564157E-11 +* Energy of state 2 -154.0493377094727 +* S^2 of state 2 0.3996286004850198E-11 +* Saved determinants 73826 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9881327 1.012010 + # Total weight 0.9881327 2.016026 + +.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4474.019595 s ] [ CPU TIME: 315859.508196 s ] <<<<< .. + +* Number of generators 69366 + +.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4474.020041 s ] [ CPU TIME: 315859.541044 s ] <<<<< .. + +* Number of selectors 69366 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.1622452849326 +* PT2 Energy denominator -154.0493377094727 + +.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4474.095976 s ] [ CPU TIME: 315864.992483 s ] <<<<< .. + +* Number of generators 18092 + +.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4474.096288 s ] [ CPU TIME: 315865.015594 s ] <<<<< .. + +* Number of selectors 18092 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 18413 +* Number of fragmented tasks 321 +* Number of threads for PT2 72 +* Memory (Gb) 1.859476316124201 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3952124750 0.412E-03 1.1975621911 0.0496449655 1037.4637 + 69 -154.3951259176 0.928E-04 1.1965386570 0.0496487959 1047.7187 + 71 -154.3951004041 0.869E-04 1.1962726096 0.0496481102 1053.7620 + 72 -154.3951069192 0.859E-04 1.1963080597 0.0496494661 1056.0561 + 73 -154.3951181539 0.841E-04 1.1963669007 0.0496517433 1058.4949 + 74 -154.3951267049 0.834E-04 1.1964252268 0.0496530047 1087.8301 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5562.263373 s ] [ CPU TIME: 393919.261120 s ] <<<<< .. + +* Number of generators 51410 + +.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5562.263800 s ] [ CPU TIME: 393919.292132 s ] <<<<< .. + +* Number of selectors 51410 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 58695 +* Number of fragmented tasks 5493 +* Number of threads for PT2 72 +* Memory (Gb) 1.861277009174228 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2817249160 0.648E-03 1.1879996173 0.0497806093 293.6736 + 4 -154.2823354981 0.782E-03 1.1911080033 0.0498895593 342.8287 + 5 -154.2816797356 0.946E-03 1.1868776862 0.0497952594 389.3027 + 6 -154.2815949990 0.721E-03 1.1876994779 0.0497301129 449.2846 + 8 -154.2813009620 0.569E-03 1.1859834185 0.0496709033 463.7807 + 9 -154.2813813722 0.479E-03 1.1869052815 0.0496678508 505.7176 + 10 -154.2813090903 0.433E-03 1.1866189551 0.0496507515 530.0726 + 12 -154.2813839067 0.365E-03 1.1860107675 0.0496961928 594.4332 + 13 -154.2814287141 0.351E-03 1.1860989437 0.0497081210 604.4564 +========== ================= =========== =============== =============== ================= + n_d = 104405 + Using pt2-matching weight in selection + # PT2 weight 0.9881327 1.012010 + # Total weight 0.9881327 2.016026 + +.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6167.320875 s ] [ CPU TIME: 437328.674034 s ] <<<<< .. + +* Number of generators 69366 + +.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6167.321313 s ] [ CPU TIME: 437328.706486 s ] <<<<< .. + +* Number of selectors 69366 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.036478 0.9648058 + # Total weight 1.036478 1.921990 +* Correlation ratio 0.6771430951290237 + +Summary at N_det = 73826 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16224528 -154.04933771 +# Excit. (au) 0.00000000 0.11290758 +# Excit. (eV) 0.00000000 3.07237282 +# PT2 -0.23288142 0.00008340 -0.23209100 0.00035094 +# rPT2 -0.22186515 0.00007946 -0.22110051 0.00033433 +# +# E+PT2 -154.39512670 0.00008340 -154.28142871 0.00035094 +# E+rPT2 -154.38411043 0.00007946 -154.27043822 0.00033433 +# Excit. (au) 0.00000000 0.00011795 0.11369799 0.00036072 +# Excit. (eV) 0.00000000 0.00320952 3.09388113 0.00981564 +# ============ ============================= ============================= + + N_det = 73826 + N_states = 2 + N_sop = 10841 + + * State 1 + < S^2 > = 4.559377766564157E-012 + E = -154.162245284933 + Variance = 1.19642522676851 + PT norm = 0.222829541795959 + PT2 = -0.232881419938778 + rPT2 = -0.221865148669778 + E+PT2 = -154.395126704871 +/- 8.340152644067284E-005 + E+rPT2 = -154.384110433602 +/- 7.945628323595221E-005 + + * State 2 + < S^2 > = 3.996286004850198E-012 + E = -154.049337709473 + Variance = 1.18609894374510 + PT norm = 0.222953181281179 + PT2 = -0.232091004587624 + rPT2 = -0.221100513499818 + E+PT2 = -154.281428714060 +/- 3.509437533879792E-004 + E+rPT2 = -154.270438222973 +/- 3.343250817561980E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112907575459928 3.07237281964853 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113697990811083 3.09388112528016 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113672210629886 3.09317961054414 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.171047636764 + Vee = 149.091402998127 + Vecp = 0.000000000000000E+000 + T = 154.078827717089 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.201443608102 + Vee = 148.394381948476 + Vecp = 0.000000000000000E+000 + T = 153.919152313538 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2955 -154.40092409 + -0.3902 -154.40590649 + -0.6055 -154.44124382 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2922 -154.28601178 0.11491231 3.12692441 + -0.3888 -154.29254439 0.11336210 3.08474117 + -0.6180 -154.30367579 0.13756804 3.74341845 + =========== =================== =================== =================== + +* Number of unique beta determinants 28329 +* Number of unique alpha determinants 28329 + +.. >>>>> [ RES MEM : 29.514896 GB ] [ VIRT MEM : 35.596729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6172.714387 s ] [ CPU TIME: 437705.131668 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178250 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3658007755875587 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1622462003 0.000000 0.138E-01 -154.0493379457 0.000000 0.137E-01 + 2 -154.2152091901 0.000001 0.632E-03 -154.1012581519 0.000001 0.635E-03 + 3 -154.2163298115 0.000000 0.145E-03 -154.1023525720 0.000000 0.169E-03 + 4 -154.2164571434 0.000000 0.688E-05 -154.1024804544 0.000000 0.750E-05 + 5 -154.2164708128 0.000000 0.552E-06 -154.1024955663 0.000000 0.566E-06 + 6 -154.2164720256 0.000000 0.104E-06 -154.1024969347 0.000000 0.733E-07 + 7 -154.2164722389 0.000000 0.295E-07 -154.1024971089 0.000000 0.191E-07 + 8 -154.2164723169 0.000000 0.723E-08 -154.1024971487 0.000000 0.651E-08 + 9 -154.2164723382 0.000000 0.210E-08 -154.1024971662 0.000000 0.197E-08 + 10 -154.2164723431 0.000000 0.616E-09 -154.1024971710 0.000000 0.759E-09 + 11 -154.2164723445 0.000000 0.132E-09 -154.1024971728 0.000000 0.201E-09 + 12 -154.2164723448 0.000000 0.428E-10 -154.1024971733 0.000000 0.598E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.835838 GB ] [ VIRT MEM : 35.931316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6233.051760 s ] [ CPU TIME: 441882.614581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.732471 GB ] [ VIRT MEM : 35.811192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6233.074216 s ] [ CPU TIME: 441884.228117 s ] <<<<< .. + +* Energy of state 1 -154.2164723447940 +* S^2 of state 1 0.1233772013669869E-11 +* Energy of state 2 -154.1024971733397 +* S^2 of state 2 0.4620088644020485E-11 +* Saved determinants 178250 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.036478 0.9648058 + # Total weight 1.036478 1.922659 + +.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6238.354600 s ] [ CPU TIME: 441992.646009 s ] <<<<< .. + +* Number of generators 172295 + +.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6238.355314 s ] [ CPU TIME: 441992.697977 s ] <<<<< .. + +* Number of selectors 172295 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.2164723447940 +* PT2 Energy denominator -154.1024971733397 + +.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6238.564194 s ] [ CPU TIME: 442007.699343 s ] <<<<< .. + +* Number of generators 45309 + +.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6238.564584 s ] [ CPU TIME: 442007.728694 s ] <<<<< .. + +* Number of selectors 45309 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 50937 +* Number of fragmented tasks 4560 +* Number of threads for PT2 72 +* Memory (Gb) 4.374115170650184 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3906782381 0.119E-02 0.9584015640 0.0345247843 812.8664 + 19 -154.3916027617 0.271E-03 0.9661904346 0.0345969673 814.6014 + 20 -154.3915101202 0.274E-03 0.9656572852 0.0345818226 861.5838 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7105.555793 s ] [ CPU TIME: 504194.145247 s ] <<<<< .. + +* Number of generators 127401 + +.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7105.556393 s ] [ CPU TIME: 504194.188373 s ] <<<<< .. + +* Number of selectors 127401 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 148731 +* Number of fragmented tasks 8105 +* Number of threads for PT2 72 +* Memory (Gb) 4.378480617962778 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2795706961 0.605E-03 0.9698401215 0.0352072178 533.5293 + 4 -154.2800799783 0.692E-03 0.9734436077 0.0352663321 552.0614 + 5 -154.2790759642 0.120E-02 0.9679774649 0.0350760105 646.6843 + 7 -154.2792623842 0.847E-03 0.9701708961 0.0350811603 807.6473 + 8 -154.2793747320 0.744E-03 0.9709757297 0.0350959690 914.7742 + 9 -154.2790699143 0.752E-03 0.9685478925 0.0350612018 923.2161 + 13 -154.2791099773 0.567E-03 0.9681332785 0.0350847512 938.7423 + 14 -154.2789665782 0.544E-03 0.9671771483 0.0350659244 1021.6414 + 15 -154.2789883872 0.530E-03 0.9674425936 0.0350688581 1163.2457 + 18 -154.2784168552 0.568E-03 0.9636685656 0.0349794430 1189.1036 + 20 -154.2783434610 0.514E-03 0.9638076103 0.0349506269 1347.7862 + 23 -154.2781140644 0.458E-03 0.9624629975 0.0349036384 1367.9826 + 24 -154.2781170882 0.438E-03 0.9621800835 0.0349125723 1401.8373 + 26 -154.2781878925 0.399E-03 0.9624222547 0.0349313802 1424.2552 + 27 -154.2782075394 0.384E-03 0.9625295229 0.0349351881 1553.2516 + 29 -154.2782521298 0.364E-03 0.9627965903 0.0349438500 1578.6653 + 31 -154.2782873619 0.354E-03 0.9628356354 0.0349556960 1619.5011 + 33 -154.2784003247 0.343E-03 0.9635457079 0.0349746259 1639.5602 + 34 -154.2784819379 0.327E-03 0.9639318584 0.0349911738 1704.2790 + 36 -154.2784749990 0.304E-03 0.9638229450 0.0349889181 1715.0030 +========== ================= =========== =============== =============== ================= + n_d = 252083 + Using pt2-matching weight in selection + # PT2 weight 1.036478 0.9648058 + # Total weight 1.036478 1.922659 + +.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8821.563402 s ] [ CPU TIME: 627295.203133 s ] <<<<< .. + +* Number of generators 172295 + +.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8821.564097 s ] [ CPU TIME: 627295.252552 s ] <<<<< .. + +* Number of selectors 172295 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.019183 0.9811785 + # Total weight 1.019183 1.955287 +* Correlation ratio 0.7543407742791792 + +Summary at N_det = 178250 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.21647234 -154.10249717 +# Excit. (au) 0.00000000 0.11397517 +# Excit. (eV) 0.00000000 3.10142360 +# PT2 -0.17505152 0.00023912 -0.17597783 0.00030373 +# rPT2 -0.16919882 0.00023113 -0.17002871 0.00029346 +# +# E+PT2 -154.39152386 0.00023912 -154.27847500 0.00030373 +# E+rPT2 -154.38567116 0.00023113 -154.27252588 0.00029346 +# Excit. (au) 0.00000000 0.00033817 0.11304886 0.00038657 +# Excit. (eV) 0.00000000 0.00920214 3.07621750 0.01051898 +# ============ ============================= ============================= + + N_det = 178250 + N_states = 2 + N_sop = 22608 + + * State 1 + < S^2 > = 1.233772013669869E-012 + E = -154.216472344794 + Variance = 0.965572240171944 + PT norm = 0.185985698636126 + PT2 = -0.175051518980213 + rPT2 = -0.169198816834279 + E+PT2 = -154.391523863774 +/- 2.391238719607310E-004 + E+rPT2 = -154.385671161628 +/- 2.311289639089661E-004 + + * State 2 + < S^2 > = 4.620088644020485E-012 + E = -154.102497173340 + Variance = 0.963822944957922 + PT norm = 0.187053249239079 + PT2 = -0.175977825701351 + rPT2 = -0.170028705266482 + E+PT2 = -154.278474999041 +/- 3.037309490451807E-004 + E+rPT2 = -154.272525878606 +/- 2.934629963161058E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.113975171454285 3.10142359770364 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113048864733147 3.07621749810325 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.113145283022078 3.07884117440682 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.168318356894 + Vee = 149.003627710256 + Vecp = 0.000000000000000E+000 + T = 154.109646665229 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.238020306719 + Vee = 148.334362187923 + Vecp = 0.000000000000000E+000 + T = 153.962589308840 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2219 -154.39068524 + -0.2955 -154.39598983 + -0.3902 -154.40097856 + -0.6055 -154.42871818 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2211 -154.27947612 0.11120912 3.02615559 + -0.2922 -154.28287246 0.11311738 3.07808182 + -0.3888 -154.28820338 0.11277518 3.06877017 + -0.6180 -154.29840212 0.13031606 3.54608210 + =========== =================== =================== =================== + +* Number of unique beta determinants 61757 +* Number of unique alpha determinants 61757 + +.. >>>>> [ RES MEM : 32.929749 GB ] [ VIRT MEM : 38.221989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8841.150413 s ] [ CPU TIME: 628691.402581 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430335 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8526647761464119 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2164724479 0.000000 0.768E-02 -154.1024972482 0.000000 0.756E-02 + 2 -154.2495053960 0.000001 0.342E-03 -154.1343665128 0.000001 0.300E-03 + 3 -154.2504193924 0.000000 0.364E-04 -154.1352284268 0.000000 0.300E-04 + 4 -154.2504899802 0.000000 0.684E-05 -154.1352900370 0.000000 0.508E-05 + 5 -154.2504998015 0.000000 0.746E-06 -154.1352973938 0.000000 0.734E-06 + 6 -154.2505011592 0.000000 0.777E-07 -154.1352985709 0.000000 0.101E-06 + 7 -154.2505013260 0.000000 0.171E-07 -154.1352988000 0.000000 0.247E-07 + 8 -154.2505013636 0.000000 0.379E-08 -154.1352988557 0.000000 0.991E-08 + 9 -154.2505013736 0.000000 0.952E-09 -154.1352988812 0.000000 0.229E-08 + 10 -154.2505013761 0.000000 0.309E-09 -154.1352988882 0.000000 0.776E-09 + 11 -154.2505013769 0.000000 0.106E-09 -154.1352988898 0.000000 0.236E-09 + 12 -154.2505013772 0.000000 0.244E-10 -154.1352988904 0.000000 0.730E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.481949 GB ] [ VIRT MEM : 38.813702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9069.943696 s ] [ CPU TIME: 644870.240713 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.039463 GB ] [ VIRT MEM : 38.332733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9070.019855 s ] [ CPU TIME: 644875.711311 s ] <<<<< .. + +* Energy of state 1 -154.2505013771563 +* S^2 of state 1 0.2680990471018280E-11 +* Energy of state 2 -154.1352988903726 +* S^2 of state 2 0.4231865122998389E-11 +* Saved determinants 430335 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.019183 0.9811785 + # Total weight 1.019183 1.952295 + +.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9082.891313 s ] [ CPU TIME: 645082.658769 s ] <<<<< .. + +* Number of generators 419994 + +.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9082.892561 s ] [ CPU TIME: 645082.747684 s ] <<<<< .. + +* Number of selectors 419994 +* Number of comb teeth 100 +* pt2_n_tasks_max 42 +* PT2 Energy denominator -154.2505013771563 +* PT2 Energy denominator -154.1352988903726 + +.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9083.422897 s ] [ CPU TIME: 645117.182196 s ] <<<<< .. + +* Number of generators 115551 + +.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9083.423487 s ] [ CPU TIME: 645117.224739 s ] <<<<< .. + +* Number of selectors 115551 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 130462 +* Number of fragmented tasks 5768 +* Number of threads for PT2 72 +* Memory (Gb) 10.44479987684637 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3893543738 0.645E-03 0.8000445651 0.0262219287 678.6645 + 5 -154.3904770078 0.754E-03 0.8064315409 0.0264334455 695.7972 + 6 -154.3907611503 0.638E-03 0.8066312483 0.0265315994 826.9291 + 7 -154.3910247211 0.633E-03 0.8075214014 0.0266017521 883.3641 + 8 -154.3907285871 0.625E-03 0.8053193436 0.0265616931 926.3111 + 9 -154.3902588326 0.751E-03 0.8026607275 0.0264758816 986.9835 + 10 -154.3900580289 0.706E-03 0.8014261599 0.0264418924 1020.6503 + 12 -154.3902995711 0.662E-03 0.8029351152 0.0264814948 1074.5244 + 13 -154.3902733510 0.604E-03 0.8033634033 0.0264617739 1115.4721 + 14 -154.3903233063 0.521E-03 0.8038121865 0.0264648586 1149.0017 + 15 -154.3903387962 0.484E-03 0.8037653952 0.0264708195 1254.8411 + 17 -154.3900821222 0.485E-03 0.8023132382 0.0264259470 1309.0401 + 19 -154.3900297502 0.465E-03 0.8020254199 0.0264169616 1396.0462 + 20 -154.3899351664 0.451E-03 0.8014965196 0.0264005457 1436.4311 + 22 -154.3901740533 0.447E-03 0.8031496117 0.0264342511 1465.0812 + 23 -154.3899387186 0.450E-03 0.8014861166 0.0264009424 1485.3371 + 24 -154.3899113313 0.431E-03 0.8014188793 0.0263947934 1593.0172 + 27 -154.3899459880 0.397E-03 0.8017254020 0.0263960425 1632.3716 + 28 -154.3899368659 0.383E-03 0.8017137755 0.0263923108 1739.9476 + 30 -154.3899729561 0.359E-03 0.8019638509 0.0264025316 1766.2180 + 31 -154.3899488322 0.347E-03 0.8016790461 0.0264029495 1786.6341 + 32 -154.3899587600 0.339E-03 0.8015405791 0.0264110448 1845.1181 + 33 -154.3899445483 0.329E-03 0.8014209714 0.0264078769 1848.0032 + 34 -154.3901061318 0.323E-03 0.8022995891 0.0264391038 1924.3061 + 35 -154.3901238229 0.314E-03 0.8026185605 0.0264368972 1978.0811 + 36 -154.3901211585 0.300E-03 0.8025986431 0.0264362050 1999.2593 + 37 -154.3901250600 0.292E-03 0.8025947665 0.0264380312 2014.7841 + 38 -154.3901263823 0.284E-03 0.8026422639 0.0264359056 2032.0448 + 40 -154.3902237700 0.276E-03 0.8032874646 0.0264522188 2088.1342 + 41 -154.3902057484 0.270E-03 0.8031302888 0.0264506763 2103.1492 + 42 -154.3901989468 0.249E-03 0.8028919944 0.0264551944 2159.3263 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11300.740454 s ] [ CPU TIME: 804065.861868 s ] <<<<< .. + +* Number of generators 305437 + +.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11300.741479 s ] [ CPU TIME: 804065.934958 s ] <<<<< .. + +* Number of selectors 305437 +* Number of comb teeth 100 +* pt2_n_tasks_max 31 +* Number of tasks 359619 +* Number of fragmented tasks 10068 +* Number of threads for PT2 72 +* Memory (Gb) 10.45491656284779 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2762270944 0.126E-03 0.8053604083 0.0268065772 1014.8630 + 4 -154.2761771553 0.973E-04 0.8050182124 0.0268007756 1090.6174 + 5 -154.2753808637 0.857E-03 0.8013087288 0.0266246135 1103.9141 + 6 -154.2760587084 0.103E-02 0.8056999361 0.0267333452 1273.1946 + 7 -154.2760555151 0.865E-03 0.8041553927 0.0267742060 1336.4147 +========== ================= =========== =============== =============== ================= + n_d = 608585 + Using pt2-matching weight in selection + # PT2 weight 1.019183 0.9811785 + # Total weight 1.019183 1.952295 + +.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12639.560976 s ] [ CPU TIME: 900086.384077 s ] <<<<< .. + +* Number of generators 419994 + +.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12639.562219 s ] [ CPU TIME: 900086.473951 s ] <<<<< .. + +* Number of selectors 419994 +* Number of comb teeth 100 +* pt2_n_tasks_max 42 + Using pt2-matching weight in selection + # PT2 weight 0.9827856 1.017516 + # Total weight 0.9827856 2.024598 +* Correlation ratio 0.8026667411970373 + +Summary at N_det = 430335 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25050138 -154.13529889 +# Excit. (au) 0.00000000 0.11520249 +# Excit. (eV) 0.00000000 3.13482056 +# PT2 -0.13969757 0.00024938 -0.14075662 0.00086456 +# rPT2 -0.13609709 0.00024295 -0.13708625 0.00084202 +# +# E+PT2 -154.39019895 0.00024938 -154.27605552 0.00086456 +# E+rPT2 -154.38659847 0.00024295 -154.27238514 0.00084202 +# Excit. (au) 0.00000000 0.00035267 0.11414343 0.00089981 +# Excit. (eV) 0.00000000 0.00959671 3.10600219 0.02448505 +# ============ ============================= ============================= + + N_det = 430335 + N_states = 2 + N_sop = 48657 + + * State 1 + < S^2 > = 2.680990471018280E-012 + E = -154.250501377156 + Variance = 0.802891994429093 + PT norm = 0.162650528368507 + PT2 = -0.139697569676845 + rPT2 = -0.136097094585236 + E+PT2 = -154.390198946833 +/- 2.493770595054293E-004 + E+rPT2 = -154.386598471742 +/- 2.429497759582281E-004 + + * State 2 + < S^2 > = 4.231865122998389E-012 + E = -154.135298890373 + Variance = 0.804155392686711 + PT norm = 0.163628255425218 + PT2 = -0.140756624771935 + rPT2 = -0.137086249297120 + E+PT2 = -154.276055515144 +/- 8.645616131196306E-004 + E+rPT2 = -154.272385139670 +/- 8.420172693176750E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.115202486783744 3.13482056193750 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.114143431688653 3.10600219367999 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.114213332071870 3.10790428073308 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.166801680918 + Vee = 148.941658010468 + Vecp = 0.000000000000000E+000 + T = 154.136070656677 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.272077312024 + Vee = 148.297039127023 + Vecp = 0.000000000000000E+000 + T = 154.001167658013 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1692 -154.39041109 + -0.2219 -154.39056757 + -0.2955 -154.39409713 + -0.3902 -154.39826049 + -0.6055 -154.42076881 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1700 -154.27179947 0.11861162 3.22758780 + -0.2211 -154.27613173 0.11443584 3.11395894 + -0.2922 -154.27980639 0.11429074 3.11001071 + -0.3888 -154.28466242 0.11359807 3.09116227 + -0.6180 -154.29406486 0.12670395 3.44779132 + =========== =================== =================== =================== + +* Number of unique beta determinants 132723 +* Number of unique alpha determinants 132723 + +.. >>>>> [ RES MEM : 38.170677 GB ] [ VIRT MEM : 42.966858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12721.598133 s ] [ CPU TIME: 905761.771921 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1038926 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.983632162213326 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2505014378 0.000000 0.432E-02 -154.1352989097 0.000000 0.465E-02 + 2 -154.2696149957 0.000000 0.313E-03 -154.1554686458 0.000001 0.274E-03 + 3 -154.2702647894 0.000000 0.566E-04 -154.1561297846 0.000000 0.615E-04 + 4 -154.2703611719 0.000000 0.122E-04 -154.1562106127 0.000000 0.906E-05 + 5 -154.2703829846 0.000000 0.141E-05 -154.1562261481 0.000000 0.790E-06 + 6 -154.2703860018 0.000000 0.153E-06 -154.1562281738 0.000000 0.122E-06 + 7 -154.2703863832 0.000000 0.302E-07 -154.1562285142 0.000000 0.293E-07 + 8 -154.2703864498 0.000000 0.946E-08 -154.1562285854 0.000000 0.112E-07 + 9 -154.2703864721 0.000000 0.224E-08 -154.1562286123 0.000000 0.330E-08 + 10 -154.2703864779 0.000000 0.544E-09 -154.1562286211 0.000000 0.105E-08 + 11 -154.2703864793 0.000000 0.150E-09 -154.1562286235 0.000000 0.378E-09 + 12 -154.2703864797 0.000000 0.369E-10 -154.1562286245 0.000000 0.104E-09 + 13 -154.2703864798 0.000000 0.959E-11 -154.1562286247 0.000000 0.264E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 39.207203 GB ] [ VIRT MEM : 44.049732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13767.973363 s ] [ CPU TIME: 977864.781100 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 38.092621 GB ] [ VIRT MEM : 42.887611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13768.115779 s ] [ CPU TIME: 977871.402979 s ] <<<<< .. + +* Energy of state 1 -154.2703864798256 +* S^2 of state 1 0.2284928793822114E-11 +* Energy of state 2 -154.1562286247354 +* S^2 of state 2 0.6344689455393982E-11 +* Saved determinants 1038926 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9827856 1.017516 + # Total weight 0.9827856 2.020200 + +.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13798.017425 s ] [ CPU TIME: 978286.159534 s ] <<<<< .. + +* Number of generators 1014490 + +.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13798.019958 s ] [ CPU TIME: 978286.342053 s ] <<<<< .. + +* Number of selectors 1014490 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 +* PT2 Energy denominator -154.2703864798256 +* PT2 Energy denominator -154.1562286247354 + +.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13799.191141 s ] [ CPU TIME: 978342.926924 s ] <<<<< .. + +* Number of generators 273214 + +.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13799.192038 s ] [ CPU TIME: 978342.993218 s ] <<<<< .. + +* Number of selectors 273214 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 308288 +* Number of fragmented tasks 6572 +* Number of threads for PT2 72 +* Memory (Gb) 25.10020138986409 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3897523850 0.190E-02 0.7035642793 0.0219883812 950.8259 + 4 -154.3893971245 0.137E-02 0.7002722183 0.0219644754 1132.0689 + 5 -154.3895518599 0.106E-02 0.7020951600 0.0219669631 1210.1440 + 6 -154.3893330451 0.867E-03 0.7007082321 0.0219340346 1265.8511 + 7 -154.3888878512 0.921E-03 0.6979036575 0.0218560582 1361.0779 + 8 -154.3889637448 0.797E-03 0.6991982181 0.0218583584 1567.2342 + 10 -154.3889339558 0.614E-03 0.6984368252 0.0218736453 1671.6168 + 11 -154.3887842145 0.560E-03 0.6977062151 0.0218424432 1714.9103 + 12 -154.3890415110 0.655E-03 0.6991785752 0.0218865710 1756.6729 + 13 -154.3888543896 0.630E-03 0.6982111543 0.0218464837 1893.7126 + 14 -154.3892412114 0.657E-03 0.7006013407 0.0219126124 1954.4799 + 15 -154.3893160895 0.616E-03 0.7013653294 0.0219201960 2037.6286 + 18 -154.3893942070 0.533E-03 0.7021055364 0.0219272393 2137.6759 + 19 -154.3894257741 0.526E-03 0.7027519173 0.0219181026 2215.0903 + 20 -154.3893143839 0.511E-03 0.7019811885 0.0219018265 2374.4095 + 21 -154.3892594185 0.489E-03 0.7014825810 0.0218943042 2437.9409 + 24 -154.3891834701 0.463E-03 0.7008506161 0.0218819991 2450.4529 + 25 -154.3892106516 0.447E-03 0.7012436063 0.0218795926 2553.1790 + 27 -154.3892274335 0.414E-03 0.7014651883 0.0218809282 2739.7709 + 29 -154.3893012641 0.418E-03 0.7016704858 0.0219023238 2795.1114 + 30 -154.3893892650 0.413E-03 0.7021868013 0.0219178954 2869.5201 + 31 -154.3894530054 0.405E-03 0.7022327811 0.0219378966 2929.0194 + 32 -154.3894928157 0.384E-03 0.7024308117 0.0219459181 2954.4640 + 33 -154.3895359851 0.375E-03 0.7025247446 0.0219560843 2959.6709 + 34 -154.3894510159 0.351E-03 0.7019566762 0.0219417290 3069.7410 + 35 -154.3894846744 0.343E-03 0.7022293839 0.0219445985 3086.1598 + 36 -154.3894771677 0.334E-03 0.7021998051 0.0219431990 3225.8340 + 38 -154.3897181509 0.350E-03 0.7035273930 0.0219880230 3382.9329 + 42 -154.3894897992 0.300E-03 0.7024923493 0.0219402885 3399.9195 + 43 -154.3896017135 0.318E-03 0.7031660498 0.0219595585 3569.7010 + 47 -154.3896795718 0.297E-03 0.7033717362 0.0219833822 3585.4229 + 48 -154.3897419737 0.278E-03 0.7038432015 0.0219916849 3587.4532 + 49 -154.3897444363 0.279E-03 0.7038428318 0.0219930190 3660.0379 + 50 -154.3897935350 0.277E-03 0.7039675850 0.0220064842 3700.7061 + 51 -154.3898329684 0.274E-03 0.7043161763 0.0220099539 3730.5879 + 52 -154.3898235923 0.269E-03 0.7044890946 0.0220034579 3984.6578 + 55 -154.3897649660 0.252E-03 0.7041870863 0.0219915538 4031.3867 + 63 -154.3897194444 0.225E-03 0.7039339014 0.0219813427 4076.4599 + 64 -154.3897962084 0.235E-03 0.7043990336 0.0219943344 4079.9999 + 65 -154.3897472490 0.236E-03 0.7041515096 0.0219847241 4107.9194 + 67 -154.3897684845 0.230E-03 0.7042574133 0.0219887242 4183.5360 + 69 -154.3897208714 0.226E-03 0.7038412963 0.0219834646 4238.5848 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18041.419397 s ] [ CPU TIME: 1279449.831870 s ] <<<<< .. + +* Number of generators 743922 + +.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18041.421385 s ] [ CPU TIME: 1279449.971141 s ] <<<<< .. + +* Number of selectors 743922 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 +* Number of tasks 860076 +* Number of fragmented tasks 11377 +* Number of threads for PT2 72 +* Memory (Gb) 25.12527581654489 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2768790278 0.883E-03 0.7104848857 0.0222043997 1897.6770 + 4 -154.2767737696 0.575E-03 0.7097152324 0.0221839905 2205.7510 + 7 -154.2763868885 0.666E-03 0.7073927322 0.0221019420 2457.9400 + 8 -154.2761168955 0.626E-03 0.7052474986 0.0220749832 2730.0598 + 9 -154.2758046267 0.645E-03 0.7035103921 0.0220181315 2769.0510 + 12 -154.2758766090 0.506E-03 0.7037192361 0.0220393598 2930.0000 + 14 -154.2757108905 0.447E-03 0.7036590732 0.0219786133 3474.5360 + 15 -154.2757220460 0.415E-03 0.7038964375 0.0219755071 3604.9302 + 19 -154.2754425184 0.370E-03 0.7029149967 0.0219206018 3717.3720 + 22 -154.2754502190 0.328E-03 0.7028455872 0.0219222523 3729.8521 + 24 -154.2755639683 0.320E-03 0.7036533566 0.0219401951 4079.0238 + 27 -154.2757834381 0.336E-03 0.7051941750 0.0219763520 4523.4091 + 28 -154.2759297699 0.356E-03 0.7063927560 0.0219932560 4839.9200 + 32 -154.2760516194 0.303E-03 0.7065140165 0.0220298932 5173.6653 + 39 -154.2758038458 0.291E-03 0.7049890699 0.0219862582 5221.1060 + 40 -154.2756606697 0.318E-03 0.7039311404 0.0219680386 5343.5685 + 41 -154.2756585246 0.310E-03 0.7039506324 0.0219663919 5396.2642 + 42 -154.2756009478 0.304E-03 0.7032565205 0.0219663739 5551.3717 + 43 -154.2755428282 0.302E-03 0.7028390074 0.0219577486 5900.4811 + 47 -154.2755629015 0.280E-03 0.7028519171 0.0219621237 6052.8056 + 51 -154.2755123305 0.257E-03 0.7027678345 0.0219460252 6120.1490 + 56 -154.2754745138 0.254E-03 0.7024950741 0.0219407757 6792.9773 + 67 -154.2754024558 0.246E-03 0.7020786917 0.0219284135 6892.8280 + 71 -154.2754192812 0.247E-03 0.7023460609 0.0219269532 7124.1542 + 73 -154.2753849913 0.245E-03 0.7020250536 0.0219250058 7260.0950 + 75 -154.2753407190 0.241E-03 0.7017950854 0.0219161908 7298.7650 + 77 -154.2753499919 0.238E-03 0.7017455782 0.0219213426 7616.4017 + 78 -154.2753733972 0.236E-03 0.7017824905 0.0219288004 7619.5151 + 85 -154.2754954134 0.231E-03 0.7023900031 0.0219545785 7788.1378 + 87 -154.2755727357 0.232E-03 0.7028494758 0.0219680314 7903.3799 +========== ================= =========== =============== =============== ================= + n_d = 1469263 + Using pt2-matching weight in selection + # PT2 weight 0.9827856 1.017516 + # Total weight 0.9827856 2.020200 + +.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25950.651670 s ] [ CPU TIME: 1844883.787119 s ] <<<<< .. + +* Number of generators 1014490 + +.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25950.654216 s ] [ CPU TIME: 1844883.970582 s ] <<<<< .. + +* Number of selectors 1014490 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 + Using pt2-matching weight in selection + # PT2 weight 0.9752708 1.025356 + # Total weight 0.9752708 2.035766 +* Correlation ratio 0.8307819466181747 + +Summary at N_det = 1038926 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27038648 -154.15622862 +# Excit. (au) 0.00000000 0.11415786 +# Excit. (eV) 0.00000000 3.10639467 +# PT2 -0.11937618 0.00022927 -0.11942075 0.00023548 +# rPT2 -0.11680729 0.00022433 -0.11685234 0.00023041 +# +# E+PT2 -154.38976266 0.00022927 -154.27564938 0.00023548 +# E+rPT2 -154.38719377 0.00022433 -154.27308096 0.00023041 +# Excit. (au) 0.00000000 0.00032423 0.11411328 0.00032865 +# Excit. (eV) 0.00000000 0.00882288 3.10518161 0.00894310 +# ============ ============================= ============================= + + N_det = 1038926 + N_states = 2 + N_sop = 98779 + + * State 1 + < S^2 > = 2.284928793822114E-012 + E = -154.270386479826 + Variance = 0.704046043264599 + PT norm = 0.148298601329688 + PT2 = -0.119376175356519 + rPT2 = -0.116807293848477 + E+PT2 = -154.389762655182 +/- 2.292684528425512E-004 + E+rPT2 = -154.387193773674 +/- 2.243347758577952E-004 + + * State 2 + < S^2 > = 6.344689455393982E-012 + E = -154.156228624735 + Variance = 0.703355347009499 + PT norm = 0.148256613882410 + PT2 = -0.119420754458254 + rPT2 = -0.116852337330699 + E+PT2 = -154.275649379194 +/- 2.354755170320257E-004 + E+rPT2 = -154.273080962066 +/- 2.304110761497963E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.114157855090127 3.10639467457841 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.114113275988392 3.10518161495918 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.114112811607896 3.10516897851731 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.159566332827 + Vee = 148.896937067911 + Vecp = 0.000000000000000E+000 + T = 154.153671148474 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.276146834260 + Vee = 148.258815761417 + Vecp = 0.000000000000000E+000 + T = 154.022530811491 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1361 -154.39079856 + -0.1692 -154.39056088 + -0.2219 -154.39059686 + -0.2955 -154.39324350 + -0.3902 -154.39674933 + -0.6055 -154.41570848 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1371 -154.27709939 0.11369917 3.09391327 + -0.1700 -154.27393783 0.11662305 3.17347597 + -0.2211 -154.27590067 0.11469619 3.12104340 + -0.2922 -154.27872705 0.11451644 3.11615238 + -0.3888 -154.28283967 0.11390966 3.09964095 + -0.6180 -154.29122769 0.12448079 3.38729628 + =========== =================== =================== =================== + +* Number of unique beta determinants 268979 +* Number of unique alpha determinants 268979 + +.. >>>>> [ RES MEM : 44.244015 GB ] [ VIRT MEM : 49.183773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26258.760429 s ] [ CPU TIME: 1865831.163339 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2508202 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.553992524743080 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2703864884 0.000000 0.306E-02 -154.1562286275 0.000000 0.338E-02 + 2 -154.2837569344 0.000000 0.311E-03 -154.1708671324 0.000000 0.311E-03 + 3 -154.2842206876 0.000000 0.704E-04 -154.1713529398 0.000000 0.763E-04 + 4 -154.2843309508 0.000000 0.126E-04 -154.1714491890 0.000000 0.639E-05 + 5 -154.2843650057 0.000000 0.223E-05 -154.1714666758 0.000000 0.689E-06 + 6 -154.2843713979 0.000000 0.468E-06 -154.1714689892 0.000000 0.147E-06 + 7 -154.2843725270 0.000000 0.922E-07 -154.1714694400 0.000000 0.407E-07 + 8 -154.2843727490 0.000000 0.264E-07 -154.1714695521 0.000000 0.142E-07 + 9 -154.2843728109 0.000000 0.667E-08 -154.1714695912 0.000000 0.465E-08 + 10 -154.2843728260 0.000000 0.121E-08 -154.1714696043 0.000000 0.158E-08 + 11 -154.2843728293 0.000000 0.264E-09 -154.1714696083 0.000000 0.492E-09 + 12 -154.2843728301 0.000000 0.775E-10 -154.1714696095 0.000000 0.163E-09 + 13 -154.2843728302 -0.000000 0.200E-10 -154.1714696100 0.000000 0.486E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 46.976707 GB ] [ VIRT MEM : 52.025352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30242.549196 s ] [ CPU TIME: 2136565.554125 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.285904 GB ] [ VIRT MEM : 49.221142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30242.907658 s ] [ CPU TIME: 2136572.364587 s ] <<<<< .. + +* Energy of state 1 -154.2843728302495 +* S^2 of state 1 -0.5651011181944949E-13 +* Energy of state 2 -154.1714696099581 +* S^2 of state 2 0.4698739746831225E-12 +* Saved determinants 2508202 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9752708 1.025356 + # Total weight 0.9752708 2.030162 + +.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30309.750403 s ] [ CPU TIME: 2137447.306031 s ] <<<<< .. + +* Number of generators 2449301 + +.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30309.756044 s ] [ CPU TIME: 2137447.700514 s ] <<<<< .. + +* Number of selectors 2449301 +* Number of comb teeth 100 +* pt2_n_tasks_max 245 +* PT2 Energy denominator -154.2843728302495 +* PT2 Energy denominator -154.1714696099581 + +.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30312.968700 s ] [ CPU TIME: 2137570.374064 s ] <<<<< .. + +* Number of generators 632938 + +.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30312.970212 s ] [ CPU TIME: 2137570.375557 s ] <<<<< .. + +* Number of selectors 632938 +* Number of comb teeth 100 +* pt2_n_tasks_max 64 +* Number of tasks 704919 +* Number of fragmented tasks 7195 +* Number of threads for PT2 72 +* Memory (Gb) 60.48051267586649 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3888751837 0.162E-02 0.6302979787 0.0188190546 1804.2222 + 4 -154.3885161352 0.130E-02 0.6276673558 0.0187472458 1806.7661 + 5 -154.3893998487 0.130E-02 0.6337321843 0.0188828126 1928.4872 + 6 -154.3892041427 0.108E-02 0.6340194670 0.0188048311 2553.6304 + 8 -154.3900034431 0.950E-03 0.6402597065 0.0189020892 2556.4144 + 9 -154.3901214405 0.838E-03 0.6408330583 0.0189221345 2992.1882 + 12 -154.3903615160 0.580E-03 0.6430801464 0.0189392225 3015.2752 + 14 -154.3902840095 0.512E-03 0.6412575007 0.0189627042 3360.0122 + 15 -154.3904623852 0.509E-03 0.6429532646 0.0189781630 3509.7492 + 18 -154.3901218595 0.486E-03 0.6407735109 0.0189247386 3517.5371 + 19 -154.3900501935 0.465E-03 0.6401743270 0.0189143184 3575.8592 + 20 -154.3901742213 0.480E-03 0.6410344480 0.0189294728 3645.6022 + 21 -154.3903379536 0.486E-03 0.6417612637 0.0189643858 3939.9712 + 24 -154.3901802166 0.428E-03 0.6412825414 0.0189264606 4195.5042 + 27 -154.3902739712 0.433E-03 0.6413509883 0.0189552323 4478.8664 + 29 -154.3901577786 0.416E-03 0.6405089671 0.0189376790 4499.6618 + 30 -154.3902621080 0.413E-03 0.6412608006 0.0189523168 4842.0205 + 34 -154.3904003442 0.414E-03 0.6413086503 0.0190002452 5128.9083 + 37 -154.3904995408 0.394E-03 0.6423180892 0.0190058236 5234.5861 + 39 -154.3905228320 0.360E-03 0.6421921940 0.0190174345 5307.5733 + 41 -154.3905545830 0.334E-03 0.6423179044 0.0190243073 5648.9022 + 44 -154.3905823241 0.319E-03 0.6427272775 0.0190208239 5786.1872 + 46 -154.3906395308 0.311E-03 0.6431149847 0.0190335215 6164.3413 + 51 -154.3906715644 0.291E-03 0.6433389621 0.0190362669 6168.3413 + 54 -154.3906042221 0.279E-03 0.6429586938 0.0190231513 6206.4973 + 55 -154.3905694242 0.280E-03 0.6427622466 0.0190162475 6242.1942 + 56 -154.3906305795 0.282E-03 0.6431439825 0.0190273450 6426.4669 + 60 -154.3906158213 0.264E-03 0.6431647268 0.0190227668 6553.3052 + 64 -154.3905638814 0.250E-03 0.6429519034 0.0190103296 6592.7287 + 67 -154.3905742867 0.242E-03 0.6429172070 0.0190141386 6611.0083 + 68 -154.3906219320 0.244E-03 0.6432368656 0.0190208625 6823.4782 + 73 -154.3907490774 0.237E-03 0.6440411105 0.0190389140 6929.9913 + 74 -154.3907980418 0.243E-03 0.6443070258 0.0190469203 6987.6594 + 75 -154.3908046619 0.240E-03 0.6443565291 0.0190477404 7113.1702 + 80 -154.3907284597 0.225E-03 0.6438849758 0.0190348979 7244.5282 + 82 -154.3907622826 0.221E-03 0.6441717302 0.0190384688 7291.2942 + 83 -154.3907381965 0.220E-03 0.6439645663 0.0190364811 7314.3003 + 84 -154.3907283512 0.217E-03 0.6438995682 0.0190346636 7319.0612 + 85 -154.3907512197 0.215E-03 0.6441357458 0.0190356086 7436.8041 + 86 -154.3907521223 0.212E-03 0.6440976191 0.0190374069 7473.9795 + 87 -154.3907610748 0.210E-03 0.6441093852 0.0190400333 7509.0506 + 89 -154.3907868707 0.210E-03 0.6442494114 0.0190448049 7538.3958 + 90 -154.3908142802 0.210E-03 0.6445197211 0.0190473589 7559.2970 + 91 -154.3907732054 0.211E-03 0.6442766925 0.0190403728 7578.4791 + 92 -154.3907536619 0.210E-03 0.6440598026 0.0190403366 7958.3751 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38280.391715 s ] [ CPU TIME: 2706986.490709 s ] <<<<< .. + +* Number of generators 1823040 + +.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38280.395860 s ] [ CPU TIME: 2706986.494789 s ] <<<<< .. + +* Number of selectors 1823040 +* Number of comb teeth 100 +* pt2_n_tasks_max 183 +* Number of tasks 2060814 +* Number of fragmented tasks 12207 +* Number of threads for PT2 72 +* Memory (Gb) 60.54391541630029 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2753705778 0.624E-03 0.6273394831 0.0185604958 3172.4882 + 4 -154.2747197887 0.801E-03 0.6226008541 0.0184596869 3175.3692 + 5 -154.2753513866 0.902E-03 0.6261500167 0.0185806455 4138.0320 + 7 -154.2755206548 0.622E-03 0.6278581351 0.0185995141 4556.5942 + 8 -154.2755526378 0.536E-03 0.6280800631 0.0185982407 4776.7531 + 12 -154.2756549460 0.442E-03 0.6296592157 0.0185968203 5146.5442 + 14 -154.2757789966 0.398E-03 0.6311757027 0.0186029429 6038.1349 + 18 -154.2758259432 0.356E-03 0.6324939509 0.0185897006 6526.0875 + 20 -154.2757682683 0.355E-03 0.6320019467 0.0185853631 6696.9251 + 25 -154.2756510125 0.360E-03 0.6313392739 0.0185625279 6705.7473 + 26 -154.2756640599 0.346E-03 0.6314246823 0.0185659691 7254.4291 + 27 -154.2756549206 0.333E-03 0.6313619522 0.0185681793 8457.5771 + 30 -154.2757021115 0.292E-03 0.6313622138 0.0185852936 8632.1041 + 35 -154.2757641841 0.248E-03 0.6321735367 0.0185839320 8984.2731 + 37 -154.2756421284 0.251E-03 0.6314351531 0.0185635769 9197.7364 + 41 -154.2758445006 0.304E-03 0.6326302517 0.0186027537 9789.0403 + 46 -154.2757673614 0.277E-03 0.6321611707 0.0185919470 9912.1651 + 47 -154.2757924590 0.273E-03 0.6326239076 0.0185885432 10592.7812 + 48 -154.2758226583 0.270E-03 0.6328151713 0.0185929910 10656.3463 + 56 -154.2758654109 0.267E-03 0.6329887852 0.0185989974 10969.3408 + 58 -154.2757851194 0.265E-03 0.6324564390 0.0185866343 10983.5011 + 61 -154.2758427329 0.266E-03 0.6327489420 0.0186000459 11269.5701 + 62 -154.2758807319 0.264E-03 0.6329123222 0.0186072488 11533.7143 + 63 -154.2758720730 0.260E-03 0.6328583372 0.0186049403 11982.9112 + 70 -154.2759154711 0.254E-03 0.6331218933 0.0186140500 11992.8965 + 77 -154.2758088178 0.251E-03 0.6325495518 0.0185953121 12123.6052 + 78 -154.2758028557 0.248E-03 0.6325111153 0.0185944738 12195.5524 + 79 -154.2758020777 0.245E-03 0.6324858434 0.0185947553 12559.3544 + 81 -154.2757656723 0.239E-03 0.6322426500 0.0185885318 12646.5845 + 82 -154.2757435423 0.237E-03 0.6320467494 0.0185860195 12898.8374 + 84 -154.2757270183 0.234E-03 0.6319586366 0.0185831072 13017.7872 + 85 -154.2757456044 0.232E-03 0.6321238209 0.0185852530 13170.2905 + 87 -154.2757821966 0.229E-03 0.6323634828 0.0185914107 13184.1248 + 88 -154.2757696062 0.224E-03 0.6322161337 0.0185913756 13216.4253 + 89 -154.2757602995 0.222E-03 0.6322310506 0.0185884924 13498.8301 + 93 -154.2756302602 0.218E-03 0.6313799410 0.0185672176 14076.4499 + 105 -154.2756285305 0.206E-03 0.6315814999 0.0185638334 14856.3342 + 106 -154.2756516362 0.205E-03 0.6317576662 0.0185667548 14863.3087 + 120 -154.2757305849 0.185E-03 0.6320723051 0.0185838802 14883.4525 + 121 -154.2757357377 0.183E-03 0.6320760132 0.0185853955 14915.6651 + 122 -154.2757540359 0.183E-03 0.6321705630 0.0185887638 15120.6855 +========== ================= =========== =============== =============== ================= + n_d = 3547133 + Using pt2-matching weight in selection + # PT2 weight 0.9752708 1.025356 + # Total weight 0.9752708 2.030162 + +.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53643.144901 s ] [ CPU TIME: 3807529.504963 s ] <<<<< .. + +* Number of generators 2449301 + +.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53643.150532 s ] [ CPU TIME: 3807529.904327 s ] <<<<< .. + +* Number of selectors 2449301 +* Number of comb teeth 100 +* pt2_n_tasks_max 245 + Using pt2-matching weight in selection + # PT2 weight 1.023947 0.9766132 + # Total weight 1.023947 1.933653 +* Correlation ratio 0.8491099184563170 + +Summary at N_det = 2508202 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.28437283 -154.17146961 +# Excit. (au) 0.00000000 0.11290322 +# Excit. (eV) 0.00000000 3.07225431 +# PT2 -0.10638083 0.00020975 -0.10428443 0.00018257 +# rPT2 -0.10439315 0.00020583 -0.10238128 0.00017924 +# +# E+PT2 -154.39075366 0.00020975 -154.27575404 0.00018257 +# E+rPT2 -154.38876598 0.00020583 -154.27385089 0.00017924 +# Excit. (au) 0.00000000 0.00029663 0.11499963 0.00027808 +# Excit. (eV) 0.00000000 0.00807183 3.12930044 0.00756696 +# ============ ============================= ============================= + + N_det = 2508202 + N_states = 2 + N_sop = 196528 + + * State 1 + < S^2 > = -5.651011181944949E-014 + E = -154.284372830249 + Variance = 0.644059802557175 + PT norm = 0.137986726080872 + PT2 = -0.106380831613690 + rPT2 = -0.104393150884770 + E+PT2 = -154.390753661863 +/- 2.097519324317755E-004 + E+rPT2 = -154.388765981134 +/- 2.058328065176028E-004 + + * State 2 + < S^2 > = 4.698739746831225E-013 + E = -154.171469609958 + Variance = 0.632170562978092 + PT norm = 0.136340616976423 + PT2 = -0.104284425900253 + rPT2 = -0.102381284383468 + E+PT2 = -154.275754035858 +/- 1.825728895791208E-004 + E+rPT2 = -154.273850894342 +/- 1.792410205776090E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112903220291344 3.07225430942872 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.114999626004780 3.12930043681816 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.114915086792649 3.12700000678512 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.153063098206 + Vee = 148.861273344003 + Vecp = 0.000000000000000E+000 + T = 154.168845287338 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.293584236939 + Vee = 148.239397557396 + Vecp = 0.000000000000000E+000 + T = 154.044145432969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1168 -154.40198701 + -0.1361 -154.39527500 + -0.1692 -154.39270570 + -0.2219 -154.39176806 + -0.2955 -154.39350710 + -0.3902 -154.39634563 + -0.6055 -154.41265353 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1169 -154.27929809 0.12268892 3.33853675 + -0.1371 -154.27806243 0.11721258 3.18951788 + -0.1700 -154.27539286 0.11731284 3.19224616 + -0.2211 -154.27625307 0.11551499 3.14332431 + -0.2922 -154.27838717 0.11511992 3.13257394 + -0.3888 -154.28186232 0.11448331 3.11525070 + -0.6180 -154.28932647 0.12332706 3.35590156 + =========== =================== =================== =================== + +* Number of unique beta determinants 533983 +* Number of unique alpha determinants 533983 + +.. >>>>> [ RES MEM : 48.696018 GB ] [ VIRT MEM : 54.328022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54960.025770 s ] [ CPU TIME: 3897257.476489 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6055336 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.46755412220955 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2843728319 0.000000 0.250E-02 -154.1714696151 0.000000 0.271E-02 + 2 -154.2954531347 0.000000 0.287E-03 -154.1833097635 0.000000 0.322E-03 + 3 -154.2958114148 0.000000 0.529E-04 -154.1836917384 0.000000 0.571E-04 + 4 -154.2959048681 0.000000 0.842E-05 -154.1837790486 0.000000 0.432E-05 + 5 -154.2959352497 0.000000 0.212E-05 -154.1837940012 0.000000 0.597E-06 + 6 -154.2959436539 0.000000 0.579E-06 -154.1837961246 0.000000 0.147E-06 + 7 -154.2959452457 0.000000 0.195E-06 -154.1837965636 0.000000 0.417E-07 + 8 -154.2959456560 0.000000 0.603E-07 -154.1837966792 0.000000 0.145E-07 + 9 -154.2959458050 0.000000 0.139E-07 -154.1837967189 0.000000 0.518E-08 + 10 -154.2959458431 0.000000 0.280E-08 -154.1837967328 0.000000 0.176E-08 + 11 -154.2959458504 0.000000 0.651E-09 -154.1837967372 0.000000 0.604E-09 + 12 -154.2959458521 0.000000 0.135E-09 -154.1837967388 0.000000 0.186E-09 + 13 -154.2959458525 0.000000 0.283E-10 -154.1837967394 0.000000 0.594E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 55.036148 GB ] [ VIRT MEM : 60.940765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71971.302999 s ] [ CPU TIME: 5053404.446687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.359013 GB ] [ VIRT MEM : 53.992508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71972.186338 s ] [ CPU TIME: 5053411.757063 s ] <<<<< .. + +* Energy of state 1 -154.2959458524841 +* S^2 of state 1 0.3354379301660894E-11 +* Energy of state 2 -154.1837967393726 +* S^2 of state 2 0.1327894691190767E-11 +* Saved determinants 6055336 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.023947 0.9766132 + # Total weight 1.023947 1.928164 + +.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72125.716521 s ] [ CPU TIME: 5055275.128335 s ] <<<<< .. + +* Number of generators 5912920 + +.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72125.729609 s ] [ CPU TIME: 5055276.056003 s ] <<<<< .. + +* Number of selectors 5912920 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2959458524841 +* PT2 Energy denominator -154.1837967393726 + +.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72133.693266 s ] [ CPU TIME: 5055536.734033 s ] <<<<< .. + +* Number of generators 1527723 + +.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72133.696672 s ] [ CPU TIME: 5055536.737374 s ] <<<<< .. + +* Number of selectors 1527723 +* Number of comb teeth 100 +* pt2_n_tasks_max 153 +* Number of tasks 1667351 +* Number of fragmented tasks 7720 +* Number of threads for PT2 58 +* Memory (Gb) 118.0888859041408 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3903536194 0.731E-03 0.5867172361 0.0164312292 2975.1521 + 4 -154.3915836616 0.135E-02 0.5945679440 0.0166151919 3478.3761 + 5 -154.3917551751 0.104E-02 0.5947586871 0.0166742902 3679.9133 + 6 -154.3922238267 0.989E-03 0.5974259004 0.0167591512 4521.0621 + 8 -154.3920963424 0.728E-03 0.5967539414 0.0167352774 4600.5019 + 9 -154.3923427743 0.692E-03 0.5986840194 0.0167635423 4913.8988 + 11 -154.3920431609 0.564E-03 0.5970990484 0.0167082207 5150.2292 + 12 -154.3918960540 0.526E-03 0.5959393661 0.0166852840 5368.2639 + 14 -154.3922068332 0.542E-03 0.5970083621 0.0167660502 5839.5137 + 15 -154.3921673024 0.506E-03 0.5973977747 0.0167446779 6232.6132 + 19 -154.3919552476 0.413E-03 0.5967713014 0.0166964494 6802.1444 + 22 -154.3918418955 0.406E-03 0.5956515205 0.0166884063 6908.7261 + 23 -154.3917048695 0.422E-03 0.5947635071 0.0166679900 6988.4466 + 24 -154.3916182757 0.413E-03 0.5942187918 0.0166535820 7278.5694 + 27 -154.3916217274 0.370E-03 0.5935428402 0.0166689071 7666.3970 + 28 -154.3915712341 0.360E-03 0.5932044023 0.0166622824 7964.5673 + 29 -154.3915108879 0.347E-03 0.5929932220 0.0166480523 8390.1852 + 32 -154.3915168707 0.318E-03 0.5930164860 0.0166488949 8777.8660 + 33 -154.3915036710 0.308E-03 0.5930567851 0.0166457100 8974.6788 + 34 -154.3915225658 0.299E-03 0.5932405244 0.0166464617 9139.0939 + 36 -154.3914797411 0.300E-03 0.5930050298 0.0166385435 9141.0682 + 37 -154.3914303896 0.283E-03 0.5926110672 0.0166320127 9554.7665 + 41 -154.3914912589 0.284E-03 0.5930013012 0.0166436615 9932.9508 + 43 -154.3913404586 0.295E-03 0.5921217650 0.0166168787 10023.9820 + 44 -154.3913135531 0.289E-03 0.5919993411 0.0166117988 10243.4192 + 45 -154.3913265963 0.278E-03 0.5922321925 0.0166091248 10247.0451 + 46 -154.3913533218 0.273E-03 0.5924875784 0.0166115171 10535.6569 + 48 -154.3914533524 0.275E-03 0.5933800772 0.0166215383 10578.2712 + 50 -154.3913221509 0.281E-03 0.5926959228 0.0165971414 10684.9689 + 51 -154.3913184426 0.282E-03 0.5928365264 0.0165933157 11113.6473 + 53 -154.3913534128 0.273E-03 0.5930527067 0.0165972412 11124.7976 + 54 -154.3914005331 0.265E-03 0.5933724506 0.0166033575 11279.9959 + 58 -154.3913409903 0.247E-03 0.5927514835 0.0165997020 11297.6525 + 59 -154.3913742386 0.245E-03 0.5930754086 0.0166030916 11309.8198 + 60 -154.3913485184 0.239E-03 0.5928969442 0.0165993248 11428.2310 + 61 -154.3912814185 0.244E-03 0.5925203313 0.0165868542 11455.9763 + 62 -154.3912383719 0.244E-03 0.5923055598 0.0165790029 11767.4189 + 68 -154.3912088666 0.258E-03 0.5921575661 0.0165735196 11887.6503 + 69 -154.3912314769 0.258E-03 0.5923848512 0.0165754459 11970.9893 + 70 -154.3912421841 0.254E-03 0.5924037082 0.0165774879 12075.3050 + 71 -154.3912988741 0.257E-03 0.5927944983 0.0165856697 12125.9490 + 72 -154.3913154914 0.254E-03 0.5928359127 0.0165902721 12394.8701 + 77 -154.3912451552 0.236E-03 0.5924206965 0.0165783940 12613.5846 + 78 -154.3912366741 0.234E-03 0.5923989986 0.0165758218 12734.1178 + 79 -154.3912118683 0.234E-03 0.5921989241 0.0165728115 12804.3981 + 80 -154.3912029348 0.231E-03 0.5921497112 0.0165706171 12871.9226 + 82 -154.3912108404 0.236E-03 0.5922462055 0.0165709770 12991.7308 + 83 -154.3912236735 0.233E-03 0.5923320646 0.0165731122 13040.8361 + 84 -154.3912524563 0.232E-03 0.5924235754 0.0165803387 13092.9329 + 86 -154.3912776141 0.228E-03 0.5925135837 0.0165860752 13382.8259 + 87 -154.3913138527 0.228E-03 0.5926594568 0.0165938759 13392.0650 + 88 -154.3912777623 0.228E-03 0.5924325072 0.0165875839 13413.3926 + 89 -154.3913181982 0.229E-03 0.5926608610 0.0165951558 13576.9487 + 91 -154.3912517062 0.226E-03 0.5923330009 0.0165821629 13827.6036 + 92 -154.3912545927 0.224E-03 0.5923127537 0.0165830851 13828.9570 + 93 -154.3912546743 0.222E-03 0.5922460458 0.0165840590 13905.2681 + 96 -154.3913698342 0.227E-03 0.5930011779 0.0166021566 14045.5962 + 97 -154.3913426043 0.226E-03 0.5928136232 0.0165980363 14221.7988 + 103 -154.3913614961 0.215E-03 0.5928189942 0.0166043311 14457.9570 + 104 -154.3913985056 0.216E-03 0.5930084221 0.0166118018 14571.1694 + 110 -154.3914878183 0.212E-03 0.5934430258 0.0166287435 14671.1476 + 112 -154.3915192146 0.211E-03 0.5936935835 0.0166322592 14707.5197 + 113 -154.3915250970 0.209E-03 0.5937745841 0.0166325462 14999.6968 + 115 -154.3915294754 0.207E-03 0.5937143681 0.0166358384 15024.3614 + 118 -154.3915658903 0.207E-03 0.5938826878 0.0166429966 15040.3847 + 119 -154.3915473871 0.206E-03 0.5937372356 0.0166401636 15232.8951 + 122 -154.3915451592 0.204E-03 0.5937527867 0.0166390254 15421.3994 + 123 -154.3915663151 0.205E-03 0.5938715483 0.0166431543 15511.9445 + 124 -154.3915569751 0.204E-03 0.5938116088 0.0166417290 15639.3914 + 125 -154.3915543226 0.202E-03 0.5937923281 0.0166413243 15658.8273 + 126 -154.3915701083 0.201E-03 0.5938579544 0.0166443548 15800.5248 + 127 -154.3915616040 0.200E-03 0.5937757214 0.0166435124 15984.3422 + 129 -154.3915477451 0.197E-03 0.5937049960 0.0166413986 16229.4567 + 137 -154.3916078805 0.192E-03 0.5941008229 0.0166501670 16318.9361 + 138 -154.3915915445 0.191E-03 0.5940201134 0.0166469160 16457.2963 + 141 -154.3915825980 0.188E-03 0.5940137234 0.0166445500 16462.9791 + 142 -154.3915667295 0.187E-03 0.5939119876 0.0166418551 16653.6115 + 145 -154.3916256908 0.190E-03 0.5942090573 0.0166541646 16917.0495 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89068.528522 s ] [ CPU TIME: 6033630.695744 s ] <<<<< .. + +* Number of generators 4400227 + +.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89068.537842 s ] [ CPU TIME: 6033630.704988 s ] <<<<< .. + +* Number of selectors 4400227 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4834450 +* Number of fragmented tasks 12991 +* Number of threads for PT2 58 +* Memory (Gb) 118.2380363802984 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2805946876 0.240E-02 0.6018538263 0.0167333458 5347.1412 + 4 -154.2803725264 0.166E-02 0.6020819191 0.0166495347 6309.7157 + 5 -154.2789381069 0.200E-02 0.5928112633 0.0164144631 6683.4232 + 6 -154.2792005874 0.162E-02 0.5950985178 0.0164516607 7407.9958 + 7 -154.2785277751 0.153E-02 0.5915346925 0.0163228605 7811.9958 + 8 -154.2778386841 0.151E-02 0.5869000341 0.0162193854 7969.7961 + 9 -154.2779695896 0.135E-02 0.5875755903 0.0162445430 9040.2731 + 11 -154.2774407223 0.114E-02 0.5846345409 0.0161409193 9173.5494 + 12 -154.2773072095 0.104E-02 0.5835624442 0.0161264434 10077.2569 + 14 -154.2768735832 0.105E-02 0.5806379596 0.0160598703 12135.7779 + 20 -154.2766318912 0.761E-03 0.5782239601 0.0160472859 13087.7658 + 27 -154.2762333674 0.638E-03 0.5761403267 0.0159748617 15213.4101 + 29 -154.2762166408 0.596E-03 0.5759218904 0.0159731004 15452.0068 + 32 -154.2761821321 0.536E-03 0.5757205263 0.0159661115 16431.1789 + 35 -154.2761792725 0.491E-03 0.5758280004 0.0159647049 16781.9175 + 39 -154.2764670136 0.483E-03 0.5774024472 0.0160184648 16820.2046 + 40 -154.2764189251 0.474E-03 0.5771649631 0.0160094502 16863.8276 + 41 -154.2763887451 0.457E-03 0.5769952777 0.0160033913 17301.4525 + 42 -154.2763829815 0.446E-03 0.5768730177 0.0160041732 17703.7142 + 43 -154.2764433633 0.440E-03 0.5772324065 0.0160150235 18096.3212 + 44 -154.2765010213 0.433E-03 0.5775829469 0.0160255051 18551.8134 + 47 -154.2766960209 0.467E-03 0.5788730518 0.0160551927 19187.1142 + 49 -154.2767164547 0.459E-03 0.5789859577 0.0160582527 19473.1065 + 51 -154.2768073585 0.448E-03 0.5795467095 0.0160738578 19689.5970 + 56 -154.2768271464 0.427E-03 0.5798078754 0.0160718375 21150.1255 + 63 -154.2769140969 0.384E-03 0.5804397087 0.0160852451 21887.1605 + 68 -154.2767829117 0.368E-03 0.5798684407 0.0160568226 21934.7979 + 70 -154.2767442003 0.368E-03 0.5796720720 0.0160494852 21962.3252 + 71 -154.2767667514 0.364E-03 0.5797988675 0.0160528985 22271.9381 + 74 -154.2768396272 0.356E-03 0.5803837011 0.0160603505 23765.8584 + 79 -154.2767444939 0.339E-03 0.5799237785 0.0160415771 24183.9256 + 84 -154.2767098268 0.315E-03 0.5796218686 0.0160375982 24346.6153 + 85 -154.2766840163 0.313E-03 0.5794570937 0.0160327382 24500.4600 + 87 -154.2766363914 0.312E-03 0.5792319575 0.0160222987 24665.3891 + 93 -154.2765657183 0.296E-03 0.5788948548 0.0160066632 24837.6855 + 96 -154.2765513781 0.288E-03 0.5789745254 0.0159996453 25002.6189 + 97 -154.2765186149 0.287E-03 0.5787635411 0.0159947900 25314.0966 + 98 -154.2765295638 0.285E-03 0.5789112493 0.0159948285 25491.6565 + 101 -154.2765403695 0.277E-03 0.5789471703 0.0159974039 25861.5044 + 104 -154.2765589184 0.265E-03 0.5789658988 0.0160032678 27014.0453 + 113 -154.2765574562 0.254E-03 0.5787874372 0.0160063392 27392.2149 + 119 -154.2765850468 0.248E-03 0.5791204481 0.0160073931 27957.3936 + 122 -154.2766206308 0.244E-03 0.5793230017 0.0160133034 28022.3203 + 124 -154.2766250583 0.241E-03 0.5794177328 0.0160127108 28084.8328 + 125 -154.2766212355 0.239E-03 0.5793657562 0.0160127665 28432.9938 + 126 -154.2766130091 0.237E-03 0.5792779853 0.0160124407 28816.5003 + 129 -154.2766958829 0.230E-03 0.5798159565 0.0160255139 29198.7226 + 132 -154.2767197203 0.227E-03 0.5799409274 0.0160297493 29224.0334 + 134 -154.2766956316 0.223E-03 0.5797624726 0.0160263925 29238.2800 + 135 -154.2766896694 0.221E-03 0.5796826244 0.0160267462 29566.0372 + 136 -154.2766899312 0.220E-03 0.5796593744 0.0160272979 29918.5248 + 139 -154.2767596648 0.219E-03 0.5800087406 0.0160417333 30695.4626 + 145 -154.2768192056 0.213E-03 0.5804240084 0.0160504379 30774.1084 + 147 -154.2768529866 0.212E-03 0.5805797508 0.0160570722 30971.5371 + 148 -154.2768524694 0.210E-03 0.5805784719 0.0160566773 31081.1100 + 150 -154.2768359746 0.208E-03 0.5804731129 0.0160540655 31534.5759 + 153 -154.2768736171 0.205E-03 0.5807490245 0.0160590610 31542.9742 + 154 -154.2768720852 0.204E-03 0.5807945011 0.0160577491 31640.3127 + 155 -154.2768696507 0.203E-03 0.5807637231 0.0160575505 31718.9244 + 156 -154.2768547976 0.202E-03 0.5806867747 0.0160547337 32136.8822 + 158 -154.2768579276 0.198E-03 0.5806981273 0.0160551976 32218.3051 + 159 -154.2768627047 0.197E-03 0.5806797830 0.0160571517 32277.3561 + 160 -154.2768548058 0.196E-03 0.5806430634 0.0160554759 33077.6136 + 168 -154.2768451629 0.195E-03 0.5804768913 0.0160559191 33621.7442 + 171 -154.2768197485 0.195E-03 0.5803529862 0.0160512347 33880.5778 + 174 -154.2767674241 0.195E-03 0.5800153009 0.0160425818 33965.1595 + 176 -154.2767314850 0.196E-03 0.5798044757 0.0160365953 34116.9031 + 179 -154.2767313386 0.196E-03 0.5797929239 0.0160373512 34228.6439 + 181 -154.2767490112 0.195E-03 0.5799661644 0.0160387571 34372.9687 + 182 -154.2767534788 0.195E-03 0.5799817356 0.0160395669 34592.0350 + 186 -154.2767706613 0.193E-03 0.5801401089 0.0160417723 34890.2731 + 189 -154.2767448093 0.191E-03 0.5800674212 0.0160355385 34955.5189 + 190 -154.2767761432 0.192E-03 0.5802691592 0.0160408134 35230.1750 + 191 -154.2767522271 0.191E-03 0.5801227832 0.0160367441 35255.8223 + 192 -154.2767571103 0.190E-03 0.5802114077 0.0160362664 35325.0691 + 194 -154.2767548316 0.188E-03 0.5802382043 0.0160347321 35462.2749 + 195 -154.2767533545 0.187E-03 0.5801957313 0.0160353622 35528.6727 + 196 -154.2767542539 0.186E-03 0.5802236746 0.0160353342 36413.6754 + 207 -154.2768324873 0.184E-03 0.5807414445 0.0160474547 36842.2993 + 208 -154.2768310983 0.183E-03 0.5807354251 0.0160472052 36856.8407 + 214 -154.2768286106 0.179E-03 0.5807606026 0.0160462379 36884.0492 + 215 -154.2768441574 0.179E-03 0.5808213041 0.0160498253 36936.0063 + 216 -154.2768494935 0.178E-03 0.5808368612 0.0160512230 37060.4258 +========== ================= =========== =============== =============== ================= + n_d = 8563538 + Using pt2-matching weight in selection + # PT2 weight 1.023947 0.9766132 + # Total weight 1.023947 1.928164 + +.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126161.907959 s ] [ CPU TIME: 8177035.760884 s ] <<<<< .. + +* Number of generators 5912920 + +.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126161.920415 s ] [ CPU TIME: 8177035.773256 s ] <<<<< .. + +* Number of selectors 5912920 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.097005 0.9115729 + # Total weight 1.097005 1.799753 +* Correlation ratio 0.8642278649639807 + +Summary at N_det = 6055336 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29594585 -154.18379674 +# Excit. (au) 0.00000000 0.11214911 +# Excit. (eV) 0.00000000 3.05173400 +# PT2 -0.09567604 0.00018831 -0.09305161 0.00017737 +# rPT2 -0.09410878 0.00018523 -0.09158173 0.00017457 +# +# E+PT2 -154.39162189 0.00018831 -154.27684835 0.00017737 +# E+rPT2 -154.39005463 0.00018523 -154.27537847 0.00017457 +# Excit. (au) 0.00000000 0.00026631 0.11477355 0.00025869 +# Excit. (eV) 0.00000000 0.00724668 3.12314853 0.00703937 +# ============ ============================= ============================= + + N_det = 6055336 + N_states = 2 + N_sop = 387788 + + * State 1 + < S^2 > = 3.354379301660894E-012 + E = -154.295945852484 + Variance = 0.594187104131730 + PT norm = 0.129049407249607 + PT2 = -9.567604142659536E-002 + rPT2 = -9.410877742060152E-002 + E+PT2 = -154.391621893911 +/- 1.883098874398568E-004 + E+rPT2 = -154.390054629905 +/- 1.852251934646815E-004 + + * State 2 + < S^2 > = 1.327894691190767E-012 + E = -154.183796739373 + Variance = 0.580877816258123 + PT norm = 0.126688231398387 + PT2 = -9.305160668888021E-002 + rPT2 = -9.158172837626338E-002 + E+PT2 = -154.276848346061 +/- 1.773723038734371E-004 + E+rPT2 = -154.275378467749 +/- 1.745704639912505E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.112149113111570 3.05173399984986 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.114773547849286 3.12314853445705 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.114676162155916 3.12049853372760 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.147964352014 + Vee = 148.830011401199 + Vecp = 0.000000000000000E+000 + T = 154.183435461715 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.313605491956 + Vee = 148.225672315263 + Vecp = 0.000000000000000E+000 + T = 154.065564800705 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1044 -154.40184661 + -0.1168 -154.40192054 + -0.1361 -154.39746378 + -0.1692 -154.39445192 + -0.2219 -154.39295481 + -0.2955 -154.39403140 + -0.3902 -154.39633580 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1024 -154.28833250 0.11351411 3.08887752 + -0.1169 -154.28330762 0.11861291 3.22762303 + -0.1371 -154.28058284 0.11688095 3.18049383 + -0.1700 -154.27744898 0.11700294 3.18381337 + -0.2211 -154.27732626 0.11562856 3.14641455 + -0.2922 -154.27875967 0.11527173 3.13670475 + -0.3888 -154.28162191 0.11471389 3.12152523 + =========== =================== =================== =================== + +* Number of unique beta determinants 1069535 +* Number of unique alpha determinants 1069535 + +.. >>>>> [ RES MEM : 58.051479 GB ] [ VIRT MEM : 65.484776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132432.386855 s ] [ CPU TIME: 8603504.173235 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14618878 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.26853334903717 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2959458578 0.000000 0.265E-02 -154.1837967399 0.000000 0.205E-02 + 2 -154.3077857183 0.000000 0.404E-03 -154.1931045429 0.000000 0.231E-03 + 3 -154.3082078661 0.000000 0.534E-04 -154.1933874259 0.000000 0.407E-04 + 4 -154.3083171493 0.000000 0.857E-05 -154.1934491176 0.000000 0.292E-05 + 5 -154.3083498087 0.000000 0.308E-05 -154.1934596628 0.000000 0.586E-06 + 6 -154.3083617037 0.000000 0.138E-05 -154.1934614653 0.000000 0.141E-06 + 7 -154.3083650439 0.000000 0.340E-06 -154.1934619218 0.000000 0.391E-07 + 8 -154.3083658813 0.000000 0.110E-06 -154.1934620532 0.000000 0.131E-07 + 9 -154.3083661667 0.000000 0.307E-07 -154.1934620924 0.000000 0.518E-08 + 10 -154.3083662619 0.000000 0.658E-08 -154.1934621070 0.000000 0.194E-08 + 11 -154.3083662809 0.000000 0.152E-08 -154.1934621125 0.000000 0.658E-09 + 12 -154.3083662849 0.000000 0.327E-09 -154.1934621143 0.000000 0.238E-09 + 13 -154.3083662858 0.000000 0.676E-10 -154.1934621150 0.000000 0.765E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 73.667278 GB ] [ VIRT MEM : 81.755264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213554.075674 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 57.547337 GB ] [ VIRT MEM : 64.981323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213555.992268 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3083662858283 +* S^2 of state 1 0.7934453113845518E-11 +* Energy of state 2 -154.1934621149632 +* S^2 of state 2 0.5654404780044488E-10 +* Saved determinants 14618878 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.097005 0.9115729 + # Total weight 1.097005 1.785764 + +.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213946.052519 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14281735 + +.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213946.083735 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14281735 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3083662858283 +* PT2 Energy denominator -154.1934621149632 + +.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213964.710799 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 4303625 + +.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213964.719987 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 4303625 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4597663 +* Number of fragmented tasks 8346 +* Number of threads for PT2 22 +* Memory (Gb) 104.0538229933009 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3923843924 0.208E-02 0.5352197858 0.0142023106 8939.8338 + 4 -154.3923423614 0.133E-02 0.5371247044 0.0141489865 10329.9493 + 5 -154.3937508520 0.182E-02 0.5459388135 0.0143687415 11254.8775 + 6 -154.3933655033 0.152E-02 0.5437885646 0.0142990768 12672.6985 + 7 -154.3934353452 0.127E-02 0.5447190170 0.0142962033 14181.4659 + 8 -154.3932392034 0.110E-02 0.5434906739 0.0142609793 15959.7607 + 9 -154.3931062379 0.966E-03 0.5432055995 0.0142322453 16768.3141 + 10 -154.3932019533 0.887E-03 0.5435380039 0.0142530972 16895.1384 + 11 -154.3933849721 0.837E-03 0.5435823752 0.0143068706 17211.0439 + 12 -154.3935236727 0.774E-03 0.5444435089 0.0143289570 18432.9169 + 13 -154.3934107554 0.727E-03 0.5438365775 0.0143060138 18464.3642 + 14 -154.3935061647 0.679E-03 0.5444076666 0.0143228906 19810.3610 + 15 -154.3934569937 0.633E-03 0.5441025798 0.0143139510 20383.0427 + 17 -154.3932826322 0.560E-03 0.5434826874 0.0142774934 20482.7804 + 18 -154.3932185028 0.539E-03 0.5431549216 0.0142663967 21525.2009 + 19 -154.3933439594 0.525E-03 0.5436389558 0.0142944243 22146.2405 + 20 -154.3931620884 0.535E-03 0.5425019711 0.0142652508 23553.1353 + 22 -154.3929913524 0.513E-03 0.5412118313 0.0142436911 24067.1267 + 23 -154.3931177346 0.523E-03 0.5422277407 0.0142606038 24338.4974 + 24 -154.3929590222 0.526E-03 0.5414558698 0.0142289688 25268.0762 + 26 -154.3928750709 0.486E-03 0.5408251584 0.0142192178 25386.6700 + 27 -154.3928437676 0.469E-03 0.5405474971 0.0142172274 26185.9767 + 28 -154.3927209497 0.468E-03 0.5397712107 0.0142000051 26995.5464 + 29 -154.3925125034 0.494E-03 0.5382955950 0.0141707841 27749.9499 + 30 -154.3926076642 0.487E-03 0.5390026957 0.0141847176 28585.8371 + 31 -154.3925493744 0.474E-03 0.5386048392 0.0141764868 28862.2718 + 32 -154.3925519889 0.459E-03 0.5387696956 0.0141723007 29977.4293 + 34 -154.3927730497 0.488E-03 0.5399381872 0.0142144780 30981.0949 + 35 -154.3929122522 0.481E-03 0.5407673205 0.0142388485 31211.2717 + 36 -154.3929291076 0.468E-03 0.5410637726 0.0142356782 31468.8580 + 37 -154.3928357567 0.463E-03 0.5405881427 0.0142172846 32095.3070 + 39 -154.3927035177 0.453E-03 0.5396191467 0.0141987639 32104.0199 + 40 -154.3927680439 0.446E-03 0.5398996633 0.0142130079 32699.2119 + 41 -154.3928199328 0.434E-03 0.5401285986 0.0142239211 33485.3773 + 42 -154.3928979010 0.431E-03 0.5405325995 0.0142393803 33811.5171 + 43 -154.3930282310 0.441E-03 0.5412358328 0.0142643016 34841.3819 + 44 -154.3929365180 0.439E-03 0.5408363064 0.0142448907 35249.1158 + 46 -154.3928176624 0.425E-03 0.5399846905 0.0142276098 35808.9790 + 48 -154.3928289260 0.416E-03 0.5400390708 0.0142296636 35813.6480 + 49 -154.3928131655 0.408E-03 0.5399435151 0.0142273288 36033.2306 + 50 -154.3926994146 0.415E-03 0.5392279336 0.0142085150 36647.2828 + 51 -154.3927258951 0.408E-03 0.5394774653 0.0142101360 36727.2602 + 52 -154.3926525330 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0.5403239217 0.0141926324 70837.1908 + 257 -154.3927698161 0.165E-03 0.5406584022 0.0141995607 71032.4698 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285034.144406 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10005030 + +.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285034.166639 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10005030 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10454754 +* Number of fragmented tasks 13548 +* Number of threads for PT2 21 +* Memory (Gb) 99.92369167543947 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= diff --git a/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.scf.out new file mode 100644 index 0000000..777de01 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.scf.out @@ -0,0 +1,528 @@ +Date: 09/02/2021 08:42:07 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.188:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001310 s ] [ CPU TIME: 0.062667 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057426 s ] [ CPU TIME: 0.063611 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060975 s ] [ CPU TIME: 0.064322 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070597 s ] [ CPU TIME: 0.065360 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071070 s ] [ CPU TIME: 0.065685 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090553 s ] [ CPU TIME: 0.133934 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097633 s ] [ CPU TIME: 0.485181 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106105 s ] [ CPU TIME: 0.933559 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121053 s ] [ CPU TIME: 1.883471 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125719 s ] [ CPU TIME: 2.179768 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141980 s ] [ CPU TIME: 3.251049 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144508 s ] [ CPU TIME: 3.418276 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147071 s ] [ CPU TIME: 3.587801 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163401 s ] [ CPU TIME: 4.663263 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175476 s ] [ CPU TIME: 5.470155 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021477 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206360 s ] [ CPU TIME: 7.526984 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208975 s ] [ CPU TIME: 7.701795 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341976 s ] [ CPU TIME: 16.463020 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.342590 s ] [ CPU TIME: 16.503428 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.343164 s ] [ CPU TIME: 16.540524 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.378696 s ] [ CPU TIME: 18.845171 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.400906 s ] [ CPU TIME: 20.300112 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.401639 s ] [ CPU TIME: 20.348584 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 7986.55173100000 s + wall time : 127.357456922531 s ( x 62.7097299521146 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.786297 GB ] [ VIRT MEM : 13.399563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.294162 s ] [ CPU TIME: 8188.766525 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.315334 s ] [ CPU TIME: 8190.286247 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.315715 s ] [ CPU TIME: 8190.314356 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.109813 s ] [ CPU TIME: 8221.750661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.110082 s ] [ CPU TIME: 8221.771208 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.803246 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.653248 s ] [ CPU TIME: 8404.417469 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.804268 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.663864 s ] [ CPU TIME: 8405.179871 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.671616 s ] [ CPU TIME: 8405.736475 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.672253 s ] [ CPU TIME: 8405.782238 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.672845 s ] [ CPU TIME: 8405.824838 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.445801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.673175 s ] [ CPU TIME: 8405.847859 s ] <<<<< .. + + Energy of the guess = -138.866033271823 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1 + 2 -153.5182735708 -0.8844033063 0.1676351297 0.0000000000 2 + 3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3 + 4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4 + 5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5 + 6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6 + 7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7 + 8 -153.6969169079 -0.0000000518 0.0001136963 0.0000000000 8 + 9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9 + 10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10 + 11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0 + 12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1 + 13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0 + 14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1 + 15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0 + 16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.828125 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.967886 s ] [ CPU TIME: 11883.813369 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2460109320 + 2 -11.2455333228 + 3 -11.2443899430 + 4 -11.2439083127 + 5 -1.1590198993 + 6 -0.9129405579 + 7 -0.8289431343 + 8 -0.7039360821 + 9 -0.6981604857 + 10 -0.5556935537 + 11 -0.5394438678 + 12 -0.4756103243 + 13 -0.4603117856 + 14 -0.2756273917 + 15 0.0310394387 + 16 0.0356345206 + 17 0.0370091339 + 18 0.0482620304 + 19 0.0615647772 + 20 0.0975066395 + 21 0.1011952371 + 22 0.1085496192 + 23 0.1132010892 + 24 0.1179449084 + 25 0.1183195302 + 26 0.1298475591 + 27 0.1312849655 + 28 0.1374001348 + 29 0.1390505819 + 30 0.1417884720 + 31 0.1421717857 + 32 0.1642899970 + 33 0.2098584021 + 34 0.2197976446 + 35 0.2447383651 + 36 0.2536110898 + 37 0.2658878520 + 38 0.2741690332 + 39 0.2790669119 + 40 0.2827884421 + 41 0.3000609983 + 42 0.3079732161 + 43 0.3310684869 + 44 0.3315719510 + 45 0.3406205985 + 46 0.3425203673 + 47 0.3431692928 + 48 0.3562771105 + 49 0.3699915760 + 50 0.3952067673 + 51 0.3981612298 + 52 0.4047569310 + 53 0.4082351011 + 54 0.4209828656 + 55 0.4212876431 + 56 0.4432887733 + 57 0.4528231879 + 58 0.4745170045 + 59 0.4884107851 + 60 0.4896250003 + 61 0.4904208495 + 62 0.4970702852 + 63 0.5047387627 + 64 0.5134734743 + 65 0.5165800553 + 66 0.5406595399 + 67 0.5421223596 + 68 0.5534153051 + 69 0.5694914070 + 70 0.5732116685 + 71 0.5835852477 + 72 0.6055475250 + 73 0.6060131505 + 74 0.6504990648 + 75 0.6534071533 + 76 0.7011380377 + 77 0.7243284794 + 78 0.7291671880 + 79 0.7369818089 + 80 0.7450654866 + 81 0.7555071044 + 82 0.7620449523 + 83 0.7806121372 + 84 0.8099064861 + 85 0.8476308838 + 86 0.8683921219 + 87 0.8972626158 + 88 0.9205823448 + 89 0.9265448390 + 90 0.9309681209 + 91 0.9331782320 + 92 0.9418986176 + 93 0.9424717992 + 94 0.9458515026 + 95 0.9512934276 + 96 0.9881820442 + 97 1.0011434467 + 98 1.0251071103 + 99 1.0366570861 + 100 1.0389121730 + 101 1.0453307516 + 102 1.0593573021 + 103 1.0601943723 + 104 1.0607848955 + 105 1.1124267855 + 106 1.1144281316 + 107 1.1180682020 + 108 1.1184187766 + 109 1.1381679761 + 110 1.1468668432 + 111 1.1747418281 + 112 1.1790935460 + 113 1.1931089218 + 114 1.1942259409 + 115 1.2359553629 + 116 1.2447571903 + 117 1.2593213973 + 118 1.2596322792 + 119 1.2621279970 + 120 1.2769118354 + 121 1.2890490697 + 122 1.3421481879 + 123 1.3629320248 + 124 1.3845305705 + 125 1.4153075849 + 126 1.4185455568 + 127 1.4268516445 + 128 1.4473291026 + 129 1.4699297575 + 130 1.4897973475 + 131 1.5317677987 + 132 1.5447059961 + 133 1.5590195257 + 134 1.5807462045 + 135 1.6289916219 + 136 1.6379553047 + 137 1.6827293087 + 138 1.7038335398 + 139 1.7140416592 + 140 1.7359023502 + 141 1.7457061458 + 142 1.7960631189 + 143 1.8097705380 + 144 1.8180478982 + 145 1.8188567700 + 146 1.8511140735 + 147 1.8519902397 + 148 1.8843203384 + 149 1.9186546643 + 150 1.9216836106 + 151 1.9549694209 + 152 1.9799621275 + 153 1.9805139910 + 154 1.9927706425 + 155 1.9978847882 + 156 2.0598767458 + 157 2.0677756850 + 158 2.0786578608 + 159 2.0963804117 + 160 2.1076556179 + 161 2.1624529692 + 162 2.1928299053 + 163 2.2320507553 + 164 2.2491921616 + 165 2.2782759321 + 166 2.3410888515 + 167 2.3631013869 + 168 2.3791110960 + 169 2.3952648558 + 170 2.4189625920 + 171 2.4600755694 + 172 2.6384568112 + 173 2.7496249602 + 174 2.7720700068 + 175 2.8184951077 + 176 2.9760928669 + 177 2.9910136717 + 178 3.0060457589 + 179 3.0993361145 + 180 3.1275243744 + 181 3.1522823211 + 182 3.2007349932 + 183 3.2104732846 + 184 3.2123500605 + 185 3.2276108651 + 186 3.2711709868 + 187 3.3077633137 + 188 3.3232025720 + 189 3.3360309422 + 190 3.3586977642 + 191 3.4507289875 + 192 3.4764927669 + 193 3.5157198171 + 194 3.5203965510 + 195 3.5303947132 + 196 3.5397929634 + 197 3.5535479990 + 198 3.5792081174 + 199 3.5863553023 + 200 3.6150592590 + 201 3.6406707075 + 202 3.6524217865 + 203 3.7006354241 + 204 3.7426731222 + 205 3.7820371885 + 206 3.7903732217 + 207 3.7969271084 + 208 3.7980029218 + 209 3.8534560570 + 210 3.8898779176 + 211 3.8948314339 + 212 3.9176230778 + 213 3.9240701055 + 214 3.9518327168 + 215 3.9950609397 + 216 4.0524747994 + 217 4.0679638727 + 218 4.0756713719 + 219 4.0827420719 + 220 4.0933583860 + 221 4.1231116728 + 222 4.1822109189 + 223 4.1906681516 + 224 4.1997146383 + 225 4.2072941366 + 226 4.2079922410 + 227 4.2929512461 + 228 4.3157371246 + 229 4.3402333663 + 230 4.3695731828 + 231 4.3792035313 + 232 4.4659196252 + 233 4.5044388278 + 234 4.5678851558 + 235 4.5820862214 + 236 4.6273252563 + 237 4.6281362504 + 238 4.6376967129 + 239 4.6417017265 + 240 4.6829690940 + 241 4.8121610958 + 242 4.8420437720 + 243 4.9099703368 + 244 4.9112727276 + 245 5.0220797174 + 246 5.0292522025 + 247 5.0571537846 + 248 5.0749486296 + 249 5.0829800757 + 250 5.1353131902 + 251 5.1445718831 + 252 5.2033484079 + 253 5.2596322988 + 254 5.3927679543 + 255 5.4932528858 + 256 5.4994674255 + 257 5.5325781128 + 258 5.6923153119 + 259 5.7065785650 + 260 5.7455578568 + 261 5.7659823024 + 262 5.8383926447 + 263 6.0453529817 + 264 6.1020299082 + 265 6.1169000682 + 266 6.1943949038 + 267 6.4011176427 + 268 6.4018046272 + 269 6.7713322670 + 270 6.9557394221 + 271 6.9843777970 + 272 7.7069756185 + 273 14.8032558117 + 274 17.0745460871 + 275 17.5399868772 + 276 17.5742529832 +======== ================ + + +.. >>>>> [ RES MEM : 6.828846 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.990263 s ] [ CPU TIME: 11885.398520 s ] <<<<< .. + +* SCF energy -153.6969169886973 + +.. >>>>> [ RES MEM : 6.828861 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.600860 s ] [ CPU TIME: 11914.590005 s ] <<<<< .. + +Wall time: 0:03:13 + diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.cis.out new file mode 100644 index 0000000..bd7102c --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.cis.out @@ -0,0 +1,392 @@ +Date: 15/02/2021 08:43:02 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.32:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028700 s ] [ CPU TIME: 0.030100 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033462 s ] [ CPU TIME: 0.030671 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077806 s ] [ CPU TIME: 1.961014 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083419 s ] [ CPU TIME: 2.269975 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084036 s ] [ CPU TIME: 2.304241 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087438 s ] [ CPU TIME: 2.491679 s ] <<<<< .. + +* mo_num 276 + Read mo_coef +* N_int 5 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261767 s ] [ CPU TIME: 8.277896 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.262370 s ] [ CPU TIME: 8.318291 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288610 s ] [ CPU TIME: 9.976217 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290983 s ] [ CPU TIME: 10.133445 s ] <<<<< .. + + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037422 GB ] [ VIRT MEM : 4.975079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330314 s ] [ CPU TIME: 12.743598 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.384007 s ] [ CPU TIME: 16.300456 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.418488 s ] [ CPU TIME: 18.627237 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.425514 s ] [ CPU TIME: 18.982745 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.448939 s ] [ CPU TIME: 20.441352 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.455111 s ] [ CPU TIME: 20.842975 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.455847 s ] [ CPU TIME: 20.892860 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.048847 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.732418 s ] [ CPU TIME: 36.588113 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.747411 s ] [ CPU TIME: 37.583223 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049042 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.762717 s ] [ CPU TIME: 38.605335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.049046 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.783794 s ] [ CPU TIME: 40.012952 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8013.58630700000 s + wall time : 128.147578001022 s ( x 62.5340442012573 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.650829 GB ] [ VIRT MEM : 13.301067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.606424 s ] [ CPU TIME: 8034.563314 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 20.93750 % in 145.135946989059 s 13649.5410957336 MB + 36.56250 % in 256.674025058746 s 13707.1370162964 MB + 65.93750 % in 362.524712085724 s 13707.1572532654 MB + 90.62500 % in 453.059197902679 s 13707.1572341919 MB + Molecular integrals provided: + Size of MO map 13707.1572341919 MB + Number of MO integrals: 730632647 + cpu time : 32720.1629400000 s + wall time : 495.320844888687 s ( x 66.0585220219294 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.013996 s ] [ CPU TIME: 40850.309013 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.053476 s ] [ CPU TIME: 40850.310008 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.221603 s ] [ CPU TIME: 40861.811857 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.222520 s ] [ CPU TIME: 40861.876661 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.246452 s ] [ CPU TIME: 40863.558792 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.257062 s ] [ CPU TIME: 40864.300234 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.350401 s ] [ CPU TIME: 40870.910171 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.351881 s ] [ CPU TIME: 40871.014869 s ] <<<<< .. + + + !!!!!!!! WARNING !!!!!!!!! + Within the 1 determinants selected + and the 4 states requested + We did not find any state with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.353139 s ] [ CPU TIME: 40871.096977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.353412 s ] [ CPU TIME: 40871.116756 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.353689 s ] [ CPU TIME: 40871.136552 s ] <<<<< .. + +* Energy of state 1 -153.6941277827278 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.354797 s ] [ CPU TIME: 40871.213077 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 24.453571 GB ] [ VIRT MEM : 32.106777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.406277 s ] [ CPU TIME: 40874.796763 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 24.454075 GB ] [ VIRT MEM : 32.115734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.408338 s ] [ CPU TIME: 40874.942790 s ] <<<<< .. + +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.427189 s ] [ CPU TIME: 40876.268153 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.428735 s ] [ CPU TIME: 40876.377712 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 24.465206 GB ] [ VIRT MEM : 32.136063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.429796 s ] [ CPU TIME: 40876.445224 s ] <<<<< .. + +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.465912 GB ] [ VIRT MEM : 32.143532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.441277 s ] [ CPU TIME: 40877.212730 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 2621 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.451641 s ] [ CPU TIME: 40877.939781 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.451941 s ] [ CPU TIME: 40877.961165 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6941282799 0.000000 0.245E-02 -153.6160340583 1.000007 0.175E+02 + 2 -153.6969586751 0.000000 0.110E-03 -153.6617931514 1.997509 0.326E-01 + 3 -153.6971671665 0.000000 0.329E-04 -153.6794581291 1.999784 0.120E-02 + 4 -153.6972240794 0.000000 0.107E-04 -153.6809944622 1.999974 0.144E-03 + 5 -153.6972458120 0.000000 0.384E-05 -153.6813155466 1.999980 0.452E-04 + 6 -153.6972551181 0.000000 0.154E-05 -153.6814216080 1.999988 0.244E-04 + 7 -153.6972589713 0.000000 0.927E-06 -153.6814701283 1.999996 0.102E-04 + 8 -153.6972617410 0.000000 0.516E-06 -153.6814909723 1.999998 0.401E-05 + 9 -153.6972629873 0.000000 0.290E-06 -153.6814980173 1.999999 0.138E-05 + 10 -153.6972636783 0.000000 0.152E-06 -153.6815008266 2.000000 0.779E-06 + 11 -153.6972640121 0.000000 0.809E-07 -153.6815023414 2.000000 0.346E-06 + 12 -153.6972641601 0.000000 0.301E-07 -153.6815030137 2.000000 0.169E-06 + 13 -153.6972642292 0.000000 0.115E-07 -153.6815033137 2.000000 0.537E-07 + 14 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07 + 1 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07 + 2 -153.6972642599 0.000000 0.166E-08 -153.6815034557 2.000000 0.810E-08 + 3 -153.6972642640 0.000000 0.754E-09 -153.6815034760 2.000000 0.485E-08 + 4 -153.6972642657 0.000000 0.415E-09 -153.6815034846 2.000000 0.213E-08 + 5 -153.6972642664 0.000000 0.175E-09 -153.6815034886 2.000000 0.778E-09 + 6 -153.6972642668 0.000000 0.793E-10 -153.6815034901 2.000000 0.405E-09 + 7 -153.6972642669 0.000000 0.350E-10 -153.6815034908 2.000000 0.184E-09 + 8 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 669.701991 s ] [ CPU TIME: 42762.480093 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 669.702320 s ] [ CPU TIME: 42762.504906 s ] <<<<< .. + +* Energy of state 1 -153.6972642669982 +* S^2 of state 1 0.1426210827210124E-11 +* Energy of state 2 -153.6815034912276 +* S^2 of state 2 2.000000022441147 + N_det = 5241 + ****************************** + Energies of the states: + 1 -153.697264266998 + 2 -153.681503491228 + ****************************** + Excitation energies + 2 1.576077577061596E-002 +* Saved determinants 5241 +Wall time: 0:11:14 + diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fci.out new file mode 100644 index 0000000..4fef1ea --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fci.out @@ -0,0 +1,3142 @@ +Date: 08/02/2021 10:35:42 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.32:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001670 s ] [ CPU TIME: 0.159659 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003120 s ] [ CPU TIME: 0.222550 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014095 s ] [ CPU TIME: 0.702415 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015478 s ] [ CPU TIME: 0.762502 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034512 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 1.692835 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034569 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042023 s ] [ CPU TIME: 1.949304 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048668 s ] [ CPU TIME: 2.214599 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054388 s ] [ CPU TIME: 2.439367 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057880 s ] [ CPU TIME: 2.618220 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058655 s ] [ CPU TIME: 2.659826 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203281 s ] [ CPU TIME: 9.315433 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205994 s ] [ CPU TIME: 9.466104 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209207 s ] [ CPU TIME: 9.645600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211643 s ] [ CPU TIME: 9.783273 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8007.38446800000 s + wall time : 127.854841947556 s ( x 62.6287150805327 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.643753 GB ] [ VIRT MEM : 13.277710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.072307 s ] [ CPU TIME: 8012.659137 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 21.25000 % in 84.2419929504395 s 7451.47558593750 MB + 45.31250 % in 155.543114900589 s 7584.90454101562 MB + 70.31250 % in 211.809258937836 s 7526.09434509277 MB + 92.50000 % in 259.218871831894 s 7506.85142898560 MB + Molecular integrals provided: + Size of MO map 7486.89609909058 MB + Number of MO integrals: 390675566 + cpu time : 18327.8371030000 s + wall time : 276.238981962204 s ( x 66.3477579189301 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.155527 s ] [ CPU TIME: 26338.049997 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.157057 s ] [ CPU TIME: 26338.152718 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.182265 s ] [ CPU TIME: 26339.225649 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.182907 s ] [ CPU TIME: 26339.269672 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.516365 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.283942 s ] [ CPU TIME: 26342.962739 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.305141 s ] [ CPU TIME: 26344.374577 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.305772 s ] [ CPU TIME: 26344.418448 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.516689 GB ] [ VIRT MEM : 22.161880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.307749 s ] [ CPU TIME: 26344.554138 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.312445 s ] [ CPU TIME: 26344.854172 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.313035 s ] [ CPU TIME: 26344.894815 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.314391 s ] [ CPU TIME: 26344.986229 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.315028 s ] [ CPU TIME: 26345.030788 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.324815 s ] [ CPU TIME: 26345.682314 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.326355 s ] [ CPU TIME: 26345.787400 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.356732 s ] [ CPU TIME: 26347.848539 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.357403 s ] [ CPU TIME: 26347.893791 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.371768 s ] [ CPU TIME: 26348.868434 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.374156 s ] [ CPU TIME: 26349.030095 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.620256 s ] [ CPU TIME: 28548.584699 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.620888 s ] [ CPU TIME: 28548.630619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.621763 s ] [ CPU TIME: 28548.692708 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.622589 s ] [ CPU TIME: 28548.751753 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.622864 s ] [ CPU TIME: 28548.771818 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.623569 s ] [ CPU TIME: 28548.821736 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.634276 s ] [ CPU TIME: 28549.588282 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.634919 s ] [ CPU TIME: 28549.634380 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.636695 s ] [ CPU TIME: 28549.754221 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.637588 s ] [ CPU TIME: 28549.817809 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.638718 s ] [ CPU TIME: 28549.897873 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.639525 s ] [ CPU TIME: 28549.955720 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.640510 s ] [ CPU TIME: 28550.025817 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.641128 s ] [ CPU TIME: 28550.070436 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.741966 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.641430 s ] [ CPU TIME: 28550.091399 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6969169887 0.000000 0.273E-21 -153.6797741943 2.000000 0.408E-11 + 2 -153.6969169887 0.000000 0.564E-23 -153.6797741943 2.000000 0.367E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.474516 s ] [ CPU TIME: 28609.923544 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.475831 s ] [ CPU TIME: 28610.017480 s ] <<<<< .. + +* Energy of state 1 -153.6969169887086 +* S^2 of state 1 0.7181718192260523E-27 +* Energy of state 2 -153.6797741943432 +* S^2 of state 2 2.000000004615287 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.762066 s ] [ CPU TIME: 28621.923710 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.804377 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.762979 s ] [ CPU TIME: 28621.988559 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.766191 s ] [ CPU TIME: 28622.215819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.766740 s ] [ CPU TIME: 28622.254450 s ] <<<<< .. + +* Number of generators 768 + +.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.767016 s ] [ CPU TIME: 28622.274249 s ] <<<<< .. + +* Number of selectors 768 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6969169887086 +* PT2 Energy denominator -153.6797741943432 + +.. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.784066 s ] [ CPU TIME: 28623.479201 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.784338 s ] [ CPU TIME: 28623.498921 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079016390070319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.764309 GB ] [ VIRT MEM : 24.518917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.829491 s ] [ CPU TIME: 28626.007862 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444.746201 s ] [ CPU TIME: 29185.672964 s ] <<<<< .. + +* Number of generators 770 + +.. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444.746506 s ] [ CPU TIME: 29185.694982 s ] <<<<< .. + +* Number of selectors 770 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 770 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079396542161703 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1956475839 0.199 2.0966499988 0.1848223263 76.5189 + 312 -154.3252489711 0.450E-02 2.3772388518 0.2382157729 78.0364 + 315 -154.3257110112 0.446E-02 2.3780001416 0.2385260616 79.9369 + 322 -154.3262905127 0.440E-02 2.3788159773 0.2389315397 82.5290 + 340 -154.3255212022 0.428E-02 2.3773872002 0.2384437010 83.8479 + 360 -154.3245072176 0.417E-02 2.3748995801 0.2378637161 84.9829 + 368 -154.3250785473 0.410E-02 2.3775889060 0.2380698219 86.2719 + 379 -154.3250214943 0.403E-02 2.3781243713 0.2379196553 87.3101 + 380 -154.3247556415 0.403E-02 2.3775652397 0.2377553138 88.9669 + 389 -154.3250462852 0.397E-02 2.3777990990 0.2379681410 90.0535 + 390 -154.3251109311 0.396E-02 2.3779128176 0.2380003312 92.0701 + 404 -154.3253064280 0.386E-02 2.3787510687 0.2380370171 93.8815 + 442 -154.3264308058 0.365E-02 2.3809032575 0.2387466993 96.0659 + 453 -154.3262058349 0.360E-02 2.3801038685 0.2386384536 97.4619 + 457 -154.3260228573 0.360E-02 2.3799430363 0.2385167501 98.6559 + 471 -154.3261204406 0.353E-02 2.3801456369 0.2385491174 100.3321 + 481 -154.3261073078 0.349E-02 2.3798250777 0.2385676523 101.3951 + 497 -154.3256093549 0.342E-02 2.3788638249 0.2382029137 102.6792 + 516 -154.3259924870 0.333E-02 2.3795334791 0.2384093221 104.0021 + 524 -154.3257977839 0.331E-02 2.3792614904 0.2382870665 105.1092 + 526 -154.3259578187 0.330E-02 2.3795244431 0.2383914033 106.1229 + 538 -154.3253554100 0.328E-02 2.3788259615 0.2379586185 107.3129 + 543 -154.3257145793 0.325E-02 2.3794183957 0.2381863162 108.8799 + 570 -154.3266007100 0.315E-02 2.3804306814 0.2388336054 109.9449 + 585 -154.3257777022 0.314E-02 2.3790736643 0.2383351337 111.1049 + 595 -154.3259341474 0.311E-02 2.3791878387 0.2384348782 112.3299 + 603 -154.3260554720 0.308E-02 2.3792308916 0.2385359316 114.0597 + 607 -154.3260069549 0.307E-02 2.3790911534 0.2384912745 115.3419 + 651 -154.3252144638 0.295E-02 2.3771781766 0.2379705789 116.6699 + 663 -154.3254611815 0.292E-02 2.3773749874 0.2381737268 118.0969 + 673 -154.3258441954 0.289E-02 2.3779603557 0.2384210152 119.3729 + 687 -154.3251353739 0.288E-02 2.3764859934 0.2380216671 120.5998 + 709 -154.3248708461 0.283E-02 2.3761609721 0.2377996165 121.8113 + 733 -154.3249954793 0.278E-02 2.3763374182 0.2378844821 123.0109 + 739 -154.3253914282 0.276E-02 2.3769937392 0.2381516940 124.0255 + 759 -154.3249625261 0.274E-02 2.3766241207 0.2378547896 125.2104 + 769 -154.3232320094 0.00 2.3728960613 0.2367858805 125.7340 +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.804377 + +.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.556042 s ] [ CPU TIME: 38201.160025 s ] <<<<< .. + +* Number of generators 768 + +.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.556295 s ] [ CPU TIME: 38201.179961 s ] <<<<< .. + +* Number of selectors 768 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.143910 0.8741943 + # Total weight 1.143910 2.451571 +* Correlation ratio 0.2083904356941045E-10 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69691699 -153.67977419 +# Excit. (au) 0.00000000 0.01714279 +# Excit. (eV) 0.00000000 0.46647938 +# PT2 -0.74018716 ************** -0.64345782 0.00000000 +# rPT2 -0.55645824 ************** -0.52026614 0.00000000 +# +# E+PT2 -154.43710415 ************** -154.32323201 0.00000000 +# E+rPT2 -154.25337523 ************** -154.20004033 0.00000000 +# Excit. (au) 0.00000000 ************** 0.11387214 ************** +# Excit. (eV) 0.00000000 ************** 3.09862001 ************** +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 7.181718192260523E-028 + E = -153.696916988709 + Variance = 2.44761685272123 + PT norm = 0.574609073216570 + PT2 = -0.740187162180441 + rPT2 = -0.556458237094191 + E+PT2 = -154.437104150889 +/- 3.402823466385289E+038 + E+rPT2 = -154.253375225803 +/- 2.558176153271222E+038 + + * State 2 + < S^2 > = 2.00000000461529 + E = -153.679774194343 + Variance = 2.37289606125699 + PT norm = 0.486606494558098 + PT2 = -0.643457815057333 + rPT2 = -0.520266139174555 + E+PT2 = -154.323232009400 +/- 0.000000000000000E+000 + E+rPT2 = -154.200040333518 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.714279436544075E-002 0.466479377018388 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.113872141488549 3.09862000844006 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.333489228507915E-002 1.45131690879073 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.560915 s ] [ CPU TIME: 38201.509351 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.304414906277 + Vee = 149.356457059191 + Vecp = 0.000000000000000E+000 + T = 153.412469221761 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.073482787257 + Vee = 149.078012100621 + Vecp = 0.000000000000000E+000 + T = 153.477124855677 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.626443 s ] [ CPU TIME: 38206.077884 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.629403 s ] [ CPU TIME: 38206.275000 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.632023 s ] [ CPU TIME: 38206.451798 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.647806 s ] [ CPU TIME: 38207.527613 s ] <<<<< .. + +* Number of unique alpha determinants 3987 +* Number of unique beta determinants 3987 + +.. >>>>> [ RES MEM : 18.082615 GB ] [ VIRT MEM : 24.807579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.092803 s ] [ CPU TIME: 38239.424804 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12657 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3510653972625732E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6969307293 0.000011 0.108E+00 -153.6797783706 1.999999 0.519E-01 + 2 -153.8064550738 0.000123 0.407E-02 -153.7522771775 2.000000 0.169E-01 + 3 -153.8112204099 0.000015 0.355E-03 -153.7572815198 1.999999 0.644E-03 + 4 -153.8116164950 0.000004 0.352E-04 -153.7578221729 2.000000 0.124E-04 + 5 -153.8116501516 0.000001 0.703E-05 -153.7578407124 2.000000 0.609E-06 + 6 -153.8116561388 0.000000 0.129E-05 -153.7578415111 2.000000 0.425E-07 + 7 -153.8116574433 0.000000 0.792E-07 -153.7578415597 2.000000 0.306E-08 + 8 -153.8116575378 0.000000 0.291E-08 -153.7578415633 2.000000 0.175E-09 + 9 -153.8116575413 0.000000 0.110E-09 -153.7578415635 2.000000 0.914E-11 + 10 -153.8116575414 -0.000000 0.348E-11 -153.7578415635 2.000000 0.376E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.095581 GB ] [ VIRT MEM : 24.823330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.351452 s ] [ CPU TIME: 38545.267103 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.091434 GB ] [ VIRT MEM : 24.817665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.352458 s ] [ CPU TIME: 38545.341278 s ] <<<<< .. + +* Energy of state 1 -153.8116575414217 +* S^2 of state 1 -0.7263817489314489E-10 +* Energy of state 2 -153.7578415635068 +* S^2 of state 2 1.999999993824266 +* Saved determinants 12657 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.143910 0.8741943 + # Total weight 1.143910 2.088842 + +.. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.944641 s ] [ CPU TIME: 38569.132358 s ] <<<<< .. + +* Number of generators 8895 + +.. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.944952 s ] [ CPU TIME: 38569.155249 s ] <<<<< .. + +* Number of selectors 8895 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8116575414217 +* PT2 Energy denominator -153.7578415635068 + +.. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.968627 s ] [ CPU TIME: 38570.831164 s ] <<<<< .. + +* Number of generators 2948 + +.. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.968917 s ] [ CPU TIME: 38570.852572 s ] <<<<< .. + +* Number of selectors 2948 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 2948 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3865299148857593 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3752015466 0.653E-03 2.2233837977 0.1860538275 741.0299 + 1254 -154.3755259991 0.00 2.2250045027 0.1861103538 741.0622 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1317.107469 s ] [ CPU TIME: 91713.228318 s ] <<<<< .. + +* Number of generators 5953 + +.. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1317.107763 s ] [ CPU TIME: 91713.249955 s ] <<<<< .. + +* Number of selectors 5953 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 5953 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3866785552725196 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2967428610 0.461E-03 2.2129573667 0.1676551477 285.1897 + 73 -154.2970162039 0.347E-04 2.2135486818 0.1677426804 286.3170 + 74 -154.2970238099 0.351E-04 2.2135902970 0.1677441829 289.3857 + 77 -154.2970333146 0.343E-04 2.2136220410 0.1677469408 291.6039 + 78 -154.2970329167 0.338E-04 2.2136161997 0.1677469345 297.7356 +========== ================= =========== =============== =============== ================= + n_d = 17899 + Using pt2-matching weight in selection + # PT2 weight 1.143910 0.8741943 + # Total weight 1.143910 2.088842 + +.. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.961249 s ] [ CPU TIME: 113051.616152 s ] <<<<< .. + +* Number of generators 8895 + +.. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.961576 s ] [ CPU TIME: 113051.639565 s ] <<<<< .. + +* Number of selectors 8895 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.212572 0.8246934 + # Total weight 1.212572 1.970563 +* Correlation ratio 0.1944315297360982 + +Summary at N_det = 12657 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.81165754 -153.75784156 +# Excit. (au) 0.00000000 0.05381598 +# Excit. (eV) 0.00000000 1.46440792 +# PT2 -0.56386846 0.00000000 -0.53919083 0.00003435 +# rPT2 -0.47539291 0.00000000 -0.46173638 0.00002942 +# +# E+PT2 -154.37552600 0.00000000 -154.29703239 0.00003435 +# E+rPT2 -154.28705046 0.00000000 -154.21957794 0.00002942 +# Excit. (au) 0.00000000 0.00000000 0.07849361 0.00003435 +# Excit. (eV) 0.00000000 0.00000000 2.13592065 0.00093473 +# ============ ============================= ============================= + + N_det = 12657 + N_states = 2 + N_sop = 3886 + + * State 1 + < S^2 > = -7.263817489314489E-011 + E = -153.811657541422 + Variance = 2.22500450270309 + PT norm = 0.431405092427345 + PT2 = -0.563868457655156 + rPT2 = -0.475392914210602 + E+PT2 = -154.375525999077 +/- 0.000000000000000E+000 + E+rPT2 = -154.287050455632 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999999382427 + E = -153.757841563507 + Variance = 2.21362618802524 + PT norm = 0.409568119456664 + PT2 = -0.539190829355517 + rPT2 = -0.461736378304587 + E+PT2 = -154.297032392862 +/- 3.435055973891123E-005 + E+rPT2 = -154.219577941811 +/- 2.941612168281572E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.381597791495096E-002 1.46440792068360 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.849360621459012E-002 2.13592065251185 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.747251382097375E-002 1.83602133596865 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.449708609960 + Vee = 149.211057843877 + Vecp = 0.000000000000000E+000 + T = 153.588421588046 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.013208934802 + Vee = 148.867776091172 + Vecp = 0.000000000000000E+000 + T = 153.549019643507 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5565 -154.48453275 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5203 -154.37370850 0.11082425 3.01568262 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7083 +* Number of unique beta determinants 7083 + +.. >>>>> [ RES MEM : 18.496971 GB ] [ VIRT MEM : 25.142681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1615.995968 s ] [ CPU TIME: 113124.836344 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30566 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7298605144023895E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8116589075 0.000001 0.378E-01 -153.7578420144 2.000000 0.222E-01 + 2 -153.8862241638 0.000007 0.240E-02 -153.8036170497 2.000001 0.260E-02 + 3 -153.8874067561 0.000001 0.177E-03 -153.8046146437 2.000000 0.183E-03 + 4 -153.8875289500 0.000000 0.768E-05 -153.8048154146 1.999996 0.166E-04 + 5 -153.8875381602 0.000000 0.775E-06 -153.8048318243 2.000000 0.694E-06 + 6 -153.8875393743 0.000000 0.711E-07 -153.8048327916 2.000000 0.521E-07 + 7 -153.8875394953 0.000000 0.668E-08 -153.8048328581 2.000000 0.408E-08 + 8 -153.8875395059 0.000000 0.444E-09 -153.8048328635 2.000000 0.340E-09 + 9 -153.8875395065 0.000000 0.225E-10 -153.8048328639 2.000000 0.224E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.546562 GB ] [ VIRT MEM : 25.174892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.386890 s ] [ CPU TIME: 113721.807550 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.532917 GB ] [ VIRT MEM : 25.154377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.389000 s ] [ CPU TIME: 113721.959208 s ] <<<<< .. + +* Energy of state 1 -153.8875395064754 +* S^2 of state 1 0.1899105958894012E-10 +* Energy of state 2 -153.8048328639443 +* S^2 of state 2 1.999999973762012 +* Saved determinants 30566 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.212572 0.8246934 + # Total weight 1.212572 1.886225 + +.. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.451644 s ] [ CPU TIME: 113764.705850 s ] <<<<< .. + +* Number of generators 26687 + +.. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.452000 s ] [ CPU TIME: 113764.731919 s ] <<<<< .. + +* Number of selectors 26687 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.8875395064754 +* PT2 Energy denominator -153.8048328639443 + +.. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.501770 s ] [ CPU TIME: 113768.263376 s ] <<<<< .. + +* Number of generators 9751 + +.. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1625.502075 s ] [ CPU TIME: 113768.286099 s ] <<<<< .. + +* Number of selectors 9751 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 9751 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8178839451447130 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3582593889 0.617E-03 2.0427531800 0.1377801197 1169.4976 + 750 -154.3585699488 0.287E-05 2.0419201556 0.1379297199 1171.2489 + 763 -154.3585695294 0.285E-05 2.0419173559 0.1379296481 1172.5580 + 773 -154.3585702393 0.283E-05 2.0419215321 0.1379297665 1180.2115 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2805.848648 s ] [ CPU TIME: 198327.768578 s ] <<<<< .. + +* Number of generators 16966 + +.. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2805.848973 s ] [ CPU TIME: 198327.792031 s ] <<<<< .. + +* Number of selectors 16966 +* Number of comb teeth 67 +* pt2_n_tasks_max 2 +* Number of tasks 17202 +* Number of fragmented tasks 236 +* Number of threads for PT2 72 +* Memory (Gb) 0.8182788447290659 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2882709053 0.137E-02 2.1004595888 0.1396462899 306.6975 + 18 -154.2886818236 0.283E-03 2.1023568896 0.1397165897 311.4043 + 20 -154.2885942776 0.262E-03 2.1019614835 0.1396940540 324.8255 + 24 -154.2885612120 0.210E-03 2.1018296651 0.1396832989 326.3298 + 25 -154.2886520616 0.210E-03 2.1021181948 0.1397128309 328.2506 + 26 -154.2885878904 0.212E-03 2.1017779731 0.1396983966 334.2358 + 27 -154.2886290875 0.208E-03 2.1018926090 0.1397124336 353.7624 +========== ================= =========== =============== =============== ================= + n_d = 43226 + Using pt2-matching weight in selection + # PT2 weight 1.212572 0.8246934 + # Total weight 1.212572 1.886225 + +.. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3180.565142 s ] [ CPU TIME: 225182.212939 s ] <<<<< .. + +* Number of generators 26687 + +.. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3180.565501 s ] [ CPU TIME: 225182.239410 s ] <<<<< .. + +* Number of selectors 26687 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.153035 0.8672766 + # Total weight 1.153035 1.983620 +* Correlation ratio 0.3153082005184893 + +Summary at N_det = 30566 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.88753951 -153.80483286 +# Excit. (au) 0.00000000 0.08270664 +# Excit. (eV) 0.00000000 2.25056325 +# PT2 -0.47103107 0.00000277 -0.48379622 0.00020785 +# rPT2 -0.41393682 0.00000243 -0.42448973 0.00018237 +# +# E+PT2 -154.35857058 0.00000277 -154.28862909 0.00020785 +# E+rPT2 -154.30147633 0.00000243 -154.22932259 0.00018237 +# Excit. (au) 0.00000000 0.00000392 0.06994149 0.00020787 +# Excit. (eV) 0.00000000 0.00010656 1.90320571 0.00565634 +# ============ ============================= ============================= + + N_det = 30566 + N_states = 2 + N_sop = 6587 + + * State 1 + < S^2 > = 1.899105958894012E-011 + E = -153.887539506475 + Variance = 2.04192180531977 + PT norm = 0.371389105754301 + PT2 = -0.471031074054754 + rPT2 = -0.413936822780833 + E+PT2 = -154.358570580530 +/- 2.769038550351253E-006 + E+rPT2 = -154.301476329256 +/- 2.433400008672893E-006 + + * State 2 + < S^2 > = 1.99999997376201 + E = -153.804832863944 + Variance = 2.10189260900414 + PT norm = 0.373781264333107 + PT2 = -0.483796223575564 + rPT2 = -0.424489730327535 + E+PT2 = -154.288629087520 +/- 2.078479780152915E-004 + E+rPT2 = -154.229322594272 +/- 1.823687904894406E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.270664253103632E-002 2.25056325478290 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.994149301022651E-002 1.90320570798654 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.215373498434019E-002 1.96340390181070 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.436228845463 + Vee = 149.065417108243 + Vecp = 0.000000000000000E+000 + T = 153.644700594129 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.869043152104 + Vee = 148.662241318837 + Vecp = 0.000000000000000E+000 + T = 153.563397332707 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4754 -154.39864164 + -0.5565 -154.44523217 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4617 -154.34037970 0.05826194 1.58538881 + -0.5203 -154.36082404 0.08440814 2.29686324 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13923 +* Number of unique beta determinants 13923 + +.. >>>>> [ RES MEM : 19.259945 GB ] [ VIRT MEM : 25.675587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3183.380164 s ] [ CPU TIME: 225332.842495 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73796 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1615320295095444 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8875398367 0.000000 0.323E-01 -153.8048341852 2.000000 0.223E-01 + 2 -153.9650759651 0.000004 0.244E-02 -153.8590504807 2.000001 0.288E-02 + 3 -153.9662595613 0.000001 0.168E-03 -153.8602271558 2.000000 0.222E-03 + 4 -153.9664289793 0.000001 0.114E-04 -153.8605348274 2.000000 0.218E-04 + 5 -153.9664462323 0.000000 0.698E-06 -153.8605653256 2.000000 0.822E-06 + 6 -153.9664474719 0.000000 0.550E-07 -153.8605668385 2.000000 0.584E-07 + 7 -153.9664475635 0.000000 0.562E-08 -153.8605669329 2.000000 0.446E-08 + 8 -153.9664475726 0.000000 0.383E-09 -153.8605669394 2.000000 0.339E-09 + 9 -153.9664475732 0.000000 0.140E-10 -153.8605669399 2.000000 0.196E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.343399 GB ] [ VIRT MEM : 25.775379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3207.888966 s ] [ CPU TIME: 226625.036202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.310478 GB ] [ VIRT MEM : 25.725567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3207.892725 s ] [ CPU TIME: 226625.299348 s ] <<<<< .. + +* Energy of state 1 -153.9664475731987 +* S^2 of state 1 0.1548955290919625E-10 +* Energy of state 2 -153.8605669398882 +* S^2 of state 2 1.999999985027394 +* Saved determinants 73796 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.153035 0.8672766 + # Total weight 1.153035 1.908857 + +.. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3210.048761 s ] [ CPU TIME: 226683.867643 s ] <<<<< .. + +* Number of generators 69594 + +.. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3210.049219 s ] [ CPU TIME: 226683.901256 s ] <<<<< .. + +* Number of selectors 69594 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9664475731987 +* PT2 Energy denominator -153.8605669398882 + +.. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3210.125057 s ] [ CPU TIME: 226689.346941 s ] <<<<< .. + +* Number of generators 26610 + +.. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3210.125424 s ] [ CPU TIME: 226689.373305 s ] <<<<< .. + +* Number of selectors 26610 +* Number of comb teeth 98 +* pt2_n_tasks_max 3 +* Number of tasks 27616 +* Number of fragmented tasks 503 +* Number of threads for PT2 72 +* Memory (Gb) 1.859213876351714 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3509998193 0.490E-03 1.8265583150 0.1004387607 744.6770 + 36 -154.3515292522 0.204E-03 1.8292615379 0.1005280576 752.1678 + 40 -154.3515839812 0.186E-03 1.8297326686 0.1005320339 768.4639 + 42 -154.3515646895 0.185E-03 1.8295782376 0.1005315792 797.8388 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4008.256480 s ] [ CPU TIME: 283942.343338 s ] <<<<< .. + +* Number of generators 43065 + +.. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4008.256872 s ] [ CPU TIME: 283942.371833 s ] <<<<< .. + +* Number of selectors 43065 +* Number of comb teeth 86 +* pt2_n_tasks_max 5 +* Number of tasks 52150 +* Number of fragmented tasks 7714 +* Number of threads for PT2 72 +* Memory (Gb) 1.860103780589998 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2825726299 0.610E-03 1.9529769394 0.1127136111 275.6095 + 6 -154.2819757407 0.324E-03 1.9499395751 0.1125551408 281.3938 + 7 -154.2820504755 0.282E-03 1.9499732207 0.1125781294 342.2563 +========== ================= =========== =============== =============== ================= + n_d = 104363 + Using pt2-matching weight in selection + # PT2 weight 1.153035 0.8672766 + # Total weight 1.153035 1.908857 + +.. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4368.002472 s ] [ CPU TIME: 309748.422039 s ] <<<<< .. + +* Number of generators 69594 + +.. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4368.002922 s ] [ CPU TIME: 309748.454622 s ] <<<<< .. + +* Number of selectors 69594 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 0.8605375 1.162064 + # Total weight 0.8605375 2.557679 +* Correlation ratio 0.4351001315471011 + +Summary at N_det = 73796 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.96644757 -153.86056694 +# Excit. (au) 0.00000000 0.10588063 +# Excit. (eV) 0.00000000 2.88115991 +# PT2 -0.38511712 0.00018512 -0.42138198 0.00027765 +# rPT2 -0.34993736 0.00016821 -0.37874639 0.00024956 +# +# E+PT2 -154.35156469 0.00018512 -154.28194892 0.00027765 +# E+rPT2 -154.31638493 0.00016821 -154.23931333 0.00024956 +# Excit. (au) 0.00000000 0.00026180 0.06961577 0.00033371 +# Excit. (eV) 0.00000000 0.00712406 1.89434230 0.00908074 +# ============ ============================= ============================= + + N_det = 73796 + N_states = 2 + N_sop = 12612 + + * State 1 + < S^2 > = 1.548955290919625E-011 + E = -153.966447573199 + Variance = 1.82957823756320 + PT norm = 0.317067152480746 + PT2 = -0.385117116325724 + rPT2 = -0.349937360826925 + E+PT2 = -154.351564689524 +/- 1.851236947622181E-004 + E+rPT2 = -154.316384934026 +/- 1.682129784042857E-004 + + * State 2 + < S^2 > = 1.99999998502739 + E = -153.860566939888 + Variance = 1.94903559119372 + PT norm = 0.335514974624083 + PT2 = -0.421381980771023 + rPT2 = -0.378746387040803 + E+PT2 = -154.281948920659 +/- 2.776549608167861E-004 + E+rPT2 = -154.239313326929 +/- 2.495617232158238E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.105880633310505 2.88115990964505 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.961576886520615E-002 1.89434229908074 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.707160709662730E-002 2.09722607048937 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.461383363147 + Vee = 148.949648122872 + Vecp = 0.000000000000000E+000 + T = 153.706716030460 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.716183299254 + Vee = 148.429033687683 + Vecp = 0.000000000000000E+000 + T = 153.588011035066 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4139 -154.39790246 + -0.4754 -154.39822474 + -0.5565 -154.42509465 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4245 -154.32203474 0.07586772 2.06446668 + -0.4617 -154.32937002 0.06885473 1.87363331 + -0.5203 -154.34625716 0.07883749 2.14527826 + =========== =================== =================== =================== + +* Number of unique beta determinants 29889 +* Number of unique alpha determinants 29889 + +.. >>>>> [ RES MEM : 20.448853 GB ] [ VIRT MEM : 26.513519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4375.162087 s ] [ CPU TIME: 310253.865725 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178164 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3728057518601418 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9664491841 0.000001 0.249E-01 -153.8605690565 2.000000 0.238E-01 + 2 -154.0398627898 0.000002 0.155E-02 -153.9294051256 2.000001 0.248E-02 + 3 -154.0406996417 0.000000 0.102E-03 -153.9305813393 2.000000 0.192E-03 + 4 -154.0408218954 0.000000 0.590E-05 -153.9308872309 2.000000 0.190E-04 + 5 -154.0408328307 0.000000 0.342E-06 -153.9309210565 2.000000 0.791E-06 + 6 -154.0408335060 0.000000 0.216E-07 -153.9309226002 2.000000 0.446E-07 + 7 -154.0408335481 0.000000 0.206E-08 -153.9309226853 2.000000 0.261E-08 + 8 -154.0408335521 0.000000 0.169E-09 -153.9309226899 2.000000 0.145E-09 + 9 -154.0408335524 0.000000 0.945E-11 -153.9309226901 2.000000 0.793E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.736759 GB ] [ VIRT MEM : 26.844036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4435.026634 s ] [ CPU TIME: 314525.217376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.657154 GB ] [ VIRT MEM : 26.723911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4435.036932 s ] [ CPU TIME: 314525.957860 s ] <<<<< .. + +* Energy of state 1 -154.0408335523619 +* S^2 of state 1 0.1085787650839995E-11 +* Energy of state 2 -153.9309226901418 +* S^2 of state 2 1.999999948974833 +* Saved determinants 178164 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8605375 1.162064 + # Total weight 0.8605375 2.490738 + +.. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4439.894113 s ] [ CPU TIME: 314624.994078 s ] <<<<< .. + +* Number of generators 173045 + +.. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4439.894854 s ] [ CPU TIME: 314625.047453 s ] <<<<< .. + +* Number of selectors 173045 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.0408335523619 +* PT2 Energy denominator -153.9309226901418 + +.. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4440.122148 s ] [ CPU TIME: 314641.144340 s ] <<<<< .. + +* Number of generators 59033 + +.. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4440.122597 s ] [ CPU TIME: 314641.176920 s ] <<<<< .. + +* Number of selectors 59033 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 75648 +* Number of fragmented tasks 13291 +* Number of threads for PT2 72 +* Memory (Gb) 4.372762128375471 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3505016568 0.681E-03 1.6017166454 0.0730876258 728.3177 + 18 -154.3504846626 0.396E-03 1.5987815059 0.0731692689 733.9167 + 22 -154.3504499168 0.436E-03 1.5983507693 0.0731787072 790.8525 + 23 -154.3503341499 0.432E-03 1.5978360529 0.0731554324 835.2503 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.502844 s ] [ CPU TIME: 374640.561605 s ] <<<<< .. + +* Number of generators 114247 + +.. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.503417 s ] [ CPU TIME: 374640.602175 s ] <<<<< .. + +* Number of selectors 114247 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 156532 +* Number of fragmented tasks 17124 +* Number of threads for PT2 72 +* Memory (Gb) 4.375722056962550 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2788997703 0.657E-03 1.7330346757 0.0851865438 452.3036 + 4 -154.2784632439 0.750E-03 1.7303061241 0.0851108253 503.3221 + 6 -154.2781781733 0.595E-03 1.7290057977 0.0850334973 506.3922 + 7 -154.2786464891 0.665E-03 1.7305347483 0.0851755332 642.0663 +========== ================= =========== =============== =============== ================= + n_d = 251961 + Using pt2-matching weight in selection + # PT2 weight 0.8605375 1.162064 + # Total weight 0.8605375 2.490738 + +.. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5919.604268 s ] [ CPU TIME: 420764.911680 s ] <<<<< .. + +* Number of generators 173045 + +.. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5919.604993 s ] [ CPU TIME: 420764.964265 s ] <<<<< .. + +* Number of selectors 173045 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 0.6577924 1.520236 + # Total weight 0.6577924 3.258435 +* Correlation ratio 0.5438912169197032 + +Summary at N_det = 178164 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.04083355 -153.93092269 +# Excit. (au) 0.00000000 0.10991086 +# Excit. (eV) 0.00000000 2.99082807 +# PT2 -0.30950794 0.00041392 -0.34772380 0.00066459 +# rPT2 -0.28840945 0.00038571 -0.32043092 0.00061242 +# +# E+PT2 -154.35034149 0.00041392 -154.27864649 0.00066459 +# E+rPT2 -154.32924300 0.00038571 -154.25135361 0.00061242 +# Excit. (au) 0.00000000 0.00058538 0.07169500 0.00078295 +# Excit. (eV) 0.00000000 0.01592892 1.95092109 0.02130517 +# ============ ============================= ============================= + + N_det = 178164 + N_states = 2 + N_sop = 25182 + + * State 1 + < S^2 > = 1.085787650839995E-012 + E = -154.040833552362 + Variance = 1.59798768389863 + PT norm = 0.270471147205355 + PT2 = -0.309507937154474 + rPT2 = -0.288409447430936 + E+PT2 = -154.350341489516 +/- 4.139239487767843E-004 + E+rPT2 = -154.329242999793 +/- 3.857076443424501E-004 + + * State 2 + < S^2 > = 1.99999994897483 + E = -153.930922690142 + Variance = 1.73053474833189 + PT norm = 0.291848476485487 + PT2 = -0.347723798941701 + rPT2 = -0.320430924117597 + E+PT2 = -154.278646489083 +/- 6.645884710999690E-004 + E+rPT2 = -154.251353614259 +/- 6.124248573166180E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.109910862220147 2.99082806706057 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.169500043291982E-002 1.95092109397893 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.788938553346725E-002 2.11947896389893 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.520833673870 + Vee = 148.869494922347 + Vecp = 0.000000000000000E+000 + T = 153.771933562545 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.530691326954 + Vee = 148.147753377628 + Vecp = 0.000000000000000E+000 + T = 153.613443622569 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3499 -154.38951463 + -0.4139 -154.39331742 + -0.4754 -154.39501000 + -0.5565 -154.41262338 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3787 -154.31751240 0.07200223 1.95928116 + -0.4245 -154.31920801 0.07410941 2.01662046 + -0.4617 -154.32332195 0.07168805 1.95073191 + -0.5203 -154.33472133 0.07790205 2.11982363 + =========== =================== =================== =================== + +* Number of unique beta determinants 68241 +* Number of unique alpha determinants 68241 + +.. >>>>> [ RES MEM : 24.694710 GB ] [ VIRT MEM : 29.958370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5948.399388 s ] [ CPU TIME: 422795.154833 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430138 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8819931223988533 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0408336525 0.000000 0.150E-01 -153.9309229924 2.000000 0.260E-01 + 2 -154.0913022329 0.000001 0.628E-03 -154.0199392018 2.000001 0.199E-02 + 3 -154.0916803605 0.000000 0.449E-04 -154.0211626583 2.000000 0.151E-03 + 4 -154.0917348885 0.000000 0.204E-05 -154.0214186457 1.999999 0.292E-04 + 5 -154.0917390080 0.000000 0.121E-06 -154.0214607458 2.000000 0.167E-05 + 6 -154.0917392722 0.000000 0.637E-08 -154.0214640169 2.000000 0.108E-06 + 7 -154.0917392857 0.000000 0.484E-09 -154.0214641901 2.000000 0.504E-08 + 8 -154.0917392867 0.000000 0.397E-10 -154.0214641982 2.000000 0.429E-09 + 9 -154.0917392867 0.000000 0.234E-11 -154.0214641988 2.000000 0.229E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.193584 GB ] [ VIRT MEM : 30.555382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6206.567587 s ] [ CPU TIME: 440878.051517 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.809212 GB ] [ VIRT MEM : 30.074413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6206.616794 s ] [ CPU TIME: 440881.586169 s ] <<<<< .. + +* Energy of state 1 -154.0917392867440 +* S^2 of state 1 0.7882027215963222E-12 +* Energy of state 2 -154.0214641987631 +* S^2 of state 2 1.999999927503061 +* Saved determinants 430138 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6577924 1.520236 + # Total weight 0.6577924 3.219157 + +.. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6217.438929 s ] [ CPU TIME: 441055.447040 s ] <<<<< .. + +* Number of generators 421977 + +.. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6217.440211 s ] [ CPU TIME: 441055.539609 s ] <<<<< .. + +* Number of selectors 421977 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.0917392867440 +* PT2 Energy denominator -154.0214641987631 + +.. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6217.961915 s ] [ CPU TIME: 441089.432939 s ] <<<<< .. + +* Number of generators 96092 + +.. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6217.962480 s ] [ CPU TIME: 441089.474119 s ] <<<<< .. + +* Number of selectors 96092 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 144606 +* Number of fragmented tasks 20281 +* Number of threads for PT2 72 +* Memory (Gb) 10.43901977255940 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3525503934 0.107E-02 1.4273041302 0.0575048287 664.6369 + 10 -154.3505634834 0.843E-03 1.4176721425 0.0570378041 668.6223 + 12 -154.3509273569 0.797E-03 1.4187844620 0.0571462820 687.4034 + 13 -154.3508150880 0.621E-03 1.4182284124 0.0571250243 729.9097 + 14 -154.3510324234 0.616E-03 1.4190502174 0.0571782866 773.2917 + 15 -154.3510480608 0.572E-03 1.4191483035 0.0571766331 816.5947 + 17 -154.3511439867 0.626E-03 1.4200333593 0.0571875116 926.8747 + 18 -154.3511835918 0.584E-03 1.4203503198 0.0571918074 1040.9529 + 22 -154.3514508524 0.518E-03 1.4220964835 0.0572353069 1057.6077 + 24 -154.3513632677 0.507E-03 1.4219039121 0.0572049026 1284.0474 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7503.752678 s ] [ CPU TIME: 533261.129326 s ] <<<<< .. + +* Number of generators 326771 + +.. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7503.764591 s ] [ CPU TIME: 533261.973626 s ] <<<<< .. + +* Number of selectors 326771 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 521347 +* Number of fragmented tasks 38606 +* Number of threads for PT2 72 +* Memory (Gb) 10.45130667526275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2792474127 0.938E-03 1.4111321895 0.0567441110 909.6026 + 4 -154.2785761785 0.948E-03 1.4065165616 0.0566268964 1020.1735 + 5 -154.2791947235 0.986E-03 1.4089959287 0.0568042522 1051.8200 + 7 -154.2795533593 0.749E-03 1.4114149196 0.0568446051 1213.4304 + 8 -154.2793372564 0.527E-03 1.4105263682 0.0567785055 1509.7705 + 12 -154.2794648779 0.439E-03 1.4095071151 0.0568534064 1722.7637 + 13 -154.2794160570 0.406E-03 1.4088292541 0.0568560002 1760.0693 + 19 -154.2795832064 0.442E-03 1.4098582997 0.0568929024 2116.3505 +========== ================= =========== =============== =============== ================= + n_d = 608306 + Using pt2-matching weight in selection + # PT2 weight 0.6577924 1.520236 + # Total weight 0.6577924 3.219157 + +.. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9622.899405 s ] [ CPU TIME: 685244.265308 s ] <<<<< .. + +* Number of generators 421977 + +.. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9622.900597 s ] [ CPU TIME: 685244.352772 s ] <<<<< .. + +* Number of selectors 421977 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 0.7001617 1.428241 + # Total weight 0.7001617 3.024354 +* Correlation ratio 0.6164570087510763 + +Summary at N_det = 430138 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09173929 -154.02146420 +# Excit. (au) 0.00000000 0.07027509 +# Excit. (eV) 0.00000000 1.91228329 +# PT2 -0.25970374 0.00047701 -0.25806158 0.00038660 +# rPT2 -0.24564783 0.00045119 -0.24416911 0.00036579 +# +# E+PT2 -154.35144302 0.00047701 -154.27952578 0.00038660 +# E+rPT2 -154.33738711 0.00045119 -154.26563331 0.00036579 +# Excit. (au) 0.00000000 0.00067459 0.07191724 0.00061400 +# Excit. (eV) 0.00000000 0.01835659 1.95696867 0.01670790 +# ============ ============================= ============================= + + N_det = 430138 + N_states = 2 + N_sop = 49237 + + * State 1 + < S^2 > = 7.882027215963222E-013 + E = -154.091739286744 + Variance = 1.42245944197501 + PT norm = 0.239206521314503 + PT2 = -0.259703737636874 + rPT2 = -0.245647827918321 + E+PT2 = -154.351443024381 +/- 4.770084695296583E-004 + E+rPT2 = -154.337387114662 +/- 4.511914056564041E-004 + + * State 2 + < S^2 > = 1.99999992750306 + E = -154.021464198763 + Variance = 1.40914728443865 + PT norm = 0.238530727539265 + PT2 = -0.258061581087658 + rPT2 = -0.244169113504911 + E+PT2 = -154.279525779851 +/- 3.866048882354535E-004 + E+rPT2 = -154.265633312268 +/- 3.657924300054996E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.027508798091731E-002 1.91228329305156 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.191724453013321E-002 1.95696866625939 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.175380239434048E-002 1.95252117747443 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.585702569753 + Vee = 148.832719265809 + Vecp = 0.000000000000000E+000 + T = 153.822672380584 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.420270484762 + Vee = 147.893971044397 + Vecp = 0.000000000000000E+000 + T = 153.666263604986 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2884 -154.38417169 + -0.3499 -154.38716902 + -0.4139 -154.39043391 + -0.4754 -154.39235433 + -0.5565 -154.40539595 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3204 -154.31135293 0.07281875 1.98149998 + -0.3787 -154.31346732 0.07370170 2.00552626 + -0.4245 -154.31516193 0.07527198 2.04825569 + -0.4617 -154.31785670 0.07449762 2.02718439 + -0.5203 -154.32516878 0.08022718 2.18309349 + =========== =================== =================== =================== + +* Number of unique beta determinants 158712 +* Number of unique alpha determinants 158712 + +.. >>>>> [ RES MEM : 28.603447 GB ] [ VIRT MEM : 33.382767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9774.857269 s ] [ CPU TIME: 695661.533471 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1038445 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.101594556123018 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0917396094 0.000000 0.139E-01 -154.0214642590 2.000000 0.210E-01 + 2 -154.1447150494 0.000001 0.626E-03 -154.1061809100 2.000001 0.967E-03 + 3 -154.1451146072 0.000000 0.382E-04 -154.1070138525 2.000000 0.679E-04 + 4 -154.1451684204 0.000000 0.160E-05 -154.1071191651 2.000000 0.846E-05 + 5 -154.1451719181 0.000000 0.991E-07 -154.1071297566 2.000000 0.996E-06 + 6 -154.1451721497 0.000000 0.497E-08 -154.1071319110 2.000000 0.200E-06 + 7 -154.1451721606 0.000000 0.337E-09 -154.1071321867 2.000000 0.106E-07 + 8 -154.1451721613 0.000000 0.279E-10 -154.1071322095 2.000000 0.613E-09 + 9 -154.1451721614 0.000000 0.183E-11 -154.1071322107 2.000000 0.377E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.546921 GB ] [ VIRT MEM : 34.680824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11120.692420 s ] [ CPU TIME: 788920.163946 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.618462 GB ] [ VIRT MEM : 33.519680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11120.813190 s ] [ CPU TIME: 788925.385122 s ] <<<<< .. + +* Energy of state 1 -154.1451721613636 +* S^2 of state 1 0.1260134428679448E-12 +* Energy of state 2 -154.1071322107480 +* S^2 of state 2 1.999999940816853 +* Saved determinants 1038445 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7001617 1.428241 + # Total weight 0.7001617 3.026023 + +.. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11147.739734 s ] [ CPU TIME: 789292.709716 s ] <<<<< .. + +* Number of generators 1022227 + +.. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11147.742277 s ] [ CPU TIME: 789292.892955 s ] <<<<< .. + +* Number of selectors 1022227 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 +* PT2 Energy denominator -154.1451721613636 +* PT2 Energy denominator -154.1071322107480 + +.. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11148.965216 s ] [ CPU TIME: 789353.562937 s ] <<<<< .. + +* Number of generators 165285 + +.. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11148.965911 s ] [ CPU TIME: 789353.613445 s ] <<<<< .. + +* Number of selectors 165285 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 275994 +* Number of fragmented tasks 30377 +* Number of threads for PT2 72 +* Memory (Gb) 25.08286730181426 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3546286222 0.569E-03 1.2146086561 0.0430510084 696.2985 + 7 -154.3550471190 0.966E-03 1.2210369414 0.0430365724 723.4244 + 8 -154.3552055267 0.853E-03 1.2230183199 0.0430314124 799.1317 + 9 -154.3549727842 0.787E-03 1.2220422184 0.0429674574 1081.7054 + 12 -154.3549353684 0.677E-03 1.2214024645 0.0429751953 1144.2834 + 14 -154.3550676356 0.630E-03 1.2218168710 0.0430303483 1222.2324 + 18 -154.3546793884 0.480E-03 1.2192982130 0.0429689454 1278.3035 + 19 -154.3545879500 0.463E-03 1.2192765528 0.0429371808 1308.4194 + 20 -154.3545746008 0.439E-03 1.2190188641 0.0429377070 1449.8424 + 24 -154.3540043860 0.501E-03 1.2157876335 0.0428239874 1549.2014 + 27 -154.3540828320 0.463E-03 1.2164799009 0.0428377966 1796.0334 + 30 -154.3538782683 0.455E-03 1.2154115539 0.0427922938 1798.8614 + 32 -154.3537837905 0.436E-03 1.2151052030 0.0427759558 2071.6084 + 38 -154.3538394499 0.382E-03 1.2151079550 0.0427999378 2169.0781 + 42 -154.3539660304 0.371E-03 1.2157361700 0.0428206838 2216.5063 + 43 -154.3539862671 0.362E-03 1.2160005105 0.0428185362 2356.0752 + 44 -154.3540955498 0.371E-03 1.2168421832 0.0428349310 2509.8895 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13662.846717 s ] [ CPU TIME: 969206.731989 s ] <<<<< .. + +* Number of generators 859387 + +.. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13662.848976 s ] [ CPU TIME: 969206.893038 s ] <<<<< .. + +* Number of selectors 859387 +* Number of comb teeth 100 +* pt2_n_tasks_max 86 +* Number of tasks 1652364 +* Number of fragmented tasks 76205 +* Number of threads for PT2 72 +* Memory (Gb) 25.11983009237796 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2861685477 0.317E-03 1.0551381853 0.0361751443 1978.8643 + 4 -154.2853237342 0.950E-03 1.0538571231 0.0358764084 2015.9326 + 5 -154.2851512961 0.737E-03 1.0548436330 0.0357968458 2170.1805 + 6 -154.2848477800 0.674E-03 1.0539244342 0.0356962131 2297.1857 + 7 -154.2844598023 0.695E-03 1.0527550493 0.0355781990 2607.4112 +========== ================= =========== =============== =============== ================= + n_d = 1468583 + Using pt2-matching weight in selection + # PT2 weight 0.7001617 1.428241 + # Total weight 0.7001617 3.026023 + +.. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16279.400138 s ] [ CPU TIME: 1156539.330140 s ] <<<<< .. + +* Number of generators 1022227 + +.. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16279.402684 s ] [ CPU TIME: 1156539.513544 s ] <<<<< .. + +* Number of selectors 1022227 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 + Using pt2-matching weight in selection + # PT2 weight 1.120951 0.8920993 + # Total weight 1.120951 1.890096 +* Correlation ratio 0.6911151565761048 + +Summary at N_det = 1038445 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14517216 -154.10713221 +# Excit. (au) 0.00000000 0.03803995 +# Excit. (eV) 0.00000000 1.03512018 +# PT2 -0.20892339 0.00037072 -0.17740018 0.00056154 +# rPT2 -0.20034176 0.00035549 -0.17130853 0.00054226 +# +# E+PT2 -154.35409555 0.00037072 -154.28453239 0.00056154 +# E+rPT2 -154.34551392 0.00035549 -154.27844074 0.00054226 +# Excit. (au) 0.00000000 0.00052427 0.06956315 0.00067287 +# Excit. (eV) 0.00000000 0.01426618 1.89291060 0.01830985 +# ============ ============================= ============================= + + N_det = 1038445 + N_states = 2 + N_sop = 102880 + + * State 1 + < S^2 > = 1.260134428679448E-013 + E = -154.145172161364 + Variance = 1.21684218315130 + PT norm = 0.206966014204754 + PT2 = -0.208923388478847 + rPT2 = -0.200341762882197 + E+PT2 = -154.354095549842 +/- 3.707165838132334E-004 + E+rPT2 = -154.345513924246 +/- 3.554892272787764E-004 + + * State 2 + < S^2 > = 1.99999994081685 + E = -154.107132210748 + Variance = 1.05355787981613 + PT norm = 0.188572341678535 + PT2 = -0.177400184234473 + rPT2 = -0.171308533628374 + E+PT2 = -154.284532394982 +/- 5.615418952967287E-004 + E+rPT2 = -154.278440744376 +/- 5.422594067153581E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.803995061559817E-002 1.03512018441681 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.956315485997278E-002 1.89291059851545 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.707317986942485E-002 1.82515490142071 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.663502393028 + Vee = 148.800725225239 + Vecp = 0.000000000000000E+000 + T = 153.879033369810 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.481794987254 + Vee = 147.785568782512 + Vecp = 0.000000000000000E+000 + T = 153.750522357378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2456 -154.38145038 + -0.2884 -154.38259621 + -0.3499 -154.38497247 + -0.4139 -154.38778831 + -0.4754 -154.38974700 + -0.5565 -154.39978835 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2442 -154.30855336 0.07289702 1.98362978 + -0.3204 -154.30971094 0.07288527 1.98331000 + -0.3787 -154.31112006 0.07385241 2.00962722 + -0.4245 -154.31240017 0.07538814 2.05141660 + -0.4617 -154.31423114 0.07551585 2.05489183 + -0.5203 -154.31899747 0.08079087 2.19843247 + =========== =================== =================== =================== + +* Number of unique beta determinants 333156 +* Number of unique alpha determinants 333156 + +.. >>>>> [ RES MEM : 33.338032 GB ] [ VIRT MEM : 38.588737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17116.971849 s ] [ CPU TIME: 1213675.375878 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2506996 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.845263618975878 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1071295659 2.000000 0.135E-01 -152.4004313808 0.873740 0.206E+04 + 2 -154.1669851687 2.000001 0.875E-03 -153.5285308961 0.190388 0.304E+03 + 3 -154.1678526262 2.000000 0.113E-03 -154.0776386260 0.015685 0.552E-01 + 4 -154.2184490952 0.000100 0.104E-02 -154.1681280166 2.000000 0.388E-04 + 5 -154.2205919107 0.000007 0.470E-04 -154.1682219352 2.000000 0.231E-05 + 6 -154.2206963028 0.000001 0.293E-05 -154.1682269663 2.000000 0.162E-06 + 7 -154.2207028438 0.000000 0.219E-06 -154.1682273061 2.000000 0.868E-08 + 8 -154.2207031880 0.000000 0.179E-07 -154.1682273263 2.000000 0.493E-09 + 9 -154.2207032121 0.000000 0.107E-08 -154.1682273275 2.000000 0.327E-10 + 10 -154.2207032137 0.000000 0.530E-10 -154.1682273276 2.000000 0.221E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.684185 GB ] [ VIRT MEM : 41.361111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25425.402219 s ] [ CPU TIME: 1782703.571801 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.330685 GB ] [ VIRT MEM : 38.558365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25425.677367 s ] [ CPU TIME: 1782710.355769 s ] <<<<< .. + +* Energy of state 1 -154.2207032136772 +* S^2 of state 1 0.9897836178441117E-10 +* Energy of state 2 -154.1682273275702 +* S^2 of state 2 2.000000012494108 +* Saved determinants 2506996 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.120951 0.8920993 + # Total weight 1.120951 1.940165 + +.. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25490.922424 s ] [ CPU TIME: 1783502.039446 s ] <<<<< .. + +* Number of generators 2473552 + +.. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25490.928112 s ] [ CPU TIME: 1783502.449585 s ] <<<<< .. + +* Number of selectors 2473552 +* Number of comb teeth 100 +* pt2_n_tasks_max 248 +* PT2 Energy denominator -154.2207032136772 +* PT2 Energy denominator -154.1682273275702 + +.. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25494.083388 s ] [ CPU TIME: 1783623.808736 s ] <<<<< .. + +* Number of generators 445671 + +.. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25494.084510 s ] [ CPU TIME: 1783623.809836 s ] <<<<< .. + +* Number of selectors 445671 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* Number of tasks 781932 +* Number of fragmented tasks 51114 +* Number of threads for PT2 72 +* Memory (Gb) 60.44150044087321 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3622450341 0.411E-02 0.8922498953 0.0262830211 971.8378 + 4 -154.3600151262 0.374E-02 0.8778311828 0.0258818792 1269.2028 + 5 -154.3604594495 0.287E-02 0.8792545625 0.0260048050 1339.5158 + 6 -154.3604140332 0.231E-02 0.8804026053 0.0259578351 1357.7528 + 7 -154.3602138958 0.193E-02 0.8804468647 0.0258843512 1662.7518 + 8 -154.3601276167 0.166E-02 0.8791981173 0.0258955136 1761.1028 + 9 -154.3600098042 0.146E-02 0.8794435363 0.0258446041 2240.6650 + 14 -154.3600063579 0.946E-03 0.8780818390 0.0258733186 2295.8738 + 17 -154.3601921774 0.799E-03 0.8812358331 0.0258838088 2763.3458 + 22 -154.3601746484 0.589E-03 0.8804647185 0.0258877766 2891.4218 + 23 -154.3601795576 0.562E-03 0.8811105314 0.0258799198 3034.3897 + 24 -154.3602620349 0.545E-03 0.8819948554 0.0258937220 3197.5502 + 25 -154.3602301585 0.523E-03 0.8819993427 0.0258836892 3592.2338 + 29 -154.3601313590 0.485E-03 0.8820853768 0.0258383174 3820.4209 + 33 -154.3597775160 0.474E-03 0.8792848515 0.0257876496 4134.8261 + 36 -154.3598486169 0.448E-03 0.8800640522 0.0257947974 5024.4728 + 48 -154.3603759811 0.402E-03 0.8837734693 0.0258870520 5229.3559 + 49 -154.3604347525 0.399E-03 0.8841506746 0.0258982392 5555.8517 + 52 -154.3603900015 0.393E-03 0.8837084018 0.0258924803 5783.6008 + 60 -154.3605433498 0.344E-03 0.8853975564 0.0259098029 5831.1178 + 61 -154.3605747290 0.340E-03 0.8855654532 0.0259163962 6140.5380 + 65 -154.3605981112 0.321E-03 0.8859762552 0.0259116588 6917.6909 + 73 -154.3607146678 0.304E-03 0.8869458668 0.0259325829 7105.6247 + 78 -154.3606346776 0.292E-03 0.8863880631 0.0259188700 7956.9668 + 92 -154.3606367710 0.273E-03 0.8866609604 0.0259184042 8102.3488 + 93 -154.3606361497 0.270E-03 0.8866836576 0.0259184959 8162.2398 + 98 -154.3606052932 0.263E-03 0.8863442065 0.0259155221 8377.0258 + 104 -154.3606158130 0.239E-03 0.8865023252 0.0259152245 8407.3001 + 105 -154.3605938811 0.238E-03 0.8862821791 0.0259123526 8457.7776 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33961.618902 s ] [ CPU TIME: 2390651.389819 s ] <<<<< .. + +* Number of generators 2033398 + +.. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33961.623480 s ] [ CPU TIME: 2390651.394334 s ] <<<<< .. + +* Number of selectors 2033398 +* Number of comb teeth 100 +* pt2_n_tasks_max 204 +* Number of tasks 4287387 +* Number of fragmented tasks 123633 +* Number of threads for PT2 72 +* Memory (Gb) 60.52609592474997 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2967045463 0.102E-02 0.8281723559 0.0233410713 3745.4822 + 5 -154.2965165864 0.570E-03 0.8214071569 0.0234676188 4053.7423 + 6 -154.2969599652 0.654E-03 0.8239324347 0.0235641791 4443.3043 + 8 -154.2968306188 0.487E-03 0.8239394459 0.0235358772 4607.7873 + 9 -154.2969264917 0.439E-03 0.8252994526 0.0235356065 5179.7295 + 10 -154.2970604072 0.414E-03 0.8278487549 0.0235204669 6044.0063 + 13 -154.2965765382 0.375E-03 0.8257971611 0.0234101562 7129.9312 + 14 -154.2967059480 0.371E-03 0.8268525883 0.0234226048 7313.1907 + 20 -154.2969756508 0.309E-03 0.8278632230 0.0234842309 7632.7743 + 22 -154.2969151534 0.283E-03 0.8270888723 0.0234867096 7897.7882 + 24 -154.2966526943 0.364E-03 0.8251482615 0.0234434792 8126.0362 + 25 -154.2967554712 0.364E-03 0.8254040707 0.0234768968 9309.0813 + 27 -154.2967020800 0.381E-03 0.8257661599 0.0234505148 9772.6575 + 31 -154.2967566884 0.358E-03 0.8266598042 0.0234498501 10952.9033 + 32 -154.2968830051 0.369E-03 0.8285727174 0.0234517590 11323.4412 + 35 -154.2969374387 0.400E-03 0.8290388238 0.0234602750 11786.6090 + 39 -154.2969729091 0.370E-03 0.8288701776 0.0234682935 12288.0833 + 42 -154.2969380039 0.345E-03 0.8286642475 0.0234570890 12373.9101 + 44 -154.2969847257 0.337E-03 0.8291873331 0.0234617780 12916.9434 + 45 -154.2970637744 0.333E-03 0.8297014040 0.0234774109 13940.0784 + 51 -154.2970575951 0.303E-03 0.8296994749 0.0234755300 14297.2093 + 52 -154.2969904153 0.305E-03 0.8291559150 0.0234684107 15358.3972 + 53 -154.2970307332 0.302E-03 0.8292805327 0.0234781426 17004.7743 + 67 -154.2970464365 0.278E-03 0.8294855693 0.0234826858 17487.5046 + 73 -154.2969337516 0.261E-03 0.8284745100 0.0234757498 17812.3077 + 74 -154.2968785208 0.263E-03 0.8280550754 0.0234690396 18202.9963 + 77 -154.2967704545 0.260E-03 0.8270058419 0.0234579891 18233.3984 + 78 -154.2967802632 0.256E-03 0.8271364654 0.0234583283 18368.8533 + 79 -154.2968080568 0.255E-03 0.8274325561 0.0234620673 18385.1211 + 80 -154.2967983018 0.252E-03 0.8274840944 0.0234569637 19002.5195 +========== ================= =========== =============== =============== ================= + n_d = 3545427 + Using pt2-matching weight in selection + # PT2 weight 1.120951 0.8920993 + # Total weight 1.120951 1.940165 + +.. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52984.213806 s ] [ CPU TIME: 3754529.783189 s ] <<<<< .. + +* Number of generators 2473552 + +.. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52984.219329 s ] [ CPU TIME: 3754530.052338 s ] <<<<< .. + +* Number of selectors 2473552 +* Number of comb teeth 100 +* pt2_n_tasks_max 248 + Using pt2-matching weight in selection + # PT2 weight 1.628382 0.6141065 + # Total weight 1.628382 1.335578 +* Correlation ratio 0.7934429146823572 + +Summary at N_det = 2506996 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.22070321 -154.16822733 +# Excit. (au) 0.00000000 0.05247589 +# Excit. (eV) 0.00000000 1.42794215 +# PT2 -0.13989067 0.00023799 -0.12862657 0.00024500 +# rPT2 -0.13635733 0.00023198 -0.12567730 0.00023938 +# +# E+PT2 -154.36059388 0.00023799 -154.29685390 0.00024500 +# E+rPT2 -154.35706054 0.00023198 -154.29390463 0.00023938 +# Excit. (au) 0.00000000 0.00033657 0.06373998 0.00034156 +# Excit. (eV) 0.00000000 0.00915853 1.73445399 0.00929434 +# ============ ============================= ============================= + + N_det = 2506996 + N_states = 2 + N_sop = 244112 + + * State 1 + < S^2 > = 9.897836178441117E-011 + E = -154.220703213677 + Variance = 0.886282179119590 + PT norm = 0.160973142378134 + PT2 = -0.139890667410131 + rPT2 = -0.136357328245526 + E+PT2 = -154.360593881087 +/- 2.379907253174712E-004 + E+rPT2 = -154.357060541923 +/- 2.319795884336108E-004 + + * State 2 + < S^2 > = 2.00000001249411 + E = -154.168227327570 + Variance = 0.827738122239824 + PT norm = 0.153189318751819 + PT2 = -0.128626569229718 + rPT2 = -0.125677304035554 + E+PT2 = -154.296853896800 +/- 2.449982264525993E-004 + E+rPT2 = -154.293904631606 +/- 2.393806876638738E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.247588610694720E-002 1.42794215096024 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.373998428735975E-002 1.73445399435409 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.315591031693657E-002 1.71856052587704 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.794036246772 + Vee = 148.766975234412 + Vecp = 0.000000000000000E+000 + T = 153.967786162067 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.748718218423 + Vee = 147.899325077301 + Vecp = 0.000000000000000E+000 + T = 153.842594176936 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2003 -154.38166756 + -0.2456 -154.38160246 + -0.2884 -154.38202029 + -0.3499 -154.38339181 + -0.4139 -154.38544398 + -0.4754 -154.38717139 + -0.5565 -154.39460108 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1713 -154.33649519 0.04517236 1.22920313 + -0.2442 -154.32131593 0.06028653 1.64048066 + -0.3204 -154.31768248 0.06433781 1.75072175 + -0.3787 -154.31692743 0.06646439 1.80858875 + -0.4245 -154.31692515 0.06851883 1.86449308 + -0.4617 -154.31763525 0.06953614 1.89217540 + -0.5203 -154.32039974 0.07420134 2.01912200 + =========== =================== =================== =================== + +* Number of unique beta determinants 643357 +* Number of unique alpha determinants 643357 + +.. >>>>> [ RES MEM : 34.535275 GB ] [ VIRT MEM : 39.831913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56946.623267 s ] [ CPU TIME: 4022264.789042 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6052427 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.96282232552767 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2207032622 0.000000 0.886E-02 -154.1682273301 2.000000 0.671E-02 + 2 -154.2622839319 0.000001 0.216E-03 -154.1994357066 2.000000 0.175E-02 + 3 -154.2625983239 0.000000 0.404E-04 -154.2009334281 2.000000 0.248E-03 + 4 -154.2626351473 0.000000 0.174E-05 -154.2025307782 2.000000 0.934E-04 + 5 -154.2626391203 0.000000 0.252E-06 -154.2026727138 2.000000 0.113E-04 + 6 -154.2626395808 0.000000 0.160E-07 -154.2026888689 2.000000 0.635E-06 + 7 -154.2626396191 0.000000 0.114E-08 -154.2026901993 2.000000 0.409E-07 + 8 -154.2626396217 0.000000 0.797E-10 -154.2026903007 2.000000 0.339E-08 + 9 -154.2626396219 0.000000 0.606E-11 -154.2026903087 2.000000 0.230E-09 + 10 -154.2626396219 0.000000 0.518E-12 -154.2026903093 2.000000 0.160E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 40.739124 GB ] [ VIRT MEM : 47.129276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96169.319301 s ] [ CPU TIME: 6676463.191359 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.876919 GB ] [ VIRT MEM : 40.183460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96170.027204 s ] [ CPU TIME: 6676469.495302 s ] <<<<< .. + +* Energy of state 1 -154.2626396218837 +* S^2 of state 1 0.5110335263612911E-12 +* Energy of state 2 -154.2026903092681 +* S^2 of state 2 2.000000070285018 +* Saved determinants 6052427 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.628382 0.6141065 + # Total weight 1.628382 1.441862 + +.. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96319.154170 s ] [ CPU TIME: 6678253.991113 s ] <<<<< .. + +* Number of generators 5970252 + +.. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96319.167968 s ] [ CPU TIME: 6678254.982638 s ] <<<<< .. + +* Number of selectors 5970252 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2626396218837 +* PT2 Energy denominator -154.2026903092681 + +.. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96327.498046 s ] [ CPU TIME: 6678523.453398 s ] <<<<< .. + +* Number of generators 1295292 + +.. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96327.501176 s ] [ CPU TIME: 6678523.456467 s ] <<<<< .. + +* Number of selectors 1295292 +* Number of comb teeth 100 +* pt2_n_tasks_max 130 +* Number of tasks 2260048 +* Number of fragmented tasks 68106 +* Number of threads for PT2 65 +* Memory (Gb) 131.9174357311427 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3620166373 0.210E-02 0.6740391128 0.0168177997 2260.5055 + 4 -154.3625504540 0.142E-02 0.6756744312 0.0169642290 2952.8304 + 6 -154.3629091679 0.919E-03 0.6791206013 0.0170054375 3324.8619 + 7 -154.3635214881 0.100E-02 0.6818568351 0.0171267552 3409.7078 + 8 -154.3630220157 0.101E-02 0.6785115221 0.0170313448 3719.9791 + 9 -154.3632934419 0.932E-03 0.6802015882 0.0171063303 4009.2549 + 11 -154.3633259976 0.907E-03 0.6809227536 0.0171366489 4133.7974 + 12 -154.3635796234 0.861E-03 0.6836203191 0.0171514577 4901.1089 + 14 -154.3640012333 0.789E-03 0.6864153320 0.0172299923 5137.4639 + 15 -154.3638857872 0.742E-03 0.6858627102 0.0172021285 6343.3314 + 20 -154.3642288636 0.607E-03 0.6869439683 0.0172907482 6562.7993 + 23 -154.3642994617 0.651E-03 0.6866979006 0.0173075255 7650.1449 + 25 -154.3640519776 0.627E-03 0.6851628350 0.0172579969 8163.8616 + 29 -154.3638337703 0.562E-03 0.6830888202 0.0172252311 8449.9212 + 30 -154.3640906490 0.538E-03 0.6849132213 0.0172670946 8649.0148 + 31 -154.3640000615 0.528E-03 0.6840101640 0.0172579999 8704.1484 + 32 -154.3640617322 0.515E-03 0.6843181382 0.0172734426 8817.5352 + 33 -154.3641253188 0.503E-03 0.6844157529 0.0172892856 9000.7117 + 34 -154.3642975871 0.518E-03 0.6853166110 0.0173191775 10287.3898 + 40 -154.3641938026 0.454E-03 0.6847957401 0.0172981206 10671.2033 + 42 -154.3642929284 0.438E-03 0.6861004466 0.0173030571 11409.7478 + 44 -154.3642203809 0.422E-03 0.6854006501 0.0172944776 12145.0921 + 49 -154.3645832800 0.414E-03 0.6877685617 0.0173600503 13971.6641 + 53 -154.3645397716 0.393E-03 0.6874940354 0.0173470097 14221.6640 + 56 -154.3644497182 0.377E-03 0.6870483484 0.0173279995 14569.6895 + 68 -154.3644830283 0.328E-03 0.6873193398 0.0173312049 14595.3933 + 69 -154.3644587793 0.324E-03 0.6870333540 0.0173297243 14906.2984 + 71 -154.3645401776 0.320E-03 0.6876314692 0.0173408078 15086.8773 + 73 -154.3645535913 0.311E-03 0.6878644754 0.0173426716 15749.5171 + 77 -154.3645104994 0.308E-03 0.6874876353 0.0173331775 17664.7972 + 91 -154.3645236757 0.276E-03 0.6874358484 0.0173346758 17908.3295 + 92 -154.3645318365 0.273E-03 0.6876080732 0.0173325134 18348.0162 + 95 -154.3646332894 0.259E-03 0.6880881400 0.0173529239 18355.4047 + 96 -154.3646421753 0.256E-03 0.6881613259 0.0173535938 18837.3583 + 97 -154.3646890259 0.258E-03 0.6886280821 0.0173592839 19494.6935 + 104 -154.3646201523 0.249E-03 0.6880255104 0.0173490121 19695.6311 + 105 -154.3646526363 0.248E-03 0.6883484151 0.0173526375 19813.4298 + 108 -154.3646523181 0.244E-03 0.6884420018 0.0173520361 19859.3801 + 110 -154.3646716401 0.241E-03 0.6886748592 0.0173541616 19971.8169 + 111 -154.3646450641 0.241E-03 0.6884595632 0.0173501310 20441.1890 + 112 -154.3646967560 0.234E-03 0.6888827329 0.0173564128 22936.1021 + 123 -154.3646875450 0.218E-03 0.6888953280 0.0173529799 23582.1026 + 137 -154.3646585574 0.213E-03 0.6884648919 0.0173536093 23685.9188 + 139 -154.3646413223 0.210E-03 0.6883027642 0.0173509065 23720.8495 + 140 -154.3646764376 0.212E-03 0.6885691456 0.0173559849 23914.9430 + 142 -154.3646863946 0.211E-03 0.6887190732 0.0173558974 24183.6832 + 143 -154.3646694429 0.210E-03 0.6886339144 0.0173526708 24406.4300 + 144 -154.3646889533 0.209E-03 0.6887677574 0.0173557174 24790.2841 + 147 -154.3647153785 0.206E-03 0.6889732262 0.0173607856 24941.8401 + 149 -154.3647138140 0.203E-03 0.6889154705 0.0173611735 25069.3657 + 150 -154.3647055607 0.202E-03 0.6889169076 0.0173587860 25077.9890 + 151 -154.3647256784 0.201E-03 0.6891190040 0.0173610601 25307.1940 + 152 -154.3647736048 0.193E-03 0.6892820202 0.0173731420 25383.9828 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121732.697809 s ] [ CPU TIME: 8324616.678744 s ] <<<<< .. + +* Number of generators 4681350 + +.. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121732.707743 s ] [ CPU TIME: 8324616.688599 s ] <<<<< .. + +* Number of selectors 4681350 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9413162 +* Number of fragmented tasks 175319 +* Number of threads for PT2 64 +* Memory (Gb) 130.1081526968628 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3073655360 0.203E-02 0.7042397235 0.0179373219 7254.6994 + 5 -154.3090194207 0.195E-02 0.7207632405 0.0181439081 8676.2857 + 6 -154.3084137928 0.170E-02 0.7159492581 0.0180396599 11581.0836 + 10 -154.3080287501 0.100E-02 0.7127295547 0.0179902897 11662.5872 + 11 -154.3080959364 0.100E-02 0.7135457079 0.0179893275 12999.7933 + 14 -154.3077738491 0.846E-03 0.7118557073 0.0179276194 13093.8776 + 15 -154.3079117777 0.799E-03 0.7125002878 0.0179537797 13202.7974 + 17 -154.3077851643 0.709E-03 0.7115347449 0.0179480261 14380.3702 + 19 -154.3078177341 0.723E-03 0.7115250087 0.0179585377 15271.4772 + 21 -154.3080852368 0.693E-03 0.7134747068 0.0179911737 15942.1481 + 22 -154.3081675703 0.666E-03 0.7145799001 0.0179926566 16373.5231 + 24 -154.3080292715 0.620E-03 0.7138530951 0.0179697061 16895.5866 + 25 -154.3080437613 0.595E-03 0.7134802749 0.0179843346 18164.1356 + 28 -154.3081244616 0.602E-03 0.7135291928 0.0180115719 18178.9285 + 29 -154.3082218632 0.561E-03 0.7139691719 0.0180284811 19358.6880 + 30 -154.3082871060 0.546E-03 0.7143792926 0.0180378281 19935.3086 + 32 -154.3083164677 0.523E-03 0.7150870304 0.0180338402 20111.7264 + 33 -154.3084270896 0.519E-03 0.7158892056 0.0180500311 21184.3208 + 35 -154.3084179607 0.506E-03 0.7160638013 0.0180438746 21284.3005 + 36 -154.3084578632 0.494E-03 0.7161232747 0.0180562133 23054.1382 + 37 -154.3084606558 0.480E-03 0.7162424678 0.0180508519 24017.9826 + 41 -154.3082213354 0.450E-03 0.7146492885 0.0180056605 24259.7171 + 42 -154.3080261082 0.471E-03 0.7135632702 0.0179661544 25761.7170 + 43 -154.3080945875 0.465E-03 0.7142105227 0.0179728644 26213.5288 + 46 -154.3082172817 0.461E-03 0.7146894099 0.0179940849 26574.9852 + 47 -154.3081948574 0.452E-03 0.7146965939 0.0179865866 27697.4404 + 50 -154.3082729153 0.435E-03 0.7153810781 0.0179960252 28004.7271 + 51 -154.3083621093 0.436E-03 0.7161077897 0.0180086229 30359.0784 + 58 -154.3082501008 0.388E-03 0.7147329133 0.0180060762 32049.0859 + 62 -154.3082475543 0.389E-03 0.7148115967 0.0180059341 32218.1113 + 63 -154.3082655502 0.384E-03 0.7148447988 0.0180106369 32450.4332 + 64 -154.3082885163 0.378E-03 0.7149858087 0.0180133850 32878.3730 + 67 -154.3083006424 0.362E-03 0.7153126388 0.0180091876 32987.6987 + 68 -154.3083265486 0.358E-03 0.7156091500 0.0180103625 33514.2577 + 70 -154.3083692271 0.366E-03 0.7155613145 0.0180257109 34118.5426 + 71 -154.3083435173 0.362E-03 0.7152260995 0.0180239502 34385.4307 + 72 -154.3083147541 0.358E-03 0.7150378438 0.0180185533 34753.0972 + 74 -154.3083399102 0.350E-03 0.7153054327 0.0180214217 35390.2057 + 77 -154.3083476334 0.336E-03 0.7151826658 0.0180269306 35684.6861 + 78 -154.3082792694 0.339E-03 0.7146136091 0.0180179704 36560.8040 + 79 -154.3082946359 0.335E-03 0.7146981426 0.0180212291 37529.1900 + 80 -154.3083167757 0.332E-03 0.7147874582 0.0180264175 38592.5313 + 85 -154.3082687098 0.323E-03 0.7143771435 0.0180180407 39496.6738 + 87 -154.3082350708 0.319E-03 0.7141787175 0.0180120090 40173.2594 + 89 -154.3081772438 0.316E-03 0.7136334319 0.0180041025 41215.7755 + 94 -154.3080518611 0.310E-03 0.7128031585 0.0179829765 42096.6693 + 97 -154.3080736517 0.300E-03 0.7130597595 0.0179837793 42402.8408 + 100 -154.3081220291 0.300E-03 0.7133445205 0.0179911613 43531.1624 + 103 -154.3080900579 0.296E-03 0.7133156413 0.0179832295 44021.5708 + 105 -154.3081268685 0.291E-03 0.7135897697 0.0179894150 45660.4615 + 107 -154.3081485198 0.287E-03 0.7137872627 0.0179918204 45748.6944 + 111 -154.3081056912 0.279E-03 0.7137117254 0.0179809811 46640.6663 + 115 -154.3081446072 0.289E-03 0.7138584226 0.0179903662 47739.2622 + 118 -154.3081378026 0.283E-03 0.7139477359 0.0179865336 47783.8253 + 119 -154.3081992034 0.287E-03 0.7143799646 0.0179950800 48035.0123 + 120 -154.3081661716 0.286E-03 0.7140975760 0.0179911181 48364.3503 + 122 -154.3081901970 0.282E-03 0.7142614469 0.0179945030 49574.5293 + 123 -154.3082025245 0.280E-03 0.7143858865 0.0179955129 50256.7921 + 125 -154.3082057122 0.279E-03 0.7141962076 0.0180004749 50836.3047 + 127 -154.3082044729 0.262E-03 0.7142312621 0.0180001522 51360.9776 + 131 -154.3082478085 0.255E-03 0.7144789743 0.0180077363 52451.7811 + 133 -154.3082718111 0.252E-03 0.7147263069 0.0180105193 52887.1179 + 134 -154.3082792433 0.250E-03 0.7148317047 0.0180104398 52917.6970 + 135 -154.3082443927 0.251E-03 0.7146095852 0.0180036183 53719.1214 + 141 -154.3083358089 0.247E-03 0.7152685487 0.0180179816 54183.1007 + 142 -154.3083279410 0.245E-03 0.7152206401 0.0180167157 54254.4751 + 143 -154.3083347190 0.244E-03 0.7153386207 0.0180166585 54658.4975 + 147 -154.3082697292 0.240E-03 0.7149265067 0.0180049529 57331.1026 + 151 -154.3082346013 0.237E-03 0.7145115128 0.0180025050 58390.6799 + 157 -154.3081584155 0.221E-03 0.7138238247 0.0179930278 58889.2088 + 158 -154.3081709168 0.220E-03 0.7138592964 0.0179960562 59660.4774 + 163 -154.3081998750 0.214E-03 0.7138911055 0.0180038220 60544.7399 + 169 -154.3082259472 0.214E-03 0.7139851199 0.0180115864 61023.4055 + 170 -154.3082124870 0.213E-03 0.7139214824 0.0180092229 61248.3784 + 171 -154.3081917730 0.212E-03 0.7137538446 0.0180066118 61439.2713 + 172 -154.3081907149 0.211E-03 0.7137122562 0.0180070897 62697.4786 + 174 -154.3081932455 0.216E-03 0.7138151125 0.0180058944 63308.3581 + 180 -154.3081669213 0.211E-03 0.7133765680 0.0180067315 64242.5114 + 181 -154.3081522034 0.210E-03 0.7132006668 0.0180053503 64445.9581 + 182 -154.3081703479 0.210E-03 0.7133793082 0.0180072489 66089.9493 +========== ================= =========== =============== =============== ================= + n_d = 8559424 + Using pt2-matching weight in selection + # PT2 weight 1.628382 0.6141065 + # Total weight 1.628382 1.441862 + +.. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187869.620934 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5970252 + +.. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187869.633874 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5970252 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.508924 0.6627238 + # Total weight 1.508924 1.556011 +* Correlation ratio 0.8492829196938917 + +Summary at N_det = 6052427 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.26263962 -154.20269031 +# Excit. (au) 0.00000000 0.05994931 +# Excit. (eV) 0.00000000 1.63130452 +# PT2 -0.10213946 0.00019176 -0.10553364 0.00020820 +# rPT2 -0.10039536 0.00018849 -0.10366618 0.00020452 +# +# E+PT2 -154.36477908 0.00019176 -154.30822395 0.00020820 +# E+rPT2 -154.36303498 0.00018849 -154.30635649 0.00020452 +# Excit. (au) 0.00000000 0.00027120 0.05655514 0.00028306 +# Excit. (eV) 0.00000000 0.00737961 1.53894423 0.00770243 +# ============ ============================= ============================= + + N_det = 6052427 + N_states = 2 + N_sop = 555205 + + * State 1 + < S^2 > = 5.110335263612911E-013 + E = -154.262639621884 + Variance = 0.689401558433621 + PT norm = 0.131804234694927 + PT2 = -0.102139462852015 + rPT2 = -0.100395358907856 + E+PT2 = -154.364779084736 +/- 1.917642359055984E-004 + E+rPT2 = -154.363034980792 +/- 1.884897252428969E-004 + + * State 2 + < S^2 > = 2.00000007028502 + E = -154.202690309268 + Variance = 0.713783733502032 + PT norm = 0.134216997162435 + PT2 = -0.105533639881640 + rPT2 = -0.103666176405376 + E+PT2 = -154.308223949150 +/- 2.082038201896823E-004 + E+rPT2 = -154.306356485673 +/- 2.045195633947972E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.994931261562897E-002 1.63130452395765 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.655513558600370E-002 1.53894422653370 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.667849511812051E-002 1.54230101169162 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.887224271721 + Vee = 148.759414985553 + Vecp = 0.000000000000000E+000 + T = 154.026598027669 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.167221197566 + Vee = 148.191583367681 + Vecp = 0.000000000000000E+000 + T = 153.934375884001 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1364 -154.37971388 + -0.2003 -154.38083228 + -0.2456 -154.38101131 + -0.2884 -154.38137372 + -0.3499 -154.38237283 + -0.4139 -154.38394104 + -0.4754 -154.38539161 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1257 -154.36500119 0.01471269 0.40035271 + -0.1713 -154.34652895 0.03430332 0.93344136 + -0.2442 -154.33096945 0.05004186 1.36170890 + -0.3204 -154.32547274 0.05590098 1.52114365 + -0.3787 -154.32354821 0.05882461 1.60069993 + -0.4245 -154.32275929 0.06118175 1.66484084 + -0.4617 -154.32277293 0.06261868 1.70394161 + =========== =================== =================== =================== + +* Number of unique beta determinants 1319457 +* Number of unique alpha determinants 1319457 + +.. >>>>> [ RES MEM : 52.036251 GB ] [ VIRT MEM : 58.934349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203456.589105 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14611860 +* Number of threads for diagonalization 72 +* Memory(Gb) 25.39974025636911 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2626396225 0.000000 0.225E-02 -154.2026903106 2.000000 0.267E-02 + 2 -154.2732419948 0.000000 0.239E-03 -154.2153541526 2.000000 0.470E-03 + 3 -154.2735156032 0.000000 0.488E-04 -154.2157830174 2.000000 0.757E-04 + 4 -154.2735963882 0.000000 0.112E-04 -154.2161137247 2.000000 0.801E-04 + 5 -154.2736159251 0.000000 0.732E-06 -154.2162580094 2.000000 0.472E-05 + 6 -154.2736172255 0.000000 0.752E-07 -154.2162728896 2.000000 0.152E-05 + 7 -154.2736173981 0.000000 0.773E-08 -154.2162756274 2.000000 0.997E-07 + 8 -154.2736174142 0.000000 0.844E-09 -154.2162759049 2.000000 0.975E-08 + 9 -154.2736174162 0.000000 0.858E-10 -154.2162759252 2.000000 0.672E-09 + 10 -154.2736174164 0.000000 0.753E-11 -154.2162759270 2.000000 0.835E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.349689 GB ] [ VIRT MEM : 76.858067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359168.561309 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 53.197208 GB ] [ VIRT MEM : 60.091938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359170.337592 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2736174163521 +* S^2 of state 1 0.5684928839191587E-11 +* Energy of state 2 -154.2162759270322 +* S^2 of state 2 1.999999959988418 +* Saved determinants 14611860 + Using pt2-matching weight in selection + # PT2 weight 1.508924 0.6627238 + # Total weight 1.508924 1.630018 + +.. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359526.273045 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14350798 + +.. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359526.304368 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14350798 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2736174163521 +* PT2 Energy denominator -154.2162759270322 + +.. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359542.454669 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5498920 + +.. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359542.466287 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5498920 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7672321 +* Number of fragmented tasks 72747 +* Number of threads for PT2 26 +* Memory (Gb) 114.9832884535194 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3718613474 0.723E-03 0.6773550834 0.0162349067 8394.7353 + 4 -154.3710429393 0.102E-02 0.6764170332 0.0160228680 9462.5122 + 5 -154.3699125768 0.143E-02 0.6676349172 0.0158463817 10537.1265 + 6 -154.3697385987 0.116E-02 0.6653893528 0.0158604629 12003.0365 + 7 -154.3687849106 0.139E-02 0.6593304625 0.0156896976 13221.7656 + 8 -154.3686531173 0.121E-02 0.6589951920 0.0156513259 14291.6554 + 9 -154.3689498044 0.111E-02 0.6604814044 0.0157102086 15495.1689 + 10 -154.3690581329 0.999E-03 0.6618499232 0.0157209864 17287.3777 + 12 -154.3684921497 0.942E-03 0.6584387991 0.0156138012 18145.2588 + 13 -154.3684883061 0.864E-03 0.6590601206 0.0156046698 18432.7696 + 14 -154.3686028654 0.807E-03 0.6605653288 0.0156088967 19892.3406 + 15 -154.3684063576 0.776E-03 0.6572902842 0.0156174897 20838.3003 + 17 -154.3683337698 0.705E-03 0.6550407417 0.0156325483 21762.9265 + 18 -154.3682513064 0.669E-03 0.6548603225 0.0156052573 22737.1598 + 19 -154.3685067018 0.659E-03 0.6558314544 0.0156620332 24101.7459 + 20 -154.3683864712 0.637E-03 0.6550847966 0.0156414809 25506.9027 + 22 -154.3681885085 0.611E-03 0.6541480577 0.0155919578 26332.1038 + 23 -154.3683810404 0.615E-03 0.6563871870 0.0156074880 27161.2355 + 24 -154.3683410740 0.590E-03 0.6561657580 0.0155997977 28022.0763 + 25 -154.3683034257 0.567E-03 0.6562343375 0.0155847608 28785.6808 + 26 -154.3681790476 0.559E-03 0.6549463697 0.0155752839 29252.4635 + 27 -154.3681447865 0.527E-03 0.6547522736 0.0155694052 30588.9797 + 28 -154.3680559238 0.515E-03 0.6543542300 0.0155471917 32360.1267 + 29 -154.3681929868 0.516E-03 0.6554338307 0.0155641490 33287.9145 + 30 -154.3683206360 0.515E-03 0.6565354969 0.0155788328 34712.4578 + 32 -154.3682724494 0.483E-03 0.6557414884 0.0155844123 35541.1861 + 33 -154.3683983240 0.485E-03 0.6569978622 0.0155933985 36147.7817 + 34 -154.3684225497 0.471E-03 0.6572022955 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=========== =============== =============== ================= + +.. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447754.517525 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8851910 + +.. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447754.536111 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8851910 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14133569 +* Number of fragmented tasks 202723 +* Number of threads for PT2 25 +* Memory (Gb) 110.7370641741902 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3114036762 0.129E-02 0.6657356963 0.0155883040 14148.6823 + 4 -154.3123150397 0.132E-02 0.6705576637 0.0157445091 16917.4751 + 5 -154.3120261680 0.101E-02 0.6679067678 0.0157144453 17953.3558 + 6 -154.3120255148 0.811E-03 0.6671566964 0.0157497583 19478.2079 + 7 -154.3116820748 0.768E-03 0.6650791390 0.0156921042 21340.5926 + 8 -154.3115512380 0.664E-03 0.6640295415 0.0156725236 22555.9622 + 9 -154.3116169167 0.587E-03 0.6645920937 0.0156881520 25297.1010 + 11 -154.3113555057 0.521E-03 0.6635039338 0.0156243179 25793.2306 + 12 -154.3113618429 0.467E-03 0.6635690968 0.0156274540 27076.8155 + 13 -154.3114202945 0.433E-03 0.6631662178 0.0156517633 27990.8346 + 14 -154.3115745590 0.430E-03 0.6644072200 0.0156768760 29295.4593 + 15 -154.3117891193 0.455E-03 0.6665715994 0.0157056884 30432.6832 + 16 -154.3117188927 0.431E-03 0.6651151169 0.0157143081 31313.3535 + 17 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0.0158493059 ********** + 155 -154.3123735529 0.201E-03 0.6675455524 0.0158471755 ********** + 156 -154.3123777433 0.200E-03 0.6676060976 0.0158484044 ********** + 157 -154.3123622836 0.199E-03 0.6675176966 0.0158462994 ********** + 158 -154.3123849509 0.200E-03 0.6676666539 0.0158494154 ********** + 159 -154.3123866701 0.198E-03 0.6676740884 0.0158495454 ********** + 160 -154.3124057248 0.198E-03 0.6678662408 0.0158511305 ********** + 163 -154.3124010187 0.195E-03 0.6678245421 0.0158501003 ********** + 164 -154.3124099655 0.194E-03 0.6679157168 0.0158505559 ********** + 165 -154.3124215318 0.193E-03 0.6680665796 0.0158508269 ********** + 167 -154.3124252210 0.192E-03 0.6681038328 0.0158503059 ********** + 168 -154.3123893864 0.194E-03 0.6678848720 0.0158441337 ********** + 169 -154.3123807943 0.193E-03 0.6678128986 0.0158428921 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.508924 0.6627238 + # Total weight 1.508924 1.630018 + +.. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 597187.348424 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14350798 + +.. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 597187.379583 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14350798 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.059809 0.9435664 + # Total weight 1.059809 2.320772 + +Summary at N_det = 14611860 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27361742 -154.21627593 +# Excit. (au) 0.00000000 0.05734149 +# Excit. (eV) 0.00000000 1.56034201 +# PT2 -0.09413101 0.00018804 -0.09610487 0.00019286 +# rPT2 -0.09269420 0.00018517 -0.09460603 0.00018985 +# +# E+PT2 -154.36774843 0.00018804 -154.31238079 0.00019286 +# E+rPT2 -154.36631161 0.00018517 -154.31088196 0.00018985 +# Excit. (au) 0.00000000 0.00026593 0.05536763 0.00026935 +# Excit. (eV) 0.00000000 0.00723621 1.50663063 0.00732951 +# ============ ============================= ============================= + + N_det = 14611860 + N_states = 2 + N_sop = 1107227 + + * State 1 + < S^2 > = 5.684928839191587E-012 + E = -154.273617416352 + Variance = 0.650666284887619 + PT norm = 0.124501413554297 + PT2 = -9.413101118543298E-002 + rPT2 = -9.269419535761464E-002 + E+PT2 = -154.367748427538 +/- 1.880379096659726E-004 + E+rPT2 = -154.366311611710 +/- 1.851676988668374E-004 + + * State 2 + < S^2 > = 1.99999995998842 + E = -154.216275927032 + Variance = 0.667812898575500 + PT norm = 0.125868550768417 + PT2 = -9.610486728799814E-002 + rPT2 = -9.460603410033532E-002 + E+PT2 = -154.312380794320 +/- 1.928561544080302E-004 + E+rPT2 = -154.310881961133 +/- 1.898484065922452E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.734148931992422E-002 1.56034200988778 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.536763321735907E-002 1.50663062856802 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.542965057719584E-002 1.50831820754518 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.904762920685 + Vee = 148.747679496551 + Vecp = 0.000000000000000E+000 + T = 154.044894371167 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.369712910347 + Vee = 148.327363231808 + Vecp = 0.000000000000000E+000 + T = 153.987502114891 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1004 -154.40575041 + -0.1364 -154.38383632 + -0.2003 -154.38257774 + -0.2456 -154.38231835 + -0.2884 -154.38238731 + -0.3499 -154.38298755 + -0.4139 -154.38411914 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1037 -154.35813699 0.04761342 1.29562777 + -0.1257 -154.36310427 0.02073205 0.56414801 + -0.1713 -154.34952285 0.03305489 0.89946967 + -0.2442 -154.33548252 0.04683583 1.27446839 + -0.3204 -154.32977189 0.05261542 1.43173918 + -0.3787 -154.32752430 0.05546325 1.50923246 + -0.4245 -154.32646525 0.05765389 1.56884284 + =========== =================== =================== =================== + +Wall time: 165:57:40 + diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.natorb.out new file mode 100644 index 0000000..9b3a891 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.natorb.out @@ -0,0 +1,462 @@ +Date: 15/02/2021 08:33:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.32:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021284 s ] [ CPU TIME: 0.033427 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040054 s ] [ CPU TIME: 0.033890 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046652 s ] [ CPU TIME: 0.034691 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055737 s ] [ CPU TIME: 0.035718 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208509 s ] [ CPU TIME: 8.173555 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233963 s ] [ CPU TIME: 9.851233 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 14611860 +* Dimension of the psi arrays 14611860 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1319457 +* Number of unique alpha determinants 1319457 + Read psi_coef 14611860 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.380951 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.741171 s ] [ CPU TIME: 21948.948194 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 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267 268 269 270 + 271 272 273 274 275 276 + +.. >>>>> [ RES MEM : 7.381153 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.775660 s ] [ CPU TIME: 21951.392739 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9839556796 9.9839556796 + 6 1.9803340921 11.9642897717 + 7 1.9788088268 13.9430985985 + 8 1.9764080832 15.9195066818 + 9 1.9748550637 17.8943617455 + 10 1.9710179518 19.8653796973 + 11 1.9651776157 21.8305573130 + 12 1.9646158669 23.7951731799 + 13 1.9487025886 25.7438757686 + 14 1.4682531290 27.2121288975 + 15 0.5113011571 27.7234300546 + 16 0.0361642359 27.7595942906 + 17 0.0223668276 27.7819611182 + 18 0.0177587030 27.7997198212 + 19 0.0151231619 27.8148429831 + 20 0.0139119374 27.8287549205 + 21 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0.0000056103 27.9999526428 + 265 0.0000055120 27.9999581548 + 266 0.0000053420 27.9999634968 + 267 0.0000051478 27.9999686446 + 268 0.0000051145 27.9999737591 + 269 0.0000049617 27.9999787207 + 270 0.0000043413 27.9999830620 + 271 0.0000039510 27.9999870131 + 272 0.0000037100 27.9999907231 + 273 0.0000030218 27.9999937449 + 274 0.0000023712 27.9999961161 + 275 0.0000019532 27.9999980693 + 276 0.0000019307 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.820338 s ] [ CPU TIME: 21954.527283 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.821281 s ] [ CPU TIME: 21954.594749 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:09:38 + diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.nofci.out new file mode 100644 index 0000000..39c054a --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.nofci.out @@ -0,0 +1,2970 @@ +Date: 15/02/2021 08:54:17 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.32:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000946 s ] [ CPU TIME: 1.844401 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002716 s ] [ CPU TIME: 1.950824 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049638 s ] [ CPU TIME: 4.807841 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061498 s ] [ CPU TIME: 5.541810 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095528 s ] [ CPU TIME: 7.670225 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099496 s ] [ CPU TIME: 7.921855 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106584 s ] [ CPU TIME: 8.280763 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121418 s ] [ CPU TIME: 9.154930 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125715 s ] [ CPU TIME: 9.433889 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126781 s ] [ CPU TIME: 9.506624 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303855 s ] [ CPU TIME: 19.525486 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.307069 s ] [ CPU TIME: 19.742897 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.328616 s ] [ CPU TIME: 21.194066 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036678 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.331341 s ] [ CPU TIME: 21.378117 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 8027.29471400000 s + wall time : 127.773400068283 s ( x 62.8244588444086 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.645542 GB ] [ VIRT MEM : 13.289650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.078901 s ] [ CPU TIME: 8039.540341 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 27.81250 % in 151.531738996506 s 13816.4738502502 MB + 33.75000 % in 244.846704006195 s 13916.4764251709 MB + 50.62500 % in 339.761827945709 s 13916.4764060974 MB + 73.12500 % in 434.928695917130 s 13916.4764633179 MB + 98.12500 % in 500.022721052170 s 13916.4764442444 MB + Molecular integrals provided: + Size of MO map 13916.4764442444 MB + Number of MO integrals: 730632647 + cpu time : 33591.2639270000 s + wall time : 506.733779907227 s ( x 66.2897664591256 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634.661302 s ] [ CPU TIME: 41629.813911 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634.662794 s ] [ CPU TIME: 41629.911115 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634.715393 s ] [ CPU TIME: 41632.812184 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634.716055 s ] [ CPU TIME: 41632.858850 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.994663 GB ] [ VIRT MEM : 30.785191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634.977338 s ] [ CPU TIME: 41647.789416 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.063396 s ] [ CPU TIME: 41653.283685 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.064078 s ] [ CPU TIME: 41653.331630 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.995052 GB ] [ VIRT MEM : 30.792797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.065976 s ] [ CPU TIME: 41653.463559 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.072389 s ] [ CPU TIME: 41653.868160 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.073070 s ] [ CPU TIME: 41653.916108 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.074749 s ] [ CPU TIME: 41654.031871 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.075395 s ] [ CPU TIME: 41654.076717 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.097342 s ] [ CPU TIME: 41655.589835 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.098724 s ] [ CPU TIME: 41655.686947 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.153196 s ] [ CPU TIME: 41657.772560 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.153814 s ] [ CPU TIME: 41657.815909 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.166337 s ] [ CPU TIME: 41658.686664 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 635.174053 s ] [ CPU TIME: 41659.218319 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.709090 s ] [ CPU TIME: 44190.545028 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.709823 s ] [ CPU TIME: 44190.597918 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.710481 s ] [ CPU TIME: 44190.644959 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.725880 s ] [ CPU TIME: 44191.735788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.726166 s ] [ CPU TIME: 44191.756434 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.726799 s ] [ CPU TIME: 44191.801828 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.738602 s ] [ CPU TIME: 44192.646683 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.739217 s ] [ CPU TIME: 44192.690860 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.740944 s ] [ CPU TIME: 44192.814576 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.749323 s ] [ CPU TIME: 44193.408240 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.751313 s ] [ CPU TIME: 44193.549409 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.752124 s ] [ CPU TIME: 44193.607218 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.753147 s ] [ CPU TIME: 44193.680199 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.753755 s ] [ CPU TIME: 44193.724336 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.754040 s ] [ CPU TIME: 44193.744955 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10 + 2 -153.6972642670 0.000000 0.713E-11 -153.6815034913 2.000000 0.314E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.252151 GB ] [ VIRT MEM : 33.143646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.679805 s ] [ CPU TIME: 44260.225481 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.251835 GB ] [ VIRT MEM : 33.141293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.680993 s ] [ CPU TIME: 44260.310510 s ] <<<<< .. + +* Energy of state 1 -153.6972642670184 +* S^2 of state 1 0.1031183335685697E-11 +* Energy of state 2 -153.6815034913420 +* S^2 of state 2 2.000000012585772 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.051495 s ] [ CPU TIME: 44278.443172 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.115486 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.052354 s ] [ CPU TIME: 44278.504223 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.056100 s ] [ CPU TIME: 44278.768909 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.056493 s ] [ CPU TIME: 44278.797589 s ] <<<<< .. + +* Number of generators 1530 + +.. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.056778 s ] [ CPU TIME: 44278.818186 s ] <<<<< .. + +* Number of selectors 1530 +* Number of comb teeth 2 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6972642670184 +* PT2 Energy denominator -153.6815034913420 + +.. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.084834 s ] [ CPU TIME: 44280.804415 s ] <<<<< .. + +* Number of generators 753 + +.. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.085137 s ] [ CPU TIME: 44280.825642 s ] <<<<< .. + +* Number of selectors 753 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 753 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079388138279319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.328686 GB ] [ VIRT MEM : 33.240940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.140524 s ] [ CPU TIME: 44284.172350 s ] <<<<< .. + + 3 -154.3911968245 0.230 2.1819446158 0.3434124582 718.9722 + 752 -154.5896190840 0.00 2.4414757049 0.4856764779 718.9886 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1391.119135 s ] [ CPU TIME: 95893.382786 s ] <<<<< .. + +* Number of generators 783 + +.. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1391.119424 s ] [ CPU TIME: 95893.404891 s ] <<<<< .. + +* Number of selectors 783 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 783 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079402968659997 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3034092349 0.230 2.0292214382 0.2553845867 103.8478 + 302 -154.4874457255 0.392E-02 2.3850009729 0.3505689806 105.1298 + 311 -154.4881138773 0.382E-02 2.3856045881 0.3511634547 106.6999 + 312 -154.4882402050 0.381E-02 2.3857344236 0.3512856807 107.7279 + 313 -154.4882028434 0.380E-02 2.3856693014 0.3512328132 109.1400 + 321 -154.4890240898 0.372E-02 2.3864879605 0.3520115091 110.4290 + 329 -154.4890305929 0.363E-02 2.3863433706 0.3519231592 111.7678 + 330 -154.4891472521 0.362E-02 2.3864638854 0.3520364162 114.2093 + 355 -154.4893705627 0.344E-02 2.3870747466 0.3521522258 117.7408 + 376 -154.4890222927 0.335E-02 2.3870317703 0.3518504636 119.3656 + 382 -154.4887659592 0.333E-02 2.3870050364 0.3515705121 120.7048 + 384 -154.4888350795 0.331E-02 2.3870504905 0.3516249265 121.7072 + 389 -154.4889392410 0.327E-02 2.3870839805 0.3516883861 123.7363 + 405 -154.4890910374 0.319E-02 2.3877175361 0.3518059660 125.1344 + 407 -154.4892799175 0.318E-02 2.3879062128 0.3519902018 127.4608 + 425 -154.4894827256 0.308E-02 2.3881351244 0.3521270963 129.2483 + 438 -154.4899135417 0.300E-02 2.3884299721 0.3524829467 130.7048 + 443 -154.4898777503 0.297E-02 2.3883066496 0.3524058269 131.7776 + 455 -154.4900863868 0.289E-02 2.3883689458 0.3525394249 134.5188 + 456 -154.4897421423 0.291E-02 2.3882228965 0.3522321384 135.6880 + 479 -154.4902792864 0.278E-02 2.3885200435 0.3526450746 136.9801 + 486 -154.4903487344 0.276E-02 2.3888080587 0.3527151637 138.0985 + 493 -154.4904629884 0.273E-02 2.3888447485 0.3527919191 139.5352 + 508 -154.4905084492 0.267E-02 2.3889850596 0.3527874408 141.3665 + 515 -154.4908136404 0.264E-02 2.3892537455 0.3530718176 142.7685 + 517 -154.4904810091 0.265E-02 2.3890769838 0.3527642959 143.7819 + 545 -154.4899306111 0.260E-02 2.3893043226 0.3522386757 147.0339 + 555 -154.4903324647 0.256E-02 2.3896391030 0.3526114928 149.0772 + 565 -154.4906298596 0.252E-02 2.3898544893 0.3528745468 150.7648 + 587 -154.4901819857 0.248E-02 2.3897164510 0.3524214083 152.4457 + 593 -154.4903019359 0.245E-02 2.3897773188 0.3525185078 153.9638 + 608 -154.4905495277 0.240E-02 2.3898742637 0.3527080036 156.1626 + 641 -154.4909420913 0.229E-02 2.3899388618 0.3529745131 159.2968 + 651 -154.4906855282 0.226E-02 2.3897453048 0.3526878294 160.7002 + 664 -154.4911765031 0.223E-02 2.3901828005 0.3531580889 162.4293 + 692 -154.4910806510 0.217E-02 2.3901663639 0.3530182783 163.6546 + 707 -154.4912770515 0.213E-02 2.3902414797 0.3531706360 164.8007 + 720 -154.4914359251 0.209E-02 2.3902984221 0.3532924926 166.3417 + 722 -154.4913946788 0.209E-02 2.3902293162 0.3532410956 167.4793 + 737 -154.4912816066 0.207E-02 2.3903211628 0.3531369242 168.8238 + 755 -154.4914155737 0.204E-02 2.3904729249 0.3532589096 170.0414 + 760 -154.4911960989 0.204E-02 2.3903302574 0.3530479026 171.1533 + 782 -154.4915250362 0.00 2.3910420418 0.3530171278 172.0119 +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.115486 + +.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.174054 s ] [ CPU TIME: 108223.422530 s ] <<<<< .. + +* Number of generators 1530 + +.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.174305 s ] [ CPU TIME: 108223.441012 s ] <<<<< .. + +* Number of selectors 1530 +* Number of comb teeth 2 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.006561 0.9934818 + # Total weight 1.006561 2.101697 +* Correlation ratio 0.5778476083714709E-03 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69726427 -153.68150349 +# Excit. (au) 0.00000000 0.01576078 +# Excit. (eV) 0.00000000 0.42887272 +# PT2 -0.89235482 0.00000000 -0.81002154 0.00000000 +# rPT2 -0.60063872 0.00000000 -0.59867797 0.00000000 +# +# E+PT2 -154.58961908 0.00000000 -154.49152504 0.00000000 +# E+rPT2 -154.29790299 0.00000000 -154.28018146 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09809405 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.66927604 0.00000000 +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 1.031183335685697E-012 + E = -153.697264267018 + Variance = 2.44147570490587 + PT norm = 0.696904927468987 + PT2 = -0.892354816985198 + rPT2 = -0.600638719291152 + E+PT2 = -154.589619084004 +/- 0.000000000000000E+000 + E+rPT2 = -154.297902986310 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000001258577 + E = -153.681503491342 + Variance = 2.39104204176588 + PT norm = 0.594152444891765 + PT2 = -0.810021544808152 + rPT2 = -0.598677968062893 + E+PT2 = -154.491525036150 +/- 0.000000000000000E+000 + E+rPT2 = -154.280181459405 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.576077567642642E-002 0.428872718305919 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.809404785347275E-002 2.66927604429229 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.772152690466555E-002 0.482227497692466 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.191642 s ] [ CPU TIME: 108224.662116 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.091128171567 + Vee = 149.217079228941 + Vecp = 0.000000000000000E+000 + T = 153.338213038992 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.609107046024 + Vee = 149.361318583629 + Vecp = 0.000000000000000E+000 + T = 153.727713334436 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.291726 s ] [ CPU TIME: 108231.606967 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.307870 s ] [ CPU TIME: 108232.725137 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.338365 s ] [ CPU TIME: 108234.865773 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.391167 s ] [ CPU TIME: 108238.548272 s ] <<<<< .. + +* Number of unique alpha determinants 4016 +* Number of unique beta determinants 4016 + +.. >>>>> [ RES MEM : 26.575661 GB ] [ VIRT MEM : 33.442074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1564.011496 s ] [ CPU TIME: 108282.480089 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12666 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3525081649422646E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6972903157 0.000020 0.329E+00 -153.6815066450 1.999999 0.195E+00 + 2 -153.9607919474 0.000352 0.142E-01 -153.9163532338 2.000027 0.140E-01 + 3 -153.9761765049 0.000060 0.530E-03 -153.9290315413 2.000002 0.625E-03 + 4 -153.9770581046 0.000006 0.546E-04 -153.9300359083 2.000000 0.740E-04 + 5 -153.9771550102 0.000001 0.146E-04 -153.9301629857 2.000000 0.138E-04 + 6 -153.9771851063 0.000000 0.666E-05 -153.9301924960 2.000000 0.547E-05 + 7 -153.9772002292 0.000000 0.198E-05 -153.9302018247 2.000000 0.199E-05 + 8 -153.9772049164 0.000000 0.949E-06 -153.9302053583 2.000000 0.648E-06 + 9 -153.9772070674 0.000000 0.332E-06 -153.9302066349 2.000000 0.168E-06 + 10 -153.9772077646 0.000000 0.116E-06 -153.9302069864 2.000000 0.729E-07 + 11 -153.9772079895 0.000000 0.331E-07 -153.9302071519 2.000000 0.259E-07 + 12 -153.9772080597 0.000000 0.115E-07 -153.9302072140 2.000000 0.930E-08 + 13 -153.9772080859 0.000000 0.320E-08 -153.9302072304 2.000000 0.223E-08 + 14 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09 + 1 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09 + 2 -153.9772080937 0.000000 0.279E-09 -153.9302072362 2.000000 0.225E-09 + 3 -153.9772080945 0.000000 0.117E-09 -153.9302072368 2.000000 0.108E-09 + 4 -153.9772080948 0.000000 0.347E-10 -153.9302072370 2.000000 0.320E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.592251 GB ] [ VIRT MEM : 33.457848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.029776 s ] [ CPU TIME: 108928.795748 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.583908 GB ] [ VIRT MEM : 33.449333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.031465 s ] [ CPU TIME: 108928.917702 s ] <<<<< .. + +* Energy of state 1 -153.9772080947751 +* S^2 of state 1 0.1237885425927611E-10 +* Energy of state 2 -153.9302072370355 +* S^2 of state 2 1.999999964503732 +* Saved determinants 12666 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.006561 0.9934818 + # Total weight 1.006561 1.976338 + +.. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.748304 s ] [ CPU TIME: 108961.852839 s ] <<<<< .. + +* Number of generators 8885 + +.. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.748609 s ] [ CPU TIME: 108961.875562 s ] <<<<< .. + +* Number of selectors 8885 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9772080947751 +* PT2 Energy denominator -153.9302072370355 + +.. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.765479 s ] [ CPU TIME: 108963.085200 s ] <<<<< .. + +* Number of generators 2729 + +.. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.765760 s ] [ CPU TIME: 108963.106211 s ] <<<<< .. + +* Number of selectors 2729 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* Number of tasks 2729 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3867364668473601 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4150478084 0.131E-03 1.7746139876 0.1241090872 895.5808 + 1161 -154.4158343336 0.00 1.7785827705 0.1242803457 895.6143 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2469.450312 s ] [ CPU TIME: 173206.155239 s ] <<<<< .. + +* Number of generators 6161 + +.. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2469.450613 s ] [ CPU TIME: 173206.176915 s ] <<<<< .. + +* Number of selectors 6161 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 6161 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3869064244255424 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3577454336 0.306E-03 1.7522153406 0.1198977300 259.2817 + 13 -154.3578366731 0.128E-03 1.7519908585 0.1199340321 288.0410 +========== ================= =========== =============== =============== ================= + n_d = 17912 + Using pt2-matching weight in selection + # PT2 weight 1.006561 0.9934818 + # Total weight 1.006561 1.976338 + +.. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2757.720304 s ] [ CPU TIME: 193873.595020 s ] <<<<< .. + +* Number of generators 8885 + +.. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2757.720605 s ] [ CPU TIME: 193873.617141 s ] <<<<< .. + +* Number of selectors 8885 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.050684 0.9517614 + # Total weight 1.050684 1.893343 +* Correlation ratio 0.4180762015480358 + +Summary at N_det = 12666 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.97720809 -153.93020724 +# Excit. (au) 0.00000000 0.04700086 +# Excit. (eV) 0.00000000 1.27895898 +# PT2 -0.43862624 0.00000000 -0.42765716 0.00009556 +# rPT2 -0.39013956 0.00000000 -0.38185960 0.00008533 +# +# E+PT2 -154.41583433 0.00000000 -154.35786440 0.00009556 +# E+rPT2 -154.36734765 0.00000000 -154.31206683 0.00008533 +# Excit. (au) 0.00000000 0.00000000 0.05796994 0.00009556 +# Excit. (eV) 0.00000000 0.00000000 1.57744295 0.00260045 +# ============ ============================= ============================= + + N_det = 12666 + N_states = 2 + N_sop = 3676 + + * State 1 + < S^2 > = 1.237885425927611E-011 + E = -153.977208094775 + Variance = 1.77858277053074 + PT norm = 0.352534176576939 + PT2 = -0.438626238840222 + rPT2 = -0.390139559528425 + E+PT2 = -154.415834333615 +/- 0.000000000000000E+000 + E+rPT2 = -154.367347654304 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999996450373 + E = -153.930207237035 + Variance = 1.75228786853819 + PT norm = 0.346313425962402 + PT2 = -0.427657159564485 + rPT2 = -0.381859596747526 + E+PT2 = -154.357864396600 +/- 9.556478509845595E-005 + E+rPT2 = -154.312066833783 +/- 8.533080642943804E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.700085773964702E-002 1.27895898243523 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.796993701538367E-002 1.57744294939725 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.528082052055083E-002 1.50426833384167 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.092882473468 + Vee = 149.322371871261 + Vecp = 0.000000000000000E+000 + T = 153.954730870816 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.667348064972 + Vee = 148.962430042058 + Vecp = 0.000000000000000E+000 + T = 153.936139149264 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6006 -154.49605654 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5987 -154.36822322 0.12783332 3.47852316 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6952 +* Number of unique beta determinants 6952 + +.. >>>>> [ RES MEM : 26.973042 GB ] [ VIRT MEM : 33.742634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2758.825590 s ] [ CPU TIME: 193944.911853 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30595 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7242669537663460E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9772110911 0.000002 0.442E-01 -153.9302276406 2.000002 0.422E-01 + 2 -154.0853032403 0.000011 0.338E-02 -154.0356648942 2.000003 0.341E-02 + 3 -154.0877866479 0.000003 0.296E-03 -154.0383382122 2.000001 0.263E-03 + 4 -154.0880901033 0.000001 0.117E-04 -154.0386662478 2.000000 0.124E-04 + 5 -154.0881106159 0.000000 0.119E-05 -154.0386892430 2.000000 0.109E-05 + 6 -154.0881129767 0.000000 0.292E-06 -154.0386912699 2.000000 0.310E-06 + 7 -154.0881136525 0.000000 0.114E-06 -154.0386918591 2.000000 0.725E-07 + 8 -154.0881139416 0.000000 0.273E-07 -154.0386920739 2.000000 0.259E-07 + 9 -154.0881140037 0.000000 0.868E-08 -154.0386921348 2.000000 0.109E-07 + 10 -154.0881140228 0.000000 0.222E-08 -154.0386921583 2.000000 0.330E-08 + 11 -154.0881140284 0.000000 0.787E-09 -154.0386921655 2.000000 0.888E-09 + 12 -154.0881140301 0.000000 0.252E-09 -154.0386921676 2.000000 0.295E-09 + 13 -154.0881140308 0.000000 0.722E-10 -154.0386921682 2.000000 0.966E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.039734 GB ] [ VIRT MEM : 33.783165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2771.965955 s ] [ CPU TIME: 194793.040789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.020760 GB ] [ VIRT MEM : 33.762154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2771.969002 s ] [ CPU TIME: 194793.250943 s ] <<<<< .. + +* Energy of state 1 -154.0881140307515 +* S^2 of state 1 0.2143551526362877E-10 +* Energy of state 2 -154.0386921682010 +* S^2 of state 2 1.999999956434654 +* Saved determinants 30595 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.050684 0.9517614 + # Total weight 1.050684 1.891061 + +.. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2773.157228 s ] [ CPU TIME: 194842.925384 s ] <<<<< .. + +* Number of generators 26706 + +.. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2773.157822 s ] [ CPU TIME: 194842.968559 s ] <<<<< .. + +* Number of selectors 26706 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0881140307515 +* PT2 Energy denominator -154.0386921682010 + +.. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2773.221647 s ] [ CPU TIME: 194847.488125 s ] <<<<< .. + +* Number of generators 7552 + +.. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2773.222163 s ] [ CPU TIME: 194847.524632 s ] <<<<< .. + +* Number of selectors 7552 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* Number of tasks 7552 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8184738346934318 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3993477578 0.622E-03 1.4508318612 0.0742641394 1357.4462 + 1850 -154.4000840765 0.831E-06 1.4543875289 0.0744241161 1359.3106 + 1858 -154.4000840664 0.829E-06 1.4543875148 0.0744241126 1360.5795 + 1859 -154.4000840687 0.829E-06 1.4543875404 0.0744241126 1362.1121 + 1876 -154.4000840426 0.824E-06 1.4543873201 0.0744241084 1364.4337 + 1898 -154.4000840092 0.818E-06 1.4543872310 0.0744241001 1365.6289 + 1916 -154.4000839692 0.813E-06 1.4543872372 0.0744240879 1367.7014 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4141.630585 s ] [ CPU TIME: 292918.662097 s ] <<<<< .. + +* Number of generators 19182 + +.. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4141.630926 s ] [ CPU TIME: 292918.687273 s ] <<<<< .. + +* Number of selectors 19182 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19571 +* Number of fragmented tasks 389 +* Number of threads for PT2 72 +* Memory (Gb) 0.8190873158723115 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3448284953 0.101E-02 1.4350649085 0.0725265283 344.3838 + 9 -154.3453703127 0.259E-03 1.4392225189 0.0725645154 364.3866 + 12 -154.3452879063 0.221E-03 1.4388538108 0.0725500748 398.7375 + 14 -154.3451495074 0.252E-03 1.4378479478 0.0725338702 430.1568 +========== ================= =========== =============== =============== ================= + n_d = 43267 + Using pt2-matching weight in selection + # PT2 weight 1.050684 0.9517614 + # Total weight 1.050684 1.891061 + +.. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4571.953219 s ] [ CPU TIME: 323791.444527 s ] <<<<< .. + +* Number of generators 26706 + +.. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4571.953566 s ] [ CPU TIME: 323791.470009 s ] <<<<< .. + +* Number of selectors 26706 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.084995 0.9216631 + # Total weight 1.084995 1.831259 +* Correlation ratio 0.5739753307597654 + +Summary at N_det = 30595 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08811403 -154.03869217 +# Excit. (au) 0.00000000 0.04942186 +# Excit. (eV) 0.00000000 1.34483790 +# PT2 -0.31196999 0.00000081 -0.30645734 0.00025178 +# rPT2 -0.29036020 0.00000075 -0.28573209 0.00023475 +# +# E+PT2 -154.40008402 0.00000081 -154.34514951 0.00025178 +# E+rPT2 -154.37847423 0.00000075 -154.32442425 0.00023475 +# Excit. (au) 0.00000000 0.00000114 0.05493452 0.00025178 +# Excit. (eV) 0.00000000 0.00003109 1.49484493 0.00685137 +# ============ ============================= ============================= + + N_det = 30595 + N_states = 2 + N_sop = 5836 + + * State 1 + < S^2 > = 2.143551526362877E-011 + E = -154.088114030752 + Variance = 1.45438749203993 + PT norm = 0.272807805253154 + PT2 = -0.311969993562947 + rPT2 = -0.290360197586229 + E+PT2 = -154.400084024314 +/- 8.079653942493460E-007 + E+rPT2 = -154.378474228338 +/- 7.519985779329110E-007 + + * State 2 + < S^2 > = 1.99999995643465 + E = -154.038692168201 + Variance = 1.43784794778162 + PT norm = 0.269321128480257 + PT2 = -0.306457339210336 + rPT2 = -0.285732085216181 + E+PT2 = -154.345149507411 +/- 2.517817895699244E-004 + E+rPT2 = -154.324424253417 +/- 2.347541616678298E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.942186255050274E-002 1.34483790461394 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.493451690311346E-002 1.49484492874926 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.404997492055941E-002 1.47077530601609 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.151409370452 + Vee = 149.185125917993 + Vecp = 0.000000000000000E+000 + T = 154.039597785092 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.713198123615 + Vee = 148.821429076579 + Vecp = 0.000000000000000E+000 + T = 154.014505242219 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3901 -154.41085281 + -0.6006 -154.46344438 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3819 -154.36115579 0.04969702 1.35232531 + -0.5987 -154.36563782 0.09780656 2.66145304 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13417 +* Number of unique beta determinants 13417 + +.. >>>>> [ RES MEM : 27.545940 GB ] [ VIRT MEM : 34.079403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4574.536704 s ] [ CPU TIME: 323918.729709 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73877 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1593303307890892 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0881206905 0.000004 0.248E-01 -154.0386970307 2.000001 0.228E-01 + 2 -154.1679095737 0.000003 0.167E-02 -154.1128221240 2.000002 0.118E-02 + 3 -154.1695192693 0.000001 0.219E-03 -154.1142546276 2.000000 0.171E-03 + 4 -154.1697595011 0.000000 0.768E-05 -154.1144310026 2.000000 0.680E-05 + 5 -154.1697750513 0.000000 0.847E-06 -154.1144439302 2.000000 0.559E-06 + 6 -154.1697768001 0.000000 0.165E-06 -154.1144451105 2.000000 0.791E-07 + 7 -154.1697771970 0.000000 0.636E-07 -154.1144452643 2.000000 0.264E-07 + 8 -154.1697773610 0.000000 0.143E-07 -154.1144453177 2.000000 0.577E-08 + 9 -154.1697773986 0.000000 0.341E-08 -154.1144453335 2.000000 0.185E-08 + 10 -154.1697774063 0.000000 0.951E-09 -154.1144453375 2.000000 0.586E-09 + 11 -154.1697774089 0.000000 0.240E-09 -154.1144453390 2.000000 0.153E-09 + 12 -154.1697774096 0.000000 0.886E-10 -154.1144453393 2.000000 0.479E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.625488 GB ] [ VIRT MEM : 34.164639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4603.735665 s ] [ CPU TIME: 325280.869201 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.582577 GB ] [ VIRT MEM : 34.114826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4603.741823 s ] [ CPU TIME: 325281.312207 s ] <<<<< .. + +* Energy of state 1 -154.1697774095533 +* S^2 of state 1 0.1012594157702709E-10 +* Energy of state 2 -154.1144453393409 +* S^2 of state 2 2.000000060829623 +* Saved determinants 73877 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.084995 0.9216631 + # Total weight 1.084995 1.832415 + +.. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4605.919642 s ] [ CPU TIME: 325345.590404 s ] <<<<< .. + +* Number of generators 69627 + +.. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4605.920116 s ] [ CPU TIME: 325345.623902 s ] <<<<< .. + +* Number of selectors 69627 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.1697774095533 +* PT2 Energy denominator -154.1144453393409 + +.. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4605.995943 s ] [ CPU TIME: 325351.069652 s ] <<<<< .. + +* Number of generators 19775 + +.. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4605.996294 s ] [ CPU TIME: 325351.095464 s ] <<<<< .. + +* Number of selectors 19775 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 20104 +* Number of fragmented tasks 329 +* Number of threads for PT2 72 +* Memory (Gb) 1.860786893405020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3962635468 0.218E-02 1.1768734161 0.0476054575 1149.7238 + 80 -154.3944617783 0.911E-04 1.1679749525 0.0472610367 1163.6887 + 84 -154.3944613711 0.876E-04 1.1678836370 0.0472630924 1167.1724 + 85 -154.3944533549 0.869E-04 1.1678264984 0.0472618075 1183.4236 + 86 -154.3944562947 0.860E-04 1.1677778734 0.0472639868 1193.8937 + 87 -154.3944547837 0.850E-04 1.1677681245 0.0472635726 1200.2156 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5806.622494 s ] [ CPU TIME: 411466.812727 s ] <<<<< .. + +* Number of generators 49921 + +.. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5806.622943 s ] [ CPU TIME: 411466.845393 s ] <<<<< .. + +* Number of selectors 49921 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 56986 +* Number of fragmented tasks 5604 +* Number of threads for PT2 72 +* Memory (Gb) 1.862392372153699 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3408145797 0.111E-02 1.1732314822 0.0477356356 328.9437 + 4 -154.3402901150 0.932E-03 1.1704627708 0.0476338213 398.2897 + 6 -154.3403016968 0.797E-03 1.1709536006 0.0476123733 458.4706 + 7 -154.3403898350 0.674E-03 1.1704189170 0.0476646584 468.3136 + 9 -154.3402735030 0.549E-03 1.1700267556 0.0476366963 543.8081 + 11 -154.3402130783 0.495E-03 1.1694151246 0.0476426320 575.0166 + 12 -154.3401669251 0.453E-03 1.1695582832 0.0476177868 603.6453 + 13 -154.3400397638 0.446E-03 1.1686959862 0.0475971405 611.1006 + 14 -154.3402055609 0.446E-03 1.1699384303 0.0476176365 615.8095 + 15 -154.3399949699 0.459E-03 1.1685965736 0.0475811380 623.5456 + 16 -154.3399805216 0.429E-03 1.1685791295 0.0475790581 642.9755 + 17 -154.3401542639 0.439E-03 1.1696117095 0.0476083844 653.4408 +========== ================= =========== =============== =============== ================= + n_d = 104477 + Using pt2-matching weight in selection + # PT2 weight 1.084995 0.9216631 + # Total weight 1.084995 1.832415 + +.. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6491.216532 s ] [ CPU TIME: 460578.024909 s ] <<<<< .. + +* Number of generators 69627 + +.. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6491.217405 s ] [ CPU TIME: 460578.087371 s ] <<<<< .. + +* Number of selectors 69627 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.068763 0.9356609 + # Total weight 1.068763 1.860244 +* Correlation ratio 0.6879023441049964 + +Summary at N_det = 73877 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16977741 -154.11444534 +# Excit. (au) 0.00000000 0.05533207 +# Excit. (eV) 0.00000000 1.50566291 +# PT2 -0.22467380 0.00008407 -0.22570892 0.00043942 +# rPT2 -0.21453427 0.00008028 -0.21545162 0.00041945 +# +# E+PT2 -154.39445121 0.00008407 -154.34015426 0.00043942 +# E+rPT2 -154.38431168 0.00008028 -154.32989696 0.00041945 +# Excit. (au) 0.00000000 0.00011889 0.05429695 0.00044739 +# Excit. (eV) 0.00000000 0.00323526 1.47749580 0.01217422 +# ============ ============================= ============================= + + N_det = 73877 + N_states = 2 + N_sop = 10931 + + * State 1 + < S^2 > = 1.012594157702709E-011 + E = -154.169777409553 + Variance = 1.16774996260846 + PT norm = 0.217400519403010 + PT2 = -0.224673802738760 + rPT2 = -0.214534272458087 + E+PT2 = -154.394451212292 +/- 8.407038758980266E-005 + E+rPT2 = -154.384311682011 +/- 8.027629041299079E-005 + + * State 2 + < S^2 > = 2.00000006082962 + E = -154.114445339341 + Variance = 1.16961170954014 + PT norm = 0.218193456477112 + PT2 = -0.225708924598606 + rPT2 = -0.215451620995977 + E+PT2 = -154.340154263939 +/- 4.394242978473208E-004 + E+rPT2 = -154.329896960337 +/- 4.194547355386624E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.533207021244380E-002 1.50566290953551 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.429694835259821E-002 1.47749579803516 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.441472167456141E-002 1.48070057461287 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.160881987315 + Vee = 149.070717379666 + Vecp = 0.000000000000000E+000 + T = 154.081815561479 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.728427962350 + Vee = 148.728583543633 + Vecp = 0.000000000000000E+000 + T = 154.046827442760 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2904 -154.40082759 + -0.3901 -154.40576064 + -0.6006 -154.44321685 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2857 -154.34667408 0.05415351 1.47359267 + -0.3819 -154.35404172 0.05171892 1.40734398 + -0.5987 -154.36087794 0.08233890 2.24055658 + =========== =================== =================== =================== + +* Number of unique beta determinants 28461 +* Number of unique alpha determinants 28461 + +.. >>>>> [ RES MEM : 27.734478 GB ] [ VIRT MEM : 33.802101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6497.179624 s ] [ CPU TIME: 460978.773365 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178358 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3665463849902153 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1697778831 0.000000 0.128E-01 -154.1144469422 2.000000 0.135E-01 + 2 -154.2201865108 0.000001 0.548E-03 -154.1668460040 2.000001 0.561E-03 + 3 -154.2212546599 0.000000 0.129E-03 -154.1679626951 2.000000 0.108E-03 + 4 -154.2213679330 0.000000 0.732E-05 -154.1680688869 2.000000 0.721E-05 + 5 -154.2213814891 0.000000 0.647E-06 -154.1680824575 2.000000 0.880E-06 + 6 -154.2213828723 0.000000 0.752E-07 -154.1680840908 2.000000 0.773E-07 + 7 -154.2213830589 0.000000 0.164E-07 -154.1680842988 2.000000 0.108E-07 + 8 -154.2213830990 0.000000 0.530E-08 -154.1680843228 2.000000 0.273E-08 + 9 -154.2213831146 0.000000 0.113E-08 -154.1680843284 2.000000 0.594E-09 + 10 -154.2213831180 0.000000 0.269E-09 -154.1680843301 2.000000 0.167E-09 + 11 -154.2213831187 0.000000 0.722E-10 -154.1680843305 2.000000 0.684E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.046173 GB ] [ VIRT MEM : 34.140732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6553.523088 s ] [ CPU TIME: 464860.754255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.950512 GB ] [ VIRT MEM : 34.020607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6553.536021 s ] [ CPU TIME: 464861.683708 s ] <<<<< .. + +* Energy of state 1 -154.2213831187069 +* S^2 of state 1 0.3615548110717023E-11 +* Energy of state 2 -154.1680843305123 +* S^2 of state 2 2.000000025185000 +* Saved determinants 178358 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.068763 0.9356609 + # Total weight 1.068763 1.863267 + +.. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6559.712972 s ] [ CPU TIME: 464969.661028 s ] <<<<< .. + +* Number of generators 173031 + +.. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6559.713693 s ] [ CPU TIME: 464969.712649 s ] <<<<< .. + +* Number of selectors 173031 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.2213831187069 +* PT2 Energy denominator -154.1680843305123 + +.. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6559.937664 s ] [ CPU TIME: 464985.574441 s ] <<<<< .. + +* Number of generators 49815 + +.. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6559.938063 s ] [ CPU TIME: 464985.603730 s ] <<<<< .. + +* Number of selectors 49815 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 55549 +* Number of fragmented tasks 4684 +* Number of threads for PT2 72 +* Memory (Gb) 4.376937251724303 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3916683167 0.159E-02 0.9453438195 0.0334344040 830.7475 + 18 -154.3913529992 0.372E-03 0.9437570343 0.0333794119 961.7713 + 24 -154.3910300450 0.291E-03 0.9420851289 0.0333085094 982.6813 + 27 -154.3909850568 0.288E-03 0.9413887164 0.0333123992 1005.9644 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7620.681038 s ] [ CPU TIME: 541077.634080 s ] <<<<< .. + +* Number of generators 123455 + +.. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7620.681713 s ] [ CPU TIME: 541077.682332 s ] <<<<< .. + +* Number of selectors 123455 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 145819 +* Number of fragmented tasks 8352 +* Number of threads for PT2 72 +* Memory (Gb) 4.380884877778589 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3386596067 0.102E-02 0.9542058780 0.0331111950 689.9583 + 6 -154.3385007056 0.909E-03 0.9510409818 0.0331532317 698.1324 + 8 -154.3390478262 0.831E-03 0.9540501971 0.0332560065 815.6454 + 9 -154.3390790190 0.667E-03 0.9546915106 0.0332497403 891.1303 + 11 -154.3392584281 0.556E-03 0.9559416024 0.0332752905 933.8484 + 12 -154.3393299128 0.512E-03 0.9568412633 0.0332757211 1066.2514 + 15 -154.3389531820 0.448E-03 0.9538514115 0.0332379578 1108.3810 + 18 -154.3388693091 0.375E-03 0.9538210898 0.0332115437 1236.0045 + 20 -154.3386345667 0.385E-03 0.9526974215 0.0331621168 1245.3964 + 21 -154.3385469961 0.376E-03 0.9522064494 0.0331444477 1297.8024 + 24 -154.3386389209 0.346E-03 0.9531973439 0.0331469356 1384.1264 + 26 -154.3386013329 0.338E-03 0.9529684292 0.0331385899 1390.2934 + 27 -154.3386727304 0.333E-03 0.9532230117 0.0331573108 1460.5312 + 28 -154.3386226871 0.324E-03 0.9530050048 0.0331458825 1572.7858 +========== ================= =========== =============== =============== ================= + n_d = 252236 + Using pt2-matching weight in selection + # PT2 weight 1.068763 0.9356609 + # Total weight 1.068763 1.863267 + +.. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9194.398308 s ] [ CPU TIME: 653971.141714 s ] <<<<< .. + +* Number of generators 173031 + +.. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9194.399009 s ] [ CPU TIME: 653971.192861 s ] <<<<< .. + +* Number of selectors 173031 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.012342 0.9878086 + # Total weight 1.012342 1.967114 +* Correlation ratio 0.7616407980478224 + +Summary at N_det = 178358 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.22138312 -154.16808433 +# Excit. (au) 0.00000000 0.05329879 +# Excit. (eV) 0.00000000 1.45033447 +# PT2 -0.16960194 0.00028833 -0.17053836 0.00032440 +# rPT2 -0.16413423 0.00027903 -0.16506706 0.00031400 +# +# E+PT2 -154.39098506 0.00028833 -154.33862269 0.00032440 +# E+rPT2 -154.38551735 0.00027903 -154.33315139 0.00031400 +# Excit. (au) 0.00000000 0.00040775 0.05236237 0.00043402 +# Excit. (eV) 0.00000000 0.01109554 1.42485321 0.01181017 +# ============ ============================= ============================= + + N_det = 178358 + N_states = 2 + N_sop = 22718 + + * State 1 + < S^2 > = 3.615548110717023E-012 + E = -154.221383118707 + Variance = 0.941388716377399 + PT norm = 0.182516846391134 + PT2 = -0.169601938082598 + rPT2 = -0.164134232988191 + E+PT2 = -154.390985056789 +/- 2.883253242444736E-004 + E+rPT2 = -154.385517351695 +/- 2.790301601558984E-004 + + * State 2 + < S^2 > = 2.00000002518500 + E = -154.168084330512 + Variance = 0.953005004801831 + PT norm = 0.182060106821534 + PT2 = -0.170538356616423 + rPT2 = -0.165067063137722 + E+PT2 = -154.338622687129 +/- 3.244041194176277E-004 + E+rPT2 = -154.333151393650 +/- 3.139964306240412E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.329878819452460E-002 1.45033446606227 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.236236966069929E-002 1.42485320991608 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.236595804501576E-002 1.42495085486502 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.151142974065 + Vee = 148.982820318502 + Vecp = 0.000000000000000E+000 + T = 154.108367900241 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.746192677903 + Vee = 148.653541640013 + Vecp = 0.000000000000000E+000 + T = 154.085995070762 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2145 -154.38944377 + -0.2904 -154.39558725 + -0.3901 -154.40078149 + -0.6006 -154.42996847 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2155 -154.34381339 0.04563039 1.24166651 + -0.2857 -154.34529793 0.05028932 1.36844263 + -0.3819 -154.35042169 0.05035980 1.37036053 + -0.5987 -154.35704797 0.07292051 1.98426887 + =========== =================== =================== =================== + +* Number of unique beta determinants 61981 +* Number of unique alpha determinants 61981 + +.. >>>>> [ RES MEM : 31.668423 GB ] [ VIRT MEM : 36.958221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9214.193462 s ] [ CPU TIME: 655381.238529 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430596 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8540331348776817 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2213831940 0.000000 0.697E-02 -154.1680843482 2.000000 0.760E-02 + 2 -154.2515878264 0.000001 0.347E-03 -154.2014178415 2.000000 0.346E-03 + 3 -154.2524379444 0.000000 0.330E-04 -154.2023550318 2.000000 0.367E-04 + 4 -154.2525122492 0.000000 0.602E-05 -154.2024370309 2.000000 0.687E-05 + 5 -154.2525227310 0.000000 0.757E-06 -154.2024501923 2.000000 0.152E-05 + 6 -154.2525243121 0.000000 0.140E-06 -154.2024525146 2.000000 0.306E-06 + 7 -154.2525245684 0.000000 0.173E-07 -154.2024530393 2.000000 0.465E-07 + 8 -154.2525246066 0.000000 0.407E-08 -154.2024531389 2.000000 0.558E-08 + 9 -154.2525246167 0.000000 0.820E-09 -154.2024531533 2.000000 0.159E-08 + 10 -154.2525246190 0.000000 0.244E-09 -154.2024531569 2.000000 0.444E-09 + 11 -154.2525246196 0.000000 0.637E-10 -154.2024531582 2.000000 0.119E-09 + 12 -154.2525246197 0.000000 0.156E-10 -154.2024531585 2.000000 0.395E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 32.220612 GB ] [ VIRT MEM : 37.551170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9446.200744 s ] [ CPU TIME: 671770.186603 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.778004 GB ] [ VIRT MEM : 37.068737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9446.295772 s ] [ CPU TIME: 671777.012329 s ] <<<<< .. + +* Energy of state 1 -154.2525246197167 +* S^2 of state 1 0.4755090581332053E-11 +* Energy of state 2 -154.2024531585316 +* S^2 of state 2 2.000000003421312 +* Saved determinants 430596 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.012342 0.9878086 + # Total weight 1.012342 1.967156 + +.. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9457.204451 s ] [ CPU TIME: 671947.195284 s ] <<<<< .. + +* Number of generators 421753 + +.. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9457.205746 s ] [ CPU TIME: 671947.288847 s ] <<<<< .. + +* Number of selectors 421753 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.2525246197167 +* PT2 Energy denominator -154.2024531585316 + +.. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9457.689640 s ] [ CPU TIME: 671979.030179 s ] <<<<< .. + +* Number of generators 119912 + +.. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9457.690247 s ] [ CPU TIME: 671979.074271 s ] <<<<< .. + +* Number of selectors 119912 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 134867 +* Number of fragmented tasks 5817 +* Number of threads for PT2 72 +* Memory (Gb) 10.45129692643881 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3894562042 0.191E-02 0.7866665293 0.0259291688 731.7467 + 6 -154.3896321837 0.906E-03 0.7917945837 0.0258464591 1006.2085 + 9 -154.3899846925 0.892E-03 0.7950496891 0.0258722224 1052.4505 + 12 -154.3902364937 0.624E-03 0.7975432454 0.0258952705 1136.2275 + 13 -154.3900638097 0.599E-03 0.7964630630 0.0258659773 1149.0835 + 14 -154.3902197160 0.576E-03 0.7969774210 0.0259064687 1185.3267 + 15 -154.3901691003 0.538E-03 0.7963545307 0.0259048988 1259.0415 + 17 -154.3902568427 0.477E-03 0.7971987283 0.0259159930 1279.7665 + 18 -154.3902694099 0.450E-03 0.7971720927 0.0259187865 1363.8566 + 19 -154.3901907734 0.432E-03 0.7967639117 0.0259016784 1380.7156 + 20 -154.3901238844 0.415E-03 0.7962486476 0.0258896659 1432.0632 + 22 -154.3901557338 0.360E-03 0.7961241788 0.0259040437 1485.7295 + 24 -154.3902738135 0.324E-03 0.7967578371 0.0259253049 1543.9435 + 26 -154.3901367580 0.317E-03 0.7957015187 0.0259067590 1596.1065 + 27 -154.3901327449 0.337E-03 0.7959362182 0.0258975356 1710.5156 + 29 -154.3902429716 0.321E-03 0.7964806324 0.0259215719 1759.7030 + 30 -154.3902483380 0.310E-03 0.7963998606 0.0259265980 1811.3456 + 31 -154.3902112272 0.302E-03 0.7963357455 0.0259165872 1813.2745 + 32 -154.3901919825 0.293E-03 0.7962429832 0.0259131168 1839.2206 + 33 -154.3903742482 0.295E-03 0.7969064269 0.0259581760 1873.3905 + 34 -154.3903092948 0.294E-03 0.7965332558 0.0259464193 2029.0656 + 38 -154.3903469939 0.249E-03 0.7962289153 0.0259678716 2045.7856 + 40 -154.3904141558 0.241E-03 0.7966701540 0.0259792881 2066.6702 + 41 -154.3903468331 0.229E-03 0.7962575719 0.0259676537 2122.9353 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 34.562721 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11583.237419 s ] [ CPU TIME: 824361.034649 s ] <<<<< .. + +* Number of generators 302502 + +.. >>>>> [ RES MEM : 34.562973 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11583.249326 s ] [ CPU TIME: 824361.878572 s ] <<<<< .. + +* Number of selectors 302502 +* Number of comb teeth 100 +* pt2_n_tasks_max 31 +* Number of tasks 360808 +* Number of fragmented tasks 10618 +* Number of threads for PT2 72 +* Memory (Gb) 10.46105293758214 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3365039493 0.185E-02 0.7831529867 0.0248910819 949.6069 + 4 -154.3375979348 0.176E-02 0.7891324779 0.0250928492 1008.7338 + 5 -154.3374648647 0.128E-02 0.7883490550 0.0250644730 1083.4339 + 6 -154.3370021580 0.114E-02 0.7859679849 0.0249761397 1356.6757 + 7 -154.3370746342 0.958E-03 0.7863149255 0.0249927457 1589.7658 + 12 -154.3374491669 0.553E-03 0.7879885604 0.0250617090 1604.0958 + 14 -154.3373651203 0.518E-03 0.7880656543 0.0250319271 1896.3718 + 18 -154.3371906101 0.526E-03 0.7869214025 0.0250047988 1998.0358 + 19 -154.3371279799 0.502E-03 0.7866001475 0.0249925453 2094.5888 + 20 -154.3370617915 0.508E-03 0.7864219235 0.0249735928 2246.6090 + 21 -154.3371181587 0.487E-03 0.7868480012 0.0249829234 2326.8328 + 22 -154.3371243611 0.464E-03 0.7867107886 0.0249903510 2504.1205 + 27 -154.3370275927 0.382E-03 0.7860612471 0.0249723086 2511.7998 + 29 -154.3372316535 0.396E-03 0.7865978333 0.0250289073 2580.8358 + 30 -154.3373736352 0.409E-03 0.7875321772 0.0250517325 2756.8348 + 33 -154.3374678846 0.370E-03 0.7883458801 0.0250607343 2794.3150 + 34 -154.3374569042 0.359E-03 0.7884165596 0.0250560903 3068.5103 + 35 -154.3374991585 0.351E-03 0.7885032612 0.0250670973 3082.0838 + 39 -154.3375718116 0.324E-03 0.7884946821 0.0250915309 3100.0258 + 40 -154.3375295512 0.319E-03 0.7881458043 0.0250869828 3428.2058 + 43 -154.3376122659 0.274E-03 0.7884685257 0.0251073170 3526.5919 + 47 -154.3374881132 0.217E-03 0.7876467338 0.0250865362 3875.7018 + 48 -154.3375653235 0.213E-03 0.7880569866 0.0251026364 3876.8548 + 60 -154.3375352626 0.182E-03 0.7878000872 0.0250982781 3911.1087 + 61 -154.3375068848 0.182E-03 0.7876248762 0.0250928607 3912.5987 + 64 -154.3375555289 0.178E-03 0.7878789349 0.0251027922 3967.1941 + 65 -154.3375219537 0.178E-03 0.7877035392 0.0250957332 3976.7645 +========== ================= =========== =============== =============== ================= + n_d = 608954 + Using pt2-matching weight in selection + # PT2 weight 1.012342 0.9878086 + # Total weight 1.012342 1.967156 + +.. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15562.684989 s ] [ CPU TIME: 1109805.953405 s ] <<<<< .. + +* Number of generators 421753 + +.. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15562.686232 s ] [ CPU TIME: 1109806.041880 s ] <<<<< .. + +* Number of selectors 421753 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 1.019058 0.9812987 + # Total weight 1.019058 1.954192 +* Correlation ratio 0.8052967156721379 + +Summary at N_det = 430596 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25252462 -154.20245316 +# Excit. (au) 0.00000000 0.05007146 +# Excit. (eV) 0.00000000 1.36251439 +# PT2 -0.13782221 0.00022946 -0.13506222 0.00016864 +# rPT2 -0.13433388 0.00022366 -0.13175636 0.00016451 +# +# E+PT2 -154.39034683 0.00022946 -154.33751538 0.00016864 +# E+rPT2 -154.38685850 0.00022366 -154.33420951 0.00016451 +# Excit. (au) 0.00000000 0.00032451 0.05283145 0.00028477 +# Excit. (eV) 0.00000000 0.00883041 1.43761760 0.00774898 +# ============ ============================= ============================= + + N_det = 430596 + N_states = 2 + N_sop = 48419 + + * State 1 + < S^2 > = 4.755090581332053E-012 + E = -154.252524619717 + Variance = 0.796257571930950 + PT norm = 0.161144822023865 + PT2 = -0.137822213364919 + rPT2 = -0.134333877751966 + E+PT2 = -154.390346833082 +/- 2.294643769861463E-004 + E+rPT2 = -154.386858497469 +/- 2.236565413796644E-004 + + * State 2 + < S^2 > = 2.00000000342131 + E = -154.202453158532 + Variance = 0.787758964579840 + PT norm = 0.158400601493148 + PT2 = -0.135062222270613 + rPT2 = -0.131756356398397 + E+PT2 = -154.337515380802 +/- 1.686412816546038E-004 + E+rPT2 = -154.334209514930 +/- 1.645135141094225E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.007146118509809E-002 1.36251439071756 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.283145227940431E-002 1.43761760311121 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.264898253867045E-002 1.43265234662106 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.151545181110 + Vee = 148.926714142395 + Vecp = 0.000000000000000E+000 + T = 154.133734782382 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.757395155141 + Vee = 148.601188842311 + Vecp = 0.000000000000000E+000 + T = 154.115181517682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1641 -154.39290411 + -0.2145 -154.39085170 + -0.2904 -154.39437316 + -0.3901 -154.39856315 + -0.6006 -154.42216390 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1651 -154.33839478 0.05450933 1.48327486 + -0.2155 -154.34139809 0.04945362 1.34570203 + -0.2857 -154.34340138 0.05097178 1.38701340 + -0.3819 -154.34767820 0.05088495 1.38465065 + -0.5987 -154.35389680 0.06826711 1.85764338 + =========== =================== =================== =================== + +* Number of unique beta determinants 133681 +* Number of unique alpha determinants 133681 + +.. >>>>> [ RES MEM : 37.259937 GB ] [ VIRT MEM : 42.000576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15645.401388 s ] [ CPU TIME: 1115593.251063 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1039789 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.989148490130901 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2525246442 0.000000 0.422E-02 -154.2024531877 2.000000 0.464E-02 + 2 -154.2711489836 0.000000 0.347E-03 -154.2234874526 2.000000 0.305E-03 + 3 -154.2718063319 0.000000 0.686E-04 -154.2242279900 2.000000 0.554E-04 + 4 -154.2719147360 0.000000 0.220E-04 -154.2243308971 2.000000 0.186E-04 + 5 -154.2719475980 0.000000 0.468E-05 -154.2243608373 2.000000 0.335E-05 + 6 -154.2719554846 0.000000 0.871E-06 -154.2243678452 2.000000 0.634E-06 + 7 -154.2719576199 0.000000 0.171E-06 -154.2243692896 2.000000 0.946E-07 + 8 -154.2719580136 0.000000 0.347E-07 -154.2243695231 2.000000 0.191E-07 + 9 -154.2719580874 0.000000 0.673E-08 -154.2243695689 2.000000 0.463E-08 + 10 -154.2719581028 0.000000 0.128E-08 -154.2243695808 2.000000 0.117E-08 + 11 -154.2719581058 0.000000 0.279E-09 -154.2243695840 2.000000 0.387E-09 + 12 -154.2719581065 0.000000 0.614E-10 -154.2243695850 2.000000 0.113E-09 + 13 -154.2719581067 0.000000 0.173E-10 -154.2243695853 2.000000 0.343E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 38.411251 GB ] [ VIRT MEM : 43.197578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16703.333387 s ] [ CPU TIME: 1189270.972541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.295757 GB ] [ VIRT MEM : 42.035458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16703.479023 s ] [ CPU TIME: 1189277.479953 s ] <<<<< .. + +* Energy of state 1 -154.2719581066772 +* S^2 of state 1 0.7140818764800380E-11 +* Energy of state 2 -154.2243695853145 +* S^2 of state 2 1.999999992264759 +* Saved determinants 1039789 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.019058 0.9812987 + # Total weight 1.019058 1.952986 + +.. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16730.046762 s ] [ CPU TIME: 1189652.681968 s ] <<<<< .. + +* Number of generators 1020093 + +.. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16730.049406 s ] [ CPU TIME: 1189652.872603 s ] <<<<< .. + +* Number of selectors 1020093 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 +* PT2 Energy denominator -154.2719581066772 +* PT2 Energy denominator -154.2243695853145 + +.. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16731.258800 s ] [ CPU TIME: 1189711.168656 s ] <<<<< .. + +* Number of generators 278800 + +.. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16731.259766 s ] [ CPU TIME: 1189711.238858 s ] <<<<< .. + +* Number of selectors 278800 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 314175 +* Number of fragmented tasks 6653 +* Number of threads for PT2 72 +* Memory (Gb) 25.12124724686146 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3901115853 0.521E-03 0.7059828309 0.0214837039 996.1129 + 4 -154.3903620590 0.569E-03 0.7081898450 0.0215265181 1074.4517 + 5 -154.3902243247 0.472E-03 0.7062720600 0.0215180237 1189.0505 + 6 -154.3901808945 0.413E-03 0.7045657006 0.0215383158 1307.1524 + 7 -154.3903303976 0.422E-03 0.7033532192 0.0216257172 2032.2436 + 15 -154.3902705700 0.460E-03 0.7025652214 0.0216394896 2044.9485 + 18 -154.3904378899 0.423E-03 0.7040385409 0.0216565397 2094.1998 + 19 -154.3903266897 0.407E-03 0.7034833134 0.0216307373 2240.7307 + 20 -154.3903551265 0.387E-03 0.7034038522 0.0216415248 2425.1917 + 25 -154.3903528543 0.327E-03 0.7031256485 0.0216477302 2497.2215 + 27 -154.3903721277 0.312E-03 0.7030640210 0.0216580380 2690.8523 + 28 -154.3902695375 0.318E-03 0.7022643120 0.0216447401 2725.7631 + 29 -154.3902923673 0.305E-03 0.7023377807 0.0216498795 2842.9575 + 30 -154.3903028892 0.295E-03 0.7022425882 0.0216572470 2871.0200 + 31 -154.3903689523 0.300E-03 0.7027954357 0.0216653050 2925.1447 + 32 -154.3903858189 0.291E-03 0.7028883730 0.0216680300 3293.4904 + 38 -154.3906931920 0.295E-03 0.7049914079 0.0217130439 3553.6165 + 43 -154.3906256624 0.301E-03 0.7045912240 0.0217004594 3582.1360 + 44 -154.3906699400 0.297E-03 0.7049616417 0.0217047714 3605.8555 + 45 -154.3906972014 0.296E-03 0.7052410077 0.0217062392 3696.9964 + 49 -154.3906544828 0.287E-03 0.7048957922 0.0217027642 3822.8065 + 50 -154.3906327324 0.282E-03 0.7047409178 0.0217003534 3921.8147 + 54 -154.3905871448 0.266E-03 0.7045380918 0.0216913108 3951.8947 + 56 -154.3905982669 0.257E-03 0.7046907339 0.0216908965 4031.8655 + 58 -154.3905756274 0.252E-03 0.7044101190 0.0216905815 4094.3049 + 62 -154.3904792492 0.234E-03 0.7037655358 0.0216742320 4156.2245 + 63 -154.3904415145 0.219E-03 0.7034778205 0.0216702760 4157.4045 + 64 -154.3904201861 0.217E-03 0.7033262015 0.0216670716 4162.7878 + 65 -154.3904079360 0.214E-03 0.7033487676 0.0216630292 4262.1440 + 68 -154.3904384587 0.214E-03 0.7034122214 0.0216704554 4267.7274 + 69 -154.3904522058 0.211E-03 0.7034089479 0.0216747645 4285.8265 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21020.627868 s ] [ CPU TIME: 1494280.495504 s ] <<<<< .. + +* Number of generators 743204 + +.. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21020.629863 s ] [ CPU TIME: 1494280.639250 s ] <<<<< .. + +* Number of selectors 743204 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 +* Number of tasks 871511 +* Number of fragmented tasks 12290 +* Number of threads for PT2 72 +* Memory (Gb) 25.14601003780961 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3396583668 0.122E-02 0.6932431172 0.0206990858 1975.2399 + 5 -154.3378971959 0.149E-02 0.6840391041 0.0203473095 2132.9888 + 6 -154.3380128155 0.120E-02 0.6847311481 0.0203647120 2555.7790 + 7 -154.3380399417 0.101E-02 0.6855115157 0.0203467510 2713.8507 + 8 -154.3378383419 0.895E-03 0.6850811796 0.0202968699 2905.4581 + 12 -154.3383794705 0.614E-03 0.6875187031 0.0204078583 3185.1739 + 14 -154.3381685492 0.542E-03 0.6862361546 0.0203729890 3565.6465 + 19 -154.3382500931 0.482E-03 0.6865558323 0.0203881712 3647.6889 + 20 -154.3380905696 0.485E-03 0.6855698068 0.0203617422 4191.3318 + 25 -154.3375319194 0.457E-03 0.6823387327 0.0202635689 4238.5310 + 28 -154.3375637930 0.381E-03 0.6821382262 0.0202815342 4685.9149 + 29 -154.3375644175 0.367E-03 0.6820878749 0.0202845039 4736.9109 + 30 -154.3377130653 0.385E-03 0.6827205663 0.0203186084 4883.4666 + 32 -154.3376976572 0.349E-03 0.6825892522 0.0203174978 5148.0641 + 34 -154.3377360038 0.360E-03 0.6826936841 0.0203294911 5163.2612 + 37 -154.3377483304 0.345E-03 0.6828385333 0.0203300163 5455.1788 + 39 -154.3378850674 0.348E-03 0.6835616596 0.0203580051 5502.6539 + 41 -154.3378322672 0.324E-03 0.6832874177 0.0203475750 5821.6299 + 45 -154.3378509718 0.305E-03 0.6833206979 0.0203519794 6070.3722 + 47 -154.3377187291 0.286E-03 0.6825700406 0.0203281706 6426.8442 + 50 -154.3376150060 0.282E-03 0.6820692661 0.0203097917 6594.4438 + 59 -154.3376316666 0.253E-03 0.6823113927 0.0203063721 6619.7968 + 63 -154.3376916647 0.243E-03 0.6827834284 0.0203133014 7136.4042 + 67 -154.3376060694 0.224E-03 0.6820286313 0.0203040575 7463.3919 + 68 -154.3375884065 0.221E-03 0.6819927544 0.0202990473 7466.6239 + 76 -154.3375865614 0.206E-03 0.6820068083 0.0202978465 7619.0735 + 80 -154.3376226940 0.198E-03 0.6823225026 0.0202998211 7626.0737 + 84 -154.3375438356 0.195E-03 0.6818550201 0.0202861755 7695.8962 +========== ================= =========== =============== =============== ================= + n_d = 1470483 + Using pt2-matching weight in selection + # PT2 weight 1.019058 0.9812987 + # Total weight 1.019058 1.952986 + +.. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28722.130497 s ] [ CPU TIME: 2045060.932232 s ] <<<<< .. + +* Number of generators 1020093 + +.. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28722.133045 s ] [ CPU TIME: 2045061.115621 s ] <<<<< .. + +* Number of selectors 1020093 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 + Using pt2-matching weight in selection + # PT2 weight 1.122699 0.8907107 + # Total weight 1.122699 1.772698 +* Correlation ratio 0.8322177512589458 + +Summary at N_det = 1039789 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27195811 -154.22436959 +# Excit. (au) 0.00000000 0.04758852 +# Excit. (eV) 0.00000000 1.29495013 +# PT2 -0.11844518 0.00021399 -0.11317425 0.00019456 +# rPT2 -0.11593323 0.00020945 -0.11092403 0.00019069 +# +# E+PT2 -154.39040328 0.00021399 -154.33754384 0.00019456 +# E+rPT2 -154.38789134 0.00020945 -154.33529361 0.00019069 +# Excit. (au) 0.00000000 0.00030263 0.05285945 0.00028921 +# Excit. (eV) 0.00000000 0.00823504 1.43837938 0.00786993 +# ============ ============================= ============================= + + N_det = 1039789 + N_states = 2 + N_sop = 99339 + + * State 1 + < S^2 > = 7.140818764800380E-012 + E = -154.271958106677 + Variance = 0.703065000748313 + PT norm = 0.147197757430960 + PT2 = -0.118445176048121 + rPT2 = -0.115933229911676 + E+PT2 = -154.390403282725 +/- 2.139931710216277E-004 + E+rPT2 = -154.387891336589 +/- 2.094548745953128E-004 + + * State 2 + < S^2 > = 1.99999999226476 + E = -154.224369585315 + Variance = 0.681855020135704 + PT norm = 0.142429545608778 + PT2 = -0.113174250298881 + rPT2 = -0.110924026043574 + E+PT2 = -154.337543835613 +/- 1.945560146771258E-004 + E+rPT2 = -154.335293611358 +/- 1.906876907245817E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.758852136262703E-002 1.29495013037180 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.285944711186752E-002 1.43837938160127 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.259772523075412E-002 1.43125756368458 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.144853183738 + Vee = 148.882875114529 + Vecp = 0.000000000000000E+000 + T = 154.151448325916 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.780506701275 + Vee = 148.572991046107 + Vecp = 0.000000000000000E+000 + T = 154.144574433238 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1343 -154.39439874 + -0.1641 -154.39350292 + -0.2145 -154.39173855 + -0.2904 -154.39406252 + -0.3901 -154.39747812 + -0.6006 -154.41730588 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1318 -154.34106600 0.05333273 1.45125820 + -0.1651 -154.33949732 0.05400559 1.46956760 + -0.2155 -154.34102530 0.05071325 1.37997848 + -0.2857 -154.34264235 0.05142017 1.39921458 + -0.3819 -154.34617851 0.05129961 1.39593399 + -0.5987 -154.35177841 0.06552747 1.78309398 + =========== =================== =================== =================== + +* Number of unique beta determinants 272069 +* Number of unique alpha determinants 272069 + +.. >>>>> [ RES MEM : 45.053780 GB ] [ VIRT MEM : 50.095406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29036.776613 s ] [ CPU TIME: 2066558.062579 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2510286 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.570857487618923 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2719581159 0.000000 0.311E-02 -154.2243696006 2.000000 0.304E-02 + 2 -154.2856249657 0.000000 0.335E-03 -154.2382889028 2.000000 0.259E-03 + 3 -154.2861082517 0.000000 0.735E-04 -154.2387592667 2.000000 0.573E-04 + 4 -154.2862212213 0.000000 0.181E-04 -154.2388484657 2.000000 0.948E-05 + 5 -154.2862633268 0.000001 0.397E-05 -154.2388716911 2.000000 0.189E-05 + 6 -154.2862760523 0.000000 0.127E-05 -154.2388772070 2.000000 0.407E-06 + 7 -154.2862794439 0.000000 0.313E-06 -154.2388785159 2.000000 0.857E-07 + 8 -154.2862802041 0.000000 0.928E-07 -154.2388787602 2.000000 0.170E-07 + 9 -154.2862803997 0.000000 0.241E-07 -154.2388788039 2.000000 0.440E-08 + 10 -154.2862804529 0.000000 0.448E-08 -154.2388788152 2.000000 0.103E-08 + 11 -154.2862804636 0.000000 0.874E-09 -154.2388788185 2.000000 0.294E-09 + 12 -154.2862804655 0.000000 0.198E-09 -154.2388788194 2.000000 0.997E-10 + 13 -154.2862804660 0.000000 0.442E-10 -154.2388788197 2.000000 0.279E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 47.922649 GB ] [ VIRT MEM : 53.072483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33102.526953 s ] [ CPU TIME: 2343620.211374 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 45.229527 GB ] [ VIRT MEM : 50.265831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33102.888307 s ] [ CPU TIME: 2343627.513259 s ] <<<<< .. + +* Energy of state 1 -154.2862804660209 +* S^2 of state 1 0.4928063049029109E-10 +* Energy of state 2 -154.2388788196815 +* S^2 of state 2 2.000000005589300 +* Saved determinants 2510286 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.122699 0.8907107 + # Total weight 1.122699 1.768184 + +.. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33163.932368 s ] [ CPU TIME: 2344400.033691 s ] <<<<< .. + +* Number of generators 2461575 + +.. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33163.938037 s ] [ CPU TIME: 2344400.435797 s ] <<<<< .. + +* Number of selectors 2461575 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 +* PT2 Energy denominator -154.2862804660209 +* PT2 Energy denominator -154.2388788196815 + +.. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33167.216487 s ] [ CPU TIME: 2344532.014990 s ] <<<<< .. + +* Number of generators 671501 + +.. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33167.218121 s ] [ CPU TIME: 2344532.016565 s ] <<<<< .. + +* Number of selectors 671501 +* Number of comb teeth 100 +* pt2_n_tasks_max 68 +* Number of tasks 745862 +* Number of fragmented tasks 7323 +* Number of threads for PT2 72 +* Memory (Gb) 60.53272832285613 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3910449690 0.266E-03 0.6346740273 0.0187165813 1646.1588 + 4 -154.3919387299 0.914E-03 0.6392704314 0.0189099274 1996.4368 + 5 -154.3917746186 0.676E-03 0.6385218464 0.0188814282 2024.5048 + 6 -154.3910974001 0.946E-03 0.6354549414 0.0187250069 2350.8340 + 7 -154.3912381929 0.806E-03 0.6355694684 0.0187692522 2448.8378 + 8 -154.3909235930 0.766E-03 0.6336185679 0.0187130884 2675.0235 + 9 -154.3909920695 0.673E-03 0.6349555774 0.0187043066 2802.9078 + 11 -154.3905715974 0.674E-03 0.6328044426 0.0186206191 3003.3858 + 12 -154.3908490860 0.658E-03 0.6347168335 0.0186615509 3569.8787 + 18 -154.3912443039 0.518E-03 0.6374612626 0.0187112602 3701.1660 + 19 -154.3910730775 0.507E-03 0.6368217973 0.0186689713 3861.0824 + 20 -154.3910192031 0.484E-03 0.6367670772 0.0186513060 4160.7728 + 24 -154.3909853096 0.412E-03 0.6371591334 0.0186280221 4220.2588 + 27 -154.3909342349 0.387E-03 0.6368390753 0.0186155920 4466.7299 + 28 -154.3910392908 0.387E-03 0.6375594179 0.0186305087 4551.8288 + 29 -154.3911084341 0.374E-03 0.6379869861 0.0186438545 4750.5299 + 30 -154.3910651625 0.364E-03 0.6376803395 0.0186380808 4894.4509 + 32 -154.3909620699 0.353E-03 0.6369270337 0.0186213865 4932.1819 + 33 -154.3909881144 0.343E-03 0.6373829914 0.0186201467 5372.0528 + 39 -154.3911212421 0.314E-03 0.6376901333 0.0186573034 5553.2653 + 41 -154.3910275076 0.289E-03 0.6371901557 0.0186395828 5675.1600 + 42 -154.3909719395 0.287E-03 0.6368313056 0.0186304115 5719.1176 + 43 -154.3909879818 0.288E-03 0.6369082086 0.0186332903 5826.4330 + 44 -154.3909682031 0.282E-03 0.6368920776 0.0186271238 5885.8519 + 46 -154.3909898451 0.282E-03 0.6369522909 0.0186319766 6146.9841 + 49 -154.3907965775 0.286E-03 0.6356776011 0.0186006832 6235.0835 + 51 -154.3907994369 0.283E-03 0.6357257523 0.0186010458 6352.3361 + 54 -154.3908393101 0.266E-03 0.6356944812 0.0186146682 6426.6448 + 56 -154.3908595587 0.257E-03 0.6357421152 0.0186211353 6469.6580 + 58 -154.3907951138 0.260E-03 0.6352796994 0.0186107754 6482.9322 + 59 -154.3907828334 0.263E-03 0.6353299290 0.0186057860 6645.1691 + 60 -154.3908076167 0.260E-03 0.6355773271 0.0186070489 6663.7369 + 61 -154.3908237649 0.256E-03 0.6356912270 0.0186085971 6751.8058 + 62 -154.3908773295 0.253E-03 0.6362021897 0.0186134988 6766.8660 + 67 -154.3908177501 0.241E-03 0.6358694683 0.0186015235 6792.8400 + 68 -154.3908070530 0.238E-03 0.6357193814 0.0186015249 6870.9775 + 69 -154.3908237184 0.235E-03 0.6358748006 0.0186032816 6961.2810 + 70 -154.3908620089 0.235E-03 0.6361781873 0.0186074799 7089.7298 + 71 -154.3908363456 0.231E-03 0.6359837819 0.0186044086 7150.0560 + 73 -154.3907846734 0.230E-03 0.6356385732 0.0185955210 7152.4038 + 74 -154.3908536980 0.237E-03 0.6361075238 0.0186061284 7356.4803 + 76 -154.3907993440 0.232E-03 0.6358352863 0.0185957995 7372.9790 + 78 -154.3908357551 0.228E-03 0.6361031187 0.0186008933 7501.2127 + 81 -154.3908190679 0.218E-03 0.6361993987 0.0185923119 7576.5309 + 82 -154.3908108939 0.216E-03 0.6361128255 0.0185914952 7640.6780 + 83 -154.3908209794 0.213E-03 0.6361178148 0.0185943543 7763.2970 + 85 -154.3908626807 0.210E-03 0.6363326250 0.0186021534 7820.1608 + 87 -154.3909250062 0.212E-03 0.6366225587 0.0186151794 7830.1129 + 89 -154.3909269969 0.208E-03 0.6367196601 0.0186134215 7845.2355 + 90 -154.3909001978 0.207E-03 0.6365634360 0.0186089507 7894.6188 + 91 -154.3908988912 0.206E-03 0.6365759244 0.0186078046 7964.3503 + 93 -154.3909109141 0.202E-03 0.6367492650 0.0186078606 8079.0553 + 95 -154.3908908568 0.202E-03 0.6365506831 0.0186063442 8540.6035 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41717.066067 s ] [ CPU TIME: 2955735.813755 s ] <<<<< .. + +* Number of generators 1794990 + +.. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41717.070131 s ] [ CPU TIME: 2955735.817754 s ] <<<<< .. + +* Number of selectors 1794990 +* Number of comb teeth 100 +* pt2_n_tasks_max 180 +* Number of tasks 2060542 +* Number of fragmented tasks 13334 +* Number of threads for PT2 72 +* Memory (Gb) 60.59256922192871 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3380373351 0.171E-02 0.6172995299 0.0171957904 3527.0810 + 4 -154.3389068398 0.149E-02 0.6218029574 0.0173438566 3795.9528 + 6 -154.3390821940 0.989E-03 0.6225962086 0.0173755083 3797.1437 + 7 -154.3389950507 0.833E-03 0.6212959947 0.0173780700 4656.5107 + 9 -154.3383996943 0.753E-03 0.6172356877 0.0172909709 4691.2998 + 10 -154.3382087321 0.699E-03 0.6156093700 0.0172692283 4707.1960 + 12 -154.3378436583 0.630E-03 0.6132780297 0.0172086547 4916.8201 + 13 -154.3376930636 0.580E-03 0.6125614528 0.0171781166 5245.7950 + 14 -154.3374763927 0.580E-03 0.6111715898 0.0171411224 5967.8167 + 18 -154.3376602020 0.467E-03 0.6123752999 0.0171716319 6177.0689 + 19 -154.3377770507 0.446E-03 0.6131203041 0.0171887132 6491.4327 + 22 -154.3379948594 0.403E-03 0.6145087818 0.0172224761 7227.7166 + 27 -154.3381882586 0.392E-03 0.6155587974 0.0172563355 7615.7640 + 28 -154.3380523659 0.401E-03 0.6147385875 0.0172326205 7754.9638 + 29 -154.3379471728 0.402E-03 0.6139922663 0.0172181296 8734.7328 + 35 -154.3379568014 0.344E-03 0.6139308923 0.0172247255 9465.8639 + 36 -154.3379925875 0.336E-03 0.6139695814 0.0172351152 9514.6527 + 38 -154.3379061056 0.324E-03 0.6134159263 0.0172220934 9562.4632 + 40 -154.3377774068 0.323E-03 0.6125913083 0.0172015950 10218.1378 + 41 -154.3376936472 0.326E-03 0.6121369391 0.0171860805 10303.8918 + 44 -154.3378370069 0.321E-03 0.6132978050 0.0172041851 10349.6629 + 47 -154.3377801762 0.308E-03 0.6131612917 0.0171904062 10605.0690 + 51 -154.3378564488 0.303E-03 0.6138673224 0.0171973054 10811.5828 + 53 -154.3378421088 0.292E-03 0.6138325978 0.0171941535 11044.6870 + 55 -154.3378870551 0.287E-03 0.6140962696 0.0172023645 11052.4498 + 56 -154.3378214356 0.289E-03 0.6136999835 0.0171909987 11125.4929 + 58 -154.3377425013 0.280E-03 0.6131316396 0.0171784632 11993.2642 + 59 -154.3376743668 0.284E-03 0.6127225219 0.0171672146 12124.7826 + 65 -154.3376906003 0.287E-03 0.6130112162 0.0171645871 12219.1518 + 68 -154.3376462113 0.271E-03 0.6126749019 0.0171588496 12260.6807 + 71 -154.3376183537 0.260E-03 0.6124856795 0.0171539939 12511.0868 + 73 -154.3376327563 0.253E-03 0.6124841209 0.0171574906 12988.7759 + 78 -154.3376654669 0.244E-03 0.6128402488 0.0171603582 13319.6728 + 80 -154.3376449555 0.240E-03 0.6127002778 0.0171579960 13346.3712 + 82 -154.3375789065 0.239E-03 0.6123488666 0.0171457240 13353.2627 + 83 -154.3375700474 0.236E-03 0.6122985211 0.0171444824 13370.7380 + 85 -154.3375656796 0.232E-03 0.6122283068 0.0171450029 13438.5627 + 86 -154.3375589232 0.229E-03 0.6121877953 0.0171438276 13499.4630 + 87 -154.3375776656 0.227E-03 0.6123415535 0.0171461721 14191.8167 + 91 -154.3375887542 0.218E-03 0.6123501364 0.0171495843 14473.3158 + 95 -154.3375782209 0.213E-03 0.6122920011 0.0171463272 14866.1301 + 107 -154.3376324482 0.182E-03 0.6124633371 0.0171605181 14965.5527 + 108 -154.3376042615 0.183E-03 0.6122470181 0.0171565254 14973.4858 + 111 -154.3375858353 0.181E-03 0.6121394440 0.0171534970 15033.4017 + 112 -154.3376043353 0.180E-03 0.6121789542 0.0171585168 15121.6816 + 114 -154.3376665612 0.179E-03 0.6125439522 0.0171691827 15124.7230 +========== ================= =========== =============== =============== ================= + n_d = 3550080 + Using pt2-matching weight in selection + # PT2 weight 1.122699 0.8907107 + # Total weight 1.122699 1.768184 + +.. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56858.304865 s ] [ CPU TIME: 4040735.820296 s ] <<<<< .. + +* Number of generators 2461575 + +.. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56858.310562 s ] [ CPU TIME: 4040736.224237 s ] <<<<< .. + +* Number of selectors 2461575 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 + Using pt2-matching weight in selection + # PT2 weight 1.269669 0.7876071 + # Total weight 1.269669 1.563509 +* Correlation ratio 0.8516037886245477 + +Summary at N_det = 2510286 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.28628047 -154.23887882 +# Excit. (au) 0.00000000 0.04740165 +# Excit. (eV) 0.00000000 1.28986500 +# PT2 -0.10461039 0.00020157 -0.09878774 0.00017909 +# rPT2 -0.10269953 0.00019789 -0.09712027 0.00017607 +# +# E+PT2 -154.39089086 0.00020157 -154.33766656 0.00017909 +# E+rPT2 -154.38897999 0.00019789 -154.33599909 0.00017607 +# Excit. (au) 0.00000000 0.00028506 0.05322430 0.00026964 +# Excit. (eV) 0.00000000 0.00775690 1.44830742 0.00733717 +# ============ ============================= ============================= + + N_det = 2510286 + N_states = 2 + N_sop = 196565 + + * State 1 + < S^2 > = 4.928063049029109E-011 + E = -154.286280466021 + Variance = 0.636550683089395 + PT norm = 0.136405074029119 + PT2 = -0.104610390797002 + rPT2 = -0.102699528027205 + E+PT2 = -154.390890856818 +/- 2.015683822906340E-004 + E+rPT2 = -154.388979994048 +/- 1.978864390883108E-004 + + * State 2 + < S^2 > = 2.00000000558930 + E = -154.238878819681 + Variance = 0.612543952179124 + PT norm = 0.131031228041989 + PT2 = -9.878774152790912E-002 + rPT2 = -9.712026593602563E-002 + E+PT2 = -154.337666561209 +/- 1.790915817040356E-004 + E+rPT2 = -154.335999085617 +/- 1.760686272707781E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.740164633938093E-002 1.28986499999190 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.322429560847383E-002 1.44830741875641 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.298090843058390E-002 1.44168451372144 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.136316391778 + Vee = 148.844512490690 + Vecp = 0.000000000000000E+000 + T = 154.166951798451 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.800068171474 + Vee = 148.554381871875 + Vecp = 0.000000000000000E+000 + T = 154.168235843301 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1159 -154.39742847 + -0.1343 -154.39571953 + -0.1641 -154.39442409 + -0.2145 -154.39263725 + -0.2904 -154.39418537 + -0.3901 -154.39699609 + -0.6006 -154.41410421 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1109 -154.34096265 0.05646582 1.53651382 + -0.1318 -154.34102303 0.05469650 1.48836825 + -0.1651 -154.33994989 0.05447420 1.48231907 + -0.2155 -154.34092107 0.05171618 1.40726953 + -0.2857 -154.34224478 0.05194059 1.41337602 + -0.3819 -154.34525291 0.05174318 1.40800410 + -0.5987 -154.35029466 0.06380955 1.73634704 + =========== =================== =================== =================== + +* Number of unique beta determinants 535767 +* Number of unique alpha determinants 535767 + +.. >>>>> [ RES MEM : 47.967377 GB ] [ VIRT MEM : 53.745804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58189.617877 s ] [ CPU TIME: 4130666.536474 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6046083 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.46342401206493 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2862685240 0.000004 0.277E-02 -154.0913015319 2.012692 0.109E+00 + 2 -154.2985302403 0.000001 0.353E-03 -154.2280840345 2.000964 0.122E-01 + 3 -154.2989499470 0.000000 0.602E-04 -154.2461646528 2.000220 0.130E-02 + 4 -154.2990546622 0.000000 0.130E-04 -154.2489533467 2.000054 0.408E-03 + 5 -154.2990908078 0.000001 0.405E-05 -154.2497375681 2.000017 0.895E-04 + 6 -154.2991058511 0.000000 0.166E-05 -154.2500027128 2.000003 0.256E-04 + 7 -154.2991109018 0.000000 0.492E-06 -154.2500678784 2.000001 0.489E-05 + 8 -154.2991119424 0.000000 0.126E-06 -154.2500811596 2.000000 0.132E-05 + 9 -154.2991122046 0.000000 0.378E-07 -154.2500839702 2.000000 0.361E-06 + 10 -154.2991122971 0.000000 0.109E-07 -154.2500848875 2.000000 0.862E-07 + 11 -154.2991123272 0.000000 0.238E-08 -154.2500851506 2.000000 0.234E-07 + 12 -154.2991123329 0.000000 0.597E-09 -154.2500852159 2.000000 0.745E-08 + 13 -154.2991123343 0.000000 0.121E-09 -154.2500852358 2.000000 0.196E-08 + 14 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09 + 1 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09 + 2 -154.2991123348 0.000000 0.891E-11 -154.2500852427 2.000000 0.197E-09 + 3 -154.2991123348 0.000000 0.320E-11 -154.2500852434 2.000000 0.815E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 55.122669 GB ] [ VIRT MEM : 60.888954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80812.409029 s ] [ CPU TIME: 5658674.253800 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.185463 GB ] [ VIRT MEM : 53.950462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80813.370255 s ] [ CPU TIME: 5658681.891054 s ] <<<<< .. + +* Energy of state 1 -154.2991123347872 +* S^2 of state 1 0.3122285482920039E-11 +* Energy of state 2 -154.2500852433604 +* S^2 of state 2 1.999999994105213 +* Saved determinants 6046083 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.269669 0.7876071 + # Total weight 1.269669 1.555511 + +.. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80965.163174 s ] [ CPU TIME: 5660573.912934 s ] <<<<< .. + +* Number of generators 5925010 + +.. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80965.176834 s ] [ CPU TIME: 5660574.881370 s ] <<<<< .. + +* Number of selectors 5925010 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2991123347872 +* PT2 Energy denominator -154.2500852433604 + +.. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80972.837408 s ] [ CPU TIME: 5660804.141974 s ] <<<<< .. + +* Number of generators 1808533 + +.. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80972.841557 s ] [ CPU TIME: 5660804.146060 s ] <<<<< .. + +* Number of selectors 1808533 +* Number of comb teeth 100 +* pt2_n_tasks_max 181 +* Number of tasks 1968397 +* Number of fragmented tasks 7918 +* Number of threads for PT2 58 +* Memory (Gb) 117.9234088544175 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3915776974 0.150E-02 0.5810157782 0.0159020586 3249.3109 + 4 -154.3920439347 0.106E-02 0.5843231303 0.0159559178 3725.0609 + 5 -154.3922679333 0.923E-03 0.5845905214 0.0160378992 4115.5140 + 6 -154.3925846771 0.784E-03 0.5872728815 0.0160725192 4322.0874 + 7 -154.3928098019 0.692E-03 0.5888379859 0.0160979663 5431.3783 + 10 -154.3919533707 0.910E-03 0.5843432356 0.0159302459 5518.8253 + 11 -154.3921282854 0.840E-03 0.5860115048 0.0159441661 5627.8484 + 12 -154.3925786165 0.859E-03 0.5877582305 0.0160472209 6449.9124 + 15 -154.3924971070 0.679E-03 0.5875429036 0.0160245201 6732.2572 + 18 -154.3924729695 0.561E-03 0.5874299216 0.0160177285 7160.8207 + 19 -154.3920021244 0.676E-03 0.5844717241 0.0159371700 7641.6316 + 20 -154.3919692359 0.641E-03 0.5844919203 0.0159290969 7806.9082 + 21 -154.3919183249 0.612E-03 0.5839426593 0.0159252822 8240.3335 + 24 -154.3917806124 0.565E-03 0.5823709338 0.0159179775 8548.5198 + 27 -154.3916223173 0.500E-03 0.5813551691 0.0158913136 8846.2091 + 28 -154.3915736293 0.484E-03 0.5809717379 0.0158842493 9454.8871 + 30 -154.3917138324 0.527E-03 0.5815544830 0.0159124699 9707.9403 + 32 -154.3917540277 0.489E-03 0.5814323471 0.0159299720 9881.3134 + 33 -154.3917302685 0.475E-03 0.5812021851 0.0159272775 10095.2733 + 34 -154.3916202293 0.465E-03 0.5804842826 0.0159089675 10291.6294 + 35 -154.3916112249 0.452E-03 0.5805269575 0.0159063997 10500.7445 + 37 -154.3915810697 0.420E-03 0.5803272700 0.0159018417 10608.6786 + 38 -154.3916150768 0.410E-03 0.5807432366 0.0159031031 10929.4870 + 41 -154.3917327576 0.382E-03 0.5814743376 0.0159206940 11321.5483 + 42 -154.3917642316 0.356E-03 0.5814915073 0.0159315296 11403.5250 + 43 -154.3917496824 0.348E-03 0.5813863576 0.0159288247 11528.2799 + 44 -154.3917749916 0.336E-03 0.5815434016 0.0159320572 12090.2233 + 46 -154.3918506357 0.333E-03 0.5817701730 0.0159502826 12644.6207 + 53 -154.3920419753 0.312E-03 0.5826578175 0.0159896689 13444.4078 + 61 -154.3919374854 0.293E-03 0.5821137219 0.0159726738 13553.9707 + 63 -154.3920111469 0.288E-03 0.5825004555 0.0159857026 13819.6971 + 69 -154.3921130888 0.261E-03 0.5829650186 0.0160071761 13834.9548 + 71 -154.3920357085 0.260E-03 0.5824655527 0.0159938819 14007.0206 + 72 -154.3920205936 0.257E-03 0.5823865426 0.0159923406 14074.3845 + 74 -154.3919642186 0.254E-03 0.5820856945 0.0159815961 14126.2009 + 75 -154.3919686693 0.249E-03 0.5820012787 0.0159859016 14213.1374 + 76 -154.3919265586 0.250E-03 0.5816175396 0.0159813341 14393.5274 + 77 -154.3919180691 0.246E-03 0.5815325646 0.0159801554 14564.1184 + 78 -154.3918866636 0.245E-03 0.5812599731 0.0159769598 14566.8002 + 79 -154.3918609003 0.244E-03 0.5809801040 0.0159755702 14656.2253 + 80 -154.3918545246 0.236E-03 0.5809576199 0.0159747574 14933.6239 + 82 -154.3918506879 0.231E-03 0.5809453970 0.0159739562 14943.4411 + 84 -154.3918710228 0.227E-03 0.5810024016 0.0159779946 15318.6544 + 87 -154.3919405007 0.232E-03 0.5812600682 0.0159938937 15417.6041 + 91 -154.3920164447 0.227E-03 0.5818353436 0.0160040773 15566.8514 + 92 -154.3920120567 0.225E-03 0.5818024884 0.0160030316 15769.1095 + 94 -154.3919958802 0.221E-03 0.5816884914 0.0160008942 15800.8575 + 96 -154.3920012010 0.219E-03 0.5818560963 0.0159976254 16108.5423 + 97 -154.3919895583 0.217E-03 0.5818312958 0.0159946054 16217.9467 + 100 -154.3919524105 0.212E-03 0.5815951662 0.0159887132 16463.8096 + 103 -154.3919620350 0.210E-03 0.5817945153 0.0159875091 16555.5513 + 104 -154.3919883384 0.209E-03 0.5819490509 0.0159920377 16566.5218 + 105 -154.3920270752 0.214E-03 0.5822537111 0.0159969997 16748.3463 + 109 -154.3920118024 0.210E-03 0.5821772478 0.0159940671 16786.6879 + 111 -154.3920015629 0.206E-03 0.5820857665 0.0159923974 16825.2739 + 112 -154.3919506653 0.205E-03 0.5816744084 0.0159866411 16856.0155 + 113 -154.3919295790 0.204E-03 0.5815351818 0.0159831471 17016.3031 + 114 -154.3919630688 0.205E-03 0.5816611736 0.0159905549 17191.3052 + 115 -154.3920044934 0.208E-03 0.5818599024 0.0159986961 17318.6562 + 118 -154.3919878096 0.199E-03 0.5817668066 0.0159958552 17323.1102 + 120 -154.3920054619 0.199E-03 0.5818860327 0.0159985830 17385.6137 + 121 -154.3919851180 0.198E-03 0.5817375396 0.0159956611 17585.6567 + 123 -154.3920476080 0.205E-03 0.5820266129 0.0160087855 17806.6914 + 124 -154.3920273941 0.204E-03 0.5819038991 0.0160052013 17874.2386 + 125 -154.3919997788 0.204E-03 0.5817333709 0.0160004943 18163.3031 + 128 -154.3919780885 0.197E-03 0.5815525985 0.0159977405 18237.7599 + 129 -154.3919752301 0.196E-03 0.5815453000 0.0159967950 18257.0235 + 131 -154.3919458231 0.195E-03 0.5814628375 0.0159894926 18522.1789 + 136 -154.3919386047 0.188E-03 0.5814056711 0.0159886203 18654.2013 + 137 -154.3919524069 0.187E-03 0.5815127787 0.0159903727 18674.7839 + 138 -154.3919602968 0.186E-03 0.5815487060 0.0159918090 18775.5000 + 140 -154.3919625315 0.182E-03 0.5815396440 0.0159922611 18802.9410 + 141 -154.3919626810 0.181E-03 0.5815206632 0.0159928853 18840.0194 + 142 -154.3919889008 0.182E-03 0.5816340086 0.0159987604 19031.4841 + 144 -154.3920025514 0.180E-03 0.5816959520 0.0160014716 19222.7760 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100214.597461 s ] [ CPU TIME: 6772320.617397 s ] <<<<< .. + +* Number of generators 4127433 + +.. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100214.606232 s ] [ CPU TIME: 6772320.626092 s ] <<<<< .. + +* Number of selectors 4127433 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4608211 +* Number of fragmented tasks 14016 +* Number of threads for PT2 58 +* Memory (Gb) 118.0443255450949 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3379102657 0.610E-03 0.5616905252 0.0147285569 5123.8526 + 4 -154.3386402538 0.954E-03 0.5645307479 0.0148972701 6036.3035 + 5 -154.3382272398 0.840E-03 0.5621355462 0.0148325400 6286.6473 + 6 -154.3380887008 0.692E-03 0.5605892442 0.0148302224 7086.7463 + 7 -154.3385756901 0.771E-03 0.5633172080 0.0149205098 7473.8898 + 8 -154.3382786229 0.712E-03 0.5624132900 0.0148521041 8154.0261 + 9 -154.3382721840 0.625E-03 0.5625844507 0.0148488544 8551.0488 + 11 -154.3380010271 0.563E-03 0.5604862013 0.0148195150 9026.3448 + 12 -154.3384313855 0.665E-03 0.5632746558 0.0148897020 9108.3195 + 13 -154.3384464740 0.611E-03 0.5633904531 0.0148888757 9388.9200 + 14 -154.3384784919 0.566E-03 0.5631686687 0.0149064918 11848.7848 + 18 -154.3383236157 0.478E-03 0.5622806767 0.0148831107 11945.8725 + 19 -154.3381364835 0.490E-03 0.5615225366 0.0148419501 12374.2483 + 20 -154.3382996096 0.496E-03 0.5623656506 0.0148715433 12891.9588 + 24 -154.3384820630 0.446E-03 0.5640916409 0.0148866574 13121.0187 + 27 -154.3386890957 0.510E-03 0.5655371112 0.0149167614 13509.6109 + 28 -154.3386762388 0.483E-03 0.5652251648 0.0149205332 14136.1749 + 29 -154.3388218960 0.489E-03 0.5663902631 0.0149381998 14711.7924 + 30 -154.3387941020 0.473E-03 0.5661182360 0.0149351410 15214.9632 + 32 -154.3386539311 0.448E-03 0.5653061886 0.0149110341 15659.7418 + 34 -154.3388413243 0.444E-03 0.5663938028 0.0149451405 16187.1976 + 36 -154.3388080509 0.420E-03 0.5657329204 0.0149510273 16483.5328 + 39 -154.3387866681 0.397E-03 0.5657354203 0.0149440042 17086.9257 + 41 -154.3386853397 0.384E-03 0.5647922123 0.0149347860 17532.1704 + 42 -154.3386415824 0.380E-03 0.5645684677 0.0149257396 18264.9597 + 46 -154.3385797900 0.348E-03 0.5639969485 0.0149221237 20203.2123 + 50 -154.3385409297 0.333E-03 0.5637240986 0.0149163141 20506.6451 + 53 -154.3385866168 0.314E-03 0.5640808037 0.0149201430 20587.3773 + 54 -154.3386469976 0.306E-03 0.5644557961 0.0149302647 20791.0830 + 56 -154.3386544041 0.295E-03 0.5644850098 0.0149302204 20811.1881 + 61 -154.3386262716 0.281E-03 0.5643799778 0.0149231082 21400.4754 + 63 -154.3386734768 0.277E-03 0.5646238572 0.0149319473 21534.4918 + 67 -154.3385814689 0.267E-03 0.5640032967 0.0149187803 22084.6368 + 70 -154.3385993471 0.268E-03 0.5640469478 0.0149236962 22681.8620 + 71 -154.3386357608 0.267E-03 0.5642527810 0.0149298185 23661.3533 + 77 -154.3385876620 0.265E-03 0.5639939302 0.0149204951 23666.1557 + 81 -154.3386542309 0.252E-03 0.5644076108 0.0149309462 23881.8728 + 82 -154.3386926542 0.252E-03 0.5646403068 0.0149373667 24069.1862 + 83 -154.3386882117 0.249E-03 0.5646847194 0.0149347171 24227.1772 + 84 -154.3387059831 0.247E-03 0.5647235905 0.0149395648 24267.1049 + 85 -154.3387095589 0.244E-03 0.5646578781 0.0149428518 24348.1040 + 87 -154.3387112552 0.240E-03 0.5645712483 0.0149461624 24671.8500 + 88 -154.3387045073 0.237E-03 0.5644851530 0.0149461109 25640.4634 + 91 -154.3386455896 0.233E-03 0.5641449195 0.0149348938 26566.2310 + 93 -154.3386224596 0.230E-03 0.5639853522 0.0149318493 27035.8806 + 108 -154.3385918411 0.218E-03 0.5639416098 0.0149229012 27210.8823 + 111 -154.3385803136 0.212E-03 0.5639343916 0.0149193155 27799.9738 + 116 -154.3385989671 0.204E-03 0.5639824524 0.0149240729 28378.3736 + 123 -154.3385934596 0.194E-03 0.5638710730 0.0149242457 28659.4291 + 124 -154.3385917647 0.193E-03 0.5638823113 0.0149236287 28792.3914 + 125 -154.3385754655 0.192E-03 0.5638266332 0.0149200868 29078.6039 + 126 -154.3385524906 0.192E-03 0.5636547687 0.0149169904 29400.3004 + 128 -154.3385189092 0.187E-03 0.5633865842 0.0149135473 29574.7147 + 129 -154.3385388388 0.187E-03 0.5634868615 0.0149172320 29634.5560 + 131 -154.3385054380 0.188E-03 0.5632979004 0.0149110374 29653.0329 + 132 -154.3385128578 0.186E-03 0.5633343656 0.0149121229 29739.5680 + 134 -154.3384930589 0.184E-03 0.5632220554 0.0149084871 30313.0651 + 136 -154.3384660367 0.181E-03 0.5630537274 0.0149040930 30378.6859 + 137 -154.3384389594 0.182E-03 0.5629045296 0.0148990050 30473.4291 + 138 -154.3384377340 0.181E-03 0.5629023569 0.0148986368 30680.1207 + 140 -154.3384299472 0.179E-03 0.5628143213 0.0148984172 30807.9444 + 141 -154.3384299941 0.177E-03 0.5627738632 0.0148992519 31062.2417 + 142 -154.3384249451 0.176E-03 0.5627519296 0.0148982668 31215.1072 + 143 -154.3384332128 0.177E-03 0.5627740612 0.0149003014 31230.7284 + 144 -154.3384349460 0.176E-03 0.5628057224 0.0149001101 31359.6178 + 146 -154.3384386901 0.174E-03 0.5628111644 0.0149013479 31381.3872 + 147 -154.3384315841 0.173E-03 0.5627492094 0.0149006381 31627.6434 +========== ================= =========== =============== =============== ================= + n_d = 8550452 + Using pt2-matching weight in selection + # PT2 weight 1.269669 0.7876071 + # Total weight 1.269669 1.555511 + +.. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131876.087915 s ] [ CPU TIME: 8602287.592440 s ] <<<<< .. + +* Number of generators 5925010 + +.. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131876.113873 s ] [ CPU TIME: 8602287.605028 s ] <<<<< .. + +* Number of selectors 5925010 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.346301 0.7427757 + # Total weight 1.346301 1.466969 +* Correlation ratio 0.8681887712587896 + +Summary at N_det = 6046083 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29911233 -154.25008524 +# Excit. (au) 0.00000000 0.04902709 +# Excit. (eV) 0.00000000 1.33409563 +# PT2 -0.09289022 0.00017963 -0.08838082 0.00017552 +# rPT2 -0.09142725 0.00017680 -0.08708268 0.00017295 +# +# E+PT2 -154.39200255 0.00017963 -154.33846606 0.00017552 +# E+rPT2 -154.39053958 0.00017680 -154.33716792 0.00017295 +# Excit. (au) 0.00000000 0.00025403 0.05353649 0.00025115 +# Excit. (eV) 0.00000000 0.00691264 1.45680266 0.00683411 +# ============ ============================= ============================= + + N_det = 6046083 + N_states = 2 + N_sop = 390920 + + * State 1 + < S^2 > = 3.122285482920039E-012 + E = -154.299112334787 + Variance = 0.581695951990620 + PT norm = 0.126496923286651 + PT2 = -9.289021665136531E-002 + rPT2 = -9.142724616824746E-002 + E+PT2 = -154.392002551439 +/- 1.796296688481575E-004 + E+rPT2 = -154.390539580955 +/- 1.768005990828947E-004 + + * State 2 + < S^2 > = 1.99999999410521 + E = -154.250085243360 + Variance = 0.562957896854312 + PT norm = 0.122094029148404 + PT2 = -8.838081825353811E-002 + rPT2 = -8.708268091316690E-002 + E+PT2 = -154.338466061614 +/- 1.755247403913360E-004 + E+rPT2 = -154.337167924274 +/- 1.729466332390882E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.902709142675121E-002 1.33409563098300 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.353648982457843E-002 1.45680265939995 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.337165668183275E-002 1.45231731937307 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.134093799451 + Vee = 148.811732216752 + Vecp = 0.000000000000000E+000 + T = 154.184677611296 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.825559504057 + Vee = 148.545257485705 + Vecp = 0.000000000000000E+000 + T = 154.191645138376 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1027 -154.40318908 + -0.1159 -154.40022920 + -0.1343 -154.39784439 + -0.1641 -154.39594371 + -0.2145 -154.39386820 + -0.2904 -154.39473098 + -0.3901 -154.39699302 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0971 -154.34730837 0.05588071 1.52059216 + -0.1109 -154.34372380 0.05650539 1.53759067 + -0.1318 -154.34239273 0.05545166 1.50891707 + -0.1651 -154.34095706 0.05498665 1.49626353 + -0.2155 -154.34135290 0.05251530 1.42901463 + -0.2857 -154.34232253 0.05240845 1.42610720 + -0.3819 -154.34486443 0.05212859 1.41849182 + =========== =================== =================== =================== + +* Number of unique beta determinants 1063032 +* Number of unique alpha determinants 1063032 + +.. >>>>> [ RES MEM : 55.663387 GB ] [ VIRT MEM : 63.075260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138129.304356 s ] [ CPU TIME: 9028220.888670 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14543795 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.13928170874715 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2449221870 1.995981 0.671E-02 -149.1098245280 1.689118 0.214E+05 + 2 -154.2572748925 1.999420 0.605E-03 -152.7350717166 0.414723 0.105E+05 + 3 -154.2587616135 1.999860 0.742E-04 -153.9007442654 0.042529 0.389E+00 + 4 -154.2589759949 1.999981 0.195E-04 -154.2558196299 0.007111 0.209E-01 + 5 -154.2988327892 0.001666 0.479E-02 -154.2590159108 1.999997 0.232E-05 + 6 -154.3079700173 0.000358 0.827E-03 -154.2590222105 1.999999 0.570E-06 + 7 -154.3102899875 0.000079 0.188E-03 -154.2590237361 2.000000 0.135E-06 + 8 -154.3108487342 0.000023 0.498E-04 -154.2590241599 2.000000 0.368E-07 + 9 -154.3110076970 0.000015 0.205E-04 -154.2590242667 2.000000 0.994E-08 + 10 -154.3110640715 0.000012 0.778E-05 -154.2590242938 2.000000 0.311E-08 + 11 -154.3110871856 0.000008 0.247E-05 -154.2590243020 2.000000 0.951E-09 + 12 -154.3110947657 0.000003 0.639E-06 -154.2590243047 2.000000 0.286E-09 + 13 -154.3110966665 0.000001 0.161E-06 -154.2590243055 2.000000 0.820E-10 + 14 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10 + 1 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10 + 2 -154.3110971896 0.000000 0.145E-07 -154.2590243058 2.000000 0.850E-11 + 3 -154.3110972332 0.000000 0.424E-08 -154.2590243058 2.000000 0.353E-11 + 4 -154.3110972462 0.000000 0.113E-08 -154.2590243058 2.000000 0.112E-11 + 5 -154.3110972496 0.000000 0.349E-09 -154.2590243058 2.000000 0.353E-12 + 6 -154.3110972505 0.000000 0.105E-09 -154.2590243058 2.000000 0.104E-12 + 7 -154.3110972508 0.000000 0.233E-10 -154.2590243058 2.000000 0.302E-13 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 73.055698 GB ] [ VIRT MEM : 80.167622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268997.692248 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 56.368378 GB ] [ VIRT MEM : 63.479130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268999.684382 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3110972507524 +* S^2 of state 1 0.5906314545089573E-10 +* Energy of state 2 -154.2590243058303 +* S^2 of state 2 1.999999969670165 +* Saved determinants 14543795 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.346301 0.7427757 + # Total weight 1.346301 1.455833 + +.. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269361.648667 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 14247442 + +.. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269361.679750 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 14247442 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3110972507524 +* PT2 Energy denominator -154.2590243058303 + +.. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269380.222017 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5114202 + +.. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269380.232826 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5114202 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5410210 +* Number of fragmented tasks 8496 +* Number of threads for PT2 22 +* Memory (Gb) 104.0590840449184 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3924731530 0.476E-03 0.5223409274 0.0136409174 9704.7428 + 4 -154.3916099280 0.103E-02 0.5196615519 0.0134282242 11067.3209 + 5 -154.3919567129 0.891E-03 0.5226574462 0.0134730188 12364.1789 + 6 -154.3928790096 0.120E-02 0.5285086946 0.0136248894 13785.9602 + 7 -154.3936949983 0.132E-02 0.5322860695 0.0137926767 14942.6980 + 8 -154.3935074928 0.115E-02 0.5319839625 0.0137324784 16611.9397 + 9 -154.3940903251 0.118E-02 0.5349365512 0.0138480468 17935.7446 + 11 -154.3938313166 0.973E-03 0.5334874515 0.0137976098 18385.3615 + 12 -154.3938928884 0.893E-03 0.5340644560 0.0138075658 19627.7103 + 13 -154.3939102566 0.819E-03 0.5340326158 0.0138130854 20122.6304 + 14 -154.3939244152 0.757E-03 0.5344787238 0.0138074011 20855.0481 + 15 -154.3938571965 0.710E-03 0.5340634010 0.0137948241 21776.8903 + 16 -154.3941878183 0.744E-03 0.5358513143 0.0138575847 21939.9819 + 17 -154.3939829034 0.736E-03 0.5345722263 0.0138232205 22173.6252 + 18 -154.3937458630 0.734E-03 0.5329966703 0.0137851433 23229.5219 + 19 -154.3938384264 0.700E-03 0.5336619595 0.0137991776 24259.9927 + 20 -154.3938974049 0.664E-03 0.5340824654 0.0138104044 25101.5245 + 21 -154.3938496749 0.633E-03 0.5337125631 0.0138039170 25629.1699 + 22 -154.3938557144 0.603E-03 0.5337211613 0.0138045969 25822.1247 + 23 -154.3937780945 0.579E-03 0.5334011263 0.0137866933 26190.6012 + 24 -154.3936950842 0.560E-03 0.5330454978 0.0137687860 26902.8338 + 25 -154.3936194268 0.542E-03 0.5326710644 0.0137530281 27110.6641 + 26 -154.3936363767 0.528E-03 0.5327613766 0.0137546503 27415.2307 + 27 -154.3936676879 0.509E-03 0.5326860304 0.0137658460 28738.8410 + 28 -154.3935217990 0.512E-03 0.5318561862 0.0137397377 30128.6344 + 29 -154.3935221003 0.500E-03 0.5317064091 0.0137429720 30155.7553 diff --git a/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.scf.out new file mode 100644 index 0000000..53f5bb1 --- /dev/null +++ b/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.scf.out @@ -0,0 +1,528 @@ +Date: 08/02/2021 10:25:06 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.32:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000861 s ] [ CPU TIME: 0.062314 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002522 s ] [ CPU TIME: 0.063224 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003886 s ] [ CPU TIME: 0.064049 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005770 s ] [ CPU TIME: 0.064834 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006254 s ] [ CPU TIME: 0.065173 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020006 s ] [ CPU TIME: 0.162292 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064306 s ] [ CPU TIME: 2.918482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107532 s ] [ CPU TIME: 5.782600 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135378 s ] [ CPU TIME: 7.703152 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164194 s ] [ CPU TIME: 9.713145 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185149 s ] [ CPU TIME: 11.176821 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203158 s ] [ CPU TIME: 12.441635 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212178 s ] [ CPU TIME: 13.069607 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214340 s ] [ CPU TIME: 13.218296 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226430 s ] [ CPU TIME: 14.068679 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247143 s ] [ CPU TIME: 15.525025 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.249261 s ] [ CPU TIME: 15.674783 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.374256 s ] [ CPU TIME: 24.368183 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.374879 s ] [ CPU TIME: 24.411533 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.375490 s ] [ CPU TIME: 24.454659 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038708 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.377260 s ] [ CPU TIME: 24.576478 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052246 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.398071 s ] [ CPU TIME: 26.019695 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052490 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.398783 s ] [ CPU TIME: 26.070161 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7839.16673469543 MB + Number of AO integrals : 649659961 + cpu time : 7954.78536400000 s + wall time : 127.156939029694 s ( x 62.5587987938464 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.785244 GB ] [ VIRT MEM : 13.395485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.176358 s ] [ CPU TIME: 8168.746496 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.196064 s ] [ CPU TIME: 8170.139207 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.791454 GB ] [ VIRT MEM : 13.416386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.196439 s ] [ CPU TIME: 8170.166144 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.850658 s ] [ CPU TIME: 8198.612804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.798576 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.850957 s ] [ CPU TIME: 8198.634292 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.802353 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.780645 s ] [ CPU TIME: 8391.322551 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.802498 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.790486 s ] [ CPU TIME: 8391.670683 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.797772 s ] [ CPU TIME: 8391.932330 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.798367 s ] [ CPU TIME: 8391.953704 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.422188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.798969 s ] [ CPU TIME: 8391.975177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.803547 GB ] [ VIRT MEM : 13.445633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.799267 s ] [ CPU TIME: 8391.985986 s ] <<<<< .. + + Energy of the guess = -138.866033271824 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1 + 2 -153.5182735708 -0.8844033063 0.1676351296 0.0000000000 2 + 3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3 + 4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4 + 5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5 + 6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6 + 7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7 + 8 -153.6969169080 -0.0000000518 0.0001136963 0.0000000000 8 + 9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9 + 10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10 + 11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0 + 12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1 + 13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0 + 14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1 + 15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0 + 16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.827343 GB ] [ VIRT MEM : 13.447697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.923344 s ] [ CPU TIME: 11893.750213 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2460109320 + 2 -11.2455333228 + 3 -11.2443899430 + 4 -11.2439083127 + 5 -1.1590198993 + 6 -0.9129405579 + 7 -0.8289431343 + 8 -0.7039360821 + 9 -0.6981604857 + 10 -0.5556935537 + 11 -0.5394438678 + 12 -0.4756103243 + 13 -0.4603117856 + 14 -0.2756273917 + 15 0.0310394387 + 16 0.0356345206 + 17 0.0370091339 + 18 0.0482620306 + 19 0.0615647772 + 20 0.0975066395 + 21 0.1011952371 + 22 0.1085496192 + 23 0.1132010893 + 24 0.1179449084 + 25 0.1183195302 + 26 0.1298475591 + 27 0.1312849664 + 28 0.1374001348 + 29 0.1390505819 + 30 0.1417884720 + 31 0.1421717857 + 32 0.1642899970 + 33 0.2098584021 + 34 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5.0571537846 + 248 5.0749486295 + 249 5.0829800757 + 250 5.1353131902 + 251 5.1445718831 + 252 5.2033484079 + 253 5.2596322987 + 254 5.3927679543 + 255 5.4932528858 + 256 5.4994674255 + 257 5.5325781128 + 258 5.6923153119 + 259 5.7065785650 + 260 5.7455578568 + 261 5.7659823024 + 262 5.8383926447 + 263 6.0453529817 + 264 6.1020299082 + 265 6.1169000682 + 266 6.1943949038 + 267 6.4011176427 + 268 6.4018046272 + 269 6.7713322670 + 270 6.9557394222 + 271 6.9843777969 + 272 7.7069756184 + 273 14.8032558117 + 274 17.0745460871 + 275 17.5399868773 + 276 17.5742529832 +======== ================ + + +.. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.942541 s ] [ CPU TIME: 11895.128528 s ] <<<<< .. + +* SCF energy -153.6969169886970 + +.. >>>>> [ RES MEM : 6.827957 GB ] [ VIRT MEM : 13.451607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.631664 s ] [ CPU TIME: 11927.086564 s ] <<<<< .. + +Wall time: 0:03:11 + diff --git a/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fc.out b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fci.out b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fci.out new file mode 100644 index 0000000..2e19a41 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.fci.out @@ -0,0 +1,5407 @@ +Date: 19/01/2021 09:33:36 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018935 s ] [ CPU TIME: 3.570773 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029070 s ] [ CPU TIME: 4.241842 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031858 s ] [ CPU TIME: 4.427965 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033345 s ] [ CPU TIME: 4.528771 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038194 s ] [ CPU TIME: 4.820361 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041075 s ] [ CPU TIME: 5.008046 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044478 s ] [ CPU TIME: 5.220137 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047704 s ] [ CPU TIME: 5.417829 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051174 s ] [ CPU TIME: 5.645769 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052120 s ] [ CPU TIME: 5.709432 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020863 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103198 s ] [ CPU TIME: 8.332001 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105781 s ] [ CPU TIME: 8.388455 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108744 s ] [ CPU TIME: 8.519099 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111308 s ] [ CPU TIME: 8.682089 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 94.4955270000000 s + wall time : 1.62070202827454 s ( x 58.3053055721808 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072498 GB ] [ VIRT MEM : 5.169628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.691148 s ] [ CPU TIME: 100.992196 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 85.71429 % in 2.92719316482544 s 52.5557823181152 MB + Molecular integrals provided: + Size of MO map 52.5007553100586 MB + Number of MO integrals: 2793882 + cpu time : 233.424646000000 s + wall time : 3.39149594306946 s ( x 68.8264559115881 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488022 GB ] [ VIRT MEM : 5.658474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.066634 s ] [ CPU TIME: 333.798177 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488022 GB ] [ VIRT MEM : 5.658474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.068278 s ] [ CPU TIME: 333.915074 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.489502 GB ] [ VIRT MEM : 5.659973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.072668 s ] [ CPU TIME: 334.227613 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.489502 GB ] [ VIRT MEM : 5.659973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.073290 s ] [ CPU TIME: 334.272074 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492519 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.080394 s ] [ CPU TIME: 334.780403 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.492756 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.103587 s ] [ CPU TIME: 336.377910 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492756 GB ] [ VIRT MEM : 5.662960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.104267 s ] [ CPU TIME: 336.425643 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492989 GB ] [ VIRT MEM : 5.665947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.105218 s ] [ CPU TIME: 336.491629 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.108758 s ] [ CPU TIME: 336.715582 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.109370 s ] [ CPU TIME: 336.759050 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.110637 s ] [ CPU TIME: 336.848007 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.513309 GB ] [ VIRT MEM : 5.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.111234 s ] [ CPU TIME: 336.890076 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.907757 GB ] [ VIRT MEM : 7.577953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.359594 s ] [ CPU TIME: 354.476735 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.907757 GB ] [ VIRT MEM : 7.577953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362027 s ] [ CPU TIME: 354.647580 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.910828 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.375382 s ] [ CPU TIME: 355.526700 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.910828 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.376552 s ] [ CPU TIME: 355.608796 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911247 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.380867 s ] [ CPU TIME: 355.889306 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911247 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.382496 s ] [ CPU TIME: 356.002317 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.387510 s ] [ CPU TIME: 356.351966 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.388150 s ] [ CPU TIME: 356.397091 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.389188 s ] [ CPU TIME: 356.469889 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.390064 s ] [ CPU TIME: 356.531380 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.390332 s ] [ CPU TIME: 356.550803 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911636 GB ] [ VIRT MEM : 7.644173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.391282 s ] [ CPU TIME: 356.616923 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918007 GB ] [ VIRT MEM : 7.647160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.400375 s ] [ CPU TIME: 357.258264 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918007 GB ] [ VIRT MEM : 7.647160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.401085 s ] [ CPU TIME: 357.308434 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.401881 s ] [ CPU TIME: 357.359638 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.403219 s ] [ CPU TIME: 357.453397 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918209 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.421343 s ] [ CPU TIME: 358.719379 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.918430 GB ] [ VIRT MEM : 7.651646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.421912 s ] [ CPU TIME: 358.759760 s ] <<<<< .. + +* Energy of state 1 -153.6462257839739 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.425474 s ] [ CPU TIME: 359.010833 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.426289 s ] [ CPU TIME: 359.068293 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.427616 s ] [ CPU TIME: 359.162095 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.427967 s ] [ CPU TIME: 359.186991 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.918652 GB ] [ VIRT MEM : 7.657829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.428245 s ] [ CPU TIME: 359.206966 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6462257839739 +* PT2 Energy denominator 98.83857178004062 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.921612 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.455997 s ] [ CPU TIME: 360.520107 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.921841 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.731939 s ] [ CPU TIME: 373.806792 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.922710 GB ] [ VIRT MEM : 7.669952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.737769 s ] [ CPU TIME: 374.212367 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 0.922760 GB ] [ VIRT MEM : 7.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.773631 s ] [ CPU TIME: 376.712124 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1675330353391384E-10 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64622578 98.83857178 +# Excit. (au) 0.00000000 252.48479756 +# Excit. (eV) 0.00000000 6870.46397241 +# PT2 -0.62880538 0.00000000 0.00000000 0.00000000 +# rPT2 -0.46992604 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.27503116 0.00000000 98.83857178 0.00000000 +# E+rPT2 -154.11615182 0.00000000 98.83857178 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.11360294 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6887.57464495 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.646225783974 + Variance = 1.57968143168220 + PT norm = 0.581458819902689 + PT2 = -0.628805377433268 + rPT2 = -0.469926035551915 + E+PT2 = -154.275031161407 +/- 0.000000000000000E+000 + E+rPT2 = -154.116151819526 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385717800406 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.484797564015 6870.46397241475 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.113602941448 6887.57464495028 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 252.954723599566 6883.25131616023 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.922760 GB ] [ VIRT MEM : 7.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.774971 s ] [ CPU TIME: 376.807107 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.266999803664 + Vee = 149.258385139518 + Vecp = 0.000000000000000E+000 + T = 153.523817100131 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793006 s ] [ CPU TIME: 378.050084 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.796320 s ] [ CPU TIME: 378.271037 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.931141 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799100 s ] [ CPU TIME: 378.456667 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.931377 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.820396 s ] [ CPU TIME: 379.918890 s ] <<<<< .. + +* Energy of state 1 -153.6618351990761 +* S^2 of state 1 -0.1123634192828886E-17 +* Energy of state 2 -153.0500396142641 +* S^2 of state 2 0.2503995207086649E-17 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5725192 + +.. >>>>> [ RES MEM : 0.931541 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.861410 s ] [ CPU TIME: 382.779595 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.931541 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.861689 s ] [ CPU TIME: 382.800057 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6618351990761 +* PT2 Energy denominator -153.0500396142641 + +.. >>>>> [ RES MEM : 0.936321 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.868707 s ] [ CPU TIME: 383.296187 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.936321 GB ] [ VIRT MEM : 7.716835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.869003 s ] [ CPU TIME: 383.317390 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6992787718772888E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.2626090316 0.00 1.5551962936 0.3085510291 0.1822 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.939045 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.069409 s ] [ CPU TIME: 396.285124 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.939045 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.069812 s ] [ CPU TIME: 396.313102 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6992787718772888E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 6 -153.8776642925 0.00 1.5961608931 5.2203529861 0.2018 +========== ================= =========== =============== =============== ================= + n_d = 11 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5725192 + +.. >>>>> [ RES MEM : 0.939220 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.358037 s ] [ CPU TIME: 415.579179 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.939220 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.369000 s ] [ CPU TIME: 416.345157 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2862596 +* Correlation ratio 0.3288108667729674E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66183520 -153.05003961 +# Excit. (au) 0.00000000 0.61179558 +# Excit. (eV) 0.00000000 16.64781232 +# PT2 -0.60077383 0.00000000 -0.82762468 0.00000000 +# rPT2 -0.45911380 0.00000000 -0.13305108 0.00000000 +# +# E+PT2 -154.26260903 0.00000000 -153.87766429 0.00000000 +# E+rPT2 -154.12094900 0.00000000 -153.18309069 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.38494474 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 10.47488398 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = -1.123634192828886E-018 + E = -153.661835199076 + Variance = 1.55519629355573 + PT norm = 0.555473697977322 + PT2 = -0.600773832551110 + rPT2 = -0.459113797758300 + E+PT2 = -154.262609031627 +/- 0.000000000000000E+000 + E+rPT2 = -154.120948996834 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.503995207086649E-018 + E = -153.050039614264 + Variance = 1.59616089314700 + PT norm = 2.28480917935800 + PT2 = -0.827624678216727 + rPT2 = -0.133051079266561 + E+PT2 = -153.877664292481 +/- 0.000000000000000E+000 + E+rPT2 = -153.183090693531 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.611795584811944 16.6478123217188 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.384944739146327 10.4748839818955 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.937858303303699 25.5204342845411 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.195099671516 + Vee = 149.170733032657 + Vecp = 0.000000000000000E+000 + T = 153.523959659743 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -551.800925211805 + Vee = 146.363151738050 + Vecp = 0.000000000000000E+000 + T = 153.549162079450 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4699 -154.32464876 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857178 253.16322054 6888.92480914 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.939358 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.458194 s ] [ CPU TIME: 422.525926 s ] <<<<< .. + +* Energy of state 1 -153.6764543723236 +* S^2 of state 1 -0.2365895447917614E-18 +* Energy of state 2 -153.1582680925388 +* S^2 of state 2 0.1344143229521783E-17 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336950 + +.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.501760 s ] [ CPU TIME: 425.522907 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.502044 s ] [ CPU TIME: 425.543409 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6764543723236 +* PT2 Energy denominator -153.1582680925388 + +.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.506090 s ] [ CPU TIME: 425.829298 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.939545 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.506363 s ] [ CPU TIME: 425.849254 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7102656587958336E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -154.2481730925 0.00 1.5301516454 0.2728237976 0.2156 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.939991 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.740188 s ] [ CPU TIME: 440.687570 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.939991 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.740611 s ] [ CPU TIME: 440.698744 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7102656587958336E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 15 -153.7689811089 0.00 1.5592114228 1.3154335356 0.2198 +========== ================= =========== =============== =============== ================= + n_d = 25 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336950 + +.. >>>>> [ RES MEM : 0.940403 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.979321 s ] [ CPU TIME: 455.742534 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.940403 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.979599 s ] [ CPU TIME: 455.763200 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336950 +* Correlation ratio 0.6305476985655346E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67645437 -153.15826809 +# Excit. (au) 0.00000000 0.51818628 +# Excit. (eV) 0.00000000 14.10057239 +# PT2 -0.57171872 0.00000000 -0.61071302 0.00000000 +# rPT2 -0.44917350 0.00000000 -0.26375752 0.00000000 +# +# E+PT2 -154.24817309 0.00000000 -153.76898111 0.00000000 +# E+rPT2 -154.12562787 0.00000000 -153.42202562 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.47919198 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 13.03948313 0.00000000 +# ============ ============================= ============================= + + N_det = 18 + N_states = 2 + N_sop = 7 + + * State 1 + < S^2 > = -2.365895447917614E-019 + E = -153.676454372324 + Variance = 1.53015164536178 + PT norm = 0.522325375211867 + PT2 = -0.571718720196984 + rPT2 = -0.449173500117922 + E+PT2 = -154.248173092521 +/- 0.000000000000000E+000 + E+rPT2 = -154.125627872441 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.344143229521783E-018 + E = -153.158268092539 + Variance = 1.55921142275299 + PT norm = 1.14692350906277 + PT2 = -0.610713016374162 + rPT2 = -0.263757524011644 + E+PT2 = -153.768981108913 +/- 0.000000000000000E+000 + E+rPT2 = -153.422025616550 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.518186279784800 14.1005723933080 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.479191983607622 13.0394831332822 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.703602255891070 19.1460000627710 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.176942083441 + Vee = 149.128049162147 + Vecp = 0.000000000000000E+000 + T = 153.533866768930 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.025634856545 + Vee = 147.303637324895 + Vecp = 0.000000000000000E+000 + T = 153.725157659070 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4591 -154.33705282 + -0.4699 -154.33059678 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1331 -152.93986972 1.39718311 38.01930372 + 0.0000 57.61931737 211.94991415 5767.45318193 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.940453 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.015539 s ] [ CPU TIME: 458.275806 s ] <<<<< .. + +* Energy of state 1 -153.6879077851547 +* S^2 of state 1 -0.5586554901036992E-18 +* Energy of state 2 -153.2317748850625 +* S^2 of state 2 -0.1171178668015225E-16 +* Saved determinants 31 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 + +.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.101634 s ] [ CPU TIME: 464.334703 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.101936 s ] [ CPU TIME: 464.356537 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6879077851547 +* PT2 Energy denominator -153.2317748850625 + +.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.106034 s ] [ CPU TIME: 464.646564 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.940552 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.106311 s ] [ CPU TIME: 464.666714 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7245456315577031E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 30 -154.2375961213 0.00 1.5100780217 0.2494147060 0.2373 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.941078 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.364322 s ] [ CPU TIME: 480.952860 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.941078 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.364672 s ] [ CPU TIME: 480.968770 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7245456315577031E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 24 -153.8801335118 0.00 1.5406558807 2.0600012309 0.2438 +========== ================= =========== =============== =============== ================= + n_d = 43 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 + +.. >>>>> [ RES MEM : 0.941677 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.627866 s ] [ CPU TIME: 497.383826 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.941677 GB ] [ VIRT MEM : 7.718361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.628144 s ] [ CPU TIME: 497.403566 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 +* Correlation ratio 0.8654205632098660E-01 + +Summary at N_det = 31 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68790779 -153.23177489 +# Excit. (au) 0.00000000 0.45613290 +# Excit. (eV) 0.00000000 12.41201327 +# PT2 -0.54968834 0.00000000 -0.64835863 0.00000000 +# rPT2 -0.43995667 0.00000000 -0.21188182 0.00000000 +# +# E+PT2 -154.23759612 0.00000000 -153.88013351 0.00000000 +# E+rPT2 -154.12786446 0.00000000 -153.44365670 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35746261 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.72705685 0.00000000 +# ============ ============================= ============================= + + N_det = 31 + N_states = 2 + N_sop = 13 + + * State 1 + < S^2 > = -5.586554901036992E-019 + E = -153.687907785155 + Variance = 1.51007802170448 + PT norm = 0.499414363020440 + PT2 = -0.549688336099698 + rPT2 = -0.439956672083231 + E+PT2 = -154.237596121254 +/- 0.000000000000000E+000 + E+rPT2 = -154.127864457238 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.171178668015225E-017 + E = -153.231774885062 + Variance = 1.54065588074143 + PT norm = 1.43527043824744 + PT2 = -0.648358626708455 + rPT2 = -0.211881818922105 + E+PT2 = -153.880133511771 +/- 0.000000000000000E+000 + E+rPT2 = -153.443656703985 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.456132900092200 12.4120132655590 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.357462609483443 9.72705685109096 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.684207753253332 18.6182485588346 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.200517047147 + Vee = 149.120947777050 + Vecp = 0.000000000000000E+000 + T = 153.553089704901 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.125002229523 + Vee = 147.383279881234 + Vecp = 0.000000000000000E+000 + T = 153.671375683187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4492 -154.23462574 + -0.4591 -154.28769013 + -0.4699 -154.30459020 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2638 -153.53200700 0.70261874 19.11923715 + -0.1331 -152.95418270 1.33350743 36.28659964 + 0.0000 57.46132548 211.76591569 5762.44632694 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.944923 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.672158 s ] [ CPU TIME: 500.386262 s ] <<<<< .. + +* Energy of state 1 -153.7016178852068 +* S^2 of state 1 -0.7926376556908464E-18 +* Energy of state 2 -153.3656698256912 +* S^2 of state 2 -0.7767715107581813E-17 +* Saved determinants 70 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 28 +* Number of unique alpha determinants 28 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913359 + +.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.719580 s ] [ CPU TIME: 503.655132 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.719872 s ] [ CPU TIME: 503.676302 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7016178852068 +* PT2 Energy denominator -153.3656698256912 + +.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.724606 s ] [ CPU TIME: 504.011132 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.944931 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.724950 s ] [ CPU TIME: 504.035673 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 70 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7674004510045051E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 67 -154.2294976357 0.00 1.4859794629 0.2318612276 0.3527 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.946381 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.096170 s ] [ CPU TIME: 529.309122 s ] <<<<< .. + +* Number of generators 68 + +.. >>>>> [ RES MEM : 0.946381 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.096459 s ] [ CPU TIME: 529.330731 s ] <<<<< .. + +* Number of selectors 68 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 68 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7673905640840531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 63 -153.7789474199 0.00 1.4928435236 2.6249343184 0.3221 +========== ================= =========== =============== =============== ================= + n_d = 98 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913359 + +.. >>>>> [ RES MEM : 0.946445 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.478027 s ] [ CPU TIME: 555.229024 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.946445 GB ] [ VIRT MEM : 7.872929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.478279 s ] [ CPU TIME: 555.248854 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913359 +* Correlation ratio 0.1144667835599727 + +Summary at N_det = 70 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70161789 -153.36566983 +# Excit. (au) 0.00000000 0.33594806 +# Excit. (eV) 0.00000000 9.14161590 +# PT2 -0.52787975 0.00000000 -0.41327759 0.00000000 +# rPT2 -0.42852209 0.00000000 -0.11400968 0.00000000 +# +# E+PT2 -154.22949764 0.00000000 -153.77894742 0.00000000 +# E+rPT2 -154.13013998 0.00000000 -153.47967950 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.45055022 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 12.26010063 0.00000000 +# ============ ============================= ============================= + + N_det = 70 + N_states = 2 + N_sop = 24 + + * State 1 + < S^2 > = -7.926376556908464E-019 + E = -153.701617885207 + Variance = 1.48597946286329 + PT norm = 0.481519706342726 + PT2 = -0.527879750534858 + rPT2 = -0.428522092187982 + E+PT2 = -154.229497635742 +/- 0.000000000000000E+000 + E+rPT2 = -154.130139977395 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -7.767715107581813E-018 + E = -153.365669825691 + Variance = 1.49284352355881 + PT norm = 1.62016490469026 + PT2 = -0.413277594203738 + rPT2 = -0.114009677942880 + E+PT2 = -153.778947419895 +/- 0.000000000000000E+000 + E+rPT2 = -153.479679503634 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.335948059515658 9.14161589835832 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.450550215846779 12.2601006302336 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.650460473760774 17.6999379509975 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.234917708085 + Vee = 149.117271160947 + Vecp = 0.000000000000000E+000 + T = 153.577456881890 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.959630344083 + Vee = 147.243120226659 + Vecp = 0.000000000000000E+000 + T = 153.512268511693 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4400 -154.21541733 + -0.4492 -154.22350364 + -0.4591 -154.25653865 + -0.4699 -154.27773043 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2119 -153.52164188 0.69377544 18.87859880 + -0.2638 -153.52369464 0.69980900 19.04278021 + -0.1331 -153.28043014 0.97610850 26.56127567 + 0.0000 26.54760443 180.82533486 4920.50990963 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.957535 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.601153 s ] [ CPU TIME: 563.996318 s ] <<<<< .. + +* Energy of state 1 -153.7210157656392 +* S^2 of state 1 0.1077231446057883E-17 +* Energy of state 2 -153.3820834400750 +* S^2 of state 2 -0.7330555343391097E-17 +* Saved determinants 158 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 66 +* Number of unique alpha determinants 66 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 + +.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.649091 s ] [ CPU TIME: 567.291123 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.649379 s ] [ CPU TIME: 567.312302 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7210157656392 +* PT2 Energy denominator -153.3820834400750 + +.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.654288 s ] [ CPU TIME: 567.659300 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.957939 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.654562 s ] [ CPU TIME: 567.679155 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 158 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8641118779778481E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 153 -154.2192636785 0.00 1.4428854966 0.2122657578 0.6112 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.959026 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.286407 s ] [ CPU TIME: 610.999497 s ] <<<<< .. + +* Number of generators 154 + +.. >>>>> [ RES MEM : 0.959026 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.286694 s ] [ CPU TIME: 611.021121 s ] <<<<< .. + +* Number of selectors 154 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 154 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8640921041369438E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 147 -153.7859054988 0.00 1.4922746359 1.1030498789 0.5992 +========== ================= =========== =============== =============== ================= + n_d = 223 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 + +.. >>>>> [ RES MEM : 0.959171 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.906741 s ] [ CPU TIME: 653.835720 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.959171 GB ] [ VIRT MEM : 7.873020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.907006 s ] [ CPU TIME: 653.855101 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 +* Correlation ratio 0.1539536329346501 + +Summary at N_det = 158 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72101577 -153.38208344 +# Excit. (au) 0.00000000 0.33893233 +# Excit. (eV) 0.00000000 9.22282195 +# PT2 -0.49824791 0.00000000 -0.40382206 0.00000000 +# rPT2 -0.41100552 0.00000000 -0.19201735 0.00000000 +# +# E+PT2 -154.21926368 0.00000000 -153.78590550 0.00000000 +# E+rPT2 -154.13202128 0.00000000 -153.57410079 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.43335818 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.79228132 0.00000000 +# ============ ============================= ============================= + + N_det = 158 + N_states = 2 + N_sop = 55 + + * State 1 + < S^2 > = 1.077231446057883E-018 + E = -153.721015765639 + Variance = 1.44288549662094 + PT norm = 0.460723081473883 + PT2 = -0.498247912866976 + rPT2 = -0.411005515630534 + E+PT2 = -154.219263678506 +/- 0.000000000000000E+000 + E+rPT2 = -154.132021281270 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -7.330555343391097E-018 + E = -153.382083440075 + Variance = 1.49227463585433 + PT norm = 1.05026181447117 + PT2 = -0.403822058742011 + rPT2 = -0.192017347180689 + E+PT2 = -153.785905498817 +/- 0.000000000000000E+000 + E+rPT2 = -153.574100787256 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.338932325564258 9.22282194548996 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.433358179689223 11.7922813152787 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.557920494014098 15.1817958569321 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.415494157082 + Vee = 149.213914998223 + Vecp = 0.000000000000000E+000 + T = 153.641991613179 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.249085448204 + Vee = 147.365623299757 + Vecp = 0.000000000000000E+000 + T = 153.662806928332 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4285 -154.17616383 + -0.4400 -154.18995638 + -0.4492 -154.20047121 + -0.4591 -154.22350420 + -0.4699 -154.24420650 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1140 -153.34168102 0.83448281 22.70744266 + -0.2119 -153.48572120 0.70423518 19.16322283 + -0.2638 -153.56178047 0.63869073 17.37966692 + -0.1331 -153.29657985 0.92692434 25.22290596 + 0.0000 26.34486879 180.58907530 4914.08095695 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.044941 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.042700 s ] [ CPU TIME: 663.462760 s ] <<<<< .. + +* Energy of state 1 -153.7475267583940 +* S^2 of state 1 -0.1318857852880749E-18 +* Energy of state 2 -153.3858857431650 +* S^2 of state 2 0.1872942741582372E-17 +* Saved determinants 383 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 153 +* Number of unique alpha determinants 153 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 + +.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.398880 s ] [ CPU TIME: 680.805788 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.399169 s ] [ CPU TIME: 680.827465 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7475267583940 +* PT2 Energy denominator -153.3858857431650 + +.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.403669 s ] [ CPU TIME: 681.141056 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.045086 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.403965 s ] [ CPU TIME: 681.161979 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 383 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1111361537128687E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 302 -154.2054455655 0.200E-02 1.3806743644 0.1853751093 1.0004 + 376 -154.2088453921 0.00 1.3856960828 0.1873197547 1.1299 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.045609 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.553511 s ] [ CPU TIME: 760.135907 s ] <<<<< .. + +* Number of generators 379 + +.. >>>>> [ RES MEM : 1.045609 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.553818 s ] [ CPU TIME: 760.157654 s ] <<<<< .. + +* Number of selectors 379 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 379 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1111341763287783E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 306 -153.7954255930 0.104E-01 1.4952135793 1.1372233682 1.0057 + 372 -153.7928140055 0.00 1.4919713714 1.1322102241 1.0996 +========== ================= =========== =============== =============== ================= + n_d = 541 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 + +.. >>>>> [ RES MEM : 1.045677 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.789650 s ] [ CPU TIME: 845.395038 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.045677 GB ] [ VIRT MEM : 7.951500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.789948 s ] [ CPU TIME: 845.416875 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 +* Correlation ratio 0.2068047177533640 + +Summary at N_det = 383 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74752676 -153.38588574 +# Excit. (au) 0.00000000 0.36164102 +# Excit. (eV) 0.00000000 9.84075711 +# PT2 -0.46131863 0.00000000 -0.40692826 0.00000000 +# rPT2 -0.38853782 0.00000000 -0.19084810 0.00000000 +# +# E+PT2 -154.20884539 0.00000000 -153.79281401 0.00000000 +# E+rPT2 -154.13606458 0.00000000 -153.57673384 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.41603139 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.32079508 0.00000000 +# ============ ============================= ============================= + + N_det = 383 + N_states = 2 + N_sop = 111 + + * State 1 + < S^2 > = -1.318857852880749E-019 + E = -153.747526758394 + Variance = 1.38569608282484 + PT norm = 0.432804522514260 + PT2 = -0.461318633739953 + rPT2 = -0.388537823876346 + E+PT2 = -154.208845392134 +/- 0.000000000000000E+000 + E+rPT2 = -154.136064582270 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.872942741582372E-018 + E = -153.385885743165 + Variance = 1.49197137137463 + PT norm = 1.06405367536909 + PT2 = -0.406928262349942 + rPT2 = -0.190848096382290 + E+PT2 = -153.792814005515 +/- 0.000000000000000E+000 + E+rPT2 = -153.576733839547 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.361641015228997 9.84075710716155 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.416031386619009 11.3207950765232 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.559330742723034 15.2201706939139 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.571309441420 + Vee = 149.265691733603 + Vecp = 0.000000000000000E+000 + T = 153.719519169382 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.050492956087 + Vee = 147.218496616170 + Vecp = 0.000000000000000E+000 + T = 153.607538816711 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4110 -154.20598611 + -0.4285 -154.19399801 + -0.4400 -154.19581920 + -0.4492 -154.19999749 + -0.4591 -154.21267181 + -0.4699 -154.22681352 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1920 -154.00650735 0.19947876 5.42809577 + -0.1140 -153.33879914 0.85519887 23.27115570 + -0.2119 -153.47185406 0.72396514 19.70010251 + -0.2638 -153.58659154 0.61340594 16.69163243 + -0.1331 -153.30930465 0.90336716 24.58188200 + 0.0000 26.16219776 180.38901128 4908.63693567 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.546364 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.422889 s ] [ CPU TIME: 886.332106 s ] <<<<< .. + +* Energy of state 1 -153.7885665820800 +* S^2 of state 1 0.4793330734991944E-18 +* Energy of state 2 -153.3904248928087 +* S^2 of state 2 0.1559665274525980E-17 +* Saved determinants 929 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 327 +* Number of unique alpha determinants 327 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 + +.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.495689 s ] [ CPU TIME: 890.797703 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.495994 s ] [ CPU TIME: 890.820070 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7885665820800 +* PT2 Energy denominator -153.3904248928087 + +.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.500309 s ] [ CPU TIME: 891.129569 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.546665 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.500587 s ] [ CPU TIME: 891.150164 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 929 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1711358811706305E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 263 -154.1892584257 0.203E-02 1.2704607514 0.1523686597 1.0000 + 753 -154.1963769221 0.179E-02 1.2933859165 0.1545321420 2.0000 + 916 -154.1963636842 0.00 1.2900660210 0.1548678396 2.3044 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.825541 s ] [ CPU TIME: 1050.070724 s ] <<<<< .. + +* Number of generators 918 + +.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.825852 s ] [ CPU TIME: 1050.093164 s ] <<<<< .. + +* Number of selectors 918 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 918 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1711304433643818E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 317 -153.7896391528 0.110E-01 1.4894889325 1.2097603577 1.0045 + 763 -153.7917367724 0.693E-02 1.4862579317 1.1692126797 2.0184 + 911 -153.7908593015 0.00 1.4882683549 1.1664052370 2.3043 +========== ================= =========== =============== =============== ================= + n_d = 1313 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 + +.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.150453 s ] [ CPU TIME: 1208.654887 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.552101 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.150734 s ] [ CPU TIME: 1208.676165 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 +* Correlation ratio 0.2872946636806075 + +Summary at N_det = 929 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.78856658 -153.39042489 +# Excit. (au) 0.00000000 0.39814169 +# Excit. (eV) 0.00000000 10.83399143 +# PT2 -0.40779710 0.00000000 -0.40043441 0.00000000 +# rPT2 -0.35311149 0.00000000 -0.18483818 0.00000000 +# +# E+PT2 -154.19636368 0.00000000 -153.79085930 0.00000000 +# E+rPT2 -154.14167807 0.00000000 -153.57526308 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.40550438 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.03434060 0.00000000 +# ============ ============================= ============================= + + N_det = 929 + N_states = 2 + N_sop = 239 + + * State 1 + < S^2 > = 4.793330734991944E-019 + E = -153.788566582080 + Variance = 1.29006602102810 + PT norm = 0.393532514020524 + PT2 = -0.407797102105751 + rPT2 = -0.353111488713776 + E+PT2 = -154.196363684186 +/- 0.000000000000000E+000 + E+rPT2 = -154.141678070794 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.559665274525980E-018 + E = -153.390424892809 + Variance = 1.48826835494595 + PT norm = 1.08000242454400 + PT2 = -0.400434408709517 + rPT2 = -0.184838183487853 + E+PT2 = -153.790859301518 +/- 0.000000000000000E+000 + E+rPT2 = -153.575263076297 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.398141689271256 10.8339914262005 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.405504382667490 11.0343405965538 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.566414994497194 15.4129430788474 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.554448136496 + Vee = 149.180762674182 + Vecp = 0.000000000000000E+000 + T = 153.746547100193 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -553.129906139438 + Vee = 147.260906907302 + Vecp = 0.000000000000000E+000 + T = 153.640002559286 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3885 -154.19763044 + -0.4110 -154.20038803 + -0.4285 -154.19685704 + -0.4400 -154.19719589 + -0.4492 -154.19908324 + -0.4591 -154.20584936 + -0.4699 -154.21453448 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1908 -153.53002894 0.66760150 18.16636909 + -0.1920 -153.58085802 0.61953001 16.85827676 + -0.1140 -153.33619826 0.86065878 23.41972743 + -0.2119 -153.47220354 0.72499234 19.72805423 + -0.2638 -153.60807753 0.59100572 16.08209099 + -0.1331 -153.32683750 0.87901186 23.91914030 + 0.0000 25.69772975 179.91226424 4895.66398274 + =========== =================== =================== =================== + +* Number of unique alpha determinants 666 +* Number of unique beta determinants 666 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.197824 s ] [ CPU TIME: 1211.971147 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.198765 s ] [ CPU TIME: 1212.039130 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.199395 s ] [ CPU TIME: 1212.083615 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.554138 GB ] [ VIRT MEM : 8.589577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.199683 s ] [ CPU TIME: 1212.104363 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2243 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5066718906164169E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7885873680 0.000014 0.253E-01 -153.3904369479 0.000010 0.132E-01 + 2 -153.8424564327 0.000008 0.207E-02 -153.4021379669 0.000026 0.570E-01 + 3 -153.8431394981 0.000002 0.771E-04 -153.4035631016 0.000027 0.445E-01 + 4 -153.8432128258 0.000000 0.222E-05 -153.4049332582 0.000142 0.290E-01 + 5 -153.8432158994 0.000000 0.697E-07 -153.4064132042 0.000056 0.261E-03 + 6 -153.8432159981 0.000000 0.255E-08 -153.4065868686 0.000010 0.390E-04 + 7 -153.8432160012 0.000000 0.882E-10 -153.4066052860 0.000003 0.338E-05 + 8 -153.8432160014 0.000000 0.438E-11 -153.4066074223 0.000002 0.314E-06 + 9 -153.8432160014 -0.000000 0.285E-12 -153.4066076142 0.000000 0.511E-07 + 10 -153.8432160014 -0.000000 0.916E-14 -153.4066076547 0.000000 0.924E-08 + 11 -153.8432160014 -0.000000 0.205E-15 -153.4066076619 0.000000 0.127E-08 + 12 -153.8432160014 -0.000000 0.594E-17 -153.4066076627 0.000000 0.124E-09 + 13 -153.8432160014 -0.000000 0.325E-18 -153.4066076628 0.000000 0.620E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.075726 GB ] [ VIRT MEM : 8.107029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.328082 s ] [ CPU TIME: 1221.250335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.328490 s ] [ CPU TIME: 1221.280211 s ] <<<<< .. + +* Energy of state 1 -153.8432160013665 +* S^2 of state 1 -0.1391504279110037E-11 +* Energy of state 2 -153.4066076627599 +* S^2 of state 2 0.2378602293874058E-11 +* Saved determinants 2243 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3671372 + +.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.476400 s ] [ CPU TIME: 1229.782878 s ] <<<<< .. + +* Number of generators 2243 + +.. >>>>> [ RES MEM : 1.075359 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.476686 s ] [ CPU TIME: 1229.803941 s ] <<<<< .. + +* Number of selectors 2243 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8432160013665 +* PT2 Energy denominator -153.4066076627599 + +.. >>>>> [ RES MEM : 1.075691 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.486494 s ] [ CPU TIME: 1230.496063 s ] <<<<< .. + +* Number of generators 2239 + +.. >>>>> [ RES MEM : 1.075691 GB ] [ VIRT MEM : 8.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.486773 s ] [ CPU TIME: 1230.516315 s ] <<<<< .. + +* Number of selectors 2239 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 2239 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3155486855655908E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1858001356 0.681E-03 1.1546418689 0.1211400738 2.0492 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.089119 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.751254 s ] [ CPU TIME: 1385.952577 s ] <<<<< .. + +* Number of generators 2229 + +.. >>>>> [ RES MEM : 1.089119 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.751545 s ] [ CPU TIME: 1385.974523 s ] <<<<< .. + +* Number of selectors 2229 +* Number of comb teeth 10 +* pt2_n_tasks_max 1 +* Number of tasks 2229 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3155282448977232E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9986514309 0.362E-03 1.4742705213 1.1151992381 1.3543 +========== ================= =========== =============== =============== ================= + n_d = 3172 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3671372 + +.. >>>>> [ RES MEM : 1.089371 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.406836 s ] [ CPU TIME: 1499.929612 s ] <<<<< .. + +* Number of generators 2243 + +.. >>>>> [ RES MEM : 1.089371 GB ] [ VIRT MEM : 8.132660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.407123 s ] [ CPU TIME: 1499.951769 s ] <<<<< .. + +* Number of selectors 2243 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.677642 0.2100729 + # Total weight 2.677642 0.6170046 +* Correlation ratio 0.3920570762475278 + +Summary at N_det = 2243 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84321600 -153.40660766 +# Excit. (au) 0.00000000 0.43660834 +# Excit. (eV) 0.00000000 11.88072268 +# PT2 -0.34246103 0.00012560 -0.59226793 0.00000675 +# rPT2 -0.30546269 0.00011203 -0.27999438 0.00000319 +# +# E+PT2 -154.18567703 0.00012560 -153.99887560 0.00000675 +# E+rPT2 -154.14867869 0.00011203 -153.68660204 0.00000319 +# Excit. (au) 0.00000000 0.00017762 0.18680144 0.00012578 +# Excit. (eV) 0.00000000 0.00483339 5.08312799 0.00342265 +# ============ ============================= ============================= + + N_det = 2243 + N_states = 2 + N_sop = 514 + + * State 1 + < S^2 > = -1.391504279110037E-012 + E = -153.843216001366 + Variance = 1.15403947649957 + PT norm = 0.348026286988404 + PT2 = -0.342461031266915 + rPT2 = -0.305462688910843 + E+PT2 = -154.185677032633 +/- 1.255989914151800E-004 + E+rPT2 = -154.148678690277 +/- 1.120296972190930E-004 + + * State 2 + < S^2 > = 2.378602293874058E-012 + E = -153.406607662760 + Variance = 1.47481453024261 + PT norm = 1.05607057566115 + PT2 = -0.592267932947477 + rPT2 = -0.279994381811520 + E+PT2 = -153.998875595707 +/- 6.748304354541274E-006 + E+rPT2 = -153.686602044571 +/- 3.190257653529481E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.436608338606561 11.8807226787256 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.186801436925999 5.08312799335963 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.462076645705878 12.5737508849878 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.614442874699 + Vee = 149.121157073339 + Vecp = 0.000000000000000E+000 + T = 153.811498019953 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -552.117379471912 + Vee = 146.445728340312 + Vecp = 0.000000000000000E+000 + T = 153.426471688799 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3531 -154.19355764 + -0.3885 -154.19504230 + -0.4110 -154.19679837 + -0.4285 -154.19577180 + -0.4400 -154.19607475 + -0.4492 -154.19716222 + -0.4591 -154.20094621 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1848 -153.35899033 0.83456731 22.70974216 + -0.1908 -153.35120573 0.84383657 22.96197168 + -0.1920 -153.34470926 0.85208910 23.18653453 + -0.1140 -153.33946714 0.85630466 23.30124572 + -0.2119 -153.34864713 0.84742762 23.05968919 + -0.2638 -153.45528836 0.74187385 20.18742371 + -0.1331 -153.23725468 0.96369152 26.22339230 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1312 +* Number of unique beta determinants 1312 + +.. >>>>> [ RES MEM : 1.082455 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.463994 s ] [ CPU TIME: 1503.979212 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5418 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1118579879403114E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8433088876 0.000057 0.347E-01 -153.4066198875 0.000009 0.597E+02 + 2 -153.9162740597 0.000004 0.264E-02 -153.4808102246 0.000036 0.232E+00 + 3 -153.9175006516 0.000001 0.106E-03 -153.5444620755 0.000309 0.653E-01 + 4 -153.9176195924 0.000000 0.405E-05 -153.5590841527 0.000210 0.119E+00 + 5 -153.9176259425 0.000000 0.197E-06 -153.5609867562 0.000173 0.464E-02 + 6 -153.9176262921 0.000000 0.675E-08 -153.5614649642 0.000068 0.343E-04 + 7 -153.9176263035 0.000000 0.190E-09 -153.5614961167 0.000027 0.207E-05 + 8 -153.9176263039 0.000000 0.513E-11 -153.5614981805 0.000003 0.649E-06 + 9 -153.9176263039 -0.000000 0.121E-12 -153.5614988145 0.000000 0.718E-07 + 10 -153.9176263039 -0.000000 0.309E-14 -153.5614988843 0.000000 0.438E-08 + 11 -153.9176263039 -0.000000 0.737E-16 -153.5614988883 0.000000 0.214E-09 + 12 -153.9176263039 -0.000000 0.224E-17 -153.5614988885 0.000000 0.184E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.601808 s ] [ CPU TIME: 1513.773155 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.602136 s ] [ CPU TIME: 1513.797435 s ] <<<<< .. + +* Energy of state 1 -153.9176263038725 +* S^2 of state 1 -0.4784563185156225E-12 +* Energy of state 2 -153.5614988885121 +* S^2 of state 2 0.8186555859939275E-10 +* Saved determinants 5418 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.677642 0.2100729 + # Total weight 2.677642 0.3117198 + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.832978 s ] [ CPU TIME: 1525.114281 s ] <<<<< .. + +* Number of generators 5418 + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.833278 s ] [ CPU TIME: 1525.136059 s ] <<<<< .. + +* Number of selectors 5418 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9176263038725 +* PT2 Energy denominator -153.5614988885121 + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.841965 s ] [ CPU TIME: 1525.742015 s ] <<<<< .. + +* Number of generators 5412 + +.. >>>>> [ RES MEM : 1.091640 GB ] [ VIRT MEM : 8.124943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.842257 s ] [ CPU TIME: 1525.763050 s ] <<<<< .. + +* Number of selectors 5412 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* Number of tasks 5412 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6644546702504157E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1802493306 0.635E-03 0.9734306391 0.0816901142 4.7925 + 42 -154.1804617492 0.731E-04 0.9735940256 0.0817707734 5.8240 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.158363 GB ] [ VIRT MEM : 8.171936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.919365 s ] [ CPU TIME: 1944.445797 s ] <<<<< .. + +* Number of generators 5386 + +.. >>>>> [ RES MEM : 1.158363 GB ] [ VIRT MEM : 8.171936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.919919 s ] [ CPU TIME: 1944.485755 s ] <<<<< .. + +* Number of selectors 5386 +* Number of comb teeth 14 +* pt2_n_tasks_max 1 +* Number of tasks 5386 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6644212536513805E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0421303146 0.123E-03 1.4539657385 0.1901240656 4.3583 +========== ================= =========== =============== =============== ================= + n_d = 7662 + Using pt2-matching weight in selection + # PT2 weight 2.677642 0.2100729 + # Total weight 2.677642 0.3117198 + +.. >>>>> [ RES MEM : 1.148754 GB ] [ VIRT MEM : 8.162014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.542604 s ] [ CPU TIME: 2260.749841 s ] <<<<< .. + +* Number of generators 5418 + +.. >>>>> [ RES MEM : 1.148754 GB ] [ VIRT MEM : 8.162014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.542921 s ] [ CPU TIME: 2260.773067 s ] <<<<< .. + +* Number of selectors 5418 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8925473 0.6302187 + # Total weight 0.8925473 0.9351594 +* Correlation ratio 0.5275933841160932 + +Summary at N_det = 5418 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91762630 -153.56149889 +# Excit. (au) 0.00000000 0.35612742 +# Excit. (eV) 0.00000000 9.69072435 +# PT2 -0.26288674 0.00007365 -0.48072446 0.00000489 +# rPT2 -0.24301177 0.00006808 -0.40392098 0.00000410 +# +# E+PT2 -154.18051304 0.00007365 -154.04222334 0.00000489 +# E+rPT2 -154.16063807 0.00006808 -153.96541987 0.00000410 +# Excit. (au) 0.00000000 0.00010415 0.13828970 0.00007381 +# Excit. (eV) 0.00000000 0.00283416 3.76305589 0.00200846 +# ============ ============================= ============================= + + N_det = 5418 + N_states = 2 + N_sop = 1164 + + * State 1 + < S^2 > = -4.784563185156225E-013 + E = -153.917626303873 + Variance = 0.973747432522869 + PT norm = 0.285982601236375 + PT2 = -0.262886740376240 + rPT2 = -0.243011768187665 + E+PT2 = -154.180513044249 +/- 7.364750820041747E-005 + E+rPT2 = -154.160638072060 +/- 6.807955077834945E-005 + + * State 2 + < S^2 > = 8.186555859939275E-011 + E = -153.561498888512 + Variance = 1.45433945942685 + PT norm = 0.436055954784286 + PT2 = -0.480724455479182 + rPT2 = -0.403920982736636 + E+PT2 = -154.042223343991 +/- 4.885367770582109E-006 + E+rPT2 = -153.965419871249 +/- 4.104851601436507E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.356127415360447 9.69072435421697 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.138289700257505 3.76305588511457 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.195218200811496 5.31215989388413 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.651093105389 + Vee = 149.032160229497 + Vecp = 0.000000000000000E+000 + T = 153.862734791979 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.756321322836 + Vee = 148.663608661770 + Vecp = 0.000000000000000E+000 + T = 153.692641992514 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3055 -154.20717494 + -0.3531 -154.20237791 + -0.3885 -154.20087894 + -0.4110 -154.20076567 + -0.4285 -154.19978116 + -0.4400 -154.19957975 + -0.4492 -154.19991018 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2800 -153.05665315 1.15052179 31.30730483 + -0.1848 -153.22003009 0.98234782 26.73105625 + -0.1908 -153.23088393 0.96999501 26.39491907 + -0.1920 -153.23237090 0.96839477 26.35137431 + -0.1140 -153.26289121 0.93688995 25.49408409 + -0.2119 -153.22794264 0.97163710 26.43960264 + -0.2638 -153.23356948 0.96634070 26.29548003 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2703 +* Number of unique beta determinants 2703 + +.. >>>>> [ RES MEM : 1.144958 GB ] [ VIRT MEM : 8.156502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.625685 s ] [ CPU TIME: 2266.590357 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13070 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2544313669204712E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9176143864 0.000026 0.283E-01 -153.5615123488 0.000009 0.356E-01 + 2 -153.9973810269 0.000004 0.191E-02 -153.6093287822 0.000013 0.608E-01 + 3 -153.9984297950 0.000001 0.820E-04 -153.6129805022 0.000015 0.346E+00 + 4 -153.9985370473 0.000000 0.317E-05 -153.6141254881 0.000012 0.287E-02 + 5 -153.9985423492 0.000000 0.161E-06 -153.6145895128 0.000007 0.617E-04 + 6 -153.9985426390 0.000000 0.571E-08 -153.6146452460 0.000003 0.428E-05 + 7 -153.9985426499 0.000000 0.182E-09 -153.6146498357 0.000001 0.283E-06 + 8 -153.9985426502 0.000000 0.603E-11 -153.6146501332 0.000000 0.333E-07 + 9 -153.9985426502 -0.000000 0.193E-12 -153.6146501682 0.000000 0.842E-08 + 10 -153.9985426502 -0.000000 0.629E-14 -153.6146501768 0.000000 0.824E-09 + 11 -153.9985426502 -0.000000 0.174E-15 -153.6146501777 0.000000 0.386E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.161098 GB ] [ VIRT MEM : 8.171124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.957022 s ] [ CPU TIME: 2290.372991 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.156425 GB ] [ VIRT MEM : 8.165276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.958062 s ] [ CPU TIME: 2290.448435 s ] <<<<< .. + +* Energy of state 1 -153.9985426502266 +* S^2 of state 1 -0.6787214219216842E-12 +* Energy of state 2 -153.6146501776711 +* S^2 of state 2 0.1992413397289958E-10 +* Saved determinants 13070 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8925473 0.6302187 + # Total weight 0.8925473 0.8183970 + +.. >>>>> [ RES MEM : 1.153049 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.527822 s ] [ CPU TIME: 2320.131268 s ] <<<<< .. + +* Number of generators 13066 + +.. >>>>> [ RES MEM : 1.153049 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.528152 s ] [ CPU TIME: 2320.156409 s ] <<<<< .. + +* Number of selectors 13066 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9985426502266 +* PT2 Energy denominator -153.6146501776711 + +.. >>>>> [ RES MEM : 1.153809 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.540436 s ] [ CPU TIME: 2321.025400 s ] <<<<< .. + +* Number of generators 13062 + +.. >>>>> [ RES MEM : 1.153809 GB ] [ VIRT MEM : 8.160412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.540748 s ] [ CPU TIME: 2321.048063 s ] <<<<< .. + +* Number of selectors 13062 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 13432 +* Number of fragmented tasks 370 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505720642954111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1825640527 0.124E-02 0.7545524146 0.0518436893 5.5069 + 22 -154.1812644515 0.261E-03 0.7475707487 0.0515480561 6.6222 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.346870 GB ] [ VIRT MEM : 8.337662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.745702 s ] [ CPU TIME: 2826.237828 s ] <<<<< .. + +* Number of generators 13000 + +.. >>>>> [ RES MEM : 1.346870 GB ] [ VIRT MEM : 8.337662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.746008 s ] [ CPU TIME: 2826.260177 s ] <<<<< .. + +* Number of selectors 13000 +* Number of comb teeth 36 +* pt2_n_tasks_max 2 +* Number of tasks 13149 +* Number of fragmented tasks 149 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505670920014381 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0323855454 0.485E-03 1.3530952928 0.1491554066 5.1736 + 345 -154.0325119629 0.924E-05 1.3528692804 0.1492294017 6.5674 +========== ================= =========== =============== =============== ================= + n_d = 18483 + Using pt2-matching weight in selection + # PT2 weight 0.8925473 0.6302187 + # Total weight 0.8925473 0.8183970 + +.. >>>>> [ RES MEM : 1.359783 GB ] [ VIRT MEM : 8.340462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.390823 s ] [ CPU TIME: 3292.972864 s ] <<<<< .. + +* Number of generators 13066 + +.. >>>>> [ RES MEM : 1.359783 GB ] [ VIRT MEM : 8.340462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.391141 s ] [ CPU TIME: 3292.996998 s ] <<<<< .. + +* Number of selectors 13066 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.2975158 1.890656 + # Total weight 0.2975158 2.455191 +* Correlation ratio 0.6696633468650102 + +Summary at N_det = 13070 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99854265 -153.61465018 +# Excit. (au) 0.00000000 0.38389247 +# Excit. (eV) 0.00000000 10.44625034 +# PT2 -0.18275493 0.00021052 -0.41786426 0.00000872 +# rPT2 -0.17379356 0.00020020 -0.36360372 0.00000759 +# +# E+PT2 -154.18129758 0.00021052 -154.03251444 0.00000872 +# E+rPT2 -154.17233621 0.00020020 -153.97825390 0.00000759 +# Excit. (au) 0.00000000 0.00029772 0.14878314 0.00021070 +# Excit. (eV) 0.00000000 0.00810130 4.04859714 0.00573340 +# ============ ============================= ============================= + + N_det = 13070 + N_states = 2 + N_sop = 2702 + + * State 1 + < S^2 > = -6.787214219216842E-013 + E = -153.998542650227 + Variance = 0.747587080561086 + PT norm = 0.227075599063620 + PT2 = -0.182754930186822 + rPT2 = -0.173793556103052 + E+PT2 = -154.181297580413 +/- 2.105178479133390E-004 + E+rPT2 = -154.172336206330 +/- 2.001951212731708E-004 + + * State 2 + < S^2 > = 1.992413397289958E-011 + E = -153.614650177671 + Variance = 1.35288255554801 + PT norm = 0.386302817086361 + PT2 = -0.417864258893483 + rPT2 = -0.363603723744273 + E+PT2 = -154.032514436565 +/- 8.721587772228677E-006 + E+rPT2 = -153.978253901415 +/- 7.589071626614596E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.383892472555488 10.4462503383198 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.148783143848827 4.04859714081121 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.194082304914275 5.28125058008162 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.688921193494 + Vee = 148.931965453789 + Vecp = 0.000000000000000E+000 + T = 153.919841309437 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.678168545824 + Vee = 148.480520893479 + Vecp = 0.000000000000000E+000 + T = 153.744425694633 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2430 -154.20170796 + -0.3055 -154.20376234 + -0.3531 -154.20247127 + -0.3885 -154.20172740 + -0.4110 -154.20157077 + -0.4285 -154.20097380 + -0.4400 -154.20078446 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4039 -154.09399841 0.10770956 2.93092743 + -0.2800 -153.02587975 1.17788259 32.05183045 + -0.1848 -153.18366093 1.01881034 27.72325240 + -0.1908 -153.19283351 1.00889389 27.45341176 + -0.1920 -153.19347975 1.00809102 27.43156454 + -0.1140 -153.23187320 0.96910059 26.37058059 + -0.2119 -153.18920746 1.01157699 27.52642279 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6066 +* Number of unique beta determinants 6066 + +.. >>>>> [ RES MEM : 1.366547 GB ] [ VIRT MEM : 8.344372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.523660 s ] [ CPU TIME: 3302.269116 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 31323 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5958515033125877E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9982128214 0.000271 0.966E-02 -153.6146988475 0.000031 0.820E-01 + 2 -154.0281356039 0.000005 0.354E-03 -153.7948071998 0.000015 0.288E-01 + 3 -154.0284699841 0.000001 0.453E-04 -153.8088805120 0.000017 0.321E-02 + 4 -154.0285206308 0.000000 0.219E-05 -153.8133051235 0.000012 0.488E-03 + 5 -154.0285239474 0.000000 0.779E-07 -153.8139104047 0.000004 0.255E-04 + 6 -154.0285240898 0.000000 0.336E-08 -153.8139499499 0.000001 0.157E-05 + 7 -154.0285240959 0.000000 0.155E-09 -153.8139523166 0.000000 0.880E-07 + 8 -154.0285240962 0.000000 0.969E-11 -153.8139524451 0.000000 0.713E-08 + 9 -154.0285240962 0.000000 0.775E-12 -153.8139524554 0.000000 0.895E-09 + 10 -154.0285240962 0.000000 0.394E-13 -153.8139524567 0.000000 0.673E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.410164 GB ] [ VIRT MEM : 8.388023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.281670 s ] [ CPU TIME: 3356.689776 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.394783 GB ] [ VIRT MEM : 8.366852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.284030 s ] [ CPU TIME: 3356.860084 s ] <<<<< .. + +* Energy of state 1 -154.0285240962315 +* S^2 of state 1 0.1272126617875249E-10 +* Energy of state 2 -153.8139524567280 +* S^2 of state 2 0.6294582822710183E-10 +* Saved determinants 31323 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2975158 1.890656 + # Total weight 0.2975158 2.144541 + +.. >>>>> [ RES MEM : 1.387669 GB ] [ VIRT MEM : 8.355610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.987054 s ] [ CPU TIME: 3387.589158 s ] <<<<< .. + +* Number of generators 31286 + +.. >>>>> [ RES MEM : 1.387669 GB ] [ VIRT MEM : 8.355610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.987413 s ] [ CPU TIME: 3387.615623 s ] <<<<< .. + +* Number of selectors 31286 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0285240962315 +* PT2 Energy denominator -153.8139524567280 + +.. >>>>> [ RES MEM : 1.394772 GB ] [ VIRT MEM : 8.362774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.009701 s ] [ CPU TIME: 3389.214948 s ] <<<<< .. + +* Number of generators 31179 + +.. >>>>> [ RES MEM : 1.394772 GB ] [ VIRT MEM : 8.362774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.010060 s ] [ CPU TIME: 3389.241125 s ] <<<<< .. + +* Number of selectors 31179 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 36567 +* Number of fragmented tasks 4530 +* Number of threads for PT2 72 +* Memory (Gb) 0.3512245168164372 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1839795998 0.130E-02 0.6619069854 0.0419152821 3.8508 + 7 -154.1841540245 0.927E-03 0.6638115654 0.0419120238 5.6554 + 12 -154.1838835441 0.606E-03 0.6619886079 0.0418765554 6.7237 + 17 -154.1835343683 0.413E-03 0.6603609488 0.0418016662 7.7915 + 20 -154.1836263242 0.355E-03 0.6614480131 0.0417945850 9.0133 + 23 -154.1839381457 0.315E-03 0.6629149377 0.0418627111 10.1983 + 28 -154.1838003878 0.253E-03 0.6622522172 0.0418319389 11.2805 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.797974 GB ] [ VIRT MEM : 8.698196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.160587 s ] [ CPU TIME: 4315.892933 s ] <<<<< .. + +* Number of generators 31247 + +.. >>>>> [ RES MEM : 1.797974 GB ] [ VIRT MEM : 8.698196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.160961 s ] [ CPU TIME: 4315.920155 s ] <<<<< .. + +* Number of selectors 31247 +* Number of comb teeth 99 +* pt2_n_tasks_max 4 +* Number of tasks 36005 +* Number of fragmented tasks 4074 +* Number of threads for PT2 72 +* Memory (Gb) 0.3512278485670686 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0124356082 0.555E-03 0.8025263563 0.0557466688 3.8216 + 6 -154.0121326123 0.483E-03 0.8007758488 0.0557092008 5.3034 + 9 -154.0121377754 0.358E-03 0.8014877238 0.0556904132 6.7363 + 14 -154.0124572187 0.223E-03 0.8029997846 0.0557548913 7.7891 +========== ================= =========== =============== =============== ================= + n_d = 44297 + Using pt2-matching weight in selection + # PT2 weight 0.2975158 1.890656 + # Total weight 0.2975158 2.144541 + +.. >>>>> [ RES MEM : 1.804890 GB ] [ VIRT MEM : 8.705532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.876505 s ] [ CPU TIME: 4930.521910 s ] <<<<< .. + +* Number of generators 31286 + +.. >>>>> [ RES MEM : 1.804890 GB ] [ VIRT MEM : 8.705532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.876883 s ] [ CPU TIME: 4930.549238 s ] <<<<< .. + +* Number of selectors 31286 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.1572955 3.375000 + # Total weight 0.1572955 3.828209 +* Correlation ratio 0.7195753581366253 + +Summary at N_det = 31323 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02852410 -153.81395246 +# Excit. (au) 0.00000000 0.21457164 +# Excit. (eV) 0.00000000 5.83879399 +# PT2 -0.15521549 0.00023981 -0.19850476 0.00022314 +# rPT2 -0.14898491 0.00023019 -0.18802164 0.00021135 +# +# E+PT2 -154.18373959 0.00023981 -154.01245722 0.00022314 +# E+rPT2 -154.17750900 0.00023019 -154.00197409 0.00021135 +# Excit. (au) 0.00000000 0.00033915 0.17128237 0.00032757 +# Excit. (eV) 0.00000000 0.00922867 4.66083244 0.00891357 +# ============ ============================= ============================= + + N_det = 31323 + N_states = 2 + N_sop = 6224 + + * State 1 + < S^2 > = 1.272126617875249E-011 + E = -154.028524096231 + Variance = 0.661901760520106 + PT norm = 0.204499960675119 + PT2 = -0.155215489923105 + rPT2 = -0.148984906292002 + E+PT2 = -154.183739586155 +/- 2.398133338468833E-004 + E+rPT2 = -154.177509002523 +/- 2.301868652957936E-004 + + * State 2 + < S^2 > = 6.294582822710183E-011 + E = -153.813952456728 + Variance = 0.802999784635131 + PT norm = 0.236124736738602 + PT2 = -0.198504761926874 + rPT2 = -0.188021636047046 + E+PT2 = -154.012457218655 +/- 2.231370173302571E-004 + E+rPT2 = -154.001974092775 +/- 2.113530509487147E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.214571639503504 5.83879399050559 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.171282367499735 4.66083243969758 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.175534909748478 4.77655005356204 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.756920387778 + Vee = 148.922082134823 + Vecp = 0.000000000000000E+000 + T = 153.967742376683 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.076707025570 + Vee = 147.650138382704 + Vecp = 0.000000000000000E+000 + T = 153.774044406097 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1738 -154.20857351 + -0.2430 -154.20357628 + -0.3055 -154.20437077 + -0.3531 -154.20334769 + -0.3885 -154.20270765 + -0.4110 -154.20250597 + -0.4285 -154.20202046 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3636 -154.02737480 0.18119871 4.93067005 + -0.4039 -154.03253722 0.17103906 4.65421170 + -0.2800 -153.85926516 0.34510561 9.39080553 + -0.1848 -153.57465940 0.62868829 17.10748644 + -0.1908 -153.46650773 0.73619992 20.03302804 + -0.1920 -153.40619986 0.79630610 21.66860124 + -0.1140 -153.35876086 0.84325960 22.94627145 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13415 +* Number of unique beta determinants 13415 + +.. >>>>> [ RES MEM : 1.813274 GB ] [ VIRT MEM : 8.710060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.262498 s ] [ CPU TIME: 4958.023010 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 75620 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1400420665740967 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0285217853 0.000002 0.137E-02 -153.8138275718 0.000073 0.287E-01 + 2 -154.0334792382 0.000000 0.120E-03 -153.9026292925 0.000004 0.129E-02 + 3 -154.0336095188 0.000000 0.130E-04 -153.9040068497 0.000001 0.130E-03 + 4 -154.0336265025 0.000000 0.304E-05 -153.9041503950 0.000000 0.198E-04 + 5 -154.0336293019 0.000000 0.140E-06 -153.9041681424 0.000000 0.184E-05 + 6 -154.0336294812 0.000000 0.630E-08 -153.9041704810 0.000000 0.134E-06 + 7 -154.0336294926 0.000000 0.302E-09 -153.9041707188 0.000000 0.942E-08 + 8 -154.0336294932 0.000000 0.134E-10 -153.9041707361 0.000000 0.578E-09 + 9 -154.0336294932 0.000000 0.643E-12 -153.9041707371 0.000000 0.424E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.882092 GB ] [ VIRT MEM : 8.794827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.986711 s ] [ CPU TIME: 5153.569931 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.848351 GB ] [ VIRT MEM : 8.743549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.991355 s ] [ CPU TIME: 5153.904103 s ] <<<<< .. + +* Energy of state 1 -154.0336294932177 +* S^2 of state 1 0.5273183057278266E-12 +* Energy of state 2 -153.9041707371177 +* S^2 of state 2 0.1949027025620379E-09 +* Saved determinants 75620 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.1572955 3.375000 + # Total weight 0.1572955 3.888694 + +.. >>>>> [ RES MEM : 1.821915 GB ] [ VIRT MEM : 8.712894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.414080 s ] [ CPU TIME: 5204.012119 s ] <<<<< .. + +* Number of generators 75392 + +.. >>>>> [ RES MEM : 1.821915 GB ] [ VIRT MEM : 8.712894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.414594 s ] [ CPU TIME: 5204.049314 s ] <<<<< .. + +* Number of selectors 75392 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.0336294932177 +* PT2 Energy denominator -153.9041707371177 + +.. >>>>> [ RES MEM : 1.841141 GB ] [ VIRT MEM : 8.731518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.469275 s ] [ CPU TIME: 5207.921133 s ] <<<<< .. + +* Number of generators 74875 + +.. >>>>> [ RES MEM : 1.841141 GB ] [ VIRT MEM : 8.731518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.469728 s ] [ CPU TIME: 5207.953982 s ] <<<<< .. + +* Number of selectors 74875 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 82821 +* Number of fragmented tasks 5144 +* Number of threads for PT2 72 +* Memory (Gb) 0.8381283255293965 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1841168119 0.147E-02 0.6451582899 0.0401684024 6.4151 + 7 -154.1842104443 0.655E-03 0.6483332523 0.0400770736 7.6321 + 9 -154.1846567795 0.609E-03 0.6509306115 0.0401707900 11.4651 + 15 -154.1843586341 0.475E-03 0.6491425109 0.0401168108 13.4351 + 22 -154.1844828794 0.375E-03 0.6499015399 0.0401457047 14.9799 + 27 -154.1842696285 0.338E-03 0.6486609459 0.0401076843 16.1731 + 34 -154.1843849036 0.296E-03 0.6495082979 0.0401203060 17.3761 + 35 -154.1844030913 0.288E-03 0.6495069164 0.0401268733 20.6867 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.608521 GB ] [ VIRT MEM : 9.349766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.495452 s ] [ CPU TIME: 6689.908437 s ] <<<<< .. + +* Number of generators 75364 + +.. >>>>> [ RES MEM : 2.608521 GB ] [ VIRT MEM : 9.349766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.495937 s ] [ CPU TIME: 6689.943500 s ] <<<<< .. + +* Number of selectors 75364 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 87691 +* Number of fragmented tasks 9375 +* Number of threads for PT2 72 +* Memory (Gb) 0.8381524990499020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0226970430 0.294E-02 0.5418568407 0.0291581836 7.6175 + 4 -154.0220909504 0.211E-02 0.5404509952 0.0289834646 9.2636 + 6 -154.0224663877 0.130E-02 0.5421913400 0.0291018623 11.1009 + 8 -154.0225670079 0.101E-02 0.5419525282 0.0291678841 14.9769 + 15 -154.0221190025 0.635E-03 0.5407160335 0.0290232050 16.8749 + 17 -154.0221764138 0.545E-03 0.5417529096 0.0290040193 19.0506 + 22 -154.0222871638 0.477E-03 0.5431404488 0.0289934366 20.7789 + 27 -154.0223214512 0.428E-03 0.5430203432 0.0290058102 23.0210 + 32 -154.0223737086 0.396E-03 0.5434108795 0.0290187590 24.2750 + 34 -154.0223039264 0.369E-03 0.5428086697 0.0290125009 25.4319 + 35 -154.0223462554 0.349E-03 0.5430048786 0.0290227884 26.6090 + 41 -154.0223446115 0.342E-03 0.5429775787 0.0290207252 29.6679 + 42 -154.0222601216 0.344E-03 0.5423538631 0.0290087383 32.3881 + 54 -154.0223603665 0.284E-03 0.5430869817 0.0290196113 34.2829 + 63 -154.0223789564 0.247E-03 0.5431446691 0.0290225860 36.6310 + 74 -154.0223455277 0.199E-03 0.5434416510 0.0290045824 38.0519 + 80 -154.0223111655 0.174E-03 0.5432299392 0.0289983343 41.0691 +========== ================= =========== =============== =============== ================= + n_d = 106942 + Using pt2-matching weight in selection + # PT2 weight 0.1572955 3.375000 + # Total weight 0.1572955 3.888694 + +.. >>>>> [ RES MEM : 2.656536 GB ] [ VIRT MEM : 9.378208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.232650 s ] [ CPU TIME: 9655.789159 s ] <<<<< .. + +* Number of generators 75392 + +.. >>>>> [ RES MEM : 2.656536 GB ] [ VIRT MEM : 9.378208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.233142 s ] [ CPU TIME: 9655.824696 s ] <<<<< .. + +* Number of selectors 75392 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.4718864 1.413108 + # Total weight 0.4718864 1.628191 +* Correlation ratio 0.7275930684919000 + +Summary at N_det = 75620 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03362949 -153.90417074 +# Excit. (au) 0.00000000 0.12945876 +# Excit. (eV) 0.00000000 3.52275356 +# PT2 -0.15086533 0.00021425 -0.11815291 0.00016757 +# rPT2 -0.14504187 0.00020598 -0.11482349 0.00016285 +# +# E+PT2 -154.18449483 0.00021425 -154.02232364 0.00016757 +# E+rPT2 -154.17867136 0.00020598 -154.01899423 0.00016285 +# Excit. (au) 0.00000000 0.00030299 0.16217118 0.00027199 +# Excit. (eV) 0.00000000 0.00824483 4.41290432 0.00740136 +# ============ ============================= ============================= + + N_det = 75620 + N_states = 2 + N_sop = 13088 + + * State 1 + < S^2 > = 5.273183057278266E-013 + E = -154.033629493218 + Variance = 0.649854746241275 + PT norm = 0.200375269828169 + PT2 = -0.150865332070234 + rPT2 = -0.145041865105808 + E+PT2 = -154.184494825288 +/- 2.142475157159241E-004 + E+rPT2 = -154.178671358324 +/- 2.059774690931445E-004 + + * State 2 + < S^2 > = 1.949027025620379E-010 + E = -153.904170737118 + Variance = 0.543440945795108 + PT norm = 0.170281963202549 + PT2 = -0.118152907461376 + rPT2 = -0.114823491585902 + E+PT2 = -154.022323644579 +/- 1.675683693660987E-004 + E+rPT2 = -154.018994228704 +/- 1.628464814229078E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.129458756100007 3.52275356092765 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.162171180708865 4.41290432205817 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.159677129619922 4.34503770863325 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.744166666708 + Vee = 148.893003355099 + Vecp = 0.000000000000000E+000 + T = 153.978962038350 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.128048149638 + Vee = 147.559819361861 + Vecp = 0.000000000000000E+000 + T = 153.825486270619 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1490 -154.22142776 + -0.1738 -154.20987681 + -0.2430 -154.20452074 + -0.3055 -154.20490656 + -0.3531 -154.20394783 + -0.3885 -154.20334398 + -0.4110 -154.20312645 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1880 -154.04569315 0.17573461 4.78198420 + -0.3636 -154.03495283 0.17492398 4.75992590 + -0.4039 -154.03707233 0.16744840 4.55650494 + -0.2800 -153.99065605 0.21425051 5.83005555 + -0.1848 -153.82151311 0.38243472 10.40658288 + -0.1908 -153.72370925 0.47963473 13.05153086 + -0.1920 -153.65681457 0.54631189 14.86590940 + =========== =================== =================== =================== + +* Number of unique beta determinants 29310 +* Number of unique alpha determinants 29310 + +.. >>>>> [ RES MEM : 2.698036 GB ] [ VIRT MEM : 9.419022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.478806 s ] [ CPU TIME: 9744.771483 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 182556 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3288172446191311 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0336156616 0.000009 0.153E-01 -153.9038262159 0.000252 0.930E-02 + 2 -154.0833543927 0.000001 0.532E-03 -153.9336594087 0.000008 0.243E-02 + 3 -154.0838745352 0.000000 0.802E-04 -153.9353048600 0.000001 0.426E-03 + 4 -154.0839573777 0.000000 0.697E-05 -153.9362617582 0.000002 0.172E-03 + 5 -154.0839720065 0.000000 0.117E-05 -153.9365257458 0.000000 0.135E-04 + 6 -154.0839739069 0.000000 0.917E-07 -153.9365481373 0.000000 0.114E-05 + 7 -154.0839740860 0.000000 0.597E-08 -153.9365502798 0.000000 0.101E-06 + 8 -154.0839740978 0.000000 0.411E-09 -153.9365504644 0.000000 0.888E-08 + 9 -154.0839740986 0.000000 0.326E-10 -153.9365504810 0.000000 0.898E-09 + 10 -154.0839740987 0.000000 0.179E-11 -153.9365504826 0.000000 0.714E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.749134 GB ] [ VIRT MEM : 9.496326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.826509 s ] [ CPU TIME: 10548.168470 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.659435 GB ] [ VIRT MEM : 9.373272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.839901 s ] [ CPU TIME: 10549.131277 s ] <<<<< .. + +* Energy of state 1 -154.0839740986622 +* S^2 of state 1 0.1891928690247963E-11 +* Energy of state 2 -153.9365504826268 +* S^2 of state 2 0.1137423268464526E-10 +* Saved determinants 182556 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4718864 1.413108 + # Total weight 0.4718864 1.747642 + +.. >>>>> [ RES MEM : 2.578915 GB ] [ VIRT MEM : 9.287315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.948565 s ] [ CPU TIME: 10619.252238 s ] <<<<< .. + +* Number of generators 181564 + +.. >>>>> [ RES MEM : 2.578915 GB ] [ VIRT MEM : 9.287315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.949316 s ] [ CPU TIME: 10619.305427 s ] <<<<< .. + +* Number of selectors 181564 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.0839740986622 +* PT2 Energy denominator -153.9365504826268 + +.. >>>>> [ RES MEM : 2.598053 GB ] [ VIRT MEM : 9.306824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.085387 s ] [ CPU TIME: 10628.938070 s ] <<<<< .. + +* Number of generators 178867 + +.. >>>>> [ RES MEM : 2.598053 GB ] [ VIRT MEM : 9.306824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.086096 s ] [ CPU TIME: 10628.988957 s ] <<<<< .. + +* Number of selectors 178867 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 209509 +* Number of fragmented tasks 7554 +* Number of threads for PT2 72 +* Memory (Gb) 2.013487194068730 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1905109733 0.804E-03 0.5042682228 0.0255021899 13.3611 + 8 -154.1901591987 0.356E-03 0.5033000295 0.0254391760 17.2336 + 11 -154.1901170210 0.383E-03 0.5033224338 0.0254272204 20.1557 + 17 -154.1902777778 0.332E-03 0.5032385066 0.0254865934 22.0195 + 18 -154.1903149202 0.315E-03 0.5035719528 0.0254881952 26.0027 + 23 -154.1903138881 0.283E-03 0.5034210027 0.0254918549 29.1634 + 28 -154.1902901138 0.303E-03 0.5033739684 0.0254806994 30.3577 + 34 -154.1903535065 0.270E-03 0.5038475467 0.0254895475 35.7910 + 39 -154.1902049930 0.272E-03 0.5028629484 0.0254663693 36.9596 + 47 -154.1899716036 0.210E-03 0.5019856340 0.0254041576 38.7526 + 51 -154.1900363877 0.197E-03 0.5025001392 0.0254123461 41.2059 + 55 -154.1900825498 0.201E-03 0.5028786932 0.0254173299 42.9539 + 56 -154.1900711169 0.191E-03 0.5028298218 0.0254145176 44.2616 + 58 -154.1900253707 0.187E-03 0.5024588903 0.0254092574 46.6756 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.104588 GB ] [ VIRT MEM : 9.684055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.599882 s ] [ CPU TIME: 13980.884602 s ] <<<<< .. + +* Number of generators 181436 + +.. >>>>> [ RES MEM : 3.104588 GB ] [ VIRT MEM : 9.684055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.600580 s ] [ CPU TIME: 13980.935015 s ] <<<<< .. + +* Number of selectors 181436 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 229613 +* Number of fragmented tasks 13259 +* Number of threads for PT2 72 +* Memory (Gb) 2.013652599304915 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0321396000 0.127E-02 0.4708635038 0.0215389451 14.1370 + 4 -154.0319435945 0.100E-02 0.4708506711 0.0214642840 15.1475 + 6 -154.0320951456 0.574E-03 0.4729903361 0.0214639958 19.2139 + 7 -154.0323605893 0.548E-03 0.4734226815 0.0215420539 21.2255 + 9 -154.0322061204 0.438E-03 0.4727977839 0.0215072523 23.4805 + 10 -154.0323451653 0.454E-03 0.4741436578 0.0215159752 24.8935 + 12 -154.0322215601 0.398E-03 0.4729198051 0.0215059916 26.1605 + 13 -154.0322029628 0.366E-03 0.4730316553 0.0214933902 27.4345 + 14 -154.0322324966 0.340E-03 0.4729390730 0.0215080896 28.6795 + 15 -154.0319589015 0.395E-03 0.4708716162 0.0214770289 29.9845 + 18 -154.0323268858 0.463E-03 0.4731996712 0.0215466623 34.3839 + 21 -154.0327168542 0.475E-03 0.4747530372 0.0216435013 35.6169 + 24 -154.0328614782 0.415E-03 0.4754121157 0.0216781626 38.2925 + 28 -154.0329106997 0.370E-03 0.4757539307 0.0216997100 41.0465 + 30 -154.0328759480 0.348E-03 0.4759685832 0.0216783528 45.4197 + 32 -154.0328569536 0.343E-03 0.4758367428 0.0216723912 49.5435 + 39 -154.0329129258 0.313E-03 0.4760470724 0.0216884209 50.6387 + 41 -154.0328530906 0.305E-03 0.4757147035 0.0216756769 58.6195 + 53 -154.0327625165 0.266E-03 0.4761716349 0.0216181228 61.2365 + 56 -154.0327222004 0.259E-03 0.4759621065 0.0216098347 62.3236 + 60 -154.0327454244 0.247E-03 0.4762590776 0.0216103509 63.5825 + 61 -154.0327502004 0.243E-03 0.4762216521 0.0216129550 64.9135 + 65 -154.0327865247 0.234E-03 0.4767325827 0.0216099138 65.9961 + 68 -154.0328263488 0.223E-03 0.4770040824 0.0216157728 67.8975 + 70 -154.0328846820 0.229E-03 0.4773050209 0.0216298602 69.3696 + 74 -154.0328400570 0.225E-03 0.4770498999 0.0216211143 71.1965 + 77 -154.0328306421 0.209E-03 0.4769264117 0.0216216716 74.3815 + 85 -154.0329005316 0.199E-03 0.4775139115 0.0216252701 75.5165 + 87 -154.0328796769 0.196E-03 0.4773415846 0.0216230632 76.7495 + 91 -154.0328753820 0.191E-03 0.4772016401 0.0216266243 79.0216 + 95 -154.0328251586 0.189E-03 0.4769062764 0.0216179722 80.9665 + 97 -154.0328786015 0.190E-03 0.4771545905 0.0216301425 82.3128 + 103 -154.0328326170 0.181E-03 0.4769471267 0.0216195413 83.9911 + 105 -154.0328318301 0.178E-03 0.4768992482 0.0216207210 84.9913 + 108 -154.0328492312 0.174E-03 0.4770675359 0.0216228021 88.2035 +========== ================= =========== =============== =============== ================= + n_d = 258173 + Using pt2-matching weight in selection + # PT2 weight 0.4718864 1.413108 + # Total weight 0.4718864 1.747642 + +.. >>>>> [ RES MEM : 3.329716 GB ] [ VIRT MEM : 9.774349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.747214 s ] [ CPU TIME: 20314.647001 s ] <<<<< .. + +* Number of generators 181564 + +.. >>>>> [ RES MEM : 3.329716 GB ] [ VIRT MEM : 9.774349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.747948 s ] [ CPU TIME: 20314.700348 s ] <<<<< .. + +* Number of selectors 181564 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.137221 0.7818193 + # Total weight 1.137221 0.9669048 +* Correlation ratio 0.8087683906882334 + +Summary at N_det = 182556 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08397410 -153.93655048 +# Excit. (au) 0.00000000 0.14742362 +# Excit. (eV) 0.00000000 4.01160249 +# PT2 -0.10613610 0.00018177 -0.09632386 0.00017413 +# rPT2 -0.10350468 0.00017727 -0.09428484 0.00017045 +# +# E+PT2 -154.19011020 0.00018177 -154.03287434 0.00017413 +# E+rPT2 -154.18747878 0.00017727 -154.03083532 0.00017045 +# Excit. (au) 0.00000000 0.00025706 0.15723586 0.00025172 +# Excit. (eV) 0.00000000 0.00699508 4.27860733 0.00684969 +# ============ ============================= ============================= + + N_det = 182556 + N_states = 2 + N_sop = 26204 + + * State 1 + < S^2 > = 1.891928690247963E-012 + E = -154.083974098662 + Variance = 0.502994966104264 + PT norm = 0.159446490080986 + PT2 = -0.106136099989150 + rPT2 = -0.103504681509173 + E+PT2 = -154.190110198651 +/- 1.817720215039532E-004 + E+rPT2 = -154.187478780171 +/- 1.772653714897057E-004 + + * State 2 + < S^2 > = 1.137423268464526E-011 + E = -153.936550482627 + Variance = 0.477240667160491 + PT norm = 0.147058454570600 + PT2 = -9.632385676641783E-002 + rPT2 = -9.428483509705268E-002 + E+PT2 = -154.032874339393 +/- 1.741338855378966E-004 + E+rPT2 = -154.030835317724 +/- 1.704477502656812E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.147423616035383 4.01160249023469 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.157235859258115 4.27860733250945 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156643462447505 4.26248738792689 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.823118452810 + Vee = 148.869911761919 + Vecp = 0.000000000000000E+000 + T = 154.030660812188 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.557480797488 + Vee = 147.859741430567 + Vecp = 0.000000000000000E+000 + T = 153.922617104253 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1450 -154.20942561 + -0.1490 -154.20987780 + -0.1738 -154.20981125 + -0.2430 -154.20644964 + -0.3055 -154.20606544 + -0.3531 -154.20510319 + -0.3885 -154.20448561 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1148 -154.08519307 0.12423254 3.38054095 + -0.1880 -154.05538582 0.15449199 4.20394275 + -0.3636 -154.04205226 0.16775899 4.56495640 + -0.4039 -154.04299890 0.16345074 4.44772280 + -0.2800 -154.02679477 0.17927067 4.87820538 + -0.1848 -153.92040647 0.28469672 7.74699543 + -0.1908 -153.84946660 0.35501902 9.66056326 + =========== =================== =================== =================== + +* Number of unique beta determinants 62296 +* Number of unique alpha determinants 62296 + +.. >>>>> [ RES MEM : 2.819530 GB ] [ VIRT MEM : 9.259266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.143131 s ] [ CPU TIME: 20629.087945 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 440431 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7682576961815357 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0839211115 0.000020 0.973E-02 -153.9360772180 0.000194 0.507E-02 + 2 -154.1159657243 0.000001 0.322E-03 -153.9536089446 0.000005 0.119E-02 + 3 -154.1164570860 0.000000 0.278E-04 -153.9545002710 0.000001 0.244E-03 + 4 -154.1165073853 0.000000 0.591E-05 -153.9550704480 0.000002 0.937E-04 + 5 -154.1165174941 0.000000 0.125E-05 -153.9552640647 0.000000 0.894E-05 + 6 -154.1165193763 0.000000 0.106E-06 -153.9552809624 0.000000 0.107E-05 + 7 -154.1165196154 0.000000 0.942E-08 -153.9552830918 0.000000 0.111E-06 + 8 -154.1165196341 0.000000 0.741E-09 -153.9552832913 0.000000 0.875E-08 + 9 -154.1165196358 0.000000 0.911E-10 -153.9552833084 0.000000 0.125E-08 + 10 -154.1165196360 0.000000 0.964E-11 -153.9552833103 0.000000 0.162E-09 + 11 -154.1165196360 0.000000 0.127E-11 -153.9552833106 0.000000 0.288E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.247040 GB ] [ VIRT MEM : 9.746696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 339.056874 s ] [ CPU TIME: 23540.067752 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.813965 GB ] [ VIRT MEM : 9.253521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 339.149337 s ] [ CPU TIME: 23546.418554 s ] <<<<< .. + +* Energy of state 1 -154.1165196359752 +* S^2 of state 1 0.7877745273339634E-12 +* Energy of state 2 -153.9552833105514 +* S^2 of state 2 0.6431787901331553E-10 +* Saved determinants 440431 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.137221 0.7818193 + # Total weight 1.137221 1.028419 + +.. >>>>> [ RES MEM : 2.726555 GB ] [ VIRT MEM : 9.159317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.535306 s ] [ CPU TIME: 23669.767887 s ] <<<<< .. + +* Number of generators 437404 + +.. >>>>> [ RES MEM : 2.726555 GB ] [ VIRT MEM : 9.159317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.536611 s ] [ CPU TIME: 23669.862161 s ] <<<<< .. + +* Number of selectors 437404 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* PT2 Energy denominator -154.1165196359752 +* PT2 Energy denominator -153.9552833105514 + +.. >>>>> [ RES MEM : 2.872105 GB ] [ VIRT MEM : 9.306019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.868720 s ] [ CPU TIME: 23693.714440 s ] <<<<< .. + +* Number of generators 429864 + +.. >>>>> [ RES MEM : 2.872105 GB ] [ VIRT MEM : 9.306019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.869984 s ] [ CPU TIME: 23693.805876 s ] <<<<< .. + +* Number of selectors 429864 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* Number of tasks 503481 +* Number of fragmented tasks 9943 +* Number of threads for PT2 72 +* Memory (Gb) 4.847896968126297 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1952413288 0.100E-02 0.4145936244 0.0164628157 29.8291 + 4 -154.1946137941 0.943E-03 0.4104975700 0.0163540193 33.0510 + 5 -154.1950958849 0.880E-03 0.4125199767 0.0164756957 34.9421 + 7 -154.1949924728 0.613E-03 0.4113293637 0.0164788714 40.6991 + 11 -154.1958046206 0.628E-03 0.4167517393 0.0166005673 42.6222 + 12 -154.1958187456 0.496E-03 0.4171720367 0.0165915061 45.8800 + 14 -154.1954498998 0.513E-03 0.4152842746 0.0165119881 49.0170 + 15 -154.1956780871 0.530E-03 0.4166744265 0.0165518286 58.7352 + 26 -154.1955719366 0.450E-03 0.4155334448 0.0165515661 60.9420 + 27 -154.1955381861 0.434E-03 0.4152337143 0.0165472629 64.3380 + 29 -154.1953087072 0.410E-03 0.4134985180 0.0165211860 67.6984 + 32 -154.1952464567 0.391E-03 0.4127354452 0.0165248317 73.8671 + 35 -154.1950891436 0.339E-03 0.4117299949 0.0165014625 81.1079 + 44 -154.1951668127 0.274E-03 0.4127595088 0.0164894595 94.2510 + 56 -154.1950595943 0.222E-03 0.4120353696 0.0164707996 95.3451 + 60 -154.1950140005 0.217E-03 0.4118193032 0.0164621075 102.1482 + 73 -154.1950520116 0.187E-03 0.4122592545 0.0164620332 107.0791 + 78 -154.1949827219 0.180E-03 0.4117536018 0.0164519266 108.9610 + 84 -154.1948759642 0.169E-03 0.4109927192 0.0164378823 111.8741 + 87 -154.1948546444 0.164E-03 0.4108257331 0.0164350171 113.9991 + 89 -154.1948086672 0.155E-03 0.4103694171 0.0164335330 117.1002 + 90 -154.1947972667 0.154E-03 0.4103013527 0.0164319563 118.7361 + 95 -154.1947903278 0.151E-03 0.4103296500 0.0164297122 123.3950 + 107 -154.1948189882 0.138E-03 0.4106061758 0.0164308379 125.0279 + 112 -154.1948124454 0.136E-03 0.4106480703 0.0164279541 126.2750 + 115 -154.1948104411 0.142E-03 0.4105756243 0.0164294157 134.5213 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.006023 GB ] [ VIRT MEM : 10.499348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.247087 s ] [ CPU TIME: 33339.279556 s ] <<<<< .. + +* Number of generators 436233 + +.. >>>>> [ RES MEM : 4.006023 GB ] [ VIRT MEM : 10.499348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.248358 s ] [ CPU TIME: 33339.371434 s ] <<<<< .. + +* Number of selectors 436233 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* Number of tasks 544173 +* Number of fragmented tasks 16952 +* Number of threads for PT2 72 +* Memory (Gb) 4.848250224851072 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0382755496 0.126E-02 0.4319575134 0.0175597841 33.1147 + 4 -154.0388295062 0.102E-02 0.4314859773 0.0177652751 34.5675 + 5 -154.0381935141 0.998E-03 0.4289710848 0.0176065840 43.1487 + 7 -154.0386625263 0.737E-03 0.4303462728 0.0177405427 46.7517 + 9 -154.0391313440 0.720E-03 0.4344941808 0.0177885184 51.9397 + 12 -154.0388711659 0.480E-03 0.4325667789 0.0177517522 53.0757 + 13 -154.0385268595 0.564E-03 0.4307736570 0.0176858783 56.7197 + 14 -154.0385036333 0.522E-03 0.4307037734 0.0176799290 61.0088 + 16 -154.0383078776 0.503E-03 0.4304701729 0.0176176016 63.2719 + 17 -154.0383377429 0.473E-03 0.4310025040 0.0176131450 65.4178 + 18 -154.0385417114 0.491E-03 0.4325780047 0.0176350164 67.7717 + 19 -154.0385720237 0.465E-03 0.4328281916 0.0176407130 76.7827 + 25 -154.0388542265 0.426E-03 0.4344918211 0.0176814536 82.2676 + 27 -154.0389269672 0.398E-03 0.4348943931 0.0176946905 84.8707 + 28 -154.0389258961 0.383E-03 0.4346568154 0.0177023395 93.0417 + 34 -154.0387390193 0.341E-03 0.4334581658 0.0176736634 99.1510 + 38 -154.0387709428 0.344E-03 0.4335503836 0.0176819211 102.3728 + 41 -154.0385611638 0.336E-03 0.4321189076 0.0176542659 105.3517 + 42 -154.0385471848 0.328E-03 0.4320954325 0.0176525146 114.7253 + 50 -154.0384535682 0.292E-03 0.4311051755 0.0176508064 122.9027 + 56 -154.0384930529 0.271E-03 0.4313697929 0.0176552322 126.7207 + 61 -154.0385988777 0.265E-03 0.4322136032 0.0176679317 128.4087 + 63 -154.0385979365 0.260E-03 0.4321676804 0.0176690306 130.3267 + 67 -154.0385889840 0.253E-03 0.4320019430 0.0176724101 133.0807 + 69 -154.0386177917 0.247E-03 0.4322076266 0.0176775488 135.0430 + 71 -154.0387069413 0.248E-03 0.4327234095 0.0176937155 140.6538 + 78 -154.0386488271 0.224E-03 0.4325133176 0.0176786684 143.4197 + 80 -154.0386555012 0.219E-03 0.4324474514 0.0176820328 146.3615 + 82 -154.0386861921 0.220E-03 0.4326197000 0.0176899194 148.9947 + 84 -154.0387146731 0.216E-03 0.4328154938 0.0176945470 150.2107 + 87 -154.0387024875 0.212E-03 0.4327575041 0.0176924854 155.0177 + 95 -154.0388230230 0.200E-03 0.4336713785 0.0177091572 158.3453 + 97 -154.0387941874 0.197E-03 0.4334914423 0.0177034367 163.8615 + 103 -154.0387745562 0.195E-03 0.4334384630 0.0176990229 165.1047 + 105 -154.0388180881 0.194E-03 0.4337357135 0.0177051659 174.2947 + 113 -154.0387448432 0.184E-03 0.4334229079 0.0176863096 175.3125 + 114 -154.0387343046 0.182E-03 0.4333330323 0.0176850162 176.8447 + 118 -154.0386566523 0.182E-03 0.4328510649 0.0176723577 179.1967 + 122 -154.0386183547 0.181E-03 0.4326587938 0.0176644603 185.0077 + 126 -154.0385910320 0.178E-03 0.4325150215 0.0176578999 189.0958 + 137 -154.0384461372 0.172E-03 0.4314679909 0.0176375344 191.8671 + 138 -154.0384627823 0.172E-03 0.4315818948 0.0176398288 193.2657 + 141 -154.0384970793 0.173E-03 0.4316368204 0.0176516723 196.0928 + 145 -154.0384936985 0.168E-03 0.4316365390 0.0176511510 198.2787 + 149 -154.0385325020 0.166E-03 0.4318870711 0.0176568258 199.8068 + 150 -154.0385274191 0.165E-03 0.4318709683 0.0176551978 201.4046 + 153 -154.0385486807 0.159E-03 0.4319760638 0.0176588895 203.2599 + 155 -154.0385568510 0.157E-03 0.4320267679 0.0176601562 207.5138 + 159 -154.0385722496 0.155E-03 0.4321418468 0.0176628682 210.9186 + 163 -154.0386240171 0.155E-03 0.4322965199 0.0176769113 212.1437 + 167 -154.0386247746 0.153E-03 0.4323163478 0.0176764426 213.6270 + 169 -154.0386422969 0.151E-03 0.4323855328 0.0176807015 214.9070 + 170 -154.0386448474 0.151E-03 0.4324173033 0.0176806968 220.4266 +========== ================= =========== =============== =============== ================= + n_d = 622863 + Using pt2-matching weight in selection + # PT2 weight 1.137221 0.7818193 + # Total weight 1.137221 1.028419 + +.. >>>>> [ RES MEM : 3.415562 GB ] [ VIRT MEM : 9.858349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 705.935642 s ] [ CPU TIME: 49110.530808 s ] <<<<< .. + +* Number of generators 437404 + +.. >>>>> [ RES MEM : 3.415562 GB ] [ VIRT MEM : 9.858349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 705.936929 s ] [ CPU TIME: 49110.622771 s ] <<<<< .. + +* Number of selectors 437404 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 + Using pt2-matching weight in selection + # PT2 weight 1.598574 0.5893202 + # Total weight 1.598574 0.7752022 +* Correlation ratio 0.8592557013388687 + +Summary at N_det = 440431 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11651964 -153.95528331 +# Excit. (au) 0.00000000 0.16123633 +# Excit. (eV) 0.00000000 4.38746560 +# PT2 -0.07829894 0.00013494 -0.08336154 0.00015054 +# rPT2 -0.07703316 0.00013276 -0.08191325 0.00014793 +# +# E+PT2 -154.19481857 0.00013494 -154.03864485 0.00015054 +# E+rPT2 -154.19355279 0.00013276 -154.03719656 0.00014793 +# Excit. (au) 0.00000000 0.00019083 0.15617373 0.00020217 +# Excit. (eV) 0.00000000 0.00519280 4.24970523 0.00550127 +# ============ ============================= ============================= + + N_det = 440431 + N_states = 2 + N_sop = 51606 + + * State 1 + < S^2 > = 7.877745273339634E-013 + E = -154.116519635975 + Variance = 0.410616877247442 + PT norm = 0.128186032581649 + PT2 = -7.829893840586499E-002 + rPT2 = -7.703315586099022E-002 + E+PT2 = -154.194818574381 +/- 1.349384593577327E-004 + E+rPT2 = -154.193552791836 +/- 1.327570409379586E-004 + + * State 2 + < S^2 > = 6.431787901331553E-011 + E = -153.955283310551 + Variance = 0.432417303323152 + PT norm = 0.132968781256658 + PT2 = -8.336153686678389E-002 + rPT2 = -8.191325346920414E-002 + E+PT2 = -154.038644847418 +/- 1.505438661233758E-004 + E+rPT2 = -154.037196564021 +/- 1.479283891287232E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.161236325423829 4.38746560409482 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.156173726962910 4.24970522933908 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156356227815621 4.25467133242958 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.861188611715 + Vee = 148.842181478373 + Vecp = 0.000000000000000E+000 + T = 154.063915717326 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.867099724115 + Vee = 148.065591925147 + Vecp = 0.000000000000000E+000 + T = 154.007652708376 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1035 -154.21122840 + -0.1450 -154.21024976 + -0.1490 -154.21042369 + -0.1738 -154.21029147 + -0.2430 -154.20791290 + -0.3055 -154.20720513 + -0.3531 -154.20626336 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0943 -154.07931490 0.13191350 3.58955066 + -0.1148 -154.08289246 0.12735730 3.46556990 + -0.1880 -154.06035160 0.15007210 4.08367132 + -0.3636 -154.04674829 0.16354318 4.45023843 + -0.4039 -154.04711203 0.16080087 4.37561625 + -0.2800 -154.04277821 0.16442692 4.47428619 + -0.1848 -153.96978762 0.23647573 6.43483501 + =========== =================== =================== =================== + +* Number of unique beta determinants 131628 +* Number of unique alpha determinants 131628 + +.. >>>>> [ RES MEM : 3.344963 GB ] [ VIRT MEM : 9.760532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 719.690642 s ] [ CPU TIME: 50076.483922 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1062224 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.797699142247438 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1162936583 0.000080 0.286E-02 -153.9550621316 0.000119 0.268E-02 + 2 -154.1262087412 0.000002 0.216E-03 -153.9647918390 0.000004 0.438E-03 + 3 -154.1264297945 0.000000 0.383E-04 -153.9651688961 0.000001 0.984E-04 + 4 -154.1264844988 0.000000 0.764E-05 -153.9653804726 0.000001 0.441E-04 + 5 -154.1264975326 0.000000 0.687E-06 -153.9654733887 0.000000 0.750E-05 + 6 -154.1264991630 0.000000 0.117E-06 -153.9654867926 0.000000 0.165E-05 + 7 -154.1264994010 0.000000 0.126E-07 -153.9654894669 0.000000 0.160E-06 + 8 -154.1264994292 0.000000 0.165E-08 -153.9654898027 0.000000 0.196E-07 + 9 -154.1264994327 0.000000 0.170E-09 -153.9654898415 0.000000 0.252E-08 + 10 -154.1264994331 0.000000 0.187E-10 -153.9654898463 0.000000 0.282E-09 + 11 -154.1264994331 0.000000 0.239E-11 -153.9654898468 0.000000 0.399E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.264481 GB ] [ VIRT MEM : 10.818142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.588392 s ] [ CPU TIME: 59815.541526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.219986 GB ] [ VIRT MEM : 9.630142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.719439 s ] [ CPU TIME: 59820.986272 s ] <<<<< .. + +* Energy of state 1 -154.1264994331110 +* S^2 of state 1 0.3387320005776075E-12 +* Energy of state 2 -153.9654898467777 +* S^2 of state 2 0.5639812565046300E-10 +* Saved determinants 1062224 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.598574 0.5893202 + # Total weight 1.598574 0.8046566 + +.. >>>>> [ RES MEM : 3.038361 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 882.772222 s ] [ CPU TIME: 60078.600013 s ] <<<<< .. + +* Number of generators 1053039 + +.. >>>>> [ RES MEM : 3.038361 GB ] [ VIRT MEM : 9.453106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 882.774932 s ] [ CPU TIME: 60078.795382 s ] <<<<< .. + +* Number of selectors 1053039 +* Number of comb teeth 100 +* pt2_n_tasks_max 106 +* PT2 Energy denominator -154.1264994331110 +* PT2 Energy denominator -153.9654898467777 + +.. >>>>> [ RES MEM : 3.388298 GB ] [ VIRT MEM : 9.804958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.618525 s ] [ CPU TIME: 60132.098606 s ] <<<<< .. + +* Number of generators 1036289 + +.. >>>>> [ RES MEM : 3.388298 GB ] [ VIRT MEM : 9.804958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.621165 s ] [ CPU TIME: 60132.288844 s ] <<<<< .. + +* Number of selectors 1036289 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1195136 +* Number of fragmented tasks 10819 +* Number of threads for PT2 72 +* Memory (Gb) 9.445962023101748 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1974225395 0.937E-03 0.3850408894 0.0141053552 72.8631 + 4 -154.1977561637 0.727E-03 0.3876831437 0.0141642348 78.6121 + 5 -154.1975924352 0.632E-03 0.3870785772 0.0141324884 90.6346 + 7 -154.1978395507 0.501E-03 0.3906508143 0.0141278981 95.3271 + 8 -154.1980544360 0.485E-03 0.3925025638 0.0141491619 105.7991 + 9 -154.1975147242 0.608E-03 0.3889910129 0.0140598916 110.3623 + 10 -154.1971724962 0.646E-03 0.3864872034 0.0140090189 118.2420 + 12 -154.1973467208 0.602E-03 0.3884498923 0.0140239426 123.2741 + 13 -154.1970880864 0.612E-03 0.3868800775 0.0139764582 129.9331 + 17 -154.1970118651 0.512E-03 0.3860169066 0.0139839856 133.2941 + 19 -154.1967434781 0.500E-03 0.3843104168 0.0139425648 148.9326 + 20 -154.1968654190 0.493E-03 0.3845762793 0.0139765013 153.2956 + 22 -154.1967473072 0.459E-03 0.3836632739 0.0139587347 160.2601 + 24 -154.1966675244 0.456E-03 0.3830486149 0.0139477309 167.1551 + 27 -154.1966736974 0.413E-03 0.3829889533 0.0139497000 168.2991 + 28 -154.1965365885 0.408E-03 0.3821642792 0.0139264174 172.8452 + 29 -154.1965277911 0.394E-03 0.3821733991 0.0139241738 176.4750 + 30 -154.1965331539 0.380E-03 0.3823864733 0.0139207707 181.8971 + 31 -154.1965403157 0.368E-03 0.3825619901 0.0139176740 187.3434 + 32 -154.1965258291 0.356E-03 0.3823123942 0.0139185992 192.7812 + 33 -154.1965491715 0.334E-03 0.3823641620 0.0139277554 194.4131 + 34 -154.1965327918 0.325E-03 0.3821644814 0.0139273762 197.6401 + 35 -154.1965268092 0.315E-03 0.3820467011 0.0139303529 204.4291 + 38 -154.1966287935 0.310E-03 0.3826186154 0.0139493708 209.5071 + 41 -154.1965927575 0.293E-03 0.3822559441 0.0139462797 227.8212 + 43 -154.1965568898 0.288E-03 0.3819856632 0.0139410504 228.8901 + 47 -154.1965321427 0.279E-03 0.3818118524 0.0139377690 231.0181 + 48 -154.1965210542 0.271E-03 0.3817702072 0.0139359013 234.4181 + 49 -154.1965768544 0.271E-03 0.3820857657 0.0139471200 235.9079 + 50 -154.1965653121 0.266E-03 0.3819566431 0.0139459626 246.8081 + 56 -154.1966892862 0.239E-03 0.3821223285 0.0139850353 248.3352 + 58 -154.1967032600 0.231E-03 0.3821471923 0.0139904016 251.1532 + 61 -154.1968129948 0.234E-03 0.3828047471 0.0140094480 256.9841 + 62 -154.1968315156 0.231E-03 0.3829401102 0.0140116497 260.2902 + 68 -154.1966980746 0.209E-03 0.3820523906 0.0139899125 262.3461 + 69 -154.1967147799 0.207E-03 0.3821915076 0.0139915749 269.6931 + 71 -154.1967491074 0.214E-03 0.3824155322 0.0139968656 280.2057 + 76 -154.1966550629 0.202E-03 0.3815804566 0.0139893251 281.2681 + 78 -154.1966660274 0.198E-03 0.3817092717 0.0139878431 283.5591 + 81 -154.1966517749 0.192E-03 0.3815559839 0.0139869901 286.6581 + 84 -154.1967025578 0.188E-03 0.3818368856 0.0139959261 290.6251 + 85 -154.1967315750 0.186E-03 0.3820577477 0.0139999463 295.5641 + 87 -154.1967172399 0.182E-03 0.3819174401 0.0139983284 297.9201 + 91 -154.1966781375 0.175E-03 0.3815818849 0.0139955366 299.0423 + 93 -154.1967000490 0.172E-03 0.3818189736 0.0139960852 307.8651 + 100 -154.1966884498 0.169E-03 0.3815493343 0.0139993214 309.0471 + 101 -154.1967318465 0.173E-03 0.3818407218 0.0140065550 316.8269 + 105 -154.1966786410 0.165E-03 0.3815610025 0.0139951502 323.6801 + 111 -154.1966430580 0.161E-03 0.3812438046 0.0139918717 327.5594 + 112 -154.1966381039 0.160E-03 0.3811614776 0.0139923677 335.3641 + 113 -154.1966267202 0.159E-03 0.3810793463 0.0139907535 336.8951 + 114 -154.1966262599 0.157E-03 0.3810586107 0.0139913849 341.9377 + 115 -154.1966440741 0.157E-03 0.3812313973 0.0139931138 351.3271 + 120 -154.1966029512 0.154E-03 0.3809873163 0.0139860226 355.8738 + 132 -154.1965821182 0.146E-03 0.3807430576 0.0139862069 359.4421 + 137 -154.1966282574 0.141E-03 0.3811172279 0.0139915066 367.1561 + 145 -154.1965856875 0.135E-03 0.3807702626 0.0139865967 385.9011 + 146 -154.1965812658 0.134E-03 0.3807306655 0.0139860609 390.0816 + 162 -154.1966568944 0.127E-03 0.3814320784 0.0139937025 394.6036 + 169 -154.1966595182 0.124E-03 0.3813475362 0.0139967050 405.4822 + 172 -154.1966043761 0.124E-03 0.3809496956 0.0139894344 407.4905 + 181 -154.1966178634 0.119E-03 0.3810425400 0.0139911424 412.7218 + 182 -154.1966296404 0.119E-03 0.3811030068 0.0139933576 421.8308 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.956585 GB ] [ VIRT MEM : 10.790260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1309.847315 s ] [ CPU TIME: 90218.266202 s ] <<<<< .. + +* Number of generators 1045322 + +.. >>>>> [ RES MEM : 3.956585 GB ] [ VIRT MEM : 10.790260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1309.849916 s ] [ CPU TIME: 90218.448552 s ] <<<<< .. + +* Number of selectors 1045322 +* Number of comb teeth 100 +* pt2_n_tasks_max 105 +* Number of tasks 1287960 +* Number of fragmented tasks 19972 +* Number of threads for PT2 72 +* Memory (Gb) 9.446446973606944 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0439570839 0.890E-03 0.4266738747 0.0158262681 95.5479 + 5 -154.0429935555 0.760E-03 0.4207499637 0.0156519769 99.5905 + 6 -154.0417893509 0.144E-02 0.4148185606 0.0154236241 119.5838 + 7 -154.0416789125 0.121E-02 0.4125986413 0.0154484629 126.9405 + 9 -154.0421585900 0.961E-03 0.4142433985 0.0155789668 131.4956 + 10 -154.0423001593 0.869E-03 0.4147772768 0.0156111056 134.3097 + 11 -154.0423774503 0.816E-03 0.4139513439 0.0156605494 149.3845 + 13 -154.0418123655 0.792E-03 0.4101904387 0.0155658312 151.8700 + 14 -154.0418201876 0.732E-03 0.4094210354 0.0156003383 156.8855 + 15 -154.0420851367 0.707E-03 0.4105457492 0.0156614702 162.4209 + 18 -154.0424893799 0.668E-03 0.4123323244 0.0157494155 167.3426 + 19 -154.0424579710 0.626E-03 0.4124500107 0.0157329697 177.4575 + 20 -154.0424101174 0.595E-03 0.4120602268 0.0157224165 182.6735 + 22 -154.0422164643 0.568E-03 0.4111085464 0.0156802678 202.1085 + 27 -154.0419487288 0.484E-03 0.4093990452 0.0156360360 213.4606 + 29 -154.0420141571 0.452E-03 0.4095361382 0.0156585557 217.2165 + 30 -154.0420958820 0.444E-03 0.4102091626 0.0156670974 234.1470 + 34 -154.0419710270 0.418E-03 0.4098163327 0.0156346052 241.9705 + 35 -154.0420201725 0.408E-03 0.4099252852 0.0156509351 245.2495 + 38 -154.0416812128 0.435E-03 0.4080689659 0.0155835220 250.1165 + 39 -154.0416005831 0.432E-03 0.4075273778 0.0155704617 254.1445 + 40 -154.0416178978 0.421E-03 0.4076456905 0.0155714636 258.0605 + 41 -154.0415804352 0.413E-03 0.4073744274 0.0155638002 269.8388 + 43 -154.0415518541 0.396E-03 0.4071157572 0.0155611677 279.7955 + 45 -154.0415306356 0.377E-03 0.4071162875 0.0155474911 282.4675 + 48 -154.0415930867 0.368E-03 0.4077491641 0.0155501131 284.3135 + 49 -154.0415252564 0.366E-03 0.4072702996 0.0155405553 285.8815 + 50 -154.0415831013 0.366E-03 0.4077566730 0.0155467274 294.4895 + 54 -154.0415784580 0.337E-03 0.4075753495 0.0155459812 298.4848 + 55 -154.0415999263 0.332E-03 0.4076488485 0.0155510823 302.2042 + 58 -154.0415829127 0.317E-03 0.4075989866 0.0155459352 307.3495 + 62 -154.0416588599 0.315E-03 0.4078198834 0.0155688519 310.7195 + 63 -154.0416315741 0.312E-03 0.4075460462 0.0155672189 328.6495 + 70 -154.0416722327 0.301E-03 0.4078416770 0.0155706715 333.0415 + 71 -154.0416215062 0.301E-03 0.4075021411 0.0155625973 334.8795 + 74 -154.0415782859 0.293E-03 0.4071699486 0.0155572723 346.4185 + 77 -154.0415497424 0.288E-03 0.4071232170 0.0155479919 349.1280 + 80 -154.0415084726 0.280E-03 0.4069959636 0.0155368118 355.2245 + 82 -154.0414787096 0.277E-03 0.4069248574 0.0155287505 363.8983 + 86 -154.0415455213 0.260E-03 0.4073881299 0.0155379278 381.0015 + 96 -154.0414442733 0.264E-03 0.4065376803 0.0155278339 384.4545 + 100 -154.0414840219 0.256E-03 0.4068111051 0.0155340467 390.7375 + 101 -154.0414660014 0.254E-03 0.4067172898 0.0155307620 396.7538 + 104 -154.0414885901 0.247E-03 0.4066852660 0.0155404266 404.7531 + 110 -154.0415761050 0.234E-03 0.4070771094 0.0155597156 406.2945 + 111 -154.0415756553 0.231E-03 0.4070368130 0.0155606597 409.9921 + 112 -154.0416038537 0.231E-03 0.4072746796 0.0155634058 412.4927 + 113 -154.0416246910 0.230E-03 0.4074164197 0.0155667226 417.6095 + 114 -154.0416558406 0.230E-03 0.4076377894 0.0155718529 419.7120 + 120 -154.0416283419 0.213E-03 0.4074035999 0.0155694573 441.1355 + 123 -154.0416070546 0.210E-03 0.4073016095 0.0155653703 452.4313 + 129 -154.0416323363 0.202E-03 0.4073182571 0.0155733872 460.3095 + 137 -154.0417366283 0.196E-03 0.4078861236 0.0155928544 468.8347 + 139 -154.0417078813 0.191E-03 0.4077047506 0.0155884203 474.7215 + 142 -154.0417300438 0.188E-03 0.4078646720 0.0155914798 476.8165 + 145 -154.0416994067 0.186E-03 0.4076581025 0.0155861651 481.5195 + 152 -154.0416510102 0.182E-03 0.4072489232 0.0155823674 483.9197 + 153 -154.0416447967 0.181E-03 0.4072061343 0.0155813764 485.9316 + 154 -154.0416066091 0.184E-03 0.4069592950 0.0155750751 494.0525 + 157 -154.0415705618 0.183E-03 0.4067853329 0.0155667700 506.7915 + 162 -154.0416313300 0.181E-03 0.4073394391 0.0155716399 515.0155 + 167 -154.0416417562 0.178E-03 0.4073438804 0.0155753499 517.2775 + 169 -154.0416613100 0.177E-03 0.4074309786 0.0155795283 530.6790 + 174 -154.0416701542 0.173E-03 0.4075183402 0.0155806395 532.4045 + 182 -154.0416864619 0.169E-03 0.4075812430 0.0155845867 540.6485 + 188 -154.0416840504 0.165E-03 0.4075274643 0.0155861815 543.0247 + 191 -154.0416860344 0.164E-03 0.4075202660 0.0155869102 549.3215 + 193 -154.0416732844 0.163E-03 0.4073969476 0.0155858049 557.4665 + 199 -154.0416538073 0.157E-03 0.4073247495 0.0155800654 561.1488 + 205 -154.0416237720 0.156E-03 0.4071671903 0.0155739973 565.7503 + 207 -154.0416080708 0.155E-03 0.4070822226 0.0155710165 572.9153 + 217 -154.0416149654 0.147E-03 0.4071843264 0.0155695524 577.3905 + 218 -154.0416193661 0.147E-03 0.4072422393 0.0155693650 582.3115 + 222 -154.0416283489 0.145E-03 0.4072950277 0.0155710014 585.7986 + 224 -154.0416265646 0.142E-03 0.4072756359 0.0155710467 587.4125 + 227 -154.0416414201 0.140E-03 0.4073254334 0.0155747085 588.6687 + 228 -154.0416458159 0.140E-03 0.4073363235 0.0155759831 591.1541 + 231 -154.0416605186 0.138E-03 0.4074159526 0.0155784980 594.6616 + 232 -154.0416660078 0.138E-03 0.4074716301 0.0155787892 600.5622 + 241 -154.0416497424 0.137E-03 0.4073749616 0.0155761281 604.1568 + 245 -154.0416480447 0.136E-03 0.4073552803 0.0155759574 610.7551 + 247 -154.0416477056 0.135E-03 0.4073295129 0.0155767273 613.6416 + 250 -154.0416395782 0.135E-03 0.4072271053 0.0155773863 615.0170 + 255 -154.0416552900 0.133E-03 0.4073108229 0.0155811191 620.9147 +========== ================= =========== =============== =============== ================= + n_d = 1502211 + Using pt2-matching weight in selection + # PT2 weight 1.598574 0.5893202 + # Total weight 1.598574 0.8046566 + +.. >>>>> [ RES MEM : 3.942078 GB ] [ VIRT MEM : 10.473656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.758946 s ] [ CPU TIME: 134407.266340 s ] <<<<< .. + +* Number of generators 1053039 + +.. >>>>> [ RES MEM : 3.942078 GB ] [ VIRT MEM : 10.473656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.761599 s ] [ CPU TIME: 134407.454804 s ] <<<<< .. + +* Number of selectors 1053039 +* Number of comb teeth 100 +* pt2_n_tasks_max 106 + Using pt2-matching weight in selection + # PT2 weight 0.9055170 1.104342 + # Total weight 0.9055170 1.507866 +* Correlation ratio 0.8741804382035332 + +Summary at N_det = 1062224 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12649943 -153.96548985 +# Excit. (au) 0.00000000 0.16100959 +# Excit. (eV) 0.00000000 4.38129572 +# PT2 -0.07009220 0.00010958 -0.07616267 0.00013288 +# rPT2 -0.06912511 0.00010807 -0.07499422 0.00013084 +# +# E+PT2 -154.19659164 0.00010958 -154.04165251 0.00013288 +# E+rPT2 -154.19562454 0.00010807 -154.04048407 0.00013084 +# Excit. (au) 0.00000000 0.00015497 0.15493912 0.00017224 +# Excit. (eV) 0.00000000 0.00421695 4.21610993 0.00468683 +# ============ ============================= ============================= + + N_det = 1062224 + N_states = 2 + N_sop = 92490 + + * State 1 + < S^2 > = 3.387320005776075E-013 + E = -154.126499433111 + Variance = 0.380678652022212 + PT norm = 0.118281237567600 + PT2 = -7.009220278282721E-002 + rPT2 = -6.912511128936760E-002 + E+PT2 = -154.196591635894 +/- 1.095802433204168E-004 + E+rPT2 = -154.195624544400 +/- 1.080683187844629E-004 + + * State 2 + < S^2 > = 5.639812565046300E-011 + E = -153.965489846778 + Variance = 0.407302024179265 + PT norm = 0.124821828197705 + PT2 = -7.616266612814944E-002 + rPT2 = -7.499421953108433E-002 + E+PT2 = -154.041652512906 +/- 1.328835040800092E-004 + E+rPT2 = -154.040484066309 +/- 1.308448769409969E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.161009586333250 4.38129571676700 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.154939122987928 4.21610993088091 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155140478091539 4.22158908447102 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.886297405239 + Vee = 148.837816222415 + Vecp = 0.000000000000000E+000 + T = 154.083409969673 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.057792110931 + Vee = 148.188645976659 + Vecp = 0.000000000000000E+000 + T = 154.065084507454 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0770 -154.21373397 + -0.1035 -154.21177948 + -0.1450 -154.21074522 + -0.1490 -154.21083411 + -0.1738 -154.21067660 + -0.2430 -154.20873823 + -0.3055 -154.20796898 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0819 -154.07611674 0.13761723 3.74475701 + -0.0943 -154.07819033 0.13358915 3.63514741 + -0.1148 -154.08146436 0.12928086 3.51791285 + -0.1880 -154.06304276 0.14779134 4.02160886 + -0.3636 -154.04982832 0.16084828 4.37690624 + -0.4039 -154.04987696 0.15886127 4.32283694 + -0.2800 -154.05139921 0.15656977 4.26048211 + =========== =================== =================== =================== + +* Number of unique beta determinants 282452 +* Number of unique alpha determinants 282452 + +.. >>>>> [ RES MEM : 3.741489 GB ] [ VIRT MEM : 10.574898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1986.060952 s ] [ CPU TIME: 137847.992277 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2561426 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.231503356248140 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1262991068 0.000078 0.140E-02 -153.9651971217 0.000132 0.173E-02 + 2 -154.1317016243 0.000001 0.207E-03 -153.9716768705 0.000002 0.260E-03 + 3 -154.1318679556 0.000000 0.274E-04 -153.9719048824 0.000001 0.451E-04 + 4 -154.1319191683 0.000000 0.490E-05 -153.9720098514 0.000001 0.196E-04 + 5 -154.1319291205 0.000000 0.393E-06 -153.9720486762 0.000001 0.412E-05 + 6 -154.1319300265 0.000000 0.729E-07 -153.9720557446 0.000000 0.103E-05 + 7 -154.1319301839 0.000000 0.106E-07 -153.9720578016 0.000000 0.166E-06 + 8 -154.1319302107 0.000000 0.163E-08 -153.9720581716 0.000000 0.250E-07 + 9 -154.1319302145 0.000000 0.234E-09 -153.9720582262 0.000000 0.379E-08 + 10 -154.1319302150 0.000000 0.298E-10 -153.9720582342 0.000000 0.541E-09 + 11 -154.1319302150 0.000000 0.321E-11 -153.9720582354 0.000000 0.950E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.417995 GB ] [ VIRT MEM : 13.595028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2514.697353 s ] [ CPU TIME: 173559.267491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.898941 GB ] [ VIRT MEM : 10.731247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2514.994155 s ] [ CPU TIME: 173566.128959 s ] <<<<< .. + +* Energy of state 1 -154.1319302150403 +* S^2 of state 1 0.7273722243678708E-12 +* Energy of state 2 -153.9720582354058 +* S^2 of state 2 0.1675404181782740E-09 +* Saved determinants 2561426 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9055170 1.104342 + # Total weight 0.9055170 1.538330 + +.. >>>>> [ RES MEM : 3.293495 GB ] [ VIRT MEM : 10.133533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2558.549427 s ] [ CPU TIME: 174114.141567 s ] <<<<< .. + +* Number of generators 2533522 + +.. >>>>> [ RES MEM : 3.293495 GB ] [ VIRT MEM : 10.133533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2558.555472 s ] [ CPU TIME: 174114.570401 s ] <<<<< .. + +* Number of selectors 2533522 +* Number of comb teeth 100 +* pt2_n_tasks_max 254 +* PT2 Energy denominator -154.1319302150403 +* PT2 Energy denominator -153.9720582354058 + +.. >>>>> [ RES MEM : 4.198647 GB ] [ VIRT MEM : 11.033401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2561.025201 s ] [ CPU TIME: 174240.322192 s ] <<<<< .. + +* Number of generators 2500490 + +.. >>>>> [ RES MEM : 4.198647 GB ] [ VIRT MEM : 11.033401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2561.031093 s ] [ CPU TIME: 174240.740153 s ] <<<<< .. + +* Number of selectors 2500490 +* Number of comb teeth 100 +* pt2_n_tasks_max 251 +* Number of tasks 2812314 +* Number of fragmented tasks 11316 +* Number of threads for PT2 72 +* Memory (Gb) 9.839923382923008 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1969681922 0.353E-02 0.3527217373 0.0129534097 240.5534 + 4 -154.1976871411 0.239E-02 0.3582201529 0.0130333897 251.3406 + 5 -154.1978980882 0.182E-02 0.3611762301 0.0130297935 321.8024 + 7 -154.1978883323 0.129E-02 0.3606612671 0.0130241669 358.7584 + 9 -154.1980138384 0.104E-02 0.3622101217 0.0130161692 364.0214 + 10 -154.1981504395 0.937E-03 0.3629444337 0.0130410305 379.6745 + 11 -154.1981329226 0.790E-03 0.3629769066 0.0130297982 423.7854 + 13 -154.1978635100 0.688E-03 0.3612963157 0.0129854766 439.6242 + 18 -154.1977494590 0.661E-03 0.3615689833 0.0129369508 469.1224 + 19 -154.1978665495 0.636E-03 0.3624831680 0.0129495742 539.4811 + 23 -154.1979896103 0.531E-03 0.3637522856 0.0129474219 570.2624 + 26 -154.1977528936 0.502E-03 0.3623392769 0.0129082011 601.1894 + 28 -154.1977211982 0.438E-03 0.3623135813 0.0128969947 615.1449 + 30 -154.1977363228 0.420E-03 0.3629871233 0.0128820528 647.7704 + 32 -154.1975672835 0.414E-03 0.3619916793 0.0128528854 655.6956 + 34 -154.1976990099 0.392E-03 0.3626404471 0.0128806590 712.1184 + 40 -154.1979289458 0.364E-03 0.3639893694 0.0129201171 759.3911 + 43 -154.1979487907 0.353E-03 0.3640885874 0.0129223263 778.1045 + 47 -154.1977706876 0.324E-03 0.3632544320 0.0128833969 819.1354 + 58 -154.1973970241 0.290E-03 0.3611751903 0.0128134475 888.5615 + 63 -154.1974190112 0.268E-03 0.3613010110 0.0128159816 895.8233 + 68 -154.1974139983 0.256E-03 0.3610781777 0.0128211622 913.3595 + 74 -154.1973298480 0.232E-03 0.3606688827 0.0128035552 944.5715 + 80 -154.1973293952 0.218E-03 0.3607787370 0.0128019761 960.0255 + 91 -154.1974752131 0.217E-03 0.3623985908 0.0128038962 967.9527 + 92 -154.1974898371 0.216E-03 0.3624833916 0.0128065661 1031.4825 + 104 -154.1975012293 0.190E-03 0.3625715253 0.0128061407 1070.4474 + 110 -154.1975563167 0.181E-03 0.3629360385 0.0128135874 1104.5207 + 138 -154.1975617829 0.152E-03 0.3630148216 0.0128123938 1107.7571 + 139 -154.1975772205 0.151E-03 0.3631708595 0.0128135210 1133.6264 + 145 -154.1975908120 0.143E-03 0.3633434360 0.0128130895 1138.5125 + 146 -154.1975957520 0.142E-03 0.3633767208 0.0128140895 1140.5144 + 153 -154.1976611096 0.136E-03 0.3638572213 0.0128237429 1166.8574 + 156 -154.1976662223 0.134E-03 0.3639102003 0.0128239388 1168.8331 + 159 -154.1976860749 0.131E-03 0.3641069109 0.0128255040 1175.1864 + 160 -154.1976785246 0.130E-03 0.3640714778 0.0128239976 1185.0345 + 168 -154.1976805525 0.125E-03 0.3641650309 0.0128223517 1190.0814 + 169 -154.1976926435 0.125E-03 0.3642537840 0.0128242672 1202.4816 + 171 -154.1977571691 0.123E-03 0.3646811182 0.0128343108 1216.3228 + 174 -154.1977289910 0.122E-03 0.3645121644 0.0128297218 1220.5372 + 176 -154.1977536274 0.122E-03 0.3646620756 0.0128339070 1227.3924 + 179 -154.1977209745 0.119E-03 0.3644401705 0.0128290472 1234.0114 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.440563 GB ] [ VIRT MEM : 12.453045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3805.289111 s ] [ CPU TIME: 261261.522726 s ] <<<<< .. + +* Number of generators 2500166 + +.. >>>>> [ RES MEM : 5.440563 GB ] [ VIRT MEM : 12.453045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3805.295029 s ] [ CPU TIME: 261261.942519 s ] <<<<< .. + +* Number of selectors 2500166 +* Number of comb teeth 100 +* pt2_n_tasks_max 251 +* Number of tasks 2970958 +* Number of fragmented tasks 22182 +* Number of threads for PT2 72 +* Memory (Gb) 9.839907366111875 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0442413172 0.209E-02 0.3943729656 0.0144090915 201.0976 + 4 -154.0431463314 0.185E-02 0.3883602698 0.0141973185 264.2458 + 5 -154.0431457164 0.143E-02 0.3886099820 0.0141765362 302.3003 + 6 -154.0423896775 0.134E-02 0.3823701838 0.0141017159 314.7337 + 7 -154.0425073679 0.113E-02 0.3832962994 0.0141196763 319.5107 + 8 -154.0432697794 0.122E-02 0.3881417758 0.0142467968 347.2060 + 9 -154.0438039502 0.123E-02 0.3916891361 0.0143318005 374.4005 + 10 -154.0442122973 0.117E-02 0.3937803118 0.0144109331 420.6696 + 11 -154.0442696870 0.106E-02 0.3934319347 0.0144545773 449.2467 + 14 -154.0440988484 0.844E-03 0.3933365470 0.0143922108 479.1076 + 19 -154.0442119686 0.723E-03 0.3947836986 0.0143879582 505.0166 + 20 -154.0440534390 0.704E-03 0.3937262965 0.0143631567 506.4316 + 21 -154.0439040773 0.686E-03 0.3925865680 0.0143428049 536.2257 + 22 -154.0438179347 0.657E-03 0.3924646612 0.0143146957 551.1736 + 23 -154.0438377226 0.628E-03 0.3924654658 0.0143189845 573.9850 + 24 -154.0438815252 0.603E-03 0.3924556319 0.0143351045 587.8567 + 28 -154.0437610006 0.551E-03 0.3913384247 0.0143262454 611.6566 + 29 -154.0436443060 0.545E-03 0.3906862456 0.0143059526 629.0527 + 30 -154.0435081732 0.532E-03 0.3899292305 0.0142798264 666.1741 + 31 -154.0434746183 0.516E-03 0.3897115738 0.0142740164 670.7106 + 33 -154.0434668886 0.499E-03 0.3900806084 0.0142616280 708.7027 + 35 -154.0435588701 0.457E-03 0.3908690363 0.0142691537 720.2166 + 38 -154.0435094524 0.429E-03 0.3905584465 0.0142592589 732.0827 + 39 -154.0435986999 0.417E-03 0.3909542426 0.0142795345 787.9578 + 48 -154.0439488624 0.351E-03 0.3933130075 0.0143291003 820.0107 + 49 -154.0438925027 0.348E-03 0.3930082825 0.0143180584 852.7146 + 53 -154.0440537347 0.343E-03 0.3939517303 0.0143460237 856.5310 + 55 -154.0438957385 0.348E-03 0.3930655494 0.0143158084 861.2037 + 58 -154.0440418657 0.341E-03 0.3937099513 0.0143484365 896.7348 + 62 -154.0439755330 0.316E-03 0.3934505927 0.0143334436 897.8831 + 63 -154.0440339069 0.316E-03 0.3937477757 0.0143461434 937.3162 + 69 -154.0441535170 0.294E-03 0.3943054211 0.0143694286 940.3311 + 70 -154.0441222269 0.291E-03 0.3940556717 0.0143664937 950.0609 + 75 -154.0440977788 0.280E-03 0.3939293271 0.0143618871 951.3108 + 76 -154.0440602595 0.279E-03 0.3937260596 0.0143543602 969.0506 + 77 -154.0440587278 0.274E-03 0.3937489241 0.0143506998 1000.6631 + 80 -154.0439971930 0.267E-03 0.3934767676 0.0143391078 1014.0661 + 81 -154.0439782233 0.265E-03 0.3933105271 0.0143370265 1018.9309 + 85 -154.0439602487 0.254E-03 0.3932099098 0.0143347903 1024.6446 + 89 -154.0440810835 0.253E-03 0.3939163377 0.0143545663 1082.3709 + 92 -154.0440043314 0.250E-03 0.3934662922 0.0143409398 1087.1548 + 104 -154.0439545652 0.226E-03 0.3931963799 0.0143304643 1097.5943 + 105 -154.0439531655 0.224E-03 0.3931842970 0.0143302522 1155.3966 + 115 -154.0440449543 0.221E-03 0.3937834263 0.0143464193 1171.2331 + 118 -154.0440357955 0.220E-03 0.3938023653 0.0143418772 1173.8800 + 120 -154.0439486524 0.212E-03 0.3931984318 0.0143289487 1242.3388 + 142 -154.0438462000 0.189E-03 0.3925770860 0.0143115936 1251.6007 + 146 -154.0438654128 0.191E-03 0.3927208707 0.0143140997 1273.0630 + 150 -154.0438838880 0.189E-03 0.3926636106 0.0143219617 1286.8246 + 151 -154.0438593915 0.190E-03 0.3924814715 0.0143186972 1314.4600 + 159 -154.0438089731 0.188E-03 0.3921063491 0.0143124356 1323.2476 + 163 -154.0438798190 0.182E-03 0.3926027622 0.0143222104 1336.1191 + 168 -154.0439077787 0.178E-03 0.3927328601 0.0143278487 1338.5026 + 169 -154.0439225996 0.178E-03 0.3927753781 0.0143316851 1361.1903 + 172 -154.0439244997 0.177E-03 0.3927834002 0.0143316325 1369.7509 + 173 -154.0439231442 0.176E-03 0.3927541472 0.0143320914 1373.6877 + 176 -154.0439202043 0.174E-03 0.3926903302 0.0143333115 1381.8048 + 181 -154.0439167701 0.171E-03 0.3926965432 0.0143327520 1406.6024 + 189 -154.0438744353 0.169E-03 0.3922695856 0.0143314614 1416.2027 + 190 -154.0438854373 0.168E-03 0.3923203170 0.0143337409 1436.2067 + 197 -154.0438381760 0.163E-03 0.3920341512 0.0143249703 1443.1380 + 200 -154.0438495565 0.162E-03 0.3920834070 0.0143273321 1444.8817 + 202 -154.0438561830 0.161E-03 0.3921280953 0.0143280158 1457.8155 + 205 -154.0438361343 0.159E-03 0.3919896026 0.0143244604 1480.9450 + 215 -154.0437767085 0.151E-03 0.3917221080 0.0143106543 1486.4456 + 216 -154.0437712555 0.151E-03 0.3917053674 0.0143095501 1497.4880 + 220 -154.0437681547 0.151E-03 0.3916731484 0.0143092363 1499.5486 + 224 -154.0437599183 0.149E-03 0.3915478083 0.0143101762 1522.2107 + 228 -154.0437435434 0.145E-03 0.3914989434 0.0143057712 1543.4108 + 236 -154.0437312982 0.142E-03 0.3913328428 0.0143057389 1551.2056 + 237 -154.0437405638 0.142E-03 0.3913719529 0.0143078875 1561.1796 + 239 -154.0437252267 0.141E-03 0.3912913427 0.0143049638 1564.3811 + 241 -154.0437079410 0.142E-03 0.3911775052 0.0143022036 1569.8229 + 248 -154.0437109658 0.138E-03 0.3912115803 0.0143023506 1576.1686 + 251 -154.0437449543 0.138E-03 0.3913770738 0.0143093843 1579.6246 + 252 -154.0437596075 0.138E-03 0.3914455277 0.0143125162 1585.7166 + 253 -154.0437544560 0.138E-03 0.3913914378 0.0143122881 1594.7969 + 259 -154.0437383030 0.137E-03 0.3913195571 0.0143087378 1597.3728 + 260 -154.0437469746 0.136E-03 0.3913787912 0.0143100263 1601.1929 +========== ================= =========== =============== =============== ================= + n_d = 3622403 + Using pt2-matching weight in selection + # PT2 weight 0.9055170 1.104342 + # Total weight 0.9055170 1.538330 + +.. >>>>> [ RES MEM : 5.486145 GB ] [ VIRT MEM : 12.555817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5419.385891 s ] [ CPU TIME: 373566.095942 s ] <<<<< .. + +* Number of generators 2533522 + +.. >>>>> [ RES MEM : 5.486145 GB ] [ VIRT MEM : 12.555817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5419.391852 s ] [ CPU TIME: 373566.517852 s ] <<<<< .. + +* Number of selectors 2533522 +* Number of comb teeth 100 +* pt2_n_tasks_max 254 + Using pt2-matching weight in selection + # PT2 weight 0.6350707 1.574628 + # Total weight 0.6350707 2.193431 +* Correlation ratio 0.8820180509154731 + +Summary at N_det = 2561426 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13193022 -153.97205824 +# Excit. (au) 0.00000000 0.15987198 +# Excit. (eV) 0.00000000 4.35033985 +# PT2 -0.06580317 0.00011913 -0.07168874 0.00013648 +# rPT2 -0.06496959 0.00011762 -0.07067734 0.00013455 +# +# E+PT2 -154.19773339 0.00011913 -154.04374697 0.00013648 +# E+rPT2 -154.19689981 0.00011762 -154.04273558 0.00013455 +# Excit. (au) 0.00000000 0.00016848 0.15398641 0.00018116 +# Excit. (eV) 0.00000000 0.00458454 4.19018533 0.00492962 +# ============ ============================= ============================= + + N_det = 2561426 + N_states = 2 + N_sop = 153900 + + * State 1 + < S^2 > = 7.273722243678708E-013 + E = -154.131930215040 + Variance = 0.364557577171365 + PT norm = 0.113270723172466 + PT2 = -6.580317147596448E-002 + rPT2 = -6.496959489395994E-002 + E+PT2 = -154.197733386516 +/- 1.191325329830423E-004 + E+rPT2 = -154.196899809934 +/- 1.176233946326845E-004 + + * State 2 + < S^2 > = 1.675404181782740E-010 + E = -153.972058235406 + Variance = 0.391378791176804 + PT norm = 0.119624522222290 + PT2 = -7.168873921740669E-002 + rPT2 = -7.067734455678963E-002 + E+PT2 = -154.043746974623 +/- 1.364787985138188E-004 + E+rPT2 = -154.042735579963 +/- 1.345533367242663E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.159871979634488 4.35033984966517 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153986411893046 4.19018533139350 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154164229971656 4.19502400966055 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.903199582150 + Vee = 148.833250142714 + Vecp = 0.000000000000000E+000 + T = 154.099447444355 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.146947035620 + Vee = 148.238716513480 + Vecp = 0.000000000000000E+000 + T = 154.097600506694 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0691 -154.21683800 + -0.0770 -154.21474140 + -0.1035 -154.21234618 + -0.1450 -154.21118823 + -0.1490 -154.21122111 + -0.1738 -154.21103879 + -0.2430 -154.20932788 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0750 -154.07959813 0.13723988 3.73448868 + -0.0819 -154.07741019 0.13733121 3.73697403 + -0.0943 -154.07822581 0.13412038 3.64960283 + -0.1148 -154.08088555 0.13030269 3.54571810 + -0.1880 -154.06482117 0.14639994 3.98374674 + -0.3636 -154.05204667 0.15899212 4.32639773 + -0.4039 -154.05190119 0.15742669 4.28380021 + =========== =================== =================== =================== + +* Number of unique beta determinants 620026 +* Number of unique alpha determinants 620026 + +.. >>>>> [ RES MEM : 5.095692 GB ] [ VIRT MEM : 12.614262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5632.742332 s ] [ CPU TIME: 388317.891263 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6177440 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.02431921288371 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1316854255 0.000088 0.988E-03 -153.9715619640 0.000172 0.151E-02 + 2 -154.1356277336 0.000001 0.939E-04 -153.9773605272 0.000004 0.137E-03 + 3 -154.1357070383 0.000000 0.117E-04 -153.9774914955 0.000001 0.185E-04 + 4 -154.1357282677 0.000000 0.172E-05 -153.9775301807 0.000000 0.676E-05 + 5 -154.1357323183 0.000000 0.164E-06 -153.9775440129 0.000000 0.200E-05 + 6 -154.1357326998 0.000000 0.305E-07 -153.9775477775 0.000000 0.490E-06 + 7 -154.1357327648 0.000000 0.481E-08 -153.9775488884 0.000000 0.954E-07 + 8 -154.1357327777 0.000000 0.867E-09 -153.9775490866 0.000000 0.131E-07 + 9 -154.1357327797 0.000000 0.114E-09 -153.9775491179 0.000000 0.262E-08 + 10 -154.1357327799 0.000000 0.162E-10 -153.9775491229 0.000000 0.412E-09 + 11 -154.1357327799 0.000000 0.221E-11 -153.9775491238 0.000000 0.110E-09 + 12 -154.1357327800 0.000000 0.224E-12 -153.9775491240 0.000000 0.197E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.076500 GB ] [ VIRT MEM : 20.138748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8200.617438 s ] [ CPU TIME: 562224.756523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.540951 GB ] [ VIRT MEM : 13.049866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8201.402634 s ] [ CPU TIME: 562231.785209 s ] <<<<< .. + +* Energy of state 1 -154.1357327799518 +* S^2 of state 1 0.1710630158692156E-11 +* Energy of state 2 -153.9775491239666 +* S^2 of state 2 0.3729444714249490E-10 +* Saved determinants 6177440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6350707 1.574628 + # Total weight 0.6350707 2.221133 + +.. >>>>> [ RES MEM : 5.570366 GB ] [ VIRT MEM : 13.081146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8303.184271 s ] [ CPU TIME: 563389.818794 s ] <<<<< .. + +* Number of generators 6083800 + +.. >>>>> [ RES MEM : 5.570366 GB ] [ VIRT MEM : 13.081146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8303.197769 s ] [ CPU TIME: 563390.788965 s ] <<<<< .. + +* Number of selectors 6083800 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1357327799518 +* PT2 Energy denominator -153.9775491239666 + +.. >>>>> [ RES MEM : 7.661137 GB ] [ VIRT MEM : 15.176380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8308.344135 s ] [ CPU TIME: 563599.742518 s ] <<<<< .. + +* Number of generators 5960801 + +.. >>>>> [ RES MEM : 7.661137 GB ] [ VIRT MEM : 15.176380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8308.356725 s ] [ CPU TIME: 563599.755023 s ] <<<<< .. + +* Number of selectors 5960801 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6406129 +* Number of fragmented tasks 11641 +* Number of threads for PT2 72 +* Memory (Gb) 10.77810867603868 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1990450195 0.266E-02 0.3554081743 0.0121287497 491.6798 + 4 -154.1990725970 0.180E-02 0.3555812601 0.0121592818 625.1990 + 6 -154.1975815602 0.156E-02 0.3471210584 0.0118909615 724.3532 + 7 -154.1977976577 0.132E-02 0.3484694705 0.0119294995 754.0538 + 8 -154.1983129184 0.131E-02 0.3517119825 0.0120264362 813.3441 + 9 -154.1982243697 0.106E-02 0.3513964033 0.0120111109 889.7829 + 10 -154.1983981824 0.958E-03 0.3521173595 0.0120479815 918.1680 + 12 -154.1984744843 0.861E-03 0.3522623690 0.0120654542 978.4216 + 13 -154.1982046815 0.837E-03 0.3510284190 0.0120051277 997.5942 + 14 -154.1981628423 0.775E-03 0.3506416253 0.0120030249 1036.3058 + 15 -154.1981434144 0.693E-03 0.3505069076 0.0119982264 1077.7118 + 17 -154.1983183983 0.629E-03 0.3513805788 0.0120331835 1105.7438 + 18 -154.1983570796 0.594E-03 0.3512076841 0.0120507439 1143.1756 + 19 -154.1982540795 0.575E-03 0.3509040316 0.0120237642 1181.5530 + 20 -154.1983423689 0.552E-03 0.3518516189 0.0120309773 1312.4083 + 23 -154.1983717847 0.495E-03 0.3516963028 0.0120441608 1319.4727 + 26 -154.1982578927 0.448E-03 0.3509342272 0.0120284850 1370.2566 + 27 -154.1982838010 0.432E-03 0.3512678111 0.0120286492 1396.5399 + 28 -154.1984275482 0.440E-03 0.3523555454 0.0120459679 1436.2509 + 29 -154.1984059257 0.425E-03 0.3523535814 0.0120374381 1478.9014 + 30 -154.1984051320 0.411E-03 0.3521879405 0.0120417887 1496.7573 + 31 -154.1982334654 0.433E-03 0.3511081273 0.0120126078 1527.2572 + 32 -154.1983197334 0.409E-03 0.3515856729 0.0120230988 1535.3018 + 33 -154.1984356265 0.413E-03 0.3523595988 0.0120412803 1588.9014 + 34 -154.1983938616 0.403E-03 0.3520492461 0.0120345293 1648.8797 + 35 -154.1985197868 0.388E-03 0.3526445406 0.0120610383 1654.0067 + 36 -154.1986189017 0.390E-03 0.3531424945 0.0120806211 1719.0308 + 41 -154.1986450001 0.353E-03 0.3529901022 0.0120943412 1770.7412 + 43 -154.1986817656 0.322E-03 0.3532394842 0.0120984198 1850.5878 + 45 -154.1986488236 0.307E-03 0.3529629604 0.0120968742 1880.1406 + 47 -154.1985997402 0.308E-03 0.3526545153 0.0120881866 1926.1222 + 48 -154.1986084422 0.301E-03 0.3525657965 0.0120936682 1928.7578 + 50 -154.1985073468 0.284E-03 0.3519025618 0.0120754179 1973.2858 + 52 -154.1985532544 0.278E-03 0.3521928825 0.0120829410 1977.2532 + 54 -154.1985469137 0.263E-03 0.3520917143 0.0120856014 1999.6511 + 55 -154.1984868218 0.265E-03 0.3516855871 0.0120769542 2011.4307 + 58 -154.1984819078 0.252E-03 0.3517668387 0.0120731982 2047.5978 + 61 -154.1985198430 0.257E-03 0.3523265406 0.0120703748 2071.9302 + 64 -154.1985910014 0.252E-03 0.3528707828 0.0120789557 2073.1669 + 65 -154.1985615788 0.249E-03 0.3526833836 0.0120739893 2105.8384 + 68 -154.1985876919 0.236E-03 0.3525792056 0.0120862532 2156.5528 + 69 -154.1986058718 0.233E-03 0.3527468557 0.0120877789 2159.2056 + 71 -154.1987078886 0.236E-03 0.3535320096 0.0120996492 2160.5523 + 74 -154.1986488167 0.231E-03 0.3531848004 0.0120899151 2222.5127 + 78 -154.1986710317 0.227E-03 0.3532966304 0.0120955049 2234.2832 + 80 -154.1986617133 0.216E-03 0.3531191034 0.0120976634 2261.0957 + 82 -154.1986598990 0.211E-03 0.3532089786 0.0120947972 2268.0290 + 84 -154.1986357384 0.207E-03 0.3530460511 0.0120905851 2312.1680 + 86 -154.1986396249 0.205E-03 0.3532301062 0.0120857899 2349.0427 + 89 -154.1986642991 0.198E-03 0.3534715163 0.0120877715 2358.6954 + 91 -154.1986236978 0.197E-03 0.3531954144 0.0120813582 2373.2178 + 92 -154.1986504566 0.197E-03 0.3534324427 0.0120838643 2405.6997 + 98 -154.1986543347 0.193E-03 0.3534791714 0.0120848231 2409.4838 + 100 -154.1986701603 0.191E-03 0.3535255352 0.0120890125 2412.2097 + 101 -154.1986383374 0.192E-03 0.3533382299 0.0120832742 2434.3247 + 103 -154.1985858677 0.191E-03 0.3530043486 0.0120747455 2455.2835 + 105 -154.1985955591 0.189E-03 0.3530447017 0.0120770599 2459.2730 + 107 -154.1986268453 0.187E-03 0.3531920801 0.0120831156 2466.0617 + 109 -154.1985992322 0.187E-03 0.3528996014 0.0120826473 2516.4028 + 112 -154.1986221466 0.185E-03 0.3529823607 0.0120890283 2571.6844 + 124 -154.1985900893 0.170E-03 0.3528521623 0.0120814294 2584.5722 + 126 -154.1985832489 0.162E-03 0.3527674062 0.0120813195 2606.1511 + 128 -154.1985683593 0.161E-03 0.3527339422 0.0120768302 2613.2037 + 131 -154.1985840667 0.159E-03 0.3528266059 0.0120797972 2624.0474 + 135 -154.1985702065 0.154E-03 0.3527455108 0.0120764757 2636.3803 + 136 -154.1985932949 0.154E-03 0.3528611044 0.0120814337 2638.5669 + 137 -154.1986044320 0.154E-03 0.3529614515 0.0120827296 2693.7378 + 142 -154.1986363393 0.157E-03 0.3532172487 0.0120860964 2694.7959 + 144 -154.1986249242 0.156E-03 0.3531771401 0.0120831574 2700.3419 + 145 -154.1986338078 0.155E-03 0.3532050884 0.0120856811 2718.9197 + 148 -154.1986394189 0.152E-03 0.3532450503 0.0120863612 2721.5262 + 150 -154.1986411602 0.153E-03 0.3532822561 0.0120854871 2728.9655 + 151 -154.1986529396 0.152E-03 0.3533951092 0.0120867943 2737.1538 + 152 -154.1986551364 0.151E-03 0.3533981690 0.0120874302 2776.3807 + 155 -154.1986458667 0.149E-03 0.3533551589 0.0120854497 2794.5613 + 156 -154.1986410044 0.148E-03 0.3533393043 0.0120841401 2812.2659 + 159 -154.1986277976 0.145E-03 0.3531998550 0.0120834361 2817.4881 + 160 -154.1986275938 0.144E-03 0.3532332059 0.0120823767 2819.5450 + 161 -154.1986246574 0.143E-03 0.3532335991 0.0120813569 2827.2382 + 163 -154.1986324743 0.141E-03 0.3532884825 0.0120822756 2853.3314 + 168 -154.1986613058 0.140E-03 0.3535851682 0.0120839633 2854.6348 + 169 -154.1986598654 0.140E-03 0.3535900147 0.0120835459 2861.1448 + 171 -154.1986684330 0.138E-03 0.3536342819 0.0120852877 2884.2025 + 172 -154.1986653636 0.137E-03 0.3535679594 0.0120859676 2899.4921 + 175 -154.1986419087 0.134E-03 0.3533797687 0.0120832602 2906.9441 + 176 -154.1986233574 0.135E-03 0.3532143897 0.0120813588 2916.8644 + 177 -154.1986193937 0.134E-03 0.3532001907 0.0120801756 2931.7375 + 181 -154.1986186732 0.131E-03 0.3531263184 0.0120816726 2943.2373 + 182 -154.1986268667 0.131E-03 0.3531798992 0.0120830359 2945.6325 + 186 -154.1986200365 0.124E-03 0.3531257954 0.0120824433 2953.7951 + 187 -154.1986281400 0.124E-03 0.3531997784 0.0120833708 2973.5583 + 192 -154.1986099272 0.122E-03 0.3530625278 0.0120809595 2994.8509 + 194 -154.1986054758 0.121E-03 0.3530546341 0.0120795143 2996.0568 + 196 -154.1985858083 0.119E-03 0.3529740364 0.0120755375 3006.0511 + 198 -154.1985898985 0.118E-03 0.3529803290 0.0120770934 3030.2593 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.325333 GB ] [ VIRT MEM : 15.667202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11362.267799 s ] [ CPU TIME: 777506.004641 s ] <<<<< .. + +* Number of generators 6020514 + +.. >>>>> [ RES MEM : 8.325333 GB ] [ VIRT MEM : 15.667202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11362.280900 s ] [ CPU TIME: 777506.017670 s ] <<<<< .. + +* Number of selectors 6020514 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6698751 +* Number of fragmented tasks 23749 +* Number of threads for PT2 72 +* Memory (Gb) 10.78106056444347 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0436675208 0.925E-03 0.3668270953 0.0129213162 542.6063 + 4 -154.0432162698 0.877E-03 0.3638357685 0.0128527669 642.4047 + 5 -154.0446610550 0.171E-02 0.3721489661 0.0131218912 682.0510 + 6 -154.0447717553 0.127E-02 0.3734817627 0.0131305148 777.9210 + 7 -154.0448013596 0.107E-02 0.3737893106 0.0131356014 830.0730 + 8 -154.0449298839 0.933E-03 0.3735509492 0.0131929307 900.7120 + 9 -154.0447514404 0.832E-03 0.3726104790 0.0131683787 980.5111 + 11 -154.0447538377 0.712E-03 0.3727800055 0.0131657215 1000.8001 + 12 -154.0446129664 0.664E-03 0.3712857587 0.0131593643 1039.7209 + 13 -154.0443408544 0.670E-03 0.3697751048 0.0131076085 1097.6182 + 14 -154.0447000361 0.720E-03 0.3717344921 0.0131736982 1160.2752 + 15 -154.0445915034 0.679E-03 0.3709359371 0.0131598550 1173.4120 + 17 -154.0444898195 0.603E-03 0.3707373067 0.0131380618 1250.2713 + 18 -154.0445427436 0.570E-03 0.3709229973 0.0131506978 1260.8230 + 19 -154.0445310412 0.537E-03 0.3708331390 0.0131486089 1363.3400 + 20 -154.0445731347 0.511E-03 0.3710174401 0.0131570771 1383.6765 + 22 -154.0447370941 0.483E-03 0.3719272483 0.0131863665 1407.7090 + 23 -154.0446610612 0.467E-03 0.3718079507 0.0131641655 1485.9271 + 25 -154.0445369150 0.514E-03 0.3713940548 0.0131330325 1500.8010 + 26 -154.0447029892 0.522E-03 0.3722491011 0.0131678563 1506.1690 + 27 -154.0447271079 0.502E-03 0.3725855474 0.0131647113 1546.1721 + 28 -154.0448296648 0.495E-03 0.3735952064 0.0131732156 1596.9787 + 29 -154.0447392474 0.486E-03 0.3730997430 0.0131555695 1606.8907 + 30 -154.0448028568 0.472E-03 0.3732595719 0.0131748445 1691.4323 + 32 -154.0446047435 0.464E-03 0.3721066046 0.0131386219 1797.9566 + 34 -154.0446820853 0.442E-03 0.3729401168 0.0131424686 1809.8432 + 35 -154.0445740185 0.442E-03 0.3721201680 0.0131288504 1892.6871 + 36 -154.0445568773 0.430E-03 0.3718886439 0.0131310367 1903.3830 + 40 -154.0446471318 0.393E-03 0.3728236759 0.0131355880 1914.9062 + 41 -154.0447458380 0.396E-03 0.3733342971 0.0131548365 2013.2766 + 42 -154.0446711099 0.377E-03 0.3728723826 0.0131396498 2032.4268 + 43 -154.0446606970 0.368E-03 0.3728229133 0.0131371145 2130.5381 + 50 -154.0447372933 0.322E-03 0.3731702457 0.0131523967 2175.1981 + 51 -154.0446761362 0.321E-03 0.3728461643 0.0131406040 2214.3690 + 54 -154.0446024461 0.323E-03 0.3723128440 0.0131280188 2257.5504 + 55 -154.0447044212 0.334E-03 0.3726631816 0.0131538026 2282.4682 + 58 -154.0445402673 0.334E-03 0.3716535626 0.0131264634 2287.0803 + 60 -154.0446774801 0.317E-03 0.3723960501 0.0131534110 2360.8861 + 64 -154.0448035710 0.323E-03 0.3730167294 0.0131791524 2381.1626 + 65 -154.0448723075 0.325E-03 0.3733636692 0.0131929705 2387.9381 + 67 -154.0448483192 0.318E-03 0.3733342696 0.0131851323 2395.0071 + 68 -154.0448923064 0.321E-03 0.3736171353 0.0131930399 2427.4807 + 69 -154.0448436030 0.321E-03 0.3733796103 0.0131828771 2446.6582 + 71 -154.0448630571 0.312E-03 0.3736244272 0.0131822044 2481.4626 + 74 -154.0447919641 0.302E-03 0.3733766209 0.0131650419 2509.3495 + 75 -154.0447592541 0.300E-03 0.3732255584 0.0131579460 2530.8541 + 76 -154.0447491526 0.296E-03 0.3732075924 0.0131550451 2565.8127 + 77 -154.0448174509 0.299E-03 0.3736510810 0.0131653141 2584.4675 + 78 -154.0448688369 0.299E-03 0.3739494157 0.0131750105 2635.4775 + 81 -154.0448750020 0.289E-03 0.3740011366 0.0131747859 2636.5721 + 85 -154.0448717178 0.276E-03 0.3740106048 0.0131736507 2664.7005 + 86 -154.0448659977 0.273E-03 0.3739342081 0.0131732543 2691.2055 + 90 -154.0448842300 0.270E-03 0.3739631306 0.0131782131 2720.2265 + 91 -154.0448527488 0.269E-03 0.3737509333 0.0131732106 2722.4201 + 92 -154.0448339563 0.267E-03 0.3735702561 0.0131717095 2784.3120 + 98 -154.0449390837 0.264E-03 0.3742667244 0.0131892134 2801.2740 + 100 -154.0448785833 0.260E-03 0.3738125172 0.0131823123 2825.4715 + 101 -154.0448724094 0.258E-03 0.3736930862 0.0131833977 2846.6244 + 103 -154.0449056881 0.254E-03 0.3738606380 0.0131900613 2928.4051 + 109 -154.0449212456 0.246E-03 0.3739705307 0.0131925208 2954.5451 + 113 -154.0448820172 0.244E-03 0.3739238997 0.0131818485 2976.9646 + 114 -154.0448902615 0.242E-03 0.3739017209 0.0131852509 3010.6381 + 122 -154.0449431764 0.235E-03 0.3741410541 0.0131973108 3026.9874 + 123 -154.0449728987 0.235E-03 0.3742697408 0.0132038438 3078.3440 + 124 -154.0449530071 0.232E-03 0.3741587056 0.0132006512 3111.1443 + 125 -154.0449825175 0.233E-03 0.3742671210 0.0132078200 3142.2588 + 131 -154.0450214160 0.229E-03 0.3744009963 0.0132171359 3156.0607 + 132 -154.0450475600 0.228E-03 0.3745300164 0.0132223254 3185.4981 + 133 -154.0449723192 0.222E-03 0.3739937897 0.0132107281 3187.7529 + 135 -154.0449262136 0.222E-03 0.3737121233 0.0132024925 3198.5103 + 142 -154.0448932076 0.212E-03 0.3735169336 0.0131967578 3214.7276 + 143 -154.0448731579 0.211E-03 0.3733640875 0.0131946321 3226.1944 + 144 -154.0448377684 0.210E-03 0.3732105471 0.0131862956 3233.7900 + 145 -154.0448372907 0.208E-03 0.3732337125 0.0131858822 3264.1248 + 147 -154.0448504406 0.206E-03 0.3733176150 0.0131877111 3270.7007 + 148 -154.0448378298 0.205E-03 0.3732085873 0.0131863063 3285.1644 + 150 -154.0448371769 0.202E-03 0.3732083360 0.0131858691 3290.2474 + 152 -154.0448466348 0.200E-03 0.3731626332 0.0131907915 3337.1944 + 155 -154.0448575628 0.196E-03 0.3731714727 0.0131944860 3344.3078 + 156 -154.0448800727 0.194E-03 0.3733794291 0.0131954733 3354.2978 + 157 -154.0448775317 0.193E-03 0.3733201559 0.0131964531 3359.4746 + 158 -154.0448650435 0.192E-03 0.3732524126 0.0131938741 3377.2390 + 159 -154.0448306397 0.194E-03 0.3730316945 0.0131882170 3383.5939 + 161 -154.0448675011 0.194E-03 0.3732673461 0.0131939084 3391.0182 + 162 -154.0448447488 0.194E-03 0.3731457742 0.0131897590 3413.5307 + 163 -154.0448720049 0.194E-03 0.3732361941 0.0131968676 3415.0954 + 167 -154.0448538252 0.191E-03 0.3731614926 0.0131925887 3433.2578 + 168 -154.0448363386 0.189E-03 0.3730597406 0.0131898689 3437.0731 + 169 -154.0448194789 0.188E-03 0.3729729589 0.0131866131 3444.1736 + 170 -154.0447982238 0.188E-03 0.3728576794 0.0131824078 3460.1232 + 171 -154.0447990522 0.187E-03 0.3728770533 0.0131819694 3464.1761 + 172 -154.0448053441 0.186E-03 0.3729348758 0.0131822590 3487.0540 + 174 -154.0448075788 0.185E-03 0.3730429064 0.0131800097 3504.6409 + 176 -154.0447949597 0.183E-03 0.3729879860 0.0131781938 3518.6212 + 177 -154.0447739178 0.183E-03 0.3728807751 0.0131737964 3534.7578 + 180 -154.0447512915 0.181E-03 0.3727448374 0.0131697784 3538.6573 + 181 -154.0447772171 0.182E-03 0.3729541843 0.0131730097 3544.6121 + 182 -154.0448002725 0.182E-03 0.3731541627 0.0131745796 3595.8258 + 190 -154.0448146346 0.177E-03 0.3732156957 0.0131773620 3620.9452 + 192 -154.0448211582 0.175E-03 0.3732400911 0.0131792100 3627.5319 + 193 -154.0448245116 0.174E-03 0.3732810013 0.0131790812 3636.8534 + 194 -154.0448123934 0.174E-03 0.3732172456 0.0131767937 3649.6371 + 197 -154.0447913380 0.172E-03 0.3730848248 0.0131736900 3673.6113 + 199 -154.0447877055 0.171E-03 0.3730648966 0.0131729670 3683.5046 + 202 -154.0447702278 0.169E-03 0.3729949717 0.0131693892 3688.8350 + 203 -154.0447731331 0.168E-03 0.3729455592 0.0131718791 3705.7411 + 205 -154.0447791446 0.167E-03 0.3730191549 0.0131718382 3714.1493 + 208 -154.0448005537 0.165E-03 0.3732015392 0.0131743023 3719.9729 + 209 -154.0448097318 0.165E-03 0.3732295003 0.0131766763 3731.3651 + 211 -154.0448226683 0.164E-03 0.3732697006 0.0131799557 3732.4679 + 212 -154.0448022709 0.164E-03 0.3731357418 0.0131767041 3739.7217 + 214 -154.0447972022 0.163E-03 0.3730627199 0.0131770309 3752.2043 + 215 -154.0448087781 0.163E-03 0.3731701658 0.0131779652 3757.4301 + 216 -154.0448002648 0.162E-03 0.3731278887 0.0131761835 3764.8890 + 217 -154.0447986684 0.161E-03 0.3731356955 0.0131755603 3788.9691 + 220 -154.0448202316 0.159E-03 0.3733418691 0.0131764429 3814.6509 + 223 -154.0448617945 0.159E-03 0.3736131579 0.0131835933 3818.1045 + 226 -154.0448559895 0.158E-03 0.3735637654 0.0131828732 3834.8675 + 227 -154.0448514886 0.157E-03 0.3735427952 0.0131818214 3851.1723 + 228 -154.0448609551 0.157E-03 0.3735996513 0.0131835154 3857.9999 + 229 -154.0448510334 0.157E-03 0.3735500854 0.0131815875 3864.5900 + 230 -154.0448810976 0.159E-03 0.3737250458 0.0131871518 3894.2932 + 236 -154.0448968627 0.156E-03 0.3737587514 0.0131912764 3904.3770 + 239 -154.0448916771 0.154E-03 0.3736727534 0.0131919165 3934.5440 + 247 -154.0448847133 0.153E-03 0.3737203729 0.0131877148 3937.9561 + 248 -154.0448929501 0.152E-03 0.3737472414 0.0131897927 3956.9818 + 250 -154.0449028234 0.151E-03 0.3737970455 0.0131916007 3970.3109 + 251 -154.0449031359 0.151E-03 0.3738165921 0.0131913275 3971.3124 + 253 -154.0448805259 0.151E-03 0.3736828894 0.0131870840 3976.3728 + 254 -154.0448752733 0.149E-03 0.3736614491 0.0131859604 3993.6920 + 255 -154.0448822569 0.149E-03 0.3737084080 0.0131870883 4007.4741 + 258 -154.0448823673 0.148E-03 0.3737878279 0.0131851779 4053.7443 + 260 -154.0448855018 0.147E-03 0.3737795622 0.0131863769 4054.8734 + 263 -154.0448977540 0.145E-03 0.3738422214 0.0131888460 4072.0240 + 266 -154.0449039829 0.144E-03 0.3738598606 0.0131903175 4074.6182 + 267 -154.0448993410 0.143E-03 0.3738319016 0.0131895786 4084.8306 + 269 -154.0448817710 0.140E-03 0.3738006799 0.0131845190 4091.8779 + 271 -154.0448776558 0.139E-03 0.3737564175 0.0131841577 4105.7431 + 272 -154.0448836930 0.139E-03 0.3737881071 0.0131852248 4115.9852 + 275 -154.0448779586 0.138E-03 0.3737596821 0.0131841527 4130.6747 + 276 -154.0448848920 0.137E-03 0.3737907148 0.0131856247 4145.0412 + 280 -154.0448934237 0.136E-03 0.3738586352 0.0131866912 4160.9087 + 282 -154.0448853186 0.135E-03 0.3738074984 0.0131851385 4174.5616 + 284 -154.0448860781 0.134E-03 0.3738476130 0.0131841424 4179.7528 + 285 -154.0448852403 0.134E-03 0.3738231048 0.0131845630 4199.3337 + 293 -154.0448540119 0.133E-03 0.3736574124 0.0131781554 4210.9753 + 297 -154.0448352401 0.132E-03 0.3735326751 0.0131747742 4233.6285 +========== ================= =========== =============== =============== ================= + n_d = 8736219 + Using pt2-matching weight in selection + # PT2 weight 0.6350707 1.574628 + # Total weight 0.6350707 2.221133 + +.. >>>>> [ RES MEM : 7.448662 GB ] [ VIRT MEM : 13.966473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15625.042859 s ] [ CPU TIME: 1074664.123593 s ] <<<<< .. + +* Number of generators 6083800 + +.. >>>>> [ RES MEM : 7.448914 GB ] [ VIRT MEM : 13.966473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15625.055683 s ] [ CPU TIME: 1074664.136333 s ] <<<<< .. + +* Number of selectors 6083800 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6279665 1.592442 + # Total weight 0.6279665 2.246261 +* Correlation ratio 0.8874134843865823 + +Summary at N_det = 6177440 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13573278 -153.97754912 +# Excit. (au) 0.00000000 0.15818366 +# Excit. (eV) 0.00000000 4.30439821 +# PT2 -0.06285397 0.00011663 -0.06728612 0.00013199 +# rPT2 -0.06210395 0.00011524 -0.06641116 0.00013028 +# +# E+PT2 -154.19858675 0.00011663 -154.04483524 0.00013199 +# E+rPT2 -154.19783673 0.00011524 -154.04396029 0.00013028 +# Excit. (au) 0.00000000 0.00016494 0.15375151 0.00017614 +# Excit. (eV) 0.00000000 0.00448821 4.18379333 0.00479299 +# ============ ============================= ============================= + + N_det = 6177440 + N_states = 2 + N_sop = 270935 + + * State 1 + < S^2 > = 1.710630158692156E-012 + E = -154.135732779952 + Variance = 0.352954976125140 + PT norm = 0.109894378307478 + PT2 = -6.285397039093053E-002 + rPT2 = -6.210395493880610E-002 + E+PT2 = -154.198586750343 +/- 1.166291208365065E-004 + E+rPT2 = -154.197836734891 +/- 1.152374244607483E-004 + + * State 2 + < S^2 > = 3.729444714249490E-011 + E = -153.977549123967 + Variance = 0.373532675101358 + PT norm = 0.114781419232589 + PT2 = -6.728611612134792E-002 + rPT2 = -6.641116403081325E-002 + E+PT2 = -154.044835240088 +/- 1.319945832985795E-004 + E+rPT2 = -154.043960287997 +/- 1.302781974636761E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.158183655985169 4.30439820518466 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153751510254752 4.18379332974219 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153876446893150 4.18719303016468 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.918056990258 + Vee = 148.831487305917 + Vecp = 0.000000000000000E+000 + T = 154.112265124349 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.207167157168 + Vee = 148.267932121700 + Vecp = 0.000000000000000E+000 + T = 154.123114131461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0650 -154.21814171 + -0.0691 -154.21735440 + -0.0770 -154.21545991 + -0.1035 -154.21284683 + -0.1450 -154.21157487 + -0.1490 -154.21156452 + -0.1738 -154.21136103 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0707 -154.06302518 0.15511653 4.22093730 + -0.0750 -154.07104149 0.14631291 3.98137852 + -0.0819 -154.07394366 0.14151625 3.85085494 + -0.0943 -154.07637332 0.13647351 3.71363483 + -0.1148 -154.07948900 0.13208586 3.59424079 + -0.1880 -154.06576758 0.14579694 3.96733847 + -0.3636 -154.05358169 0.15777933 4.29339600 + =========== =================== =================== =================== + +* Number of unique beta determinants 1242861 +* Number of unique alpha determinants 1242861 + +.. >>>>> [ RES MEM : 10.986824 GB ] [ VIRT MEM : 19.627460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16756.719121 s ] [ CPU TIME: 1153027.671320 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14883125 +* Number of threads for diagonalization 72 +* Memory(Gb) 23.40977904945612 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1355588672 0.000096 0.102E-02 -153.9770853149 0.000237 0.153E-02 + 2 -154.1398593133 0.000002 0.106E-03 -153.9833686339 0.000007 0.156E-03 + 3 -154.1399436985 0.000000 0.110E-04 -153.9835086013 0.000001 0.171E-04 + 4 -154.1399627687 0.000000 0.111E-05 -153.9835377790 0.000000 0.296E-05 + 5 -154.1399656983 0.000000 0.144E-06 -153.9835440166 0.000000 0.843E-06 + 6 -154.1399659911 0.000000 0.194E-07 -153.9835455339 0.000000 0.125E-06 + 7 -154.1399660311 0.000000 0.244E-08 -153.9835458516 0.000000 0.308E-07 + 8 -154.1399660369 0.000000 0.351E-09 -153.9835459174 0.000000 0.655E-08 + 9 -154.1399660379 0.000000 0.745E-10 -153.9835459317 0.000000 0.120E-08 + 10 -154.1399660380 0.000000 0.176E-10 -153.9835459344 0.000000 0.244E-09 + 11 -154.1399660381 0.000000 0.430E-11 -153.9835459349 0.000000 0.517E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.938858 GB ] [ VIRT MEM : 36.563488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29123.822381 s ] [ CPU TIME: 2007713.197061 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.858292 GB ] [ VIRT MEM : 19.486324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29125.326319 s ] [ CPU TIME: 2007721.141688 s ] <<<<< .. + +* Energy of state 1 -154.1399660380816 +* S^2 of state 1 0.1931846858259054E-10 +* Energy of state 2 -153.9835459349378 +* S^2 of state 2 0.1036336313585051E-09 +* Saved determinants 14883125 + Using pt2-matching weight in selection + # PT2 weight 0.6279665 1.592442 + # Total weight 0.6279665 2.258449 + +.. >>>>> [ RES MEM : 9.563385 GB ] [ VIRT MEM : 15.864319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29372.896854 s ] [ CPU TIME: 2010430.727093 s ] <<<<< .. + +* Number of generators 14626865 + +.. >>>>> [ RES MEM : 9.563385 GB ] [ VIRT MEM : 15.864319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29372.928937 s ] [ CPU TIME: 2010433.000989 s ] <<<<< .. + +* Number of selectors 14626865 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1399660380816 +* PT2 Energy denominator -153.9835459349378 + +.. >>>>> [ RES MEM : 11.599285 GB ] [ VIRT MEM : 17.914146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29384.644304 s ] [ CPU TIME: 2011009.893618 s ] <<<<< .. + +* Number of generators 14255113 + +.. >>>>> [ RES MEM : 11.599285 GB ] [ VIRT MEM : 17.914146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29384.674157 s ] [ CPU TIME: 2011009.923344 s ] <<<<< .. + +* Number of selectors 14255113 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14700800 +* Number of fragmented tasks 11884 +* Number of threads for PT2 72 +* Memory (Gb) 9.886336764357985 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1984084699 0.239E-02 0.3337547382 0.0110059374 834.1886 + 4 -154.1994650777 0.198E-02 0.3401918333 0.0111957444 981.9247 + 5 -154.1987008885 0.179E-02 0.3357958908 0.0110557419 1081.8791 + 6 -154.1985008378 0.146E-02 0.3333907793 0.0110626273 1212.8770 + 7 -154.1989156727 0.129E-02 0.3361550916 0.0111331382 1330.1547 + 8 -154.1988233769 0.111E-02 0.3353657132 0.0111243394 1422.8934 + 9 -154.1988125765 0.931E-03 0.3350111246 0.0111304907 1602.7626 + 10 -154.1989818328 0.848E-03 0.3355537675 0.0111753643 1604.0743 + 12 -154.1987633039 0.705E-03 0.3336453415 0.0111589763 1739.2992 + 13 -154.1986760797 0.653E-03 0.3330669614 0.0111424543 1804.5690 + 14 -154.1988777061 0.638E-03 0.3343209385 0.0111813185 1856.7296 + 15 -154.1989243845 0.596E-03 0.3344675846 0.0111960313 1956.2238 + 18 -154.1994272746 0.603E-03 0.3375716776 0.0112825177 2066.1249 + 19 -154.1997170191 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+========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.876778 GB ] [ VIRT MEM : 19.386612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35491.386347 s ] [ CPU TIME: 2437307.996525 s ] <<<<< .. + +* Number of generators 14519428 + +.. >>>>> [ RES MEM : 12.876778 GB ] [ VIRT MEM : 19.386612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35491.417470 s ] [ CPU TIME: 2437308.027516 s ] <<<<< .. + +* Number of selectors 14519428 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 15215940 +* Number of fragmented tasks 24744 +* Number of threads for PT2 72 +* Memory (Gb) 9.899403071254492 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.187E-03 0.3545946718 0.0121059417 7220.1361 + 161 -154.0464639476 0.187E-03 0.3547508283 0.0121083687 7221.5830 + 162 -154.0464348810 0.188E-03 0.3545564375 0.0121038413 7279.9004 + 165 -154.0463800640 0.186E-03 0.3541442583 0.0120969569 7285.9940 + 167 -154.0464060268 0.185E-03 0.3543516107 0.0121002279 7295.9254 + 168 -154.0463978868 0.184E-03 0.3542866244 0.0120992753 7332.9930 + 169 -154.0463987905 0.183E-03 0.3543048487 0.0120992903 7367.1439 + 170 -154.0463976436 0.182E-03 0.3543215908 0.0120985769 7391.8164 + 171 -154.0464115055 0.181E-03 0.3544246657 0.0121004186 7394.0606 + 172 -154.0464069875 0.180E-03 0.3544293446 0.0120987114 7458.4090 + 173 -154.0464067267 0.179E-03 0.3544454666 0.0120982532 7460.6104 + 175 -154.0464363478 0.179E-03 0.3545935966 0.0121045320 7464.0433 + 176 -154.0464334419 0.178E-03 0.3545672011 0.0121040457 7510.5334 + 177 -154.0464488562 0.177E-03 0.3546408151 0.0121073741 7541.8750 + 181 -154.0464374500 0.174E-03 0.3545966614 0.0121046618 7557.1703 + 182 -154.0464411148 0.171E-03 0.3545705771 0.0121068584 7582.2708 + 183 -154.0464329938 0.170E-03 0.3545187142 0.0121053724 7598.4018 + 184 -154.0464549021 0.170E-03 0.3546335135 0.0121095668 7624.4774 + 188 -154.0464911973 0.168E-03 0.3548357458 0.0121166154 7632.3753 + 189 -154.0464993843 0.167E-03 0.3548894270 0.0121179356 7652.4969 + 190 -154.0464907481 0.167E-03 0.3548076167 0.0121173113 7687.5302 + 191 -154.0464930861 0.166E-03 0.3548057490 0.0121181179 7695.9234 + 192 -154.0464738401 0.166E-03 0.3547013690 0.0121144673 7744.3495 + 194 -154.0464565039 0.167E-03 0.3546094562 0.0121113999 7771.7830 + 195 -154.0464633209 0.166E-03 0.3546658590 0.0121123536 7793.4660 + 197 -154.0464620872 0.164E-03 0.3546279633 0.0121131853 7804.7812 + 198 -154.0464710835 0.164E-03 0.3546892915 0.0121146363 7830.0501 + 199 -154.0464734150 0.163E-03 0.3547372130 0.0121140766 7848.0401 + 201 -154.0464674146 0.161E-03 0.3546917496 0.0121131554 7859.1381 + 203 -154.0464729465 0.160E-03 0.3547212894 0.0121141602 7867.9964 + 204 -154.0464607444 0.160E-03 0.3546645930 0.0121114190 7921.8330 + 207 -154.0464928170 0.160E-03 0.3548296826 0.0121180040 7939.0202 + 208 -154.0464953979 0.159E-03 0.3548489509 0.0121184381 7949.4891 + 210 -154.0464938273 0.158E-03 0.3548567457 0.0121179489 7962.7850 + 213 -154.0464626535 0.157E-03 0.3546592445 0.0121128333 7971.8603 + 214 -154.0464633354 0.156E-03 0.3546490319 0.0121132993 8015.0520 + 216 -154.0464736718 0.156E-03 0.3546720103 0.0121163096 8032.3453 + 217 -154.0464744994 0.155E-03 0.3546804852 0.0121161441 8049.0437 + 218 -154.0464734192 0.154E-03 0.3546653764 0.0121161885 8080.7344 + 220 -154.0464592944 0.153E-03 0.3546063302 0.0121130414 8088.3421 + 221 -154.0464600070 0.153E-03 0.3546280080 0.0121127081 8129.9783 + 223 -154.0464838186 0.150E-03 0.3547007342 0.0121193806 8135.0125 + 224 -154.0464776422 0.149E-03 0.3546794342 0.0121176038 8172.7767 + 227 -154.0464930002 0.148E-03 0.3547894236 0.0121196226 8185.0478 + 228 -154.0464891040 0.147E-03 0.3548170697 0.0121173838 8204.4757 + 229 -154.0465046493 0.148E-03 0.3549603679 0.0121186484 8220.2173 + 230 -154.0464999886 0.147E-03 0.3549130069 0.0121185600 8247.9817 + 231 -154.0465071813 0.147E-03 0.3549473529 0.0121199078 8273.6993 + 232 -154.0465151212 0.146E-03 0.3550361558 0.0121200920 8275.0143 + 234 -154.0465074162 0.145E-03 0.3549977773 0.0121184727 8290.7430 + 235 -154.0464959233 0.145E-03 0.3549009053 0.0121171476 8302.4690 + 236 -154.0465088988 0.145E-03 0.3549841366 0.0121190981 8338.7688 + 240 -154.0464953890 0.143E-03 0.3548487499 0.0121176499 8341.6566 + 241 -154.0465126915 0.143E-03 0.3549511402 0.0121206801 8346.1449 + 242 -154.0465419528 0.146E-03 0.3551333111 0.0121258229 8367.6690 + 243 -154.0465423685 0.145E-03 0.3552380788 0.0121229909 8374.1226 + 244 -154.0465492417 0.144E-03 0.3553043939 0.0121234975 8394.5932 + 247 -154.0465498210 0.143E-03 0.3552858394 0.0121241863 8410.6797 + 248 -154.0465548715 0.143E-03 0.3553426218 0.0121242435 8447.2322 + 250 -154.0465617803 0.142E-03 0.3553759543 0.0121257074 8452.9323 + 251 -154.0465589684 0.141E-03 0.3553548545 0.0121252112 8481.6874 + 252 -154.0465504514 0.141E-03 0.3553237374 0.0121231779 8488.4906 + 253 -154.0465630907 0.141E-03 0.3554226886 0.0121245374 8532.9395 + 256 -154.0465778975 0.140E-03 0.3555494506 0.0121262111 8538.1010 + 257 -154.0465736398 0.140E-03 0.3555172093 0.0121255976 8572.6221 + 259 -154.0465707231 0.140E-03 0.3555116935 0.0121247782 8577.2592 + 260 -154.0465689114 0.139E-03 0.3555023264 0.0121245832 8611.4160 + 262 -154.0465839198 0.139E-03 0.3555962300 0.0121270461 8627.4281 + 263 -154.0465771677 0.139E-03 0.3555788081 0.0121251107 8636.8258 + 264 -154.0465758194 0.138E-03 0.3555490839 0.0121254352 8644.3824 + 265 -154.0465816262 0.138E-03 0.3556024289 0.0121260043 8654.4155 + 266 -154.0465678646 0.138E-03 0.3555270911 0.0121233710 8695.1521 + 268 -154.0465379823 0.139E-03 0.3553684195 0.0121174211 8697.4840 + 269 -154.0465393901 0.139E-03 0.3553905414 0.0121171992 8705.4737 + 270 -154.0465386644 0.138E-03 0.3554028506 0.0121167461 8745.5855 + 271 -154.0465486114 0.138E-03 0.3555006469 0.0121174999 8751.1955 + 272 -154.0465728203 0.139E-03 0.3556377219 0.0121218377 8759.7511 + 273 -154.0465749756 0.138E-03 0.3556667774 0.0121220231 8761.8552 + 275 -154.0465837914 0.138E-03 0.3557769090 0.0121219425 8809.5983 + 276 -154.0465773687 0.137E-03 0.3557412074 0.0121208699 8819.4735 + 278 -154.0465554316 0.137E-03 0.3556028202 0.0121173302 8827.9592 + 279 -154.0465653923 0.137E-03 0.3556382697 0.0121196283 8850.1084 + 281 -154.0465738786 0.137E-03 0.3557272075 0.0121202456 8859.5611 + 283 -154.0465752440 0.136E-03 0.3557406405 0.0121201946 8868.8739 + 284 -154.0465695909 0.135E-03 0.3557025433 0.0121192982 8891.7341 + 287 -154.0465805097 0.134E-03 0.3557936632 0.0121204720 8921.0611 + 289 -154.0465678430 0.133E-03 0.3556878966 0.0121189200 8943.2864 + 290 -154.0465695954 0.132E-03 0.3556940940 0.0121192658 8963.4699 + 291 -154.0465737699 0.132E-03 0.3557270112 0.0121197050 8968.9809 + 292 -154.0465720803 0.132E-03 0.3557266525 0.0121192658 9005.8999 + 296 -154.0465246923 0.132E-03 0.3554438381 0.0121107370 9052.1850 + 297 -154.0465286378 0.132E-03 0.3554585387 0.0121116231 9072.1584 + 300 -154.0465139891 0.132E-03 0.3553849983 0.0121084248 9083.1610 + 302 -154.0465125569 0.131E-03 0.3553765734 0.0121081666 9096.9763 + 303 -154.0465159190 0.131E-03 0.3553644569 0.0121095796 9106.5186 + 304 -154.0465131092 0.130E-03 0.3553154568 0.0121094651 9114.9084 + 306 -154.0465097269 0.129E-03 0.3552963987 0.0121087351 9125.9791 + 307 -154.0465055788 0.129E-03 0.3552868387 0.0121078191 9154.5924 + 308 -154.0465071248 0.128E-03 0.3552729996 0.0121086565 9184.6210 + 309 -154.0465178731 0.128E-03 0.3553149941 0.0121111721 9204.0351 + 312 -154.0465331442 0.127E-03 0.3553987490 0.0121141073 9212.1158 + 313 -154.0465310499 0.127E-03 0.3553811419 0.0121138568 9256.6292 + 316 -154.0465617486 0.127E-03 0.3555472026 0.0121197399 9305.1874 + 320 -154.0465742686 0.126E-03 0.3556039517 0.0121225532 9311.4069 + 321 -154.0465731231 0.125E-03 0.3556213852 0.0121218240 9354.1294 + 324 -154.0465460183 0.124E-03 0.3554753321 0.0121167014 9359.7355 + 325 -154.0465519535 0.123E-03 0.3555097194 0.0121176641 9364.3624 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.6279665 1.592442 + # Total weight 0.6279665 2.258449 + +.. >>>>> [ RES MEM : 13.038158 GB ] [ VIRT MEM : 19.588711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44905.072111 s ] [ CPU TIME: 3095486.701662 s ] <<<<< .. + +* Number of generators 14626865 + +.. >>>>> [ RES MEM : 13.038158 GB ] [ VIRT MEM : 19.588711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44905.103843 s ] [ CPU TIME: 3095486.733260 s ] <<<<< .. + +* Number of selectors 14626865 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6549634 1.526803 + # Total weight 0.6549634 2.165358 + +Summary at N_det = 14883125 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13996604 -153.98354593 +# Excit. (au) 0.00000000 0.15642010 +# Excit. (eV) 0.00000000 4.25640947 +# PT2 -0.05926331 0.00011313 -0.06300898 0.00012260 +# rPT2 -0.05860454 0.00011188 -0.06225458 0.00012113 +# +# E+PT2 -154.19922935 0.00011313 -154.04655491 0.00012260 +# E+rPT2 -154.19857058 0.00011188 -154.04580051 0.00012113 +# Excit. (au) 0.00000000 0.00015999 0.15267444 0.00016682 +# Excit. (eV) 0.00000000 0.00435367 4.15448464 0.00453954 +# ============ ============================= ============================= + + N_det = 14883125 + N_states = 2 + N_sop = 542239 + + * State 1 + < S^2 > = 1.931846858259054E-011 + E = -154.139966038082 + Variance = 0.336689715029575 + PT norm = 0.106023444781777 + PT2 = -5.926330882895491E-002 + rPT2 = -5.860453693794484E-002 + E+PT2 = -154.199229346911 +/- 1.131330862759451E-004 + E+rPT2 = -154.198570575020 +/- 1.118754970752321E-004 + + * State 2 + < S^2 > = 1.036336313585051E-010 + E = -153.983545934938 + Variance = 0.355532292468667 + PT norm = 0.110081545475289 + PT2 = -6.300897587772011E-002 + rPT2 = -6.225457821987026E-002 + E+PT2 = -154.046554910815 +/- 1.226027215998582E-004 + E+rPT2 = -154.045800513158 +/- 1.211348163572711E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156420103143887 4.25640946932262 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.152674436095122 4.15448463757239 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.152770061861958 4.15708674824289 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.937514815054 + Vee = 148.831716423204 + Vecp = 0.000000000000000E+000 + T = 154.127260573728 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.246608454461 + Vee = 148.278765812555 + Vecp = 0.000000000000000E+000 + T = 154.145724926928 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0621 -154.21086015 + -0.0650 -154.21389642 + -0.0691 -154.21533962 + -0.0770 -154.21497718 + -0.1035 -154.21299890 + -0.1450 -154.21177199 + -0.1490 -154.21174019 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0664 -154.07336218 0.13749797 3.74151176 + -0.0707 -154.06832247 0.14557395 3.96127047 + -0.0750 -154.07097625 0.14436337 3.92832879 + -0.0819 -154.07299951 0.14197767 3.86341070 + -0.0943 -154.07534315 0.13765575 3.74580514 + -0.1148 -154.07845195 0.13332003 3.62782426 + -0.1880 -154.06652553 0.14521465 3.95149354 + =========== =================== =================== =================== + +Wall time: 12:29:02 + diff --git a/CBD_CIPSI/D2h/Pop/double/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.natorb.out new file mode 100644 index 0000000..8cfecd4 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.natorb.out @@ -0,0 +1,201 @@ +Date: 19/01/2021 22:02:39 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013874 s ] [ CPU TIME: 0.031121 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022981 s ] [ CPU TIME: 0.031576 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038268 s ] [ CPU TIME: 0.032623 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046876 s ] [ CPU TIME: 0.033582 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120366 s ] [ CPU TIME: 3.159672 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258936 s ] [ CPU TIME: 12.529377 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 14883125 +* Dimension of the psi arrays 14883125 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1242861 +* Number of unique alpha determinants 1242861 + Read psi_coef 14883125 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.032543 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.558993 s ] [ CPU TIME: 4074.311452 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 4.032677 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.573410 s ] [ CPU TIME: 4075.333643 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9845835042 9.9845835042 + 6 1.9808275120 11.9654110162 + 7 1.9798753681 13.9452863843 + 8 1.9774573482 15.9227437326 + 9 1.9760198831 17.8987636157 + 10 1.9709242072 19.8696878229 + 11 1.9616851245 21.8313729474 + 12 1.9614589884 23.7928319358 + 13 1.8956945136 25.6885264494 + 14 1.0206593241 26.7091857736 + 15 0.9691388431 27.6783246167 + 16 0.0828958839 27.7612205006 + 17 0.0293763437 27.7905968443 + 18 0.0226981489 27.8132949932 + 19 0.0168554368 27.8301504299 + 20 0.0156753596 27.8458257895 + 21 0.0154057128 27.8612315023 + 22 0.0140709414 27.8753024437 + 23 0.0131892686 27.8884917124 + 24 0.0098561173 27.8983478296 + 25 0.0086157250 27.9069635546 + 26 0.0077099003 27.9146734550 + 27 0.0066799383 27.9213533933 + 28 0.0060915613 27.9274449546 + 29 0.0059973271 27.9334422817 + 30 0.0057386667 27.9391809484 + 31 0.0051019400 27.9442828884 + 32 0.0049418321 27.9492247206 + 33 0.0044819320 27.9537066526 + 34 0.0038855772 27.9575922297 + 35 0.0034433254 27.9610355551 + 36 0.0030607491 27.9640963043 + 37 0.0027910431 27.9668873474 + 38 0.0025156088 27.9694029562 + 39 0.0024472991 27.9718502553 + 40 0.0024437247 27.9742939801 + 41 0.0022441105 27.9765380906 + 42 0.0021194502 27.9786575408 + 43 0.0016277109 27.9802852517 + 44 0.0016166835 27.9819019352 + 45 0.0015601710 27.9834621061 + 46 0.0014060775 27.9848681837 + 47 0.0013358386 27.9862040222 + 48 0.0013185839 27.9875226061 + 49 0.0012440238 27.9887666300 + 50 0.0010897164 27.9898563463 + 51 0.0009729396 27.9908292860 + 52 0.0009311972 27.9917604832 + 53 0.0008665048 27.9926269881 + 54 0.0008485135 27.9934755016 + 55 0.0007542832 27.9942297848 + 56 0.0006795641 27.9949093489 + 57 0.0005296711 27.9954390200 + 58 0.0004767193 27.9959157393 + 59 0.0004135067 27.9963292460 + 60 0.0004058633 27.9967351093 + 61 0.0003788771 27.9971139864 + 62 0.0003232097 27.9974371960 + 63 0.0003206383 27.9977578343 + 64 0.0002952225 27.9980530568 + 65 0.0002692197 27.9983222765 + 66 0.0002679676 27.9985902442 + 67 0.0002447916 27.9988350358 + 68 0.0001887198 27.9990237556 + 69 0.0001450268 27.9991687824 + 70 0.0001387756 27.9993075580 + 71 0.0001283990 27.9994359571 + 72 0.0001175873 27.9995535443 + 73 0.0000962835 27.9996498278 + 74 0.0000780910 27.9997279188 + 75 0.0000753147 27.9998032335 + 76 0.0000697801 27.9998730136 + 77 0.0000569457 27.9999299593 + 78 0.0000303009 27.9999602601 + 79 0.0000242674 27.9999845275 + 80 0.0000154725 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.595897 s ] [ CPU TIME: 4076.924152 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.596726 s ] [ CPU TIME: 4076.982473 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:22 + diff --git a/CBD_CIPSI/D2h/Pop/double/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.nofci.out new file mode 100644 index 0000000..51ada08 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.nofci.out @@ -0,0 +1,5682 @@ +Date: 02/02/2021 21:52:22 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.65:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001028 s ] [ CPU TIME: 0.133904 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003310 s ] [ CPU TIME: 0.255802 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040675 s ] [ CPU TIME: 2.342010 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051918 s ] [ CPU TIME: 2.970442 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059183 s ] [ CPU TIME: 3.388256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062222 s ] [ CPU TIME: 3.581090 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065939 s ] [ CPU TIME: 3.804401 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068978 s ] [ CPU TIME: 3.991368 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072516 s ] [ CPU TIME: 4.219482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073778 s ] [ CPU TIME: 4.303034 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157707 s ] [ CPU TIME: 8.353595 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161189 s ] [ CPU TIME: 8.589684 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165723 s ] [ CPU TIME: 8.896184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168047 s ] [ CPU TIME: 9.053083 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 118.167827000000 s + wall time : 1.98801898956299 s ( x 59.4399890646799 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073158 GB ] [ VIRT MEM : 5.169567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.095883 s ] [ CPU TIME: 124.388689 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 20.23809 % in 3.20911598205566 s 59.0657920837402 MB + Molecular integrals provided: + Size of MO map 58.3898277282715 MB + Number of MO integrals: 2984975 + cpu time : 250.241041000000 s + wall time : 3.65279507637024 s ( x 68.5067286196254 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.728855 s ] [ CPU TIME: 373.726169 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.734243 s ] [ CPU TIME: 374.108615 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.771697 s ] [ CPU TIME: 376.762743 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.773936 s ] [ CPU TIME: 376.922677 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740162 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.813536 s ] [ CPU TIME: 379.730670 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.863103 s ] [ CPU TIME: 383.206412 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.863797 s ] [ CPU TIME: 383.255706 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.919102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.864967 s ] [ CPU TIME: 383.337981 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.867646 s ] [ CPU TIME: 383.520653 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.868222 s ] [ CPU TIME: 383.562835 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.883914 s ] [ CPU TIME: 384.674104 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.884535 s ] [ CPU TIME: 384.718756 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.128325 s ] [ CPU TIME: 402.226653 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.147948 s ] [ CPU TIME: 403.617531 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.172469 s ] [ CPU TIME: 404.409204 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.173109 s ] [ CPU TIME: 404.454957 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.176302 s ] [ CPU TIME: 404.679655 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.187299 s ] [ CPU TIME: 405.448188 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.192863 s ] [ CPU TIME: 405.839522 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.193462 s ] [ CPU TIME: 405.882380 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.194085 s ] [ CPU TIME: 405.925896 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.195282 s ] [ CPU TIME: 406.009736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.195555 s ] [ CPU TIME: 406.029491 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.196192 s ] [ CPU TIME: 406.073790 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.204868 s ] [ CPU TIME: 406.685756 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.205494 s ] [ CPU TIME: 406.730440 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.206440 s ] [ CPU TIME: 406.779646 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.207651 s ] [ CPU TIME: 406.864105 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154800 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.210698 s ] [ CPU TIME: 407.077968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.211404 s ] [ CPU TIME: 407.120646 s ] <<<<< .. + +* Energy of state 1 -153.6409599853311 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.248561 s ] [ CPU TIME: 409.717138 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.249475 s ] [ CPU TIME: 409.781646 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.250821 s ] [ CPU TIME: 409.876940 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251159 s ] [ CPU TIME: 409.901267 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251432 s ] [ CPU TIME: 409.920822 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6409599853311 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159054 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.293302 s ] [ CPU TIME: 412.155701 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.565167 s ] [ CPU TIME: 424.490452 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.571174 s ] [ CPU TIME: 424.913587 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.607645 s ] [ CPU TIME: 427.453506 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.1071403889154456E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64095999 98.83857164 +# Excit. (au) 0.00000000 252.47953162 +# Excit. (eV) 0.00000000 6870.32067878 +# PT2 -0.73606643 0.00000000 0.00000000 0.00000000 +# rPT2 -0.49675164 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.37702641 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.13771163 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.21559805 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6890.35007430 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.640959985331 + Variance = 1.61429590452442 + PT norm = 0.694088917763936 + PT2 = -0.736066427715713 + rPT2 = -0.496751641945409 + E+PT2 = -154.377026413047 +/- 0.000000000000000E+000 + E+rPT2 = -154.137711627276 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.479531621947 6870.32067877646 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.215598049663 6890.35007429538 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 252.976283263892 6883.83798473766 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.609032 s ] [ CPU TIME: 427.552727 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.107082300908 + Vee = 149.789199255791 + Vecp = 0.000000000000000E+000 + T = 153.838351423171 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.638465 s ] [ CPU TIME: 429.610092 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.641705 s ] [ CPU TIME: 429.828155 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.644726 s ] [ CPU TIME: 430.034558 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163738 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.667550 s ] [ CPU TIME: 431.612737 s ] <<<<< .. + +* Energy of state 1 -153.6923255756165 +* S^2 of state 1 0.2658605891619683E-17 +* Energy of state 2 -153.5028728122699 +* S^2 of state 2 -0.2376646442695117E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2614077 + +.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.728873 s ] [ CPU TIME: 435.911400 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.729150 s ] [ CPU TIME: 435.931990 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6923255756165 +* PT2 Energy denominator -153.5028728122699 + +.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.736066 s ] [ CPU TIME: 436.427772 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.736338 s ] [ CPU TIME: 436.447894 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.3067714277 0.00 1.5239174405 0.2915582685 0.1869 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.943151 s ] [ CPU TIME: 450.084502 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.943534 s ] [ CPU TIME: 450.112621 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2053380994 0.00 1.5731250648 0.4268141111 0.1879 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2614077 + +.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150252 s ] [ CPU TIME: 463.850010 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150535 s ] [ CPU TIME: 463.870794 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.2799569 +* Correlation ratio 0.8834090067465698E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69232558 -153.50287281 +# Excit. (au) 0.00000000 0.18945276 +# Excit. (eV) 0.00000000 5.15527429 +# PT2 -0.61444585 0.00000000 -0.70246529 0.00000000 +# rPT2 -0.47573994 0.00000000 -0.49233133 0.00000000 +# +# E+PT2 -154.30677143 0.00000000 -154.20533810 0.00000000 +# E+rPT2 -154.16806551 0.00000000 -153.99520414 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10143333 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.76014253 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 2.658605891619683E-018 + E = -153.692325575617 + Variance = 1.52391744047588 + PT norm = 0.539961358321875 + PT2 = -0.614445852051773 + rPT2 = -0.475739939146931 + E+PT2 = -154.306771427668 +/- 0.000000000000000E+000 + E+rPT2 = -154.168065514763 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.376646442695117E-018 + E = -153.502872812270 + Variance = 1.57312506477153 + PT norm = 0.653310118606568 + PT2 = -0.702465287148345 + rPT2 = -0.492331328724886 + E+PT2 = -154.205338099418 +/- 0.000000000000000E+000 + E+rPT2 = -153.995204140995 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.189452763346594 5.15527428821603 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.101433328250022 2.76014252765935 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172861373768654 4.70379940558025 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.031272539839 + Vee = 149.627013241918 + Vecp = 0.000000000000000E+000 + T = 153.873362085689 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.210247872243 + Vee = 149.052051906544 + Vecp = 0.000000000000000E+000 + T = 153.816751516813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4968 -154.85532807 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 253.69389971 6903.36533044 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.170593 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.189196 s ] [ CPU TIME: 466.544495 s ] <<<<< .. + +* Energy of state 1 -153.7201184719933 +* S^2 of state 1 -0.3458943405210845E-17 +* Energy of state 2 -153.5411808432697 +* S^2 of state 2 0.6135472648109579E-18 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.3014656 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235228 s ] [ CPU TIME: 469.738771 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235511 s ] [ CPU TIME: 469.759293 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7201184719933 +* PT2 Energy denominator -153.5411808432697 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.239442 s ] [ CPU TIME: 470.033225 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.239738 s ] [ CPU TIME: 470.054034 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2848979591 0.00 1.4644852385 0.2516495451 0.2048 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.461626 s ] [ CPU TIME: 484.392378 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.461920 s ] [ CPU TIME: 484.400327 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.1395114413 0.00 1.4938037920 0.2907055489 0.2032 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.3014656 + +.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682407 s ] [ CPU TIME: 498.469221 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682701 s ] [ CPU TIME: 498.490233 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6363588 +* Correlation ratio 0.1407155939544575 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72011847 -153.54118084 +# Excit. (au) 0.00000000 0.17893763 +# Excit. (eV) 0.00000000 4.86914279 +# PT2 -0.56477949 0.00000000 -0.59833060 0.00000000 +# rPT2 -0.45122813 0.00000000 -0.46356863 0.00000000 +# +# E+PT2 -154.28489796 0.00000000 -154.13951144 0.00000000 +# E+rPT2 -154.17134660 0.00000000 -154.00474947 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14538652 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.95617020 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 9 + + * State 1 + < S^2 > = -3.458943405210845E-018 + E = -153.720118471993 + Variance = 1.46448523851001 + PT norm = 0.501646832997456 + PT2 = -0.564779487069922 + rPT2 = -0.451228132747400 + E+PT2 = -154.284897959063 +/- 0.000000000000000E+000 + E+rPT2 = -154.171346604741 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.135472648109579E-019 + E = -153.541180843270 + Variance = 1.49380379197643 + PT norm = 0.539171168433370 + PT2 = -0.598330598048355 + rPT2 = -0.463568626145814 + E+PT2 = -154.139511441318 +/- 0.000000000000000E+000 + E+rPT2 = -154.004749469415 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.178937628723645 4.86914278925421 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.145386517745212 3.95617020066354 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.166597135325219 4.53334072864020 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.099732979825 + Vee = 149.615647232895 + Vecp = 0.000000000000000E+000 + T = 153.925395638321 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.182074692322 + Vee = 148.921446358461 + Vecp = 0.000000000000000E+000 + T = 153.880875853975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4757 -154.23174689 + -0.4968 -154.50177055 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4923 -154.15859158 0.07315531 1.99065825 + 0.0000 98.38169165 252.88346220 6881.31219395 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.173450 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.902426 s ] [ CPU TIME: 513.835088 s ] <<<<< .. + +* Energy of state 1 -153.7415783892892 +* S^2 of state 1 -0.2246767169669797E-18 +* Energy of state 2 -153.5481459148780 +* S^2 of state 2 -0.4194198350882148E-17 +* Saved determinants 49 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 27 +* Number of unique alpha determinants 27 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6212736 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.949467 s ] [ CPU TIME: 517.119601 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.949773 s ] [ CPU TIME: 517.141878 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7415783892892 +* PT2 Energy denominator -153.5481459148780 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.954542 s ] [ CPU TIME: 517.481851 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.954830 s ] [ CPU TIME: 517.502954 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 49 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7443339489400387E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 48 -154.2681568569 0.00 1.4179777409 0.2215058397 0.2983 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.270802 s ] [ CPU TIME: 537.248401 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.271085 s ] [ CPU TIME: 537.268763 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 49 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7443339489400387E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 48 -154.1344240094 0.00 1.4838530059 0.2745498606 0.3025 +========== ================= =========== =============== =============== ================= + n_d = 69 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6212736 + +.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592195 s ] [ CPU TIME: 557.130795 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592484 s ] [ CPU TIME: 557.151722 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.414659 +* Correlation ratio 0.1811264445814563 + +Summary at N_det = 49 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74157839 -153.54814591 +# Excit. (au) 0.00000000 0.19343247 +# Excit. (eV) 0.00000000 5.26356778 +# PT2 -0.52657847 0.00000000 -0.58627809 0.00000000 +# rPT2 -0.43108960 0.00000000 -0.45998836 0.00000000 +# +# E+PT2 -154.26815686 0.00000000 -154.13442401 0.00000000 +# E+rPT2 -154.17266799 0.00000000 -154.00813427 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.13373285 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.63905756 0.00000000 +# ============ ============================= ============================= + + N_det = 49 + N_states = 2 + N_sop = 19 + + * State 1 + < S^2 > = -2.246767169669797E-019 + E = -153.741578389289 + Variance = 1.41797774088573 + PT norm = 0.470644069052393 + PT2 = -0.526578467581042 + rPT2 = -0.431089603055544 + E+PT2 = -154.268156856870 +/- 0.000000000000000E+000 + E+rPT2 = -154.172667992345 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.194198350882148E-018 + E = -153.548145914878 + Variance = 1.48385300590284 + PT norm = 0.523975057186794 + PT2 = -0.586278094473988 + rPT2 = -0.459988355590262 + E+PT2 = -154.134424009352 +/- 0.000000000000000E+000 + E+rPT2 = -154.008134270468 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193432474411168 5.26356778451195 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.133732847518222 3.63905755778989 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.164533721876438 4.47719236685042 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.124341902616 + Vee = 149.591401364144 + Vecp = 0.000000000000000E+000 + T = 153.952790512567 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.167617924821 + Vee = 148.907959630635 + Vecp = 0.000000000000000E+000 + T = 153.872940742692 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4512 -154.20095389 + -0.4757 -154.21785329 + -0.4968 -154.38788544 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4636 -154.44300897 -0.24205507 -6.58665661 + -0.4923 -154.17906884 0.03878445 1.05537918 + 0.0000 98.12708677 252.51497221 6871.28506672 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.179535 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.643747 s ] [ CPU TIME: 560.715849 s ] <<<<< .. + +* Energy of state 1 -153.7592041325138 +* S^2 of state 1 -0.5383578373491327E-17 +* Energy of state 2 -153.5890362320607 +* S^2 of state 2 -0.1901919571343970E-17 +* Saved determinants 123 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 57 +* Number of unique alpha determinants 57 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.368783 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.691608 s ] [ CPU TIME: 564.029954 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.691916 s ] [ CPU TIME: 564.052325 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7592041325138 +* PT2 Energy denominator -153.5890362320607 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.696816 s ] [ CPU TIME: 564.399120 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.697108 s ] [ CPU TIME: 564.420531 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8256428726017475E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 119 -154.2567645334 0.00 1.3798008362 0.2008751665 0.5046 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.219798 s ] [ CPU TIME: 599.745946 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.220088 s ] [ CPU TIME: 599.767557 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8256428726017475E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 120 -154.1099701241 0.00 1.4130560436 0.2174895363 0.4815 +========== ================= =========== =============== =============== ================= + n_d = 173 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.368783 + +.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.721283 s ] [ CPU TIME: 634.026885 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.721565 s ] [ CPU TIME: 634.048146 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.363007 +* Correlation ratio 0.2142542007676178 + +Summary at N_det = 123 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.75920413 -153.58903623 +# Excit. (au) 0.00000000 0.17016790 +# Excit. (eV) 0.00000000 4.63050623 +# PT2 -0.49756040 0.00000000 -0.52093389 0.00000000 +# rPT2 -0.41433149 0.00000000 -0.42787546 0.00000000 +# +# E+PT2 -154.25676453 0.00000000 -154.10997012 0.00000000 +# E+rPT2 -154.17353563 0.00000000 -154.01691169 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14679441 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.99448090 0.00000000 +# ============ ============================= ============================= + + N_det = 123 + N_states = 2 + N_sop = 37 + + * State 1 + < S^2 > = -5.383578373491327E-018 + E = -153.759204132514 + Variance = 1.37980083624694 + PT norm = 0.448190993379351 + PT2 = -0.497560400895884 + rPT2 = -0.414331493194944 + E+PT2 = -154.256764533410 +/- 0.000000000000000E+000 + E+rPT2 = -154.173535625709 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.901919571343970E-018 + E = -153.589036232061 + Variance = 1.41305604356943 + PT norm = 0.466357734298579 + PT2 = -0.520933891990092 + rPT2 = -0.427875457193720 + E+PT2 = -154.109970124051 +/- 0.000000000000000E+000 + E+rPT2 = -154.016911689254 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.170167900453123 4.63050623484854 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.146794409358915 3.99448089779197 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156623936454338 4.26195605838201 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.185292900739 + Vee = 149.602031714426 + Vecp = 0.000000000000000E+000 + T = 153.985485417184 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.185752449392 + Vee = 148.869142370842 + Vecp = 0.000000000000000E+000 + T = 153.889002209873 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4311 -154.19498720 + -0.4512 -154.19824981 + -0.4757 -154.21057515 + -0.4968 -154.33276568 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4600 -154.13386289 0.06112431 1.66327778 + -0.4636 -154.15142537 0.04682443 1.27415819 + -0.4923 -154.16199719 0.04857796 1.32187414 + 0.0000 96.38414791 250.71691359 6822.35738039 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.228470 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.873042 s ] [ CPU TIME: 644.663850 s ] <<<<< .. + +* Energy of state 1 -153.7712612787702 +* S^2 of state 1 0.2001027457436651E-17 +* Energy of state 2 -153.6325406401493 +* S^2 of state 2 0.1414382318782233E-17 +* Saved determinants 292 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 126 +* Number of unique alpha determinants 126 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.356717 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.012127 s ] [ CPU TIME: 654.325630 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.012407 s ] [ CPU TIME: 654.346383 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7712612787702 +* PT2 Energy denominator -153.6325406401493 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.017242 s ] [ CPU TIME: 654.687874 s ] <<<<< .. + +* Number of generators 290 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.017515 s ] [ CPU TIME: 654.707902 s ] <<<<< .. + +* Number of selectors 290 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 290 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1011347137391567E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 274 -154.2469401750 0.217E-02 1.3479987330 0.1864724434 1.0073 + 285 -154.2484696568 0.00 1.3514196550 0.1869082275 1.0093 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.046919 s ] [ CPU TIME: 725.597573 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.047212 s ] [ CPU TIME: 725.619370 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 292 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1011357024312019E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 286 -154.0885976157 0.00 1.3118371590 0.1763944354 0.9890 +========== ================= =========== =============== =============== ================= + n_d = 412 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.356717 + +.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.054587 s ] [ CPU TIME: 795.027325 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.054891 s ] [ CPU TIME: 795.049797 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.195112 +* Correlation ratio 0.2372159978091625 + +Summary at N_det = 292 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.77126128 -153.63254064 +# Excit. (au) 0.00000000 0.13872064 +# Excit. (eV) 0.00000000 3.77478232 +# PT2 -0.47720838 0.00000000 -0.45605698 0.00000000 +# rPT2 -0.40206005 0.00000000 -0.38767352 0.00000000 +# +# E+PT2 -154.24846966 0.00000000 -154.08859762 0.00000000 +# E+rPT2 -154.17332133 0.00000000 -154.02021416 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15987204 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.35034152 0.00000000 +# ============ ============================= ============================= + + N_det = 292 + N_states = 2 + N_sop = 90 + + * State 1 + < S^2 > = 2.001027457436651E-018 + E = -153.771261278770 + Variance = 1.35141965503426 + PT norm = 0.432328841820729 + PT2 = -0.477208378029508 + rPT2 = -0.402060047259677 + E+PT2 = -154.248469656800 +/- 0.000000000000000E+000 + E+rPT2 = -154.173321326030 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.414382318782233E-018 + E = -153.632540640149 + Variance = 1.31183715900448 + PT norm = 0.419993375448010 + PT2 = -0.456056975570568 + rPT2 = -0.387673523300595 + E+PT2 = -154.088597615720 +/- 0.000000000000000E+000 + E+rPT2 = -154.020214163450 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.138720638620896 3.77478231984875 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.159872041079836 4.35034152167891 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153107162579971 4.16625972958882 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.157563073009 + Vee = 149.562071916542 + Vecp = 0.000000000000000E+000 + T = 153.985658241081 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.199266444172 + Vee = 148.813032356958 + Vecp = 0.000000000000000E+000 + T = 153.915121810449 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4143 -154.16630004 + -0.4311 -154.18325170 + -0.4512 -154.19102799 + -0.4757 -154.20315581 + -0.4968 -154.30058396 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4279 -154.05206044 0.11423960 3.10861912 + -0.4600 -154.08462085 0.09863084 2.68388303 + -0.4636 -154.09722492 0.09380307 2.55251267 + -0.4923 -154.11559709 0.08755873 2.38259524 + 0.0000 91.03457974 245.33516371 6675.91244973 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.405054 s ] [ CPU TIME: 820.045365 s ] <<<<< .. + +* Energy of state 1 -153.8087797420533 +* S^2 of state 1 -0.9483206189016645E-18 +* Energy of state 2 -153.6751145554384 +* S^2 of state 2 0.1889194886508027E-17 +* Saved determinants 709 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 273 +* Number of unique alpha determinants 273 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.190066 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.469327 s ] [ CPU TIME: 824.117124 s ] <<<<< .. + +* Number of generators 709 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.469606 s ] [ CPU TIME: 824.138046 s ] <<<<< .. + +* Number of selectors 709 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8087797420533 +* PT2 Energy denominator -153.6751145554384 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.474182 s ] [ CPU TIME: 824.465901 s ] <<<<< .. + +* Number of generators 707 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.474461 s ] [ CPU TIME: 824.486281 s ] <<<<< .. + +* Number of selectors 707 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 707 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1469592709094286E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 300 -154.2323931200 0.329E-02 1.2588599762 0.1567890469 1.0150 + 700 -154.2336616359 0.00 1.2637968074 0.1570478797 1.9111 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406407 s ] [ CPU TIME: 956.356031 s ] <<<<< .. + +* Number of generators 708 + +.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406714 s ] [ CPU TIME: 956.378411 s ] <<<<< .. + +* Number of selectors 708 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 708 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1469597652554512E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 294 -154.0675573571 0.453E-02 1.1868688399 0.1439032681 1.0011 + 699 -154.0747847333 0.00 1.2081945070 0.1465034918 1.9032 +========== ================= =========== =============== =============== ================= + n_d = 1002 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.190066 + +.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.328483 s ] [ CPU TIME: 1087.629718 s ] <<<<< .. + +* Number of generators 709 + +.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.328794 s ] [ CPU TIME: 1087.652383 s ] <<<<< .. + +* Number of selectors 709 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9420223 +* Correlation ratio 0.3068410651039444 + +Summary at N_det = 709 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80877974 -153.67511456 +# Excit. (au) 0.00000000 0.13366519 +# Excit. (eV) 0.00000000 3.63721641 +# PT2 -0.42488189 0.00000000 -0.39967018 0.00000000 +# rPT2 -0.36721202 0.00000000 -0.34859918 0.00000000 +# +# E+PT2 -154.23366164 0.00000000 -154.07478473 0.00000000 +# E+rPT2 -154.17599177 0.00000000 -154.02371374 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15887690 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.32326241 0.00000000 +# ============ ============================= ============================= + + N_det = 709 + N_states = 2 + N_sop = 190 + + * State 1 + < S^2 > = -9.483206189016645E-019 + E = -153.808779742053 + Variance = 1.26379680742830 + PT norm = 0.396292669191286 + PT2 = -0.424881893834247 + rPT2 = -0.367212024070279 + E+PT2 = -154.233661635888 +/- 0.000000000000000E+000 + E+rPT2 = -154.175991766124 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.889194886508027E-018 + E = -153.675114555438 + Variance = 1.20819450696487 + PT norm = 0.382757745643241 + PT2 = -0.399670177820090 + rPT2 = -0.348599180605388 + E+PT2 = -154.074784733258 +/- 0.000000000000000E+000 + E+rPT2 = -154.023713736044 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.133665186614905 3.63721641011265 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.158876902629063 4.32326241458189 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.152278030079799 4.14369787625844 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.219915617021 + Vee = 149.539666473839 + Vecp = 0.000000000000000E+000 + T = 154.032897764513 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.218419091964 + Vee = 148.760561014427 + Vecp = 0.000000000000000E+000 + T = 153.944171885482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4021 -154.20413160 + -0.4143 -154.19696994 + -0.4311 -154.19463818 + -0.4512 -154.19496232 + -0.4757 -154.20081668 + -0.4968 -154.26515903 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3877 -154.05493494 0.14919666 4.05984951 + -0.4279 -154.05356838 0.14340156 3.90215684 + -0.4600 -154.07070835 0.12392983 3.37230369 + -0.4636 -154.07949689 0.11546542 3.14197547 + -0.4923 -154.09302298 0.10779370 2.93321722 + 0.0000 80.85794297 235.12310200 6398.02798806 + =========== =================== =================== =================== + +* Number of unique alpha determinants 544 +* Number of unique beta determinants 544 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333725 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.374390 s ] [ CPU TIME: 1090.799035 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375365 s ] [ CPU TIME: 1090.866188 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375943 s ] [ CPU TIME: 1090.905796 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.376219 s ] [ CPU TIME: 1090.925102 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1714 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4004750400781631E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8087842013 0.000003 0.296E-01 -153.6752129334 0.000077 0.236E-01 + 2 -153.8679190945 0.000010 0.320E-02 -153.7211317624 0.000025 0.586E-02 + 3 -153.8693166266 0.000002 0.143E-03 -153.7222416527 0.000004 0.347E-03 + 4 -153.8694423706 0.000001 0.419E-05 -153.7224438720 0.000001 0.212E-04 + 5 -153.8694482101 0.000000 0.140E-06 -153.7224671639 0.000002 0.197E-05 + 6 -153.8694484338 0.000000 0.706E-08 -153.7224693185 0.000000 0.148E-06 + 7 -153.8694484439 0.000000 0.326E-09 -153.7224694994 0.000000 0.824E-08 + 8 -153.8694484444 0.000000 0.162E-10 -153.7224695096 0.000000 0.431E-09 + 9 -153.8694484444 0.000000 0.731E-12 -153.7224695103 0.000000 0.290E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.422279 s ] [ CPU TIME: 1094.112986 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.422658 s ] [ CPU TIME: 1094.138554 s ] <<<<< .. + +* Energy of state 1 -153.8694484444105 +* S^2 of state 1 0.9787519819464378E-12 +* Energy of state 2 -153.7224695102634 +* S^2 of state 2 0.1014688481325322E-09 +* Saved determinants 1714 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9317902 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.517885 s ] [ CPU TIME: 1099.537000 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.518169 s ] [ CPU TIME: 1099.557797 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8694484444105 +* PT2 Energy denominator -153.7224695102634 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.527752 s ] [ CPU TIME: 1100.233496 s ] <<<<< .. + +* Number of generators 1710 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.528030 s ] [ CPU TIME: 1100.253864 s ] <<<<< .. + +* Number of selectors 1710 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 1710 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2574107684195042E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2170576929 0.848E-03 1.1146896720 0.1184548823 1.0742 + 33 -154.2168840096 0.798E-04 1.1145823380 0.1183784446 2.0747 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.828066 s ] [ CPU TIME: 1259.411137 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.828358 s ] [ CPU TIME: 1259.433096 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 1714 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2574142359197140E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0611997880 0.314E-03 1.0912630274 0.1156498169 1.1223 +========== ================= =========== =============== =============== ================= + n_d = 2423 + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9317902 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.177891 s ] [ CPU TIME: 1352.133778 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.178183 s ] [ CPU TIME: 1352.155316 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8337562 +* Correlation ratio 0.4181275658683253 + +Summary at N_det = 1714 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86944844 -153.72246951 +# Excit. (au) 0.00000000 0.14697893 +# Excit. (eV) 0.00000000 3.99950207 +# PT2 -0.34741017 0.00005429 -0.33853632 0.00026143 +# rPT2 -0.31063992 0.00004854 -0.30344885 0.00023433 +# +# E+PT2 -154.21685862 0.00005429 -154.06100583 0.00026143 +# E+rPT2 -154.18008836 0.00004854 -154.02591836 0.00023433 +# Excit. (au) 0.00000000 0.00007678 0.15585279 0.00026700 +# Excit. (eV) 0.00000000 0.00208920 4.24097209 0.00726555 +# ============ ============================= ============================= + + N_det = 1714 + N_states = 2 + N_sop = 408 + + * State 1 + < S^2 > = 9.787519819464378E-013 + E = -153.869448444410 + Variance = 1.11453083090979 + PT norm = 0.344048520595894 + PT2 = -0.347410174232910 + rPT2 = -0.310639918295604 + E+PT2 = -154.216858618643 +/- 5.428934241147338E-005 + E+rPT2 = -154.180088362706 +/- 4.854330167001946E-005 + + * State 2 + < S^2 > = 1.014688481325322E-010 + E = -153.722469510263 + Variance = 1.09008316056560 + PT norm = 0.340042568313673 + PT2 = -0.338536318336706 + rPT2 = -0.303448847274070 + E+PT2 = -154.061005828600 +/- 2.614265865492484E-004 + E+rPT2 = -154.025918357537 +/- 2.343311250176224E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.146978934147114 3.99950207499381 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155852790043318 4.24097208752324 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154170005168652 4.19518116083669 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.220753815047 + Vee = 149.450228852228 + Vecp = 0.000000000000000E+000 + T = 154.062504881793 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.128739792152 + Vee = 148.628742776284 + Vecp = 0.000000000000000E+000 + T = 153.938955868989 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3672 -154.20258295 + -0.4021 -154.20305697 + -0.4143 -154.20077790 + -0.4311 -154.19940021 + -0.4512 -154.19878710 + -0.4757 -154.20092165 + -0.4968 -154.23598120 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3486 -154.04073530 0.16184766 4.40410075 + -0.3877 -154.04658556 0.15647141 4.25780549 + -0.4279 -154.04873528 0.15204262 4.13729210 + -0.4600 -154.05983993 0.13956028 3.79763023 + -0.4636 -154.06637132 0.13241578 3.60321834 + -0.4923 -154.07642301 0.12449864 3.38778193 + 0.0000 63.66050758 217.89648878 5929.26778295 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1063 +* Number of unique beta determinants 1063 + +.. >>>>> [ RES MEM : 1.226692 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.405317 s ] [ CPU TIME: 1368.208823 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4143 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8759304881095886E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8694821999 0.000023 0.385E-01 -153.7225830905 0.000082 0.237E-01 + 2 -153.9533554231 0.000029 0.413E-02 -153.7725611694 0.000012 0.292E-02 + 3 -153.9555249490 0.000004 0.230E-03 -153.7735581236 0.000004 0.265E-03 + 4 -153.9557900268 0.000001 0.787E-05 -153.7737545774 0.000001 0.168E-04 + 5 -153.9558035252 0.000000 0.385E-06 -153.7737728018 0.000000 0.225E-05 + 6 -153.9558041791 0.000000 0.181E-07 -153.7737752263 0.000000 0.148E-06 + 7 -153.9558042094 0.000000 0.848E-09 -153.7737754312 0.000000 0.875E-08 + 8 -153.9558042108 0.000000 0.363E-10 -153.7737754437 0.000000 0.478E-09 + 9 -153.9558042109 -0.000000 0.154E-11 -153.7737754444 0.000000 0.282E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.464347 s ] [ CPU TIME: 1372.447217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.464664 s ] [ CPU TIME: 1372.469808 s ] <<<<< .. + +* Energy of state 1 -153.9558042109015 +* S^2 of state 1 -0.5065109845827348E-11 +* Energy of state 2 -153.7737754444358 +* S^2 of state 2 0.8039883755769094E-10 +* Saved determinants 4143 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8239060 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.642863 s ] [ CPU TIME: 1381.508816 s ] <<<<< .. + +* Number of generators 4143 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.643214 s ] [ CPU TIME: 1381.534773 s ] <<<<< .. + +* Number of selectors 4143 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9558042109015 +* PT2 Energy denominator -153.7737754444358 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.652136 s ] [ CPU TIME: 1382.165959 s ] <<<<< .. + +* Number of generators 4136 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.652639 s ] [ CPU TIME: 1382.201270 s ] <<<<< .. + +* Number of selectors 4136 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 4136 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5243421614170075E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2036561752 0.461E-03 0.8998451954 0.0735698114 2.2711 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.242855 s ] [ CPU TIME: 1561.395859 s ] <<<<< .. + +* Number of generators 4138 + +.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.243154 s ] [ CPU TIME: 1561.418444 s ] <<<<< .. + +* Number of selectors 4138 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 4138 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5243413619697094E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0527729913 0.192E-03 0.9662654163 0.0875157047 2.2038 +========== ================= =========== =============== =============== ================= + n_d = 5859 + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8239060 + +.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.794341 s ] [ CPU TIME: 1737.978812 s ] <<<<< .. + +* Number of generators 4143 + +.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.794643 s ] [ CPU TIME: 1738.000452 s ] <<<<< .. + +* Number of selectors 4143 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.099618 +* Correlation ratio 0.5727888032010068 + +Summary at N_det = 4143 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.95580421 -153.77377544 +# Excit. (au) 0.00000000 0.18202877 +# Excit. (eV) 0.00000000 4.95325696 +# PT2 -0.24788331 0.00023817 -0.27978252 0.00025711 +# rPT2 -0.23089727 0.00022185 -0.25723103 0.00023638 +# +# E+PT2 -154.20368752 0.00023817 -154.05355796 0.00025711 +# E+rPT2 -154.18670148 0.00022185 -154.03100647 0.00023638 +# Excit. (au) 0.00000000 0.00033683 0.15012956 0.00035047 +# Excit. (eV) 0.00000000 0.00916556 4.08523504 0.00953685 +# ============ ============================= ============================= + + N_det = 4143 + N_states = 2 + N_sop = 920 + + * State 1 + < S^2 > = -5.065109845827348E-012 + E = -153.955804210902 + Variance = 0.900289380039147 + PT norm = 0.271229367354820 + PT2 = -0.247883311930048 + rPT2 = -0.230897268971793 + E+PT2 = -154.203687522832 +/- 2.381732416545836E-004 + E+rPT2 = -154.186701479873 +/- 2.218525749555960E-004 + + * State 2 + < S^2 > = 8.039883755769094E-011 + E = -153.773775444436 + Variance = 0.970414291426074 + PT norm = 0.296091499742799 + PT2 = -0.279782517225973 + rPT2 = -0.257231027698417 + E+PT2 = -154.053557961662 +/- 2.571079162696160E-004 + E+rPT2 = -154.031006472134 +/- 2.363840821333927E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.182028766465692 4.95325696442596 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150129561169766 4.08523503657602 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155695007739070 4.23667861065934 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.128310500053 + Vee = 149.261988710623 + Vecp = 0.000000000000000E+000 + T = 154.071945941912 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.214152874648 + Vee = 148.612173171397 + Vecp = 0.000000000000000E+000 + T = 153.989632622199 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3106 -154.20584996 + -0.3672 -154.20481296 + -0.4021 -154.20455776 + -0.4143 -154.20348632 + -0.4311 -154.20267844 + -0.4512 -154.20211319 + -0.4757 -154.20275245 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3034 -154.05932501 0.14652495 3.98714866 + -0.3486 -154.05110766 0.15370530 4.18253589 + -0.3877 -154.05092526 0.15363251 4.18055505 + -0.4279 -154.05103966 0.15244667 4.14828668 + -0.4600 -154.05748338 0.14519506 3.95096024 + -0.4636 -154.06195784 0.14015535 3.81382291 + -0.4923 -154.06897927 0.13377318 3.64015512 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2187 +* Number of unique beta determinants 2187 + +.. >>>>> [ RES MEM : 1.274807 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.854868 s ] [ CPU TIME: 1742.172556 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 10003 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1985132694244385E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9558108372 0.000004 0.258E-01 -153.7738135585 0.000024 0.243E-01 + 2 -154.0266030263 0.000003 0.195E-02 -153.8353228549 0.000005 0.265E-02 + 3 -154.0279182013 0.000001 0.161E-03 -153.8364978756 0.000002 0.221E-03 + 4 -154.0280870282 0.000000 0.601E-05 -153.8367056499 0.000001 0.153E-04 + 5 -154.0280961811 0.000000 0.441E-06 -153.8367229917 0.000000 0.185E-05 + 6 -154.0280968803 0.000000 0.180E-07 -153.8367253619 0.000000 0.904E-07 + 7 -154.0280969162 0.000000 0.792E-09 -153.8367255187 0.000000 0.530E-08 + 8 -154.0280969177 0.000000 0.331E-10 -153.8367255272 0.000000 0.293E-09 + 9 -154.0280969178 0.000000 0.151E-11 -153.8367255277 0.000000 0.191E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.287365 GB ] [ VIRT MEM : 8.310528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.005970 s ] [ CPU TIME: 1752.902135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.284386 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.006772 s ] [ CPU TIME: 1752.960308 s ] <<<<< .. + +* Energy of state 1 -154.0280969177535 +* S^2 of state 1 0.3989931167587321E-12 +* Energy of state 2 -153.8367255276862 +* S^2 of state 2 0.2964891783322108E-10 +* Saved determinants 10003 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.093746 + +.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.377778 s ] [ CPU TIME: 1770.707563 s ] <<<<< .. + +* Number of generators 10001 + +.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.378094 s ] [ CPU TIME: 1770.730921 s ] <<<<< .. + +* Number of selectors 10001 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0280969177535 +* PT2 Energy denominator -153.8367255276862 + +.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.388792 s ] [ CPU TIME: 1771.487770 s ] <<<<< .. + +* Number of generators 9995 + +.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.389101 s ] [ CPU TIME: 1771.510537 s ] <<<<< .. + +* Number of selectors 9995 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 9995 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1168301986530423 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2010952402 0.623E-03 0.7020044074 0.0457237869 5.2661 + 32 -154.2005660681 0.134E-03 0.6992235954 0.0456302851 6.3220 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.018701 s ] [ CPU TIME: 2229.999868 s ] <<<<< .. + +* Number of generators 9988 + +.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.019017 s ] [ CPU TIME: 2230.023580 s ] <<<<< .. + +* Number of selectors 9988 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 9988 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1168296439945698 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0479714176 0.520E-03 0.8014943615 0.0602137552 5.3023 + 40 -154.0487265708 0.129E-03 0.8050544836 0.0603870422 6.3125 +========== ================= =========== =============== =============== ================= + n_d = 14146 + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.093746 + +.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.604001 s ] [ CPU TIME: 2684.433768 s ] <<<<< .. + +* Number of generators 10001 + +.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.604309 s ] [ CPU TIME: 2684.456916 s ] <<<<< .. + +* Number of selectors 10001 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.780287 +* Correlation ratio 0.6983449475727131 + +Summary at N_det = 10003 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02809692 -153.83672553 +# Excit. (au) 0.00000000 0.19137139 +# Excit. (eV) 0.00000000 5.20748280 +# PT2 -0.17247929 0.00012734 -0.21197061 0.00012569 +# rPT2 -0.16495194 0.00012178 -0.19990089 0.00011853 +# +# E+PT2 -154.20057621 0.00012734 -154.04869614 0.00012569 +# E+rPT2 -154.19304886 0.00012178 -154.03662641 0.00011853 +# Excit. (au) 0.00000000 0.00018009 0.15188007 0.00017892 +# Excit. (eV) 0.00000000 0.00490042 4.13286882 0.00486870 +# ============ ============================= ============================= + + N_det = 10003 + N_states = 2 + N_sop = 2115 + + * State 1 + < S^2 > = 3.989931167587321E-013 + E = -154.028096917753 + Variance = 0.699246417794703 + PT norm = 0.213620126457351 + PT2 = -0.172479288558572 + rPT2 = -0.164951944367522 + E+PT2 = -154.200576206312 +/- 1.273407730032261E-004 + E+rPT2 = -154.193048862121 +/- 1.217833647140320E-004 + + * State 2 + < S^2 > = 2.964891783322108E-011 + E = -153.836725527686 + Variance = 0.804964847774012 + PT norm = 0.245720430063234 + PT2 = -0.211970608836285 + rPT2 = -0.199900887172968 + E+PT2 = -154.048696136522 +/- 1.256867556275335E-004 + E+rPT2 = -154.036626414859 +/- 1.185300834571890E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.191371390067275 5.20748280091908 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151880069789562 4.13286882095332 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156422447261832 4.25647325604579 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.156716789975 + Vee = 149.176302518615 + Vecp = 0.000000000000000E+000 + T = 154.113745716991 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.333535504086 + Vee = 148.587140883039 + Vecp = 0.000000000000000E+000 + T = 154.071097456745 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2309 -154.20892585 + -0.3106 -154.20751389 + -0.3672 -154.20658285 + -0.4021 -154.20618643 + -0.4143 -154.20547522 + -0.4311 -154.20490551 + -0.4512 -154.20445336 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2572 -154.05622224 0.15270361 4.15527841 + -0.3034 -154.05734751 0.15016638 4.08623704 + -0.3486 -154.05412599 0.15245686 4.14856403 + -0.3877 -154.05334727 0.15283916 4.15896693 + -0.4279 -154.05293904 0.15253618 4.15072246 + -0.4600 -154.05661473 0.14829078 4.03519924 + -0.4636 -154.05956560 0.14488776 3.94259824 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4659 +* Number of unique beta determinants 4659 + +.. >>>>> [ RES MEM : 1.389992 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.721106 s ] [ CPU TIME: 2692.784667 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 24139 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4590120911598206E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0274539430 0.000407 0.140E-01 -153.8366868917 0.000024 0.252E-01 + 2 -154.0718236266 0.000014 0.686E-03 -153.9104984455 0.000004 0.169E-02 + 3 -154.0726599876 0.000001 0.116E-03 -153.9122675425 0.000001 0.245E-03 + 4 -154.0727521546 0.000000 0.475E-05 -153.9124703564 0.000000 0.196E-04 + 5 -154.0727594927 0.000000 0.322E-06 -153.9124901393 0.000000 0.215E-05 + 6 -154.0727600473 0.000000 0.157E-07 -153.9124930996 0.000000 0.121E-06 + 7 -154.0727600813 0.000000 0.925E-09 -153.9124933358 0.000000 0.870E-08 + 8 -154.0727600833 0.000000 0.565E-10 -153.9124933526 0.000000 0.674E-09 + 9 -154.0727600834 0.000000 0.335E-11 -153.9124933538 0.000000 0.602E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.425209 GB ] [ VIRT MEM : 8.417004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.145023 s ] [ CPU TIME: 2723.223142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.414627 GB ] [ VIRT MEM : 8.400364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.146856 s ] [ CPU TIME: 2723.355501 s ] <<<<< .. + +* Energy of state 1 -154.0727600834389 +* S^2 of state 1 0.2567804804464072E-10 +* Energy of state 2 -153.9124933538419 +* S^2 of state 2 0.1138091496026589E-09 +* Saved determinants 24139 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.785396 + +.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.721656 s ] [ CPU TIME: 2748.591688 s ] <<<<< .. + +* Number of generators 24115 + +.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.722007 s ] [ CPU TIME: 2748.618114 s ] <<<<< .. + +* Number of selectors 24115 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0727600834389 +* PT2 Energy denominator -153.9124933538419 + +.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.740126 s ] [ CPU TIME: 2749.900585 s ] <<<<< .. + +* Number of generators 24056 + +.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.740457 s ] [ CPU TIME: 2749.924758 s ] <<<<< .. + +* Number of selectors 24056 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24640 +* Number of fragmented tasks 292 +* Number of threads for PT2 72 +* Memory (Gb) 0.2722440701723099 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2013086280 0.922E-03 0.5615686816 0.0315211448 3.6893 + 8 -154.2011842169 0.417E-03 0.5613860423 0.0314757582 4.8549 + 14 -154.2013738624 0.294E-03 0.5625309263 0.0315113928 6.1099 + 19 -154.2013978277 0.212E-03 0.5630204976 0.0315001679 7.2207 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.102097 s ] [ CPU TIME: 3337.969424 s ] <<<<< .. + +* Number of generators 24082 + +.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.102438 s ] [ CPU TIME: 3337.994346 s ] <<<<< .. + +* Number of selectors 24082 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24758 +* Number of fragmented tasks 338 +* Number of threads for PT2 72 +* Memory (Gb) 0.2722453554719687 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0497705106 0.188E-02 0.5877934619 0.0346055961 3.7196 + 6 -154.0484578835 0.104E-02 0.5804887070 0.0343818788 4.9291 + 8 -154.0483343089 0.836E-03 0.5797409581 0.0343539709 5.9455 + 15 -154.0482327494 0.410E-03 0.5797585067 0.0343091526 7.3065 + 20 -154.0480727238 0.351E-03 0.5793762847 0.0342564936 8.5625 + 29 -154.0481203149 0.272E-03 0.5791346439 0.0342835161 9.6065 + 34 -154.0480893685 0.221E-03 0.5786333383 0.0342896148 10.9679 + 42 -154.0481356222 0.195E-03 0.5788359020 0.0343029685 12.0932 +========== ================= =========== =============== =============== ================= + n_d = 34137 + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.785396 + +.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.297427 s ] [ CPU TIME: 4198.962737 s ] <<<<< .. + +* Number of generators 24115 + +.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.297790 s ] [ CPU TIME: 4198.989249 s ] <<<<< .. + +* Number of selectors 24115 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.068809 +* Correlation ratio 0.7737088482626524 + +Summary at N_det = 24139 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07276008 -153.91249335 +# Excit. (au) 0.00000000 0.16026673 +# Excit. (eV) 0.00000000 4.36108155 +# PT2 -0.12868157 0.00019487 -0.13568196 0.00019165 +# rPT2 -0.12475098 0.00018892 -0.13118078 0.00018529 +# +# E+PT2 -154.20144166 0.00019487 -154.04817532 0.00019165 +# E+rPT2 -154.19751106 0.00018892 -154.04367413 0.00018529 +# Excit. (au) 0.00000000 0.00027559 0.15326634 0.00027332 +# Excit. (eV) 0.00000000 0.00749919 4.17059115 0.00743748 +# ============ ============================= ============================= + + N_det = 24139 + N_states = 2 + N_sop = 4840 + + * State 1 + < S^2 > = 2.567804804464072E-011 + E = -154.072760083439 + Variance = 0.563237698580519 + PT norm = 0.177503516046719 + PT2 = -0.128681572440734 + rPT2 = -0.124750981126331 + E+PT2 = -154.201441655880 +/- 1.948715028807957E-004 + E+rPT2 = -154.197511064565 +/- 1.889191336167305E-004 + + * State 2 + < S^2 > = 1.138091496026589E-010 + E = -153.912493353842 + Variance = 0.579001553100797 + PT norm = 0.185237238243582 + PT2 = -0.135681962746410 + rPT2 = -0.131180778415948 + E+PT2 = -154.048175316588 +/- 1.916508448225123E-004 + E+rPT2 = -154.043674132258 +/- 1.852929195524664E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.160266729597026 4.36108154746994 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153266339291350 4.17059115021822 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153836932307428 4.18611778309947 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187919430251 + Vee = 149.125174937681 + Vecp = 0.000000000000000E+000 + T = 154.151412772516 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.389879249924 + Vee = 148.527988869746 + Vecp = 0.000000000000000E+000 + T = 154.110825389720 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1650 -154.21135810 + -0.2309 -154.20999706 + -0.3106 -154.20871124 + -0.3672 -154.20786139 + -0.4021 -154.20744327 + -0.4143 -154.20688440 + -0.4311 -154.20643022 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1999 -154.05712762 0.15423048 4.19682678 + -0.2572 -154.05682344 0.15317362 4.16806804 + -0.3034 -154.05714653 0.15156471 4.12428731 + -0.3486 -154.05565728 0.15220411 4.14168646 + -0.3877 -154.05500666 0.15243661 4.14801313 + -0.4279 -154.05454103 0.15234337 4.14547588 + -0.4600 -154.05655333 0.14987690 4.07835964 + =========== =================== =================== =================== + +* Number of unique alpha determinants 10498 +* Number of unique beta determinants 10498 + +.. >>>>> [ RES MEM : 1.824905 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.530186 s ] [ CPU TIME: 4215.406702 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 58274 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1084204725921154 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0727630697 0.000002 0.854E-02 -153.9124872234 0.000004 0.118E-01 + 2 -154.1019917340 0.000001 0.418E-03 -153.9507702768 0.000002 0.937E-03 + 3 -154.1027694162 0.000001 0.416E-04 -153.9521454362 0.000001 0.253E-03 + 4 -154.1028485941 0.000000 0.769E-05 -153.9524219096 0.000001 0.461E-04 + 5 -154.1028603159 0.000000 0.111E-05 -153.9525017164 0.000000 0.500E-05 + 6 -154.1028616916 0.000000 0.710E-07 -153.9525106189 0.000000 0.503E-06 + 7 -154.1028618264 0.000000 0.513E-08 -153.9525114995 0.000000 0.500E-07 + 8 -154.1028618384 0.000000 0.537E-09 -153.9525115943 0.000000 0.645E-08 + 9 -154.1028618396 0.000000 0.503E-10 -153.9525116048 0.000000 0.632E-09 + 10 -154.1028618397 0.000000 0.482E-11 -153.9525116061 0.000000 0.903E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.886078 GB ] [ VIRT MEM : 8.820782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.601088 s ] [ CPU TIME: 4362.017003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.857456 GB ] [ VIRT MEM : 8.781223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.605278 s ] [ CPU TIME: 4362.310064 s ] <<<<< .. + +* Energy of state 1 -154.1028618396799 +* S^2 of state 1 0.1270557699359513E-11 +* Energy of state 2 -153.9525116061428 +* S^2 of state 2 0.3745009795468225E-10 +* Saved determinants 58274 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.092173 + +.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.826818 s ] [ CPU TIME: 4407.652269 s ] <<<<< .. + +* Number of generators 58134 + +.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.827248 s ] [ CPU TIME: 4407.683275 s ] <<<<< .. + +* Number of selectors 58134 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.1028618396799 +* PT2 Energy denominator -153.9525116061428 + +.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.863570 s ] [ CPU TIME: 4410.254854 s ] <<<<< .. + +* Number of generators 57941 + +.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.864002 s ] [ CPU TIME: 4410.285791 s ] <<<<< .. + +* Number of selectors 57941 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 62747 +* Number of fragmented tasks 3558 +* Number of threads for PT2 72 +* Memory (Gb) 0.6474565903469920 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2029861768 0.126E-02 0.4662871592 0.0229742848 4.3318 + 4 -154.2034447718 0.102E-02 0.4682805938 0.0230771280 5.4678 + 6 -154.2027135811 0.858E-03 0.4652898395 0.0229084522 6.8037 + 9 -154.2022395768 0.538E-03 0.4628199361 0.0228134048 8.0403 + 13 -154.2020219879 0.438E-03 0.4611524431 0.0227893863 9.3328 + 15 -154.2020664005 0.360E-03 0.4616379094 0.0227924767 11.4709 + 27 -154.2025529626 0.265E-03 0.4642678572 0.0228794324 13.3186 + 29 -154.2025878719 0.244E-03 0.4640609031 0.0229032403 16.1478 + 46 -154.2025296796 0.200E-03 0.4633939490 0.0229077626 17.6438 + 55 -154.2023052354 0.181E-03 0.4622990954 0.0228612467 19.1794 + 65 -154.2022863003 0.155E-03 0.4622100770 0.0228576951 20.2201 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.799780 s ] [ CPU TIME: 5891.279330 s ] <<<<< .. + +* Number of generators 58036 + +.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.800190 s ] [ CPU TIME: 5891.309863 s ] <<<<< .. + +* Number of selectors 58036 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 63907 +* Number of fragmented tasks 4379 +* Number of threads for PT2 72 +* Memory (Gb) 0.6474612866342068 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0511164653 0.176E-02 0.4627020589 0.0226485137 6.5898 + 6 -154.0504051217 0.953E-03 0.4566355051 0.0226119201 8.3025 + 11 -154.0504322954 0.574E-03 0.4553703254 0.0226771820 9.7186 + 14 -154.0506061565 0.685E-03 0.4566074630 0.0226933337 10.8049 + 18 -154.0506941031 0.616E-03 0.4564574037 0.0227291568 11.8109 + 22 -154.0505479026 0.530E-03 0.4552806112 0.0227168345 13.2039 + 25 -154.0506582284 0.488E-03 0.4552444905 0.0227613854 15.1629 + 30 -154.0507352126 0.378E-03 0.4559960646 0.0227598774 17.1249 + 35 -154.0508393810 0.319E-03 0.4564814110 0.0227832520 18.3503 + 40 -154.0509706824 0.279E-03 0.4571741334 0.0228092050 20.1029 + 48 -154.0510901864 0.246E-03 0.4573959045 0.0228490968 21.2620 + 53 -154.0509620518 0.205E-03 0.4569058299 0.0228159066 23.2160 + 71 -154.0509092197 0.164E-03 0.4564091577 0.0228154440 24.3229 + 77 -154.0508747638 0.157E-03 0.4561200854 0.0228125409 26.3175 +========== ================= =========== =============== =============== ================= + n_d = 82411 + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.092173 + +.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.372817 s ] [ CPU TIME: 7777.385542 s ] <<<<< .. + +* Number of generators 58134 + +.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.373227 s ] [ CPU TIME: 7777.415080 s ] <<<<< .. + +* Number of selectors 58134 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.650366 +* Correlation ratio 0.8244837177666346 + +Summary at N_det = 58274 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10286184 -153.95251161 +# Excit. (au) 0.00000000 0.15035023 +# Excit. (eV) 0.00000000 4.09123984 +# PT2 -0.09943039 0.00014313 -0.09836764 0.00014839 +# rPT2 -0.09720879 0.00013994 -0.09617360 0.00014508 +# +# E+PT2 -154.20229223 0.00014313 -154.05087925 0.00014839 +# E+rPT2 -154.20007063 0.00013994 -154.04868521 0.00014508 +# Excit. (au) 0.00000000 0.00020242 0.15141298 0.00020617 +# Excit. (eV) 0.00000000 0.00550816 4.12015878 0.00561025 +# ============ ============================= ============================= + + N_det = 58274 + N_states = 2 + N_sop = 10236 + + * State 1 + < S^2 > = 1.270557699359513E-012 + E = -154.102861839680 + Variance = 0.462375981396508 + PT norm = 0.151175143351148 + PT2 = -9.943039017131056E-002 + rPT2 = -9.720878792316694E-002 + E+PT2 = -154.202292229851 +/- 1.431332361527436E-004 + E+rPT2 = -154.200070627603 +/- 1.399351684525852E-004 + + * State 2 + < S^2 > = 3.745009795468225E-011 + E = -153.952511606143 + Variance = 0.456134496556696 + PT norm = 0.151040809860241 + PT2 = -9.836763919359569E-002 + rPT2 = -9.617359949238935E-002 + E+PT2 = -154.050879245336 +/- 1.483918691876563E-004 + E+rPT2 = -154.048685205635 +/- 1.450820647133090E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150350233537097 4.09123983989123 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151412984514812 4.12015877827676 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151385421967859 4.11940876287920 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.170522202586 + Vee = 149.062395147946 + Vecp = 0.000000000000000E+000 + T = 154.166693578344 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.433512365360 + Vee = 148.481738289287 + Vecp = 0.000000000000000E+000 + T = 154.160690833314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1248 -154.20910448 + -0.1650 -154.21031423 + -0.2309 -154.20990656 + -0.3106 -154.20902966 + -0.3672 -154.20835668 + -0.4021 -154.20799708 + -0.4143 -154.20755077 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1312 -154.06245190 0.14665258 3.99062157 + -0.1999 -154.05928155 0.15103268 4.10981006 + -0.2572 -154.05847923 0.15142733 4.12054923 + -0.3034 -154.05837129 0.15065837 4.09962460 + -0.3486 -154.05724894 0.15110774 4.11185272 + -0.3877 -154.05663459 0.15136249 4.11878462 + -0.4279 -154.05614873 0.15140203 4.11986077 + =========== =================== =================== =================== + +* Number of unique beta determinants 23099 +* Number of unique alpha determinants 23099 + +.. >>>>> [ RES MEM : 2.617722 GB ] [ VIRT MEM : 9.403133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.024482 s ] [ CPU TIME: 7823.819929 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 140671 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2549209594726562 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1028587724 0.000001 0.497E-02 -153.9519624604 0.000180 0.542E-02 + 2 -154.1204998346 0.000001 0.339E-03 -153.9698172089 0.000013 0.106E-02 + 3 -154.1210991162 0.000001 0.593E-04 -153.9706860511 0.000003 0.249E-03 + 4 -154.1211858078 0.000000 0.144E-04 -153.9710144177 0.000001 0.716E-04 + 5 -154.1212059283 0.000000 0.952E-06 -153.9711402992 0.000001 0.106E-04 + 6 -154.1212079983 0.000000 0.932E-07 -153.9711585088 0.000000 0.119E-05 + 7 -154.1212082169 0.000000 0.108E-07 -153.9711609346 0.000000 0.170E-06 + 8 -154.1212082436 0.000000 0.153E-08 -153.9711612647 0.000000 0.235E-07 + 9 -154.1212082472 0.000000 0.218E-09 -153.9711613135 0.000000 0.301E-08 + 10 -154.1212082477 0.000000 0.270E-10 -153.9711613209 0.000000 0.487E-09 + 11 -154.1212082478 0.000000 0.303E-11 -153.9711613220 0.000000 0.667E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.786163 GB ] [ VIRT MEM : 9.590218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.358986 s ] [ CPU TIME: 8268.751466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.710838 GB ] [ VIRT MEM : 9.495483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.369079 s ] [ CPU TIME: 8269.478292 s ] <<<<< .. + +* Energy of state 1 -154.1212082478094 +* S^2 of state 1 0.5721441897904336E-11 +* Energy of state 2 -153.9711613219662 +* S^2 of state 2 0.1212249572641180E-10 +* Saved determinants 140671 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.675178 + +.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.202069 s ] [ CPU TIME: 8332.264052 s ] <<<<< .. + +* Number of generators 140007 + +.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.202713 s ] [ CPU TIME: 8332.309971 s ] <<<<< .. + +* Number of selectors 140007 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* PT2 Energy denominator -154.1212082478094 +* PT2 Energy denominator -153.9711613219662 + +.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.307461 s ] [ CPU TIME: 8339.727001 s ] <<<<< .. + +* Number of generators 138819 + +.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.308173 s ] [ CPU TIME: 8339.778012 s ] <<<<< .. + +* Number of selectors 138819 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 150858 +* Number of fragmented tasks 4210 +* Number of threads for PT2 72 +* Memory (Gb) 1.553149804957211 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2054856700 0.434E-03 0.4140324934 0.0182583890 9.7155 + 6 -154.2042871390 0.646E-03 0.4079608461 0.0180162773 12.0905 + 7 -154.2039974066 0.643E-03 0.4061764910 0.0179725767 13.2967 + 10 -154.2033431051 0.544E-03 0.4023631460 0.0178677847 15.4255 + 14 -154.2032323306 0.471E-03 0.4012250487 0.0178594734 16.8346 + 17 -154.2034781446 0.396E-03 0.4027279071 0.0179018289 18.0165 + 23 -154.2035047089 0.320E-03 0.4031771917 0.0178963301 19.4680 + 24 -154.2035266807 0.314E-03 0.4033631255 0.0178968988 20.6125 + 27 -154.2033251229 0.266E-03 0.4022132606 0.0178622232 21.8155 + 30 -154.2035115100 0.253E-03 0.4033057597 0.0178952913 23.6164 + 32 -154.2035377582 0.238E-03 0.4033523538 0.0179050089 25.0515 + 34 -154.2036418085 0.237E-03 0.4037420011 0.0179313644 27.0755 + 42 -154.2037962963 0.222E-03 0.4042687532 0.0179707189 28.1115 + 45 -154.2038172283 0.195E-03 0.4042847118 0.0179781750 29.1193 + 54 -154.2038095002 0.172E-03 0.4043194550 0.0179742994 30.1462 + 58 -154.2038856124 0.165E-03 0.4047614992 0.0179870457 31.2145 + 63 -154.2039522000 0.157E-03 0.4050075816 0.0180035883 33.3634 + 68 -154.2039441744 0.148E-03 0.4050084126 0.0180006427 34.6967 + 82 -154.2039376639 0.140E-03 0.4050290928 0.0179976116 36.3964 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.309158 s ] [ CPU TIME: 10951.800671 s ] <<<<< .. + +* Number of generators 139664 + +.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.309792 s ] [ CPU TIME: 10951.845441 s ] <<<<< .. + +* Number of selectors 139664 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 154457 +* Number of fragmented tasks 5268 +* Number of threads for PT2 72 +* Memory (Gb) 1.553191577196121 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0531332542 0.114E-02 0.4030260546 0.0177927876 10.5875 + 5 -154.0527121439 0.693E-03 0.3991813599 0.0177771180 13.6045 + 8 -154.0532665151 0.613E-03 0.4021773189 0.0178925849 16.2935 + 13 -154.0530782648 0.437E-03 0.4011867225 0.0178535856 18.8235 + 15 -154.0530974383 0.379E-03 0.4013429639 0.0178510921 20.6056 + 19 -154.0533010067 0.393E-03 0.4022133457 0.0178938113 21.6255 + 20 -154.0532551093 0.376E-03 0.4019352826 0.0178878207 25.7526 + 29 -154.0531428174 0.397E-03 0.4006249346 0.0178935301 27.4867 + 32 -154.0530778660 0.355E-03 0.4005460710 0.0178719079 28.8597 + 34 -154.0529247598 0.351E-03 0.3997787245 0.0178406803 30.6005 + 39 -154.0530314663 0.295E-03 0.4005127269 0.0178541385 32.0671 + 41 -154.0529628743 0.285E-03 0.4001037505 0.0178429735 33.5795 + 47 -154.0529777080 0.252E-03 0.4000946075 0.0178512064 36.2505 + 55 -154.0531180409 0.238E-03 0.4009091164 0.0178765132 37.5178 + 60 -154.0530672812 0.219E-03 0.4006376679 0.0178661291 38.5855 + 65 -154.0530341276 0.209E-03 0.4004347527 0.0178618331 40.0375 + 71 -154.0530466909 0.194E-03 0.4006309612 0.0178595968 41.3408 + 74 -154.0531023897 0.192E-03 0.4009270539 0.0178704198 42.4226 + 82 -154.0529982620 0.181E-03 0.4005145779 0.0178436968 44.2016 + 91 -154.0529210581 0.168E-03 0.4000630960 0.0178306320 46.3355 + 103 -154.0529503106 0.154E-03 0.4002513713 0.0178349667 49.0225 + 113 -154.0529465690 0.145E-03 0.4002292556 0.0178342724 50.0676 + 118 -154.0529685646 0.142E-03 0.4003485244 0.0178386829 52.1664 + 126 -154.0529871166 0.138E-03 0.4004328134 0.0178429206 54.0316 +========== ================= =========== =============== =============== ================= + n_d = 198938 + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.675178 + +.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.004644 s ] [ CPU TIME: 14830.004981 s ] <<<<< .. + +* Number of generators 140007 + +.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.005274 s ] [ CPU TIME: 14830.051371 s ] <<<<< .. + +* Number of selectors 140007 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.116585 +* Correlation ratio 0.8538720159844069 + +Summary at N_det = 140671 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12120825 -153.97116132 +# Excit. (au) 0.00000000 0.15004693 +# Excit. (eV) 0.00000000 4.08298641 +# PT2 -0.08274979 0.00014006 -0.08181157 0.00013685 +# rPT2 -0.08128646 0.00013758 -0.08037759 0.00013445 +# +# E+PT2 -154.20395804 0.00014006 -154.05297289 0.00013685 +# E+rPT2 -154.20249470 0.00013758 -154.05153891 0.00013445 +# Excit. (au) 0.00000000 0.00019808 0.15098515 0.00019582 +# Excit. (eV) 0.00000000 0.00538994 4.10851694 0.00532856 +# ============ ============================= ============================= + + N_det = 140671 + N_states = 2 + N_sop = 20051 + + * State 1 + < S^2 > = 5.721441897904336E-012 + E = -154.121208247809 + Variance = 0.405116480669606 + PT norm = 0.134172429171252 + PT2 = -8.274979417826345E-002 + rPT2 = -8.128645583070800E-002 + E+PT2 = -154.203958041988 +/- 1.400612477016919E-004 + E+rPT2 = -154.202494703640 +/- 1.375844198521045E-004 + + * State 2 + < S^2 > = 1.212249572641180E-011 + E = -153.971161321966 + Variance = 0.400355463401616 + PT norm = 0.133568241095519 + PT2 = -8.181156515934536E-002 + rPT2 = -8.037759075849897E-002 + E+PT2 = -154.052972887126 +/- 1.368527306211865E-004 + E+rPT2 = -154.051538912725 +/- 1.344540072620320E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150046925843128 4.08298641392629 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150985154862046 4.10851693590045 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150955790915333 4.10771790189948 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.163471262204 + Vee = 149.020492538951 + Vecp = 0.000000000000000E+000 + T = 154.183198838828 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.458653796667 + Vee = 148.452180638185 + Vecp = 0.000000000000000E+000 + T = 154.196740199900 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0972 -154.21487006 + -0.1248 -154.21137326 + -0.1650 -154.21115204 + -0.2309 -154.21050932 + -0.3106 -154.20965393 + -0.3672 -154.20902221 + -0.4021 -154.20867330 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0962 -154.06605993 0.14881013 4.04933153 + -0.1312 -154.06364756 0.14772570 4.01982267 + -0.1999 -154.06065567 0.15049637 4.09521651 + -0.2572 -154.05970416 0.15080516 4.10361893 + -0.3034 -154.05942892 0.15022501 4.08783231 + -0.3486 -154.05846149 0.15056072 4.09696736 + -0.3877 -154.05788089 0.15079242 4.10327223 + =========== =================== =================== =================== + +* Number of unique beta determinants 48625 +* Number of unique alpha determinants 48625 + +.. >>>>> [ RES MEM : 3.093792 GB ] [ VIRT MEM : 9.543930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.972270 s ] [ CPU TIME: 14969.496007 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 339368 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5938413515686989 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1211879608 0.000014 0.303E-02 -153.9711117573 0.000037 0.291E-02 + 2 -154.1320714005 0.000001 0.254E-03 -153.9813675085 0.000003 0.476E-03 + 3 -154.1324394762 0.000000 0.589E-04 -153.9817251470 0.000001 0.745E-04 + 4 -154.1325066025 0.000000 0.575E-05 -153.9818314199 0.000000 0.161E-04 + 5 -154.1325182766 0.000000 0.509E-06 -153.9818660440 0.000002 0.444E-05 + 6 -154.1325195439 0.000000 0.607E-07 -153.9818747173 0.000001 0.752E-06 + 7 -154.1325196933 0.000000 0.918E-08 -153.9818762959 0.000000 0.125E-06 + 8 -154.1325197160 0.000000 0.180E-08 -153.9818765706 0.000000 0.255E-07 + 9 -154.1325197204 0.000000 0.387E-09 -153.9818766267 0.000000 0.529E-08 + 10 -154.1325197213 0.000000 0.580E-10 -153.9818766386 0.000000 0.101E-08 + 11 -154.1325197215 0.000000 0.740E-11 -153.9818766407 0.000000 0.164E-09 + 12 -154.1325197215 -0.000000 0.903E-12 -153.9818766411 0.000000 0.240E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.471508 GB ] [ VIRT MEM : 9.952705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.779035 s ] [ CPU TIME: 16308.692718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.122578 GB ] [ VIRT MEM : 9.572811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.832826 s ] [ CPU TIME: 16312.556546 s ] <<<<< .. + +* Energy of state 1 -154.1325197214993 +* S^2 of state 1 -0.3851115873967220E-11 +* Energy of state 2 -153.9818766410502 +* S^2 of state 2 0.9468077686660558E-11 +* Saved determinants 339368 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.126022 + +.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.157529 s ] [ CPU TIME: 16407.782809 s ] <<<<< .. + +* Number of generators 337502 + +.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.158604 s ] [ CPU TIME: 16407.860730 s ] <<<<< .. + +* Number of selectors 337502 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* PT2 Energy denominator -154.1325197214993 +* PT2 Energy denominator -153.9818766410502 + +.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.405074 s ] [ CPU TIME: 16425.561547 s ] <<<<< .. + +* Number of generators 333567 + +.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.406111 s ] [ CPU TIME: 16425.636772 s ] <<<<< .. + +* Number of selectors 333567 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 361976 +* Number of fragmented tasks 4659 +* Number of threads for PT2 72 +* Memory (Gb) 3.737205051220954 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2039475595 0.686E-03 0.3662082294 0.0147959840 21.4334 + 6 -154.2041089088 0.303E-03 0.3654329169 0.0148794764 24.7769 + 9 -154.2040815034 0.294E-03 0.3641742943 0.0149198833 30.3037 + 13 -154.2040709418 0.298E-03 0.3633404551 0.0149406432 32.6894 + 15 -154.2041628397 0.262E-03 0.3638823747 0.0149532281 34.0254 + 19 -154.2040971272 0.285E-03 0.3632864726 0.0149433536 35.4524 + 20 -154.2040818947 0.271E-03 0.3634945359 0.0149319851 37.6744 + 22 -154.2039728087 0.254E-03 0.3631642282 0.0149017001 39.8074 + 27 -154.2039725561 0.196E-03 0.3628625728 0.0149133239 44.7119 + 33 -154.2038752106 0.168E-03 0.3623054179 0.0148954363 48.6786 + 34 -154.2038840411 0.164E-03 0.3622547861 0.0148997008 50.2987 + 41 -154.2039801115 0.154E-03 0.3629622689 0.0149108591 52.9444 + 46 -154.2040482406 0.153E-03 0.3634234301 0.0149213523 54.1954 + 48 -154.2040456787 0.146E-03 0.3634305687 0.0149206065 56.7095 + 49 -154.2040666668 0.145E-03 0.3635147407 0.0149256985 57.7784 + 58 -154.2041386139 0.132E-03 0.3639510081 0.0149386784 59.1734 + 59 -154.2041257842 0.130E-03 0.3638879519 0.0149359547 60.3254 + 67 -154.2042367176 0.121E-03 0.3645322451 0.0149554491 63.4183 + 78 -154.2042662862 0.108E-03 0.3646665931 0.0149618448 64.5594 + 80 -154.2043314595 0.115E-03 0.3650702870 0.0149723919 68.6531 + 82 -154.2043549066 0.116E-03 0.3651964181 0.0149766269 70.1338 + 92 -154.2044378147 0.123E-03 0.3656307298 0.0149932149 71.7374 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.507412 s ] [ CPU TIME: 21580.712979 s ] <<<<< .. + +* Number of generators 335953 + +.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.508490 s ] [ CPU TIME: 21580.789719 s ] <<<<< .. + +* Number of selectors 335953 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 370597 +* Number of fragmented tasks 5819 +* Number of threads for PT2 72 +* Memory (Gb) 3.737323002181947 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0527605650 0.845E-03 0.3599509951 0.0148175074 20.0041 + 4 -154.0535207126 0.944E-03 0.3628423286 0.0150031361 22.5690 + 5 -154.0537217692 0.766E-03 0.3644886557 0.0150228344 24.1357 + 6 -154.0541067819 0.738E-03 0.3668072610 0.0150937895 28.9857 + 8 -154.0537563423 0.677E-03 0.3643031595 0.0150552270 31.4767 + 9 -154.0535282492 0.691E-03 0.3631240440 0.0150080079 33.6993 + 10 -154.0532490757 0.667E-03 0.3615841853 0.0149544478 36.0537 + 15 -154.0534003297 0.459E-03 0.3614971271 0.0150160314 41.3337 + 19 -154.0535148440 0.408E-03 0.3622722679 0.0150340167 43.6177 + 22 -154.0535808299 0.357E-03 0.3629331835 0.0150401997 45.1695 + 24 -154.0536800461 0.370E-03 0.3635685759 0.0150546485 47.3977 + 27 -154.0535410108 0.349E-03 0.3629839800 0.0150225570 50.6867 + 29 -154.0534862790 0.360E-03 0.3627159887 0.0150101554 52.2687 + 30 -154.0535081031 0.342E-03 0.3628060776 0.0150150349 53.8937 + 32 -154.0536162733 0.323E-03 0.3634271862 0.0150341234 56.7618 + 36 -154.0538176938 0.326E-03 0.3643407352 0.0150792100 58.6767 + 38 -154.0538702276 0.299E-03 0.3644346211 0.0150963844 59.9018 + 42 -154.0537134030 0.284E-03 0.3634230282 0.0150728388 63.3967 + 47 -154.0537232742 0.261E-03 0.3634420537 0.0150775498 67.8269 + 53 -154.0537295399 0.229E-03 0.3636615912 0.0150731870 70.1908 + 56 -154.0536804889 0.228E-03 0.3633932095 0.0150632416 72.5716 + 60 -154.0537097057 0.225E-03 0.3635721387 0.0150683097 76.1891 + 76 -154.0538157757 0.200E-03 0.3643638332 0.0150809104 79.1807 + 82 -154.0537969902 0.188E-03 0.3643330768 0.0150750295 80.7365 + 85 -154.0538289110 0.184E-03 0.3645170621 0.0150812411 83.1447 + 89 -154.0537993663 0.184E-03 0.3643128163 0.0150767656 84.1827 + 91 -154.0537480327 0.180E-03 0.3639595450 0.0150693507 85.5317 + 97 -154.0537788921 0.170E-03 0.3641280924 0.0150749717 87.7377 + 105 -154.0538189415 0.157E-03 0.3643815956 0.0150809706 88.7407 + 110 -154.0537625350 0.153E-03 0.3640364486 0.0150708745 89.8487 + 114 -154.0536886835 0.154E-03 0.3637225253 0.0150530354 90.9217 + 116 -154.0536817708 0.152E-03 0.3637275050 0.0150502056 92.0170 + 120 -154.0537164365 0.148E-03 0.3639277216 0.0150565695 93.3216 + 124 -154.0536883813 0.145E-03 0.3637780159 0.0150515121 96.2847 + 131 -154.0536731628 0.141E-03 0.3637258905 0.0150477717 97.4797 + 132 -154.0536804541 0.140E-03 0.3637685798 0.0150490366 98.5167 + 139 -154.0536479191 0.136E-03 0.3635108093 0.0150457044 99.6537 + 144 -154.0536703567 0.133E-03 0.3635924491 0.0150523229 104.2309 + 155 -154.0536783343 0.134E-03 0.3636053723 0.0150550956 105.9096 + 158 -154.0537150184 0.133E-03 0.3637789739 0.0150628316 107.8311 + 160 -154.0536927899 0.133E-03 0.3636582138 0.0150586657 108.9526 +========== ================= =========== =============== =============== ================= + n_d = 479938 + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.126022 + +.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.140240 s ] [ CPU TIME: 29423.323538 s ] <<<<< .. + +* Number of generators 337502 + +.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.141304 s ] [ CPU TIME: 29423.400744 s ] <<<<< .. + +* Number of selectors 337502 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.017119 +* Correlation ratio 0.8729105240395291 + +Summary at N_det = 339368 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13251972 -153.98187664 +# Excit. (au) 0.00000000 0.15064308 +# Excit. (eV) 0.00000000 4.09920861 +# PT2 -0.07186187 0.00011860 -0.07182336 0.00012664 +# rPT2 -0.07080089 0.00011685 -0.07075756 0.00012476 +# +# E+PT2 -154.20438160 0.00011860 -154.05370000 0.00012664 +# E+rPT2 -154.20332061 0.00011685 -154.05263421 0.00012476 +# Excit. (au) 0.00000000 0.00016773 0.15068159 0.00017350 +# Excit. (eV) 0.00000000 0.00456417 4.10025657 0.00472125 +# ============ ============================= ============================= + + N_det = 339368 + N_states = 2 + N_sop = 37068 + + * State 1 + < S^2 > = -3.851115873967220E-012 + E = -154.132519721499 + Variance = 0.365214682253843 + PT norm = 0.122415154280655 + PT2 = -7.186187428270203E-002 + rPT2 = -7.080088967468179E-002 + E+PT2 = -154.204381595782 +/- 1.186029615354557E-004 + E+rPT2 = -154.203320611174 +/- 1.168518811759357E-004 + + * State 2 + < S^2 > = 9.468077686660558E-012 + E = -153.981876641050 + Variance = 0.363611262332602 + PT norm = 0.122730091872782 + PT2 = -7.182336258537808E-002 + rPT2 = -7.075756435774691E-002 + E+PT2 = -154.053700003636 +/- 1.266353997118640E-004 + E+rPT2 = -154.052634205408 +/- 1.247562370033814E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150643080449072 4.09920861336817 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150681592146396 4.10025657043938 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150686405766010 4.10038755575197 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.151051654334 + Vee = 148.983227090571 + Vecp = 0.000000000000000E+000 + T = 154.196733205648 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.475651920805 + Vee = 148.434667183562 + Vecp = 0.000000000000000E+000 + T = 154.220536459577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0813 -154.20889732 + -0.0972 -154.21238666 + -0.1248 -154.21121330 + -0.1650 -154.21111070 + -0.2309 -154.21060938 + -0.3106 -154.20987924 + -0.3672 -154.20932130 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0804 -154.06069034 0.14820698 4.03291898 + -0.0962 -154.06396707 0.14841959 4.03870440 + -0.1312 -154.06338852 0.14782478 4.02251885 + -0.1999 -154.06108270 0.15002800 4.08247130 + -0.2572 -154.06020407 0.15040531 4.09273847 + -0.3034 -154.05990815 0.14997109 4.08092283 + -0.3486 -154.05907170 0.15024960 4.08850145 + =========== =================== =================== =================== + +* Number of unique beta determinants 101091 +* Number of unique alpha determinants 101091 + +.. >>>>> [ RES MEM : 3.534126 GB ] [ VIRT MEM : 9.820004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.319595 s ] [ CPU TIME: 29859.561379 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 818523 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.384291023015976 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1324178329 0.000046 0.219E-02 -153.9817420869 0.000082 0.191E-02 + 2 -154.1404488968 0.000002 0.258E-03 -153.9887289983 0.000005 0.263E-03 + 3 -154.1407010988 0.000001 0.382E-04 -153.9889354685 0.000002 0.359E-04 + 4 -154.1407547649 0.000000 0.344E-05 -153.9889867619 0.000001 0.599E-05 + 5 -154.1407628000 0.000000 0.479E-06 -153.9889975294 0.000000 0.206E-05 + 6 -154.1407639135 0.000000 0.687E-07 -153.9890008437 0.000000 0.386E-06 + 7 -154.1407640884 0.000000 0.110E-07 -153.9890017530 0.000000 0.792E-07 + 8 -154.1407641164 0.000000 0.223E-08 -153.9890019477 0.000000 0.177E-07 + 9 -154.1407641216 0.000000 0.566E-09 -153.9890019890 0.000000 0.407E-08 + 10 -154.1407641228 0.000000 0.106E-09 -153.9890019986 0.000000 0.890E-09 + 11 -154.1407641231 0.000000 0.190E-10 -153.9890020005 0.000000 0.161E-09 + 12 -154.1407641232 -0.000000 0.276E-11 -153.9890020009 0.000000 0.314E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.442753 GB ] [ VIRT MEM : 10.802948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.994437 s ] [ CPU TIME: 34324.669292 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.601189 GB ] [ VIRT MEM : 9.887409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.091244 s ] [ CPU TIME: 34330.409780 s ] <<<<< .. + +* Energy of state 1 -154.1407641231649 +* S^2 of state 1 -0.6213062737430172E-12 +* Energy of state 2 -153.9890020008827 +* S^2 of state 2 0.2231398337154558E-10 +* Saved determinants 818523 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.020634 + +.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.985309 s ] [ CPU TIME: 34519.047375 s ] <<<<< .. + +* Number of generators 812234 + +.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.987526 s ] [ CPU TIME: 34519.206984 s ] <<<<< .. + +* Number of selectors 812234 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 +* PT2 Energy denominator -154.1407641231649 +* PT2 Energy denominator -153.9890020008827 + +.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.644681 s ] [ CPU TIME: 34563.141748 s ] <<<<< .. + +* Number of generators 802030 + +.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.646875 s ] [ CPU TIME: 34563.301300 s ] <<<<< .. + +* Number of selectors 802030 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 865670 +* Number of fragmented tasks 4931 +* Number of threads for PT2 72 +* Memory (Gb) 9.003918379917740 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2050373855 0.126E-02 0.3346546644 0.0130262306 51.3171 + 5 -154.2046652851 0.675E-03 0.3330056619 0.0129354746 56.1001 + 6 -154.2048844206 0.607E-03 0.3343370563 0.0129712841 67.4691 + 9 -154.2045087278 0.471E-03 0.3327639990 0.0128743186 69.0031 + 11 -154.2047309624 0.461E-03 0.3342048591 0.0129036472 73.6311 + 12 -154.2045392078 0.424E-03 0.3332050246 0.0128656166 75.5291 + 14 -154.2044964730 0.369E-03 0.3327767278 0.0128647220 80.1022 + 15 -154.2045660936 0.333E-03 0.3330165670 0.0128829942 81.3331 + 19 -154.2046124687 0.276E-03 0.3333894052 0.0128833135 90.1656 + 25 -154.2049271476 0.259E-03 0.3355756554 0.0129307978 93.8331 + 26 -154.2049443194 0.250E-03 0.3355852869 0.0129365831 95.1371 + 27 -154.2051190406 0.314E-03 0.3362548120 0.0129796869 100.8602 + 30 -154.2050475742 0.269E-03 0.3359547274 0.0129630225 106.1591 + 34 -154.2050980687 0.252E-03 0.3363273106 0.0129688139 107.1906 + 35 -154.2050939902 0.242E-03 0.3363583069 0.0129662224 114.0631 + 41 -154.2049554771 0.220E-03 0.3356768468 0.0129380888 122.3221 + 43 -154.2050305375 0.225E-03 0.3360582230 0.0129524722 133.7011 + 50 -154.2051242473 0.208E-03 0.3364449727 0.0129750670 134.8921 + 56 -154.2053223298 0.208E-03 0.3376326282 0.0130098429 138.9983 + 64 -154.2052915090 0.189E-03 0.3376290416 0.0129988996 141.9791 + 73 -154.2051986155 0.168E-03 0.3371690212 0.0129794056 145.1911 + 78 -154.2052036296 0.174E-03 0.3372148460 0.0129803631 150.6341 + 80 -154.2052092850 0.170E-03 0.3372910040 0.0129798420 152.1117 + 86 -154.2051633179 0.165E-03 0.3371143057 0.0129689881 154.0591 + 91 -154.2052132756 0.161E-03 0.3373608577 0.0129800401 155.0681 + 93 -154.2052106627 0.158E-03 0.3373761786 0.0129788219 162.1161 + 105 -154.2053449712 0.153E-03 0.3381562992 0.0130025592 163.3541 + 106 -154.2053661200 0.153E-03 0.3382772729 0.0130061775 170.0242 + 111 -154.2054210061 0.152E-03 0.3385648832 0.0130167900 171.3952 + 125 -154.2054584066 0.143E-03 0.3387618328 0.0130234003 176.6921 + 128 -154.2054237503 0.142E-03 0.3385362273 0.0130180245 187.1281 + 138 -154.2055034548 0.135E-03 0.3389261044 0.0130344497 189.0400 + 142 -154.2054690267 0.133E-03 0.3387208776 0.0130285606 190.5202 + 157 -154.2054624277 0.124E-03 0.3385982256 0.0130302527 196.3513 + 158 -154.2054758145 0.124E-03 0.3386761018 0.0130325379 199.5079 + 182 -154.2054033108 0.113E-03 0.3382195071 0.0130210913 202.6173 + 184 -154.2054092779 0.111E-03 0.3382667470 0.0130216519 210.3511 + 194 -154.2054853772 0.109E-03 0.3386508555 0.0130370340 219.1168 + 229 -154.2055071957 0.985E-04 0.3388218050 0.0130399076 226.4505 + 244 -154.2054971580 0.934E-04 0.3387562081 0.0130385253 232.2875 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.267170 s ] [ CPU TIME: 51218.469014 s ] <<<<< .. + +* Number of generators 805372 + +.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.269278 s ] [ CPU TIME: 51218.618781 s ] <<<<< .. + +* Number of selectors 805372 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 883268 +* Number of fragmented tasks 6191 +* Number of threads for PT2 72 +* Memory (Gb) 9.004083590358496 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0541811971 0.150E-02 0.3410227041 0.0131957091 51.9627 + 4 -154.0537193839 0.973E-03 0.3366551798 0.0131729995 55.7935 + 5 -154.0531487596 0.919E-03 0.3342534316 0.0130311024 59.7365 + 6 -154.0536134281 0.809E-03 0.3362911029 0.0131381877 71.1725 + 8 -154.0541064321 0.679E-03 0.3381694970 0.0132610392 75.9486 + 11 -154.0534419731 0.665E-03 0.3339003692 0.0131542764 81.5915 + 13 -154.0541374715 0.754E-03 0.3375602632 0.0132905039 83.2886 + 14 -154.0540949779 0.698E-03 0.3371483945 0.0132916882 84.7082 + 15 -154.0541368485 0.650E-03 0.3374800876 0.0132954442 87.8465 + 18 -154.0540004744 0.543E-03 0.3365915391 0.0132706451 90.5575 + 19 -154.0538716263 0.530E-03 0.3358709486 0.0132466582 95.6435 + 20 -154.0538982843 0.524E-03 0.3362780348 0.0132430743 102.1656 + 22 -154.0540642872 0.488E-03 0.3374870735 0.0132628664 109.1981 + 27 -154.0539918049 0.402E-03 0.3372560431 0.0132419253 116.1703 + 30 -154.0540443282 0.363E-03 0.3372441534 0.0132627417 117.7067 + 32 -154.0540528129 0.340E-03 0.3372833827 0.0132637220 126.8566 + 34 -154.0540546546 0.342E-03 0.3373080850 0.0132654680 134.7895 + 41 -154.0541941216 0.323E-03 0.3380544869 0.0132929898 138.7505 + 45 -154.0540989766 0.303E-03 0.3375830702 0.0132728011 140.9736 + 47 -154.0540909574 0.301E-03 0.3375898730 0.0132707893 146.8626 + 50 -154.0540902823 0.289E-03 0.3375736331 0.0132707575 151.0485 + 54 -154.0539769275 0.290E-03 0.3370234658 0.0132478024 155.0005 + 55 -154.0539616958 0.292E-03 0.3369399655 0.0132445634 156.6167 + 58 -154.0539545696 0.283E-03 0.3369185854 0.0132426324 162.8596 + 63 -154.0539906020 0.264E-03 0.3371634950 0.0132484025 164.4457 + 69 -154.0539712090 0.245E-03 0.3369803510 0.0132474522 167.8615 + 73 -154.0540067229 0.239E-03 0.3371785577 0.0132545373 171.2508 + 78 -154.0540584445 0.224E-03 0.3372816337 0.0132711638 178.2087 + 82 -154.0540356141 0.213E-03 0.3372100104 0.0132657261 184.7549 + 89 -154.0540990649 0.197E-03 0.3377718405 0.0132716902 187.9756 + 100 -154.0540262397 0.196E-03 0.3373671492 0.0132577302 189.8346 + 107 -154.0539778523 0.190E-03 0.3370451817 0.0132504163 192.3153 + 113 -154.0539349758 0.186E-03 0.3367893163 0.0132427994 194.9945 + 114 -154.0539501187 0.185E-03 0.3368673240 0.0132455980 197.6677 + 115 -154.0539589930 0.181E-03 0.3369819380 0.0132448322 200.3875 + 123 -154.0540120346 0.172E-03 0.3372233031 0.0132567826 201.5297 + 126 -154.0540285933 0.171E-03 0.3373489083 0.0132585568 204.2885 + 128 -154.0540129815 0.166E-03 0.3372668986 0.0132556901 210.7223 + 137 -154.0540396029 0.161E-03 0.3375018024 0.0132578026 212.5175 + 143 -154.0540382386 0.156E-03 0.3374964564 0.0132569472 214.5125 + 148 -154.0540625445 0.151E-03 0.3376515766 0.0132608582 218.1085 + 149 -154.0540726658 0.149E-03 0.3377159170 0.0132624147 219.7896 + 154 -154.0540613480 0.146E-03 0.3377018510 0.0132590585 223.7339 + 160 -154.0540873011 0.142E-03 0.3378371260 0.0132641175 229.4495 + 168 -154.0540818088 0.138E-03 0.3378195023 0.0132627855 232.7785 + 172 -154.0540977211 0.136E-03 0.3379322378 0.0132651723 240.2792 + 186 -154.0541210064 0.129E-03 0.3381423649 0.0132672244 248.8786 + 187 -154.0541421924 0.130E-03 0.3382733182 0.0132707839 251.8013 + 203 -154.0541164772 0.122E-03 0.3382115496 0.0132635806 253.3415 + 218 -154.0541845102 0.119E-03 0.3385686197 0.0132766103 254.4258 + 229 -154.0541868544 0.116E-03 0.3386372196 0.0132754231 260.6661 + 235 -154.0541871121 0.114E-03 0.3386238716 0.0132760517 266.3315 + 255 -154.0542260911 0.110E-03 0.3388533077 0.0132832233 270.4087 + 257 -154.0542430462 0.108E-03 0.3389330276 0.0132870907 272.6246 + 266 -154.0542681741 0.106E-03 0.3390149277 0.0132938865 279.0862 + 277 -154.0542541580 0.105E-03 0.3389340265 0.0132913348 280.4573 + 288 -154.0542354624 0.102E-03 0.3388097890 0.0132888207 287.6079 +========== ================= =========== =============== =============== ================= + n_d = 1157566 + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.020634 + +.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1040.803513 s ] [ CPU TIME: 71831.686803 s ] <<<<< .. + +* Number of generators 812234 + +.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1040.805586 s ] [ CPU TIME: 71831.834198 s ] <<<<< .. + +* Number of selectors 812234 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.059211 +* Correlation ratio 0.8855873084947101 + +Summary at N_det = 818523 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14076412 -153.98900200 +# Excit. (au) 0.00000000 0.15176212 +# Excit. (eV) 0.00000000 4.12965930 +# PT2 -0.06472443 0.00008968 -0.06525053 0.00010161 +# rPT2 -0.06389146 0.00008853 -0.06439460 0.00010028 +# +# E+PT2 -154.20548856 0.00008968 -154.05425253 0.00010161 +# E+rPT2 -154.20465558 0.00008853 -154.05339660 0.00010028 +# Excit. (au) 0.00000000 0.00012683 0.15123602 0.00013553 +# Excit. (eV) 0.00000000 0.00345121 4.11534346 0.00368787 +# ============ ============================= ============================= + + N_det = 818523 + N_states = 2 + N_sop = 64735 + + * State 1 + < S^2 > = -6.213062737430172E-013 + E = -154.140764123165 + Variance = 0.338692443430144 + PT norm = 0.114181289302900 + PT2 = -6.472443224320459E-002 + rPT2 = -6.389145589559084E-002 + E+PT2 = -154.205488555408 +/- 8.968200915186399E-005 + E+rPT2 = -154.204655579060 +/- 8.852783923733645E-005 + + * State 2 + < S^2 > = 2.231398337154558E-011 + E = -153.989002000883 + Variance = 0.338908155805463 + PT norm = 0.115290565144599 + PT2 = -6.525052957367138E-002 + rPT2 = -6.439460203487023E-002 + E+PT2 = -154.054252530456 +/- 1.016103558313873E-004 + E+rPT2 = -154.053396602918 +/- 1.002774762003451E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151762122282207 4.12965930454783 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151236024951740 4.11534346141656 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151258976142941 4.11596799538371 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.141410684403 + Vee = 148.953120705161 + Vecp = 0.000000000000000E+000 + T = 154.208954219462 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.498912244998 + Vee = 148.430415078078 + Vecp = 0.000000000000000E+000 + T = 154.240923529421 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0708 -154.21700001 + -0.0813 -154.21216693 + -0.0972 -154.21296599 + -0.1248 -154.21177900 + -0.1650 -154.21147859 + -0.2309 -154.21093153 + -0.3106 -154.21022701 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0708 -154.06111224 0.15588778 4.24192410 + -0.0804 -154.06085977 0.15130716 4.11727904 + -0.0962 -154.06312235 0.14984364 4.07745469 + -0.1312 -154.06311150 0.14866750 4.04545038 + -0.1999 -154.06126698 0.15021161 4.08746763 + -0.2572 -154.06047082 0.15046071 4.09424604 + -0.3034 -154.06018178 0.15004524 4.08294049 + =========== =================== =================== =================== + +* Number of unique beta determinants 212022 +* Number of unique alpha determinants 212022 + +.. >>>>> [ RES MEM : 3.818684 GB ] [ VIRT MEM : 10.370502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.887631 s ] [ CPU TIME: 73427.981841 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1973197 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.243330936878920 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1400292348 0.000575 0.208E-02 -153.9885866505 0.000185 0.185E-02 + 2 -154.1474289015 0.000041 0.288E-03 -153.9953177745 0.000011 0.301E-03 + 3 -154.1477117711 0.000006 0.395E-04 -153.9955669723 0.000002 0.404E-04 + 4 -154.1477720708 0.000001 0.424E-05 -153.9956269793 0.000001 0.769E-05 + 5 -154.1477827959 0.000000 0.747E-06 -153.9956420709 0.000000 0.253E-05 + 6 -154.1477844944 0.000000 0.112E-06 -153.9956463759 0.000000 0.411E-06 + 7 -154.1477847896 0.000000 0.231E-07 -153.9956473853 0.000000 0.769E-07 + 8 -154.1477848486 0.000000 0.476E-08 -153.9956476020 0.000000 0.185E-07 + 9 -154.1477848607 0.000000 0.107E-08 -153.9956476471 0.000000 0.460E-08 + 10 -154.1477848633 0.000000 0.231E-09 -153.9956476581 0.000000 0.126E-08 + 11 -154.1477848639 0.000000 0.516E-10 -153.9956476612 0.000000 0.339E-09 + 12 -154.1477848640 0.000000 0.101E-10 -153.9956476620 0.000000 0.759E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.864067 GB ] [ VIRT MEM : 12.592537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1318.862383 s ] [ CPU TIME: 90529.977659 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.835415 GB ] [ VIRT MEM : 10.386471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1319.087822 s ] [ CPU TIME: 90536.878100 s ] <<<<< .. + +* Energy of state 1 -154.1477848640116 +* S^2 of state 1 0.4333034855921179E-10 +* Energy of state 2 -153.9956476619820 +* S^2 of state 2 0.6427252396438096E-09 +* Saved determinants 1973197 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.062562 + +.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.693521 s ] [ CPU TIME: 90946.083301 s ] <<<<< .. + +* Number of generators 1955077 + +.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.698117 s ] [ CPU TIME: 90946.409165 s ] <<<<< .. + +* Number of selectors 1955077 +* Number of comb teeth 100 +* pt2_n_tasks_max 196 +* PT2 Energy denominator -154.1477848640116 +* PT2 Energy denominator -153.9956476619820 + +.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1352.484073 s ] [ CPU TIME: 91038.820005 s ] <<<<< .. + +* Number of generators 1930178 + +.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1352.488671 s ] [ CPU TIME: 91039.145761 s ] <<<<< .. + +* Number of selectors 1930178 +* Number of comb teeth 100 +* pt2_n_tasks_max 194 +* Number of tasks 2053840 +* Number of fragmented tasks 5207 +* Number of threads for PT2 72 +* Memory (Gb) 9.685580916926265 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2065844848 0.332E-04 0.3145559635 0.0115254399 169.1897 + 4 -154.2065772288 0.342E-04 0.3142705530 0.0115479203 176.6808 + 5 -154.2062336262 0.332E-03 0.3127538976 0.0114725653 187.8240 + 6 -154.2058327848 0.487E-03 0.3106835259 0.0113875791 191.4304 + 7 -154.2058885744 0.420E-03 0.3108802120 0.0113991578 201.8145 + 8 -154.2062274637 0.582E-03 0.3126694522 0.0114620296 223.3643 + 12 -154.2057247394 0.484E-03 0.3104646651 0.0113511827 238.1239 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1598.520564 s ] [ CPU TIME: 108163.234937 s ] <<<<< .. + +* Number of generators 1934045 + +.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1598.525204 s ] [ CPU TIME: 108163.564402 s ] <<<<< .. + +* Number of selectors 1934045 +* Number of comb teeth 100 +* pt2_n_tasks_max 194 +* Number of tasks 2085102 +* Number of fragmented tasks 6600 +* Number of threads for PT2 72 +* Memory (Gb) 9.685772080533207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0539130285 0.899E-03 0.3093509778 0.0115655616 183.4031 + 4 -154.0547823973 0.128E-02 0.3139437279 0.0117389631 186.6783 + 5 -154.0543669214 0.105E-02 0.3121815214 0.0116351148 198.2631 + 6 -154.0547870449 0.968E-03 0.3142240948 0.0117204528 214.1132 + 7 -154.0543444985 0.828E-03 0.3113948268 0.0116517126 229.6741 + 9 -154.0542496838 0.647E-03 0.3115508738 0.0116175856 247.2671 + 11 -154.0548828370 0.656E-03 0.3147593735 0.0117476530 248.5511 + 12 -154.0546372451 0.615E-03 0.3137949839 0.0116876899 251.5331 + 14 -154.0547957663 0.573E-03 0.3148151411 0.0117103357 270.3221 + 18 -154.0548891426 0.499E-03 0.3158072333 0.0117099257 310.7401 + 20 -154.0548741994 0.467E-03 0.3157839290 0.0117052846 325.0271 + 28 -154.0551581160 0.403E-03 0.3174577221 0.0117548262 362.0764 + 32 -154.0551729298 0.350E-03 0.3173585960 0.0117637980 400.8881 + 42 -154.0550201295 0.312E-03 0.3165046811 0.0117362208 425.7971 + 48 -154.0549414306 0.289E-03 0.3158567902 0.0117281576 455.4934 + 69 -154.0549354187 0.241E-03 0.3155678349 0.0117359525 456.7991 + 85 -154.0551200464 0.224E-03 0.3168222945 0.0117619738 466.4482 + 86 -154.0551398177 0.222E-03 0.3169142157 0.0117663509 470.7168 + 89 -154.0551720064 0.218E-03 0.3171124802 0.0117716835 481.7711 + 97 -154.0551384783 0.206E-03 0.3168916047 0.0117667192 507.9871 + 113 -154.0550992256 0.182E-03 0.3167987377 0.0117558361 509.4801 + 120 -154.0550337946 0.177E-03 0.3164768502 0.0117417640 513.1147 + 123 -154.0550542783 0.177E-03 0.3166327674 0.0117442911 516.9871 + 124 -154.0550502959 0.176E-03 0.3166330334 0.0117427817 529.8597 + 126 -154.0550612269 0.176E-03 0.3166591699 0.0117458225 544.8051 + 131 -154.0550517177 0.171E-03 0.3165938426 0.0117448291 554.8021 + 139 -154.0551186095 0.165E-03 0.3169667933 0.0117572448 565.8602 + 146 -154.0551438936 0.160E-03 0.3170637988 0.0117631523 567.2941 + 149 -154.0551688180 0.159E-03 0.3171787993 0.0117682689 586.8679 + 168 -154.0551552491 0.148E-03 0.3170893587 0.0117664279 588.5982 + 171 -154.0551556413 0.145E-03 0.3170904005 0.0117664781 594.2641 + 172 -154.0551588314 0.145E-03 0.3171256837 0.0117665190 608.4921 + 182 -154.0551902748 0.137E-03 0.3172543670 0.0117737956 610.2421 + 189 -154.0552171723 0.135E-03 0.3174814633 0.0117759300 614.2003 + 192 -154.0552506202 0.137E-03 0.3176687636 0.0117819677 615.7312 + 193 -154.0552358252 0.137E-03 0.3175878928 0.0117791078 642.2596 + 224 -154.0552133369 0.126E-03 0.3174179673 0.0117765453 648.6509 + 226 -154.0552048953 0.127E-03 0.3173381741 0.0117758704 650.7861 + 229 -154.0552126704 0.126E-03 0.3173858615 0.0117771838 652.5941 + 231 -154.0552060216 0.125E-03 0.3173580921 0.0117757292 659.5513 + 235 -154.0552016613 0.123E-03 0.3173294248 0.0117749211 665.5573 + 236 -154.0552013848 0.123E-03 0.3173162008 0.0117752625 674.9002 + 251 -154.0551970096 0.119E-03 0.3172530362 0.0117757401 679.8912 + 252 -154.0552051436 0.117E-03 0.3172737719 0.0117780571 687.6742 + 266 -154.0552265557 0.113E-03 0.3174031905 0.0117819568 693.3541 + 281 -154.0552527779 0.109E-03 0.3175567778 0.0117867803 708.3281 + 288 -154.0552482737 0.107E-03 0.3175454264 0.0117855116 712.1901 + 300 -154.0552818745 0.103E-03 0.3177111241 0.0117925519 722.3700 + 312 -154.0552580220 0.103E-03 0.3175599094 0.0117889033 732.2012 + 322 -154.0552308807 0.101E-03 0.3174149012 0.0117836250 734.3070 +========== ================= =========== =============== =============== ================= + n_d = 2790521 + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.062562 + +.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2342.106426 s ] [ CPU TIME: 160490.255795 s ] <<<<< .. + +* Number of generators 1955077 + +.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2342.111133 s ] [ CPU TIME: 160490.594325 s ] <<<<< .. + +* Number of selectors 1955077 +* Number of comb teeth 100 +* pt2_n_tasks_max 196 + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.159871 +* Correlation ratio 0.8979683693278793 + +Summary at N_det = 1973197 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14778486 -153.99564766 +# Excit. (au) 0.00000000 0.15213720 +# Excit. (eV) 0.00000000 4.13986575 +# PT2 -0.05763276 0.00040237 -0.05957009 0.00009881 +# rPT2 -0.05698964 0.00039788 -0.05887647 0.00009766 +# +# E+PT2 -154.20541763 0.00040237 -154.05521775 0.00009881 +# E+rPT2 -154.20477450 0.00039788 -154.05452413 0.00009766 +# Excit. (au) 0.00000000 0.00056903 0.15019988 0.00041432 +# Excit. (eV) 0.00000000 0.01548415 4.08714841 0.01127424 +# ============ ============================= ============================= + + N_det = 1973197 + N_states = 2 + N_sop = 116180 + + * State 1 + < S^2 > = 4.333034855921179E-011 + E = -154.147784864012 + Variance = 0.309107856859614 + PT norm = 0.106230655708375 + PT2 = -5.763276168784504E-002 + rPT2 = -5.698963636487498E-002 + E+PT2 = -154.205417625699 +/- 4.023661304788980E-004 + E+rPT2 = -154.204774500376 +/- 3.978761175064496E-004 + + * State 2 + < S^2 > = 6.427252396438096E-010 + E = -153.995647661982 + Variance = 0.317354434807926 + PT norm = 0.108539892646634 + PT2 = -5.957008752121475E-002 + rPT2 = -5.887646923636403E-002 + E+PT2 = -154.055217749503 +/- 9.880733442692106E-005 + E+rPT2 = -154.054524131218 +/- 9.765684805552761E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152137202029621 4.13986574832683 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150199876196252 4.08714840665156 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150250369158130 4.08852239066482 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.140313083027 + Vee = 148.931812559582 + Vecp = 0.000000000000000E+000 + T = 154.222144022818 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.519599723262 + Vee = 148.426460512291 + Vecp = 0.000000000000000E+000 + T = 154.258919912373 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0639 -154.20575646 + -0.0708 -154.21097728 + -0.0813 -154.21078727 + -0.0972 -154.21197770 + -0.1248 -154.21145393 + -0.1650 -154.21131923 + -0.2309 -154.21089761 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0644 -154.06655445 0.13920201 3.78788106 + -0.0708 -154.06374202 0.14723527 4.00647731 + -0.0804 -154.06227914 0.14850813 4.04111357 + -0.0962 -154.06332563 0.14865207 4.04503043 + -0.1312 -154.06321374 0.14824019 4.03382254 + -0.1999 -154.06155030 0.14976894 4.07542191 + -0.2572 -154.06078514 0.15011246 4.08476978 + =========== =================== =================== =================== + +* Number of unique beta determinants 454205 +* Number of unique alpha determinants 454205 + +.. >>>>> [ RES MEM : 4.496624 GB ] [ VIRT MEM : 11.558491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2443.492256 s ] [ CPU TIME: 167496.777908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4759754 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.654318325221539 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1474790726 0.000104 0.130E-02 -153.9951579744 0.000170 0.131E-02 + 2 -154.1526376821 0.000007 0.150E-03 -154.0002167655 0.000013 0.141E-03 + 3 -154.1528039632 0.000001 0.219E-04 -154.0003880919 0.000003 0.267E-04 + 4 -154.1528362154 0.000000 0.177E-05 -154.0004226407 0.000001 0.379E-05 + 5 -154.1528410334 0.000000 0.358E-06 -154.0004301037 0.000000 0.117E-05 + 6 -154.1528418497 0.000000 0.568E-07 -154.0004318571 0.000000 0.173E-06 + 7 -154.1528420078 0.000000 0.120E-07 -154.0004322692 0.000000 0.320E-07 + 8 -154.1528420391 0.000000 0.278E-08 -154.0004323530 0.000000 0.810E-08 + 9 -154.1528420458 0.000000 0.685E-09 -154.0004323725 0.000000 0.267E-08 + 10 -154.1528420475 0.000000 0.146E-09 -154.0004323786 0.000000 0.911E-09 + 11 -154.1528420478 0.000000 0.293E-10 -154.0004323809 0.000000 0.265E-09 + 12 -154.1528420479 0.000000 0.551E-11 -154.0004323815 0.000000 0.629E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.920399 GB ] [ VIRT MEM : 17.390572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3656.193994 s ] [ CPU TIME: 248881.086429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.884731 GB ] [ VIRT MEM : 11.928642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3656.726761 s ] [ CPU TIME: 248888.094202 s ] <<<<< .. + +* Energy of state 1 -154.1528420479208 +* S^2 of state 1 0.3749674388778092E-11 +* Energy of state 2 -154.0004323814949 +* S^2 of state 2 0.3922950101777742E-09 +* Saved determinants 4759754 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.161950 + +.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3733.618811 s ] [ CPU TIME: 249802.948027 s ] <<<<< .. + +* Number of generators 4703675 + +.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3733.629328 s ] [ CPU TIME: 249803.703915 s ] <<<<< .. + +* Number of selectors 4703675 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1528420479208 +* PT2 Energy denominator -154.0004323814949 + +.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3737.584064 s ] [ CPU TIME: 249966.856012 s ] <<<<< .. + +* Number of generators 4631147 + +.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3737.593909 s ] [ CPU TIME: 249966.865780 s ] <<<<< .. + +* Number of selectors 4631147 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4854938 +* Number of fragmented tasks 5437 +* Number of threads for PT2 72 +* Memory (Gb) 10.41362273950130 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2075325355 0.180E-02 0.2973959673 0.0105286562 386.4247 + 4 -154.2068252725 0.133E-02 0.2936073332 0.0103883837 422.7664 + 5 -154.2064801811 0.105E-02 0.2913888881 0.0103457013 507.5322 + 6 -154.2060991075 0.100E-02 0.2894282589 0.0102643912 511.0251 + 7 -154.2053730512 0.116E-02 0.2861202890 0.0101078844 591.1463 + 8 -154.2053514408 0.997E-03 0.2861647192 0.0100941650 647.1459 + 12 -154.2054470248 0.660E-03 0.2875803187 0.0100838738 674.1983 + 15 -154.2061061172 0.656E-03 0.2914900154 0.0102003579 743.9033 + 18 -154.2060912269 0.591E-03 0.2912640990 0.0102052324 745.8800 + 19 -154.2061628986 0.563E-03 0.2917027153 0.0102170850 758.6405 + 20 -154.2061959563 0.535E-03 0.2917421702 0.0102284368 830.8864 + 27 -154.2060698514 0.431E-03 0.2912765132 0.0102030493 851.8366 + 28 -154.2060508648 0.403E-03 0.2911799642 0.0101985460 868.8113 + 31 -154.2062197864 0.398E-03 0.2921578723 0.0102285451 922.7925 + 32 -154.2062680678 0.389E-03 0.2924690692 0.0102356343 932.0428 + 33 -154.2063134851 0.379E-03 0.2927622016 0.0102425797 947.7388 + 40 -154.2062785677 0.318E-03 0.2926077806 0.0102330004 953.8764 + 42 -154.2062753592 0.308E-03 0.2924916708 0.0102352164 1042.3913 + 48 -154.2062793901 0.277E-03 0.2926145402 0.0102323613 1056.6226 + 69 -154.2063952091 0.224E-03 0.2932080588 0.0102571070 1096.0032 + 74 -154.2063824749 0.215E-03 0.2930777431 0.0102568596 1098.1854 + 80 -154.2063491043 0.198E-03 0.2929104774 0.0102502950 1113.3222 + 82 -154.2063266871 0.194E-03 0.2927440828 0.0102472401 1118.8878 + 85 -154.2063405377 0.189E-03 0.2928633572 0.0102484196 1137.9199 + 86 -154.2063361893 0.193E-03 0.2928059470 0.0102483455 1142.4252 + 87 -154.2063428256 0.191E-03 0.2928313653 0.0102497562 1151.3672 + 93 -154.2063405476 0.181E-03 0.2927860240 0.0102504404 1176.8694 + 105 -154.2063251975 0.169E-03 0.2929065280 0.0102412070 1213.4658 + 114 -154.2062915702 0.161E-03 0.2927103715 0.0102352627 1224.3533 + 118 -154.2063271044 0.160E-03 0.2928864146 0.0102422558 1250.0766 + 120 -154.2063240183 0.161E-03 0.2928685372 0.0102417326 1263.3493 + 124 -154.2062735355 0.155E-03 0.2926022053 0.0102320373 1266.8917 + 125 -154.2063154137 0.160E-03 0.2927991338 0.0102408560 1271.1583 + 128 -154.2063146540 0.156E-03 0.2928157615 0.0102402440 1274.2443 + 131 -154.2063374023 0.162E-03 0.2929263005 0.0102449569 1281.8237 + 134 -154.2063785506 0.161E-03 0.2931391667 0.0102531554 1310.9410 + 146 -154.2063661951 0.157E-03 0.2929742859 0.0102535645 1314.7375 + 147 -154.2063616580 0.156E-03 0.2929722850 0.0102520063 1316.8299 + 149 -154.2063783433 0.154E-03 0.2930719451 0.0102548303 1323.0021 + 151 -154.2063784343 0.154E-03 0.2930334847 0.0102559842 1328.1312 + 154 -154.2063815075 0.151E-03 0.2930449376 0.0102566216 1347.1912 + 155 -154.2063849815 0.150E-03 0.2930511665 0.0102577964 1370.9062 + 157 -154.2063911862 0.148E-03 0.2930642779 0.0102593982 1374.0881 + 160 -154.2063696085 0.146E-03 0.2929242720 0.0102559249 1383.7363 + 167 -154.2063421578 0.147E-03 0.2926894895 0.0102532221 1386.4974 + 172 -154.2063793338 0.145E-03 0.2929496513 0.0102583863 1392.9211 + 173 -154.2063858719 0.144E-03 0.2929778076 0.0102598423 1407.9765 + 175 -154.2063893450 0.144E-03 0.2929894329 0.0102607331 1426.7262 + 181 -154.2064047578 0.140E-03 0.2930928375 0.0102631014 1436.6312 + 186 -154.2064504526 0.137E-03 0.2933156103 0.0102726535 1442.8931 + 194 -154.2064525389 0.132E-03 0.2932930816 0.0102739541 1466.9453 + 201 -154.2064722634 0.128E-03 0.2934025160 0.0102775470 1477.2726 + 203 -154.2064974928 0.127E-03 0.2935320952 0.0102826453 1479.6053 + 215 -154.2064244636 0.124E-03 0.2931727212 0.0102678489 1492.1334 + 221 -154.2064168827 0.122E-03 0.2930996673 0.0102672157 1533.3479 + 245 -154.2064042552 0.111E-03 0.2929877259 0.0102660802 1536.2967 + 248 -154.2063874105 0.109E-03 0.2928612250 0.0102637809 1537.3923 + 250 -154.2063945988 0.108E-03 0.2929163594 0.0102646500 1553.9860 + 251 -154.2063848069 0.108E-03 0.2928515371 0.0102631258 1555.2432 + 258 -154.2063796858 0.108E-03 0.2928409081 0.0102616596 1592.3704 + 276 -154.2063505278 0.105E-03 0.2926918636 0.0102557340 1599.8212 + 277 -154.2063454804 0.104E-03 0.2926615742 0.0102548407 1616.1534 + 292 -154.2063639828 0.101E-03 0.2927783460 0.0102578978 1619.9819 + 299 -154.2063314497 0.987E-04 0.2926120416 0.0102514851 1625.6028 + 310 -154.2063450406 0.986E-04 0.2926803702 0.0102541085 1640.1638 + 328 -154.2062875463 0.940E-04 0.2923821540 0.0102428404 1645.7041 + 331 -154.2062940329 0.935E-04 0.2924133914 0.0102442191 1656.4191 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5412.018822 s ] [ CPU TIME: 366401.920494 s ] <<<<< .. + +* Number of generators 4653649 + +.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5412.029043 s ] [ CPU TIME: 366401.930637 s ] <<<<< .. + +* Number of selectors 4653649 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4923831 +* Number of fragmented tasks 6899 +* Number of threads for PT2 72 +* Memory (Gb) 10.41473511692137 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0559030717 0.208E-03 0.2995029067 0.0107990882 489.1357 + 5 -154.0550300023 0.574E-03 0.2949556990 0.0106186303 503.3086 + 6 -154.0547348590 0.694E-03 0.2932869575 0.0105677892 549.9398 + 7 -154.0549662090 0.654E-03 0.2944360044 0.0106167829 595.9366 + 8 -154.0548221913 0.583E-03 0.2935702290 0.0105942855 614.8221 + 9 -154.0550682598 0.559E-03 0.2959669531 0.0106080005 729.9663 + 12 -154.0551286300 0.450E-03 0.2962729171 0.0106230060 745.7746 + 14 -154.0551021160 0.382E-03 0.2966952686 0.0105980133 783.9646 + 15 -154.0552065577 0.353E-03 0.2973865366 0.0106132891 800.8610 + 19 -154.0550386497 0.360E-03 0.2966402696 0.0105748136 843.2886 + 20 -154.0548914779 0.327E-03 0.2957333252 0.0105498941 887.8714 + 27 -154.0544428727 0.347E-03 0.2925851529 0.0104891126 981.4668 + 30 -154.0546274222 0.354E-03 0.2937989404 0.0105166975 1018.4394 + 33 -154.0546921722 0.334E-03 0.2941552479 0.0105290660 1039.5819 + 34 -154.0547593769 0.325E-03 0.2944990700 0.0105424834 1060.9326 + 40 -154.0547932111 0.290E-03 0.2946714628 0.0105491366 1155.8363 + 45 -154.0548029281 0.256E-03 0.2946816783 0.0105520053 1158.0895 + 47 -154.0548105620 0.250E-03 0.2946431173 0.0105573470 1189.4116 + 50 -154.0547772089 0.233E-03 0.2945321510 0.0105487811 1200.8626 + 53 -154.0548217485 0.226E-03 0.2948375778 0.0105551459 1215.0268 + 58 -154.0549489129 0.227E-03 0.2956302912 0.0105768241 1268.7154 + 60 -154.0549545791 0.219E-03 0.2958096337 0.0105728959 1295.3627 + 85 -154.0550324833 0.198E-03 0.2959130489 0.0105977507 1299.0511 + 86 -154.0550247005 0.196E-03 0.2959040951 0.0105950181 1308.4496 + 87 -154.0550462635 0.194E-03 0.2959984276 0.0105996075 1319.1337 + 91 -154.0550103079 0.193E-03 0.2958205540 0.0105927458 1321.6199 + 92 -154.0550224816 0.192E-03 0.2958570622 0.0105960120 1326.9267 + 93 -154.0550522666 0.191E-03 0.2960329653 0.0106008105 1330.8631 + 95 -154.0550850501 0.188E-03 0.2962219949 0.0106065761 1351.9815 + 100 -154.0551246155 0.183E-03 0.2964238856 0.0106140496 1364.9684 + 104 -154.0551821667 0.179E-03 0.2967874853 0.0106232180 1386.0070 + 111 -154.0551952096 0.170E-03 0.2968281894 0.0106260450 1395.0207 + 114 -154.0551965939 0.169E-03 0.2968412402 0.0106259646 1396.4806 + 115 -154.0551685329 0.169E-03 0.2966844354 0.0106208232 1411.2497 + 116 -154.0551752748 0.168E-03 0.2967669469 0.0106206207 1416.2597 + 120 -154.0552224564 0.169E-03 0.2969645781 0.0106306876 1437.4021 + 124 -154.0552233776 0.171E-03 0.2969015129 0.0106330390 1442.1536 + 126 -154.0552476978 0.168E-03 0.2970328905 0.0106380535 1468.9819 + 128 -154.0552904251 0.169E-03 0.2972513631 0.0106464190 1474.9529 + 131 -154.0552761426 0.166E-03 0.2972001069 0.0106433812 1487.5863 + 137 -154.0552625737 0.164E-03 0.2971557867 0.0106399022 1506.5685 + 140 -154.0552416961 0.161E-03 0.2970566342 0.0106354824 1516.5358 + 143 -154.0552250708 0.159E-03 0.2969468076 0.0106330132 1523.0167 + 145 -154.0552557200 0.158E-03 0.2971042281 0.0106389732 1531.4498 + 153 -154.0553394301 0.158E-03 0.2975035730 0.0106566676 1571.5182 + 154 -154.0553665070 0.160E-03 0.2976365449 0.0106620785 1581.7446 + 156 -154.0553955790 0.159E-03 0.2978549136 0.0106658469 1583.3628 + 160 -154.0553672142 0.158E-03 0.2976890103 0.0106608546 1584.7910 + 163 -154.0554125913 0.158E-03 0.2979011862 0.0106707348 1595.4716 + 168 -154.0553595358 0.154E-03 0.2976208761 0.0106606998 1612.1778 + 171 -154.0553745890 0.151E-03 0.2976944458 0.0106637119 1627.1000 + 172 -154.0553619332 0.151E-03 0.2976360148 0.0106609151 1631.5926 + 175 -154.0553291415 0.150E-03 0.2974468092 0.0106549221 1634.3248 + 176 -154.0553181309 0.149E-03 0.2973975571 0.0106525309 1635.6819 + 180 -154.0553273807 0.148E-03 0.2974181092 0.0106550405 1636.9838 + 182 -154.0553189429 0.148E-03 0.2973793785 0.0106531695 1667.1876 + 189 -154.0553517611 0.143E-03 0.2975712151 0.0106589133 1685.2580 + 190 -154.0553596753 0.142E-03 0.2975989973 0.0106609431 1712.2297 + 201 -154.0553657772 0.141E-03 0.2976458551 0.0106617950 1718.0584 + 207 -154.0553515082 0.137E-03 0.2975586380 0.0106590897 1723.2399 + 208 -154.0553519670 0.137E-03 0.2975664782 0.0106589623 1724.4075 + 216 -154.0553714240 0.133E-03 0.2976560154 0.0106632027 1736.9371 + 221 -154.0554066284 0.132E-03 0.2978330033 0.0106702888 1752.7754 + 224 -154.0553930472 0.131E-03 0.2977720220 0.0106673897 1774.2346 + 231 -154.0554095783 0.128E-03 0.2978807994 0.0106699233 1787.7859 + 248 -154.0554307862 0.124E-03 0.2979631908 0.0106753686 1798.0382 + 255 -154.0554183378 0.124E-03 0.2978785288 0.0106733154 1803.4217 + 258 -154.0554287683 0.123E-03 0.2979473598 0.0106749233 1813.4673 + 259 -154.0554219993 0.123E-03 0.2979211618 0.0106733540 1828.1973 + 264 -154.0554072461 0.121E-03 0.2978239532 0.0106709786 1852.5498 + 266 -154.0554059110 0.120E-03 0.2978146846 0.0106706878 1862.6880 + 280 -154.0554186170 0.116E-03 0.2978930041 0.0106726565 1869.0495 + 287 -154.0554145249 0.114E-03 0.2978587465 0.0106724379 1879.1235 + 290 -154.0554098136 0.113E-03 0.2978301150 0.0106716419 1912.7557 + 307 -154.0553887541 0.109E-03 0.2976998835 0.0106679394 1928.9596 + 308 -154.0553946075 0.109E-03 0.2977163725 0.0106694916 1944.3961 + 329 -154.0554072680 0.106E-03 0.2977085608 0.0106740861 1947.7366 + 335 -154.0554109978 0.104E-03 0.2977144500 0.0106752092 1967.6924 + 351 -154.0553853818 0.100E-03 0.2975829885 0.0106700551 1977.2761 +========== ================= =========== =============== =============== ================= + n_d = 6731308 + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.161950 + +.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7411.688712 s ] [ CPU TIME: 505357.623255 s ] <<<<< .. + +* Number of generators 4703675 + +.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7411.699013 s ] [ CPU TIME: 505357.633477 s ] <<<<< .. + +* Number of selectors 4703675 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228472 +* Correlation ratio 0.9054374024892077 + +Summary at N_det = 4759754 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15284205 -154.00043238 +# Excit. (au) 0.00000000 0.15240967 +# Excit. (eV) 0.00000000 4.14727989 +# PT2 -0.05345232 0.00009072 -0.05495069 0.00009839 +# rPT2 -0.05291028 0.00008980 -0.05437056 0.00009736 +# +# E+PT2 -154.20629437 0.00009072 -154.05538308 0.00009839 +# E+rPT2 -154.20575233 0.00008980 -154.05480294 0.00009736 +# Excit. (au) 0.00000000 0.00012830 0.15091129 0.00013383 +# Excit. (eV) 0.00000000 0.00349112 4.10650697 0.00364181 +# ============ ============================= ============================= + + N_det = 4759754 + N_states = 2 + N_sop = 205734 + + * State 1 + < S^2 > = 3.749674388778092E-012 + E = -154.152842047921 + Variance = 0.292407588735805 + PT norm = 0.101214608604553 + PT2 = -5.345231769678858E-002 + rPT2 = -5.291028374498827E-002 + E+PT2 = -154.206294365618 +/- 9.071927143806503E-005 + E+rPT2 = -154.205752331666 +/- 8.979933143694186E-005 + + * State 2 + < S^2 > = 3.922950101777742E-010 + E = -154.000432381495 + Variance = 0.297556411708100 + PT norm = 0.103295854726164 + PT2 = -5.495069428915375E-002 + rPT2 = -5.437055860182530E-002 + E+PT2 = -154.055383075784 +/- 9.839499779362040E-005 + E+rPT2 = -154.054802940097 +/- 9.735620382726371E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152409666425854 4.14727988508335 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150911289833488 4.10650696531045 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150949391569014 4.10754376674856 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.144130492783 + Vee = 148.918980917231 + Vecp = 0.000000000000000E+000 + T = 154.233735891016 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.531558643520 + Vee = 148.421452483032 + Vecp = 0.000000000000000E+000 + T = 154.271102142378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0570 -154.21843506 + -0.0639 -154.21034214 + -0.0708 -154.21200061 + -0.0813 -154.21144746 + -0.0972 -154.21213421 + -0.1248 -154.21163296 + -0.1650 -154.21145574 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0589 -154.05816719 0.16026788 4.36111274 + -0.0644 -154.06268876 0.14765338 4.01785472 + -0.0708 -154.06255633 0.14944429 4.06658775 + -0.0804 -154.06199906 0.14944839 4.06669951 + -0.0962 -154.06294865 0.14918557 4.05954759 + -0.1312 -154.06303083 0.14860212 4.04367131 + -0.1999 -154.06162302 0.14983272 4.07715754 + =========== =================== =================== =================== + +* Number of unique beta determinants 879382 +* Number of unique alpha determinants 879382 + +.. >>>>> [ RES MEM : 8.030396 GB ] [ VIRT MEM : 15.785454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7934.275566 s ] [ CPU TIME: 541494.749994 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 11457399 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.79279638454318 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1524487822 0.000163 0.134E-02 -153.9999728128 0.000213 0.147E-02 + 2 -154.1580740035 0.000011 0.157E-03 -154.0061256757 0.000014 0.184E-03 + 3 -154.1582344343 0.000002 0.204E-04 -154.0063133537 0.000003 0.283E-04 + 4 -154.1582622143 0.000000 0.137E-05 -154.0063471685 0.000001 0.285E-05 + 5 -154.1582657931 0.000000 0.309E-06 -154.0063529775 0.000000 0.105E-05 + 6 -154.1582664733 0.000000 0.510E-07 -154.0063548933 0.000000 0.263E-06 + 7 -154.1582666025 0.000000 0.879E-08 -154.0063554953 0.000000 0.576E-07 + 8 -154.1582666255 0.000000 0.189E-08 -154.0063556481 0.000000 0.154E-07 + 9 -154.1582666300 0.000000 0.432E-09 -154.0063556901 0.000000 0.448E-08 + 10 -154.1582666311 0.000000 0.865E-10 -154.0063557016 0.000000 0.109E-08 + 11 -154.1582666313 0.000000 0.171E-10 -154.0063557046 0.000000 0.273E-09 + 12 -154.1582666314 0.000000 0.395E-11 -154.0063557053 0.000000 0.630E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.056953 GB ] [ VIRT MEM : 29.804077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14135.748892 s ] [ CPU TIME: 968506.318651 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.935322 GB ] [ VIRT MEM : 16.657089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14136.980978 s ] [ CPU TIME: 968513.244282 s ] <<<<< .. + +* Energy of state 1 -154.1582666313965 +* S^2 of state 1 0.4353370518665513E-11 +* Energy of state 2 -154.0063557052879 +* S^2 of state 2 0.6049378093083162E-10 +* Saved determinants 11457399 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228410 + +.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14320.914761 s ] [ CPU TIME: 970541.000383 s ] <<<<< .. + +* Number of generators 11326244 + +.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14320.940488 s ] [ CPU TIME: 970542.848656 s ] <<<<< .. + +* Number of selectors 11326244 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1582666313965 +* PT2 Energy denominator -154.0063557052879 + +.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14331.055135 s ] [ CPU TIME: 970912.394968 s ] <<<<< .. + +* Number of generators 11153505 + +.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14331.079300 s ] [ CPU TIME: 970912.419022 s ] <<<<< .. + +* Number of selectors 11153505 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11378749 +* Number of fragmented tasks 5538 +* Number of threads for PT2 72 +* Memory (Gb) 12.14747614916414 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2058781805 0.113E-02 0.2652729245 0.0089565228 632.1536 + 4 -154.2064915013 0.108E-02 0.2684215967 0.0090745161 811.4261 + 5 -154.2061674905 0.877E-03 0.2667500078 0.0090110048 901.7006 + 6 -154.2064827904 0.822E-03 0.2688782114 0.0090600884 961.3200 + 7 -154.2066211994 0.679E-03 0.2699579458 0.0090750686 1031.8449 + 8 -154.2066275233 0.569E-03 0.2694785058 0.0090930249 1128.0509 + 9 -154.2064588394 0.548E-03 0.2681777822 0.0090712125 1223.7337 + 11 -154.2064675091 0.415E-03 0.2680959123 0.0090757437 1232.5571 + 14 -154.2071313209 0.653E-03 0.2716726037 0.0092039741 1340.5322 + 19 -154.2070547051 0.549E-03 0.2713836546 0.0091859732 1436.3493 + 20 -154.2069109408 0.541E-03 0.2706092569 0.0091585250 1479.1385 + 21 -154.2068125721 0.512E-03 0.2699408949 0.0091438179 1482.3950 + 22 -154.2067108109 0.499E-03 0.2692220136 0.0091304842 1508.5514 + 23 -154.2066172065 0.486E-03 0.2688323059 0.0091091228 1521.1014 + 25 -154.2066716072 0.444E-03 0.2691965499 0.0091167871 1577.6676 + 27 -154.2066120451 0.401E-03 0.2688342094 0.0091067842 1622.2235 + 29 -154.2065580957 0.370E-03 0.2684548006 0.0091002295 1757.0996 + 31 -154.2064516700 0.344E-03 0.2678124650 0.0090829970 1759.3972 + 32 -154.2064339717 0.319E-03 0.2676298712 0.0090831299 1791.9156 + 33 -154.2065777083 0.341E-03 0.2683817331 0.0091114921 1794.7381 + 34 -154.2066506503 0.339E-03 0.2687649249 0.0091261180 1826.7166 + 35 -154.2066279605 0.320E-03 0.2685150193 0.0091260262 1834.3604 + 36 -154.2066603775 0.312E-03 0.2688031166 0.0091287459 1864.5374 + 37 -154.2067680777 0.322E-03 0.2694695119 0.0091477645 1865.6719 + 39 -154.2067998313 0.310E-03 0.2696583109 0.0091529634 1907.5851 + 41 -154.2068500121 0.320E-03 0.2700754545 0.0091587355 1923.3266 + 42 -154.2068683550 0.303E-03 0.2701507784 0.0091620933 1984.7480 + 49 -154.2070577503 0.294E-03 0.2710873491 0.0091998860 1997.3801 + 50 -154.2071171412 0.299E-03 0.2714142057 0.0092110310 2003.2387 + 52 -154.2070851268 0.289E-03 0.2712692584 0.0092040120 2016.0508 + 54 -154.2070297726 0.281E-03 0.2709021783 0.0091958446 2034.1255 + 55 -154.2069895227 0.279E-03 0.2707010625 0.0091877912 2066.1773 + 59 -154.2069735089 0.254E-03 0.2708194728 0.0091789686 2079.0421 + 62 -154.2069960966 0.240E-03 0.2709823194 0.0091822194 2093.1946 + 63 -154.2070164145 0.237E-03 0.2710643025 0.0091870596 2109.2017 + 67 -154.2070045981 0.236E-03 0.2709372727 0.0091871027 2117.2253 + 68 -154.2070083207 0.232E-03 0.2709394136 0.0091882963 2123.7520 + 70 -154.2070417911 0.225E-03 0.2711676892 0.0091930580 2148.8556 + 73 -154.2070717754 0.217E-03 0.2714352137 0.0091955800 2150.7293 + 74 -154.2070324258 0.218E-03 0.2712100747 0.0091884504 2157.6119 + 75 -154.2070898043 0.214E-03 0.2715100205 0.0091995853 2189.4118 + 77 -154.2070845768 0.212E-03 0.2714869673 0.0091982642 2230.9635 + 78 -154.2070708093 0.205E-03 0.2714345305 0.0091948362 2239.1872 + 83 -154.2069950407 0.197E-03 0.2710358850 0.0091806016 2258.2122 + 84 -154.2069983188 0.195E-03 0.2710752051 0.0091805214 2278.2059 + 89 -154.2070055831 0.206E-03 0.2711690261 0.0091805492 2284.0775 + 90 -154.2070044478 0.204E-03 0.2711194743 0.0091816443 2303.0177 + 91 -154.2069976909 0.202E-03 0.2710380768 0.0091815660 2324.6863 + 92 -154.2070238043 0.201E-03 0.2711768321 0.0091864732 2343.1531 + 93 -154.2069878026 0.199E-03 0.2709470226 0.0091806212 2357.7943 + 96 -154.2069817744 0.193E-03 0.2708891302 0.0091801799 2360.4069 + 102 -154.2069851551 0.184E-03 0.2709238491 0.0091803236 2369.1659 + 104 -154.2070161637 0.182E-03 0.2710694593 0.0091869741 2409.7516 + 105 -154.2070028235 0.180E-03 0.2710153921 0.0091838926 2417.4220 + 107 -154.2070073044 0.180E-03 0.2710495827 0.0091844641 2438.6277 + 111 -154.2069911784 0.175E-03 0.2708767190 0.0091838506 2445.4920 + 118 -154.2069578810 0.173E-03 0.2706579115 0.0091786104 2465.1821 + 121 -154.2069186423 0.171E-03 0.2704322531 0.0091719422 2477.5323 + 122 -154.2069330359 0.170E-03 0.2705095580 0.0091746814 2497.7154 + 125 -154.2069534164 0.162E-03 0.2706048396 0.0091788115 2533.6697 + 126 -154.2069549686 0.161E-03 0.2706245014 0.0091787270 2552.9169 + 131 -154.2069040306 0.160E-03 0.2703305021 0.0091694438 2558.3179 + 134 -154.2069416271 0.160E-03 0.2705481661 0.0091760159 2579.6442 + 137 -154.2069344007 0.157E-03 0.2704999427 0.0091748504 2604.7654 + 138 -154.2069458847 0.156E-03 0.2705901021 0.0091761383 2622.9138 + 141 -154.2069251975 0.155E-03 0.2703756270 0.0091751425 2630.6284 + 143 -154.2069263890 0.153E-03 0.2703519655 0.0091765236 2657.5733 + 147 -154.2069330187 0.150E-03 0.2704440119 0.0091761546 2665.7942 + 149 -154.2069463655 0.148E-03 0.2705016104 0.0091792788 2716.5939 + 157 -154.2069219901 0.139E-03 0.2703507409 0.0091751616 2747.3714 + 158 -154.2069084259 0.139E-03 0.2702748588 0.0091727054 2753.8532 + 162 -154.2068800919 0.136E-03 0.2701226464 0.0091672950 2776.1249 + 170 -154.2069110960 0.134E-03 0.2703259242 0.0091721338 2814.0347 + 174 -154.2069024990 0.132E-03 0.2702149467 0.0091725137 2848.8476 + 179 -154.2069443715 0.130E-03 0.2704755167 0.0091793256 2857.5350 + 181 -154.2069480748 0.129E-03 0.2704675812 0.0091811388 2859.6510 + 182 -154.2069405816 0.129E-03 0.2704095431 0.0091802661 2879.6996 + 189 -154.2069769296 0.130E-03 0.2706119792 0.0091872869 2907.9598 + 193 -154.2069761924 0.128E-03 0.2706021066 0.0091875425 2926.7840 + 194 -154.2069575424 0.128E-03 0.2704944870 0.0091841553 2934.7813 + 197 -154.2069379988 0.127E-03 0.2703967255 0.0091802576 2942.8051 + 207 -154.2069803059 0.121E-03 0.2705250707 0.0091915185 2986.6722 + 213 -154.2069804249 0.119E-03 0.2705000148 0.0091922967 2989.8019 + 217 -154.2069862214 0.116E-03 0.2705612667 0.0091925155 3030.4312 + 227 -154.2070136082 0.115E-03 0.2707643905 0.0091963476 3046.5461 + 230 -154.2070177915 0.115E-03 0.2707817917 0.0091972719 3061.8881 + 235 -154.2070129567 0.115E-03 0.2707690287 0.0091960107 3079.8081 + 244 -154.2069748028 0.111E-03 0.2705891559 0.0091877147 3107.3860 + 247 -154.2069588243 0.110E-03 0.2704976963 0.0091848291 3126.3143 + 251 -154.2069531279 0.110E-03 0.2704703528 0.0091837242 3137.8888 + 258 -154.2069771733 0.108E-03 0.2705871455 0.0091888919 3146.7948 + 259 -154.2069836157 0.108E-03 0.2706121821 0.0091903502 3149.3456 + 266 -154.2069656338 0.111E-03 0.2705381507 0.0091865347 3171.7435 + 270 -154.2069608021 0.109E-03 0.2705289589 0.0091850727 3173.4158 + 271 -154.2069685771 0.109E-03 0.2705681688 0.0091866029 3204.9345 + 281 -154.2069600392 0.107E-03 0.2705135200 0.0091852287 3219.0552 + 288 -154.2069587063 0.106E-03 0.2705149067 0.0091847281 3227.3054 + 289 -154.2069662338 0.106E-03 0.2705505116 0.0091862872 3233.8506 + 296 -154.2069574052 0.104E-03 0.2705259095 0.0091840537 3242.4615 + 302 -154.2069649489 0.103E-03 0.2705957002 0.0091845497 3245.1983 + 303 -154.2069589268 0.103E-03 0.2705595847 0.0091835456 3249.6096 + 306 -154.2069570939 0.102E-03 0.2705454439 0.0091833634 3259.9148 + 307 -154.2069608677 0.102E-03 0.2705636990 0.0091841704 3271.9894 + 308 -154.2069595687 0.101E-03 0.2705607273 0.0091838254 3293.3818 + 313 -154.2069583497 0.101E-03 0.2705663603 0.0091833304 3311.2972 + 318 -154.2069524645 0.100E-03 0.2705292881 0.0091823475 3324.7668 + 322 -154.2069616507 0.986E-04 0.2705875718 0.0091839168 3341.6228 + 325 -154.2069738312 0.980E-04 0.2706594727 0.0091859757 3343.0531 + 329 -154.2069675710 0.970E-04 0.2706241551 0.0091848318 3348.6357 + 330 -154.2069730049 0.968E-04 0.2706569802 0.0091857322 3382.9090 + 350 -154.2070051328 0.921E-04 0.2708302731 0.0091918585 3401.5855 + 371 -154.2069721361 0.883E-04 0.2706808172 0.0091849038 3418.2231 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17794.561929 s ] [ CPU TIME: 1209613.316386 s ] <<<<< .. + +* Number of generators 11193900 + +.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17794.585356 s ] [ CPU TIME: 1209613.339700 s ] <<<<< .. + +* Number of selectors 11193900 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11465728 +* Number of fragmented tasks 7031 +* Number of threads for PT2 72 +* Memory (Gb) 12.14947305992246 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0540103761 0.133E-02 0.2621476772 0.0091034068 729.2541 + 4 -154.0554087508 0.181E-02 0.2683383507 0.0094153555 805.5899 + 5 -154.0552148192 0.134E-02 0.2676507635 0.0093675433 886.1749 + 6 -154.0554418822 0.111E-02 0.2693002265 0.0093962167 1047.0160 + 7 -154.0559807549 0.111E-02 0.2727179893 0.0094850336 1092.5229 + 8 -154.0558292339 0.984E-03 0.2717952358 0.0094595763 1198.6110 + 9 -154.0554395712 0.909E-03 0.2698155252 0.0093872216 1272.0024 + 12 -154.0554364305 0.759E-03 0.2695919077 0.0093975271 1356.3565 + 14 -154.0557271655 0.751E-03 0.2711288107 0.0094518176 1475.1949 + 18 -154.0557823424 0.636E-03 0.2719878321 0.0094446360 1568.3168 + 19 -154.0557594020 0.608E-03 0.2720560956 0.0094340733 1619.5380 + 20 -154.0557997070 0.578E-03 0.2720937975 0.0094473595 1699.2709 + 23 -154.0559605615 0.532E-03 0.2735185396 0.0094617709 1747.3930 + 24 -154.0559785264 0.510E-03 0.2737394337 0.0094615950 1758.7568 + 25 -154.0559482567 0.491E-03 0.2734314439 0.0094605452 1783.9998 + 27 -154.0558515191 0.464E-03 0.2727671591 0.0094464890 1863.7217 + 28 -154.0558136035 0.455E-03 0.2725142354 0.0094400774 1909.0530 + 29 -154.0557994137 0.437E-03 0.2724316395 0.0094370563 1963.2969 + 30 -154.0558370366 0.423E-03 0.2727889525 0.0094395895 2023.4909 + 32 -154.0559752029 0.402E-03 0.2735445662 0.0094651310 2059.2003 + 34 -154.0558264302 0.397E-03 0.2726423746 0.0094382589 2146.9018 + 36 -154.0559081787 0.368E-03 0.2729901577 0.0094568681 2154.5681 + 39 -154.0559539474 0.333E-03 0.2732248120 0.0094650304 2210.6189 + 42 -154.0558351493 0.320E-03 0.2724832247 0.0094464581 2253.6833 + 43 -154.0558770535 0.315E-03 0.2727156820 0.0094542175 2289.1347 + 45 -154.0558318032 0.295E-03 0.2725292807 0.0094438275 2292.6746 + 46 -154.0558194733 0.289E-03 0.2724305840 0.0094421194 2293.7169 + 47 -154.0558121815 0.283E-03 0.2724132195 0.0094400104 2384.5579 + 49 -154.0557541573 0.271E-03 0.2720740296 0.0094297618 2419.9629 + 56 -154.0556140390 0.263E-03 0.2712880734 0.0094043266 2428.8915 + 58 -154.0556665139 0.254E-03 0.2716845306 0.0094104702 2440.8684 + 61 -154.0556813582 0.246E-03 0.2717838030 0.0094130652 2472.3490 + 63 -154.0556706537 0.244E-03 0.2717723601 0.0094095775 2497.1179 + 69 -154.0556633263 0.231E-03 0.2716970423 0.0094091964 2520.7396 + 71 -154.0557163879 0.228E-03 0.2719725413 0.0094191614 2564.2347 + 74 -154.0557519041 0.225E-03 0.2722564901 0.0094225745 2579.9936 + 77 -154.0557573863 0.220E-03 0.2723856558 0.0094204430 2592.8785 + 78 -154.0558162954 0.225E-03 0.2727314464 0.0094307146 2612.4559 + 80 -154.0558116748 0.226E-03 0.2727260568 0.0094293668 2634.9550 + 84 -154.0558486694 0.226E-03 0.2730512197 0.0094326672 2647.1843 + 85 -154.0558949584 0.228E-03 0.2733020122 0.0094411665 2684.5078 + 87 -154.0559597603 0.228E-03 0.2736273293 0.0094542999 2704.6302 + 89 -154.0560267089 0.226E-03 0.2739499244 0.0094681903 2750.4910 + 93 -154.0560082939 0.220E-03 0.2738594814 0.0094645729 2754.5996 + 94 -154.0560164857 0.218E-03 0.2739187923 0.0094657453 2769.8824 + 98 -154.0560545472 0.210E-03 0.2741586379 0.0094722790 2771.9904 + 100 -154.0560179663 0.208E-03 0.2739445554 0.0094656608 2777.7476 + 101 -154.0560670842 0.211E-03 0.2741927916 0.0094754189 2786.6027 + 103 -154.0560703758 0.207E-03 0.2742105961 0.0094763282 2788.5141 + 104 -154.0560419597 0.207E-03 0.2740815491 0.0094702821 2807.5203 + 105 -154.0560232232 0.206E-03 0.2739937387 0.0094662649 2822.9770 + 109 -154.0560427955 0.201E-03 0.2741419541 0.0094688211 2845.3165 + 110 -154.0560437346 0.200E-03 0.2741466840 0.0094689122 2879.1035 + 111 -154.0560563767 0.198E-03 0.2741831108 0.0094721763 2880.9170 + 114 -154.0560940421 0.196E-03 0.2743981543 0.0094788313 2890.8209 + 115 -154.0561024688 0.194E-03 0.2744465911 0.0094803441 2912.1843 + 118 -154.0560768674 0.190E-03 0.2742145078 0.0094783323 2923.6793 + 122 -154.0560796311 0.184E-03 0.2742209887 0.0094792558 2931.7796 + 124 -154.0560808047 0.182E-03 0.2742471924 0.0094786537 2985.5576 + 126 -154.0560657619 0.177E-03 0.2741588759 0.0094758061 2994.5183 + 127 -154.0560853928 0.176E-03 0.2742678549 0.0094793338 2999.1409 + 129 -154.0560684872 0.175E-03 0.2741754956 0.0094760679 3007.8341 + 131 -154.0560456645 0.173E-03 0.2740571486 0.0094717110 3086.8689 + 142 -154.0561547066 0.166E-03 0.2745733474 0.0094951720 3092.6041 + 143 -154.0561529078 0.165E-03 0.2745350294 0.0094957520 3154.4158 + 151 -154.0561302088 0.159E-03 0.2743766795 0.0094924786 3160.2574 + 152 -154.0561180809 0.159E-03 0.2743131294 0.0094901557 3177.7118 + 154 -154.0561524438 0.160E-03 0.2745030074 0.0094964278 3206.9233 + 155 -154.0561489632 0.159E-03 0.2744692002 0.0094960936 3234.1969 + 159 -154.0561882625 0.157E-03 0.2746978545 0.0095029701 3254.5750 + 163 -154.0562255872 0.156E-03 0.2748676694 0.0095112317 3262.0389 + 165 -154.0562434144 0.157E-03 0.2749905402 0.0095134966 3296.2540 + 169 -154.0562360146 0.155E-03 0.2749692930 0.0095115879 3299.5872 + 171 -154.0562342468 0.154E-03 0.2749563199 0.0095112634 3345.1291 + 176 -154.0562007050 0.150E-03 0.2747386918 0.0095061174 3370.9967 + 181 -154.0561617922 0.146E-03 0.2745625102 0.0094976220 3377.0279 + 182 -154.0561559935 0.146E-03 0.2745266695 0.0094965714 3389.6013 + 185 -154.0561663981 0.143E-03 0.2745319616 0.0095000252 3391.9935 + 187 -154.0561615340 0.142E-03 0.2745246346 0.0094985676 3412.6020 + 190 -154.0561661509 0.140E-03 0.2745284508 0.0095000620 3419.9211 + 191 -154.0561588530 0.139E-03 0.2744879846 0.0094988357 3458.2603 + 193 -154.0561552986 0.138E-03 0.2744791133 0.0094977945 3460.9258 + 194 -154.0561506528 0.137E-03 0.2744601461 0.0094968025 3464.9589 + 198 -154.0561885268 0.138E-03 0.2746559408 0.0095041777 3472.7984 + 201 -154.0561721943 0.136E-03 0.2745392980 0.0095019443 3502.9235 + 210 -154.0561975770 0.134E-03 0.2746787567 0.0095066723 3515.5603 + 214 -154.0561944112 0.134E-03 0.2746621708 0.0095059856 3524.0493 + 215 -154.0561822984 0.134E-03 0.2745924116 0.0095038304 3541.6665 + 216 -154.0561801093 0.134E-03 0.2745855324 0.0095032816 3545.9732 + 217 -154.0561813275 0.133E-03 0.2745791472 0.0095038743 3560.3115 + 218 -154.0561750584 0.133E-03 0.2745579753 0.0095023101 3579.6017 + 224 -154.0562037613 0.136E-03 0.2746997236 0.0095080306 3605.2766 + 229 -154.0562208032 0.134E-03 0.2747784180 0.0095117092 3626.7457 + 231 -154.0562229027 0.133E-03 0.2747836295 0.0095123864 3637.4979 + 232 -154.0562334113 0.133E-03 0.2748447987 0.0095142735 3643.3505 + 235 -154.0562253419 0.132E-03 0.2748111907 0.0095124212 3663.1670 + 237 -154.0562288114 0.132E-03 0.2748434886 0.0095126570 3673.2511 + 247 -154.0562468092 0.135E-03 0.2749549639 0.0095155584 3694.2166 + 250 -154.0562367666 0.134E-03 0.2748554722 0.0095149925 3709.6248 + 251 -154.0562607801 0.134E-03 0.2749905608 0.0095194501 3715.9128 + 252 -154.0562792514 0.134E-03 0.2750760376 0.0095233819 3720.4333 + 254 -154.0562757291 0.133E-03 0.2750415575 0.0095232849 3759.3335 + 264 -154.0562880443 0.132E-03 0.2751047987 0.0095256107 3766.6633 + 266 -154.0563144486 0.132E-03 0.2752701441 0.0095299852 3774.5632 + 269 -154.0563218127 0.131E-03 0.2753133546 0.0095314121 3778.1213 + 271 -154.0563289870 0.130E-03 0.2753569288 0.0095325375 3848.9290 + 279 -154.0563251787 0.127E-03 0.2753652225 0.0095310307 3851.1647 + 284 -154.0563563749 0.127E-03 0.2755305273 0.0095370345 3862.1209 + 293 -154.0563182151 0.124E-03 0.2753184002 0.0095299443 3876.6336 + 297 -154.0563089372 0.123E-03 0.2752476941 0.0095287973 3913.6660 + 302 -154.0563122813 0.122E-03 0.2752818125 0.0095290174 3919.7069 + 305 -154.0563105364 0.121E-03 0.2752848592 0.0095283660 3922.7202 + 307 -154.0563175477 0.120E-03 0.2753170385 0.0095298761 3959.3953 + 314 -154.0563303389 0.119E-03 0.2753906752 0.0095320769 3971.5005 + 319 -154.0563297324 0.117E-03 0.2753891821 0.0095318843 3972.6532 + 324 -154.0563357699 0.115E-03 0.2754370013 0.0095324964 3980.7655 + 325 -154.0563388900 0.115E-03 0.2754480869 0.0095332790 3996.4429 + 331 -154.0563327340 0.113E-03 0.2754256224 0.0095318215 4007.5967 + 335 -154.0563220797 0.113E-03 0.2753553282 0.0095301488 4025.8162 + 338 -154.0563117267 0.113E-03 0.2753072236 0.0095279143 4042.9109 + 346 -154.0563318795 0.112E-03 0.2754325414 0.0095312231 4048.6781 + 347 -154.0563258508 0.112E-03 0.2753987422 0.0095300779 4061.6519 + 359 -154.0562952948 0.108E-03 0.2752550417 0.0095235054 4064.0149 + 360 -154.0562982385 0.108E-03 0.2752746265 0.0095239560 4093.1474 + 362 -154.0562856687 0.108E-03 0.2752156449 0.0095213193 4109.4123 + 363 -154.0562890389 0.108E-03 0.2752280739 0.0095221233 4110.9064 + 369 -154.0562906944 0.107E-03 0.2752458873 0.0095223014 4112.6454 + 372 -154.0562901357 0.106E-03 0.2752290205 0.0095225412 4126.4398 + 373 -154.0562899522 0.106E-03 0.2752255453 0.0095225979 4147.1770 + 380 -154.0563108629 0.102E-03 0.2753017712 0.0095277186 4164.9919 + 384 -154.0563183170 0.101E-03 0.2753398166 0.0095292474 4173.0702 + 386 -154.0563214149 0.100E-03 0.2753518534 0.0095299956 4175.3916 + 389 -154.0563392721 0.100E-03 0.2754648985 0.0095328537 4183.2848 + 395 -154.0563462742 0.100E-03 0.2754944263 0.0095343892 4208.1960 + 396 -154.0563511991 0.998E-04 0.2755264944 0.0095351929 4241.4102 + 420 -154.0563147077 0.938E-04 0.2753517457 0.0095277456 4242.9952 + 421 -154.0563224357 0.939E-04 0.2753907465 0.0095293547 4260.4333 + 428 -154.0563016642 0.932E-04 0.2752697869 0.0095257145 4277.5645 + 430 -154.0563069777 0.930E-04 0.2752873008 0.0095270716 4279.2058 +========== ================= =========== =============== =============== ================= + n_d = 16203209 + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228410 + +.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22128.512828 s ] [ CPU TIME: 1507877.615112 s ] <<<<< .. + +* Number of generators 11326244 + +.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22128.537380 s ] [ CPU TIME: 1507877.639557 s ] <<<<< .. + +* Number of selectors 11326244 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272748 +* Correlation ratio 0.9138632120636515 + +Summary at N_det = 11457399 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15826663 -154.00635571 +# Excit. (au) 0.00000000 0.15191093 +# Excit. (eV) 0.00000000 4.13370846 +# PT2 -0.04870598 0.00008698 -0.04998497 0.00009119 +# rPT2 -0.04826275 0.00008619 -0.04951296 0.00009033 +# +# E+PT2 -154.20697262 0.00008698 -154.05634068 0.00009119 +# E+rPT2 -154.20652938 0.00008619 -154.05586867 0.00009033 +# Excit. (au) 0.00000000 0.00012301 0.15063194 0.00012602 +# Excit. (eV) 0.00000000 0.00334731 4.09890535 0.00342920 +# ============ ============================= ============================= + + N_det = 11457399 + N_states = 2 + N_sop = 425804 + + * State 1 + < S^2 > = 4.353370518665513E-012 + E = -154.158266631397 + Variance = 0.270732599419351 + PT norm = 9.583174829171269E-002 + PT2 = -4.870598416920254E-002 + rPT2 = -4.826275237286388E-002 + E+PT2 = -154.206972615566 +/- 8.698204653601411E-005 + E+rPT2 = -154.206529383769 +/- 8.619049680361493E-005 + + * State 2 + < S^2 > = 6.049378093083162E-011 + E = -154.006355705288 + Variance = 0.275479637740157 + PT norm = 9.763750611695754E-002 + PT2 = -4.998497461558110E-002 + rPT2 = -4.951296344525016E-002 + E+PT2 = -154.056340679904 +/- 9.118849123707389E-005 + E+rPT2 = -154.055868668733 +/- 9.032739274096489E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151910926108599 4.13370846448951 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150631935662220 4.09890534815266 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150660715036224 4.09968847511377 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.137739721539 + Vee = 148.898644976009 + Vecp = 0.000000000000000E+000 + T = 154.242256477517 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.540764649784 + Vee = 148.411395296743 + Vecp = 0.000000000000000E+000 + T = 154.284442011137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0529 -154.21459876 + -0.0570 -154.21624577 + -0.0639 -154.21228337 + -0.0708 -154.21273282 + -0.0813 -154.21204939 + -0.0972 -154.21238971 + -0.1248 -154.21186850 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0544 -154.06673153 0.14786723 4.02367381 + -0.0589 -154.06290906 0.15333671 4.17250599 + -0.0644 -154.06358116 0.14870221 4.04639482 + -0.0708 -154.06317696 0.14955586 4.06962395 + -0.0804 -154.06254120 0.14950819 4.06832667 + -0.0962 -154.06309402 0.14929569 4.06254415 + -0.1312 -154.06310014 0.14876835 4.04819469 + =========== =================== =================== =================== + +* Number of unique beta determinants 1573218 +* Number of unique alpha determinants 1573218 + +.. >>>>> [ RES MEM : 16.605343 GB ] [ VIRT MEM : 25.457031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24891.715448 s ] [ CPU TIME: 1699492.566690 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 27458636 +* Number of threads for diagonalization 72 +* Memory(Gb) 41.06338967010379 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1574341647 0.000364 0.201E-02 -154.0050544995 0.000681 0.230E-02 + 2 -154.1661042872 0.000019 0.349E-03 -154.0144430823 0.000041 0.432E-03 + 3 -154.1664226285 0.000004 0.332E-04 -154.0148302004 0.000009 0.498E-04 + 4 -154.1664773796 0.000001 0.275E-05 -154.0149002084 0.000002 0.598E-05 + 5 -154.1664846716 0.000000 0.606E-06 -154.0149122788 0.000000 0.177E-05 + 6 -154.1664861442 0.000000 0.109E-06 -154.0149161019 0.000000 0.451E-06 + 7 -154.1664864722 0.000000 0.262E-07 -154.0149172710 0.000000 0.139E-06 + 8 -154.1664865494 0.000000 0.650E-08 -154.0149176152 0.000000 0.364E-07 + 9 -154.1664865679 0.000000 0.159E-08 -154.0149177123 0.000000 0.102E-07 + 10 -154.1664865723 0.000000 0.411E-09 -154.0149177397 0.000000 0.342E-08 + 11 -154.1664865734 0.000000 0.117E-09 -154.0149177480 0.000000 0.102E-08 + 12 -154.1664865737 0.000000 0.328E-10 -154.0149177506 0.000000 0.299E-09 + 13 -154.1664865738 0.000000 0.756E-11 -154.0149177513 0.000000 0.751E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 46.633862 GB ] [ VIRT MEM : 56.711906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60646.192406 s ] [ CPU TIME: 4168461.320387 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.151196 GB ] [ VIRT MEM : 25.000462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60649.250382 s ] [ CPU TIME: 4168469.056675 s ] <<<<< .. + +* Energy of state 1 -154.1664865738115 +* S^2 of state 1 0.9946456519161663E-11 +* Energy of state 2 -154.0149177512927 +* S^2 of state 2 0.5309497710381939E-10 +* Saved determinants 27458636 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272267 + +.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61092.220370 s ] [ CPU TIME: 4173107.161321 s ] <<<<< .. + +* Number of generators 27183822 + +.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61092.279721 s ] [ CPU TIME: 4173111.424091 s ] <<<<< .. + +* Number of selectors 27183822 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1664865738115 +* PT2 Energy denominator -154.0149177512927 + +.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61117.405835 s ] [ CPU TIME: 4174006.420284 s ] <<<<< .. + +* Number of generators 26778847 + +.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61117.461514 s ] [ CPU TIME: 4174006.475772 s ] <<<<< .. + +* Number of selectors 26778847 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 27008809 +* Number of fragmented tasks 5719 +* Number of threads for PT2 72 +* Memory (Gb) 16.29191721860320 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2075082515 0.153E-02 0.2350011698 0.0075066223 1217.4944 + 4 -154.2080718473 0.121E-02 0.2380151659 0.0076068992 1454.8364 + 5 -154.2074903656 0.114E-02 0.2333200925 0.0075488683 1616.1673 + 6 -154.2070642020 0.110E-02 0.2307375058 0.0074761557 1836.0094 + 7 -154.2073232462 0.946E-03 0.2322356780 0.0075190031 1995.8574 + 8 -154.2072817300 0.818E-03 0.2322165921 0.0075089187 2190.7807 + 9 -154.2072799953 0.701E-03 0.2327774851 0.0074921088 2309.5883 + 10 -154.2073189655 0.562E-03 0.2335471782 0.0074838008 2386.7063 + 11 -154.2076669183 0.622E-03 0.2353288212 0.0075505505 2404.7473 + 12 -154.2077499194 0.581E-03 0.2360299562 0.0075605577 2439.5843 + 13 -154.2077555918 0.534E-03 0.2360115176 0.0075632578 2445.7511 + 14 -154.2079478640 0.531E-03 0.2369904296 0.0076004574 2620.1075 + 15 -154.2076294456 0.565E-03 0.2351590898 0.0075424617 2680.3554 + 18 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+========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68695.538788 s ] [ CPU TIME: 4703391.650359 s ] <<<<< .. + +* Number of generators 26875975 + +.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68695.594518 s ] [ CPU TIME: 4703391.705897 s ] <<<<< .. + +* Number of selectors 26875975 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 27153236 +* Number of fragmented tasks 7272 +* Number of threads for PT2 72 +* Memory (Gb) 16.29671870265156 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.2396761528 0.0079041115 5936.8087 + 109 -154.0573899427 0.212E-03 0.2397382927 0.0079080933 5983.0204 + 111 -154.0574111172 0.209E-03 0.2398963500 0.0079108796 5986.2592 + 113 -154.0574097916 0.207E-03 0.2399803898 0.0079075900 6000.3498 + 114 -154.0573911961 0.206E-03 0.2398974405 0.0079035632 6076.3564 + 115 -154.0574091512 0.205E-03 0.2400233688 0.0079061583 6132.5078 + 117 -154.0573917668 0.204E-03 0.2399285783 0.0079028889 6175.4516 + 124 -154.0573843238 0.193E-03 0.2399346542 0.0078998044 6190.8192 + 125 -154.0573821950 0.192E-03 0.2399191792 0.0078994153 6238.2151 + 126 -154.0573856535 0.190E-03 0.2399214593 0.0079006022 6260.8459 + 128 -154.0574043066 0.187E-03 0.2399823891 0.0079054225 6338.5557 + 135 -154.0574914899 0.187E-03 0.2405377561 0.0079196885 6347.8668 + 136 -154.0574726116 0.185E-03 0.2403606674 0.0079181536 6365.8718 + 137 -154.0574711532 0.183E-03 0.2403407060 0.0079181307 6403.8058 + 138 -154.0574775898 0.182E-03 0.2404156738 0.0079182549 6420.1298 + 139 -154.0574850650 0.181E-03 0.2404819982 0.0079189687 6429.9683 + 141 -154.0574571341 0.178E-03 0.2403625636 0.0079128316 6452.0182 + 142 -154.0574695428 0.177E-03 0.2404051855 0.0079159235 6483.2630 + 143 -154.0574897240 0.177E-03 0.2405167237 0.0079196147 6492.4385 + 144 -154.0574907276 0.176E-03 0.2405347644 0.0079194769 6503.1222 + 145 -154.0574760271 0.176E-03 0.2404471444 0.0079168054 6535.5146 + 146 -154.0574715387 0.172E-03 0.2404178441 0.0079160917 6549.9369 + 147 -154.0574695310 0.171E-03 0.2404117178 0.0079155865 6573.0628 + 148 -154.0574609781 0.170E-03 0.2403563541 0.0079142432 6596.8720 + 151 -154.0574894562 0.169E-03 0.2405635616 0.0079179791 6618.0389 + 152 -154.0574876247 0.168E-03 0.2405794091 0.0079169986 6625.0908 + 153 -154.0574789132 0.165E-03 0.2405588445 0.0079146855 6645.3048 + 154 -154.0574641014 0.165E-03 0.2404670116 0.0079122475 6686.0239 + 155 -154.0574416029 0.165E-03 0.2403389317 0.0079081699 6713.2837 + 158 -154.0574462678 0.162E-03 0.2403849507 0.0079084297 6735.5008 + 159 -154.0574643747 0.162E-03 0.2404617722 0.0079124950 6803.9619 + 163 -154.0574428669 0.158E-03 0.2403777850 0.0079073958 6808.9428 + 165 -154.0574341326 0.157E-03 0.2403315504 0.0079056615 6851.3318 + 167 -154.0574312924 0.155E-03 0.2403028605 0.0079055878 6876.5408 + 169 -154.0574253093 0.154E-03 0.2402774610 0.0079042572 6888.3184 + 170 -154.0574155367 0.154E-03 0.2402343524 0.0079021127 6960.6318 + 172 -154.0574054449 0.153E-03 0.2402056405 0.0078995718 6975.6438 + 175 -154.0574098472 0.153E-03 0.2402462995 0.0078999120 6993.5659 + 176 -154.0574212767 0.152E-03 0.2402957092 0.0079023520 7010.3537 + 177 -154.0574341456 0.152E-03 0.2403714032 0.0079046269 7018.1006 + 179 -154.0574345578 0.153E-03 0.2403711304 0.0079047533 7059.9378 + 182 -154.0574478001 0.151E-03 0.2404599459 0.0079065750 7108.7738 + 186 -154.0574541566 0.149E-03 0.2404730035 0.0079081932 7129.3128 + 189 -154.0574445042 0.146E-03 0.2404525324 0.0079055036 7145.1801 + 190 -154.0574434745 0.146E-03 0.2404303506 0.0079057836 7169.6413 + 192 -154.0574354555 0.145E-03 0.2403779854 0.0079044102 7201.2678 + 193 -154.0574106403 0.146E-03 0.2402394844 0.0078999174 7234.8127 + 197 -154.0574690537 0.146E-03 0.2405847112 0.0079102301 7264.7001 + 203 -154.0574845334 0.145E-03 0.2406658911 0.0079131771 7278.4331 + 205 -154.0574725274 0.145E-03 0.2405940630 0.0079110360 7305.7308 + 208 -154.0575186574 0.145E-03 0.2408345713 0.0079200032 7332.4508 + 210 -154.0575241135 0.144E-03 0.2408381668 0.0079219393 7337.6439 + 212 -154.0575383755 0.143E-03 0.2409243572 0.0079243265 7376.4469 + 216 -154.0575590714 0.141E-03 0.2410601223 0.0079275480 7417.0548 + 217 -154.0575559944 0.140E-03 0.2410343655 0.0079272286 7430.9113 + 220 -154.0575480386 0.139E-03 0.2410140004 0.0079251182 7471.0619 + 224 -154.0575444237 0.137E-03 0.2409884285 0.0079247095 7500.8070 + 228 -154.0575142036 0.135E-03 0.2408107021 0.0079193104 7512.6620 + 229 -154.0575101332 0.135E-03 0.2407872407 0.0079186423 7539.0880 + 231 -154.0575330946 0.135E-03 0.2409184443 0.0079228875 7595.3608 + 236 -154.0575203875 0.133E-03 0.2408476821 0.0079203565 7619.7689 + 241 -154.0575138812 0.132E-03 0.2408591453 0.0079178123 7644.8669 + 244 -154.0575066711 0.131E-03 0.2408247999 0.0079163627 7656.9378 + 248 -154.0575040346 0.129E-03 0.2408334382 0.0079152371 7725.3059 + 253 -154.0575118496 0.128E-03 0.2408802720 0.0079166227 7758.3293 + 258 -154.0575396679 0.126E-03 0.2410506266 0.0079212789 7765.4186 + 259 -154.0575313731 0.126E-03 0.2410090278 0.0079195816 7814.8538 + 264 -154.0575297245 0.126E-03 0.2410168041 0.0079187551 7829.3546 + 265 -154.0575216683 0.126E-03 0.2409672379 0.0079173977 7897.4218 + 268 -154.0575350650 0.125E-03 0.2410252670 0.0079201770 7900.7980 + 270 -154.0575332990 0.124E-03 0.2410136003 0.0079198775 7973.6049 + 275 -154.0575468727 0.123E-03 0.2410916018 0.0079222738 7975.5070 + 282 -154.0575247933 0.120E-03 0.2409224815 0.0079195339 7977.0778 + 284 -154.0575239253 0.119E-03 0.2409200500 0.0079193549 8017.9657 + 287 -154.0575123155 0.118E-03 0.2408632498 0.0079169187 8022.6025 + 290 -154.0574964059 0.118E-03 0.2407835445 0.0079137476 8044.7287 + 292 -154.0575020358 0.118E-03 0.2408280462 0.0079144811 8055.8380 + 293 -154.0575069658 0.117E-03 0.2408640330 0.0079152142 8079.0179 + 294 -154.0575117387 0.117E-03 0.2408833863 0.0079162867 8085.4788 + 296 -154.0575077874 0.116E-03 0.2408556645 0.0079157203 8093.0000 + 297 -154.0575148899 0.116E-03 0.2409002572 0.0079169505 8097.9073 + 298 -154.0575201856 0.116E-03 0.2409273660 0.0079180509 8103.6579 + 300 -154.0575245995 0.115E-03 0.2409695250 0.0079184038 8129.8248 + 303 -154.0575472293 0.114E-03 0.2411023936 0.0079223910 8139.1599 + 305 -154.0575429416 0.113E-03 0.2410966049 0.0079211313 8160.2538 + 307 -154.0575436024 0.113E-03 0.2410982436 0.0079214262 8172.6049 + 310 -154.0575447701 0.113E-03 0.2410988183 0.0079217215 8270.6980 + 319 -154.0575477945 0.111E-03 0.2411358315 0.0079214920 8280.7918 + 320 -154.0575410025 0.111E-03 0.2411061668 0.0079200010 8311.0211 + 325 -154.0575289294 0.110E-03 0.2410294639 0.0079179666 8337.2308 + 329 -154.0575366608 0.109E-03 0.2410501011 0.0079200669 8357.3956 + 331 -154.0575302850 0.109E-03 0.2410020049 0.0079192319 8406.4578 + 343 -154.0575225525 0.108E-03 0.2409350216 0.0079185714 8447.4235 + 347 -154.0575106358 0.107E-03 0.2408399627 0.0079171307 8463.3955 + 351 -154.0575101275 0.106E-03 0.2408557403 0.0079165943 8472.3288 + 352 -154.0575151073 0.106E-03 0.2408794263 0.0079176887 8516.9909 + 357 -154.0574951783 0.106E-03 0.2407574483 0.0079143980 8522.3479 + 362 -154.0574897200 0.105E-03 0.2407389224 0.0079130155 8529.7523 + 367 -154.0574751317 0.104E-03 0.2406535082 0.0079103994 8551.2348 + 369 -154.0574752622 0.104E-03 0.2406515521 0.0079104841 8642.8792 + 379 -154.0574461794 0.103E-03 0.2404968804 0.0079049264 8647.3668 + 380 -154.0574366722 0.103E-03 0.2404397351 0.0079032991 8652.2341 + 384 -154.0574476199 0.103E-03 0.2404996281 0.0079052839 8660.1889 + 385 -154.0574465867 0.102E-03 0.2404985638 0.0079049827 8687.8415 + 387 -154.0574416452 0.102E-03 0.2404742426 0.0079040054 8693.0414 + 388 -154.0574390471 0.102E-03 0.2404609498 0.0079034665 8708.5538 + 394 -154.0574203703 0.101E-03 0.2403578274 0.0078999403 8739.9307 + 398 -154.0574070957 0.101E-03 0.2402930497 0.0078973207 8756.9857 + 402 -154.0574025980 0.100E-03 0.2402573661 0.0078967511 8766.4192 + 404 -154.0573949393 0.100E-03 0.2402135468 0.0078953786 8772.5642 + 405 -154.0573913861 0.999E-04 0.2401988405 0.0078945765 8793.3019 + 407 -154.0573845911 0.100E-03 0.2401639032 0.0078932078 8802.8520 + 411 -154.0573792575 0.997E-04 0.2401238928 0.0078924719 8860.6725 + 421 -154.0573910817 0.971E-04 0.2401831621 0.0078948708 8868.6280 + 422 -154.0573942688 0.969E-04 0.2401942385 0.0078956271 8869.8019 + 423 -154.0573927790 0.967E-04 0.2401852497 0.0078953846 8899.5940 + 430 -154.0573911192 0.955E-04 0.2401635098 0.0078953925 8903.2258 + 431 -154.0573921682 0.953E-04 0.2401715270 0.0078955222 8909.5559 + 432 -154.0573844557 0.954E-04 0.2401236383 0.0078942436 8918.0778 + 437 -154.0573858413 0.946E-04 0.2401217868 0.0078947178 8957.2688 + 440 -154.0573860828 0.940E-04 0.2401234987 0.0078947813 9026.8077 + 454 -154.0573912110 0.917E-04 0.2401849277 0.0078946396 9053.5058 + 466 -154.0573947108 0.910E-04 0.2401958593 0.0078954682 9061.0089 + 468 -154.0573913165 0.912E-04 0.2401737401 0.0078949081 9062.9489 + 473 -154.0573999596 0.911E-04 0.2402219706 0.0078964544 9110.9944 + 474 -154.0574013738 0.909E-04 0.2402317195 0.0078966667 9149.7668 + 489 -154.0574419349 0.903E-04 0.2404720152 0.0079037447 9176.6344 + 490 -154.0574442391 0.901E-04 0.2404817584 0.0079042688 9199.8974 + 495 -154.0574387420 0.894E-04 0.2404416531 0.0079035017 9218.9798 + 511 -154.0574188559 0.876E-04 0.2403218362 0.0079000756 9262.9204 + 525 -154.0574310741 0.853E-04 0.2403858150 0.0079024265 9291.2898 + 533 -154.0574073037 0.850E-04 0.2402483140 0.0078981605 9302.9398 + 534 -154.0574076852 0.848E-04 0.2402543976 0.0078981277 9375.0034 +========== ================= =========== =============== =============== ================= + n_d = 38832375 + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272267 + +.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78202.762632 s ] [ CPU TIME: 5370406.059965 s ] <<<<< .. + +* Number of generators 27183822 + +.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78202.821216 s ] [ CPU TIME: 5370406.118357 s ] <<<<< .. + +* Number of selectors 27183822 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8459184 1.182147 + # Total weight 0.8459184 1.267950 +* Correlation ratio 0.9271484011296354 + +Summary at N_det = 27458636 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16648657 -154.01491775 +# Excit. (au) 0.00000000 0.15156882 +# Excit. (eV) 0.00000000 4.12439935 +# PT2 -0.04118894 0.00007836 -0.04249474 0.00008310 +# rPT2 -0.04088000 0.00007777 -0.04216174 0.00008244 +# +# E+PT2 -154.20767552 0.00007836 -154.05741249 0.00008310 +# E+rPT2 -154.20736658 0.00007777 -154.05707949 0.00008244 +# Excit. (au) 0.00000000 0.00011082 0.15026302 0.00011422 +# Excit. (eV) 0.00000000 0.00301551 4.08886675 0.00310796 +# ============ ============================= ============================= + + N_det = 27458636 + N_states = 2 + N_sop = 998992 + + * State 1 + < S^2 > = 9.946456519161663E-012 + E = -154.166486573811 + Variance = 0.235265073272963 + PT norm = 8.693204110402904E-002 + PT2 = -4.118894157955409E-002 + rPT2 = -4.088000404000450E-002 + E+PT2 = -154.207675515391 +/- 7.836018231131907E-005 + E+rPT2 = -154.207366577851 +/- 7.777244198603882E-005 + + * State 2 + < S^2 > = 5.309497710381939E-011 + E = -154.014917751293 + Variance = 0.240314708327115 + PT norm = 8.887134156337827E-002 + PT2 = -4.249474012013098E-002 + rPT2 = -4.216174181982732E-002 + E+PT2 = -154.057412491413 +/- 8.309558199039026E-005 + E+rPT2 = -154.057079493113 +/- 8.244442640060859E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151568822518755 4.12439934801385 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150263023978178 4.08886674599257 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150287084738920 4.08952147289663 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.132520810193 + Vee = 148.870610344069 + Vecp = 0.000000000000000E+000 + T = 154.256852255696 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.556928217690 + Vee = 148.397901691920 + Vecp = 0.000000000000000E+000 + T = 154.305537137862 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0483 -154.21200232 + -0.0529 -154.21281309 + -0.0570 -154.21394314 + -0.0639 -154.21257686 + -0.0708 -154.21277459 + -0.0813 -154.21227845 + -0.0972 -154.21246777 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0495 -154.06402398 0.14797834 4.02669722 + -0.0544 -154.06490897 0.14790412 4.02467771 + -0.0589 -154.06378083 0.15016231 4.08612621 + -0.0644 -154.06388889 0.14868797 4.04600743 + -0.0708 -154.06355990 0.14921468 4.06033988 + -0.0804 -154.06300864 0.14926982 4.06184015 + -0.0962 -154.06327288 0.14919489 4.05980144 + =========== =================== =================== =================== + +* Number of unique beta determinants 2797541 +* Number of unique alpha determinants 2797541 + +.. >>>>> [ RES MEM : 35.692059 GB ] [ VIRT MEM : 46.725445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92606.548048 s ] [ CPU TIME: 6362882.355433 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 65012535 +* Number of threads for diagonalization 72 +* Memory(Gb) 94.48433635383844 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1644383775 0.000893 0.254E-02 -154.0113932201 0.001684 0.328E-02 + 2 -154.1753134293 0.000047 0.567E-03 -154.0243382421 0.000121 0.691E-03 + 3 -154.1758260159 0.000009 0.454E-04 -154.0250541493 0.000024 0.838E-04 + 4 -154.1759118823 0.000001 0.446E-05 -154.0251757484 0.000005 0.114E-04 + 5 -154.1759236702 0.000000 0.965E-06 -154.0251985531 0.000001 0.306E-05 + 6 -154.1759261195 0.000000 0.201E-06 -154.0252051128 0.000000 0.815E-06 + 7 -154.1759267220 0.000000 0.593E-07 -154.0252072517 0.000000 0.237E-06 + 8 -154.1759268959 0.000000 0.190E-07 -154.0252079238 0.000000 0.782E-07 + 9 -154.1759269503 0.000000 0.617E-08 -154.0252081495 0.000000 0.297E-07 + 10 -154.1759269676 0.000000 0.167E-08 -154.0252082313 0.000000 0.102E-07 + 11 -154.1759269726 0.000000 0.441E-09 -154.0252082608 0.000000 0.347E-08 + 12 -154.1759269739 0.000000 0.122E-09 -154.0252082706 0.000000 0.110E-08 + 13 -154.1759269742 0.000000 0.306E-10 -154.0252082737 0.000000 0.323E-09 + 14 -154.1759269743 0.000000 0.695E-11 -154.0252082746 0.000000 0.913E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 110.290775 GB ] [ VIRT MEM : 121.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294287.915700 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.211910 GB ] [ VIRT MEM : 46.240578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294296.587084 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1759269743258 +* S^2 of state 1 0.1111217588844387E-10 +* Energy of state 2 -154.0252082745923 +* S^2 of state 2 0.2410784010299168E-09 +* Saved determinants 65012535 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8459184 1.182147 + # Total weight 0.8459184 1.268371 + +.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295349.028845 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 64371362 + +.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295349.168469 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 64371362 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1759269743258 +* PT2 Energy denominator -154.0252082745923 + +.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295412.064088 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 63393748 + +.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295412.195325 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 63393748 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 63624999 +* Number of fragmented tasks 5892 +* Number of threads for PT2 72 +* Memory (Gb) 26.01585270449519 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2069373132 0.468E-03 0.1830715644 0.0054982691 82149.3490 + 4 -154.2074641140 0.633E-03 0.1867745587 0.0055726849 ********** + 5 -154.2073855533 0.512E-03 0.1860508643 0.0055654556 ********** + 6 -154.2069884835 0.618E-03 0.1840587888 0.0054991799 ********** + 7 -154.2078025118 0.977E-03 0.1891128963 0.0056326727 ********** + 8 -154.2077031328 0.829E-03 0.1882623734 0.0056226397 ********** + 9 -154.2078615512 0.759E-03 0.1890875172 0.0056519967 ********** + 10 -154.2078295222 0.689E-03 0.1889078808 0.0056463259 ********** + 11 -154.2080034019 0.605E-03 0.1898608527 0.0056788078 ********** + 12 -154.2083492392 0.684E-03 0.1917741384 0.0057422076 ********** + 13 -154.2085450435 0.660E-03 0.1931060745 0.0057713003 ********** + 14 -154.2087327007 0.639E-03 0.1943784009 0.0057990043 ********** + 15 -154.2083835772 0.661E-03 0.1922795107 0.0057395201 ********** + 16 -154.2084641720 0.623E-03 0.1927502454 0.0057533470 ********** + 17 -154.2085772211 0.593E-03 0.1935550526 0.0057694482 ********** + 18 -154.2085700278 0.559E-03 0.1934743759 0.0057693942 ********** + 19 -154.2085055470 0.532E-03 0.1931324101 0.0057572823 ********** + 20 -154.2086248784 0.521E-03 0.1938524425 0.0057775859 ********** + 21 -154.2087957011 0.525E-03 0.1950485826 0.0058025380 ********** + 22 -154.2088926919 0.515E-03 0.1955468098 0.0058216441 ********** + 23 -154.2088554368 0.493E-03 0.1953025592 0.0058158765 ********** + 24 -154.2089217241 0.476E-03 0.1957196569 0.0058266011 ********** + 25 -154.2089400593 0.457E-03 0.1957543315 0.0058318093 ********** + 26 -154.2089993481 0.443E-03 0.1960144198 0.0058450750 ********** + 27 -154.2088862606 0.433E-03 0.1954425888 0.0058229239 ********** + 28 -154.2089260480 0.419E-03 0.1956066296 0.0058312487 ********** + 29 -154.2089345486 0.411E-03 0.1958360054 0.0058280083 ********** + 30 -154.2090934494 0.417E-03 0.1966785203 0.0058575760 ********** + 31 -154.2092010349 0.421E-03 0.1972149170 0.0058790424 ********** + 32 -154.2092021835 0.407E-03 0.1972109596 0.0058791350 ********** + 33 -154.2092265028 0.396E-03 0.1973924512 0.0058823394 ********** + 34 -154.2091241840 0.397E-03 0.1968159827 0.0058636342 ********** + 35 -154.2090739511 0.388E-03 0.1965452468 0.0058538940 ********** + 36 -154.2090346136 0.379E-03 0.1962839123 0.0058477433 ********** + 37 -154.2089959131 0.370E-03 0.1960103014 0.0058424481 ********** + 38 -154.2089513584 0.363E-03 0.1957316373 0.0058349669 ********** + 39 -154.2088431534 0.350E-03 0.1950321772 0.0058177485 ********** + 40 -154.2089042295 0.347E-03 0.1953057558 0.0058308781 ********** + 41 -154.2088605965 0.345E-03 0.1950129120 0.0058250142 ********** + 42 -154.2088694975 0.330E-03 0.1950730064 0.0058262656 ********** + 43 -154.2087810241 0.334E-03 0.1945151422 0.0058116845 ********** + 44 -154.2087857632 0.323E-03 0.1945626745 0.0058117342 ********** + 45 -154.2087979322 0.312E-03 0.1947080757 0.0058113154 ********** + 46 -154.2088837976 0.317E-03 0.1952696164 0.0058250328 ********** + 47 -154.2089058362 0.310E-03 0.1953462035 0.0058304104 ********** + 48 -154.2088055700 0.320E-03 0.1947534478 0.0058129399 ********** + 49 -154.2088095418 0.316E-03 0.1947462335 0.0058146458 ********** + 50 -154.2088575655 0.313E-03 0.1950423121 0.0058222482 ********** + 51 -154.2087824945 0.316E-03 0.1946061852 0.0058089225 ********** + 52 -154.2088150491 0.308E-03 0.1947577248 0.0058155470 ********** + 53 -154.2087970532 0.301E-03 0.1945602165 0.0058152437 ********** + 54 -154.2087662274 0.297E-03 0.1943584636 0.0058106021 ********** + 55 -154.2087745966 0.292E-03 0.1943992763 0.0058123061 ********** + 56 -154.2087626232 0.287E-03 0.1943153339 0.0058105226 ********** + 57 -154.2088285629 0.290E-03 0.1947803374 0.0058203127 ********** + 58 -154.2088331124 0.281E-03 0.1947798292 0.0058219441 ********** + 59 -154.2088249804 0.277E-03 0.1946730665 0.0058221656 ********** + 60 -154.2088525124 0.273E-03 0.1948498840 0.0058263621 ********** + 61 -154.2089222446 0.278E-03 0.1952744007 0.0058383190 ********** + 62 -154.2089208169 0.278E-03 0.1952686601 0.0058376196 ********** + 63 -154.2088876384 0.276E-03 0.1950608827 0.0058322268 ********** + 64 -154.2088279974 0.278E-03 0.1946991330 0.0058221407 ********** + 65 -154.2088685126 0.276E-03 0.1949734509 0.0058282416 ********** + 66 -154.2089024220 0.274E-03 0.1951299239 0.0058354989 ********** + 67 -154.2089151986 0.271E-03 0.1952571553 0.0058365585 ********** + 68 -154.2089274211 0.267E-03 0.1953607848 0.0058378118 ********** + 69 -154.2089409754 0.263E-03 0.1954428732 0.0058400601 ********** + 70 -154.2089306217 0.260E-03 0.1953744444 0.0058383308 ********** + 71 -154.2089442025 0.257E-03 0.1954700953 0.0058404124 ********** + 72 -154.2090078474 0.261E-03 0.1958477457 0.0058513079 ********** + 73 -154.2090365167 0.254E-03 0.1960489385 0.0058556111 ********** + 74 -154.2090247623 0.251E-03 0.1959881789 0.0058536914 ********** + 75 -154.2089945906 0.250E-03 0.1958197465 0.0058480713 ********** + 76 -154.2089605594 0.248E-03 0.1956115561 0.0058422565 ********** + 77 -154.2089616461 0.244E-03 0.1956461911 0.0058417500 ********** + 78 -154.2089858099 0.242E-03 0.1957384224 0.0058475693 ********** + 79 -154.2090073582 0.240E-03 0.1958427372 0.0058519869 ********** + 80 -154.2090190822 0.238E-03 0.1959403253 0.0058530905 ********** + 81 -154.2089957277 0.236E-03 0.1957894520 0.0058493233 ********** + 82 -154.2090232572 0.236E-03 0.1959206133 0.0058546277 ********** + 83 -154.2090072461 0.234E-03 0.1957971998 0.0058525458 ********** + 84 -154.2090202429 0.232E-03 0.1958505781 0.0058555967 ********** + 85 -154.2090039599 0.229E-03 0.1957413911 0.0058530978 ********** + 86 -154.2090061944 0.227E-03 0.1957357108 0.0058537840 ********** + 87 -154.2090027737 0.224E-03 0.1957320307 0.0058526352 ********** + 88 -154.2089539857 0.222E-03 0.1954572492 0.0058440750 ********** + 89 -154.2089926424 0.223E-03 0.1956641902 0.0058511742 ********** + 91 -154.2090415899 0.221E-03 0.1959608807 0.0058598985 ********** + 92 -154.2090726589 0.220E-03 0.1961537342 0.0058650248 ********** + 93 -154.2090866496 0.218E-03 0.1962247928 0.0058678730 ********** + 94 -154.2090774101 0.216E-03 0.1961833571 0.0058659316 ********** + 95 -154.2090949156 0.214E-03 0.1963053024 0.0058684935 ********** + 96 -154.2091101586 0.212E-03 0.1964578949 0.0058690932 ********** + 97 -154.2091080284 0.210E-03 0.1964689122 0.0058682667 ********** + 98 -154.2090644518 0.212E-03 0.1962209963 0.0058604515 ********** + 99 -154.2090424539 0.211E-03 0.1960849327 0.0058566064 ********** + 100 -154.2090213938 0.210E-03 0.1959776890 0.0058524106 ********** + 101 -154.2090190656 0.208E-03 0.1959656636 0.0058519575 ********** + 102 -154.2089846175 0.209E-03 0.1957541978 0.0058463337 ********** + 103 -154.2090094356 0.207E-03 0.1959155496 0.0058502540 ********** + 104 -154.2089924677 0.206E-03 0.1957942187 0.0058477585 ********** + 105 -154.2090179531 0.205E-03 0.1959491917 0.0058520410 ********** + 107 -154.2090188166 0.202E-03 0.1959238682 0.0058530311 ********** + 108 -154.2090285711 0.201E-03 0.1959736450 0.0058548580 ********** + 109 -154.2090601119 0.201E-03 0.1961573524 0.0058602773 ********** + 110 -154.2090608461 0.200E-03 0.1961755275 0.0058601763 ********** + 111 -154.2090262539 0.201E-03 0.1959659417 0.0058543580 ********** + 112 -154.2090357360 0.199E-03 0.1960262105 0.0058557479 ********** + 113 -154.2090336197 0.197E-03 0.1960264673 0.0058551708 ********** + 114 -154.2090421972 0.196E-03 0.1960670119 0.0058569446 ********** + 115 -154.2090378644 0.194E-03 0.1960552858 0.0058557857 ********** + 116 -154.2090271455 0.193E-03 0.1959862124 0.0058540191 ********** + 117 -154.2090306890 0.191E-03 0.1960024473 0.0058547377 ********** + 118 -154.2090106662 0.189E-03 0.1958793794 0.0058512385 ********** + 119 -154.2089952359 0.188E-03 0.1957871374 0.0058485116 ********** diff --git a/CBD_CIPSI/D2h/Pop/double/CBD_D2h.scf.out b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.scf.out new file mode 100644 index 0000000..6bca337 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/CBD_D2h.scf.out @@ -0,0 +1,330 @@ +Date: 19/01/2021 09:33:30 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001017 s ] [ CPU TIME: 0.060021 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027241 s ] [ CPU TIME: 0.060793 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029998 s ] [ CPU TIME: 0.061648 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032786 s ] [ CPU TIME: 0.062502 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033309 s ] [ CPU TIME: 0.062845 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048472 s ] [ CPU TIME: 0.113312 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.676334 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067672 s ] [ CPU TIME: 1.201804 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071373 s ] [ CPU TIME: 1.414714 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080776 s ] [ CPU TIME: 1.980062 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083659 s ] [ CPU TIME: 2.156190 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086090 s ] [ CPU TIME: 2.304209 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089181 s ] [ CPU TIME: 2.493858 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092037 s ] [ CPU TIME: 2.666980 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095953 s ] [ CPU TIME: 2.909735 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106577 s ] [ CPU TIME: 3.559818 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107697 s ] [ CPU TIME: 3.628732 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160844 s ] [ CPU TIME: 6.897792 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161545 s ] [ CPU TIME: 6.941904 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162142 s ] [ CPU TIME: 6.979271 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165124 s ] [ CPU TIME: 7.164384 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166621 s ] [ CPU TIME: 7.258333 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167554 s ] [ CPU TIME: 7.316570 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 90.1891450000000 s + wall time : 1.63200402259827 s ( x 55.2628202817861 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.093349 GB ] [ VIRT MEM : 5.276039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.821909 s ] [ CPU TIME: 99.063687 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.826935 s ] [ CPU TIME: 99.405968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.827331 s ] [ CPU TIME: 99.434208 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.911756 s ] [ CPU TIME: 104.893907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.912059 s ] [ CPU TIME: 104.914672 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105480 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.933140 s ] [ CPU TIME: 106.407219 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.936031 s ] [ CPU TIME: 106.611662 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.937699 s ] [ CPU TIME: 106.730133 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.938332 s ] [ CPU TIME: 106.775015 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.938944 s ] [ CPU TIME: 106.818647 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.939305 s ] [ CPU TIME: 106.843941 s ] <<<<< .. + + Energy of the guess = -150.055869054000 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1 + 2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2 + 3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3 + 4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4 + 5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5 + 6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0 + 7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1 + 8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0 + 9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1 + 10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0 + 11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1 + 12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0 + 13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1 + 14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107220 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.652253 s ] [ CPU TIME: 220.772681 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2483677165 + 2 -11.2479170793 + 3 -11.2468017661 + 4 -11.2463486262 + 5 -1.1627511292 + 6 -0.9152664843 + 7 -0.8306437457 + 8 -0.7059744415 + 9 -0.7000124505 + 10 -0.5576512415 + 11 -0.5400608375 + 12 -0.4740103539 + 13 -0.4624020459 + 14 -0.2749995460 + 15 0.0643821995 + 16 0.0827756791 + 17 0.0850529145 + 18 0.0874757801 + 19 0.1019597654 + 20 0.1331429877 + 21 0.1402249997 + 22 0.1638476149 + 23 0.1644249616 + 24 0.1666738166 + 25 0.1720304901 + 26 0.1775587190 + 27 0.1977898143 + 28 0.2192150864 + 29 0.2517733191 + 30 0.2525201305 + 31 0.2904586092 + 32 0.3093548128 + 33 0.3307263801 + 34 0.3494967352 + 35 0.3931865099 + 36 0.4198062719 + 37 0.4296464579 + 38 0.4965783748 + 39 0.5231077287 + 40 0.7714473636 + 41 0.8017429743 + 42 0.8963371916 + 43 0.9043140893 + 44 0.9164275830 + 45 0.9236941198 + 46 0.9629728021 + 47 1.0009063971 + 48 1.0200746714 + 49 1.0568519995 + 50 1.0972768433 + 51 1.1040512351 + 52 1.1647064947 + 53 1.1848213654 + 54 1.2260152390 + 55 1.2510067006 + 56 1.3017527841 + 57 1.4389855177 + 58 1.4996078943 + 59 1.5393847237 + 60 1.5540236587 + 61 1.6452620131 + 62 1.7984020391 + 63 1.8636766486 + 64 1.8869755146 + 65 1.9087871138 + 66 2.0448568801 + 67 2.2135746769 + 68 2.3371046495 + 69 2.3380746979 + 70 2.4020198105 + 71 2.5864681995 + 72 2.6393666640 + 73 2.7240007371 + 74 2.7786932038 + 75 2.8228288406 + 76 2.9004741015 + 77 2.9861870498 + 78 3.0900971850 + 79 3.3073572670 + 80 3.4000349414 +======== ================ + + +.. >>>>> [ RES MEM : 0.107582 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.656542 s ] [ CPU TIME: 221.055969 s ] <<<<< .. + +* SCF energy -153.6462257839661 + +.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.739383 s ] [ CPU TIME: 226.437845 s ] <<<<< .. + +Wall time: 0:00:06 + diff --git a/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fc.out b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fci.out b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fci.out new file mode 100644 index 0000000..882ef19 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.fci.out @@ -0,0 +1,5372 @@ +Date: 02/02/2021 09:22:39 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.65:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002035 s ] [ CPU TIME: 0.214312 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019857 s ] [ CPU TIME: 1.235810 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029477 s ] [ CPU TIME: 1.797243 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045753 s ] [ CPU TIME: 2.789475 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057695 s ] [ CPU TIME: 3.492530 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061061 s ] [ CPU TIME: 3.709668 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064848 s ] [ CPU TIME: 3.943794 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067766 s ] [ CPU TIME: 4.127586 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071116 s ] [ CPU TIME: 4.347646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072185 s ] [ CPU TIME: 4.420743 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196741 s ] [ CPU TIME: 11.231586 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021503 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199741 s ] [ CPU TIME: 11.430426 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205196 s ] [ CPU TIME: 11.789919 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207688 s ] [ CPU TIME: 11.954967 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 98.4908660000000 s + wall time : 1.71714711189270 s ( x 57.3572673639126 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072372 GB ] [ VIRT MEM : 5.166702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.819324 s ] [ CPU TIME: 104.602422 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 17.85714 % in 3.02811312675476 s 52.6897163391113 MB + Molecular integrals provided: + Size of MO map 52.6435203552246 MB + Number of MO integrals: 2798029 + cpu time : 239.598753000000 s + wall time : 3.44003510475159 s ( x 69.6500895206132 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.497272 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.231677 s ] [ CPU TIME: 342.679107 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.497272 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.233325 s ] [ CPU TIME: 342.796389 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498749 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.252467 s ] [ CPU TIME: 344.153031 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498749 GB ] [ VIRT MEM : 5.668316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.253059 s ] [ CPU TIME: 344.196506 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501762 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.270658 s ] [ CPU TIME: 345.447980 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.306756 s ] [ CPU TIME: 347.974976 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.671303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.307391 s ] [ CPU TIME: 348.020916 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.502064 GB ] [ VIRT MEM : 5.674290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.308439 s ] [ CPU TIME: 348.085059 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.312030 s ] [ CPU TIME: 348.314426 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.312638 s ] [ CPU TIME: 348.357990 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.314198 s ] [ CPU TIME: 348.469013 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.519966 GB ] [ VIRT MEM : 5.697773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.314869 s ] [ CPU TIME: 348.516841 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.913475 GB ] [ VIRT MEM : 7.580425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.587026 s ] [ CPU TIME: 368.029756 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.913475 GB ] [ VIRT MEM : 7.580425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.607360 s ] [ CPU TIME: 369.470875 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917202 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.626886 s ] [ CPU TIME: 370.308590 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917202 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.627914 s ] [ CPU TIME: 370.380979 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917404 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.632404 s ] [ CPU TIME: 370.664605 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917404 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.634232 s ] [ CPU TIME: 370.792693 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.639029 s ] [ CPU TIME: 371.130308 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.639630 s ] [ CPU TIME: 371.172639 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.640686 s ] [ CPU TIME: 371.246800 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.641693 s ] [ CPU TIME: 371.317408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.641966 s ] [ CPU TIME: 371.337154 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.917576 GB ] [ VIRT MEM : 7.646645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.642803 s ] [ CPU TIME: 371.395585 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923965 GB ] [ VIRT MEM : 7.651131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.651939 s ] [ CPU TIME: 372.040112 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923965 GB ] [ VIRT MEM : 7.651131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.652589 s ] [ CPU TIME: 372.085891 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.653546 s ] [ CPU TIME: 372.142072 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.662515 s ] [ CPU TIME: 372.768576 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925072 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.690629 s ] [ CPU TIME: 374.731424 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.925262 GB ] [ VIRT MEM : 7.655617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.691356 s ] [ CPU TIME: 374.781935 s ] <<<<< .. + +* Energy of state 1 -153.6462257837798 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.695087 s ] [ CPU TIME: 375.042033 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.696031 s ] [ CPU TIME: 375.107726 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698045 s ] [ CPU TIME: 375.248416 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698456 s ] [ CPU TIME: 375.276468 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.925480 GB ] [ VIRT MEM : 7.661800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698748 s ] [ CPU TIME: 375.297854 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6462257837798 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.928951 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.740165 s ] [ CPU TIME: 377.452673 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.929195 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.011542 s ] [ CPU TIME: 389.896021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.929829 GB ] [ VIRT MEM : 7.673923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.017396 s ] [ CPU TIME: 390.303500 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 0.929878 GB ] [ VIRT MEM : 7.673931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.054854 s ] [ CPU TIME: 392.910455 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1439453517111048E-10 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64622578 98.83857164 +# Excit. (au) 0.00000000 252.48479742 +# Excit. (eV) 0.00000000 6870.46396851 +# PT2 -0.62880538 0.00000000 0.00000000 0.00000000 +# rPT2 -0.46992604 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.27503116 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.11615182 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.11360280 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6887.57464105 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.646225783780 + Variance = 1.57968143055696 + PT norm = 0.581458820540241 + PT2 = -0.628805377574033 + rPT2 = -0.469926035396733 + E+PT2 = -154.275031161354 +/- 0.000000000000000E+000 + E+rPT2 = -154.116151819176 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.484797420396 6870.46396850668 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.113602797970 6887.57464104604 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 252.954723455792 6883.25131224794 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.929878 GB ] [ VIRT MEM : 7.673931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.056176 s ] [ CPU TIME: 393.004067 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.266999511847 + Vee = 149.258384992606 + Vecp = 0.000000000000000E+000 + T = 153.523817098846 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.074654 s ] [ CPU TIME: 394.285493 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.089977 s ] [ CPU TIME: 395.344726 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.936562 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.092661 s ] [ CPU TIME: 395.524543 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.936798 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.114144 s ] [ CPU TIME: 397.005293 s ] <<<<< .. + +* Energy of state 1 -153.6618351988833 +* S^2 of state 1 0.1259055748565611E-18 +* Energy of state 2 -153.0500396156402 +* S^2 of state 2 0.5633989294723762E-17 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5725192 + +.. >>>>> [ RES MEM : 0.936962 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.357268 s ] [ CPU TIME: 413.590900 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.936962 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.357576 s ] [ CPU TIME: 413.612803 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6618351988833 +* PT2 Energy denominator -153.0500396156402 + +.. >>>>> [ RES MEM : 0.941742 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.364725 s ] [ CPU TIME: 414.117807 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.941742 GB ] [ VIRT MEM : 7.720806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.365002 s ] [ CPU TIME: 414.137959 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6992787718772888E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.2626090316 0.00 1.5551962925 0.3085510298 0.1960 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.944103 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.580362 s ] [ CPU TIME: 428.317244 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.944103 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.580719 s ] [ CPU TIME: 428.343652 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6992787718772888E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 6 -153.8776642973 0.00 1.5961608919 5.2203536261 0.1783 +========== ================= =========== =============== =============== ================= + n_d = 11 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.5725192 + +.. >>>>> [ RES MEM : 0.944885 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.780002 s ] [ CPU TIME: 441.800165 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.944885 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.780285 s ] [ CPU TIME: 441.821234 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.2862596 +* Correlation ratio 0.3288108668577156E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66183520 -153.05003962 +# Excit. (au) 0.00000000 0.61179558 +# Excit. (eV) 0.00000000 16.64781228 +# PT2 -0.60077383 0.00000000 -0.82762468 0.00000000 +# rPT2 -0.45911380 0.00000000 -0.13305107 0.00000000 +# +# E+PT2 -154.26260903 0.00000000 -153.87766430 0.00000000 +# E+rPT2 -154.12094900 0.00000000 -153.18309068 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.38494473 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 10.47488385 0.00000000 +# ============ ============================= ============================= + + N_det = 8 + N_states = 2 + N_sop = 3 + + * State 1 + < S^2 > = 1.259055748565611E-019 + E = -153.661835198883 + Variance = 1.55519629249249 + PT norm = 0.555473698583900 + PT2 = -0.600773832710232 + rPT2 = -0.459113797643468 + E+PT2 = -154.262609031594 +/- 0.000000000000000E+000 + E+rPT2 = -154.120948996527 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 5.633989294723762E-018 + E = -153.050039615640 + Variance = 1.59616089190886 + PT norm = 2.28480931942768 + PT2 = -0.827624681609990 + rPT2 = -0.133051066121314 + E+PT2 = -153.877664297250 +/- 0.000000000000000E+000 + E+rPT2 = -153.183090681761 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.611795583243122 16.6478122790290 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.384944734343364 10.4748838512002 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.937858314765265 25.5204345964263 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.195099379474 + Vee = 149.170732885529 + Vecp = 0.000000000000000E+000 + T = 153.523959658446 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -551.800924915927 + Vee = 146.363151586515 + Vecp = 0.000000000000000E+000 + T = 153.549162077155 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4699 -154.32464876 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 253.16322040 6888.92480530 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.945023 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.847779 s ] [ CPU TIME: 446.495356 s ] <<<<< .. + +* Energy of state 1 -153.6764543722240 +* S^2 of state 1 -0.1002245753541440E-17 +* Energy of state 2 -153.1582680943919 +* S^2 of state 2 0.8642880316686191E-17 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336951 + +.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930560 s ] [ CPU TIME: 452.227763 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930851 s ] [ CPU TIME: 452.249377 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6764543722240 +* PT2 Energy denominator -153.1582680943919 + +.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.935565 s ] [ CPU TIME: 452.582547 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.945213 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.935848 s ] [ CPU TIME: 452.603414 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7102656587958336E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -154.2481730924 0.00 1.5301516442 0.2728237979 0.1967 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.945671 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150212 s ] [ CPU TIME: 467.234839 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.945671 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150516 s ] [ CPU TIME: 467.245310 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7102656587958336E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 15 -153.7689811097 0.00 1.5592114217 1.3154335740 0.2434 +========== ================= =========== =============== =============== ================= + n_d = 25 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336951 + +.. >>>>> [ RES MEM : 0.945950 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.410325 s ] [ CPU TIME: 482.727285 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.945950 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.410625 s ] [ CPU TIME: 482.749124 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4336951 +* Correlation ratio 0.6305477006130197E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67645437 -153.15826809 +# Excit. (au) 0.00000000 0.51818628 +# Excit. (eV) 0.00000000 14.10057234 +# PT2 -0.57171872 0.00000000 -0.61071302 0.00000000 +# rPT2 -0.44917350 0.00000000 -0.26375752 0.00000000 +# +# E+PT2 -154.24817309 0.00000000 -153.76898111 0.00000000 +# E+rPT2 -154.12562787 0.00000000 -153.42202561 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.47919198 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 13.03948311 0.00000000 +# ============ ============================= ============================= + + N_det = 18 + N_states = 2 + N_sop = 7 + + * State 1 + < S^2 > = -1.002245753541440E-018 + E = -153.676454372224 + Variance = 1.53015164418634 + PT norm = 0.522325375551635 + PT2 = -0.571718720141928 + rPT2 = -0.449173499949411 + E+PT2 = -154.248173092366 +/- 0.000000000000000E+000 + E+rPT2 = -154.125627872173 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 8.642880316686191E-018 + E = -153.158268094392 + Variance = 1.55921142165312 + PT norm = 1.14692352580320 + PT2 = -0.610713015348618 + rPT2 = -0.263757519194479 + E+PT2 = -153.768981109740 +/- 0.000000000000000E+000 + E+rPT2 = -153.422025613586 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.518186277832115 14.1005723401727 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.479191982625425 13.0394831065552 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.703602258587040 19.1460001361321 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.176941791359 + Vee = 149.128049014756 + Vecp = 0.000000000000000E+000 + T = 153.533866767764 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.025634568731 + Vee = 147.303637179364 + Vecp = 0.000000000000000E+000 + T = 153.725157658360 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4591 -154.33705282 + -0.4699 -154.33059678 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1331 -152.93986973 1.39718309 38.01930322 + 0.0000 57.61931047 211.94990725 5767.45299417 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.945992 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.446458 s ] [ CPU TIME: 485.264701 s ] <<<<< .. + +* Energy of state 1 -153.6879077851963 +* S^2 of state 1 -0.1805952953001071E-17 +* Energy of state 2 -153.2317748872670 +* S^2 of state 2 0.2063813591555101E-16 +* Saved determinants 31 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 + +.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.512009 s ] [ CPU TIME: 489.842008 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.512296 s ] [ CPU TIME: 489.863194 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6879077851963 +* PT2 Energy denominator -153.2317748872670 + +.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.516155 s ] [ CPU TIME: 490.135920 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.946091 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.516466 s ] [ CPU TIME: 490.156895 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7245456315577031E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 30 -154.2375961210 0.00 1.5100780204 0.2494147060 0.2365 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.946297 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.769204 s ] [ CPU TIME: 505.872774 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.946297 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.769453 s ] [ CPU TIME: 505.882541 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 31 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7245456315577031E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 24 -153.8801335103 0.00 1.5406558798 2.0600011454 0.2452 +========== ================= =========== =============== =============== ================= + n_d = 43 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 + +.. >>>>> [ RES MEM : 0.946480 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.031775 s ] [ CPU TIME: 522.058182 s ] <<<<< .. + +* Number of generators 31 + +.. >>>>> [ RES MEM : 0.946480 GB ] [ VIRT MEM : 7.722332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.032054 s ] [ CPU TIME: 522.078359 s ] <<<<< .. + +* Number of selectors 31 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.7431939 +* Correlation ratio 0.8654205681381602E-01 + +Summary at N_det = 31 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68790779 -153.23177489 +# Excit. (au) 0.00000000 0.45613290 +# Excit. (eV) 0.00000000 12.41201321 +# PT2 -0.54968834 0.00000000 -0.64835862 0.00000000 +# rPT2 -0.43995667 0.00000000 -0.21188182 0.00000000 +# +# E+PT2 -154.23759612 0.00000000 -153.88013351 0.00000000 +# E+rPT2 -154.12786446 0.00000000 -153.44365671 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35746261 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.72705688 0.00000000 +# ============ ============================= ============================= + + N_det = 31 + N_states = 2 + N_sop = 13 + + * State 1 + < S^2 > = -1.805952953001071E-018 + E = -153.687907785196 + Variance = 1.51007802036460 + PT norm = 0.499414363061470 + PT2 = -0.549688335785717 + rPT2 = -0.439956671817497 + E+PT2 = -154.237596120982 +/- 0.000000000000000E+000 + E+rPT2 = -154.127864457014 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.063813591555101E-017 + E = -153.231774887267 + Variance = 1.54065587976706 + PT norm = 1.43527040845628 + PT2 = -0.648358623067136 + rPT2 = -0.211881823653516 + E+PT2 = -153.880133510334 +/- 0.000000000000000E+000 + E+rPT2 = -153.443656710921 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.456132897929308 12.4120132067037 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.357462610647889 9.72705688277715 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.684207746093279 18.6182483639996 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.200516755361 + Vee = 149.120947629621 + Vecp = 0.000000000000000E+000 + T = 153.553089703928 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.125001958913 + Vee = 147.383279750215 + Vecp = 0.000000000000000E+000 + T = 153.671375684815 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4492 -154.23462574 + -0.4591 -154.28769014 + -0.4699 -154.30459021 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2638 -153.53200707 0.70261867 19.11923538 + -0.1331 -152.95418270 1.33350743 36.28659973 + 0.0000 57.46131898 211.76590919 5762.44615000 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.948990 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.092505 s ] [ CPU TIME: 526.243181 s ] <<<<< .. + +* Energy of state 1 -153.7016178854007 +* S^2 of state 1 -0.2247035242937138E-17 +* Energy of state 2 -153.3656698258918 +* S^2 of state 2 -0.1190074607206108E-16 +* Saved determinants 70 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 28 +* Number of unique alpha determinants 28 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913360 + +.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.139109 s ] [ CPU TIME: 529.470051 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.139395 s ] [ CPU TIME: 529.491357 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7016178854007 +* PT2 Energy denominator -153.3656698258918 + +.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144551 s ] [ CPU TIME: 529.855789 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.949017 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144887 s ] [ CPU TIME: 529.880433 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 70 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7674004510045051E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 67 -154.2294976354 0.00 1.4859794613 0.2318612273 0.3300 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.494192 s ] [ CPU TIME: 553.377811 s ] <<<<< .. + +* Number of generators 68 + +.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.494508 s ] [ CPU TIME: 553.400798 s ] <<<<< .. + +* Number of selectors 68 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 68 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7673905640840531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 63 -153.7789474172 0.00 1.4928435215 2.6249340748 0.3664 +========== ================= =========== =============== =============== ================= + n_d = 98 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913360 + +.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.879576 s ] [ CPU TIME: 579.393697 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 0.950279 GB ] [ VIRT MEM : 7.876900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.879857 s ] [ CPU TIME: 579.414944 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.4913360 +* Correlation ratio 0.1144667843528712 + +Summary at N_det = 70 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70161789 -153.36566983 +# Excit. (au) 0.00000000 0.33594806 +# Excit. (eV) 0.00000000 9.14161590 +# PT2 -0.52787975 0.00000000 -0.41327759 0.00000000 +# rPT2 -0.42852209 0.00000000 -0.11400968 0.00000000 +# +# E+PT2 -154.22949764 0.00000000 -153.77894742 0.00000000 +# E+rPT2 -154.13013998 0.00000000 -153.47967951 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.45055022 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 12.26010069 0.00000000 +# ============ ============================= ============================= + + N_det = 70 + N_states = 2 + N_sop = 24 + + * State 1 + < S^2 > = -2.247035242937138E-018 + E = -153.701617885401 + Variance = 1.48597946134633 + PT norm = 0.481519706061665 + PT2 = -0.527879749976800 + rPT2 = -0.428522091829119 + E+PT2 = -154.229497635377 +/- 0.000000000000000E+000 + E+rPT2 = -154.130139977230 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.190074607206108E-017 + E = -153.365669825892 + Variance = 1.49284352146980 + PT norm = 1.62016482951209 + PT2 = -0.413277591264695 + rPT2 = -0.114009684793750 + E+PT2 = -153.778947417157 +/- 0.000000000000000E+000 + E+rPT2 = -153.479679510686 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.335948059508894 9.14161589817426 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.450550218220999 12.2601006948395 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.650460466544246 17.6999377546257 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.234917416578 + Vee = 149.117271013469 + Vecp = 0.000000000000000E+000 + T = 153.577456881092 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -552.959630086914 + Vee = 147.243120103117 + Vecp = 0.000000000000000E+000 + T = 153.512268521289 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4400 -154.21541733 + -0.4492 -154.22350364 + -0.4591 -154.25653865 + -0.4699 -154.27773043 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2119 -153.52164189 0.69377544 18.87859855 + -0.2638 -153.52369466 0.69980898 19.04277966 + -0.1331 -153.28043010 0.97610855 26.56127686 + 0.0000 26.54760405 180.82533448 4920.50989932 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.963242 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.933436 s ] [ CPU TIME: 583.159615 s ] <<<<< .. + +* Energy of state 1 -153.7210157658160 +* S^2 of state 1 0.1876389009417702E-18 +* Energy of state 2 -153.3820834400582 +* S^2 of state 2 -0.4874751961216619E-18 +* Saved determinants 158 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 66 +* Number of unique alpha determinants 66 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 + +.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.999839 s ] [ CPU TIME: 587.705512 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.000129 s ] [ CPU TIME: 587.726883 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7210157658160 +* PT2 Energy denominator -153.3820834400582 + +.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.005310 s ] [ CPU TIME: 588.088023 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.963669 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.005606 s ] [ CPU TIME: 588.109072 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 158 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8641118779778481E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 153 -154.2192636782 0.00 1.4428854953 0.2122657575 0.6480 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.964302 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.674221 s ] [ CPU TIME: 634.054908 s ] <<<<< .. + +* Number of generators 154 + +.. >>>>> [ RES MEM : 0.964302 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.674521 s ] [ CPU TIME: 634.076610 s ] <<<<< .. + +* Number of selectors 154 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 154 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8640921041369438E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 147 -153.7859054957 0.00 1.4922746338 1.1030498869 0.6219 +========== ================= =========== =============== =============== ================= + n_d = 223 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 + +.. >>>>> [ RES MEM : 0.964737 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.312425 s ] [ CPU TIME: 677.961991 s ] <<<<< .. + +* Number of generators 158 + +.. >>>>> [ RES MEM : 0.964737 GB ] [ VIRT MEM : 7.876991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.312723 s ] [ CPU TIME: 677.984210 s ] <<<<< .. + +* Number of selectors 158 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5563776 +* Correlation ratio 0.1539536336773541 + +Summary at N_det = 158 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72101577 -153.38208344 +# Excit. (au) 0.00000000 0.33893233 +# Excit. (eV) 0.00000000 9.22282195 +# PT2 -0.49824791 0.00000000 -0.40382206 0.00000000 +# rPT2 -0.41100552 0.00000000 -0.19201734 0.00000000 +# +# E+PT2 -154.21926368 0.00000000 -153.78590550 0.00000000 +# E+rPT2 -154.13202128 0.00000000 -153.57410079 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.43335818 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.79228139 0.00000000 +# ============ ============================= ============================= + + N_det = 158 + N_states = 2 + N_sop = 55 + + * State 1 + < S^2 > = 1.876389009417702E-019 + E = -153.721015765816 + Variance = 1.44288549528685 + PT norm = 0.460723081191180 + PT2 = -0.498247912382432 + rPT2 = -0.411005515319151 + E+PT2 = -154.219263678198 +/- 0.000000000000000E+000 + E+rPT2 = -154.132021281135 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.874751961216619E-019 + E = -153.382083440058 + Variance = 1.49227463375085 + PT norm = 1.05026181824568 + PT2 = -0.403822055593917 + rPT2 = -0.192017344959869 + E+PT2 = -153.785905495652 +/- 0.000000000000000E+000 + E+rPT2 = -153.574100785018 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.338932325757810 9.22282195075678 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.433358182546324 11.7922813930244 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.557920496117077 15.1817959141571 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.415493865525 + Vee = 149.213914850725 + Vecp = 0.000000000000000E+000 + T = 153.641991612368 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.249085224131 + Vee = 147.365623201389 + Vecp = 0.000000000000000E+000 + T = 153.662806946068 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4285 -154.17616383 + -0.4400 -154.18995639 + -0.4492 -154.20047121 + -0.4591 -154.22350420 + -0.4699 -154.24420651 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1140 -153.34168102 0.83448281 22.70744278 + -0.2119 -153.48572123 0.70423516 19.16322213 + -0.2638 -153.56178050 0.63869071 17.37966622 + -0.1331 -153.29657981 0.92692439 25.22290714 + 0.0000 26.34486838 180.58907489 4914.08094588 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.048775 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.476605 s ] [ CPU TIME: 689.617157 s ] <<<<< .. + +* Energy of state 1 -153.7475267586510 +* S^2 of state 1 0.9845798399379890E-19 +* Energy of state 2 -153.3858857430615 +* S^2 of state 2 0.2941483458890531E-17 +* Saved determinants 383 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 153 +* Number of unique alpha determinants 153 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 + +.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.637425 s ] [ CPU TIME: 700.807691 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.637716 s ] [ CPU TIME: 700.829883 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7475267586510 +* PT2 Energy denominator -153.3858857430615 + +.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.642746 s ] [ CPU TIME: 701.190578 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.049026 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.643022 s ] [ CPU TIME: 701.211096 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 383 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1111361537128687E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 302 -154.2054455652 0.200E-02 1.3806743629 0.1853751090 1.0065 + 376 -154.2088453918 0.00 1.3856960815 0.1873197544 1.1649 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.827835 s ] [ CPU TIME: 782.626223 s ] <<<<< .. + +* Number of generators 379 + +.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.828125 s ] [ CPU TIME: 782.647847 s ] <<<<< .. + +* Number of selectors 379 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 379 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1111341763287783E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 332 -153.7936647599 0.101E-01 1.4963250299 1.1632376299 1.0012 + 372 -153.7928140020 0.00 1.4919713693 1.1322102318 1.0641 +========== ================= =========== =============== =============== ================= + n_d = 541 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 + +.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.914889 s ] [ CPU TIME: 856.664508 s ] <<<<< .. + +* Number of generators 383 + +.. >>>>> [ RES MEM : 1.052582 GB ] [ VIRT MEM : 7.954369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.915178 s ] [ CPU TIME: 856.686413 s ] <<<<< .. + +* Number of selectors 383 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5727827 +* Correlation ratio 0.2068047186376318 + +Summary at N_det = 383 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74752676 -153.38588574 +# Excit. (au) 0.00000000 0.36164102 +# Excit. (eV) 0.00000000 9.84075712 +# PT2 -0.46131863 0.00000000 -0.40692826 0.00000000 +# rPT2 -0.38853782 0.00000000 -0.19084809 0.00000000 +# +# E+PT2 -154.20884539 0.00000000 -153.79281400 0.00000000 +# E+rPT2 -154.13606458 0.00000000 -153.57673384 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.41603139 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.32079516 0.00000000 +# ============ ============================= ============================= + + N_det = 383 + N_states = 2 + N_sop = 111 + + * State 1 + < S^2 > = 9.845798399379890E-020 + E = -153.747526758651 + Variance = 1.38569608146649 + PT norm = 0.432804522136563 + PT2 = -0.461318633175642 + rPT2 = -0.388537823508052 + E+PT2 = -154.208845391827 +/- 0.000000000000000E+000 + E+rPT2 = -154.136064582159 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.941483458890531E-018 + E = -153.385885743061 + Variance = 1.49197136928882 + PT norm = 1.06405367898122 + PT2 = -0.406928258898609 + rPT2 = -0.190848094075583 + E+PT2 = -153.792814001960 +/- 0.000000000000000E+000 + E+rPT2 = -153.576733837137 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.361641015589555 9.84075711697283 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.416031389866589 11.3207951648944 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.559330745022010 15.2201707564722 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.571309150929 + Vee = 149.265691586621 + Vecp = 0.000000000000000E+000 + T = 153.719519169041 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.050492738311 + Vee = 147.218496522497 + Vecp = 0.000000000000000E+000 + T = 153.607538836137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4110 -154.20598611 + -0.4285 -154.19399802 + -0.4400 -154.19581920 + -0.4492 -154.19999749 + -0.4591 -154.21267181 + -0.4699 -154.22681352 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1920 -154.00650728 0.19947883 5.42809761 + -0.1140 -153.33879914 0.85519888 23.27115582 + -0.2119 -153.47185410 0.72396511 19.70010164 + -0.2638 -153.58659157 0.61340591 16.69163162 + -0.1331 -153.30930461 0.90336720 24.58188315 + 0.0000 26.16219733 180.38901085 4908.63692387 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.550991 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.506477 s ] [ CPU TIME: 896.566076 s ] <<<<< .. + +* Energy of state 1 -153.7885665822959 +* S^2 of state 1 -0.6429134197015861E-18 +* Energy of state 2 -153.3904248926928 +* S^2 of state 2 -0.2608359580253955E-17 +* Saved determinants 929 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 327 +* Number of unique alpha determinants 327 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 + +.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.577852 s ] [ CPU TIME: 901.009045 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.578139 s ] [ CPU TIME: 901.030491 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7885665822959 +* PT2 Energy denominator -153.3904248926928 + +.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.583554 s ] [ CPU TIME: 901.413337 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.551289 GB ] [ VIRT MEM : 8.592445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.583834 s ] [ CPU TIME: 901.433942 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 929 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1711358811706305E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1126681640 0.900E-01 1.1330321812 0.1154606108 1.0186 + 796 -154.1960552929 0.172E-02 1.2919168271 0.1544580236 2.0187 + 916 -154.1963636839 0.00 1.2900660198 0.1548678393 2.2837 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.888862 s ] [ CPU TIME: 1057.948905 s ] <<<<< .. + +* Number of generators 918 + +.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.889156 s ] [ CPU TIME: 1057.971122 s ] <<<<< .. + +* Number of selectors 918 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 918 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1711304433643818E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 264 -153.7889188124 0.121E-01 1.4875637314 1.2238662125 1.0101 + 757 -153.7912749227 0.696E-02 1.4858013792 1.1699674863 2.0113 + 911 -153.7908592975 0.00 1.4882683528 1.1664052445 2.3308 +========== ================= =========== =============== =============== ================= + n_d = 1313 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 + +.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.240107 s ] [ CPU TIME: 1217.853980 s ] <<<<< .. + +* Number of generators 929 + +.. >>>>> [ RES MEM : 1.073067 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.240397 s ] [ CPU TIME: 1217.875745 s ] <<<<< .. + +* Number of selectors 929 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.5838817 +* Correlation ratio 0.2872946644633507 + +Summary at N_det = 929 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.78856658 -153.39042489 +# Excit. (au) 0.00000000 0.39814169 +# Excit. (eV) 0.00000000 10.83399144 +# PT2 -0.40779710 0.00000000 -0.40043440 0.00000000 +# rPT2 -0.35311149 0.00000000 -0.18483818 0.00000000 +# +# E+PT2 -154.19636368 0.00000000 -153.79085930 0.00000000 +# E+rPT2 -154.14167807 0.00000000 -153.57526307 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.40550439 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.03434070 0.00000000 +# ============ ============================= ============================= + + N_det = 929 + N_states = 2 + N_sop = 239 + + * State 1 + < S^2 > = -6.429134197015861E-019 + E = -153.788566582296 + Variance = 1.29006601978211 + PT norm = 0.393532513709224 + PT2 = -0.407797101631951 + rPT2 = -0.353111488378427 + E+PT2 = -154.196363683928 +/- 0.000000000000000E+000 + E+rPT2 = -154.141678070674 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.608359580253955E-018 + E = -153.390424892693 + Variance = 1.48826835276129 + PT norm = 1.08000242802736 + PT2 = -0.400434404781755 + rPT2 = -0.184838181032864 + E+PT2 = -153.790859297475 +/- 0.000000000000000E+000 + E+rPT2 = -153.575263073726 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.398141689603108 10.8339914352307 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.405504386453303 11.0343406995711 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.566414996948680 15.4129431455558 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.554447846356 + Vee = 149.180762527545 + Vecp = 0.000000000000000E+000 + T = 153.746547099900 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -553.129905927511 + Vee = 147.260906818157 + Vecp = 0.000000000000000E+000 + T = 153.640002580046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3885 -154.19763044 + -0.4110 -154.20038803 + -0.4285 -154.19685704 + -0.4400 -154.19719589 + -0.4492 -154.19908324 + -0.4591 -154.20584936 + -0.4699 -154.21453448 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1908 -153.53002894 0.66760150 18.16636924 + -0.1920 -153.58085801 0.61953002 16.85827703 + -0.1140 -153.33619826 0.86065878 23.41972756 + -0.2119 -153.47220358 0.72499231 19.72805322 + -0.2638 -153.60807756 0.59100569 16.08209012 + -0.1331 -153.32683746 0.87901190 23.91914143 + 0.0000 25.69772927 179.91226375 4895.66396955 + =========== =================== =================== =================== + +* Number of unique alpha determinants 666 +* Number of unique beta determinants 666 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.285969 s ] [ CPU TIME: 1221.044696 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.286792 s ] [ CPU TIME: 1221.103297 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.287385 s ] [ CPU TIME: 1221.145424 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.076153 GB ] [ VIRT MEM : 8.108688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.287676 s ] [ CPU TIME: 1221.165657 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2243 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5066718906164169E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7886703540 0.000070 0.253E-01 -153.3904298965 0.000004 0.132E-01 + 2 -153.8424469669 0.000009 0.211E-02 -153.4021325383 0.000024 0.578E-01 + 3 -153.8431390195 0.000002 0.771E-04 -153.4035708999 0.000052 0.444E-01 + 4 -153.8432129765 0.000000 0.212E-05 -153.4049731421 0.000278 0.284E-01 + 5 -153.8432159008 0.000000 0.705E-07 -153.4064272770 0.000257 0.252E-03 + 6 -153.8432159977 0.000000 0.312E-08 -153.4065859649 0.000159 0.442E-04 + 7 -153.8432160014 0.000000 0.170E-09 -153.4066028613 0.000094 0.643E-05 + 8 -153.8432160016 0.000000 0.149E-10 -153.4066045863 0.000022 0.367E-05 + 9 -153.8432160016 -0.000000 0.580E-12 -153.4066072119 0.000001 0.551E-06 + 10 -153.8432160016 -0.000000 0.126E-13 -153.4066076321 0.000000 0.350E-07 + 11 -153.8432160016 -0.000000 0.270E-15 -153.4066076599 0.000000 0.452E-08 + 12 -153.8432160016 -0.000000 0.703E-17 -153.4066076622 0.000000 0.298E-09 + 13 -153.8432160016 -0.000000 0.388E-18 -153.4066076624 0.000000 0.237E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.079655 GB ] [ VIRT MEM : 8.110909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.382025 s ] [ CPU TIME: 1227.761969 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.382440 s ] [ CPU TIME: 1227.791009 s ] <<<<< .. + +* Energy of state 1 -153.8432160016006 +* S^2 of state 1 -0.9863217493638609E-12 +* Energy of state 2 -153.4066076623649 +* S^2 of state 2 0.9468011128890319E-10 +* Saved determinants 2243 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3671371 + +.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.522137 s ] [ CPU TIME: 1235.845943 s ] <<<<< .. + +* Number of generators 2243 + +.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.522451 s ] [ CPU TIME: 1235.867189 s ] <<<<< .. + +* Number of selectors 2243 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8432160016006 +* PT2 Energy denominator -153.4066076623649 + +.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.532153 s ] [ CPU TIME: 1236.545596 s ] <<<<< .. + +* Number of generators 2239 + +.. >>>>> [ RES MEM : 1.079273 GB ] [ VIRT MEM : 8.109699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.532463 s ] [ CPU TIME: 1236.566599 s ] <<<<< .. + +* Number of selectors 2239 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 2239 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3155486855655908E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1858001372 0.681E-03 1.1546418675 0.1211400736 2.1109 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.075203 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.842400 s ] [ CPU TIME: 1395.933231 s ] <<<<< .. + +* Number of generators 2229 + +.. >>>>> [ RES MEM : 1.075203 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.842718 s ] [ CPU TIME: 1395.956670 s ] <<<<< .. + +* Number of selectors 2229 +* Number of comb teeth 10 +* pt2_n_tasks_max 1 +* Number of tasks 2229 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3155282448977232E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9986515631 0.362E-03 1.4742705018 1.1151994814 1.5031 +========== ================= =========== =============== =============== ================= + n_d = 3172 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3671371 + +.. >>>>> [ RES MEM : 1.075462 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.591382 s ] [ CPU TIME: 1516.547910 s ] <<<<< .. + +* Number of generators 2243 + +.. >>>>> [ RES MEM : 1.075462 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.591691 s ] [ CPU TIME: 1516.570864 s ] <<<<< .. + +* Number of selectors 2243 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.677655 0.2100719 + # Total weight 2.677655 0.6170014 +* Correlation ratio 0.3920570768225896 + +Summary at N_det = 2243 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84321600 -153.40660766 +# Excit. (au) 0.00000000 0.43660834 +# Excit. (eV) 0.00000000 11.88072270 +# PT2 -0.34246103 0.00012560 -0.59226641 0.00000645 +# rPT2 -0.30546269 0.00011203 -0.27999369 0.00000305 +# +# E+PT2 -154.18567703 0.00012560 -153.99887407 0.00000645 +# E+rPT2 -154.14867869 0.00011203 -153.68660136 0.00000305 +# Excit. (au) 0.00000000 0.00017762 0.18680296 0.00012576 +# Excit. (eV) 0.00000000 0.00483339 5.08316954 0.00342223 +# ============ ============================= ============================= + + N_det = 2243 + N_states = 2 + N_sop = 514 + + * State 1 + < S^2 > = -9.863217493638609E-013 + E = -153.843216001601 + Variance = 1.15403947524011 + PT norm = 0.348026286683623 + PT2 = -0.342461031118445 + rPT2 = -0.305462688836215 + E+PT2 = -154.185677032719 +/- 1.255988573461785E-004 + E+rPT2 = -154.148678690437 +/- 1.120295776556559E-004 + + * State 2 + < S^2 > = 9.468011128890319E-011 + E = -153.406607662365 + Variance = 1.47480743410964 + PT norm = 1.05607045842735 + PT2 = -0.592266406562198 + rPT2 = -0.279993692989545 + E+PT2 = -153.998874068927 +/- 6.452823413748648E-006 + E+rPT2 = -153.686601355354 +/- 3.050569537300188E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.436608339235704 11.8807226958455 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.186802963791951 5.08316954151467 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.462077335082370 12.5737696438849 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.614442585882 + Vee = 149.121156927565 + Vecp = 0.000000000000000E+000 + T = 153.811498020101 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -552.117378495338 + Vee = 146.445727930239 + Vecp = 0.000000000000000E+000 + T = 153.426471266119 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3531 -154.19355764 + -0.3885 -154.19504230 + -0.4110 -154.19679837 + -0.4285 -154.19577180 + -0.4400 -154.19607475 + -0.4492 -154.19716222 + -0.4591 -154.20094621 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1848 -153.35899010 0.83456754 22.70974837 + -0.1908 -153.35120546 0.84383684 22.96197904 + -0.1920 -153.34470896 0.85208940 23.18654277 + -0.1140 -153.33946696 0.85630484 23.30125059 + -0.2119 -153.34864749 0.84742727 23.05967944 + -0.2638 -153.45528960 0.74187262 20.18739019 + -0.1331 -153.23725504 0.96369117 26.22338271 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1312 +* Number of unique beta determinants 1312 + +.. >>>>> [ RES MEM : 1.076927 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.647998 s ] [ CPU TIME: 1520.567508 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5418 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1118579879403114E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8432255632 0.000006 0.347E-01 -153.4066082729 0.000000 0.597E+02 + 2 -153.9162570466 0.000004 0.270E-02 -153.4808036873 0.000029 0.233E+00 + 3 -153.9174994249 0.000001 0.106E-03 -153.5444435618 0.000300 0.758E-01 + 4 -153.9176195727 0.000000 0.407E-05 -153.5589258324 0.000206 0.136E+00 + 5 -153.9176259413 0.000000 0.197E-06 -153.5609617106 0.000180 0.423E-02 + 6 -153.9176262920 0.000000 0.682E-08 -153.5614625949 0.000069 0.339E-04 + 7 -153.9176263036 0.000000 0.193E-09 -153.5614959696 0.000028 0.220E-05 + 8 -153.9176263039 0.000000 0.549E-11 -153.5614981197 0.000004 0.748E-06 + 9 -153.9176263039 -0.000000 0.131E-12 -153.5614987983 0.000000 0.868E-07 + 10 -153.9176263039 -0.000000 0.343E-14 -153.5614988825 0.000000 0.560E-08 + 11 -153.9176263039 -0.000000 0.890E-16 -153.5614988876 0.000000 0.274E-09 + 12 -153.9176263039 -0.000000 0.330E-17 -153.5614988879 0.000000 0.245E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.086346 GB ] [ VIRT MEM : 8.115685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.920135 s ] [ CPU TIME: 1539.961994 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.083229 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.920905 s ] [ CPU TIME: 1540.017885 s ] <<<<< .. + +* Energy of state 1 -153.9176263039203 +* S^2 of state 1 -0.4843285482248165E-12 +* Energy of state 2 -153.5614988879111 +* S^2 of state 2 0.7125219851220593E-10 +* Saved determinants 5418 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.677655 0.2100719 + # Total weight 2.677655 0.3117182 + +.. >>>>> [ RES MEM : 1.083485 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.138485 s ] [ CPU TIME: 1551.270507 s ] <<<<< .. + +* Number of generators 5418 + +.. >>>>> [ RES MEM : 1.083485 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.138781 s ] [ CPU TIME: 1551.293157 s ] <<<<< .. + +* Number of selectors 5418 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9176263039203 +* PT2 Energy denominator -153.5614988879111 + +.. >>>>> [ RES MEM : 1.085224 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.147387 s ] [ CPU TIME: 1551.909858 s ] <<<<< .. + +* Number of generators 5412 + +.. >>>>> [ RES MEM : 1.085224 GB ] [ VIRT MEM : 8.111778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.147700 s ] [ CPU TIME: 1551.932652 s ] <<<<< .. + +* Number of selectors 5412 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* Number of tasks 5412 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6644546702504157E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1802493357 0.635E-03 0.9734306384 0.0816901141 4.7440 + 40 -154.1804660637 0.660E-04 0.9735991752 0.0817717202 5.7995 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.163219 GB ] [ VIRT MEM : 8.188232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.214989 s ] [ CPU TIME: 1970.709915 s ] <<<<< .. + +* Number of generators 5387 + +.. >>>>> [ RES MEM : 1.163219 GB ] [ VIRT MEM : 8.188232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.215368 s ] [ CPU TIME: 1970.737977 s ] <<<<< .. + +* Number of selectors 5387 +* Number of comb teeth 14 +* pt2_n_tasks_max 1 +* Number of tasks 5387 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6644217479974031E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0421602640 0.106E-03 1.4539912442 0.1901406139 4.4165 +========== ================= =========== =============== =============== ================= + n_d = 7662 + Using pt2-matching weight in selection + # PT2 weight 2.677655 0.2100719 + # Total weight 2.677655 0.3117182 + +.. >>>>> [ RES MEM : 1.131245 GB ] [ VIRT MEM : 8.155872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.026612 s ] [ CPU TIME: 2300.341464 s ] <<<<< .. + +* Number of generators 5418 + +.. >>>>> [ RES MEM : 1.131245 GB ] [ VIRT MEM : 8.155872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.026905 s ] [ CPU TIME: 2300.362940 s ] <<<<< .. + +* Number of selectors 5418 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8925517 0.6302156 + # Total weight 0.8925517 0.9351547 +* Correlation ratio 0.5276385014412974 + +Summary at N_det = 5418 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91762630 -153.56149889 +# Excit. (au) 0.00000000 0.35612742 +# Excit. (eV) 0.00000000 9.69072437 +# PT2 -0.26283545 0.00007306 -0.48072409 0.00000496 +# rPT2 -0.24296778 0.00006754 -0.40392068 0.00000417 +# +# E+PT2 -154.18046175 0.00007306 -154.04222297 0.00000496 +# E+rPT2 -154.16059409 0.00006754 -153.96541957 0.00000417 +# Excit. (au) 0.00000000 0.00010332 0.13823877 0.00007323 +# Excit. (eV) 0.00000000 0.00281155 3.76167012 0.00199265 +# ============ ============================= ============================= + + N_det = 5418 + N_states = 2 + N_sop = 1164 + + * State 1 + < S^2 > = -4.843285482248165E-013 + E = -153.917626303920 + Variance = 0.973594024918499 + PT norm = 0.285955893998605 + PT2 = -0.262835445451657 + rPT2 = -0.242967782025407 + E+PT2 = -154.180461749372 +/- 7.306014312554266E-005 + E+rPT2 = -154.160594085946 +/- 6.753754577952014E-005 + + * State 2 + < S^2 > = 7.125219851220593E-011 + E = -153.561498887911 + Variance = 1.45433680350674 + PT norm = 0.436055930453373 + PT2 = -0.480724087066429 + rPT2 = -0.403920680385318 + E+PT2 = -154.042222974977 +/- 4.961880971190690E-006 + E+rPT2 = -153.965419568296 +/- 4.169140660508142E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.356127416009258 9.69072437187202 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.138238774394486 3.76167012125665 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.195174517649349 5.31097121403240 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.651092817833 + Vee = 149.032160085031 + Vecp = 0.000000000000000E+000 + T = 153.862734792266 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.756321220807 + Vee = 148.663608903445 + Vecp = 0.000000000000000E+000 + T = 153.692641792836 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3055 -154.20691878 + -0.3531 -154.20221523 + -0.3885 -154.20075611 + -0.4110 -154.20066239 + -0.4285 -154.19969062 + -0.4400 -154.19949732 + -0.4492 -154.19983346 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2800 -153.05665510 1.15026367 31.30028103 + -0.1848 -153.22002983 0.98218539 26.72663631 + -0.1908 -153.23088359 0.96987252 26.39158596 + -0.1920 -153.23237053 0.96829186 26.34857391 + -0.1140 -153.26289095 0.93679967 25.49162743 + -0.2119 -153.22794245 0.97155487 26.43736489 + -0.2638 -153.23356953 0.96626392 26.29339091 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2703 +* Number of unique beta determinants 2703 + +.. >>>>> [ RES MEM : 1.132160 GB ] [ VIRT MEM : 8.151966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.125001 s ] [ CPU TIME: 2307.156830 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13070 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2544313669204712E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9176142061 0.000026 0.283E-01 -153.5614984687 0.000000 0.356E-01 + 2 -153.9973814122 0.000003 0.190E-02 -153.6093265015 0.000015 0.640E-01 + 3 -153.9984308218 0.000001 0.812E-04 -153.6129411763 0.000017 0.354E+00 + 4 -153.9985370633 0.000000 0.316E-05 -153.6141245376 0.000013 0.275E-02 + 5 -153.9985423512 0.000000 0.161E-06 -153.6145894937 0.000009 0.615E-04 + 6 -153.9985426390 0.000000 0.566E-08 -153.6146452421 0.000004 0.423E-05 + 7 -153.9985426498 0.000000 0.181E-09 -153.6146498257 0.000002 0.287E-06 + 8 -153.9985426501 0.000000 0.620E-11 -153.6146501240 0.000001 0.400E-07 + 9 -153.9985426501 -0.000000 0.207E-12 -153.6146501655 0.000000 0.103E-07 + 10 -153.9985426501 -0.000000 0.660E-14 -153.6146501761 0.000000 0.973E-09 + 11 -153.9985426501 -0.000000 0.170E-15 -153.6146501771 0.000000 0.487E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.148251 GB ] [ VIRT MEM : 8.163662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.438591 s ] [ CPU TIME: 2329.639137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.143604 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.439654 s ] [ CPU TIME: 2329.716253 s ] <<<<< .. + +* Energy of state 1 -153.9985426501298 +* S^2 of state 1 -0.7110180551625392E-12 +* Energy of state 2 -153.6146501770846 +* S^2 of state 2 0.3680116020389677E-10 +* Saved determinants 13070 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8925517 0.6302156 + # Total weight 0.8925517 0.8183930 + +.. >>>>> [ RES MEM : 1.145355 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.815397 s ] [ CPU TIME: 2347.193198 s ] <<<<< .. + +* Number of generators 13066 + +.. >>>>> [ RES MEM : 1.145355 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.815734 s ] [ CPU TIME: 2347.217759 s ] <<<<< .. + +* Number of selectors 13066 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9985426501298 +* PT2 Energy denominator -153.6146501770846 + +.. >>>>> [ RES MEM : 1.147263 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.826003 s ] [ CPU TIME: 2347.954616 s ] <<<<< .. + +* Number of generators 13062 + +.. >>>>> [ RES MEM : 1.147263 GB ] [ VIRT MEM : 8.157814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.826304 s ] [ CPU TIME: 2347.976987 s ] <<<<< .. + +* Number of selectors 13062 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 13432 +* Number of fragmented tasks 370 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505720642954111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1825640391 0.124E-02 0.7545524141 0.0518436893 5.5841 + 22 -154.1812644495 0.261E-03 0.7475707483 0.0515480561 6.6233 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.351902 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.017686 s ] [ CPU TIME: 2851.073896 s ] <<<<< .. + +* Number of generators 13000 + +.. >>>>> [ RES MEM : 1.351902 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.018003 s ] [ CPU TIME: 2851.097243 s ] <<<<< .. + +* Number of selectors 13000 +* Number of comb teeth 36 +* pt2_n_tasks_max 2 +* Number of tasks 13149 +* Number of fragmented tasks 149 +* Number of threads for PT2 72 +* Memory (Gb) 0.1505670920014381 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0323854973 0.485E-03 1.3530952980 0.1491553981 5.2111 + 346 -154.0325087161 0.900E-05 1.3528564905 0.1492285450 6.7559 +========== ================= =========== =============== =============== ================= + n_d = 18483 + Using pt2-matching weight in selection + # PT2 weight 0.8925517 0.6302156 + # Total weight 0.8925517 0.8183930 + +.. >>>>> [ RES MEM : 1.361462 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.946671 s ] [ CPU TIME: 3338.034480 s ] <<<<< .. + +* Number of generators 13066 + +.. >>>>> [ RES MEM : 1.361462 GB ] [ VIRT MEM : 8.340965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.946981 s ] [ CPU TIME: 3338.057424 s ] <<<<< .. + +* Number of selectors 13066 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.2975172 1.890647 + # Total weight 0.2975172 2.455179 +* Correlation ratio 0.6696633489565366 + +Summary at N_det = 13070 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99854265 -153.61465018 +# Excit. (au) 0.00000000 0.38389247 +# Excit. (eV) 0.00000000 10.44625035 +# PT2 -0.18275493 0.00021052 -0.41786109 0.00000874 +# rPT2 -0.17379355 0.00020019 -0.36360119 0.00000761 +# +# E+PT2 -154.18129758 0.00021052 -154.03251126 0.00000874 +# E+rPT2 -154.17233620 0.00020019 -153.97825137 0.00000761 +# Excit. (au) 0.00000000 0.00029772 0.14878631 0.00021070 +# Excit. (eV) 0.00000000 0.00810129 4.04868343 0.00573342 +# ============ ============================= ============================= + + N_det = 13070 + N_states = 2 + N_sop = 2702 + + * State 1 + < S^2 > = -7.110180551625392E-013 + E = -153.998542650130 + Variance = 0.747587080189920 + PT norm = 0.227075599015633 + PT2 = -0.182754928505008 + rPT2 = -0.173793554507307 + E+PT2 = -154.181297578635 +/- 2.105175335312356E-004 + E+rPT2 = -154.172336204637 +/- 2.001948223109189E-004 + + * State 2 + < S^2 > = 3.680116020389677E-011 + E = -153.614650177085 + Variance = 1.35286815785325 + PT norm = 0.386301870091836 + PT2 = -0.417861086680638 + rPT2 = -0.363601194934990 + E+PT2 = -154.032511263765 +/- 8.743646260969204E-006 + E+rPT2 = -153.978251372020 +/- 7.608270618907984E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.383892473045137 10.4462503516439 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.148786314869506 4.04868342871268 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.194084832617449 5.28131936241527 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.688920913262 + Vee = 148.931965314525 + Vecp = 0.000000000000000E+000 + T = 153.919841311992 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.678168893878 + Vee = 148.480521209162 + Vecp = 0.000000000000000E+000 + T = 153.744425871016 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2430 -154.20183714 + -0.3055 -154.20374885 + -0.3531 -154.20243880 + -0.3885 -154.20169187 + -0.4110 -154.20153520 + -0.4285 -154.20093900 + -0.4400 -154.20075045 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4039 -154.09396860 0.10786854 2.93525363 + -0.2800 -153.02588719 1.17786167 32.05126096 + -0.1848 -153.18366145 1.01877735 27.72235449 + -0.1908 -153.19283339 1.00885848 27.45244837 + -0.1920 -153.19347937 1.00805583 27.43060706 + -0.1140 -153.23187295 0.96906604 26.36964048 + -0.2119 -153.18920724 1.01154321 27.52550357 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6066 +* Number of unique beta determinants 6066 + +.. >>>>> [ RES MEM : 1.368774 GB ] [ VIRT MEM : 8.344875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.078966 s ] [ CPU TIME: 3347.304518 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 31323 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5958515033125877E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9983455575 0.000125 0.960E-02 -153.6146800379 0.000022 0.820E-01 + 2 -154.0281384958 0.000002 0.352E-03 -153.7948302413 0.000013 0.284E-01 + 3 -154.0284695995 0.000000 0.462E-04 -153.8089116430 0.000015 0.304E-02 + 4 -154.0285205704 0.000000 0.222E-05 -153.8133064480 0.000012 0.489E-03 + 5 -154.0285239443 0.000000 0.795E-07 -153.8139107140 0.000004 0.254E-04 + 6 -154.0285240896 0.000000 0.338E-08 -153.8139499903 0.000001 0.154E-05 + 7 -154.0285240958 0.000000 0.144E-09 -153.8139523211 0.000000 0.842E-07 + 8 -154.0285240961 0.000000 0.764E-11 -153.8139524450 0.000000 0.660E-08 + 9 -154.0285240961 0.000000 0.609E-12 -153.8139524544 0.000000 0.906E-09 + 10 -154.0285240961 0.000000 0.342E-13 -153.8139524557 0.000000 0.801E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.413284 GB ] [ VIRT MEM : 8.388527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.876514 s ] [ CPU TIME: 3403.787045 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.397903 GB ] [ VIRT MEM : 8.367355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.878965 s ] [ CPU TIME: 3403.961273 s ] <<<<< .. + +* Energy of state 1 -154.0285240960930 +* S^2 of state 1 0.2193797728882580E-11 +* Energy of state 2 -153.8139524556991 +* S^2 of state 2 0.1405825207906817E-09 +* Saved determinants 31323 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2975172 1.890647 + # Total weight 0.2975172 2.144531 + +.. >>>>> [ RES MEM : 1.388233 GB ] [ VIRT MEM : 8.356113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.632240 s ] [ CPU TIME: 3439.955918 s ] <<<<< .. + +* Number of generators 31286 + +.. >>>>> [ RES MEM : 1.388233 GB ] [ VIRT MEM : 8.356113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.632631 s ] [ CPU TIME: 3439.984193 s ] <<<<< .. + +* Number of selectors 31286 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0285240960930 +* PT2 Energy denominator -153.8139524556991 + +.. >>>>> [ RES MEM : 1.395641 GB ] [ VIRT MEM : 8.363277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.661363 s ] [ CPU TIME: 3442.018665 s ] <<<<< .. + +* Number of generators 31179 + +.. >>>>> [ RES MEM : 1.395641 GB ] [ VIRT MEM : 8.363277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.662021 s ] [ CPU TIME: 3442.065815 s ] <<<<< .. + +* Number of selectors 31179 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 36567 +* Number of fragmented tasks 4530 +* Number of threads for PT2 72 +* Memory (Gb) 0.3512245168164372 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1839795914 0.130E-02 0.6619069916 0.0419152825 3.8569 + 7 -154.1841540207 0.927E-03 0.6638115684 0.0419120241 5.6652 + 12 -154.1838835423 0.606E-03 0.6619886108 0.0418765556 6.7315 + 17 -154.1835331348 0.413E-03 0.6603061026 0.0418024040 7.8743 + 20 -154.1836252758 0.355E-03 0.6614013943 0.0417952122 9.0302 + 23 -154.1839383547 0.315E-03 0.6628792641 0.0418635135 10.2082 + 28 -154.1838005599 0.253E-03 0.6622229147 0.0418325980 11.3072 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.819275 GB ] [ VIRT MEM : 8.718609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.891197 s ] [ CPU TIME: 4372.701263 s ] <<<<< .. + +* Number of generators 31247 + +.. >>>>> [ RES MEM : 1.819275 GB ] [ VIRT MEM : 8.718609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.891574 s ] [ CPU TIME: 4372.728719 s ] <<<<< .. + +* Number of selectors 31247 +* Number of comb teeth 99 +* pt2_n_tasks_max 4 +* Number of tasks 36005 +* Number of fragmented tasks 4074 +* Number of threads for PT2 72 +* Memory (Gb) 0.3512278485670686 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0123460135 0.695E-03 0.8016043144 0.0557425747 3.7728 + 6 -154.0123176119 0.423E-03 0.8016634753 0.0557487691 5.2730 + 7 -154.0122908261 0.312E-03 0.8021818614 0.0557178602 7.0539 + 15 -154.0125700561 0.193E-03 0.8034393014 0.0557851888 8.7049 +========== ================= =========== =============== =============== ================= + n_d = 44297 + Using pt2-matching weight in selection + # PT2 weight 0.2975172 1.890647 + # Total weight 0.2975172 2.144531 + +.. >>>>> [ RES MEM : 1.805866 GB ] [ VIRT MEM : 8.706127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.733200 s ] [ CPU TIME: 4996.987296 s ] <<<<< .. + +* Number of generators 31286 + +.. >>>>> [ RES MEM : 1.805866 GB ] [ VIRT MEM : 8.706127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.733573 s ] [ CPU TIME: 4997.014015 s ] <<<<< .. + +* Number of selectors 31286 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.1570038 3.375000 + # Total weight 0.1570038 3.828209 +* Correlation ratio 0.7195752711597775 + +Summary at N_det = 31323 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02852410 -153.81395246 +# Excit. (au) 0.00000000 0.21457164 +# Excit. (eV) 0.00000000 5.83879401 +# PT2 -0.15521565 0.00023995 -0.19870118 0.00019938 +# rPT2 -0.14898497 0.00023032 -0.18819867 0.00018884 +# +# E+PT2 -154.18373974 0.00023995 -154.01265364 0.00019938 +# E+rPT2 -154.17750907 0.00023032 -154.00215113 0.00018884 +# Excit. (au) 0.00000000 0.00033934 0.17108610 0.00031198 +# Excit. (eV) 0.00000000 0.00923400 4.65549181 0.00848929 +# ============ ============================= ============================= + + N_det = 31323 + N_states = 2 + N_sop = 6224 + + * State 1 + < S^2 > = 2.193797728882580E-012 + E = -154.028524096093 + Variance = 0.661875294028200 + PT norm = 0.204501416329726 + PT2 = -0.155215645548736 + rPT2 = -0.148984970530755 + E+PT2 = -154.183739741642 +/- 2.399517304604494E-004 + E+rPT2 = -154.177509066624 +/- 2.303195748409834E-004 + + * State 2 + < S^2 > = 1.405825207906817E-010 + E = -153.813952455699 + Variance = 0.803823878737814 + PT norm = 0.236231746652315 + PT2 = -0.198701182902266 + rPT2 = -0.188198673474229 + E+PT2 = -154.012653638601 +/- 1.993785917136187E-004 + E+rPT2 = -154.002151129173 +/- 1.888402773028231E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.214571640393842 5.83879401473295 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.171086103040313 4.65549180964564 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.175357937450372 4.77173439016374 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.756920086587 + Vee = 148.922081987073 + Vecp = 0.000000000000000E+000 + T = 153.967742366805 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.076706594779 + Vee = 147.650138024145 + Vecp = 0.000000000000000E+000 + T = 153.774044478319 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1738 -154.20857407 + -0.2430 -154.20367130 + -0.3055 -154.20437714 + -0.3531 -154.20333665 + -0.3885 -154.20269146 + -0.4110 -154.20248793 + -0.4285 -154.20200171 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3636 -154.02779445 0.18077962 4.91926597 + -0.4039 -154.03293193 0.17073937 4.64605669 + -0.2800 -153.85928067 0.34509648 9.39055717 + -0.1848 -153.57435210 0.62898456 17.11554830 + -0.1908 -153.46617480 0.73651666 20.04164694 + -0.1920 -153.40587337 0.79661457 21.67699496 + -0.1140 -153.35851810 0.84348361 22.95236701 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13418 +* Number of unique beta determinants 13418 + +.. >>>>> [ RES MEM : 1.815426 GB ] [ VIRT MEM : 8.709522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.127015 s ] [ CPU TIME: 5024.967628 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 75640 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1400774531066418 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0285174604 0.000004 0.137E-02 -153.8137542200 0.000141 0.287E-01 + 2 -154.0334794687 0.000000 0.120E-03 -153.9026395867 0.000006 0.128E-02 + 3 -154.0336097769 0.000000 0.131E-04 -153.9040160849 0.000001 0.130E-03 + 4 -154.0336267708 0.000000 0.304E-05 -153.9041587636 0.000000 0.199E-04 + 5 -154.0336295698 0.000000 0.140E-06 -153.9041764036 0.000000 0.183E-05 + 6 -154.0336297489 0.000000 0.635E-08 -153.9041787283 0.000000 0.135E-06 + 7 -154.0336297604 0.000000 0.309E-09 -153.9041789673 0.000000 0.955E-08 + 8 -154.0336297609 0.000000 0.140E-10 -153.9041789847 0.000000 0.593E-09 + 9 -154.0336297610 0.000000 0.697E-12 -153.9041789858 0.000000 0.449E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.898132 GB ] [ VIRT MEM : 8.810009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.863901 s ] [ CPU TIME: 5221.495296 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.864464 GB ] [ VIRT MEM : 8.758732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.868515 s ] [ CPU TIME: 5221.827538 s ] <<<<< .. + +* Energy of state 1 -154.0336297609716 +* S^2 of state 1 0.1165987475608464E-11 +* Energy of state 2 -153.9041789857743 +* S^2 of state 2 0.2243877521249643E-09 +* Saved determinants 75640 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.1570038 3.375000 + # Total weight 0.1570038 3.888803 + +.. >>>>> [ RES MEM : 1.834553 GB ] [ VIRT MEM : 8.724548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.204381 s ] [ CPU TIME: 5271.625851 s ] <<<<< .. + +* Number of generators 75412 + +.. >>>>> [ RES MEM : 1.834553 GB ] [ VIRT MEM : 8.724548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.204924 s ] [ CPU TIME: 5271.665173 s ] <<<<< .. + +* Number of selectors 75412 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.0336297609716 +* PT2 Energy denominator -153.9041789857743 + +.. >>>>> [ RES MEM : 1.853733 GB ] [ VIRT MEM : 8.743172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.254953 s ] [ CPU TIME: 5275.257675 s ] <<<<< .. + +* Number of generators 74895 + +.. >>>>> [ RES MEM : 1.853733 GB ] [ VIRT MEM : 8.743172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.255400 s ] [ CPU TIME: 5275.290565 s ] <<<<< .. + +* Number of selectors 74895 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 82841 +* Number of fragmented tasks 5144 +* Number of threads for PT2 72 +* Memory (Gb) 0.8383482122793794 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1839115540 0.128E-02 0.6439322079 0.0401361910 5.3694 + 5 -154.1841341396 0.694E-03 0.6468717715 0.0401050330 6.6884 + 7 -154.1838812855 0.496E-03 0.6460729639 0.0400278531 7.8714 + 11 -154.1843950692 0.349E-03 0.6492706456 0.0401255618 11.6527 + 18 -154.1842854085 0.317E-03 0.6490383052 0.0400924860 13.2644 + 20 -154.1842746720 0.287E-03 0.6489006924 0.0400985885 15.8754 + 34 -154.1844592601 0.264E-03 0.6499205030 0.0401310465 17.0230 + 35 -154.1844518708 0.256E-03 0.6498195324 0.0401315646 18.0765 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.616646 GB ] [ VIRT MEM : 9.359264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.278058 s ] [ CPU TIME: 6615.790780 s ] <<<<< .. + +* Number of generators 75385 + +.. >>>>> [ RES MEM : 2.616646 GB ] [ VIRT MEM : 9.359264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.278538 s ] [ CPU TIME: 6615.825311 s ] <<<<< .. + +* Number of selectors 75385 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 87713 +* Number of fragmented tasks 9376 +* Number of threads for PT2 72 +* Memory (Gb) 0.8383724352344870 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0233126314 0.234E-02 0.5474398470 0.0291914835 7.7453 + 4 -154.0222207135 0.199E-02 0.5417933754 0.0289761529 9.1464 + 6 -154.0227244794 0.125E-02 0.5439277986 0.0291303471 11.0214 + 8 -154.0228494462 0.945E-03 0.5429884805 0.0292345443 14.8913 + 15 -154.0222074287 0.587E-03 0.5404220311 0.0290620953 17.0656 + 17 -154.0221746595 0.501E-03 0.5407958850 0.0290299286 18.8689 + 22 -154.0222356696 0.463E-03 0.5417679809 0.0290138783 20.6344 + 27 -154.0221787456 0.402E-03 0.5416249015 0.0289974080 22.3465 + 29 -154.0221602038 0.371E-03 0.5412766823 0.0290037263 24.0144 + 34 -154.0221079640 0.334E-03 0.5411776254 0.0289912692 26.3365 + 41 -154.0221909385 0.277E-03 0.5417698127 0.0290012450 29.3552 + 42 -154.0221762156 0.271E-03 0.5415030982 0.0290034638 32.5214 + 60 -154.0223594652 0.235E-03 0.5426639707 0.0290290231 34.0096 + 63 -154.0223670214 0.225E-03 0.5426855656 0.0290312246 36.0582 + 71 -154.0223307362 0.194E-03 0.5426311464 0.0290211923 37.8821 +========== ================= =========== =============== =============== ================= + n_d = 106971 + Using pt2-matching weight in selection + # PT2 weight 0.1570038 3.375000 + # Total weight 0.1570038 3.888803 + +.. >>>>> [ RES MEM : 2.663166 GB ] [ VIRT MEM : 9.382942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.700560 s ] [ CPU TIME: 9344.400126 s ] <<<<< .. + +* Number of generators 75412 + +.. >>>>> [ RES MEM : 2.663166 GB ] [ VIRT MEM : 9.382942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.701017 s ] [ CPU TIME: 9344.433524 s ] <<<<< .. + +* Number of selectors 75412 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.4710113 1.412766 + # Total weight 0.4710113 1.627843 +* Correlation ratio 0.7275602697451571 + +Summary at N_det = 75640 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03362976 -153.90417899 +# Excit. (au) 0.00000000 0.12945078 +# Excit. (eV) 0.00000000 3.52253639 +# PT2 -0.15089029 0.00024462 -0.11816095 0.00019369 +# rPT2 -0.14506597 0.00023517 -0.11482850 0.00018823 +# +# E+PT2 -154.18452005 0.00024462 -154.02233994 0.00019369 +# E+rPT2 -154.17869573 0.00023517 -154.01900749 0.00018823 +# Excit. (au) 0.00000000 0.00034594 0.16218012 0.00031201 +# Excit. (eV) 0.00000000 0.00941348 4.41314744 0.00849034 +# ============ ============================= ============================= + + N_det = 75640 + N_states = 2 + N_sop = 13089 + + * State 1 + < S^2 > = 1.165987475608464E-012 + E = -154.033629760972 + Variance = 0.650092796551456 + PT norm = 0.200373318834380 + PT2 = -0.150890289621927 + rPT2 = -0.145065968328118 + E+PT2 = -154.184520050594 +/- 2.446157847396756E-004 + E+rPT2 = -154.178695729300 +/- 2.351736865938589E-004 + + * State 2 + < S^2 > = 2.243877521249643E-010 + E = -153.904178985774 + Variance = 0.542746575424373 + PT norm = 0.170355685390975 + PT2 = -0.118160949634957 + rPT2 = -0.114828504760827 + E+PT2 = -154.022339935409 +/- 1.936905106704138E-004 + E+rPT2 = -154.019007490535 +/- 1.882279365167240E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.129450775197370 3.52253638942042 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.162180115184339 4.41314744161407 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.159688238764659 4.34534000397703 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.744163351869 + Vee = 148.892999467488 + Vecp = 0.000000000000000E+000 + T = 153.978962486794 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.128107234977 + Vee = 147.559857033145 + Vecp = 0.000000000000000E+000 + T = 153.825499579442 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1490 -154.22262129 + -0.1738 -154.20998920 + -0.2430 -154.20463974 + -0.3055 -154.20494161 + -0.3531 -154.20396288 + -0.3885 -154.20335155 + -0.4110 -154.20313059 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1882 -154.04538866 0.17723263 4.82274743 + -0.3636 -154.03508918 0.17490002 4.75927389 + -0.4039 -154.03721760 0.16742214 4.55579033 + -0.2800 -153.99075128 0.21419033 5.82841802 + -0.1848 -153.82147974 0.38248314 10.40790053 + -0.1908 -153.72362046 0.47973109 13.05415294 + -0.1920 -153.65669560 0.54643499 14.86925929 + =========== =================== =================== =================== + +* Number of unique beta determinants 29279 +* Number of unique alpha determinants 29279 + +.. >>>>> [ RES MEM : 2.685005 GB ] [ VIRT MEM : 9.403736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.935913 s ] [ CPU TIME: 9432.844340 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 182599 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3287826925516129 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0336240854 0.000006 0.153E-01 -153.9040296081 0.000197 0.917E-02 + 2 -154.0833169370 0.000001 0.533E-03 -153.9336428118 0.000009 0.242E-02 + 3 -154.0838374883 0.000000 0.801E-04 -153.9352793756 0.000001 0.424E-03 + 4 -154.0839202344 0.000000 0.697E-05 -153.9362334850 0.000001 0.172E-03 + 5 -154.0839348216 0.000000 0.117E-05 -153.9364952198 0.000001 0.135E-04 + 6 -154.0839367304 0.000000 0.923E-07 -153.9365175508 0.000000 0.114E-05 + 7 -154.0839369108 0.000000 0.611E-08 -153.9365196946 0.000000 0.104E-06 + 8 -154.0839369227 0.000000 0.424E-09 -153.9365198819 0.000000 0.924E-08 + 9 -154.0839369236 0.000000 0.338E-10 -153.9365198992 0.000000 0.943E-09 + 10 -154.0839369236 0.000000 0.189E-11 -153.9365199010 0.000000 0.774E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.881962 GB ] [ VIRT MEM : 9.645676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.979586 s ] [ CPU TIME: 10220.621129 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.792236 GB ] [ VIRT MEM : 9.522621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.990979 s ] [ CPU TIME: 10221.440622 s ] <<<<< .. + +* Energy of state 1 -154.0839369236261 +* S^2 of state 1 0.3762898495785720E-11 +* Energy of state 2 -153.9365199009508 +* S^2 of state 2 0.2229371024816434E-10 +* Saved determinants 182599 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4710113 1.412766 + # Total weight 0.4710113 1.746989 + +.. >>>>> [ RES MEM : 2.305153 GB ] [ VIRT MEM : 9.025219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.922515 s ] [ CPU TIME: 10291.507327 s ] <<<<< .. + +* Number of generators 181607 + +.. >>>>> [ RES MEM : 2.305153 GB ] [ VIRT MEM : 9.025219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.923223 s ] [ CPU TIME: 10291.558322 s ] <<<<< .. + +* Number of selectors 181607 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.0839369236261 +* PT2 Energy denominator -153.9365199009508 + +.. >>>>> [ RES MEM : 2.351547 GB ] [ VIRT MEM : 9.071983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.043840 s ] [ CPU TIME: 10300.209832 s ] <<<<< .. + +* Number of generators 178910 + +.. >>>>> [ RES MEM : 2.351547 GB ] [ VIRT MEM : 9.071983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.044550 s ] [ CPU TIME: 10300.261426 s ] <<<<< .. + +* Number of selectors 178910 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 209546 +* Number of fragmented tasks 7552 +* Number of threads for PT2 72 +* Memory (Gb) 2.013959600403905 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1902934535 0.983E-03 0.5075187781 0.0253432715 10.9753 + 4 -154.1903247924 0.477E-03 0.5074830406 0.0253588377 15.4506 + 9 -154.1898136513 0.531E-03 0.5022793847 0.0253537706 18.3770 + 14 -154.1901107758 0.375E-03 0.5048037199 0.0253844840 20.2619 + 15 -154.1901691315 0.337E-03 0.5049392728 0.0254013189 21.4571 + 19 -154.1898819384 0.294E-03 0.5024549939 0.0253732452 23.5211 + 21 -154.1898233565 0.287E-03 0.5018547234 0.0253705939 27.9811 + 28 -154.1900451005 0.298E-03 0.5035097170 0.0253959904 30.4542 + 34 -154.1901529993 0.255E-03 0.5039057605 0.0254246263 35.6092 + 43 -154.1899088595 0.229E-03 0.5021460416 0.0253908598 37.1291 + 44 -154.1899154625 0.221E-03 0.5022171070 0.0253901935 38.1663 + 46 -154.1899501979 0.221E-03 0.5025890891 0.0253911407 39.5422 + 48 -154.1900126758 0.222E-03 0.5027425682 0.0254096989 41.3082 + 56 -154.1900415994 0.202E-03 0.5032200566 0.0254065023 44.2136 + 63 -154.1899151884 0.183E-03 0.5021643550 0.0253954882 47.6700 + 71 -154.1898877117 0.175E-03 0.5020509892 0.0253879757 48.9807 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.066799 GB ] [ VIRT MEM : 9.647324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.156999 s ] [ CPU TIME: 13835.423344 s ] <<<<< .. + +* Number of generators 181499 + +.. >>>>> [ RES MEM : 3.066799 GB ] [ VIRT MEM : 9.647324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.157711 s ] [ CPU TIME: 13835.474400 s ] <<<<< .. + +* Number of selectors 181499 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 229643 +* Number of fragmented tasks 13253 +* Number of threads for PT2 72 +* Memory (Gb) 2.014125994332135 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0311429725 0.170E-02 0.4624626201 0.0214991001 14.4278 + 5 -154.0313874894 0.102E-02 0.4645809012 0.0214896194 18.4310 + 7 -154.0312789612 0.629E-03 0.4643186373 0.0214584369 22.5181 + 9 -154.0318793809 0.643E-03 0.4695376483 0.0215087539 27.3644 + 14 -154.0320179358 0.562E-03 0.4704920932 0.0215408087 29.3669 + 15 -154.0318625927 0.522E-03 0.4698063371 0.0215083554 31.1558 + 17 -154.0321153461 0.503E-03 0.4708819449 0.0215628966 32.5730 + 18 -154.0323379693 0.525E-03 0.4728528608 0.0215809138 34.5707 + 23 -154.0328281336 0.505E-03 0.4767405637 0.0216307562 37.3509 + 26 -154.0326289046 0.512E-03 0.4757974058 0.0215897053 38.8097 + 28 -154.0328042028 0.492E-03 0.4767573389 0.0216222154 41.1279 + 29 -154.0327473209 0.478E-03 0.4767202965 0.0216043336 42.6798 + 31 -154.0326997597 0.429E-03 0.4763581619 0.0216004292 44.5589 + 32 -154.0326219650 0.422E-03 0.4757519784 0.0215928226 47.3929 + 39 -154.0326130252 0.344E-03 0.4754574792 0.0215970686 50.5939 + 40 -154.0326243708 0.342E-03 0.4752139463 0.0216113494 51.6001 + 42 -154.0326296325 0.327E-03 0.4751913324 0.0216129482 52.8031 + 43 -154.0326352470 0.319E-03 0.4753820701 0.0216092156 56.9955 + 47 -154.0326387984 0.278E-03 0.4753478008 0.0216095391 58.0488 + 49 -154.0326430589 0.279E-03 0.4755306258 0.0216046222 59.0730 + 52 -154.0326526193 0.262E-03 0.4755027967 0.0216074097 60.7175 + 55 -154.0326622208 0.243E-03 0.4754982936 0.0216110213 62.3776 + 60 -154.0325905106 0.224E-03 0.4753321171 0.0215897773 63.5490 + 63 -154.0326632826 0.218E-03 0.4758684794 0.0215991724 64.8971 + 65 -154.0326605468 0.213E-03 0.4759228415 0.0215967613 66.8429 + 68 -154.0326604481 0.211E-03 0.4757792744 0.0216009502 68.1509 + 69 -154.0326532502 0.208E-03 0.4758599628 0.0215958078 69.3328 + 74 -154.0326655123 0.202E-03 0.4761466178 0.0215909660 72.2424 + 77 -154.0327105497 0.197E-03 0.4762178783 0.0216051487 74.3925 + 85 -154.0329073888 0.217E-03 0.4772936069 0.0216426004 76.1473 + 87 -154.0329258670 0.215E-03 0.4774272251 0.0216455127 81.5388 + 100 -154.0327147765 0.192E-03 0.4762823558 0.0216043225 83.3821 + 104 -154.0326667832 0.188E-03 0.4760643969 0.0215925098 87.1833 + 114 -154.0327266896 0.172E-03 0.4766116239 0.0215971941 88.7128 + 118 -154.0326921719 0.168E-03 0.4764444432 0.0215897206 90.3131 + 119 -154.0326914818 0.167E-03 0.4764276534 0.0215900777 93.2032 +========== ================= =========== =============== =============== ================= + n_d = 258233 + Using pt2-matching weight in selection + # PT2 weight 0.4710113 1.412766 + # Total weight 0.4710113 1.746989 + +.. >>>>> [ RES MEM : 3.312878 GB ] [ VIRT MEM : 9.780315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.228239 s ] [ CPU TIME: 20518.639745 s ] <<<<< .. + +* Number of generators 181607 + +.. >>>>> [ RES MEM : 3.312878 GB ] [ VIRT MEM : 9.780315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.228974 s ] [ CPU TIME: 20518.692543 s ] <<<<< .. + +* Number of selectors 181607 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.134415 0.7821112 + # Total weight 1.134415 0.9671378 +* Correlation ratio 0.8090419885117737 + +Summary at N_det = 182599 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08393692 -153.93651990 +# Excit. (au) 0.00000000 0.14741702 +# Excit. (eV) 0.00000000 4.01142308 +# PT2 -0.10593446 0.00015652 -0.09617158 0.00016707 +# rPT2 -0.10331287 0.00015265 -0.09413911 0.00016354 +# +# E+PT2 -154.18987138 0.00015652 -154.03269148 0.00016707 +# E+rPT2 -154.18724979 0.00015265 -154.03065901 0.00016354 +# Excit. (au) 0.00000000 0.00022136 0.15717990 0.00022894 +# Excit. (eV) 0.00000000 0.00602341 4.27708463 0.00622975 +# ============ ============================= ============================= + + N_det = 182599 + N_states = 2 + N_sop = 26193 + + * State 1 + < S^2 > = 3.762898495785720E-012 + E = -154.083936923626 + Variance = 0.502202700051553 + PT norm = 0.159296119920042 + PT2 = -0.105934459144605 + rPT2 = -0.103312868873894 + E+PT2 = -154.189871382771 +/- 1.565223883178654E-004 + E+rPT2 = -154.187249792500 +/- 1.526488841373004E-004 + + * State 2 + < S^2 > = 2.229371024816434E-011 + E = -153.936519900951 + Variance = 0.476427653448144 + PT norm = 0.146935624201527 + PT2 = -9.617158089451652E-002 + rPT2 = -9.413911019461918E-002 + E+PT2 = -154.032691481845 +/- 1.670743935483959E-004 + E+rPT2 = -154.030659011145 +/- 1.635434771754740E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.147417022675256 4.01142307569709 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.157179900925345 4.27708462812105 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156590781354538 4.26105386181067 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.822698637316 + Vee = 148.869715128403 + Vecp = 0.000000000000000E+000 + T = 154.030474948670 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.556823068406 + Vee = 147.859404014169 + Vecp = 0.000000000000000E+000 + T = 153.922327516671 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1451 -154.20841576 + -0.1490 -154.20894351 + -0.1738 -154.20915249 + -0.2430 -154.20622412 + -0.3055 -154.20589722 + -0.3531 -154.20496191 + -0.3885 -154.20435940 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1148 -154.08367476 0.12474100 3.39437682 + -0.1882 -154.05483718 0.15410633 4.19344843 + -0.3636 -154.04199093 0.16716156 4.54869952 + -0.4039 -154.04295979 0.16326433 4.44265037 + -0.2800 -154.02674126 0.17915596 4.87508391 + -0.1848 -153.92036290 0.28459901 7.74433647 + -0.1908 -153.84942844 0.35493096 9.65816720 + =========== =================== =================== =================== + +* Number of unique beta determinants 62207 +* Number of unique alpha determinants 62207 + +.. >>>>> [ RES MEM : 2.814178 GB ] [ VIRT MEM : 9.266632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298.520740 s ] [ CPU TIME: 20826.001929 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 440415 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7679735571146011 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0838903119 0.000027 0.976E-02 -153.9362565952 0.000151 0.502E-02 + 2 -154.1160444756 0.000001 0.325E-03 -153.9536749501 0.000004 0.120E-02 + 3 -154.1165387009 0.000000 0.278E-04 -153.9545760421 0.000001 0.250E-03 + 4 -154.1165897194 0.000000 0.585E-05 -153.9551542800 0.000002 0.940E-04 + 5 -154.1165998736 0.000000 0.122E-05 -153.9553502356 0.000000 0.920E-05 + 6 -154.1166017331 0.000000 0.105E-06 -153.9553674450 0.000000 0.110E-05 + 7 -154.1166019666 0.000000 0.914E-08 -153.9553696135 0.000000 0.114E-06 + 8 -154.1166019849 0.000000 0.713E-09 -153.9553698197 0.000000 0.883E-08 + 9 -154.1166019865 0.000000 0.884E-10 -153.9553698375 0.000000 0.119E-08 + 10 -154.1166019867 0.000000 0.904E-11 -153.9553698395 0.000000 0.131E-09 + 11 -154.1166019867 0.000000 0.120E-11 -153.9553698397 0.000000 0.250E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.242290 GB ] [ VIRT MEM : 9.754700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340.205758 s ] [ CPU TIME: 23710.323334 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.733856 GB ] [ VIRT MEM : 9.185810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340.284239 s ] [ CPU TIME: 23715.960469 s ] <<<<< .. + +* Energy of state 1 -154.1166019867309 +* S^2 of state 1 0.5108536621741388E-12 +* Energy of state 2 -153.9553698397427 +* S^2 of state 2 0.4446635264831644E-10 +* Saved determinants 440415 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.134415 0.7821112 + # Total weight 1.134415 1.029442 + +.. >>>>> [ RES MEM : 2.715099 GB ] [ VIRT MEM : 9.160683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 347.055615 s ] [ CPU TIME: 23825.708749 s ] <<<<< .. + +* Number of generators 437384 + +.. >>>>> [ RES MEM : 2.715099 GB ] [ VIRT MEM : 9.160683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 347.056911 s ] [ CPU TIME: 23825.802245 s ] <<<<< .. + +* Number of selectors 437384 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* PT2 Energy denominator -154.1166019867309 +* PT2 Energy denominator -153.9553698397427 + +.. >>>>> [ RES MEM : 2.864586 GB ] [ VIRT MEM : 9.311317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 347.393333 s ] [ CPU TIME: 23849.960936 s ] <<<<< .. + +* Number of generators 429672 + +.. >>>>> [ RES MEM : 2.864586 GB ] [ VIRT MEM : 9.311317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 347.394604 s ] [ CPU TIME: 23850.052812 s ] <<<<< .. + +* Number of selectors 429672 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* Number of tasks 503376 +* Number of fragmented tasks 9953 +* Number of threads for PT2 72 +* Memory (Gb) 4.847712388038635 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1959713712 0.100E-02 0.4207277067 0.0165282876 24.6128 + 4 -154.1957752472 0.905E-03 0.4181592589 0.0165189537 28.4437 + 5 -154.1959402383 0.707E-03 0.4174305962 0.0165964669 32.5813 + 6 -154.1960822918 0.588E-03 0.4179048420 0.0166494629 34.5535 + 7 -154.1957243635 0.691E-03 0.4160886505 0.0165759183 40.0748 + 11 -154.1956742923 0.500E-03 0.4163368879 0.0165399482 44.8500 + 14 -154.1954118172 0.700E-03 0.4147554314 0.0164884214 49.8511 + 15 -154.1958521244 0.791E-03 0.4165660221 0.0165890636 52.4837 + 19 -154.1957137519 0.659E-03 0.4158945235 0.0165509354 53.5327 + 20 -154.1953986328 0.690E-03 0.4135703599 0.0165120839 57.0422 + 21 -154.1953113927 0.662E-03 0.4130039228 0.0164974434 58.8577 + 25 -154.1951620441 0.587E-03 0.4120281992 0.0164702684 60.7777 + 27 -154.1950643202 0.547E-03 0.4111098977 0.0164653422 62.9368 + 28 -154.1949914496 0.532E-03 0.4107874777 0.0164483610 65.6647 + 29 -154.1948985333 0.507E-03 0.4099959675 0.0164388008 71.3027 + 32 -154.1950657300 0.474E-03 0.4108245957 0.0164743638 76.4237 + 38 -154.1950284343 0.406E-03 0.4108856059 0.0164616137 77.6267 + 39 -154.1949826411 0.399E-03 0.4104947991 0.0164561572 83.0547 + 43 -154.1949436708 0.364E-03 0.4101459918 0.0164532399 86.2456 + 46 -154.1949655664 0.339E-03 0.4102173576 0.0164579713 87.9699 + 49 -154.1948156747 0.328E-03 0.4096215588 0.0164236396 89.9445 + 50 -154.1948011947 0.322E-03 0.4095810253 0.0164194671 91.7847 + 54 -154.1948887282 0.284E-03 0.4100168714 0.0164387425 99.0025 + 58 -154.1948453384 0.266E-03 0.4096322442 0.0164348589 100.4158 + 67 -154.1948061390 0.226E-03 0.4090418519 0.0164388419 102.0471 + 71 -154.1948333390 0.219E-03 0.4092130333 0.0164427951 104.0107 + 73 -154.1948299248 0.213E-03 0.4090156002 0.0164479138 105.1028 + 74 -154.1948312621 0.210E-03 0.4090881351 0.0164460003 106.5747 + 78 -154.1948685131 0.206E-03 0.4096022696 0.0164444389 108.1370 + 82 -154.1948705733 0.214E-03 0.4096949395 0.0164423382 111.9429 + 85 -154.1948971166 0.205E-03 0.4100088408 0.0164422755 114.1167 + 87 -154.1949311828 0.202E-03 0.4101919134 0.0164491603 117.1417 + 92 -154.1948741260 0.193E-03 0.4099009735 0.0164380833 123.0197 + 107 -154.1948231039 0.170E-03 0.4096305597 0.0164269392 126.8737 + 111 -154.1947724350 0.160E-03 0.4092138422 0.0164214279 129.8377 + 116 -154.1947859269 0.156E-03 0.4092673011 0.0164240119 135.9784 + 117 -154.1948089332 0.157E-03 0.4093882796 0.0164282762 137.4889 + 122 -154.1948146566 0.153E-03 0.4095183448 0.0164266744 139.0826 + 124 -154.1948037412 0.152E-03 0.4093980878 0.0164269409 141.0567 + 138 -154.1948562190 0.142E-03 0.4096459474 0.0164380114 143.7410 + 143 -154.1948450282 0.137E-03 0.4095747635 0.0164359240 146.8207 + 147 -154.1948015079 0.135E-03 0.4093012094 0.0164286221 150.4634 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.154972 GB ] [ VIRT MEM : 9.674507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.706948 s ] [ CPU TIME: 34622.610755 s ] <<<<< .. + +* Number of generators 436231 + +.. >>>>> [ RES MEM : 3.154972 GB ] [ VIRT MEM : 9.674507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.708230 s ] [ CPU TIME: 34622.702048 s ] <<<<< .. + +* Number of selectors 436231 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* Number of tasks 544326 +* Number of fragmented tasks 16983 +* Number of threads for PT2 72 +* Memory (Gb) 4.848075037337839 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0373765112 0.233E-02 0.4269620647 0.0173524659 32.3577 + 4 -154.0387662901 0.203E-02 0.4337040237 0.0176334496 35.6674 + 5 -154.0386617770 0.162E-02 0.4332010790 0.0175915530 40.5270 + 6 -154.0393002275 0.144E-02 0.4362723380 0.0177281595 44.6440 + 8 -154.0394434992 0.102E-02 0.4373920346 0.0177436598 54.4380 + 13 -154.0394870606 0.623E-03 0.4372117457 0.0177868591 58.9500 + 15 -154.0397607375 0.649E-03 0.4385028052 0.0178442717 60.4341 + 17 -154.0396770553 0.609E-03 0.4369167253 0.0178675303 63.3210 + 18 -154.0394645926 0.613E-03 0.4359826798 0.0178144204 69.7090 + 20 -154.0392133604 0.580E-03 0.4345693908 0.0177676559 73.8930 + 24 -154.0390485710 0.490E-03 0.4340382862 0.0177292237 79.2907 + 25 -154.0390330837 0.470E-03 0.4341694864 0.0177166866 80.9222 + 27 -154.0388415569 0.455E-03 0.4335506476 0.0176672515 84.2350 + 28 -154.0387217301 0.455E-03 0.4326154148 0.0176542398 87.0200 + 30 -154.0386033434 0.463E-03 0.4317501326 0.0176407593 91.5935 + 33 -154.0384379518 0.451E-03 0.4306063273 0.0176184989 95.4390 + 35 -154.0384643601 0.430E-03 0.4307333212 0.0176210892 97.1014 + 36 -154.0385361848 0.424E-03 0.4311238613 0.0176340867 99.3900 + 41 -154.0385871599 0.386E-03 0.4314390015 0.0176432853 107.2437 + 42 -154.0386869245 0.390E-03 0.4320012753 0.0176621763 112.0901 + 47 -154.0386143082 0.367E-03 0.4319013625 0.0176376800 115.3590 + 49 -154.0386506937 0.361E-03 0.4319325776 0.0176483813 118.5690 + 53 -154.0386286878 0.340E-03 0.4317094756 0.0176476072 121.3610 + 54 -154.0387187950 0.329E-03 0.4320968623 0.0176699358 124.0790 + 58 -154.0386359827 0.310E-03 0.4317166613 0.0176541773 127.2492 + 61 -154.0386781262 0.297E-03 0.4318728971 0.0176652698 129.1640 + 62 -154.0386286469 0.297E-03 0.4315665676 0.0176568552 133.5770 + 63 -154.0386133779 0.292E-03 0.4315280387 0.0176528764 135.6480 + 71 -154.0386501804 0.297E-03 0.4318041990 0.0176563973 137.4740 + 74 -154.0385990967 0.292E-03 0.4314636452 0.0176486838 139.9180 + 77 -154.0386144937 0.282E-03 0.4315001291 0.0176528705 141.8761 + 80 -154.0386096577 0.269E-03 0.4313698241 0.0176539508 146.0560 + 84 -154.0384852009 0.264E-03 0.4307091233 0.0176294512 151.6224 + 89 -154.0385279638 0.254E-03 0.4309895080 0.0176370505 153.4692 + 91 -154.0385697847 0.254E-03 0.4311432685 0.0176473093 157.1892 + 96 -154.0385338705 0.243E-03 0.4308609675 0.0176440810 160.4210 + 103 -154.0385535594 0.225E-03 0.4308847867 0.0176531113 170.7120 + 113 -154.0386042712 0.206E-03 0.4314137892 0.0176550701 177.4240 + 119 -154.0386193786 0.199E-03 0.4315349476 0.0176591777 184.3880 + 123 -154.0386579462 0.196E-03 0.4317976948 0.0176644338 186.7240 + 128 -154.0386039016 0.191E-03 0.4313899314 0.0176574012 189.4700 + 129 -154.0386103598 0.190E-03 0.4314181357 0.0176585535 192.2010 + 136 -154.0387302872 0.180E-03 0.4320885612 0.0176804163 194.4420 + 139 -154.0387605713 0.178E-03 0.4322406633 0.0176866342 197.6270 + 145 -154.0387840629 0.171E-03 0.4324262486 0.0176893633 202.8390 + 152 -154.0387440402 0.162E-03 0.4321151084 0.0176832203 205.4091 + 153 -154.0387496026 0.161E-03 0.4321241910 0.0176849557 207.1447 + 156 -154.0387244367 0.159E-03 0.4320560075 0.0176777913 209.9101 + 159 -154.0387697766 0.162E-03 0.4323304927 0.0176857904 211.4102 + 163 -154.0387897858 0.158E-03 0.4324962899 0.0176881428 214.8887 + 169 -154.0387648566 0.155E-03 0.4324940653 0.0176795715 216.6732 + 171 -154.0387952333 0.154E-03 0.4326509336 0.0176859230 219.2533 + 174 -154.0387552561 0.151E-03 0.4323712601 0.0176797951 221.7629 +========== ================= =========== =============== =============== ================= + n_d = 622840 + Using pt2-matching weight in selection + # PT2 weight 1.134415 0.7821112 + # Total weight 1.134415 1.029442 + +.. >>>>> [ RES MEM : 3.500629 GB ] [ VIRT MEM : 9.932743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.085568 s ] [ CPU TIME: 50519.550413 s ] <<<<< .. + +* Number of generators 437384 + +.. >>>>> [ RES MEM : 3.500629 GB ] [ VIRT MEM : 9.932743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.086823 s ] [ CPU TIME: 50519.641138 s ] <<<<< .. + +* Number of selectors 437384 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 + Using pt2-matching weight in selection + # PT2 weight 1.593395 0.5910926 + # Total weight 1.593395 0.7780165 +* Correlation ratio 0.8594240449176332 + +Summary at N_det = 440415 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11660199 -153.95536984 +# Excit. (au) 0.00000000 0.16123215 +# Excit. (eV) 0.00000000 4.38735190 +# PT2 -0.07820348 0.00013198 -0.08336942 0.00014978 +# rPT2 -0.07693942 0.00012985 -0.08192133 0.00014718 +# +# E+PT2 -154.19480547 0.00013198 -154.03873926 0.00014978 +# E+rPT2 -154.19354140 0.00012985 -154.03729117 0.00014718 +# Excit. (au) 0.00000000 0.00018665 0.15606621 0.00019963 +# Excit. (eV) 0.00000000 0.00507904 4.24677956 0.00543232 +# ============ ============================= ============================= + + N_det = 440415 + N_states = 2 + N_sop = 51733 + + * State 1 + < S^2 > = 5.108536621741388E-013 + E = -154.116601986731 + Variance = 0.409335117262768 + PT norm = 0.128177074631132 + PT2 = -7.820348139512281E-002 + rPT2 = -7.693941584467347E-002 + E+PT2 = -154.194805468126 +/- 1.319824598448953E-004 + E+rPT2 = -154.193541402576 +/- 1.298491215615193E-004 + + * State 2 + < S^2 > = 4.446635264831644E-011 + E = -153.955369839743 + Variance = 0.432299053639635 + PT norm = 0.132953429533704 + PT2 = -8.336941768997555E-002 + rPT2 = -8.192132599715761E-002 + E+PT2 = -154.038739257433 +/- 1.497808216673550E-004 + E+rPT2 = -154.037291165740 +/- 1.471791918418174E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.161232146988198 4.38735190302552 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.156066210693345 4.24677956148255 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156250236835717 4.25178716983502 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.860996643944 + Vee = 148.842013691016 + Vecp = 0.000000000000000E+000 + T = 154.063809329581 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -554.866179030376 + Vee = 148.065361546185 + Vecp = 0.000000000000000E+000 + T = 154.006876007832 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1033 -154.21189595 + -0.1451 -154.20999776 + -0.1490 -154.21014781 + -0.1738 -154.21003721 + -0.2430 -154.20777990 + -0.3055 -154.20708718 + -0.3531 -154.20615694 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0941 -154.08176035 0.13013560 3.54117143 + -0.1148 -154.08293713 0.12706063 3.45749733 + -0.1882 -154.06006315 0.15008467 4.08401337 + -0.3636 -154.04674631 0.16329090 4.44337338 + -0.4039 -154.04712374 0.16065616 4.37167847 + -0.2800 -154.04277858 0.16430860 4.47106661 + -0.1848 -153.96978541 0.23637153 6.43199949 + =========== =================== =================== =================== + +* Number of unique beta determinants 132352 +* Number of unique alpha determinants 132352 + +.. >>>>> [ RES MEM : 3.427921 GB ] [ VIRT MEM : 9.890724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 737.934774 s ] [ CPU TIME: 51492.981486 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1061992 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.799530271440744 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1162351967 0.000108 0.285E-02 -153.9551046429 0.000126 0.265E-02 + 2 -154.1261599691 0.000002 0.210E-03 -153.9647281804 0.000003 0.429E-03 + 3 -154.1263761548 0.000000 0.369E-04 -153.9650917396 0.000001 0.936E-04 + 4 -154.1264283958 0.000000 0.741E-05 -153.9652916200 0.000001 0.416E-04 + 5 -154.1264407816 0.000000 0.647E-06 -153.9653780539 0.000000 0.700E-05 + 6 -154.1264423192 0.000000 0.112E-06 -153.9653904921 0.000000 0.151E-05 + 7 -154.1264425403 0.000000 0.121E-07 -153.9653929826 0.000000 0.154E-06 + 8 -154.1264425671 0.000000 0.155E-08 -153.9653933052 0.000000 0.195E-07 + 9 -154.1264425704 0.000000 0.169E-09 -153.9653933440 0.000000 0.254E-08 + 10 -154.1264425708 0.000000 0.179E-10 -153.9653933489 0.000000 0.257E-09 + 11 -154.1264425709 0.000000 0.251E-11 -153.9653933494 0.000000 0.350E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.309338 GB ] [ VIRT MEM : 10.911896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.554213 s ] [ CPU TIME: 61283.882975 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.264877 GB ] [ VIRT MEM : 9.723896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.701519 s ] [ CPU TIME: 61289.703955 s ] <<<<< .. + +* Energy of state 1 -154.1264425708640 +* S^2 of state 1 0.1914957941460758E-11 +* Energy of state 2 -153.9653933493963 +* S^2 of state 2 0.4545183422410481E-10 +* Saved determinants 1061992 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.593395 0.5910926 + # Total weight 1.593395 0.8060288 + +.. >>>>> [ RES MEM : 3.081791 GB ] [ VIRT MEM : 9.541370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 900.120990 s ] [ CPU TIME: 61516.742760 s ] <<<<< .. + +* Number of generators 1052734 + +.. >>>>> [ RES MEM : 3.081791 GB ] [ VIRT MEM : 9.541370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 900.123609 s ] [ CPU TIME: 61516.928715 s ] <<<<< .. + +* Number of selectors 1052734 +* Number of comb teeth 100 +* pt2_n_tasks_max 106 +* PT2 Energy denominator -154.1264425708640 +* PT2 Energy denominator -153.9653933493963 + +.. >>>>> [ RES MEM : 3.427765 GB ] [ VIRT MEM : 9.889229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 901.035693 s ] [ CPU TIME: 61574.289187 s ] <<<<< .. + +* Number of generators 1035571 + +.. >>>>> [ RES MEM : 3.427765 GB ] [ VIRT MEM : 9.889229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 901.038140 s ] [ CPU TIME: 61574.463186 s ] <<<<< .. + +* Number of selectors 1035571 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1194431 +* Number of fragmented tasks 10810 +* Number of threads for PT2 72 +* Memory (Gb) 9.445877653248608 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1972714699 0.152E-02 0.3879978756 0.0140075518 67.9119 + 4 -154.1967112117 0.119E-02 0.3830269592 0.0139862022 81.0701 + 5 -154.1967677361 0.104E-02 0.3835911076 0.0139784207 90.9339 + 6 -154.1969336154 0.852E-03 0.3844402562 0.0140059298 98.0843 + 8 -154.1968113829 0.640E-03 0.3839958107 0.0139766188 106.8633 + 9 -154.1965068188 0.663E-03 0.3818104417 0.0139257364 115.0685 + 12 -154.1962946826 0.574E-03 0.3803443906 0.0139048773 123.4253 + 14 -154.1965393392 0.543E-03 0.3817394488 0.0139568903 134.4053 + 15 -154.1966588499 0.513E-03 0.3823551245 0.0139787958 143.1863 + 19 -154.1962247909 0.450E-03 0.3800183020 0.0138980230 153.3183 + 20 -154.1964411726 0.463E-03 0.3813972512 0.0139335876 158.1975 + 24 -154.1967089270 0.405E-03 0.3831901265 0.0139715009 159.5089 + 25 -154.1968058326 0.400E-03 0.3840019351 0.0139822917 160.7773 + 27 -154.1966882108 0.379E-03 0.3827211089 0.0139833795 164.8443 + 28 -154.1966276481 0.370E-03 0.3824138295 0.0139703198 170.2863 + 29 -154.1966981318 0.374E-03 0.3826647908 0.0139891038 178.7003 + 30 -154.1966510572 0.365E-03 0.3822026530 0.0139880693 194.6120 + 34 -154.1965585732 0.345E-03 0.3812648067 0.0139805882 198.9905 + 35 -154.1965344563 0.336E-03 0.3811714577 0.0139751644 201.1333 + 37 -154.1965941401 0.316E-03 0.3817176381 0.0139830054 209.1687 + 41 -154.1966125973 0.295E-03 0.3819930738 0.0139828139 223.2493 + 43 -154.1966519060 0.283E-03 0.3821529006 0.0139917971 231.0343 + 47 -154.1965257642 0.274E-03 0.3810453640 0.0139795401 237.4713 + 51 -154.1965994507 0.244E-03 0.3815540114 0.0139890122 239.6084 + 52 -154.1965820144 0.240E-03 0.3814323579 0.0139867165 240.6983 + 54 -154.1965923055 0.244E-03 0.3813700663 0.0139917955 243.3984 + 55 -154.1966156626 0.240E-03 0.3815276651 0.0139961529 244.6903 + 58 -154.1967183554 0.240E-03 0.3823803607 0.0140056124 256.9693 + 62 -154.1966896548 0.223E-03 0.3825108288 0.0139903591 260.9553 + 69 -154.1966474694 0.212E-03 0.3820044222 0.0139900043 266.1754 + 71 -154.1966457969 0.206E-03 0.3819310070 0.0139906977 271.5413 + 73 -154.1967100045 0.213E-03 0.3823555005 0.0139998730 278.0194 + 78 -154.1967507506 0.203E-03 0.3825170414 0.0140095751 288.3173 + 80 -154.1967767765 0.199E-03 0.3826354614 0.0140160331 291.2523 + 91 -154.1968474400 0.190E-03 0.3832822879 0.0140198586 306.2484 + 97 -154.1968697522 0.182E-03 0.3833097632 0.0140274571 308.1283 + 100 -154.1968433687 0.177E-03 0.3830718129 0.0140245864 310.3543 + 103 -154.1968505646 0.173E-03 0.3831420488 0.0140256402 312.1223 + 104 -154.1968568764 0.171E-03 0.3832151308 0.0140261515 317.3064 + 111 -154.1968175103 0.161E-03 0.3829383299 0.0140214451 321.9686 + 113 -154.1967525700 0.154E-03 0.3824400351 0.0140150113 334.1764 + 115 -154.1967648631 0.155E-03 0.3825254753 0.0140169065 354.4943 + 120 -154.1967332314 0.146E-03 0.3822847551 0.0140136346 359.4823 + 136 -154.1967205306 0.130E-03 0.3819891884 0.0140183542 362.3383 + 137 -154.1967230950 0.129E-03 0.3820452402 0.0140174250 366.3983 + 148 -154.1967541870 0.123E-03 0.3822021765 0.0140232761 369.8213 + 149 -154.1967540743 0.122E-03 0.3821842751 0.0140238617 377.5993 + 152 -154.1968001854 0.119E-03 0.3825969315 0.0140276110 386.5633 + 154 -154.1968041020 0.118E-03 0.3826005536 0.0140288083 387.6203 + 162 -154.1968175700 0.114E-03 0.3825832559 0.0140349390 390.6533 + 171 -154.1967910214 0.114E-03 0.3823756300 0.0140317609 392.8151 + 172 -154.1967818970 0.114E-03 0.3823188953 0.0140302495 416.0076 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.906849 GB ] [ VIRT MEM : 10.945694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1321.491883 s ] [ CPU TIME: 91255.009155 s ] <<<<< .. + +* Number of generators 1045001 + +.. >>>>> [ RES MEM : 3.906849 GB ] [ VIRT MEM : 10.945694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1321.494481 s ] [ CPU TIME: 91255.193246 s ] <<<<< .. + +* Number of selectors 1045001 +* Number of comb teeth 100 +* pt2_n_tasks_max 105 +* Number of tasks 1285334 +* Number of fragmented tasks 19832 +* Number of threads for PT2 72 +* Memory (Gb) 9.446382229290903 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0408215714 0.730E-03 0.3996318303 0.0155591828 87.5466 + 5 -154.0414218549 0.694E-03 0.4039436658 0.0156544362 107.7268 + 6 -154.0408690796 0.868E-03 0.4011667032 0.0155320546 110.9398 + 7 -154.0411913575 0.761E-03 0.4027897262 0.0156038308 114.9766 + 8 -154.0412085693 0.655E-03 0.4030957787 0.0155930512 129.0205 + 9 -154.0412967483 0.586E-03 0.4040825192 0.0155944878 138.6625 + 11 -154.0415644690 0.510E-03 0.4063325927 0.0156258815 141.7896 + 12 -154.0415941229 0.465E-03 0.4064038470 0.0156368071 148.0686 + 14 -154.0413488584 0.408E-03 0.4057244754 0.0155582761 154.4576 + 15 -154.0412701742 0.387E-03 0.4053648540 0.0155431693 157.9656 + 17 -154.0412238480 0.342E-03 0.4056535444 0.0155221409 168.5526 + 19 -154.0411936381 0.326E-03 0.4052950581 0.0155211045 181.8186 + 22 -154.0413087331 0.290E-03 0.4063675515 0.0155252725 187.9810 + 23 -154.0412196947 0.291E-03 0.4059751201 0.0155043873 194.0021 + 24 -154.0412389714 0.278E-03 0.4060156596 0.0155129121 204.0075 + 27 -154.0413287906 0.293E-03 0.4061771211 0.0155364144 208.2986 + 28 -154.0412713305 0.289E-03 0.4060854742 0.0155170988 219.2998 + 29 -154.0412482172 0.279E-03 0.4057978266 0.0155181649 225.5941 + 30 -154.0412732957 0.271E-03 0.4060914585 0.0155189569 235.0000 + 32 -154.0412784013 0.255E-03 0.4061866733 0.0155175347 239.7286 + 33 -154.0412220293 0.245E-03 0.4058010760 0.0155074015 242.8345 + 35 -154.0413836360 0.237E-03 0.4069471342 0.0155311051 247.3476 + 38 -154.0413931142 0.227E-03 0.4067704614 0.0155430666 250.2626 + 39 -154.0414659218 0.233E-03 0.4071074860 0.0155587043 252.3236 + 40 -154.0414711946 0.227E-03 0.4069909167 0.0155651965 257.7259 + 41 -154.0414486663 0.222E-03 0.4068377654 0.0155627436 260.8735 + 42 -154.0414945511 0.222E-03 0.4070309308 0.0155709200 272.1005 + 43 -154.0415440505 0.222E-03 0.4070977247 0.0155872125 280.7606 + 47 -154.0414591516 0.238E-03 0.4064903810 0.0155771227 289.3416 + 50 -154.0414039503 0.236E-03 0.4061502232 0.0155652047 292.7596 + 51 -154.0413875105 0.232E-03 0.4061524035 0.0155601772 295.4758 + 52 -154.0413781155 0.227E-03 0.4061092462 0.0155571726 301.8807 + 55 -154.0414370336 0.225E-03 0.4065286091 0.0155651332 306.7445 + 58 -154.0413973619 0.223E-03 0.4063971529 0.0155556087 317.1386 + 65 -154.0413583599 0.208E-03 0.4059970714 0.0155538702 324.8646 + 69 -154.0413925618 0.200E-03 0.4061667104 0.0155610904 332.1996 + 71 -154.0414326717 0.203E-03 0.4064167679 0.0155658734 334.0616 + 74 -154.0414499418 0.196E-03 0.4065878811 0.0155670870 339.8120 + 76 -154.0413936070 0.195E-03 0.4063235776 0.0155540067 345.3200 + 77 -154.0414062531 0.192E-03 0.4062640451 0.0155605973 350.0509 + 78 -154.0414033899 0.190E-03 0.4062674116 0.0155587654 355.7446 + 80 -154.0414362409 0.184E-03 0.4064961003 0.0155608551 364.2577 + 86 -154.0415571958 0.184E-03 0.4071007316 0.0155859602 375.6466 + 87 -154.0415207367 0.186E-03 0.4069116247 0.0155791311 378.0996 + 93 -154.0415879673 0.198E-03 0.4070782552 0.0155983195 383.4285 + 97 -154.0415761457 0.191E-03 0.4070116309 0.0155960815 390.4815 + 98 -154.0415759063 0.189E-03 0.4069876180 0.0155962993 395.4846 + 103 -154.0415568274 0.186E-03 0.4069144000 0.0155917360 406.9369 + 110 -154.0415350128 0.184E-03 0.4067523106 0.0155881329 413.7689 + 113 -154.0415743939 0.182E-03 0.4070217434 0.0155949408 418.2055 + 114 -154.0415774013 0.181E-03 0.4070582914 0.0155948851 419.7252 + 118 -154.0415336383 0.179E-03 0.4067540411 0.0155876454 422.1876 + 120 -154.0415845426 0.182E-03 0.4068763931 0.0156017214 430.5456 + 121 -154.0416051967 0.182E-03 0.4069718203 0.0156058379 431.5576 + 123 -154.0415957321 0.179E-03 0.4068923217 0.0156048995 437.8805 + 124 -154.0415933442 0.177E-03 0.4068643498 0.0156048990 443.9769 + 127 -154.0416022112 0.173E-03 0.4067434734 0.0156125130 450.3084 + 132 -154.0415978597 0.168E-03 0.4067714054 0.0156103295 456.7449 + 134 -154.0415828484 0.167E-03 0.4067001463 0.0156069930 459.7375 + 136 -154.0415990445 0.160E-03 0.4068688191 0.0156071941 467.6226 + 139 -154.0415589690 0.160E-03 0.4066869940 0.0155992165 472.3506 + 142 -154.0415543262 0.158E-03 0.4066894637 0.0155976912 473.7845 + 143 -154.0415755052 0.159E-03 0.4068515404 0.0155999318 476.1916 + 148 -154.0415728859 0.154E-03 0.4068204321 0.0155999334 478.4644 + 150 -154.0415504344 0.154E-03 0.4066920149 0.0155955652 479.7276 + 151 -154.0415548888 0.153E-03 0.4066946490 0.0155968871 485.3606 + 152 -154.0415657789 0.152E-03 0.4067416747 0.0155994330 488.9296 + 153 -154.0415605672 0.151E-03 0.4067075490 0.0155985009 493.4647 + 157 -154.0415348064 0.148E-03 0.4064590909 0.0155968689 496.5596 + 158 -154.0415380240 0.147E-03 0.4064989750 0.0155967652 501.1695 + 159 -154.0415588023 0.148E-03 0.4066463294 0.0155993919 504.1338 + 162 -154.0415685336 0.146E-03 0.4066767245 0.0156021397 514.6823 + 173 -154.0415202564 0.145E-03 0.4063854505 0.0155937103 516.7017 + 174 -154.0415109664 0.144E-03 0.4063440098 0.0155918905 519.4465 + 175 -154.0415226583 0.144E-03 0.4064079693 0.0155941142 528.7591 + 179 -154.0415422899 0.146E-03 0.4064798235 0.0155992965 534.0077 +========== ================= =========== =============== =============== ================= + n_d = 1501883 + Using pt2-matching weight in selection + # PT2 weight 1.593395 0.5910926 + # Total weight 1.593395 0.8060288 + +.. >>>>> [ RES MEM : 3.670132 GB ] [ VIRT MEM : 10.107037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1861.089781 s ] [ CPU TIME: 129281.017982 s ] <<<<< .. + +* Number of generators 1052734 + +.. >>>>> [ RES MEM : 3.670132 GB ] [ VIRT MEM : 10.107037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1861.092428 s ] [ CPU TIME: 129281.208197 s ] <<<<< .. + +* Number of selectors 1052734 +* Number of comb teeth 100 +* pt2_n_tasks_max 106 + Using pt2-matching weight in selection + # PT2 weight 0.9087986 1.100354 + # Total weight 0.9087986 1.500470 +* Correlation ratio 0.8738203780689212 + +Summary at N_det = 1061992 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12644257 -153.96539335 +# Excit. (au) 0.00000000 0.16104922 +# Excit. (eV) 0.00000000 4.38237424 +# PT2 -0.07031604 0.00011434 -0.07614220 0.00014442 +# rPT2 -0.06934328 0.00011275 -0.07497282 0.00014220 +# +# E+PT2 -154.19675861 0.00011434 -154.04153555 0.00014442 +# E+rPT2 -154.19578585 0.00011275 -154.04036617 0.00014220 +# Excit. (au) 0.00000000 0.00016170 0.15522307 0.00018420 +# Excit. (eV) 0.00000000 0.00439995 4.22383640 0.00501235 +# ============ ============================= ============================= + + N_det = 1061992 + N_states = 2 + N_sop = 92449 + + * State 1 + < S^2 > = 1.914957941460758E-012 + E = -154.126442570864 + Variance = 0.382114088729266 + PT norm = 0.118440702306744 + PT2 = -7.031604313160023E-002 + rPT2 = -6.934328170969195E-002 + E+PT2 = -154.196758613996 +/- 1.143356531106655E-004 + E+rPT2 = -154.195785852574 +/- 1.127539185940263E-004 + + * State 2 + < S^2 > = 4.545183422410481E-011 + E = -153.965393349396 + Variance = 0.406469621999509 + PT norm = 0.124889304698181 + PT2 = -7.614219920391840E-002 + rPT2 = -7.497282271512846E-002 + E+PT2 = -154.041535548600 +/- 1.444202037548602E-004 + E+rPT2 = -154.040366172111 +/- 1.422022274875226E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.161049221467692 4.38237424413123 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155223065395374 4.22383640035322 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155419680462245 4.22918657092350 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.884547022287 + Vee = 148.836625036128 + Vecp = 0.000000000000000E+000 + T = 154.082907778680 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.046650488308 + Vee = 148.180572175687 + Vecp = 0.000000000000000E+000 + T = 154.062113326608 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0769 -154.21627490 + -0.1033 -154.21282398 + -0.1451 -154.21087598 + -0.1490 -154.21091122 + -0.1738 -154.21071694 + -0.2430 -154.20877298 + -0.3055 -154.20797387 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0819 -154.07354481 0.14273008 3.88388488 + -0.0941 -154.07883249 0.13399149 3.64609559 + -0.1148 -154.08131493 0.12956106 3.52553731 + -0.1882 -154.06272403 0.14818719 4.03238046 + -0.3636 -154.04977885 0.16093809 4.37935010 + -0.4039 -154.04984377 0.15892921 4.32468567 + -0.2800 -154.05135595 0.15661793 4.26179248 + =========== =================== =================== =================== + +* Number of unique beta determinants 282537 +* Number of unique alpha determinants 282537 + +.. >>>>> [ RES MEM : 3.674957 GB ] [ VIRT MEM : 10.563236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1910.718914 s ] [ CPU TIME: 132738.331781 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2561632 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.232027657330036 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1263421467 0.000041 0.137E-02 -153.9650702389 0.000149 0.182E-02 + 2 -154.1316513214 0.000001 0.213E-03 -153.9718605636 0.000003 0.277E-03 + 3 -154.1318232550 0.000000 0.291E-04 -153.9721023783 0.000001 0.472E-04 + 4 -154.1318786609 0.000000 0.538E-05 -153.9722140629 0.000001 0.210E-04 + 5 -154.1318894478 0.000000 0.428E-06 -153.9722549786 0.000001 0.456E-05 + 6 -154.1318904337 0.000000 0.800E-07 -153.9722627594 0.000000 0.109E-05 + 7 -154.1318906103 0.000000 0.118E-07 -153.9722649379 0.000000 0.176E-06 + 8 -154.1318906393 0.000000 0.182E-08 -153.9722653277 0.000000 0.270E-07 + 9 -154.1318906435 0.000000 0.266E-09 -153.9722653845 0.000000 0.410E-08 + 10 -154.1318906440 0.000000 0.298E-10 -153.9722653929 0.000000 0.610E-09 + 11 -154.1318906441 -0.000000 0.313E-11 -153.9722653941 0.000000 0.949E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.364735 GB ] [ VIRT MEM : 13.570782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2445.269920 s ] [ CPU TIME: 168779.023393 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.845623 GB ] [ VIRT MEM : 10.707001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2445.561346 s ] [ CPU TIME: 168786.027645 s ] <<<<< .. + +* Energy of state 1 -154.1318906440802 +* S^2 of state 1 -0.2005162403589897E-11 +* Energy of state 2 -153.9722653941154 +* S^2 of state 2 0.2097450662849477E-09 +* Saved determinants 2561632 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9087986 1.100354 + # Total weight 0.9087986 1.532255 + +.. >>>>> [ RES MEM : 3.397636 GB ] [ VIRT MEM : 10.262260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2484.996261 s ] [ CPU TIME: 169250.066651 s ] <<<<< .. + +* Number of generators 2534225 + +.. >>>>> [ RES MEM : 3.397636 GB ] [ VIRT MEM : 10.262260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2485.002335 s ] [ CPU TIME: 169250.497309 s ] <<<<< .. + +* Number of selectors 2534225 +* Number of comb teeth 100 +* pt2_n_tasks_max 254 +* PT2 Energy denominator -154.1318906440802 +* PT2 Energy denominator -153.9722653941154 + +.. >>>>> [ RES MEM : 4.316818 GB ] [ VIRT MEM : 11.185638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2487.350263 s ] [ CPU TIME: 169367.343693 s ] <<<<< .. + +* Number of generators 2500202 + +.. >>>>> [ RES MEM : 4.316818 GB ] [ VIRT MEM : 11.185638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2487.356279 s ] [ CPU TIME: 169367.770401 s ] <<<<< .. + +* Number of selectors 2500202 +* Number of comb teeth 100 +* pt2_n_tasks_max 251 +* Number of tasks 2813014 +* Number of fragmented tasks 11336 +* Number of threads for PT2 72 +* Memory (Gb) 9.839952508136630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1974132318 0.168E-02 0.3686827365 0.0126150706 222.9987 + 4 -154.1966059580 0.144E-02 0.3628345273 0.0125061261 245.7887 + 5 -154.1966734323 0.109E-02 0.3636045599 0.0124980409 278.3478 + 6 -154.1961292449 0.113E-02 0.3586164399 0.0124488106 297.2657 + 7 -154.1965518801 0.104E-02 0.3609430004 0.0125339706 319.0505 + 8 -154.1973140149 0.117E-02 0.3663371382 0.0126392063 374.7663 + 12 -154.1971973870 0.795E-03 0.3623959495 0.0127282268 429.0965 + 13 -154.1973771556 0.753E-03 0.3635730859 0.0127510565 431.3862 + 14 -154.1975407863 0.675E-03 0.3642717131 0.0127863364 448.6698 + 15 -154.1975716316 0.628E-03 0.3645044528 0.0127849492 476.5318 + 18 -154.1973450708 0.529E-03 0.3629587782 0.0127524961 481.1458 + 19 -154.1973692080 0.500E-03 0.3632123533 0.0127583442 510.8688 + 21 -154.1973668992 0.462E-03 0.3634629344 0.0127498812 519.1198 + 22 -154.1972574082 0.454E-03 0.3628488867 0.0127311054 521.6158 + 23 -154.1972623276 0.433E-03 0.3629820356 0.0127333049 561.1499 + 27 -154.1970738506 0.459E-03 0.3619155388 0.0126964381 577.9918 + 28 -154.1970635291 0.442E-03 0.3617273556 0.0126981277 603.3507 + 29 -154.1971874442 0.444E-03 0.3622265740 0.0127275590 659.5508 + 32 -154.1972856307 0.412E-03 0.3629953115 0.0127372657 664.9551 + 33 -154.1973250632 0.401E-03 0.3630652420 0.0127507755 675.2977 + 34 -154.1974027151 0.397E-03 0.3635412866 0.0127633193 681.9848 + 37 -154.1975783536 0.370E-03 0.3644737457 0.0127996793 699.6377 + 40 -154.1976249780 0.343E-03 0.3644262404 0.0128184803 709.7667 + 41 -154.1976617561 0.336E-03 0.3647711911 0.0128208399 719.2763 + 42 -154.1977895065 0.352E-03 0.3654443363 0.0128463144 722.4878 + 43 -154.1978053633 0.344E-03 0.3655894031 0.0128486063 750.8400 + 45 -154.1978146080 0.320E-03 0.3654194769 0.0128566846 776.1578 + 47 -154.1977966793 0.320E-03 0.3652671010 0.0128555365 808.0730 + 52 -154.1979073264 0.285E-03 0.3659808406 0.0128709123 831.6079 + 54 -154.1978622605 0.280E-03 0.3656245181 0.0128665847 852.2629 + 60 -154.1978289137 0.251E-03 0.3653688528 0.0128603956 855.1117 + 68 -154.1979168755 0.219E-03 0.3658400993 0.0128755673 892.4822 + 77 -154.1978839117 0.209E-03 0.3654206999 0.0128754653 929.5268 + 78 -154.1979148248 0.209E-03 0.3657064879 0.0128785906 947.6998 + 85 -154.1978095411 0.206E-03 0.3650603676 0.0128617168 949.8348 + 86 -154.1978239530 0.201E-03 0.3652472567 0.0128605945 967.8848 + 93 -154.1976641021 0.195E-03 0.3640995757 0.0128390958 1003.6237 + 100 -154.1976256277 0.185E-03 0.3637132113 0.0128367832 1019.8298 + 104 -154.1976333253 0.179E-03 0.3639664308 0.0128318483 1036.8108 + 113 -154.1976282517 0.184E-03 0.3637058561 0.0128374935 1050.0097 + 115 -154.1976301112 0.184E-03 0.3637904877 0.0128356690 1065.5723 + 125 -154.1975334269 0.176E-03 0.3631107070 0.0128218381 1092.5269 + 127 -154.1975301111 0.173E-03 0.3630326980 0.0128227516 1137.7648 + 149 -154.1976147374 0.149E-03 0.3634526424 0.0128392396 1146.1501 + 153 -154.1976506134 0.146E-03 0.3637295568 0.0128434562 1149.4877 + 154 -154.1976531542 0.147E-03 0.3637615159 0.0128431364 1152.0988 + 155 -154.1976503920 0.146E-03 0.3637603201 0.0128421765 1165.2782 + 159 -154.1976400586 0.143E-03 0.3636586450 0.0128421114 1182.6673 + 165 -154.1975793793 0.138E-03 0.3632649196 0.0128325912 1185.8561 + 167 -154.1975730315 0.136E-03 0.3631881666 0.0128322321 1188.2768 + 168 -154.1975683360 0.135E-03 0.3631402678 0.0128318674 1194.3778 + 172 -154.1975581191 0.134E-03 0.3630644315 0.0128302853 1221.9897 + 177 -154.1975386460 0.131E-03 0.3629526672 0.0128267406 1231.4448 + 178 -154.1975354766 0.130E-03 0.3629551713 0.0128254606 1240.9308 + 182 -154.1975579694 0.127E-03 0.3631210142 0.0128289110 1249.3647 + 192 -154.1975665151 0.122E-03 0.3631324242 0.0128308982 1265.2157 + 203 -154.1975568116 0.118E-03 0.3631154448 0.0128277025 1283.9402 + 212 -154.1975782637 0.112E-03 0.3632393471 0.0128318099 1287.7415 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.218632 GB ] [ VIRT MEM : 12.560383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3786.153770 s ] [ CPU TIME: 260017.936821 s ] <<<<< .. + +* Number of generators 2502153 + +.. >>>>> [ RES MEM : 5.218632 GB ] [ VIRT MEM : 12.560383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3786.159500 s ] [ CPU TIME: 260018.348925 s ] <<<<< .. + +* Number of selectors 2502153 +* Number of comb teeth 100 +* pt2_n_tasks_max 251 +* Number of tasks 2968869 +* Number of fragmented tasks 22110 +* Number of threads for PT2 72 +* Memory (Gb) 9.840048955045640 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0437924970 0.204E-02 0.3901027500 0.0142656350 198.3483 + 4 -154.0440004420 0.132E-02 0.3908834099 0.0143209665 241.6785 + 5 -154.0440699540 0.965E-03 0.3913303866 0.0143251889 329.1901 + 8 -154.0441682964 0.700E-03 0.3917962301 0.0143611718 397.2818 + 9 -154.0441224251 0.612E-03 0.3920916916 0.0143398344 438.9362 + 12 -154.0433534598 0.747E-03 0.3878305946 0.0142026690 447.5452 + 15 -154.0434407232 0.696E-03 0.3890828286 0.0141875913 463.1422 + 17 -154.0437120941 0.695E-03 0.3909549799 0.0142280732 478.3763 + 19 -154.0436883921 0.626E-03 0.3913172488 0.0142121750 507.6692 + 22 -154.0437310161 0.550E-03 0.3912829023 0.0142286090 570.1808 + 28 -154.0436118778 0.448E-03 0.3896414317 0.0142377970 615.8046 + 29 -154.0435989664 0.428E-03 0.3895912931 0.0142341863 645.0777 + 30 -154.0436250927 0.415E-03 0.3896355705 0.0142428401 666.0362 + 32 -154.0437752029 0.402E-03 0.3907772527 0.0142618667 677.1085 + 33 -154.0437497153 0.391E-03 0.3905748806 0.0142590470 730.3703 + 37 -154.0438327157 0.377E-03 0.3911464669 0.0142708469 750.2759 + 42 -154.0436508218 0.338E-03 0.3897603128 0.0142447238 798.1321 + 43 -154.0436709899 0.331E-03 0.3897919226 0.0142524427 810.9171 + 44 -154.0436485246 0.324E-03 0.3895783934 0.0142507782 817.9063 + 48 -154.0436402299 0.308E-03 0.3897838955 0.0142401705 829.4469 + 50 -154.0437653302 0.298E-03 0.3904460915 0.0142627792 869.4861 + 52 -154.0437337276 0.287E-03 0.3903197018 0.0142549144 893.9639 + 56 -154.0437664986 0.286E-03 0.3905614251 0.0142570762 905.2504 + 62 -154.0437908267 0.262E-03 0.3905381465 0.0142682850 934.6682 + 67 -154.0438379415 0.236E-03 0.3907716543 0.0142792220 948.2653 + 69 -154.0438384069 0.230E-03 0.3907188089 0.0142812639 955.8035 + 71 -154.0438021678 0.225E-03 0.3905452540 0.0142734987 994.2283 + 77 -154.0438901019 0.231E-03 0.3911057220 0.0142866312 1010.7876 + 78 -154.0438977311 0.228E-03 0.3910463519 0.0142912757 1022.1522 + 80 -154.0438519190 0.235E-03 0.3907090148 0.0142839966 1059.3875 + 92 -154.0438826282 0.216E-03 0.3905914882 0.0142982568 1071.2545 + 97 -154.0439264701 0.215E-03 0.3907865087 0.0143090693 1085.1532 + 103 -154.0439016951 0.201E-03 0.3905802202 0.0143055757 1113.3703 + 104 -154.0439046756 0.199E-03 0.3906738560 0.0143035435 1126.8859 + 107 -154.0438789915 0.202E-03 0.3906220644 0.0142958768 1133.9195 + 110 -154.0438617749 0.197E-03 0.3904615595 0.0142950890 1154.5541 + 113 -154.0438817888 0.194E-03 0.3906980581 0.0142937929 1173.0200 + 114 -154.0439027662 0.194E-03 0.3908149216 0.0142978600 1179.0254 + 120 -154.0439452199 0.186E-03 0.3910444078 0.0143068393 1188.2274 + 123 -154.0439549626 0.182E-03 0.3911851400 0.0143061713 1237.7705 + 125 -154.0439550008 0.176E-03 0.3911614403 0.0143080726 1247.4135 + 144 -154.0439418923 0.166E-03 0.3911602321 0.0143041890 1255.8115 + 147 -154.0439542231 0.167E-03 0.3912982122 0.0143052393 1274.7052 + 151 -154.0439648641 0.163E-03 0.3913346886 0.0143086906 1277.8762 + 152 -154.0439515995 0.163E-03 0.3912620013 0.0143061728 1283.2004 + 154 -154.0439368884 0.161E-03 0.3911933070 0.0143037989 1291.7648 + 157 -154.0439096529 0.160E-03 0.3910024054 0.0142997234 1299.4150 + 159 -154.0438910466 0.159E-03 0.3909249956 0.0142957434 1323.6214 + 163 -154.0439000908 0.156E-03 0.3909391766 0.0142986418 1331.0736 + 164 -154.0439093777 0.155E-03 0.3909883118 0.0143004211 1340.9494 + 169 -154.0439335198 0.155E-03 0.3911023341 0.0143058993 1347.4901 + 170 -154.0439171536 0.155E-03 0.3909995000 0.0143029432 1362.2373 + 171 -154.0439097425 0.155E-03 0.3909865536 0.0143009693 1374.0560 + 177 -154.0439117880 0.150E-03 0.3910795588 0.0142982774 1397.5620 + 189 -154.0438389854 0.145E-03 0.3907855474 0.0142805941 1405.0350 + 190 -154.0438365314 0.145E-03 0.3907725042 0.0142802050 1413.6879 + 192 -154.0438302699 0.143E-03 0.3907524230 0.0142782076 1425.2137 + 193 -154.0438429004 0.143E-03 0.3908258656 0.0142804591 1441.7812 + 194 -154.0438607104 0.143E-03 0.3909812028 0.0142818779 1450.8581 + 203 -154.0438903614 0.138E-03 0.3912438113 0.0142842740 1452.2977 + 207 -154.0438742800 0.136E-03 0.3911369577 0.0142813270 1459.0040 + 208 -154.0438776934 0.136E-03 0.3911470691 0.0142819860 1460.1066 + 209 -154.0438757461 0.135E-03 0.3911471169 0.0142812191 1474.9453 + 216 -154.0438412834 0.130E-03 0.3910982831 0.0142701924 1478.7703 + 220 -154.0438412789 0.128E-03 0.3910670746 0.0142710959 1479.9426 +========== ================= =========== =============== =============== ================= + n_d = 3622694 + Using pt2-matching weight in selection + # PT2 weight 0.9087986 1.100354 + # Total weight 0.9087986 1.532255 + +.. >>>>> [ RES MEM : 5.055164 GB ] [ VIRT MEM : 11.853352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5291.512610 s ] [ CPU TIME: 364616.356107 s ] <<<<< .. + +* Number of generators 2534225 + +.. >>>>> [ RES MEM : 5.055164 GB ] [ VIRT MEM : 11.853352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5291.518430 s ] [ CPU TIME: 364616.773948 s ] <<<<< .. + +* Number of selectors 2534225 +* Number of comb teeth 100 +* pt2_n_tasks_max 254 + Using pt2-matching weight in selection + # PT2 weight 0.6372488 1.569246 + # Total weight 0.6372488 2.185192 +* Correlation ratio 0.8822115334328787 + +Summary at N_det = 2561632 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13189064 -153.97226539 +# Excit. (au) 0.00000000 0.15962525 +# Excit. (eV) 0.00000000 4.34362599 +# PT2 -0.06567546 0.00011085 -0.07157588 0.00012824 +# rPT2 -0.06484354 0.00010944 -0.07056879 0.00012644 +# +# E+PT2 -154.19756610 0.00011085 -154.04384128 0.00012824 +# E+rPT2 -154.19673418 0.00010944 -154.04283418 0.00012644 +# Excit. (au) 0.00000000 0.00015676 0.15372482 0.00016951 +# Excit. (eV) 0.00000000 0.00426563 4.18306717 0.00461255 +# ============ ============================= ============================= + + N_det = 2561632 + N_states = 2 + N_sop = 155607 + + * State 1 + < S^2 > = -2.005162403589897E-012 + E = -154.131890644080 + Variance = 0.363172937916808 + PT norm = 0.113267960206266 + PT2 = -6.567545902815115E-002 + rPT2 = -6.484354034515563E-002 + E+PT2 = -154.197566103108 +/- 1.108452912176107E-004 + E+rPT2 = -154.196734184425 +/- 1.094412010132851E-004 + + * State 2 + < S^2 > = 2.097450662849477E-010 + E = -153.972265394115 + Variance = 0.391067074604205 + PT norm = 0.119461692029979 + PT2 = -7.157588473537185E-002 + rPT2 = -7.056879075755836E-002 + E+PT2 = -154.043841278851 +/- 1.282429335696244E-004 + E+rPT2 = -154.042834184873 +/- 1.264385173675390E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.159625249964790 4.34362599075985 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153724824257570 4.18306716648809 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153899999552380 4.18783393091692 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.905127878503 + Vee = 148.834577079278 + Vecp = 0.000000000000000E+000 + T = 154.100088518529 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.142041790948 + Vee = 148.233862179698 + Vecp = 0.000000000000000E+000 + T = 154.097342580519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0693 -154.21040012 + -0.0769 -154.21416247 + -0.1033 -154.21280952 + -0.1451 -154.21114642 + -0.1490 -154.21114980 + -0.1738 -154.21095713 + -0.2430 -154.20927666 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0750 -154.08238083 0.12801930 3.48358387 + -0.0819 -154.07687258 0.13728989 3.73584964 + -0.0941 -154.07892878 0.13388074 3.64308205 + -0.1148 -154.08090611 0.13024031 3.54402084 + -0.1882 -154.06459407 0.14655573 3.98798598 + -0.3636 -154.05202786 0.15892928 4.32468764 + -0.4039 -154.05189432 0.15738233 4.28259313 + =========== =================== =================== =================== + +* Number of unique beta determinants 618976 +* Number of unique alpha determinants 618976 + +.. >>>>> [ RES MEM : 5.053185 GB ] [ VIRT MEM : 12.537678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5511.084854 s ] [ CPU TIME: 379640.249453 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6176817 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.02039112523198 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1314804213 0.000125 0.101E-02 -153.9718992126 0.000147 0.144E-02 + 2 -154.1354762315 0.000003 0.900E-04 -153.9775430987 0.000003 0.135E-03 + 3 -154.1355552140 0.000000 0.119E-04 -153.9776664880 0.000000 0.174E-04 + 4 -154.1355759572 0.000000 0.173E-05 -153.9777030959 0.000000 0.603E-05 + 5 -154.1355799563 0.000000 0.161E-06 -153.9777157754 0.000000 0.182E-05 + 6 -154.1355803283 0.000000 0.306E-07 -153.9777192257 0.000000 0.410E-06 + 7 -154.1355803908 0.000000 0.475E-08 -153.9777201839 0.000000 0.814E-07 + 8 -154.1355804033 0.000000 0.843E-09 -153.9777203470 0.000000 0.118E-07 + 9 -154.1355804053 0.000000 0.121E-09 -153.9777203746 0.000000 0.246E-08 + 10 -154.1355804055 0.000000 0.187E-10 -153.9777203792 0.000000 0.411E-09 + 11 -154.1355804056 0.000000 0.265E-11 -153.9777203801 0.000000 0.111E-09 + 12 -154.1355804056 0.000000 0.260E-12 -153.9777203804 0.000000 0.210E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.116402 GB ] [ VIRT MEM : 20.148857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8084.198623 s ] [ CPU TIME: 555327.038143 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.581509 GB ] [ VIRT MEM : 13.059975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8084.902558 s ] [ CPU TIME: 555334.337453 s ] <<<<< .. + +* Energy of state 1 -154.1355804055872 +* S^2 of state 1 0.3791171611168164E-12 +* Energy of state 2 -153.9777203803759 +* S^2 of state 2 0.3259028535657637E-10 +* Saved determinants 6176817 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6372488 1.569246 + # Total weight 0.6372488 2.211228 + +.. >>>>> [ RES MEM : 5.611538 GB ] [ VIRT MEM : 13.088028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8187.868530 s ] [ CPU TIME: 556338.055430 s ] <<<<< .. + +* Number of generators 6085666 + +.. >>>>> [ RES MEM : 5.611538 GB ] [ VIRT MEM : 13.088028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8187.882042 s ] [ CPU TIME: 556339.013072 s ] <<<<< .. + +* Number of selectors 6085666 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1355804055872 +* PT2 Energy denominator -153.9777203803759 + +.. >>>>> [ RES MEM : 7.702232 GB ] [ VIRT MEM : 15.183262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8193.802288 s ] [ CPU TIME: 556594.909578 s ] <<<<< .. + +* Number of generators 5967951 + +.. >>>>> [ RES MEM : 7.702232 GB ] [ VIRT MEM : 15.183262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8193.814877 s ] [ CPU TIME: 556594.922082 s ] <<<<< .. + +* Number of selectors 5967951 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6411657 +* Number of fragmented tasks 11632 +* Number of threads for PT2 72 +* Memory (Gb) 10.77833085421473 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1970525700 0.161E-02 0.3441882390 0.0118676677 467.0799 + 4 -154.1972760048 0.121E-02 0.3448367691 0.0119318366 584.9740 + 5 -154.1980395287 0.114E-02 0.3500227994 0.0120374891 596.5589 + 6 -154.1982322819 0.940E-03 0.3490275108 0.0121425149 681.5259 + 7 -154.1993357335 0.140E-02 0.3569007636 0.0123007947 800.4913 + 9 -154.1987539458 0.108E-02 0.3545707318 0.0121684135 851.8770 + 10 -154.1988555556 0.977E-03 0.3549075811 0.0121954031 872.0165 + 11 -154.1987925690 0.884E-03 0.3545023477 0.0121860638 922.5969 + 12 -154.1988531325 0.807E-03 0.3547551026 0.0121938893 954.6500 + 13 -154.1989763869 0.751E-03 0.3552319617 0.0122198326 1005.2332 + 14 -154.1988039917 0.702E-03 0.3544107513 0.0121766647 1013.6449 + 15 -154.1988680200 0.656E-03 0.3548849887 0.0121821018 1089.4971 + 17 -154.1990598207 0.630E-03 0.3560747797 0.0122166877 1094.6545 + 18 -154.1989215482 0.600E-03 0.3550343940 0.0121987780 1156.0953 + 19 -154.1986964367 0.612E-03 0.3535513815 0.0121641103 1212.6912 + 20 -154.1985889168 0.590E-03 0.3531364643 0.0121397883 1235.9890 + 22 -154.1986146351 0.579E-03 0.3531558781 0.0121472182 1262.9810 + 24 -154.1985534818 0.555E-03 0.3526401486 0.0121400552 1321.2929 + 25 -154.1984821836 0.551E-03 0.3519682142 0.0121359910 1324.1083 + 27 -154.1982829360 0.531E-03 0.3501998021 0.0121179464 1363.0669 + 28 -154.1982926550 0.512E-03 0.3502475709 0.0121189628 1506.0549 + 30 -154.1982136956 0.510E-03 0.3498732335 0.0120964353 1579.6129 + 32 -154.1981305835 0.483E-03 0.3493587301 0.0120803985 1616.0429 + 35 -154.1980300679 0.444E-03 0.3487118075 0.0120627215 1642.5207 + 37 -154.1980137720 0.433E-03 0.3487535643 0.0120541224 1645.4939 + 38 -154.1979668769 0.424E-03 0.3483617699 0.0120493741 1661.5259 + 39 -154.1980598696 0.423E-03 0.3489221195 0.0120636129 1690.7623 + 40 -154.1981708267 0.427E-03 0.3495521092 0.0120828093 1737.9190 + 42 -154.1980657521 0.403E-03 0.3490503400 0.0120602249 1787.9103 + 43 -154.1981018071 0.395E-03 0.3492542536 0.0120670094 1846.8230 + 45 -154.1981115947 0.393E-03 0.3493869361 0.0120656858 1853.9797 + 47 -154.1981450031 0.395E-03 0.3498096602 0.0120659162 1928.7745 + 48 -154.1981930483 0.375E-03 0.3499443826 0.0120796132 1954.9520 + 50 -154.1982550815 0.363E-03 0.3505198303 0.0120849334 1960.6979 + 51 -154.1981705035 0.360E-03 0.3499691906 0.0120707260 1963.4090 + 52 -154.1981857904 0.353E-03 0.3501259792 0.0120711402 1979.1793 + 54 -154.1982361151 0.346E-03 0.3503743220 0.0120822579 2020.0050 + 55 -154.1982302597 0.342E-03 0.3502472521 0.0120849570 2023.0370 + 62 -154.1983502752 0.313E-03 0.3509369338 0.0121100602 2035.3546 + 63 -154.1983834570 0.310E-03 0.3511766468 0.0121150016 2101.0639 + 67 -154.1983847056 0.301E-03 0.3510422285 0.0121186616 2112.5659 + 68 -154.1983388282 0.297E-03 0.3510020970 0.0121037819 2123.4450 + 71 -154.1983758300 0.286E-03 0.3512668344 0.0121090185 2124.8339 + 73 -154.1984341997 0.286E-03 0.3514304030 0.0121250324 2146.7760 + 74 -154.1984054475 0.284E-03 0.3512719538 0.0121193359 2209.0754 + 75 -154.1983984551 0.280E-03 0.3512703647 0.0121172089 2210.6545 + 77 -154.1984657889 0.277E-03 0.3516005040 0.0121313662 2253.3729 + 80 -154.1985115995 0.276E-03 0.3519000594 0.0121399071 2259.2591 + 82 -154.1984795914 0.275E-03 0.3517889302 0.0121315709 2300.0470 + 84 -154.1984769301 0.272E-03 0.3517736998 0.0121313382 2302.1705 + 87 -154.1984616401 0.264E-03 0.3516179775 0.0121310187 2323.3088 + 89 -154.1984646692 0.259E-03 0.3517005797 0.0121294956 2347.5020 + 91 -154.1984739698 0.254E-03 0.3518546575 0.0121284592 2412.5926 + 98 -154.1984578814 0.237E-03 0.3519706256 0.0121189986 2422.7089 + 103 -154.1984628440 0.223E-03 0.3522291707 0.0121138836 2455.0292 + 104 -154.1984750732 0.221E-03 0.3522943527 0.0121159343 2470.3791 + 105 -154.1984642767 0.219E-03 0.3521772477 0.0121155275 2486.8079 + 111 -154.1983678465 0.198E-03 0.3515304263 0.0121003278 2527.3911 + 115 -154.1983514586 0.193E-03 0.3513848284 0.0120989351 2538.6919 + 120 -154.1984058678 0.185E-03 0.3517257290 0.0121073590 2541.8334 + 122 -154.1983900694 0.183E-03 0.3516040221 0.0121054085 2543.2201 + 123 -154.1984062262 0.182E-03 0.3516937522 0.0121085178 2572.5487 + 126 -154.1984071784 0.178E-03 0.3516797618 0.0121087682 2654.1589 + 135 -154.1984117376 0.170E-03 0.3518811246 0.0121041211 2661.5358 + 137 -154.1983897337 0.169E-03 0.3517411464 0.0121006417 2664.8089 + 139 -154.1983944769 0.167E-03 0.3517510048 0.0121019343 2666.3522 + 141 -154.1983888243 0.165E-03 0.3516837751 0.0121018611 2680.8046 + 142 -154.1983889270 0.163E-03 0.3516683151 0.0121022306 2710.1923 + 149 -154.1983494166 0.161E-03 0.3513949709 0.0120966555 2724.0756 + 151 -154.1983723356 0.159E-03 0.3516142972 0.0120979620 2725.3813 + 152 -154.1983791244 0.158E-03 0.3516334272 0.0120996926 2744.1570 + 154 -154.1984047718 0.157E-03 0.3518459071 0.0121026185 2770.5329 + 157 -154.1984286351 0.157E-03 0.3520035055 0.0121066315 2801.9440 + 158 -154.1984251118 0.156E-03 0.3519795531 0.0121057942 2804.7110 + 160 -154.1984085715 0.151E-03 0.3517862276 0.0121054674 2825.4296 + 163 -154.1983979915 0.149E-03 0.3516933574 0.0121045171 2832.3378 + 165 -154.1983881760 0.148E-03 0.3516221636 0.0121032538 2836.1089 + 167 -154.1983983006 0.147E-03 0.3517047077 0.0121043704 2841.6465 + 168 -154.1983832948 0.144E-03 0.3516133689 0.0121019013 2849.4690 + 169 -154.1983736770 0.143E-03 0.3515712890 0.0120997533 2851.7911 + 170 -154.1983772469 0.142E-03 0.3516027644 0.0121001281 2871.5034 + 172 -154.1983810962 0.142E-03 0.3515946467 0.0121014427 2889.8314 + 173 -154.1983831425 0.142E-03 0.3515931830 0.0121020054 2924.9231 + 177 -154.1984299715 0.138E-03 0.3519200757 0.0121086657 2934.6398 + 182 -154.1984255163 0.137E-03 0.3519624521 0.0121059397 2948.5358 + 184 -154.1984117400 0.136E-03 0.3519061841 0.0121026021 2949.6530 + 188 -154.1984053984 0.130E-03 0.3518784261 0.0121013778 2952.0515 + 189 -154.1984141335 0.129E-03 0.3519182180 0.0121033099 2960.4988 + 190 -154.1983966246 0.130E-03 0.3517963257 0.0121006354 2994.2466 + 197 -154.1983869005 0.125E-03 0.3517203491 0.0120995139 3012.7479 + 198 -154.1983812264 0.124E-03 0.3516668413 0.0120990264 3032.7686 + 205 -154.1983162864 0.121E-03 0.3511589080 0.0120904819 3047.6095 + 210 -154.1983338225 0.120E-03 0.3512839961 0.0120932080 3048.6498 + 213 -154.1983374277 0.119E-03 0.3513040736 0.0120938697 3051.8463 + 214 -154.1983385528 0.118E-03 0.3512760589 0.0120949746 3060.4850 + 216 -154.1983539248 0.118E-03 0.3513889673 0.0120970089 3074.8952 + 217 -154.1983390001 0.118E-03 0.3512963249 0.0120943799 3097.8668 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.737846 GB ] [ VIRT MEM : 14.581444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11315.619830 s ] [ CPU TIME: 775146.006751 s ] <<<<< .. + +* Number of generators 6021457 + +.. >>>>> [ RES MEM : 7.737846 GB ] [ VIRT MEM : 14.581444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11315.632532 s ] [ CPU TIME: 775146.019369 s ] <<<<< .. + +* Number of selectors 6021457 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6698622 +* Number of fragmented tasks 23730 +* Number of threads for PT2 72 +* Memory (Gb) 10.78097590204328 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0455504829 0.134E-02 0.3764922671 0.0133071085 518.8863 + 4 -154.0454568818 0.978E-03 0.3753849025 0.0133167359 578.5260 + 5 -154.0449132613 0.973E-03 0.3725538150 0.0131931004 675.3316 + 6 -154.0444056126 0.890E-03 0.3699678038 0.0130915618 769.1878 + 7 -154.0447157265 0.812E-03 0.3713761913 0.0131495746 808.8929 + 8 -154.0442527277 0.873E-03 0.3685229995 0.0130660773 899.0034 + 9 -154.0444064049 0.784E-03 0.3687045422 0.0131105675 984.4703 + 11 -154.0439620493 0.704E-03 0.3647969355 0.0130714038 986.9029 + 12 -154.0440274365 0.644E-03 0.3651559415 0.0130777079 1097.1818 + 14 -154.0438387018 0.562E-03 0.3636610844 0.0130624624 1152.7020 + 15 -154.0439317905 0.537E-03 0.3638703639 0.0130894999 1195.1134 + 17 -154.0440120632 0.475E-03 0.3642489742 0.0131157130 1296.5397 + 19 -154.0439847060 0.433E-03 0.3639030426 0.0131101829 1370.7018 + 20 -154.0439190300 0.416E-03 0.3638436100 0.0130883404 1404.7655 + 22 -154.0439654103 0.384E-03 0.3643244081 0.0130847606 1406.7860 + 23 -154.0439189112 0.369E-03 0.3640034234 0.0130792762 1433.5069 + 24 -154.0441145394 0.405E-03 0.3655191000 0.0131047931 1489.7083 + 25 -154.0442752189 0.417E-03 0.3664806981 0.0131315560 1516.0104 + 27 -154.0443773940 0.394E-03 0.3675499240 0.0131390513 1569.8890 + 28 -154.0443918313 0.380E-03 0.3673656248 0.0131497584 1586.2440 + 29 -154.0444413578 0.370E-03 0.3676754499 0.0131562588 1679.6634 + 31 -154.0445393724 0.345E-03 0.3686811796 0.0131600464 1721.2650 + 32 -154.0444675925 0.342E-03 0.3683704519 0.0131428203 1739.1551 + 33 -154.0444868751 0.332E-03 0.3684903647 0.0131461389 1768.0092 + 34 -154.0445543837 0.325E-03 0.3691050942 0.0131514467 1793.1015 + 35 -154.0444096141 0.347E-03 0.3681330620 0.0131285249 1824.3626 + 36 -154.0444129131 0.337E-03 0.3682141324 0.0131264393 1886.7169 + 39 -154.0445909405 0.337E-03 0.3693976585 0.0131522122 1903.6469 + 40 -154.0446427562 0.332E-03 0.3696813936 0.0131630982 1918.5924 + 41 -154.0447669407 0.347E-03 0.3703815549 0.0131852212 2001.9700 + 42 -154.0447588919 0.339E-03 0.3703356218 0.0131838278 2003.5360 + 43 -154.0448062263 0.334E-03 0.3705353283 0.0131946277 2079.3270 + 47 -154.0448968929 0.323E-03 0.3714493948 0.0131987574 2113.6982 + 48 -154.0449439180 0.320E-03 0.3718730591 0.0132027298 2132.3384 + 49 -154.0449189688 0.314E-03 0.3717841769 0.0131960522 2145.0815 + 50 -154.0450107138 0.310E-03 0.3722361356 0.0132146489 2177.9453 + 51 -154.0450154626 0.303E-03 0.3722056399 0.0132166933 2200.4609 + 52 -154.0450050414 0.298E-03 0.3722518150 0.0132123008 2239.9169 + 54 -154.0449117580 0.288E-03 0.3717677276 0.0131956308 2269.5720 + 56 -154.0450199828 0.288E-03 0.3723748074 0.0132151611 2278.1719 + 58 -154.0450174717 0.284E-03 0.3725380464 0.0132082004 2286.1850 + 60 -154.0451630300 0.296E-03 0.3734140174 0.0132357836 2312.4267 + 61 -154.0451820250 0.292E-03 0.3735458707 0.0132382306 2315.3639 + 62 -154.0451952914 0.287E-03 0.3735069568 0.0132437607 2372.4671 + 63 -154.0452428033 0.287E-03 0.3738905002 0.0132487835 2450.2164 + 69 -154.0452404822 0.275E-03 0.3738215941 0.0132498246 2477.6662 + 73 -154.0451750969 0.279E-03 0.3734297611 0.0132381966 2481.0417 + 74 -154.0451464479 0.277E-03 0.3732621184 0.0132328705 2527.2618 + 76 -154.0451286180 0.276E-03 0.3732295831 0.0132278094 2534.9749 + 77 -154.0451337285 0.271E-03 0.3733148928 0.0132265684 2589.5909 + 80 -154.0451716452 0.264E-03 0.3735868428 0.0132319832 2644.7124 + 82 -154.0451195035 0.263E-03 0.3733593783 0.0132193384 2674.7552 + 86 -154.0450754132 0.254E-03 0.3732155421 0.0132082256 2700.3044 + 87 -154.0450628383 0.252E-03 0.3731378161 0.0132058129 2751.1280 + 91 -154.0450335240 0.247E-03 0.3730302081 0.0131978258 2812.1907 + 98 -154.0450413760 0.240E-03 0.3730856609 0.0131976003 2871.6467 + 103 -154.0451503820 0.234E-03 0.3735814666 0.0132213498 2912.9351 + 104 -154.0451463497 0.232E-03 0.3735624130 0.0132199406 2934.3029 + 105 -154.0451615022 0.230E-03 0.3735707818 0.0132248392 2951.2564 + 109 -154.0450760271 0.231E-03 0.3730335749 0.0132098377 2980.5980 + 114 -154.0450869721 0.225E-03 0.3731587662 0.0132078389 2996.8335 + 115 -154.0450705422 0.223E-03 0.3730925819 0.0132041009 3005.5446 + 116 -154.0450705408 0.221E-03 0.3730835981 0.0132040047 3011.8250 + 117 -154.0450605735 0.220E-03 0.3730167118 0.0132021523 3038.6467 + 120 -154.0450747300 0.215E-03 0.3731310015 0.0132035945 3103.2809 + 124 -154.0450468665 0.208E-03 0.3729865477 0.0131992211 3158.3442 + 125 -154.0450241406 0.208E-03 0.3728605063 0.0131950956 3182.6222 + 128 -154.0449750721 0.207E-03 0.3726361539 0.0131844811 3193.1795 + 129 -154.0449712558 0.205E-03 0.3725570629 0.0131854493 3194.9919 + 133 -154.0449304602 0.202E-03 0.3723063512 0.0131783430 3210.8144 + 134 -154.0449460479 0.201E-03 0.3724111054 0.0131808112 3213.7257 + 135 -154.0449180026 0.199E-03 0.3723059427 0.0131745524 3220.3657 + 136 -154.0448962466 0.199E-03 0.3721925033 0.0131702537 3297.6299 + 144 -154.0448640373 0.185E-03 0.3720593925 0.0131611385 3310.2580 + 149 -154.0448015560 0.184E-03 0.3718127755 0.0131462887 3328.2200 + 150 -154.0448097403 0.183E-03 0.3718820745 0.0131471911 3330.6681 + 151 -154.0448458793 0.186E-03 0.3721120876 0.0131529148 3358.4646 + 152 -154.0448429817 0.184E-03 0.3720626126 0.0131536494 3364.4057 + 153 -154.0448398120 0.183E-03 0.3720529977 0.0131527888 3387.3473 + 155 -154.0448110462 0.182E-03 0.3718916296 0.0131474284 3393.9566 + 156 -154.0448320456 0.182E-03 0.3720010648 0.0131514485 3404.9042 + 157 -154.0448535802 0.182E-03 0.3721927092 0.0131536853 3426.9659 + 160 -154.0448295838 0.181E-03 0.3719816899 0.0131519862 3428.6419 + 161 -154.0448442913 0.181E-03 0.3720685838 0.0131549670 3432.8426 + 162 -154.0448356569 0.180E-03 0.3720187685 0.0131533145 3457.0655 + 165 -154.0448457741 0.176E-03 0.3720625123 0.0131558604 3481.1876 + 167 -154.0448176103 0.172E-03 0.3718492619 0.0131523182 3487.9936 + 168 -154.0448245477 0.172E-03 0.3719281204 0.0131525764 3502.1817 + 170 -154.0448242682 0.171E-03 0.3719060855 0.0131531974 3519.3440 + 171 -154.0447973209 0.172E-03 0.3717625488 0.0131480390 3550.5087 + 174 -154.0447814313 0.170E-03 0.3717728032 0.0131424564 3569.0377 + 175 -154.0447993807 0.170E-03 0.3718851534 0.0131454303 3583.9382 + 181 -154.0447960397 0.167E-03 0.3718933507 0.0131438500 3642.8281 + 183 -154.0447903792 0.166E-03 0.3718645346 0.0131425699 3648.4890 + 187 -154.0447993521 0.166E-03 0.3719046520 0.0131441610 3650.6623 + 188 -154.0447990386 0.165E-03 0.3718835694 0.0131447109 3652.8887 + 189 -154.0448171929 0.165E-03 0.3719959531 0.0131483748 3666.3473 + 190 -154.0447999081 0.165E-03 0.3719381435 0.0131439722 3667.4939 + 191 -154.0448021686 0.164E-03 0.3719686628 0.0131439443 3708.9952 + 196 -154.0448336775 0.164E-03 0.3722732788 0.0131462812 3718.4958 + 198 -154.0448300897 0.164E-03 0.3722625225 0.0131456124 3753.6193 + 205 -154.0448543667 0.159E-03 0.3724454602 0.0131482042 3758.9137 + 206 -154.0448526371 0.159E-03 0.3724227272 0.0131483817 3779.6807 + 208 -154.0448401057 0.157E-03 0.3723253725 0.0131466177 3789.3936 + 210 -154.0448336595 0.155E-03 0.3723042577 0.0131455410 3805.4931 + 213 -154.0448081869 0.154E-03 0.3721246896 0.0131418502 3806.5144 + 215 -154.0448408129 0.155E-03 0.3723397003 0.0131471904 3808.5279 + 216 -154.0448288543 0.155E-03 0.3722625360 0.0131451344 3834.1051 + 217 -154.0448225421 0.154E-03 0.3722461098 0.0131433000 3838.6353 + 218 -154.0448393585 0.155E-03 0.3723137821 0.0131473678 3854.4313 + 222 -154.0448346283 0.155E-03 0.3723202000 0.0131456324 3871.2297 + 223 -154.0448339136 0.154E-03 0.3723203000 0.0131453459 3875.3798 + 224 -154.0448370309 0.153E-03 0.3723242070 0.0131462475 3885.4508 + 227 -154.0448787569 0.151E-03 0.3726779676 0.0131501571 3898.2761 + 228 -154.0448653172 0.151E-03 0.3725915449 0.0131480342 3902.9477 + 230 -154.0448523489 0.150E-03 0.3724977937 0.0131461619 3943.6090 + 231 -154.0448719062 0.151E-03 0.3726063425 0.0131499433 3946.0582 + 232 -154.0448784396 0.150E-03 0.3726479592 0.0131509792 3957.6041 + 235 -154.0448772950 0.149E-03 0.3726943672 0.0131492796 3973.5457 + 237 -154.0448784758 0.149E-03 0.3726950697 0.0131495303 3977.7528 + 241 -154.0448791852 0.147E-03 0.3727407332 0.0131481138 3993.5836 + 242 -154.0448843248 0.146E-03 0.3727519972 0.0131497886 4004.8931 + 245 -154.0449036953 0.145E-03 0.3728819417 0.0131528802 4028.0022 + 247 -154.0448854725 0.145E-03 0.3727758244 0.0131494556 4036.2624 + 250 -154.0448630775 0.145E-03 0.3726062003 0.0131463303 4042.0481 + 252 -154.0448659452 0.144E-03 0.3726417035 0.0131461176 4048.7845 + 255 -154.0448088998 0.142E-03 0.3722761379 0.0131369795 4060.4810 + 256 -154.0448187953 0.142E-03 0.3723321167 0.0131387926 4077.9472 + 258 -154.0448157937 0.141E-03 0.3722828079 0.0131391793 4122.3189 + 263 -154.0448034127 0.139E-03 0.3721853407 0.0131374460 4133.9694 + 266 -154.0447988013 0.138E-03 0.3721377233 0.0131368981 4156.8019 + 267 -154.0448008005 0.137E-03 0.3721456612 0.0131372902 4172.0246 + 270 -154.0448083386 0.135E-03 0.3722421142 0.0131376323 4174.3949 + 271 -154.0447994543 0.134E-03 0.3721978456 0.0131359296 4205.8635 + 276 -154.0447993993 0.134E-03 0.3722020280 0.0131357683 4228.7960 + 277 -154.0447998995 0.134E-03 0.3722084521 0.0131357696 4247.8055 + 287 -154.0447965456 0.131E-03 0.3722388123 0.0131345079 4266.7320 + 290 -154.0448028104 0.129E-03 0.3722904837 0.0131351825 4275.8991 + 292 -154.0448086238 0.128E-03 0.3722909633 0.0131371102 4295.6978 +========== ================= =========== =============== =============== ================= + n_d = 8735338 + Using pt2-matching weight in selection + # PT2 weight 0.6372488 1.569246 + # Total weight 0.6372488 2.211228 + +.. >>>>> [ RES MEM : 7.432732 GB ] [ VIRT MEM : 13.992134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15641.578526 s ] [ CPU TIME: 1076062.488831 s ] <<<<< .. + +* Number of generators 6085666 + +.. >>>>> [ RES MEM : 7.432732 GB ] [ VIRT MEM : 13.992134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15641.591776 s ] [ CPU TIME: 1076062.501992 s ] <<<<< .. + +* Number of selectors 6085666 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6335135 1.578498 + # Total weight 0.6335135 2.224266 +* Correlation ratio 0.8875357809913376 + +Summary at N_det = 6176817 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13558041 -153.97772038 +# Excit. (au) 0.00000000 0.15786003 +# Excit. (eV) 0.00000000 4.29559176 +# PT2 -0.06275859 0.00011814 -0.06708824 0.00012829 +# rPT2 -0.06200864 0.00011673 -0.06621833 0.00012663 +# +# E+PT2 -154.19833900 0.00011814 -154.04480862 0.00012829 +# E+rPT2 -154.19758904 0.00011673 -154.04393871 0.00012663 +# Excit. (au) 0.00000000 0.00016707 0.15353038 0.00017440 +# Excit. (eV) 0.00000000 0.00454625 4.17777596 0.00474565 +# ============ ============================= ============================= + + N_det = 6176817 + N_states = 2 + N_sop = 272473 + + * State 1 + < S^2 > = 3.791171611168164E-013 + E = -154.135580405587 + Variance = 0.351296324854332 + PT norm = 0.109974451272639 + PT2 = -6.275859448900387E-002 + rPT2 = -6.200863845640158E-002 + E+PT2 = -154.198339000076 +/- 1.181374965080136E-004 + E+rPT2 = -154.197589044044 +/- 1.167257706893572E-004 + + * State 2 + < S^2 > = 3.259028535657637E-011 + E = -153.977720380376 + Variance = 0.372290963312985 + PT norm = 0.114617233538603 + PT2 = -6.708824345560055E-002 + rPT2 = -6.621832600798211E-002 + E+PT2 = -154.044808623831 +/- 1.282913680490758E-004 + E+rPT2 = -154.043938706384 +/- 1.266278441036532E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.157860025211278 4.29559175983096 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153530376244681 4.17777596448327 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153650337659712 4.18104028212934 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.919831414102 + Vee = 148.833368790227 + Vecp = 0.000000000000000E+000 + T = 154.112310581672 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.201603832350 + Vee = 148.262380589367 + Vecp = 0.000000000000000E+000 + T = 154.122931225990 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0648 -154.21628764 + -0.0693 -154.21257151 + -0.0769 -154.21415926 + -0.1033 -154.21297148 + -0.1451 -154.21140415 + -0.1490 -154.21138042 + -0.1738 -154.21118224 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0706 -154.06075060 0.15553704 4.23237996 + -0.0750 -154.07120674 0.14136477 3.84673271 + -0.0819 -154.07322148 0.14093778 3.83511387 + -0.0941 -154.07667179 0.13629969 3.70890496 + -0.1148 -154.07940641 0.13199774 3.59184279 + -0.1882 -154.06553490 0.14584552 3.96866023 + -0.3636 -154.05354962 0.15763262 4.28940362 + =========== =================== =================== =================== + +* Number of unique beta determinants 1240070 +* Number of unique alpha determinants 1240070 + +.. >>>>> [ RES MEM : 10.873363 GB ] [ VIRT MEM : 19.457153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16799.945152 s ] [ CPU TIME: 1156132.465884 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14876871 +* Number of threads for diagonalization 72 +* Memory(Gb) 23.39323992654681 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1353597723 0.000098 0.104E-02 -153.9773179252 0.000205 0.142E-02 + 2 -154.1397085400 0.000002 0.108E-03 -153.9832372958 0.000005 0.143E-03 + 3 -154.1397932809 0.000000 0.105E-04 -153.9833638439 0.000001 0.145E-04 + 4 -154.1398118078 0.000000 0.104E-05 -153.9833874980 0.000000 0.210E-05 + 5 -154.1398144989 0.000000 0.147E-06 -153.9833916858 0.000000 0.526E-06 + 6 -154.1398147825 0.000000 0.180E-07 -153.9833925478 0.000000 0.573E-07 + 7 -154.1398148206 0.000000 0.201E-08 -153.9833926876 0.000000 0.129E-07 + 8 -154.1398148255 0.000000 0.285E-09 -153.9833927151 0.000000 0.316E-08 + 9 -154.1398148262 0.000000 0.562E-10 -153.9833927220 0.000000 0.918E-09 + 10 -154.1398148263 0.000000 0.127E-10 -153.9833927239 0.000000 0.221E-09 + 11 -154.1398148264 0.000000 0.314E-11 -153.9833927244 0.000000 0.471E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.942059 GB ] [ VIRT MEM : 36.528458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29485.173535 s ] [ CPU TIME: 2033460.181152 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.648327 GB ] [ VIRT MEM : 18.232502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29486.970026 s ] [ CPU TIME: 2033467.628053 s ] <<<<< .. + +* Energy of state 1 -154.1398148263508 +* S^2 of state 1 0.2764043309175741E-10 +* Energy of state 2 -153.9833927244397 +* S^2 of state 2 0.3165236100160754E-09 +* Saved determinants 14876871 + Using pt2-matching weight in selection + # PT2 weight 0.6335135 1.578498 + # Total weight 0.6335135 2.230907 + +.. >>>>> [ RES MEM : 9.550735 GB ] [ VIRT MEM : 15.835037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29720.835920 s ] [ CPU TIME: 2035872.020759 s ] <<<<< .. + +* Number of generators 14632216 + +.. >>>>> [ RES MEM : 9.550735 GB ] [ VIRT MEM : 15.835037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29720.867912 s ] [ CPU TIME: 2035874.319060 s ] <<<<< .. + +* Number of selectors 14632216 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1398148263508 +* PT2 Energy denominator -153.9833927244397 + +.. >>>>> [ RES MEM : 11.589081 GB ] [ VIRT MEM : 17.889088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29732.020995 s ] [ CPU TIME: 2036412.546159 s ] <<<<< .. + +* Number of generators 14267726 + +.. >>>>> [ RES MEM : 11.589081 GB ] [ VIRT MEM : 17.889088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29732.050864 s ] [ CPU TIME: 2036412.575900 s ] <<<<< .. + +* Number of selectors 14267726 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14714976 +* Number of fragmented tasks 11910 +* Number of threads for PT2 72 +* Memory (Gb) 9.886960282996297 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1986464689 0.141E-02 0.3376551646 0.0110783476 807.3363 + 4 -154.1997444981 0.145E-02 0.3433626433 0.0112956613 993.9574 + 5 -154.1996918338 0.108E-02 0.3435722826 0.0112536656 1095.0573 + 6 -154.2001456549 0.995E-03 0.3451684561 0.0113744950 1237.4377 + 7 -154.1997319999 0.939E-03 0.3417927542 0.0113243817 1347.5792 + 8 -154.1996333652 0.814E-03 0.3419317891 0.0112784104 1494.3395 + 9 -154.1992954268 0.746E-03 0.3387852369 0.0112551182 1678.0995 + 12 -154.1987025688 0.648E-03 0.3336991276 0.0111982779 1725.5226 + 13 -154.1987144712 0.595E-03 0.3339871822 0.0111933912 1753.8666 + 14 -154.1986675265 0.552E-03 0.3333946323 0.0111965190 1883.8144 + 15 -154.1988739090 0.493E-03 0.3343496874 0.0112431174 1976.2218 + 17 -154.1984813589 0.504E-03 0.3316016635 0.0111846576 2002.4953 + 18 -154.1982890555 0.513E-03 0.3302751042 0.0111555168 2059.3787 + 19 -154.1984252427 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191 -154.0464536726 0.161E-03 0.3557952090 0.0121379365 7636.9869 + 192 -154.0464715119 0.161E-03 0.3558865825 0.0121411766 7643.7456 + 193 -154.0464904076 0.162E-03 0.3560391337 0.0121430309 7704.4706 + 195 -154.0464713470 0.161E-03 0.3559101025 0.0121397262 7717.9225 + 197 -154.0464343292 0.161E-03 0.3556875662 0.0121329435 7722.8148 + 198 -154.0464387625 0.160E-03 0.3557096732 0.0121337205 7757.8803 + 201 -154.0464259263 0.163E-03 0.3556022223 0.0121320848 7813.7522 + 204 -154.0464129676 0.161E-03 0.3555324466 0.0121294941 7819.4641 + 205 -154.0464176304 0.159E-03 0.3555114154 0.0121318292 7831.4555 + 206 -154.0464254267 0.158E-03 0.3555664306 0.0121329787 7834.5397 + 207 -154.0464142111 0.158E-03 0.3555098128 0.0121306398 7858.1010 + 208 -154.0464064544 0.157E-03 0.3554768851 0.0121288752 7881.4015 + 211 -154.0463948187 0.155E-03 0.3554089391 0.0121265271 7915.1758 + 213 -154.0463582544 0.157E-03 0.3551774329 0.0121204821 7938.4395 + 215 -154.0463360078 0.157E-03 0.3550511567 0.0121162289 7981.1706 + 218 -154.0463315887 0.152E-03 0.3549620769 0.0121174583 8000.3212 + 220 -154.0463751627 0.154E-03 0.3552167144 0.0121251619 8046.2233 + 221 -154.0463749821 0.153E-03 0.3551979297 0.0121255296 8074.6325 + 222 -154.0463776476 0.152E-03 0.3552477759 0.0121252426 8085.3966 + 224 -154.0463783878 0.151E-03 0.3552655421 0.0121247697 8087.8625 + 226 -154.0463560625 0.151E-03 0.3551304793 0.0121207016 8091.3251 + 227 -154.0463379329 0.151E-03 0.3550255122 0.0121175743 8130.5923 + 228 -154.0463388114 0.151E-03 0.3550405330 0.0121173835 8150.5952 + 229 -154.0463319518 0.150E-03 0.3550038543 0.0121159200 8179.3046 + 230 -154.0463042778 0.152E-03 0.3548498923 0.0121107068 8184.8357 + 231 -154.0463020941 0.151E-03 0.3548292142 0.0121103955 8205.4785 + 232 -154.0463013402 0.151E-03 0.3548225946 0.0121104192 8230.5550 + 234 -154.0463065075 0.150E-03 0.3548773074 0.0121104609 8260.3145 + 235 -154.0463010195 0.150E-03 0.3548257439 0.0121100122 8265.2931 + 239 -154.0463107838 0.148E-03 0.3549387092 0.0121100745 8318.4580 + 241 -154.0463280338 0.148E-03 0.3550816645 0.0121120429 8343.0555 + 244 -154.0463247909 0.146E-03 0.3551164303 0.0121099017 8353.1208 + 247 -154.0463022733 0.146E-03 0.3549532645 0.0121066549 8365.7785 + 248 -154.0462979279 0.145E-03 0.3549320576 0.0121057031 8416.9534 + 250 -154.0462992270 0.144E-03 0.3549530292 0.0121051801 8423.1784 + 251 -154.0462895823 0.144E-03 0.3549087534 0.0121030689 8462.3701 + 253 -154.0462992804 0.143E-03 0.3549596005 0.0121047129 8465.4777 + 255 -154.0462953260 0.142E-03 0.3549443578 0.0121038941 8484.6222 + 256 -154.0463126831 0.143E-03 0.3550466486 0.0121070818 8491.6482 + 257 -154.0463247688 0.143E-03 0.3551272311 0.0121090182 8526.6975 + 259 -154.0463282494 0.142E-03 0.3551202621 0.0121105750 8533.0475 + 260 -154.0463357779 0.141E-03 0.3551853943 0.0121114389 8564.4288 + 262 -154.0463227226 0.141E-03 0.3551303724 0.0121086378 8565.5965 + 263 -154.0463338114 0.141E-03 0.3552362483 0.0121096093 8599.3511 + 264 -154.0463365109 0.140E-03 0.3552530035 0.0121099995 8610.0364 + 265 -154.0463459818 0.139E-03 0.3552927506 0.0121122891 8621.0794 + 266 -154.0463488093 0.139E-03 0.3553253952 0.0121126169 8665.2802 + 268 -154.0463452561 0.138E-03 0.3552598622 0.0121130237 8682.5908 + 269 -154.0463524625 0.138E-03 0.3553159060 0.0121138356 8692.1510 + 270 -154.0463579100 0.137E-03 0.3553327351 0.0121150806 8695.6359 + 271 -154.0463616195 0.137E-03 0.3553599477 0.0121156506 8705.2225 + 272 -154.0463690309 0.136E-03 0.3553756326 0.0121177768 8742.7705 + 275 -154.0463590517 0.136E-03 0.3553515728 0.0121148933 8758.8458 + 276 -154.0463458398 0.136E-03 0.3552856097 0.0121121742 8784.3620 + 279 -154.0463460127 0.134E-03 0.3552761513 0.0121124755 8789.6486 + 280 -154.0463438974 0.134E-03 0.3552477662 0.0121124343 8821.6085 + 282 -154.0463387714 0.134E-03 0.3552098550 0.0121118264 8829.6460 + 284 -154.0463354539 0.133E-03 0.3551785240 0.0121115506 8866.1066 + 287 -154.0463564242 0.133E-03 0.3552514945 0.0121166493 8903.8137 + 290 -154.0463530552 0.131E-03 0.3552432762 0.0121158333 8932.0075 + 292 -154.0463530536 0.131E-03 0.3552037741 0.0121167690 8946.5292 + 293 -154.0463456496 0.130E-03 0.3551368768 0.0121160915 8966.7804 + 294 -154.0463394478 0.130E-03 0.3551026896 0.0121148465 9002.2569 + 298 -154.0463165773 0.129E-03 0.3549468064 0.0121111911 9008.5859 + 299 -154.0462929176 0.128E-03 0.3548683198 0.0121048304 9042.1851 + 301 -154.0462778476 0.128E-03 0.3547908954 0.0121018345 9055.4125 + 302 -154.0462796198 0.128E-03 0.3548118993 0.0121018362 9061.0249 + 303 -154.0462765965 0.127E-03 0.3548064642 0.0121009846 9063.9518 + 304 -154.0462779763 0.127E-03 0.3548132087 0.0121013005 9081.8813 + 306 -154.0462799788 0.126E-03 0.3548284430 0.0121013809 9085.0174 + 307 -154.0462913356 0.126E-03 0.3548917501 0.0121035928 9123.6586 + 308 -154.0462950030 0.126E-03 0.3549226706 0.0121040210 9144.1418 + 310 -154.0462845196 0.126E-03 0.3548350708 0.0121029607 9158.7351 + 311 -154.0462816199 0.125E-03 0.3547846334 0.0121033385 9200.7313 + 312 -154.0462733572 0.125E-03 0.3547533332 0.0121015558 9202.9617 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.6335135 1.578498 + # Total weight 0.6335135 2.230907 + +.. >>>>> [ RES MEM : 13.073154 GB ] [ VIRT MEM : 19.836067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44744.239375 s ] [ CPU TIME: 3084033.218394 s ] <<<<< .. + +* Number of generators 14632216 + +.. >>>>> [ RES MEM : 13.073154 GB ] [ VIRT MEM : 19.836067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44744.270102 s ] [ CPU TIME: 3084033.248999 s ] <<<<< .. + +* Number of selectors 14632216 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6618711 1.510868 + # Total weight 0.6618711 2.135325 + +Summary at N_det = 14876871 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13981483 -153.98339272 +# Excit. (au) 0.00000000 0.15642210 +# Excit. (eV) 0.00000000 4.25646386 +# PT2 -0.05943543 0.00011346 -0.06291853 0.00012723 +# rPT2 -0.05877225 0.00011220 -0.06216590 0.00012571 +# +# E+PT2 -154.19925026 0.00011346 -154.04631125 0.00012723 +# E+rPT2 -154.19858708 0.00011220 -154.04555863 0.00012571 +# Excit. (au) 0.00000000 0.00016046 0.15293901 0.00017047 +# Excit. (eV) 0.00000000 0.00436630 4.16168398 0.00463877 +# ============ ============================= ============================= + + N_det = 14876871 + N_states = 2 + N_sop = 549274 + + * State 1 + < S^2 > = 2.764043309175741E-011 + E = -154.139814826351 + Variance = 0.337384613305836 + PT norm = 0.106225714165117 + PT2 = -5.943543351438366E-002 + rPT2 = -5.877225314896774E-002 + E+PT2 = -154.199250259865 +/- 1.134613453769699E-004 + E+rPT2 = -154.198587079500 +/- 1.121953440703676E-004 + + * State 2 + < S^2 > = 3.165236100160754E-010 + E = -153.983392724440 + Variance = 0.355031108854323 + PT norm = 0.110030626407591 + PT2 = -6.291852838117461E-002 + rPT2 = -6.216590204609077E-002 + E+PT2 = -154.046311252821 +/- 1.272284684777122E-004 + E+rPT2 = -154.045558626486 +/- 1.257065718534205E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.156422101911062 4.25646385856901 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.152939007044271 4.16168398260945 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153028453013917 4.16411793236746 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -555.939356949494 + Vee = 148.833750018897 + Vecp = 0.000000000000000E+000 + T = 154.127220467631 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.230261149697 + Vee = 148.266284082062 + Vecp = 0.000000000000000E+000 + T = 154.142012706579 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0620 -154.21671125 + -0.0648 -154.21652496 + -0.0693 -154.21409200 + -0.0769 -154.21452190 + -0.1033 -154.21323147 + -0.1451 -154.21168274 + -0.1490 -154.21162965 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0662 -154.07040889 0.14630236 3.98109155 + -0.0706 -154.06555539 0.15096958 4.10809301 + -0.0750 -154.06991267 0.14417932 3.92332076 + -0.0819 -154.07184675 0.14267515 3.88239002 + -0.0941 -154.07518528 0.13804619 3.75642962 + -0.1148 -154.07817655 0.13350620 3.63289003 + -0.1882 -154.06622229 0.14540736 3.95673728 + =========== =================== =================== =================== + +Wall time: 12:26:20 + diff --git a/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.natorb.out new file mode 100644 index 0000000..2284e93 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.natorb.out @@ -0,0 +1,201 @@ +Date: 02/02/2021 21:49:01 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.65:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019170 s ] [ CPU TIME: 0.031331 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023057 s ] [ CPU TIME: 0.032021 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035279 s ] [ CPU TIME: 0.032978 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047055 s ] [ CPU TIME: 0.034050 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174817 s ] [ CPU TIME: 5.988113 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206373 s ] [ CPU TIME: 8.160605 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 14876871 +* Dimension of the psi arrays 14876871 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1240070 +* Number of unique alpha determinants 1240070 + Read psi_coef 14876871 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.029964 GB ] [ VIRT MEM : 9.014721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.340123 s ] [ CPU TIME: 4014.837341 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 4.030197 GB ] [ VIRT MEM : 9.014721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.352508 s ] [ CPU TIME: 4015.715584 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9845687751 9.9845687751 + 6 1.9808092950 11.9653780701 + 7 1.9798557410 13.9452338111 + 8 1.9773684185 15.9226022296 + 9 1.9760533918 17.8986556214 + 10 1.9709628554 19.8696184768 + 11 1.9617105561 21.8313290329 + 12 1.9616190651 23.7929480981 + 13 1.8957199313 25.6886680293 + 14 1.0206241121 26.7092921414 + 15 0.9693940679 27.6786862093 + 16 0.0823823066 27.7610685159 + 17 0.0293004373 27.7903689532 + 18 0.0227038360 27.8130727892 + 19 0.0168554455 27.8299282347 + 20 0.0156881316 27.8456163663 + 21 0.0153831308 27.8609994970 + 22 0.0140668974 27.8750663944 + 23 0.0131734412 27.8882398356 + 24 0.0098484465 27.8980882821 + 25 0.0087972961 27.9068855781 + 26 0.0077004750 27.9145860531 + 27 0.0066780675 27.9212641207 + 28 0.0061060641 27.9273701848 + 29 0.0059996825 27.9333698672 + 30 0.0057517382 27.9391216055 + 31 0.0051031919 27.9442247973 + 32 0.0049397837 27.9491645811 + 33 0.0044817089 27.9536462900 + 34 0.0038916831 27.9575379731 + 35 0.0034457378 27.9609837109 + 36 0.0030619241 27.9640456349 + 37 0.0027837389 27.9668293739 + 38 0.0025184227 27.9693477966 + 39 0.0024466131 27.9717944096 + 40 0.0024384802 27.9742328899 + 41 0.0022408758 27.9764737657 + 42 0.0021173910 27.9785911567 + 43 0.0016329853 27.9802241419 + 44 0.0016165102 27.9818406522 + 45 0.0015580887 27.9833987408 + 46 0.0014100134 27.9848087542 + 47 0.0013419443 27.9861506986 + 48 0.0013356389 27.9874863374 + 49 0.0012443591 27.9887306966 + 50 0.0010890991 27.9898197957 + 51 0.0009723100 27.9907921057 + 52 0.0009287035 27.9917208092 + 53 0.0008671236 27.9925879327 + 54 0.0008473261 27.9934352588 + 55 0.0007522127 27.9941874716 + 56 0.0006940556 27.9948815272 + 57 0.0005296150 27.9954111422 + 58 0.0004751596 27.9958863018 + 59 0.0004288130 27.9963151148 + 60 0.0004164969 27.9967316117 + 61 0.0003783880 27.9971099997 + 62 0.0003307913 27.9974407910 + 63 0.0003209795 27.9977617705 + 64 0.0002976016 27.9980593721 + 65 0.0002692001 27.9983285721 + 66 0.0002683337 27.9985969058 + 67 0.0002430756 27.9988399814 + 68 0.0001905100 27.9990304915 + 69 0.0001448204 27.9991753119 + 70 0.0001386806 27.9993139924 + 71 0.0001287810 27.9994427734 + 72 0.0001172384 27.9995600118 + 73 0.0000943882 27.9996544000 + 74 0.0000773560 27.9997317560 + 75 0.0000744280 27.9998061840 + 76 0.0000675572 27.9998737412 + 77 0.0000573054 27.9999310466 + 78 0.0000292340 27.9999602806 + 79 0.0000245596 27.9999848402 + 80 0.0000151598 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.037460 GB ] [ VIRT MEM : 9.100849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.375542 s ] [ CPU TIME: 4017.345155 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.037460 GB ] [ VIRT MEM : 9.100849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.376439 s ] [ CPU TIME: 4017.408754 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:21 + diff --git a/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.nofci.out new file mode 100644 index 0000000..51ada08 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.nofci.out @@ -0,0 +1,5682 @@ +Date: 02/02/2021 21:52:22 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.65:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001028 s ] [ CPU TIME: 0.133904 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003310 s ] [ CPU TIME: 0.255802 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040675 s ] [ CPU TIME: 2.342010 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051918 s ] [ CPU TIME: 2.970442 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059183 s ] [ CPU TIME: 3.388256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062222 s ] [ CPU TIME: 3.581090 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065939 s ] [ CPU TIME: 3.804401 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068978 s ] [ CPU TIME: 3.991368 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072516 s ] [ CPU TIME: 4.219482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073778 s ] [ CPU TIME: 4.303034 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157707 s ] [ CPU TIME: 8.353595 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161189 s ] [ CPU TIME: 8.589684 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165723 s ] [ CPU TIME: 8.896184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168047 s ] [ CPU TIME: 9.053083 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 118.167827000000 s + wall time : 1.98801898956299 s ( x 59.4399890646799 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073158 GB ] [ VIRT MEM : 5.169567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.095883 s ] [ CPU TIME: 124.388689 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 20.23809 % in 3.20911598205566 s 59.0657920837402 MB + Molecular integrals provided: + Size of MO map 58.3898277282715 MB + Number of MO integrals: 2984975 + cpu time : 250.241041000000 s + wall time : 3.65279507637024 s ( x 68.5067286196254 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.728855 s ] [ CPU TIME: 373.726169 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.734243 s ] [ CPU TIME: 374.108615 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.771697 s ] [ CPU TIME: 376.762743 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.773936 s ] [ CPU TIME: 376.922677 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740162 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.813536 s ] [ CPU TIME: 379.730670 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.863103 s ] [ CPU TIME: 383.206412 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.863797 s ] [ CPU TIME: 383.255706 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.919102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.864967 s ] [ CPU TIME: 383.337981 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.867646 s ] [ CPU TIME: 383.520653 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.868222 s ] [ CPU TIME: 383.562835 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.883914 s ] [ CPU TIME: 384.674104 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.884535 s ] [ CPU TIME: 384.718756 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.128325 s ] [ CPU TIME: 402.226653 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.147948 s ] [ CPU TIME: 403.617531 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.172469 s ] [ CPU TIME: 404.409204 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.173109 s ] [ CPU TIME: 404.454957 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.176302 s ] [ CPU TIME: 404.679655 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.187299 s ] [ CPU TIME: 405.448188 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.192863 s ] [ CPU TIME: 405.839522 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.193462 s ] [ CPU TIME: 405.882380 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.194085 s ] [ CPU TIME: 405.925896 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.195282 s ] [ CPU TIME: 406.009736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.195555 s ] [ CPU TIME: 406.029491 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.196192 s ] [ CPU TIME: 406.073790 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.204868 s ] [ CPU TIME: 406.685756 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.205494 s ] [ CPU TIME: 406.730440 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.206440 s ] [ CPU TIME: 406.779646 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.207651 s ] [ CPU TIME: 406.864105 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154800 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.210698 s ] [ CPU TIME: 407.077968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.211404 s ] [ CPU TIME: 407.120646 s ] <<<<< .. + +* Energy of state 1 -153.6409599853311 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.248561 s ] [ CPU TIME: 409.717138 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.249475 s ] [ CPU TIME: 409.781646 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.250821 s ] [ CPU TIME: 409.876940 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251159 s ] [ CPU TIME: 409.901267 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251432 s ] [ CPU TIME: 409.920822 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6409599853311 +* PT2 Energy denominator 98.83857163661575 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159054 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.293302 s ] [ CPU TIME: 412.155701 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.565167 s ] [ CPU TIME: 424.490452 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.571174 s ] [ CPU TIME: 424.913587 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.607645 s ] [ CPU TIME: 427.453506 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.1071403889154456E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64095999 98.83857164 +# Excit. (au) 0.00000000 252.47953162 +# Excit. (eV) 0.00000000 6870.32067878 +# PT2 -0.73606643 0.00000000 0.00000000 0.00000000 +# rPT2 -0.49675164 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.37702641 0.00000000 98.83857164 0.00000000 +# E+rPT2 -154.13771163 0.00000000 98.83857164 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.21559805 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6890.35007430 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.640959985331 + Variance = 1.61429590452442 + PT norm = 0.694088917763936 + PT2 = -0.736066427715713 + rPT2 = -0.496751641945409 + E+PT2 = -154.377026413047 +/- 0.000000000000000E+000 + E+rPT2 = -154.137711627276 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 98.8385716366158 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 + E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 252.479531621947 6870.32067877646 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.215598049663 6890.35007429538 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 252.976283263892 6883.83798473766 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.609032 s ] [ CPU TIME: 427.552727 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.107082300908 + Vee = 149.789199255791 + Vecp = 0.000000000000000E+000 + T = 153.838351423171 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.638465 s ] [ CPU TIME: 429.610092 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.641705 s ] [ CPU TIME: 429.828155 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.644726 s ] [ CPU TIME: 430.034558 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163738 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.667550 s ] [ CPU TIME: 431.612737 s ] <<<<< .. + +* Energy of state 1 -153.6923255756165 +* S^2 of state 1 0.2658605891619683E-17 +* Energy of state 2 -153.5028728122699 +* S^2 of state 2 -0.2376646442695117E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2614077 + +.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.728873 s ] [ CPU TIME: 435.911400 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.729150 s ] [ CPU TIME: 435.931990 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6923255756165 +* PT2 Energy denominator -153.5028728122699 + +.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.736066 s ] [ CPU TIME: 436.427772 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.736338 s ] [ CPU TIME: 436.447894 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.3067714277 0.00 1.5239174405 0.2915582685 0.1869 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.943151 s ] [ CPU TIME: 450.084502 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.943534 s ] [ CPU TIME: 450.112621 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2053380994 0.00 1.5731250648 0.4268141111 0.1879 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2614077 + +.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150252 s ] [ CPU TIME: 463.850010 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.150535 s ] [ CPU TIME: 463.870794 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.2799569 +* Correlation ratio 0.8834090067465698E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69232558 -153.50287281 +# Excit. (au) 0.00000000 0.18945276 +# Excit. (eV) 0.00000000 5.15527429 +# PT2 -0.61444585 0.00000000 -0.70246529 0.00000000 +# rPT2 -0.47573994 0.00000000 -0.49233133 0.00000000 +# +# E+PT2 -154.30677143 0.00000000 -154.20533810 0.00000000 +# E+rPT2 -154.16806551 0.00000000 -153.99520414 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10143333 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.76014253 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 2.658605891619683E-018 + E = -153.692325575617 + Variance = 1.52391744047588 + PT norm = 0.539961358321875 + PT2 = -0.614445852051773 + rPT2 = -0.475739939146931 + E+PT2 = -154.306771427668 +/- 0.000000000000000E+000 + E+rPT2 = -154.168065514763 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.376646442695117E-018 + E = -153.502872812270 + Variance = 1.57312506477153 + PT norm = 0.653310118606568 + PT2 = -0.702465287148345 + rPT2 = -0.492331328724886 + E+PT2 = -154.205338099418 +/- 0.000000000000000E+000 + E+rPT2 = -153.995204140995 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.189452763346594 5.15527428821603 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.101433328250022 2.76014252765935 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.172861373768654 4.70379940558025 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.031272539839 + Vee = 149.627013241918 + Vecp = 0.000000000000000E+000 + T = 153.873362085689 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.210247872243 + Vee = 149.052051906544 + Vecp = 0.000000000000000E+000 + T = 153.816751516813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4968 -154.85532807 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 98.83857164 253.69389971 6903.36533044 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.170593 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.189196 s ] [ CPU TIME: 466.544495 s ] <<<<< .. + +* Energy of state 1 -153.7201184719933 +* S^2 of state 1 -0.3458943405210845E-17 +* Energy of state 2 -153.5411808432697 +* S^2 of state 2 0.6135472648109579E-18 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.3014656 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235228 s ] [ CPU TIME: 469.738771 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235511 s ] [ CPU TIME: 469.759293 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7201184719933 +* PT2 Energy denominator -153.5411808432697 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.239442 s ] [ CPU TIME: 470.033225 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.239738 s ] [ CPU TIME: 470.054034 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2848979591 0.00 1.4644852385 0.2516495451 0.2048 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.461626 s ] [ CPU TIME: 484.392378 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.461920 s ] [ CPU TIME: 484.400327 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.1395114413 0.00 1.4938037920 0.2907055489 0.2032 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.100921 0.2677397 + # Total weight 2.100921 0.3014656 + +.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682407 s ] [ CPU TIME: 498.469221 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682701 s ] [ CPU TIME: 498.490233 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6363588 +* Correlation ratio 0.1407155939544575 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72011847 -153.54118084 +# Excit. (au) 0.00000000 0.17893763 +# Excit. (eV) 0.00000000 4.86914279 +# PT2 -0.56477949 0.00000000 -0.59833060 0.00000000 +# rPT2 -0.45122813 0.00000000 -0.46356863 0.00000000 +# +# E+PT2 -154.28489796 0.00000000 -154.13951144 0.00000000 +# E+rPT2 -154.17134660 0.00000000 -154.00474947 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14538652 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.95617020 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 9 + + * State 1 + < S^2 > = -3.458943405210845E-018 + E = -153.720118471993 + Variance = 1.46448523851001 + PT norm = 0.501646832997456 + PT2 = -0.564779487069922 + rPT2 = -0.451228132747400 + E+PT2 = -154.284897959063 +/- 0.000000000000000E+000 + E+rPT2 = -154.171346604741 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.135472648109579E-019 + E = -153.541180843270 + Variance = 1.49380379197643 + PT norm = 0.539171168433370 + PT2 = -0.598330598048355 + rPT2 = -0.463568626145814 + E+PT2 = -154.139511441318 +/- 0.000000000000000E+000 + E+rPT2 = -154.004749469415 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.178937628723645 4.86914278925421 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.145386517745212 3.95617020066354 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.166597135325219 4.53334072864020 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.099732979825 + Vee = 149.615647232895 + Vecp = 0.000000000000000E+000 + T = 153.925395638321 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.182074692322 + Vee = 148.921446358461 + Vecp = 0.000000000000000E+000 + T = 153.880875853975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4757 -154.23174689 + -0.4968 -154.50177055 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4923 -154.15859158 0.07315531 1.99065825 + 0.0000 98.38169165 252.88346220 6881.31219395 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.173450 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.902426 s ] [ CPU TIME: 513.835088 s ] <<<<< .. + +* Energy of state 1 -153.7415783892892 +* S^2 of state 1 -0.2246767169669797E-18 +* Energy of state 2 -153.5481459148780 +* S^2 of state 2 -0.4194198350882148E-17 +* Saved determinants 49 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 27 +* Number of unique alpha determinants 27 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6212736 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.949467 s ] [ CPU TIME: 517.119601 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.949773 s ] [ CPU TIME: 517.141878 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7415783892892 +* PT2 Energy denominator -153.5481459148780 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.954542 s ] [ CPU TIME: 517.481851 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.954830 s ] [ CPU TIME: 517.502954 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 49 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7443339489400387E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 48 -154.2681568569 0.00 1.4179777409 0.2215058397 0.2983 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.270802 s ] [ CPU TIME: 537.248401 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.271085 s ] [ CPU TIME: 537.268763 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 49 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7443339489400387E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 48 -154.1344240094 0.00 1.4838530059 0.2745498606 0.3025 +========== ================= =========== =============== =============== ================= + n_d = 69 + Using pt2-matching weight in selection + # PT2 weight 1.327040 0.5651674 + # Total weight 1.327040 0.6212736 + +.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592195 s ] [ CPU TIME: 557.130795 s ] <<<<< .. + +* Number of generators 49 + +.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592484 s ] [ CPU TIME: 557.151722 s ] <<<<< .. + +* Number of selectors 49 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.414659 +* Correlation ratio 0.1811264445814563 + +Summary at N_det = 49 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74157839 -153.54814591 +# Excit. (au) 0.00000000 0.19343247 +# Excit. (eV) 0.00000000 5.26356778 +# PT2 -0.52657847 0.00000000 -0.58627809 0.00000000 +# rPT2 -0.43108960 0.00000000 -0.45998836 0.00000000 +# +# E+PT2 -154.26815686 0.00000000 -154.13442401 0.00000000 +# E+rPT2 -154.17266799 0.00000000 -154.00813427 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.13373285 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.63905756 0.00000000 +# ============ ============================= ============================= + + N_det = 49 + N_states = 2 + N_sop = 19 + + * State 1 + < S^2 > = -2.246767169669797E-019 + E = -153.741578389289 + Variance = 1.41797774088573 + PT norm = 0.470644069052393 + PT2 = -0.526578467581042 + rPT2 = -0.431089603055544 + E+PT2 = -154.268156856870 +/- 0.000000000000000E+000 + E+rPT2 = -154.172667992345 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.194198350882148E-018 + E = -153.548145914878 + Variance = 1.48385300590284 + PT norm = 0.523975057186794 + PT2 = -0.586278094473988 + rPT2 = -0.459988355590262 + E+PT2 = -154.134424009352 +/- 0.000000000000000E+000 + E+rPT2 = -154.008134270468 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193432474411168 5.26356778451195 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.133732847518222 3.63905755778989 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.164533721876438 4.47719236685042 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.124341902616 + Vee = 149.591401364144 + Vecp = 0.000000000000000E+000 + T = 153.952790512567 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.167617924821 + Vee = 148.907959630635 + Vecp = 0.000000000000000E+000 + T = 153.872940742692 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4512 -154.20095389 + -0.4757 -154.21785329 + -0.4968 -154.38788544 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4636 -154.44300897 -0.24205507 -6.58665661 + -0.4923 -154.17906884 0.03878445 1.05537918 + 0.0000 98.12708677 252.51497221 6871.28506672 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.179535 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.643747 s ] [ CPU TIME: 560.715849 s ] <<<<< .. + +* Energy of state 1 -153.7592041325138 +* S^2 of state 1 -0.5383578373491327E-17 +* Energy of state 2 -153.5890362320607 +* S^2 of state 2 -0.1901919571343970E-17 +* Saved determinants 123 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 57 +* Number of unique alpha determinants 57 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.368783 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.691608 s ] [ CPU TIME: 564.029954 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.691916 s ] [ CPU TIME: 564.052325 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7592041325138 +* PT2 Energy denominator -153.5890362320607 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.696816 s ] [ CPU TIME: 564.399120 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.697108 s ] [ CPU TIME: 564.420531 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8256428726017475E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 119 -154.2567645334 0.00 1.3798008362 0.2008751665 0.5046 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.219798 s ] [ CPU TIME: 599.745946 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.220088 s ] [ CPU TIME: 599.767557 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8256428726017475E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 120 -154.1099701241 0.00 1.4130560436 0.2174895363 0.4815 +========== ================= =========== =============== =============== ================= + n_d = 173 + Using pt2-matching weight in selection + # PT2 weight 0.7770591 1.286903 + # Total weight 0.7770591 1.368783 + +.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.721283 s ] [ CPU TIME: 634.026885 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.721565 s ] [ CPU TIME: 634.048146 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.363007 +* Correlation ratio 0.2142542007676178 + +Summary at N_det = 123 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.75920413 -153.58903623 +# Excit. (au) 0.00000000 0.17016790 +# Excit. (eV) 0.00000000 4.63050623 +# PT2 -0.49756040 0.00000000 -0.52093389 0.00000000 +# rPT2 -0.41433149 0.00000000 -0.42787546 0.00000000 +# +# E+PT2 -154.25676453 0.00000000 -154.10997012 0.00000000 +# E+rPT2 -154.17353563 0.00000000 -154.01691169 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.14679441 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.99448090 0.00000000 +# ============ ============================= ============================= + + N_det = 123 + N_states = 2 + N_sop = 37 + + * State 1 + < S^2 > = -5.383578373491327E-018 + E = -153.759204132514 + Variance = 1.37980083624694 + PT norm = 0.448190993379351 + PT2 = -0.497560400895884 + rPT2 = -0.414331493194944 + E+PT2 = -154.256764533410 +/- 0.000000000000000E+000 + E+rPT2 = -154.173535625709 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.901919571343970E-018 + E = -153.589036232061 + Variance = 1.41305604356943 + PT norm = 0.466357734298579 + PT2 = -0.520933891990092 + rPT2 = -0.427875457193720 + E+PT2 = -154.109970124051 +/- 0.000000000000000E+000 + E+rPT2 = -154.016911689254 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.170167900453123 4.63050623484854 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.146794409358915 3.99448089779197 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156623936454338 4.26195605838201 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.185292900739 + Vee = 149.602031714426 + Vecp = 0.000000000000000E+000 + T = 153.985485417184 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.185752449392 + Vee = 148.869142370842 + Vecp = 0.000000000000000E+000 + T = 153.889002209873 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4311 -154.19498720 + -0.4512 -154.19824981 + -0.4757 -154.21057515 + -0.4968 -154.33276568 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4600 -154.13386289 0.06112431 1.66327778 + -0.4636 -154.15142537 0.04682443 1.27415819 + -0.4923 -154.16199719 0.04857796 1.32187414 + 0.0000 96.38414791 250.71691359 6822.35738039 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.228470 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.873042 s ] [ CPU TIME: 644.663850 s ] <<<<< .. + +* Energy of state 1 -153.7712612787702 +* S^2 of state 1 0.2001027457436651E-17 +* Energy of state 2 -153.6325406401493 +* S^2 of state 2 0.1414382318782233E-17 +* Saved determinants 292 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 126 +* Number of unique alpha determinants 126 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.356717 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.012127 s ] [ CPU TIME: 654.325630 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.012407 s ] [ CPU TIME: 654.346383 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7712612787702 +* PT2 Energy denominator -153.6325406401493 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.017242 s ] [ CPU TIME: 654.687874 s ] <<<<< .. + +* Number of generators 290 + +.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.017515 s ] [ CPU TIME: 654.707902 s ] <<<<< .. + +* Number of selectors 290 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 290 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1011347137391567E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 274 -154.2469401750 0.217E-02 1.3479987330 0.1864724434 1.0073 + 285 -154.2484696568 0.00 1.3514196550 0.1869082275 1.0093 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.046919 s ] [ CPU TIME: 725.597573 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.047212 s ] [ CPU TIME: 725.619370 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 292 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1011357024312019E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 286 -154.0885976157 0.00 1.3118371590 0.1763944354 0.9890 +========== ================= =========== =============== =============== ================= + n_d = 412 + Using pt2-matching weight in selection + # PT2 weight 0.7803518 1.281473 + # Total weight 0.7803518 1.356717 + +.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.054587 s ] [ CPU TIME: 795.027325 s ] <<<<< .. + +* Number of generators 292 + +.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.054891 s ] [ CPU TIME: 795.049797 s ] <<<<< .. + +* Number of selectors 292 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.195112 +* Correlation ratio 0.2372159978091625 + +Summary at N_det = 292 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.77126128 -153.63254064 +# Excit. (au) 0.00000000 0.13872064 +# Excit. (eV) 0.00000000 3.77478232 +# PT2 -0.47720838 0.00000000 -0.45605698 0.00000000 +# rPT2 -0.40206005 0.00000000 -0.38767352 0.00000000 +# +# E+PT2 -154.24846966 0.00000000 -154.08859762 0.00000000 +# E+rPT2 -154.17332133 0.00000000 -154.02021416 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15987204 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.35034152 0.00000000 +# ============ ============================= ============================= + + N_det = 292 + N_states = 2 + N_sop = 90 + + * State 1 + < S^2 > = 2.001027457436651E-018 + E = -153.771261278770 + Variance = 1.35141965503426 + PT norm = 0.432328841820729 + PT2 = -0.477208378029508 + rPT2 = -0.402060047259677 + E+PT2 = -154.248469656800 +/- 0.000000000000000E+000 + E+rPT2 = -154.173321326030 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.414382318782233E-018 + E = -153.632540640149 + Variance = 1.31183715900448 + PT norm = 0.419993375448010 + PT2 = -0.456056975570568 + rPT2 = -0.387673523300595 + E+PT2 = -154.088597615720 +/- 0.000000000000000E+000 + E+rPT2 = -154.020214163450 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.138720638620896 3.77478231984875 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.159872041079836 4.35034152167891 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153107162579971 4.16625972958882 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.157563073009 + Vee = 149.562071916542 + Vecp = 0.000000000000000E+000 + T = 153.985658241081 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.199266444172 + Vee = 148.813032356958 + Vecp = 0.000000000000000E+000 + T = 153.915121810449 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4143 -154.16630004 + -0.4311 -154.18325170 + -0.4512 -154.19102799 + -0.4757 -154.20315581 + -0.4968 -154.30058396 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4279 -154.05206044 0.11423960 3.10861912 + -0.4600 -154.08462085 0.09863084 2.68388303 + -0.4636 -154.09722492 0.09380307 2.55251267 + -0.4923 -154.11559709 0.08755873 2.38259524 + 0.0000 91.03457974 245.33516371 6675.91244973 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.405054 s ] [ CPU TIME: 820.045365 s ] <<<<< .. + +* Energy of state 1 -153.8087797420533 +* S^2 of state 1 -0.9483206189016645E-18 +* Energy of state 2 -153.6751145554384 +* S^2 of state 2 0.1889194886508027E-17 +* Saved determinants 709 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 273 +* Number of unique alpha determinants 273 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.190066 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.469327 s ] [ CPU TIME: 824.117124 s ] <<<<< .. + +* Number of generators 709 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.469606 s ] [ CPU TIME: 824.138046 s ] <<<<< .. + +* Number of selectors 709 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8087797420533 +* PT2 Energy denominator -153.6751145554384 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.474182 s ] [ CPU TIME: 824.465901 s ] <<<<< .. + +* Number of generators 707 + +.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.474461 s ] [ CPU TIME: 824.486281 s ] <<<<< .. + +* Number of selectors 707 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 707 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1469592709094286E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 300 -154.2323931200 0.329E-02 1.2588599762 0.1567890469 1.0150 + 700 -154.2336616359 0.00 1.2637968074 0.1570478797 1.9111 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406407 s ] [ CPU TIME: 956.356031 s ] <<<<< .. + +* Number of generators 708 + +.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406714 s ] [ CPU TIME: 956.378411 s ] <<<<< .. + +* Number of selectors 708 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 708 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1469597652554512E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 294 -154.0675573571 0.453E-02 1.1868688399 0.1439032681 1.0011 + 699 -154.0747847333 0.00 1.2081945070 0.1465034918 1.9032 +========== ================= =========== =============== =============== ================= + n_d = 1002 + Using pt2-matching weight in selection + # PT2 weight 0.8858716 1.128832 + # Total weight 0.8858716 1.190066 + +.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.328483 s ] [ CPU TIME: 1087.629718 s ] <<<<< .. + +* Number of generators 709 + +.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.328794 s ] [ CPU TIME: 1087.652383 s ] <<<<< .. + +* Number of selectors 709 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9420223 +* Correlation ratio 0.3068410651039444 + +Summary at N_det = 709 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80877974 -153.67511456 +# Excit. (au) 0.00000000 0.13366519 +# Excit. (eV) 0.00000000 3.63721641 +# PT2 -0.42488189 0.00000000 -0.39967018 0.00000000 +# rPT2 -0.36721202 0.00000000 -0.34859918 0.00000000 +# +# E+PT2 -154.23366164 0.00000000 -154.07478473 0.00000000 +# E+rPT2 -154.17599177 0.00000000 -154.02371374 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.15887690 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 4.32326241 0.00000000 +# ============ ============================= ============================= + + N_det = 709 + N_states = 2 + N_sop = 190 + + * State 1 + < S^2 > = -9.483206189016645E-019 + E = -153.808779742053 + Variance = 1.26379680742830 + PT norm = 0.396292669191286 + PT2 = -0.424881893834247 + rPT2 = -0.367212024070279 + E+PT2 = -154.233661635888 +/- 0.000000000000000E+000 + E+rPT2 = -154.175991766124 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.889194886508027E-018 + E = -153.675114555438 + Variance = 1.20819450696487 + PT norm = 0.382757745643241 + PT2 = -0.399670177820090 + rPT2 = -0.348599180605388 + E+PT2 = -154.074784733258 +/- 0.000000000000000E+000 + E+rPT2 = -154.023713736044 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.133665186614905 3.63721641011265 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.158876902629063 4.32326241458189 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.152278030079799 4.14369787625844 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.219915617021 + Vee = 149.539666473839 + Vecp = 0.000000000000000E+000 + T = 154.032897764513 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.218419091964 + Vee = 148.760561014427 + Vecp = 0.000000000000000E+000 + T = 153.944171885482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4021 -154.20413160 + -0.4143 -154.19696994 + -0.4311 -154.19463818 + -0.4512 -154.19496232 + -0.4757 -154.20081668 + -0.4968 -154.26515903 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3877 -154.05493494 0.14919666 4.05984951 + -0.4279 -154.05356838 0.14340156 3.90215684 + -0.4600 -154.07070835 0.12392983 3.37230369 + -0.4636 -154.07949689 0.11546542 3.14197547 + -0.4923 -154.09302298 0.10779370 2.93321722 + 0.0000 80.85794297 235.12310200 6398.02798806 + =========== =================== =================== =================== + +* Number of unique alpha determinants 544 +* Number of unique beta determinants 544 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333725 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.374390 s ] [ CPU TIME: 1090.799035 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375365 s ] [ CPU TIME: 1090.866188 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375943 s ] [ CPU TIME: 1090.905796 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.376219 s ] [ CPU TIME: 1090.925102 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1714 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4004750400781631E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8087842013 0.000003 0.296E-01 -153.6752129334 0.000077 0.236E-01 + 2 -153.8679190945 0.000010 0.320E-02 -153.7211317624 0.000025 0.586E-02 + 3 -153.8693166266 0.000002 0.143E-03 -153.7222416527 0.000004 0.347E-03 + 4 -153.8694423706 0.000001 0.419E-05 -153.7224438720 0.000001 0.212E-04 + 5 -153.8694482101 0.000000 0.140E-06 -153.7224671639 0.000002 0.197E-05 + 6 -153.8694484338 0.000000 0.706E-08 -153.7224693185 0.000000 0.148E-06 + 7 -153.8694484439 0.000000 0.326E-09 -153.7224694994 0.000000 0.824E-08 + 8 -153.8694484444 0.000000 0.162E-10 -153.7224695096 0.000000 0.431E-09 + 9 -153.8694484444 0.000000 0.731E-12 -153.7224695103 0.000000 0.290E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.422279 s ] [ CPU TIME: 1094.112986 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.422658 s ] [ CPU TIME: 1094.138554 s ] <<<<< .. + +* Energy of state 1 -153.8694484444105 +* S^2 of state 1 0.9787519819464378E-12 +* Energy of state 2 -153.7224695102634 +* S^2 of state 2 0.1014688481325322E-09 +* Saved determinants 1714 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9317902 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.517885 s ] [ CPU TIME: 1099.537000 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.518169 s ] [ CPU TIME: 1099.557797 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8694484444105 +* PT2 Energy denominator -153.7224695102634 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.527752 s ] [ CPU TIME: 1100.233496 s ] <<<<< .. + +* Number of generators 1710 + +.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.528030 s ] [ CPU TIME: 1100.253864 s ] <<<<< .. + +* Number of selectors 1710 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 1710 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2574107684195042E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2170576929 0.848E-03 1.1146896720 0.1184548823 1.0742 + 33 -154.2168840096 0.798E-04 1.1145823380 0.1183784446 2.0747 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.828066 s ] [ CPU TIME: 1259.411137 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.828358 s ] [ CPU TIME: 1259.433096 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 1714 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2574142359197140E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0611997880 0.314E-03 1.0912630274 0.1156498169 1.1223 +========== ================= =========== =============== =============== ================= + n_d = 2423 + Using pt2-matching weight in selection + # PT2 weight 1.119130 0.8935513 + # Total weight 1.119130 0.9317902 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.177891 s ] [ CPU TIME: 1352.133778 s ] <<<<< .. + +* Number of generators 1714 + +.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.178183 s ] [ CPU TIME: 1352.155316 s ] <<<<< .. + +* Number of selectors 1714 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8337562 +* Correlation ratio 0.4181275658683253 + +Summary at N_det = 1714 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86944844 -153.72246951 +# Excit. (au) 0.00000000 0.14697893 +# Excit. (eV) 0.00000000 3.99950207 +# PT2 -0.34741017 0.00005429 -0.33853632 0.00026143 +# rPT2 -0.31063992 0.00004854 -0.30344885 0.00023433 +# +# E+PT2 -154.21685862 0.00005429 -154.06100583 0.00026143 +# E+rPT2 -154.18008836 0.00004854 -154.02591836 0.00023433 +# Excit. (au) 0.00000000 0.00007678 0.15585279 0.00026700 +# Excit. (eV) 0.00000000 0.00208920 4.24097209 0.00726555 +# ============ ============================= ============================= + + N_det = 1714 + N_states = 2 + N_sop = 408 + + * State 1 + < S^2 > = 9.787519819464378E-013 + E = -153.869448444410 + Variance = 1.11453083090979 + PT norm = 0.344048520595894 + PT2 = -0.347410174232910 + rPT2 = -0.310639918295604 + E+PT2 = -154.216858618643 +/- 5.428934241147338E-005 + E+rPT2 = -154.180088362706 +/- 4.854330167001946E-005 + + * State 2 + < S^2 > = 1.014688481325322E-010 + E = -153.722469510263 + Variance = 1.09008316056560 + PT norm = 0.340042568313673 + PT2 = -0.338536318336706 + rPT2 = -0.303448847274070 + E+PT2 = -154.061005828600 +/- 2.614265865492484E-004 + E+rPT2 = -154.025918357537 +/- 2.343311250176224E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.146978934147114 3.99950207499381 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.155852790043318 4.24097208752324 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.154170005168652 4.19518116083669 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.220753815047 + Vee = 149.450228852228 + Vecp = 0.000000000000000E+000 + T = 154.062504881793 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.128739792152 + Vee = 148.628742776284 + Vecp = 0.000000000000000E+000 + T = 153.938955868989 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3672 -154.20258295 + -0.4021 -154.20305697 + -0.4143 -154.20077790 + -0.4311 -154.19940021 + -0.4512 -154.19878710 + -0.4757 -154.20092165 + -0.4968 -154.23598120 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3486 -154.04073530 0.16184766 4.40410075 + -0.3877 -154.04658556 0.15647141 4.25780549 + -0.4279 -154.04873528 0.15204262 4.13729210 + -0.4600 -154.05983993 0.13956028 3.79763023 + -0.4636 -154.06637132 0.13241578 3.60321834 + -0.4923 -154.07642301 0.12449864 3.38778193 + 0.0000 63.66050758 217.89648878 5929.26778295 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1063 +* Number of unique beta determinants 1063 + +.. >>>>> [ RES MEM : 1.226692 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.405317 s ] [ CPU TIME: 1368.208823 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4143 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8759304881095886E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8694821999 0.000023 0.385E-01 -153.7225830905 0.000082 0.237E-01 + 2 -153.9533554231 0.000029 0.413E-02 -153.7725611694 0.000012 0.292E-02 + 3 -153.9555249490 0.000004 0.230E-03 -153.7735581236 0.000004 0.265E-03 + 4 -153.9557900268 0.000001 0.787E-05 -153.7737545774 0.000001 0.168E-04 + 5 -153.9558035252 0.000000 0.385E-06 -153.7737728018 0.000000 0.225E-05 + 6 -153.9558041791 0.000000 0.181E-07 -153.7737752263 0.000000 0.148E-06 + 7 -153.9558042094 0.000000 0.848E-09 -153.7737754312 0.000000 0.875E-08 + 8 -153.9558042108 0.000000 0.363E-10 -153.7737754437 0.000000 0.478E-09 + 9 -153.9558042109 -0.000000 0.154E-11 -153.7737754444 0.000000 0.282E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.464347 s ] [ CPU TIME: 1372.447217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.464664 s ] [ CPU TIME: 1372.469808 s ] <<<<< .. + +* Energy of state 1 -153.9558042109015 +* S^2 of state 1 -0.5065109845827348E-11 +* Energy of state 2 -153.7737754444358 +* S^2 of state 2 0.8039883755769094E-10 +* Saved determinants 4143 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8239060 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.642863 s ] [ CPU TIME: 1381.508816 s ] <<<<< .. + +* Number of generators 4143 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.643214 s ] [ CPU TIME: 1381.534773 s ] <<<<< .. + +* Number of selectors 4143 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9558042109015 +* PT2 Energy denominator -153.7737754444358 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.652136 s ] [ CPU TIME: 1382.165959 s ] <<<<< .. + +* Number of generators 4136 + +.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.652639 s ] [ CPU TIME: 1382.201270 s ] <<<<< .. + +* Number of selectors 4136 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 4136 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5243421614170075E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2036561752 0.461E-03 0.8998451954 0.0735698114 2.2711 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.242855 s ] [ CPU TIME: 1561.395859 s ] <<<<< .. + +* Number of generators 4138 + +.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.243154 s ] [ CPU TIME: 1561.418444 s ] <<<<< .. + +* Number of selectors 4138 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 4138 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5243413619697094E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0527729913 0.192E-03 0.9662654163 0.0875157047 2.2038 +========== ================= =========== =============== =============== ================= + n_d = 5859 + Using pt2-matching weight in selection + # PT2 weight 1.250718 0.7995405 + # Total weight 1.250718 0.8239060 + +.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.794341 s ] [ CPU TIME: 1737.978812 s ] <<<<< .. + +* Number of generators 4143 + +.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.794643 s ] [ CPU TIME: 1738.000452 s ] <<<<< .. + +* Number of selectors 4143 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.099618 +* Correlation ratio 0.5727888032010068 + +Summary at N_det = 4143 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.95580421 -153.77377544 +# Excit. (au) 0.00000000 0.18202877 +# Excit. (eV) 0.00000000 4.95325696 +# PT2 -0.24788331 0.00023817 -0.27978252 0.00025711 +# rPT2 -0.23089727 0.00022185 -0.25723103 0.00023638 +# +# E+PT2 -154.20368752 0.00023817 -154.05355796 0.00025711 +# E+rPT2 -154.18670148 0.00022185 -154.03100647 0.00023638 +# Excit. (au) 0.00000000 0.00033683 0.15012956 0.00035047 +# Excit. (eV) 0.00000000 0.00916556 4.08523504 0.00953685 +# ============ ============================= ============================= + + N_det = 4143 + N_states = 2 + N_sop = 920 + + * State 1 + < S^2 > = -5.065109845827348E-012 + E = -153.955804210902 + Variance = 0.900289380039147 + PT norm = 0.271229367354820 + PT2 = -0.247883311930048 + rPT2 = -0.230897268971793 + E+PT2 = -154.203687522832 +/- 2.381732416545836E-004 + E+rPT2 = -154.186701479873 +/- 2.218525749555960E-004 + + * State 2 + < S^2 > = 8.039883755769094E-011 + E = -153.773775444436 + Variance = 0.970414291426074 + PT norm = 0.296091499742799 + PT2 = -0.279782517225973 + rPT2 = -0.257231027698417 + E+PT2 = -154.053557961662 +/- 2.571079162696160E-004 + E+rPT2 = -154.031006472134 +/- 2.363840821333927E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.182028766465692 4.95325696442596 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150129561169766 4.08523503657602 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.155695007739070 4.23667861065934 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.128310500053 + Vee = 149.261988710623 + Vecp = 0.000000000000000E+000 + T = 154.071945941912 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.214152874648 + Vee = 148.612173171397 + Vecp = 0.000000000000000E+000 + T = 153.989632622199 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3106 -154.20584996 + -0.3672 -154.20481296 + -0.4021 -154.20455776 + -0.4143 -154.20348632 + -0.4311 -154.20267844 + -0.4512 -154.20211319 + -0.4757 -154.20275245 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3034 -154.05932501 0.14652495 3.98714866 + -0.3486 -154.05110766 0.15370530 4.18253589 + -0.3877 -154.05092526 0.15363251 4.18055505 + -0.4279 -154.05103966 0.15244667 4.14828668 + -0.4600 -154.05748338 0.14519506 3.95096024 + -0.4636 -154.06195784 0.14015535 3.81382291 + -0.4923 -154.06897927 0.13377318 3.64015512 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2187 +* Number of unique beta determinants 2187 + +.. >>>>> [ RES MEM : 1.274807 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.854868 s ] [ CPU TIME: 1742.172556 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 10003 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1985132694244385E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9558108372 0.000004 0.258E-01 -153.7738135585 0.000024 0.243E-01 + 2 -154.0266030263 0.000003 0.195E-02 -153.8353228549 0.000005 0.265E-02 + 3 -154.0279182013 0.000001 0.161E-03 -153.8364978756 0.000002 0.221E-03 + 4 -154.0280870282 0.000000 0.601E-05 -153.8367056499 0.000001 0.153E-04 + 5 -154.0280961811 0.000000 0.441E-06 -153.8367229917 0.000000 0.185E-05 + 6 -154.0280968803 0.000000 0.180E-07 -153.8367253619 0.000000 0.904E-07 + 7 -154.0280969162 0.000000 0.792E-09 -153.8367255187 0.000000 0.530E-08 + 8 -154.0280969177 0.000000 0.331E-10 -153.8367255272 0.000000 0.293E-09 + 9 -154.0280969178 0.000000 0.151E-11 -153.8367255277 0.000000 0.191E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.287365 GB ] [ VIRT MEM : 8.310528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.005970 s ] [ CPU TIME: 1752.902135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.284386 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.006772 s ] [ CPU TIME: 1752.960308 s ] <<<<< .. + +* Energy of state 1 -154.0280969177535 +* S^2 of state 1 0.3989931167587321E-12 +* Energy of state 2 -153.8367255276862 +* S^2 of state 2 0.2964891783322108E-10 +* Saved determinants 10003 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.093746 + +.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.377778 s ] [ CPU TIME: 1770.707563 s ] <<<<< .. + +* Number of generators 10001 + +.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.378094 s ] [ CPU TIME: 1770.730921 s ] <<<<< .. + +* Number of selectors 10001 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0280969177535 +* PT2 Energy denominator -153.8367255276862 + +.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.388792 s ] [ CPU TIME: 1771.487770 s ] <<<<< .. + +* Number of generators 9995 + +.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.389101 s ] [ CPU TIME: 1771.510537 s ] <<<<< .. + +* Number of selectors 9995 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 9995 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1168301986530423 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2010952402 0.623E-03 0.7020044074 0.0457237869 5.2661 + 32 -154.2005660681 0.134E-03 0.6992235954 0.0456302851 6.3220 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.018701 s ] [ CPU TIME: 2229.999868 s ] <<<<< .. + +* Number of generators 9988 + +.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.019017 s ] [ CPU TIME: 2230.023580 s ] <<<<< .. + +* Number of selectors 9988 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 9988 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1168296439945698 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0479714176 0.520E-03 0.8014943615 0.0602137552 5.3023 + 40 -154.0487265708 0.129E-03 0.8050544836 0.0603870422 6.3125 +========== ================= =========== =============== =============== ================= + n_d = 14146 + Using pt2-matching weight in selection + # PT2 weight 0.9371206 1.067099 + # Total weight 0.9371206 1.093746 + +.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.604001 s ] [ CPU TIME: 2684.433768 s ] <<<<< .. + +* Number of generators 10001 + +.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.604309 s ] [ CPU TIME: 2684.456916 s ] <<<<< .. + +* Number of selectors 10001 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.780287 +* Correlation ratio 0.6983449475727131 + +Summary at N_det = 10003 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02809692 -153.83672553 +# Excit. (au) 0.00000000 0.19137139 +# Excit. (eV) 0.00000000 5.20748280 +# PT2 -0.17247929 0.00012734 -0.21197061 0.00012569 +# rPT2 -0.16495194 0.00012178 -0.19990089 0.00011853 +# +# E+PT2 -154.20057621 0.00012734 -154.04869614 0.00012569 +# E+rPT2 -154.19304886 0.00012178 -154.03662641 0.00011853 +# Excit. (au) 0.00000000 0.00018009 0.15188007 0.00017892 +# Excit. (eV) 0.00000000 0.00490042 4.13286882 0.00486870 +# ============ ============================= ============================= + + N_det = 10003 + N_states = 2 + N_sop = 2115 + + * State 1 + < S^2 > = 3.989931167587321E-013 + E = -154.028096917753 + Variance = 0.699246417794703 + PT norm = 0.213620126457351 + PT2 = -0.172479288558572 + rPT2 = -0.164951944367522 + E+PT2 = -154.200576206312 +/- 1.273407730032261E-004 + E+rPT2 = -154.193048862121 +/- 1.217833647140320E-004 + + * State 2 + < S^2 > = 2.964891783322108E-011 + E = -153.836725527686 + Variance = 0.804964847774012 + PT norm = 0.245720430063234 + PT2 = -0.211970608836285 + rPT2 = -0.199900887172968 + E+PT2 = -154.048696136522 +/- 1.256867556275335E-004 + E+rPT2 = -154.036626414859 +/- 1.185300834571890E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.191371390067275 5.20748280091908 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151880069789562 4.13286882095332 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.156422447261832 4.25647325604579 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.156716789975 + Vee = 149.176302518615 + Vecp = 0.000000000000000E+000 + T = 154.113745716991 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.333535504086 + Vee = 148.587140883039 + Vecp = 0.000000000000000E+000 + T = 154.071097456745 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2309 -154.20892585 + -0.3106 -154.20751389 + -0.3672 -154.20658285 + -0.4021 -154.20618643 + -0.4143 -154.20547522 + -0.4311 -154.20490551 + -0.4512 -154.20445336 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2572 -154.05622224 0.15270361 4.15527841 + -0.3034 -154.05734751 0.15016638 4.08623704 + -0.3486 -154.05412599 0.15245686 4.14856403 + -0.3877 -154.05334727 0.15283916 4.15896693 + -0.4279 -154.05293904 0.15253618 4.15072246 + -0.4600 -154.05661473 0.14829078 4.03519924 + -0.4636 -154.05956560 0.14488776 3.94259824 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4659 +* Number of unique beta determinants 4659 + +.. >>>>> [ RES MEM : 1.389992 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.721106 s ] [ CPU TIME: 2692.784667 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 24139 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4590120911598206E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0274539430 0.000407 0.140E-01 -153.8366868917 0.000024 0.252E-01 + 2 -154.0718236266 0.000014 0.686E-03 -153.9104984455 0.000004 0.169E-02 + 3 -154.0726599876 0.000001 0.116E-03 -153.9122675425 0.000001 0.245E-03 + 4 -154.0727521546 0.000000 0.475E-05 -153.9124703564 0.000000 0.196E-04 + 5 -154.0727594927 0.000000 0.322E-06 -153.9124901393 0.000000 0.215E-05 + 6 -154.0727600473 0.000000 0.157E-07 -153.9124930996 0.000000 0.121E-06 + 7 -154.0727600813 0.000000 0.925E-09 -153.9124933358 0.000000 0.870E-08 + 8 -154.0727600833 0.000000 0.565E-10 -153.9124933526 0.000000 0.674E-09 + 9 -154.0727600834 0.000000 0.335E-11 -153.9124933538 0.000000 0.602E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.425209 GB ] [ VIRT MEM : 8.417004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.145023 s ] [ CPU TIME: 2723.223142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.414627 GB ] [ VIRT MEM : 8.400364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.146856 s ] [ CPU TIME: 2723.355501 s ] <<<<< .. + +* Energy of state 1 -154.0727600834389 +* S^2 of state 1 0.2567804804464072E-10 +* Energy of state 2 -153.9124933538419 +* S^2 of state 2 0.1138091496026589E-09 +* Saved determinants 24139 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.785396 + +.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.721656 s ] [ CPU TIME: 2748.591688 s ] <<<<< .. + +* Number of generators 24115 + +.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.722007 s ] [ CPU TIME: 2748.618114 s ] <<<<< .. + +* Number of selectors 24115 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0727600834389 +* PT2 Energy denominator -153.9124933538419 + +.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.740126 s ] [ CPU TIME: 2749.900585 s ] <<<<< .. + +* Number of generators 24056 + +.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.740457 s ] [ CPU TIME: 2749.924758 s ] <<<<< .. + +* Number of selectors 24056 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24640 +* Number of fragmented tasks 292 +* Number of threads for PT2 72 +* Memory (Gb) 0.2722440701723099 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2013086280 0.922E-03 0.5615686816 0.0315211448 3.6893 + 8 -154.2011842169 0.417E-03 0.5613860423 0.0314757582 4.8549 + 14 -154.2013738624 0.294E-03 0.5625309263 0.0315113928 6.1099 + 19 -154.2013978277 0.212E-03 0.5630204976 0.0315001679 7.2207 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.102097 s ] [ CPU TIME: 3337.969424 s ] <<<<< .. + +* Number of generators 24082 + +.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.102438 s ] [ CPU TIME: 3337.994346 s ] <<<<< .. + +* Number of selectors 24082 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24758 +* Number of fragmented tasks 338 +* Number of threads for PT2 72 +* Memory (Gb) 0.2722453554719687 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0497705106 0.188E-02 0.5877934619 0.0346055961 3.7196 + 6 -154.0484578835 0.104E-02 0.5804887070 0.0343818788 4.9291 + 8 -154.0483343089 0.836E-03 0.5797409581 0.0343539709 5.9455 + 15 -154.0482327494 0.410E-03 0.5797585067 0.0343091526 7.3065 + 20 -154.0480727238 0.351E-03 0.5793762847 0.0342564936 8.5625 + 29 -154.0481203149 0.272E-03 0.5791346439 0.0342835161 9.6065 + 34 -154.0480893685 0.221E-03 0.5786333383 0.0342896148 10.9679 + 42 -154.0481356222 0.195E-03 0.5788359020 0.0343029685 12.0932 +========== ================= =========== =============== =============== ================= + n_d = 34137 + Using pt2-matching weight in selection + # PT2 weight 0.5757339 1.736914 + # Total weight 0.5757339 1.785396 + +.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.297427 s ] [ CPU TIME: 4198.962737 s ] <<<<< .. + +* Number of generators 24115 + +.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.297790 s ] [ CPU TIME: 4198.989249 s ] <<<<< .. + +* Number of selectors 24115 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.068809 +* Correlation ratio 0.7737088482626524 + +Summary at N_det = 24139 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07276008 -153.91249335 +# Excit. (au) 0.00000000 0.16026673 +# Excit. (eV) 0.00000000 4.36108155 +# PT2 -0.12868157 0.00019487 -0.13568196 0.00019165 +# rPT2 -0.12475098 0.00018892 -0.13118078 0.00018529 +# +# E+PT2 -154.20144166 0.00019487 -154.04817532 0.00019165 +# E+rPT2 -154.19751106 0.00018892 -154.04367413 0.00018529 +# Excit. (au) 0.00000000 0.00027559 0.15326634 0.00027332 +# Excit. (eV) 0.00000000 0.00749919 4.17059115 0.00743748 +# ============ ============================= ============================= + + N_det = 24139 + N_states = 2 + N_sop = 4840 + + * State 1 + < S^2 > = 2.567804804464072E-011 + E = -154.072760083439 + Variance = 0.563237698580519 + PT norm = 0.177503516046719 + PT2 = -0.128681572440734 + rPT2 = -0.124750981126331 + E+PT2 = -154.201441655880 +/- 1.948715028807957E-004 + E+rPT2 = -154.197511064565 +/- 1.889191336167305E-004 + + * State 2 + < S^2 > = 1.138091496026589E-010 + E = -153.912493353842 + Variance = 0.579001553100797 + PT norm = 0.185237238243582 + PT2 = -0.135681962746410 + rPT2 = -0.131180778415948 + E+PT2 = -154.048175316588 +/- 1.916508448225123E-004 + E+rPT2 = -154.043674132258 +/- 1.852929195524664E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.160266729597026 4.36108154746994 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.153266339291350 4.17059115021822 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.153836932307428 4.18611778309947 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.187919430251 + Vee = 149.125174937681 + Vecp = 0.000000000000000E+000 + T = 154.151412772516 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.389879249924 + Vee = 148.527988869746 + Vecp = 0.000000000000000E+000 + T = 154.110825389720 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1650 -154.21135810 + -0.2309 -154.20999706 + -0.3106 -154.20871124 + -0.3672 -154.20786139 + -0.4021 -154.20744327 + -0.4143 -154.20688440 + -0.4311 -154.20643022 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1999 -154.05712762 0.15423048 4.19682678 + -0.2572 -154.05682344 0.15317362 4.16806804 + -0.3034 -154.05714653 0.15156471 4.12428731 + -0.3486 -154.05565728 0.15220411 4.14168646 + -0.3877 -154.05500666 0.15243661 4.14801313 + -0.4279 -154.05454103 0.15234337 4.14547588 + -0.4600 -154.05655333 0.14987690 4.07835964 + =========== =================== =================== =================== + +* Number of unique alpha determinants 10498 +* Number of unique beta determinants 10498 + +.. >>>>> [ RES MEM : 1.824905 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.530186 s ] [ CPU TIME: 4215.406702 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 58274 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1084204725921154 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0727630697 0.000002 0.854E-02 -153.9124872234 0.000004 0.118E-01 + 2 -154.1019917340 0.000001 0.418E-03 -153.9507702768 0.000002 0.937E-03 + 3 -154.1027694162 0.000001 0.416E-04 -153.9521454362 0.000001 0.253E-03 + 4 -154.1028485941 0.000000 0.769E-05 -153.9524219096 0.000001 0.461E-04 + 5 -154.1028603159 0.000000 0.111E-05 -153.9525017164 0.000000 0.500E-05 + 6 -154.1028616916 0.000000 0.710E-07 -153.9525106189 0.000000 0.503E-06 + 7 -154.1028618264 0.000000 0.513E-08 -153.9525114995 0.000000 0.500E-07 + 8 -154.1028618384 0.000000 0.537E-09 -153.9525115943 0.000000 0.645E-08 + 9 -154.1028618396 0.000000 0.503E-10 -153.9525116048 0.000000 0.632E-09 + 10 -154.1028618397 0.000000 0.482E-11 -153.9525116061 0.000000 0.903E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.886078 GB ] [ VIRT MEM : 8.820782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.601088 s ] [ CPU TIME: 4362.017003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.857456 GB ] [ VIRT MEM : 8.781223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.605278 s ] [ CPU TIME: 4362.310064 s ] <<<<< .. + +* Energy of state 1 -154.1028618396799 +* S^2 of state 1 0.1270557699359513E-11 +* Energy of state 2 -153.9525116061428 +* S^2 of state 2 0.3745009795468225E-10 +* Saved determinants 58274 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.092173 + +.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.826818 s ] [ CPU TIME: 4407.652269 s ] <<<<< .. + +* Number of generators 58134 + +.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.827248 s ] [ CPU TIME: 4407.683275 s ] <<<<< .. + +* Number of selectors 58134 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.1028618396799 +* PT2 Energy denominator -153.9525116061428 + +.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.863570 s ] [ CPU TIME: 4410.254854 s ] <<<<< .. + +* Number of generators 57941 + +.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.864002 s ] [ CPU TIME: 4410.285791 s ] <<<<< .. + +* Number of selectors 57941 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 62747 +* Number of fragmented tasks 3558 +* Number of threads for PT2 72 +* Memory (Gb) 0.6474565903469920 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2029861768 0.126E-02 0.4662871592 0.0229742848 4.3318 + 4 -154.2034447718 0.102E-02 0.4682805938 0.0230771280 5.4678 + 6 -154.2027135811 0.858E-03 0.4652898395 0.0229084522 6.8037 + 9 -154.2022395768 0.538E-03 0.4628199361 0.0228134048 8.0403 + 13 -154.2020219879 0.438E-03 0.4611524431 0.0227893863 9.3328 + 15 -154.2020664005 0.360E-03 0.4616379094 0.0227924767 11.4709 + 27 -154.2025529626 0.265E-03 0.4642678572 0.0228794324 13.3186 + 29 -154.2025878719 0.244E-03 0.4640609031 0.0229032403 16.1478 + 46 -154.2025296796 0.200E-03 0.4633939490 0.0229077626 17.6438 + 55 -154.2023052354 0.181E-03 0.4622990954 0.0228612467 19.1794 + 65 -154.2022863003 0.155E-03 0.4622100770 0.0228576951 20.2201 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.799780 s ] [ CPU TIME: 5891.279330 s ] <<<<< .. + +* Number of generators 58036 + +.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.800190 s ] [ CPU TIME: 5891.309863 s ] <<<<< .. + +* Number of selectors 58036 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 63907 +* Number of fragmented tasks 4379 +* Number of threads for PT2 72 +* Memory (Gb) 0.6474612866342068 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0511164653 0.176E-02 0.4627020589 0.0226485137 6.5898 + 6 -154.0504051217 0.953E-03 0.4566355051 0.0226119201 8.3025 + 11 -154.0504322954 0.574E-03 0.4553703254 0.0226771820 9.7186 + 14 -154.0506061565 0.685E-03 0.4566074630 0.0226933337 10.8049 + 18 -154.0506941031 0.616E-03 0.4564574037 0.0227291568 11.8109 + 22 -154.0505479026 0.530E-03 0.4552806112 0.0227168345 13.2039 + 25 -154.0506582284 0.488E-03 0.4552444905 0.0227613854 15.1629 + 30 -154.0507352126 0.378E-03 0.4559960646 0.0227598774 17.1249 + 35 -154.0508393810 0.319E-03 0.4564814110 0.0227832520 18.3503 + 40 -154.0509706824 0.279E-03 0.4571741334 0.0228092050 20.1029 + 48 -154.0510901864 0.246E-03 0.4573959045 0.0228490968 21.2620 + 53 -154.0509620518 0.205E-03 0.4569058299 0.0228159066 23.2160 + 71 -154.0509092197 0.164E-03 0.4564091577 0.0228154440 24.3229 + 77 -154.0508747638 0.157E-03 0.4561200854 0.0228125409 26.3175 +========== ================= =========== =============== =============== ================= + n_d = 82411 + Using pt2-matching weight in selection + # PT2 weight 0.4968621 2.012631 + # Total weight 0.4968621 2.092173 + +.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.372817 s ] [ CPU TIME: 7777.385542 s ] <<<<< .. + +* Number of generators 58134 + +.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.373227 s ] [ CPU TIME: 7777.415080 s ] <<<<< .. + +* Number of selectors 58134 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.650366 +* Correlation ratio 0.8244837177666346 + +Summary at N_det = 58274 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10286184 -153.95251161 +# Excit. (au) 0.00000000 0.15035023 +# Excit. (eV) 0.00000000 4.09123984 +# PT2 -0.09943039 0.00014313 -0.09836764 0.00014839 +# rPT2 -0.09720879 0.00013994 -0.09617360 0.00014508 +# +# E+PT2 -154.20229223 0.00014313 -154.05087925 0.00014839 +# E+rPT2 -154.20007063 0.00013994 -154.04868521 0.00014508 +# Excit. (au) 0.00000000 0.00020242 0.15141298 0.00020617 +# Excit. (eV) 0.00000000 0.00550816 4.12015878 0.00561025 +# ============ ============================= ============================= + + N_det = 58274 + N_states = 2 + N_sop = 10236 + + * State 1 + < S^2 > = 1.270557699359513E-012 + E = -154.102861839680 + Variance = 0.462375981396508 + PT norm = 0.151175143351148 + PT2 = -9.943039017131056E-002 + rPT2 = -9.720878792316694E-002 + E+PT2 = -154.202292229851 +/- 1.431332361527436E-004 + E+rPT2 = -154.200070627603 +/- 1.399351684525852E-004 + + * State 2 + < S^2 > = 3.745009795468225E-011 + E = -153.952511606143 + Variance = 0.456134496556696 + PT norm = 0.151040809860241 + PT2 = -9.836763919359569E-002 + rPT2 = -9.617359949238935E-002 + E+PT2 = -154.050879245336 +/- 1.483918691876563E-004 + E+rPT2 = -154.048685205635 +/- 1.450820647133090E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150350233537097 4.09123983989123 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151412984514812 4.12015877827676 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151385421967859 4.11940876287920 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.170522202586 + Vee = 149.062395147946 + Vecp = 0.000000000000000E+000 + T = 154.166693578344 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.433512365360 + Vee = 148.481738289287 + Vecp = 0.000000000000000E+000 + T = 154.160690833314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1248 -154.20910448 + -0.1650 -154.21031423 + -0.2309 -154.20990656 + -0.3106 -154.20902966 + -0.3672 -154.20835668 + -0.4021 -154.20799708 + -0.4143 -154.20755077 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1312 -154.06245190 0.14665258 3.99062157 + -0.1999 -154.05928155 0.15103268 4.10981006 + -0.2572 -154.05847923 0.15142733 4.12054923 + -0.3034 -154.05837129 0.15065837 4.09962460 + -0.3486 -154.05724894 0.15110774 4.11185272 + -0.3877 -154.05663459 0.15136249 4.11878462 + -0.4279 -154.05614873 0.15140203 4.11986077 + =========== =================== =================== =================== + +* Number of unique beta determinants 23099 +* Number of unique alpha determinants 23099 + +.. >>>>> [ RES MEM : 2.617722 GB ] [ VIRT MEM : 9.403133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.024482 s ] [ CPU TIME: 7823.819929 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 140671 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2549209594726562 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1028587724 0.000001 0.497E-02 -153.9519624604 0.000180 0.542E-02 + 2 -154.1204998346 0.000001 0.339E-03 -153.9698172089 0.000013 0.106E-02 + 3 -154.1210991162 0.000001 0.593E-04 -153.9706860511 0.000003 0.249E-03 + 4 -154.1211858078 0.000000 0.144E-04 -153.9710144177 0.000001 0.716E-04 + 5 -154.1212059283 0.000000 0.952E-06 -153.9711402992 0.000001 0.106E-04 + 6 -154.1212079983 0.000000 0.932E-07 -153.9711585088 0.000000 0.119E-05 + 7 -154.1212082169 0.000000 0.108E-07 -153.9711609346 0.000000 0.170E-06 + 8 -154.1212082436 0.000000 0.153E-08 -153.9711612647 0.000000 0.235E-07 + 9 -154.1212082472 0.000000 0.218E-09 -153.9711613135 0.000000 0.301E-08 + 10 -154.1212082477 0.000000 0.270E-10 -153.9711613209 0.000000 0.487E-09 + 11 -154.1212082478 0.000000 0.303E-11 -153.9711613220 0.000000 0.667E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.786163 GB ] [ VIRT MEM : 9.590218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.358986 s ] [ CPU TIME: 8268.751466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.710838 GB ] [ VIRT MEM : 9.495483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.369079 s ] [ CPU TIME: 8269.478292 s ] <<<<< .. + +* Energy of state 1 -154.1212082478094 +* S^2 of state 1 0.5721441897904336E-11 +* Energy of state 2 -153.9711613219662 +* S^2 of state 2 0.1212249572641180E-10 +* Saved determinants 140671 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.675178 + +.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.202069 s ] [ CPU TIME: 8332.264052 s ] <<<<< .. + +* Number of generators 140007 + +.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.202713 s ] [ CPU TIME: 8332.309971 s ] <<<<< .. + +* Number of selectors 140007 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* PT2 Energy denominator -154.1212082478094 +* PT2 Energy denominator -153.9711613219662 + +.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.307461 s ] [ CPU TIME: 8339.727001 s ] <<<<< .. + +* Number of generators 138819 + +.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.308173 s ] [ CPU TIME: 8339.778012 s ] <<<<< .. + +* Number of selectors 138819 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 150858 +* Number of fragmented tasks 4210 +* Number of threads for PT2 72 +* Memory (Gb) 1.553149804957211 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2054856700 0.434E-03 0.4140324934 0.0182583890 9.7155 + 6 -154.2042871390 0.646E-03 0.4079608461 0.0180162773 12.0905 + 7 -154.2039974066 0.643E-03 0.4061764910 0.0179725767 13.2967 + 10 -154.2033431051 0.544E-03 0.4023631460 0.0178677847 15.4255 + 14 -154.2032323306 0.471E-03 0.4012250487 0.0178594734 16.8346 + 17 -154.2034781446 0.396E-03 0.4027279071 0.0179018289 18.0165 + 23 -154.2035047089 0.320E-03 0.4031771917 0.0178963301 19.4680 + 24 -154.2035266807 0.314E-03 0.4033631255 0.0178968988 20.6125 + 27 -154.2033251229 0.266E-03 0.4022132606 0.0178622232 21.8155 + 30 -154.2035115100 0.253E-03 0.4033057597 0.0178952913 23.6164 + 32 -154.2035377582 0.238E-03 0.4033523538 0.0179050089 25.0515 + 34 -154.2036418085 0.237E-03 0.4037420011 0.0179313644 27.0755 + 42 -154.2037962963 0.222E-03 0.4042687532 0.0179707189 28.1115 + 45 -154.2038172283 0.195E-03 0.4042847118 0.0179781750 29.1193 + 54 -154.2038095002 0.172E-03 0.4043194550 0.0179742994 30.1462 + 58 -154.2038856124 0.165E-03 0.4047614992 0.0179870457 31.2145 + 63 -154.2039522000 0.157E-03 0.4050075816 0.0180035883 33.3634 + 68 -154.2039441744 0.148E-03 0.4050084126 0.0180006427 34.6967 + 82 -154.2039376639 0.140E-03 0.4050290928 0.0179976116 36.3964 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.309158 s ] [ CPU TIME: 10951.800671 s ] <<<<< .. + +* Number of generators 139664 + +.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.309792 s ] [ CPU TIME: 10951.845441 s ] <<<<< .. + +* Number of selectors 139664 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 154457 +* Number of fragmented tasks 5268 +* Number of threads for PT2 72 +* Memory (Gb) 1.553191577196121 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0531332542 0.114E-02 0.4030260546 0.0177927876 10.5875 + 5 -154.0527121439 0.693E-03 0.3991813599 0.0177771180 13.6045 + 8 -154.0532665151 0.613E-03 0.4021773189 0.0178925849 16.2935 + 13 -154.0530782648 0.437E-03 0.4011867225 0.0178535856 18.8235 + 15 -154.0530974383 0.379E-03 0.4013429639 0.0178510921 20.6056 + 19 -154.0533010067 0.393E-03 0.4022133457 0.0178938113 21.6255 + 20 -154.0532551093 0.376E-03 0.4019352826 0.0178878207 25.7526 + 29 -154.0531428174 0.397E-03 0.4006249346 0.0178935301 27.4867 + 32 -154.0530778660 0.355E-03 0.4005460710 0.0178719079 28.8597 + 34 -154.0529247598 0.351E-03 0.3997787245 0.0178406803 30.6005 + 39 -154.0530314663 0.295E-03 0.4005127269 0.0178541385 32.0671 + 41 -154.0529628743 0.285E-03 0.4001037505 0.0178429735 33.5795 + 47 -154.0529777080 0.252E-03 0.4000946075 0.0178512064 36.2505 + 55 -154.0531180409 0.238E-03 0.4009091164 0.0178765132 37.5178 + 60 -154.0530672812 0.219E-03 0.4006376679 0.0178661291 38.5855 + 65 -154.0530341276 0.209E-03 0.4004347527 0.0178618331 40.0375 + 71 -154.0530466909 0.194E-03 0.4006309612 0.0178595968 41.3408 + 74 -154.0531023897 0.192E-03 0.4009270539 0.0178704198 42.4226 + 82 -154.0529982620 0.181E-03 0.4005145779 0.0178436968 44.2016 + 91 -154.0529210581 0.168E-03 0.4000630960 0.0178306320 46.3355 + 103 -154.0529503106 0.154E-03 0.4002513713 0.0178349667 49.0225 + 113 -154.0529465690 0.145E-03 0.4002292556 0.0178342724 50.0676 + 118 -154.0529685646 0.142E-03 0.4003485244 0.0178386829 52.1664 + 126 -154.0529871166 0.138E-03 0.4004328134 0.0178429206 54.0316 +========== ================= =========== =============== =============== ================= + n_d = 198938 + Using pt2-matching weight in selection + # PT2 weight 0.6298732 1.587621 + # Total weight 0.6298732 1.675178 + +.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.004644 s ] [ CPU TIME: 14830.004981 s ] <<<<< .. + +* Number of generators 140007 + +.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.005274 s ] [ CPU TIME: 14830.051371 s ] <<<<< .. + +* Number of selectors 140007 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.116585 +* Correlation ratio 0.8538720159844069 + +Summary at N_det = 140671 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12120825 -153.97116132 +# Excit. (au) 0.00000000 0.15004693 +# Excit. (eV) 0.00000000 4.08298641 +# PT2 -0.08274979 0.00014006 -0.08181157 0.00013685 +# rPT2 -0.08128646 0.00013758 -0.08037759 0.00013445 +# +# E+PT2 -154.20395804 0.00014006 -154.05297289 0.00013685 +# E+rPT2 -154.20249470 0.00013758 -154.05153891 0.00013445 +# Excit. (au) 0.00000000 0.00019808 0.15098515 0.00019582 +# Excit. (eV) 0.00000000 0.00538994 4.10851694 0.00532856 +# ============ ============================= ============================= + + N_det = 140671 + N_states = 2 + N_sop = 20051 + + * State 1 + < S^2 > = 5.721441897904336E-012 + E = -154.121208247809 + Variance = 0.405116480669606 + PT norm = 0.134172429171252 + PT2 = -8.274979417826345E-002 + rPT2 = -8.128645583070800E-002 + E+PT2 = -154.203958041988 +/- 1.400612477016919E-004 + E+rPT2 = -154.202494703640 +/- 1.375844198521045E-004 + + * State 2 + < S^2 > = 1.212249572641180E-011 + E = -153.971161321966 + Variance = 0.400355463401616 + PT norm = 0.133568241095519 + PT2 = -8.181156515934536E-002 + rPT2 = -8.037759075849897E-002 + E+PT2 = -154.052972887126 +/- 1.368527306211865E-004 + E+rPT2 = -154.051538912725 +/- 1.344540072620320E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150046925843128 4.08298641392629 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150985154862046 4.10851693590045 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150955790915333 4.10771790189948 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.163471262204 + Vee = 149.020492538951 + Vecp = 0.000000000000000E+000 + T = 154.183198838828 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.458653796667 + Vee = 148.452180638185 + Vecp = 0.000000000000000E+000 + T = 154.196740199900 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0972 -154.21487006 + -0.1248 -154.21137326 + -0.1650 -154.21115204 + -0.2309 -154.21050932 + -0.3106 -154.20965393 + -0.3672 -154.20902221 + -0.4021 -154.20867330 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0962 -154.06605993 0.14881013 4.04933153 + -0.1312 -154.06364756 0.14772570 4.01982267 + -0.1999 -154.06065567 0.15049637 4.09521651 + -0.2572 -154.05970416 0.15080516 4.10361893 + -0.3034 -154.05942892 0.15022501 4.08783231 + -0.3486 -154.05846149 0.15056072 4.09696736 + -0.3877 -154.05788089 0.15079242 4.10327223 + =========== =================== =================== =================== + +* Number of unique beta determinants 48625 +* Number of unique alpha determinants 48625 + +.. >>>>> [ RES MEM : 3.093792 GB ] [ VIRT MEM : 9.543930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.972270 s ] [ CPU TIME: 14969.496007 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 339368 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5938413515686989 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1211879608 0.000014 0.303E-02 -153.9711117573 0.000037 0.291E-02 + 2 -154.1320714005 0.000001 0.254E-03 -153.9813675085 0.000003 0.476E-03 + 3 -154.1324394762 0.000000 0.589E-04 -153.9817251470 0.000001 0.745E-04 + 4 -154.1325066025 0.000000 0.575E-05 -153.9818314199 0.000000 0.161E-04 + 5 -154.1325182766 0.000000 0.509E-06 -153.9818660440 0.000002 0.444E-05 + 6 -154.1325195439 0.000000 0.607E-07 -153.9818747173 0.000001 0.752E-06 + 7 -154.1325196933 0.000000 0.918E-08 -153.9818762959 0.000000 0.125E-06 + 8 -154.1325197160 0.000000 0.180E-08 -153.9818765706 0.000000 0.255E-07 + 9 -154.1325197204 0.000000 0.387E-09 -153.9818766267 0.000000 0.529E-08 + 10 -154.1325197213 0.000000 0.580E-10 -153.9818766386 0.000000 0.101E-08 + 11 -154.1325197215 0.000000 0.740E-11 -153.9818766407 0.000000 0.164E-09 + 12 -154.1325197215 -0.000000 0.903E-12 -153.9818766411 0.000000 0.240E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.471508 GB ] [ VIRT MEM : 9.952705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.779035 s ] [ CPU TIME: 16308.692718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.122578 GB ] [ VIRT MEM : 9.572811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.832826 s ] [ CPU TIME: 16312.556546 s ] <<<<< .. + +* Energy of state 1 -154.1325197214993 +* S^2 of state 1 -0.3851115873967220E-11 +* Energy of state 2 -153.9818766410502 +* S^2 of state 2 0.9468077686660558E-11 +* Saved determinants 339368 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.126022 + +.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.157529 s ] [ CPU TIME: 16407.782809 s ] <<<<< .. + +* Number of generators 337502 + +.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.158604 s ] [ CPU TIME: 16407.860730 s ] <<<<< .. + +* Number of selectors 337502 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* PT2 Energy denominator -154.1325197214993 +* PT2 Energy denominator -153.9818766410502 + +.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.405074 s ] [ CPU TIME: 16425.561547 s ] <<<<< .. + +* Number of generators 333567 + +.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.406111 s ] [ CPU TIME: 16425.636772 s ] <<<<< .. + +* Number of selectors 333567 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 361976 +* Number of fragmented tasks 4659 +* Number of threads for PT2 72 +* Memory (Gb) 3.737205051220954 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2039475595 0.686E-03 0.3662082294 0.0147959840 21.4334 + 6 -154.2041089088 0.303E-03 0.3654329169 0.0148794764 24.7769 + 9 -154.2040815034 0.294E-03 0.3641742943 0.0149198833 30.3037 + 13 -154.2040709418 0.298E-03 0.3633404551 0.0149406432 32.6894 + 15 -154.2041628397 0.262E-03 0.3638823747 0.0149532281 34.0254 + 19 -154.2040971272 0.285E-03 0.3632864726 0.0149433536 35.4524 + 20 -154.2040818947 0.271E-03 0.3634945359 0.0149319851 37.6744 + 22 -154.2039728087 0.254E-03 0.3631642282 0.0149017001 39.8074 + 27 -154.2039725561 0.196E-03 0.3628625728 0.0149133239 44.7119 + 33 -154.2038752106 0.168E-03 0.3623054179 0.0148954363 48.6786 + 34 -154.2038840411 0.164E-03 0.3622547861 0.0148997008 50.2987 + 41 -154.2039801115 0.154E-03 0.3629622689 0.0149108591 52.9444 + 46 -154.2040482406 0.153E-03 0.3634234301 0.0149213523 54.1954 + 48 -154.2040456787 0.146E-03 0.3634305687 0.0149206065 56.7095 + 49 -154.2040666668 0.145E-03 0.3635147407 0.0149256985 57.7784 + 58 -154.2041386139 0.132E-03 0.3639510081 0.0149386784 59.1734 + 59 -154.2041257842 0.130E-03 0.3638879519 0.0149359547 60.3254 + 67 -154.2042367176 0.121E-03 0.3645322451 0.0149554491 63.4183 + 78 -154.2042662862 0.108E-03 0.3646665931 0.0149618448 64.5594 + 80 -154.2043314595 0.115E-03 0.3650702870 0.0149723919 68.6531 + 82 -154.2043549066 0.116E-03 0.3651964181 0.0149766269 70.1338 + 92 -154.2044378147 0.123E-03 0.3656307298 0.0149932149 71.7374 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.507412 s ] [ CPU TIME: 21580.712979 s ] <<<<< .. + +* Number of generators 335953 + +.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.508490 s ] [ CPU TIME: 21580.789719 s ] <<<<< .. + +* Number of selectors 335953 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 370597 +* Number of fragmented tasks 5819 +* Number of threads for PT2 72 +* Memory (Gb) 3.737323002181947 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0527605650 0.845E-03 0.3599509951 0.0148175074 20.0041 + 4 -154.0535207126 0.944E-03 0.3628423286 0.0150031361 22.5690 + 5 -154.0537217692 0.766E-03 0.3644886557 0.0150228344 24.1357 + 6 -154.0541067819 0.738E-03 0.3668072610 0.0150937895 28.9857 + 8 -154.0537563423 0.677E-03 0.3643031595 0.0150552270 31.4767 + 9 -154.0535282492 0.691E-03 0.3631240440 0.0150080079 33.6993 + 10 -154.0532490757 0.667E-03 0.3615841853 0.0149544478 36.0537 + 15 -154.0534003297 0.459E-03 0.3614971271 0.0150160314 41.3337 + 19 -154.0535148440 0.408E-03 0.3622722679 0.0150340167 43.6177 + 22 -154.0535808299 0.357E-03 0.3629331835 0.0150401997 45.1695 + 24 -154.0536800461 0.370E-03 0.3635685759 0.0150546485 47.3977 + 27 -154.0535410108 0.349E-03 0.3629839800 0.0150225570 50.6867 + 29 -154.0534862790 0.360E-03 0.3627159887 0.0150101554 52.2687 + 30 -154.0535081031 0.342E-03 0.3628060776 0.0150150349 53.8937 + 32 -154.0536162733 0.323E-03 0.3634271862 0.0150341234 56.7618 + 36 -154.0538176938 0.326E-03 0.3643407352 0.0150792100 58.6767 + 38 -154.0538702276 0.299E-03 0.3644346211 0.0150963844 59.9018 + 42 -154.0537134030 0.284E-03 0.3634230282 0.0150728388 63.3967 + 47 -154.0537232742 0.261E-03 0.3634420537 0.0150775498 67.8269 + 53 -154.0537295399 0.229E-03 0.3636615912 0.0150731870 70.1908 + 56 -154.0536804889 0.228E-03 0.3633932095 0.0150632416 72.5716 + 60 -154.0537097057 0.225E-03 0.3635721387 0.0150683097 76.1891 + 76 -154.0538157757 0.200E-03 0.3643638332 0.0150809104 79.1807 + 82 -154.0537969902 0.188E-03 0.3643330768 0.0150750295 80.7365 + 85 -154.0538289110 0.184E-03 0.3645170621 0.0150812411 83.1447 + 89 -154.0537993663 0.184E-03 0.3643128163 0.0150767656 84.1827 + 91 -154.0537480327 0.180E-03 0.3639595450 0.0150693507 85.5317 + 97 -154.0537788921 0.170E-03 0.3641280924 0.0150749717 87.7377 + 105 -154.0538189415 0.157E-03 0.3643815956 0.0150809706 88.7407 + 110 -154.0537625350 0.153E-03 0.3640364486 0.0150708745 89.8487 + 114 -154.0536886835 0.154E-03 0.3637225253 0.0150530354 90.9217 + 116 -154.0536817708 0.152E-03 0.3637275050 0.0150502056 92.0170 + 120 -154.0537164365 0.148E-03 0.3639277216 0.0150565695 93.3216 + 124 -154.0536883813 0.145E-03 0.3637780159 0.0150515121 96.2847 + 131 -154.0536731628 0.141E-03 0.3637258905 0.0150477717 97.4797 + 132 -154.0536804541 0.140E-03 0.3637685798 0.0150490366 98.5167 + 139 -154.0536479191 0.136E-03 0.3635108093 0.0150457044 99.6537 + 144 -154.0536703567 0.133E-03 0.3635924491 0.0150523229 104.2309 + 155 -154.0536783343 0.134E-03 0.3636053723 0.0150550956 105.9096 + 158 -154.0537150184 0.133E-03 0.3637789739 0.0150628316 107.8311 + 160 -154.0536927899 0.133E-03 0.3636582138 0.0150586657 108.9526 +========== ================= =========== =============== =============== ================= + n_d = 479938 + Using pt2-matching weight in selection + # PT2 weight 0.9449792 1.058224 + # Total weight 0.9449792 1.126022 + +.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.140240 s ] [ CPU TIME: 29423.323538 s ] <<<<< .. + +* Number of generators 337502 + +.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.141304 s ] [ CPU TIME: 29423.400744 s ] <<<<< .. + +* Number of selectors 337502 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.017119 +* Correlation ratio 0.8729105240395291 + +Summary at N_det = 339368 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13251972 -153.98187664 +# Excit. (au) 0.00000000 0.15064308 +# Excit. (eV) 0.00000000 4.09920861 +# PT2 -0.07186187 0.00011860 -0.07182336 0.00012664 +# rPT2 -0.07080089 0.00011685 -0.07075756 0.00012476 +# +# E+PT2 -154.20438160 0.00011860 -154.05370000 0.00012664 +# E+rPT2 -154.20332061 0.00011685 -154.05263421 0.00012476 +# Excit. (au) 0.00000000 0.00016773 0.15068159 0.00017350 +# Excit. (eV) 0.00000000 0.00456417 4.10025657 0.00472125 +# ============ ============================= ============================= + + N_det = 339368 + N_states = 2 + N_sop = 37068 + + * State 1 + < S^2 > = -3.851115873967220E-012 + E = -154.132519721499 + Variance = 0.365214682253843 + PT norm = 0.122415154280655 + PT2 = -7.186187428270203E-002 + rPT2 = -7.080088967468179E-002 + E+PT2 = -154.204381595782 +/- 1.186029615354557E-004 + E+rPT2 = -154.203320611174 +/- 1.168518811759357E-004 + + * State 2 + < S^2 > = 9.468077686660558E-012 + E = -153.981876641050 + Variance = 0.363611262332602 + PT norm = 0.122730091872782 + PT2 = -7.182336258537808E-002 + rPT2 = -7.075756435774691E-002 + E+PT2 = -154.053700003636 +/- 1.266353997118640E-004 + E+rPT2 = -154.052634205408 +/- 1.247562370033814E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.150643080449072 4.09920861336817 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150681592146396 4.10025657043938 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150686405766010 4.10038755575197 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.151051654334 + Vee = 148.983227090571 + Vecp = 0.000000000000000E+000 + T = 154.196733205648 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.475651920805 + Vee = 148.434667183562 + Vecp = 0.000000000000000E+000 + T = 154.220536459577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0813 -154.20889732 + -0.0972 -154.21238666 + -0.1248 -154.21121330 + -0.1650 -154.21111070 + -0.2309 -154.21060938 + -0.3106 -154.20987924 + -0.3672 -154.20932130 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0804 -154.06069034 0.14820698 4.03291898 + -0.0962 -154.06396707 0.14841959 4.03870440 + -0.1312 -154.06338852 0.14782478 4.02251885 + -0.1999 -154.06108270 0.15002800 4.08247130 + -0.2572 -154.06020407 0.15040531 4.09273847 + -0.3034 -154.05990815 0.14997109 4.08092283 + -0.3486 -154.05907170 0.15024960 4.08850145 + =========== =================== =================== =================== + +* Number of unique beta determinants 101091 +* Number of unique alpha determinants 101091 + +.. >>>>> [ RES MEM : 3.534126 GB ] [ VIRT MEM : 9.820004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.319595 s ] [ CPU TIME: 29859.561379 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 818523 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.384291023015976 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1324178329 0.000046 0.219E-02 -153.9817420869 0.000082 0.191E-02 + 2 -154.1404488968 0.000002 0.258E-03 -153.9887289983 0.000005 0.263E-03 + 3 -154.1407010988 0.000001 0.382E-04 -153.9889354685 0.000002 0.359E-04 + 4 -154.1407547649 0.000000 0.344E-05 -153.9889867619 0.000001 0.599E-05 + 5 -154.1407628000 0.000000 0.479E-06 -153.9889975294 0.000000 0.206E-05 + 6 -154.1407639135 0.000000 0.687E-07 -153.9890008437 0.000000 0.386E-06 + 7 -154.1407640884 0.000000 0.110E-07 -153.9890017530 0.000000 0.792E-07 + 8 -154.1407641164 0.000000 0.223E-08 -153.9890019477 0.000000 0.177E-07 + 9 -154.1407641216 0.000000 0.566E-09 -153.9890019890 0.000000 0.407E-08 + 10 -154.1407641228 0.000000 0.106E-09 -153.9890019986 0.000000 0.890E-09 + 11 -154.1407641231 0.000000 0.190E-10 -153.9890020005 0.000000 0.161E-09 + 12 -154.1407641232 -0.000000 0.276E-11 -153.9890020009 0.000000 0.314E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.442753 GB ] [ VIRT MEM : 10.802948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.994437 s ] [ CPU TIME: 34324.669292 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.601189 GB ] [ VIRT MEM : 9.887409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.091244 s ] [ CPU TIME: 34330.409780 s ] <<<<< .. + +* Energy of state 1 -154.1407641231649 +* S^2 of state 1 -0.6213062737430172E-12 +* Energy of state 2 -153.9890020008827 +* S^2 of state 2 0.2231398337154558E-10 +* Saved determinants 818523 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.020634 + +.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.985309 s ] [ CPU TIME: 34519.047375 s ] <<<<< .. + +* Number of generators 812234 + +.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.987526 s ] [ CPU TIME: 34519.206984 s ] <<<<< .. + +* Number of selectors 812234 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 +* PT2 Energy denominator -154.1407641231649 +* PT2 Energy denominator -153.9890020008827 + +.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.644681 s ] [ CPU TIME: 34563.141748 s ] <<<<< .. + +* Number of generators 802030 + +.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.646875 s ] [ CPU TIME: 34563.301300 s ] <<<<< .. + +* Number of selectors 802030 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 865670 +* Number of fragmented tasks 4931 +* Number of threads for PT2 72 +* Memory (Gb) 9.003918379917740 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2050373855 0.126E-02 0.3346546644 0.0130262306 51.3171 + 5 -154.2046652851 0.675E-03 0.3330056619 0.0129354746 56.1001 + 6 -154.2048844206 0.607E-03 0.3343370563 0.0129712841 67.4691 + 9 -154.2045087278 0.471E-03 0.3327639990 0.0128743186 69.0031 + 11 -154.2047309624 0.461E-03 0.3342048591 0.0129036472 73.6311 + 12 -154.2045392078 0.424E-03 0.3332050246 0.0128656166 75.5291 + 14 -154.2044964730 0.369E-03 0.3327767278 0.0128647220 80.1022 + 15 -154.2045660936 0.333E-03 0.3330165670 0.0128829942 81.3331 + 19 -154.2046124687 0.276E-03 0.3333894052 0.0128833135 90.1656 + 25 -154.2049271476 0.259E-03 0.3355756554 0.0129307978 93.8331 + 26 -154.2049443194 0.250E-03 0.3355852869 0.0129365831 95.1371 + 27 -154.2051190406 0.314E-03 0.3362548120 0.0129796869 100.8602 + 30 -154.2050475742 0.269E-03 0.3359547274 0.0129630225 106.1591 + 34 -154.2050980687 0.252E-03 0.3363273106 0.0129688139 107.1906 + 35 -154.2050939902 0.242E-03 0.3363583069 0.0129662224 114.0631 + 41 -154.2049554771 0.220E-03 0.3356768468 0.0129380888 122.3221 + 43 -154.2050305375 0.225E-03 0.3360582230 0.0129524722 133.7011 + 50 -154.2051242473 0.208E-03 0.3364449727 0.0129750670 134.8921 + 56 -154.2053223298 0.208E-03 0.3376326282 0.0130098429 138.9983 + 64 -154.2052915090 0.189E-03 0.3376290416 0.0129988996 141.9791 + 73 -154.2051986155 0.168E-03 0.3371690212 0.0129794056 145.1911 + 78 -154.2052036296 0.174E-03 0.3372148460 0.0129803631 150.6341 + 80 -154.2052092850 0.170E-03 0.3372910040 0.0129798420 152.1117 + 86 -154.2051633179 0.165E-03 0.3371143057 0.0129689881 154.0591 + 91 -154.2052132756 0.161E-03 0.3373608577 0.0129800401 155.0681 + 93 -154.2052106627 0.158E-03 0.3373761786 0.0129788219 162.1161 + 105 -154.2053449712 0.153E-03 0.3381562992 0.0130025592 163.3541 + 106 -154.2053661200 0.153E-03 0.3382772729 0.0130061775 170.0242 + 111 -154.2054210061 0.152E-03 0.3385648832 0.0130167900 171.3952 + 125 -154.2054584066 0.143E-03 0.3387618328 0.0130234003 176.6921 + 128 -154.2054237503 0.142E-03 0.3385362273 0.0130180245 187.1281 + 138 -154.2055034548 0.135E-03 0.3389261044 0.0130344497 189.0400 + 142 -154.2054690267 0.133E-03 0.3387208776 0.0130285606 190.5202 + 157 -154.2054624277 0.124E-03 0.3385982256 0.0130302527 196.3513 + 158 -154.2054758145 0.124E-03 0.3386761018 0.0130325379 199.5079 + 182 -154.2054033108 0.113E-03 0.3382195071 0.0130210913 202.6173 + 184 -154.2054092779 0.111E-03 0.3382667470 0.0130216519 210.3511 + 194 -154.2054853772 0.109E-03 0.3386508555 0.0130370340 219.1168 + 229 -154.2055071957 0.985E-04 0.3388218050 0.0130399076 226.4505 + 244 -154.2054971580 0.934E-04 0.3387562081 0.0130385253 232.2875 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.267170 s ] [ CPU TIME: 51218.469014 s ] <<<<< .. + +* Number of generators 805372 + +.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.269278 s ] [ CPU TIME: 51218.618781 s ] <<<<< .. + +* Number of selectors 805372 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 883268 +* Number of fragmented tasks 6191 +* Number of threads for PT2 72 +* Memory (Gb) 9.004083590358496 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0541811971 0.150E-02 0.3410227041 0.0131957091 51.9627 + 4 -154.0537193839 0.973E-03 0.3366551798 0.0131729995 55.7935 + 5 -154.0531487596 0.919E-03 0.3342534316 0.0130311024 59.7365 + 6 -154.0536134281 0.809E-03 0.3362911029 0.0131381877 71.1725 + 8 -154.0541064321 0.679E-03 0.3381694970 0.0132610392 75.9486 + 11 -154.0534419731 0.665E-03 0.3339003692 0.0131542764 81.5915 + 13 -154.0541374715 0.754E-03 0.3375602632 0.0132905039 83.2886 + 14 -154.0540949779 0.698E-03 0.3371483945 0.0132916882 84.7082 + 15 -154.0541368485 0.650E-03 0.3374800876 0.0132954442 87.8465 + 18 -154.0540004744 0.543E-03 0.3365915391 0.0132706451 90.5575 + 19 -154.0538716263 0.530E-03 0.3358709486 0.0132466582 95.6435 + 20 -154.0538982843 0.524E-03 0.3362780348 0.0132430743 102.1656 + 22 -154.0540642872 0.488E-03 0.3374870735 0.0132628664 109.1981 + 27 -154.0539918049 0.402E-03 0.3372560431 0.0132419253 116.1703 + 30 -154.0540443282 0.363E-03 0.3372441534 0.0132627417 117.7067 + 32 -154.0540528129 0.340E-03 0.3372833827 0.0132637220 126.8566 + 34 -154.0540546546 0.342E-03 0.3373080850 0.0132654680 134.7895 + 41 -154.0541941216 0.323E-03 0.3380544869 0.0132929898 138.7505 + 45 -154.0540989766 0.303E-03 0.3375830702 0.0132728011 140.9736 + 47 -154.0540909574 0.301E-03 0.3375898730 0.0132707893 146.8626 + 50 -154.0540902823 0.289E-03 0.3375736331 0.0132707575 151.0485 + 54 -154.0539769275 0.290E-03 0.3370234658 0.0132478024 155.0005 + 55 -154.0539616958 0.292E-03 0.3369399655 0.0132445634 156.6167 + 58 -154.0539545696 0.283E-03 0.3369185854 0.0132426324 162.8596 + 63 -154.0539906020 0.264E-03 0.3371634950 0.0132484025 164.4457 + 69 -154.0539712090 0.245E-03 0.3369803510 0.0132474522 167.8615 + 73 -154.0540067229 0.239E-03 0.3371785577 0.0132545373 171.2508 + 78 -154.0540584445 0.224E-03 0.3372816337 0.0132711638 178.2087 + 82 -154.0540356141 0.213E-03 0.3372100104 0.0132657261 184.7549 + 89 -154.0540990649 0.197E-03 0.3377718405 0.0132716902 187.9756 + 100 -154.0540262397 0.196E-03 0.3373671492 0.0132577302 189.8346 + 107 -154.0539778523 0.190E-03 0.3370451817 0.0132504163 192.3153 + 113 -154.0539349758 0.186E-03 0.3367893163 0.0132427994 194.9945 + 114 -154.0539501187 0.185E-03 0.3368673240 0.0132455980 197.6677 + 115 -154.0539589930 0.181E-03 0.3369819380 0.0132448322 200.3875 + 123 -154.0540120346 0.172E-03 0.3372233031 0.0132567826 201.5297 + 126 -154.0540285933 0.171E-03 0.3373489083 0.0132585568 204.2885 + 128 -154.0540129815 0.166E-03 0.3372668986 0.0132556901 210.7223 + 137 -154.0540396029 0.161E-03 0.3375018024 0.0132578026 212.5175 + 143 -154.0540382386 0.156E-03 0.3374964564 0.0132569472 214.5125 + 148 -154.0540625445 0.151E-03 0.3376515766 0.0132608582 218.1085 + 149 -154.0540726658 0.149E-03 0.3377159170 0.0132624147 219.7896 + 154 -154.0540613480 0.146E-03 0.3377018510 0.0132590585 223.7339 + 160 -154.0540873011 0.142E-03 0.3378371260 0.0132641175 229.4495 + 168 -154.0540818088 0.138E-03 0.3378195023 0.0132627855 232.7785 + 172 -154.0540977211 0.136E-03 0.3379322378 0.0132651723 240.2792 + 186 -154.0541210064 0.129E-03 0.3381423649 0.0132672244 248.8786 + 187 -154.0541421924 0.130E-03 0.3382733182 0.0132707839 251.8013 + 203 -154.0541164772 0.122E-03 0.3382115496 0.0132635806 253.3415 + 218 -154.0541845102 0.119E-03 0.3385686197 0.0132766103 254.4258 + 229 -154.0541868544 0.116E-03 0.3386372196 0.0132754231 260.6661 + 235 -154.0541871121 0.114E-03 0.3386238716 0.0132760517 266.3315 + 255 -154.0542260911 0.110E-03 0.3388533077 0.0132832233 270.4087 + 257 -154.0542430462 0.108E-03 0.3389330276 0.0132870907 272.6246 + 266 -154.0542681741 0.106E-03 0.3390149277 0.0132938865 279.0862 + 277 -154.0542541580 0.105E-03 0.3389340265 0.0132913348 280.4573 + 288 -154.0542354624 0.102E-03 0.3388097890 0.0132888207 287.6079 +========== ================= =========== =============== =============== ================= + n_d = 1157566 + Using pt2-matching weight in selection + # PT2 weight 1.046158 0.9558787 + # Total weight 1.046158 1.020634 + +.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1040.803513 s ] [ CPU TIME: 71831.686803 s ] <<<<< .. + +* Number of generators 812234 + +.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1040.805586 s ] [ CPU TIME: 71831.834198 s ] <<<<< .. + +* Number of selectors 812234 +* Number of comb teeth 100 +* pt2_n_tasks_max 82 + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.059211 +* Correlation ratio 0.8855873084947101 + +Summary at N_det = 818523 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14076412 -153.98900200 +# Excit. (au) 0.00000000 0.15176212 +# Excit. (eV) 0.00000000 4.12965930 +# PT2 -0.06472443 0.00008968 -0.06525053 0.00010161 +# rPT2 -0.06389146 0.00008853 -0.06439460 0.00010028 +# +# E+PT2 -154.20548856 0.00008968 -154.05425253 0.00010161 +# E+rPT2 -154.20465558 0.00008853 -154.05339660 0.00010028 +# Excit. (au) 0.00000000 0.00012683 0.15123602 0.00013553 +# Excit. (eV) 0.00000000 0.00345121 4.11534346 0.00368787 +# ============ ============================= ============================= + + N_det = 818523 + N_states = 2 + N_sop = 64735 + + * State 1 + < S^2 > = -6.213062737430172E-013 + E = -154.140764123165 + Variance = 0.338692443430144 + PT norm = 0.114181289302900 + PT2 = -6.472443224320459E-002 + rPT2 = -6.389145589559084E-002 + E+PT2 = -154.205488555408 +/- 8.968200915186399E-005 + E+rPT2 = -154.204655579060 +/- 8.852783923733645E-005 + + * State 2 + < S^2 > = 2.231398337154558E-011 + E = -153.989002000883 + Variance = 0.338908155805463 + PT norm = 0.115290565144599 + PT2 = -6.525052957367138E-002 + rPT2 = -6.439460203487023E-002 + E+PT2 = -154.054252530456 +/- 1.016103558313873E-004 + E+rPT2 = -154.053396602918 +/- 1.002774762003451E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151762122282207 4.12965930454783 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.151236024951740 4.11534346141656 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.151258976142941 4.11596799538371 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.141410684403 + Vee = 148.953120705161 + Vecp = 0.000000000000000E+000 + T = 154.208954219462 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.498912244998 + Vee = 148.430415078078 + Vecp = 0.000000000000000E+000 + T = 154.240923529421 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0708 -154.21700001 + -0.0813 -154.21216693 + -0.0972 -154.21296599 + -0.1248 -154.21177900 + -0.1650 -154.21147859 + -0.2309 -154.21093153 + -0.3106 -154.21022701 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0708 -154.06111224 0.15588778 4.24192410 + -0.0804 -154.06085977 0.15130716 4.11727904 + -0.0962 -154.06312235 0.14984364 4.07745469 + -0.1312 -154.06311150 0.14866750 4.04545038 + -0.1999 -154.06126698 0.15021161 4.08746763 + -0.2572 -154.06047082 0.15046071 4.09424604 + -0.3034 -154.06018178 0.15004524 4.08294049 + =========== =================== =================== =================== + +* Number of unique beta determinants 212022 +* Number of unique alpha determinants 212022 + +.. >>>>> [ RES MEM : 3.818684 GB ] [ VIRT MEM : 10.370502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.887631 s ] [ CPU TIME: 73427.981841 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1973197 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.243330936878920 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1400292348 0.000575 0.208E-02 -153.9885866505 0.000185 0.185E-02 + 2 -154.1474289015 0.000041 0.288E-03 -153.9953177745 0.000011 0.301E-03 + 3 -154.1477117711 0.000006 0.395E-04 -153.9955669723 0.000002 0.404E-04 + 4 -154.1477720708 0.000001 0.424E-05 -153.9956269793 0.000001 0.769E-05 + 5 -154.1477827959 0.000000 0.747E-06 -153.9956420709 0.000000 0.253E-05 + 6 -154.1477844944 0.000000 0.112E-06 -153.9956463759 0.000000 0.411E-06 + 7 -154.1477847896 0.000000 0.231E-07 -153.9956473853 0.000000 0.769E-07 + 8 -154.1477848486 0.000000 0.476E-08 -153.9956476020 0.000000 0.185E-07 + 9 -154.1477848607 0.000000 0.107E-08 -153.9956476471 0.000000 0.460E-08 + 10 -154.1477848633 0.000000 0.231E-09 -153.9956476581 0.000000 0.126E-08 + 11 -154.1477848639 0.000000 0.516E-10 -153.9956476612 0.000000 0.339E-09 + 12 -154.1477848640 0.000000 0.101E-10 -153.9956476620 0.000000 0.759E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.864067 GB ] [ VIRT MEM : 12.592537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1318.862383 s ] [ CPU TIME: 90529.977659 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.835415 GB ] [ VIRT MEM : 10.386471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1319.087822 s ] [ CPU TIME: 90536.878100 s ] <<<<< .. + +* Energy of state 1 -154.1477848640116 +* S^2 of state 1 0.4333034855921179E-10 +* Energy of state 2 -153.9956476619820 +* S^2 of state 2 0.6427252396438096E-09 +* Saved determinants 1973197 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.062562 + +.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.693521 s ] [ CPU TIME: 90946.083301 s ] <<<<< .. + +* Number of generators 1955077 + +.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.698117 s ] [ CPU TIME: 90946.409165 s ] <<<<< .. + +* Number of selectors 1955077 +* Number of comb teeth 100 +* pt2_n_tasks_max 196 +* PT2 Energy denominator -154.1477848640116 +* PT2 Energy denominator -153.9956476619820 + +.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1352.484073 s ] [ CPU TIME: 91038.820005 s ] <<<<< .. + +* Number of generators 1930178 + +.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1352.488671 s ] [ CPU TIME: 91039.145761 s ] <<<<< .. + +* Number of selectors 1930178 +* Number of comb teeth 100 +* pt2_n_tasks_max 194 +* Number of tasks 2053840 +* Number of fragmented tasks 5207 +* Number of threads for PT2 72 +* Memory (Gb) 9.685580916926265 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2065844848 0.332E-04 0.3145559635 0.0115254399 169.1897 + 4 -154.2065772288 0.342E-04 0.3142705530 0.0115479203 176.6808 + 5 -154.2062336262 0.332E-03 0.3127538976 0.0114725653 187.8240 + 6 -154.2058327848 0.487E-03 0.3106835259 0.0113875791 191.4304 + 7 -154.2058885744 0.420E-03 0.3108802120 0.0113991578 201.8145 + 8 -154.2062274637 0.582E-03 0.3126694522 0.0114620296 223.3643 + 12 -154.2057247394 0.484E-03 0.3104646651 0.0113511827 238.1239 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1598.520564 s ] [ CPU TIME: 108163.234937 s ] <<<<< .. + +* Number of generators 1934045 + +.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1598.525204 s ] [ CPU TIME: 108163.564402 s ] <<<<< .. + +* Number of selectors 1934045 +* Number of comb teeth 100 +* pt2_n_tasks_max 194 +* Number of tasks 2085102 +* Number of fragmented tasks 6600 +* Number of threads for PT2 72 +* Memory (Gb) 9.685772080533207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0539130285 0.899E-03 0.3093509778 0.0115655616 183.4031 + 4 -154.0547823973 0.128E-02 0.3139437279 0.0117389631 186.6783 + 5 -154.0543669214 0.105E-02 0.3121815214 0.0116351148 198.2631 + 6 -154.0547870449 0.968E-03 0.3142240948 0.0117204528 214.1132 + 7 -154.0543444985 0.828E-03 0.3113948268 0.0116517126 229.6741 + 9 -154.0542496838 0.647E-03 0.3115508738 0.0116175856 247.2671 + 11 -154.0548828370 0.656E-03 0.3147593735 0.0117476530 248.5511 + 12 -154.0546372451 0.615E-03 0.3137949839 0.0116876899 251.5331 + 14 -154.0547957663 0.573E-03 0.3148151411 0.0117103357 270.3221 + 18 -154.0548891426 0.499E-03 0.3158072333 0.0117099257 310.7401 + 20 -154.0548741994 0.467E-03 0.3157839290 0.0117052846 325.0271 + 28 -154.0551581160 0.403E-03 0.3174577221 0.0117548262 362.0764 + 32 -154.0551729298 0.350E-03 0.3173585960 0.0117637980 400.8881 + 42 -154.0550201295 0.312E-03 0.3165046811 0.0117362208 425.7971 + 48 -154.0549414306 0.289E-03 0.3158567902 0.0117281576 455.4934 + 69 -154.0549354187 0.241E-03 0.3155678349 0.0117359525 456.7991 + 85 -154.0551200464 0.224E-03 0.3168222945 0.0117619738 466.4482 + 86 -154.0551398177 0.222E-03 0.3169142157 0.0117663509 470.7168 + 89 -154.0551720064 0.218E-03 0.3171124802 0.0117716835 481.7711 + 97 -154.0551384783 0.206E-03 0.3168916047 0.0117667192 507.9871 + 113 -154.0550992256 0.182E-03 0.3167987377 0.0117558361 509.4801 + 120 -154.0550337946 0.177E-03 0.3164768502 0.0117417640 513.1147 + 123 -154.0550542783 0.177E-03 0.3166327674 0.0117442911 516.9871 + 124 -154.0550502959 0.176E-03 0.3166330334 0.0117427817 529.8597 + 126 -154.0550612269 0.176E-03 0.3166591699 0.0117458225 544.8051 + 131 -154.0550517177 0.171E-03 0.3165938426 0.0117448291 554.8021 + 139 -154.0551186095 0.165E-03 0.3169667933 0.0117572448 565.8602 + 146 -154.0551438936 0.160E-03 0.3170637988 0.0117631523 567.2941 + 149 -154.0551688180 0.159E-03 0.3171787993 0.0117682689 586.8679 + 168 -154.0551552491 0.148E-03 0.3170893587 0.0117664279 588.5982 + 171 -154.0551556413 0.145E-03 0.3170904005 0.0117664781 594.2641 + 172 -154.0551588314 0.145E-03 0.3171256837 0.0117665190 608.4921 + 182 -154.0551902748 0.137E-03 0.3172543670 0.0117737956 610.2421 + 189 -154.0552171723 0.135E-03 0.3174814633 0.0117759300 614.2003 + 192 -154.0552506202 0.137E-03 0.3176687636 0.0117819677 615.7312 + 193 -154.0552358252 0.137E-03 0.3175878928 0.0117791078 642.2596 + 224 -154.0552133369 0.126E-03 0.3174179673 0.0117765453 648.6509 + 226 -154.0552048953 0.127E-03 0.3173381741 0.0117758704 650.7861 + 229 -154.0552126704 0.126E-03 0.3173858615 0.0117771838 652.5941 + 231 -154.0552060216 0.125E-03 0.3173580921 0.0117757292 659.5513 + 235 -154.0552016613 0.123E-03 0.3173294248 0.0117749211 665.5573 + 236 -154.0552013848 0.123E-03 0.3173162008 0.0117752625 674.9002 + 251 -154.0551970096 0.119E-03 0.3172530362 0.0117757401 679.8912 + 252 -154.0552051436 0.117E-03 0.3172737719 0.0117780571 687.6742 + 266 -154.0552265557 0.113E-03 0.3174031905 0.0117819568 693.3541 + 281 -154.0552527779 0.109E-03 0.3175567778 0.0117867803 708.3281 + 288 -154.0552482737 0.107E-03 0.3175454264 0.0117855116 712.1901 + 300 -154.0552818745 0.103E-03 0.3177111241 0.0117925519 722.3700 + 312 -154.0552580220 0.103E-03 0.3175599094 0.0117889033 732.2012 + 322 -154.0552308807 0.101E-03 0.3174149012 0.0117836250 734.3070 +========== ================= =========== =============== =============== ================= + n_d = 2790521 + Using pt2-matching weight in selection + # PT2 weight 1.008056 0.9920084 + # Total weight 1.008056 1.062562 + +.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2342.106426 s ] [ CPU TIME: 160490.255795 s ] <<<<< .. + +* Number of generators 1955077 + +.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2342.111133 s ] [ CPU TIME: 160490.594325 s ] <<<<< .. + +* Number of selectors 1955077 +* Number of comb teeth 100 +* pt2_n_tasks_max 196 + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.159871 +* Correlation ratio 0.8979683693278793 + +Summary at N_det = 1973197 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14778486 -153.99564766 +# Excit. (au) 0.00000000 0.15213720 +# Excit. (eV) 0.00000000 4.13986575 +# PT2 -0.05763276 0.00040237 -0.05957009 0.00009881 +# rPT2 -0.05698964 0.00039788 -0.05887647 0.00009766 +# +# E+PT2 -154.20541763 0.00040237 -154.05521775 0.00009881 +# E+rPT2 -154.20477450 0.00039788 -154.05452413 0.00009766 +# Excit. (au) 0.00000000 0.00056903 0.15019988 0.00041432 +# Excit. (eV) 0.00000000 0.01548415 4.08714841 0.01127424 +# ============ ============================= ============================= + + N_det = 1973197 + N_states = 2 + N_sop = 116180 + + * State 1 + < S^2 > = 4.333034855921179E-011 + E = -154.147784864012 + Variance = 0.309107856859614 + PT norm = 0.106230655708375 + PT2 = -5.763276168784504E-002 + rPT2 = -5.698963636487498E-002 + E+PT2 = -154.205417625699 +/- 4.023661304788980E-004 + E+rPT2 = -154.204774500376 +/- 3.978761175064496E-004 + + * State 2 + < S^2 > = 6.427252396438096E-010 + E = -153.995647661982 + Variance = 0.317354434807926 + PT norm = 0.108539892646634 + PT2 = -5.957008752121475E-002 + rPT2 = -5.887646923636403E-002 + E+PT2 = -154.055217749503 +/- 9.880733442692106E-005 + E+rPT2 = -154.054524131218 +/- 9.765684805552761E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152137202029621 4.13986574832683 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150199876196252 4.08714840665156 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150250369158130 4.08852239066482 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.140313083027 + Vee = 148.931812559582 + Vecp = 0.000000000000000E+000 + T = 154.222144022818 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.519599723262 + Vee = 148.426460512291 + Vecp = 0.000000000000000E+000 + T = 154.258919912373 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0639 -154.20575646 + -0.0708 -154.21097728 + -0.0813 -154.21078727 + -0.0972 -154.21197770 + -0.1248 -154.21145393 + -0.1650 -154.21131923 + -0.2309 -154.21089761 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0644 -154.06655445 0.13920201 3.78788106 + -0.0708 -154.06374202 0.14723527 4.00647731 + -0.0804 -154.06227914 0.14850813 4.04111357 + -0.0962 -154.06332563 0.14865207 4.04503043 + -0.1312 -154.06321374 0.14824019 4.03382254 + -0.1999 -154.06155030 0.14976894 4.07542191 + -0.2572 -154.06078514 0.15011246 4.08476978 + =========== =================== =================== =================== + +* Number of unique beta determinants 454205 +* Number of unique alpha determinants 454205 + +.. >>>>> [ RES MEM : 4.496624 GB ] [ VIRT MEM : 11.558491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2443.492256 s ] [ CPU TIME: 167496.777908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4759754 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.654318325221539 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1474790726 0.000104 0.130E-02 -153.9951579744 0.000170 0.131E-02 + 2 -154.1526376821 0.000007 0.150E-03 -154.0002167655 0.000013 0.141E-03 + 3 -154.1528039632 0.000001 0.219E-04 -154.0003880919 0.000003 0.267E-04 + 4 -154.1528362154 0.000000 0.177E-05 -154.0004226407 0.000001 0.379E-05 + 5 -154.1528410334 0.000000 0.358E-06 -154.0004301037 0.000000 0.117E-05 + 6 -154.1528418497 0.000000 0.568E-07 -154.0004318571 0.000000 0.173E-06 + 7 -154.1528420078 0.000000 0.120E-07 -154.0004322692 0.000000 0.320E-07 + 8 -154.1528420391 0.000000 0.278E-08 -154.0004323530 0.000000 0.810E-08 + 9 -154.1528420458 0.000000 0.685E-09 -154.0004323725 0.000000 0.267E-08 + 10 -154.1528420475 0.000000 0.146E-09 -154.0004323786 0.000000 0.911E-09 + 11 -154.1528420478 0.000000 0.293E-10 -154.0004323809 0.000000 0.265E-09 + 12 -154.1528420479 0.000000 0.551E-11 -154.0004323815 0.000000 0.629E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.920399 GB ] [ VIRT MEM : 17.390572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3656.193994 s ] [ CPU TIME: 248881.086429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.884731 GB ] [ VIRT MEM : 11.928642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3656.726761 s ] [ CPU TIME: 248888.094202 s ] <<<<< .. + +* Energy of state 1 -154.1528420479208 +* S^2 of state 1 0.3749674388778092E-11 +* Energy of state 2 -154.0004323814949 +* S^2 of state 2 0.3922950101777742E-09 +* Saved determinants 4759754 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.161950 + +.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3733.618811 s ] [ CPU TIME: 249802.948027 s ] <<<<< .. + +* Number of generators 4703675 + +.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3733.629328 s ] [ CPU TIME: 249803.703915 s ] <<<<< .. + +* Number of selectors 4703675 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1528420479208 +* PT2 Energy denominator -154.0004323814949 + +.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3737.584064 s ] [ CPU TIME: 249966.856012 s ] <<<<< .. + +* Number of generators 4631147 + +.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3737.593909 s ] [ CPU TIME: 249966.865780 s ] <<<<< .. + +* Number of selectors 4631147 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4854938 +* Number of fragmented tasks 5437 +* Number of threads for PT2 72 +* Memory (Gb) 10.41362273950130 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2075325355 0.180E-02 0.2973959673 0.0105286562 386.4247 + 4 -154.2068252725 0.133E-02 0.2936073332 0.0103883837 422.7664 + 5 -154.2064801811 0.105E-02 0.2913888881 0.0103457013 507.5322 + 6 -154.2060991075 0.100E-02 0.2894282589 0.0102643912 511.0251 + 7 -154.2053730512 0.116E-02 0.2861202890 0.0101078844 591.1463 + 8 -154.2053514408 0.997E-03 0.2861647192 0.0100941650 647.1459 + 12 -154.2054470248 0.660E-03 0.2875803187 0.0100838738 674.1983 + 15 -154.2061061172 0.656E-03 0.2914900154 0.0102003579 743.9033 + 18 -154.2060912269 0.591E-03 0.2912640990 0.0102052324 745.8800 + 19 -154.2061628986 0.563E-03 0.2917027153 0.0102170850 758.6405 + 20 -154.2061959563 0.535E-03 0.2917421702 0.0102284368 830.8864 + 27 -154.2060698514 0.431E-03 0.2912765132 0.0102030493 851.8366 + 28 -154.2060508648 0.403E-03 0.2911799642 0.0101985460 868.8113 + 31 -154.2062197864 0.398E-03 0.2921578723 0.0102285451 922.7925 + 32 -154.2062680678 0.389E-03 0.2924690692 0.0102356343 932.0428 + 33 -154.2063134851 0.379E-03 0.2927622016 0.0102425797 947.7388 + 40 -154.2062785677 0.318E-03 0.2926077806 0.0102330004 953.8764 + 42 -154.2062753592 0.308E-03 0.2924916708 0.0102352164 1042.3913 + 48 -154.2062793901 0.277E-03 0.2926145402 0.0102323613 1056.6226 + 69 -154.2063952091 0.224E-03 0.2932080588 0.0102571070 1096.0032 + 74 -154.2063824749 0.215E-03 0.2930777431 0.0102568596 1098.1854 + 80 -154.2063491043 0.198E-03 0.2929104774 0.0102502950 1113.3222 + 82 -154.2063266871 0.194E-03 0.2927440828 0.0102472401 1118.8878 + 85 -154.2063405377 0.189E-03 0.2928633572 0.0102484196 1137.9199 + 86 -154.2063361893 0.193E-03 0.2928059470 0.0102483455 1142.4252 + 87 -154.2063428256 0.191E-03 0.2928313653 0.0102497562 1151.3672 + 93 -154.2063405476 0.181E-03 0.2927860240 0.0102504404 1176.8694 + 105 -154.2063251975 0.169E-03 0.2929065280 0.0102412070 1213.4658 + 114 -154.2062915702 0.161E-03 0.2927103715 0.0102352627 1224.3533 + 118 -154.2063271044 0.160E-03 0.2928864146 0.0102422558 1250.0766 + 120 -154.2063240183 0.161E-03 0.2928685372 0.0102417326 1263.3493 + 124 -154.2062735355 0.155E-03 0.2926022053 0.0102320373 1266.8917 + 125 -154.2063154137 0.160E-03 0.2927991338 0.0102408560 1271.1583 + 128 -154.2063146540 0.156E-03 0.2928157615 0.0102402440 1274.2443 + 131 -154.2063374023 0.162E-03 0.2929263005 0.0102449569 1281.8237 + 134 -154.2063785506 0.161E-03 0.2931391667 0.0102531554 1310.9410 + 146 -154.2063661951 0.157E-03 0.2929742859 0.0102535645 1314.7375 + 147 -154.2063616580 0.156E-03 0.2929722850 0.0102520063 1316.8299 + 149 -154.2063783433 0.154E-03 0.2930719451 0.0102548303 1323.0021 + 151 -154.2063784343 0.154E-03 0.2930334847 0.0102559842 1328.1312 + 154 -154.2063815075 0.151E-03 0.2930449376 0.0102566216 1347.1912 + 155 -154.2063849815 0.150E-03 0.2930511665 0.0102577964 1370.9062 + 157 -154.2063911862 0.148E-03 0.2930642779 0.0102593982 1374.0881 + 160 -154.2063696085 0.146E-03 0.2929242720 0.0102559249 1383.7363 + 167 -154.2063421578 0.147E-03 0.2926894895 0.0102532221 1386.4974 + 172 -154.2063793338 0.145E-03 0.2929496513 0.0102583863 1392.9211 + 173 -154.2063858719 0.144E-03 0.2929778076 0.0102598423 1407.9765 + 175 -154.2063893450 0.144E-03 0.2929894329 0.0102607331 1426.7262 + 181 -154.2064047578 0.140E-03 0.2930928375 0.0102631014 1436.6312 + 186 -154.2064504526 0.137E-03 0.2933156103 0.0102726535 1442.8931 + 194 -154.2064525389 0.132E-03 0.2932930816 0.0102739541 1466.9453 + 201 -154.2064722634 0.128E-03 0.2934025160 0.0102775470 1477.2726 + 203 -154.2064974928 0.127E-03 0.2935320952 0.0102826453 1479.6053 + 215 -154.2064244636 0.124E-03 0.2931727212 0.0102678489 1492.1334 + 221 -154.2064168827 0.122E-03 0.2930996673 0.0102672157 1533.3479 + 245 -154.2064042552 0.111E-03 0.2929877259 0.0102660802 1536.2967 + 248 -154.2063874105 0.109E-03 0.2928612250 0.0102637809 1537.3923 + 250 -154.2063945988 0.108E-03 0.2929163594 0.0102646500 1553.9860 + 251 -154.2063848069 0.108E-03 0.2928515371 0.0102631258 1555.2432 + 258 -154.2063796858 0.108E-03 0.2928409081 0.0102616596 1592.3704 + 276 -154.2063505278 0.105E-03 0.2926918636 0.0102557340 1599.8212 + 277 -154.2063454804 0.104E-03 0.2926615742 0.0102548407 1616.1534 + 292 -154.2063639828 0.101E-03 0.2927783460 0.0102578978 1619.9819 + 299 -154.2063314497 0.987E-04 0.2926120416 0.0102514851 1625.6028 + 310 -154.2063450406 0.986E-04 0.2926803702 0.0102541085 1640.1638 + 328 -154.2062875463 0.940E-04 0.2923821540 0.0102428404 1645.7041 + 331 -154.2062940329 0.935E-04 0.2924133914 0.0102442191 1656.4191 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5412.018822 s ] [ CPU TIME: 366401.920494 s ] <<<<< .. + +* Number of generators 4653649 + +.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5412.029043 s ] [ CPU TIME: 366401.930637 s ] <<<<< .. + +* Number of selectors 4653649 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4923831 +* Number of fragmented tasks 6899 +* Number of threads for PT2 72 +* Memory (Gb) 10.41473511692137 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0559030717 0.208E-03 0.2995029067 0.0107990882 489.1357 + 5 -154.0550300023 0.574E-03 0.2949556990 0.0106186303 503.3086 + 6 -154.0547348590 0.694E-03 0.2932869575 0.0105677892 549.9398 + 7 -154.0549662090 0.654E-03 0.2944360044 0.0106167829 595.9366 + 8 -154.0548221913 0.583E-03 0.2935702290 0.0105942855 614.8221 + 9 -154.0550682598 0.559E-03 0.2959669531 0.0106080005 729.9663 + 12 -154.0551286300 0.450E-03 0.2962729171 0.0106230060 745.7746 + 14 -154.0551021160 0.382E-03 0.2966952686 0.0105980133 783.9646 + 15 -154.0552065577 0.353E-03 0.2973865366 0.0106132891 800.8610 + 19 -154.0550386497 0.360E-03 0.2966402696 0.0105748136 843.2886 + 20 -154.0548914779 0.327E-03 0.2957333252 0.0105498941 887.8714 + 27 -154.0544428727 0.347E-03 0.2925851529 0.0104891126 981.4668 + 30 -154.0546274222 0.354E-03 0.2937989404 0.0105166975 1018.4394 + 33 -154.0546921722 0.334E-03 0.2941552479 0.0105290660 1039.5819 + 34 -154.0547593769 0.325E-03 0.2944990700 0.0105424834 1060.9326 + 40 -154.0547932111 0.290E-03 0.2946714628 0.0105491366 1155.8363 + 45 -154.0548029281 0.256E-03 0.2946816783 0.0105520053 1158.0895 + 47 -154.0548105620 0.250E-03 0.2946431173 0.0105573470 1189.4116 + 50 -154.0547772089 0.233E-03 0.2945321510 0.0105487811 1200.8626 + 53 -154.0548217485 0.226E-03 0.2948375778 0.0105551459 1215.0268 + 58 -154.0549489129 0.227E-03 0.2956302912 0.0105768241 1268.7154 + 60 -154.0549545791 0.219E-03 0.2958096337 0.0105728959 1295.3627 + 85 -154.0550324833 0.198E-03 0.2959130489 0.0105977507 1299.0511 + 86 -154.0550247005 0.196E-03 0.2959040951 0.0105950181 1308.4496 + 87 -154.0550462635 0.194E-03 0.2959984276 0.0105996075 1319.1337 + 91 -154.0550103079 0.193E-03 0.2958205540 0.0105927458 1321.6199 + 92 -154.0550224816 0.192E-03 0.2958570622 0.0105960120 1326.9267 + 93 -154.0550522666 0.191E-03 0.2960329653 0.0106008105 1330.8631 + 95 -154.0550850501 0.188E-03 0.2962219949 0.0106065761 1351.9815 + 100 -154.0551246155 0.183E-03 0.2964238856 0.0106140496 1364.9684 + 104 -154.0551821667 0.179E-03 0.2967874853 0.0106232180 1386.0070 + 111 -154.0551952096 0.170E-03 0.2968281894 0.0106260450 1395.0207 + 114 -154.0551965939 0.169E-03 0.2968412402 0.0106259646 1396.4806 + 115 -154.0551685329 0.169E-03 0.2966844354 0.0106208232 1411.2497 + 116 -154.0551752748 0.168E-03 0.2967669469 0.0106206207 1416.2597 + 120 -154.0552224564 0.169E-03 0.2969645781 0.0106306876 1437.4021 + 124 -154.0552233776 0.171E-03 0.2969015129 0.0106330390 1442.1536 + 126 -154.0552476978 0.168E-03 0.2970328905 0.0106380535 1468.9819 + 128 -154.0552904251 0.169E-03 0.2972513631 0.0106464190 1474.9529 + 131 -154.0552761426 0.166E-03 0.2972001069 0.0106433812 1487.5863 + 137 -154.0552625737 0.164E-03 0.2971557867 0.0106399022 1506.5685 + 140 -154.0552416961 0.161E-03 0.2970566342 0.0106354824 1516.5358 + 143 -154.0552250708 0.159E-03 0.2969468076 0.0106330132 1523.0167 + 145 -154.0552557200 0.158E-03 0.2971042281 0.0106389732 1531.4498 + 153 -154.0553394301 0.158E-03 0.2975035730 0.0106566676 1571.5182 + 154 -154.0553665070 0.160E-03 0.2976365449 0.0106620785 1581.7446 + 156 -154.0553955790 0.159E-03 0.2978549136 0.0106658469 1583.3628 + 160 -154.0553672142 0.158E-03 0.2976890103 0.0106608546 1584.7910 + 163 -154.0554125913 0.158E-03 0.2979011862 0.0106707348 1595.4716 + 168 -154.0553595358 0.154E-03 0.2976208761 0.0106606998 1612.1778 + 171 -154.0553745890 0.151E-03 0.2976944458 0.0106637119 1627.1000 + 172 -154.0553619332 0.151E-03 0.2976360148 0.0106609151 1631.5926 + 175 -154.0553291415 0.150E-03 0.2974468092 0.0106549221 1634.3248 + 176 -154.0553181309 0.149E-03 0.2973975571 0.0106525309 1635.6819 + 180 -154.0553273807 0.148E-03 0.2974181092 0.0106550405 1636.9838 + 182 -154.0553189429 0.148E-03 0.2973793785 0.0106531695 1667.1876 + 189 -154.0553517611 0.143E-03 0.2975712151 0.0106589133 1685.2580 + 190 -154.0553596753 0.142E-03 0.2975989973 0.0106609431 1712.2297 + 201 -154.0553657772 0.141E-03 0.2976458551 0.0106617950 1718.0584 + 207 -154.0553515082 0.137E-03 0.2975586380 0.0106590897 1723.2399 + 208 -154.0553519670 0.137E-03 0.2975664782 0.0106589623 1724.4075 + 216 -154.0553714240 0.133E-03 0.2976560154 0.0106632027 1736.9371 + 221 -154.0554066284 0.132E-03 0.2978330033 0.0106702888 1752.7754 + 224 -154.0553930472 0.131E-03 0.2977720220 0.0106673897 1774.2346 + 231 -154.0554095783 0.128E-03 0.2978807994 0.0106699233 1787.7859 + 248 -154.0554307862 0.124E-03 0.2979631908 0.0106753686 1798.0382 + 255 -154.0554183378 0.124E-03 0.2978785288 0.0106733154 1803.4217 + 258 -154.0554287683 0.123E-03 0.2979473598 0.0106749233 1813.4673 + 259 -154.0554219993 0.123E-03 0.2979211618 0.0106733540 1828.1973 + 264 -154.0554072461 0.121E-03 0.2978239532 0.0106709786 1852.5498 + 266 -154.0554059110 0.120E-03 0.2978146846 0.0106706878 1862.6880 + 280 -154.0554186170 0.116E-03 0.2978930041 0.0106726565 1869.0495 + 287 -154.0554145249 0.114E-03 0.2978587465 0.0106724379 1879.1235 + 290 -154.0554098136 0.113E-03 0.2978301150 0.0106716419 1912.7557 + 307 -154.0553887541 0.109E-03 0.2976998835 0.0106679394 1928.9596 + 308 -154.0553946075 0.109E-03 0.2977163725 0.0106694916 1944.3961 + 329 -154.0554072680 0.106E-03 0.2977085608 0.0106740861 1947.7366 + 335 -154.0554109978 0.104E-03 0.2977144500 0.0106752092 1967.6924 + 351 -154.0553853818 0.100E-03 0.2975829885 0.0106700551 1977.2761 +========== ================= =========== =============== =============== ================= + n_d = 6731308 + Using pt2-matching weight in selection + # PT2 weight 0.9234834 1.082856 + # Total weight 0.9234834 1.161950 + +.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7411.688712 s ] [ CPU TIME: 505357.623255 s ] <<<<< .. + +* Number of generators 4703675 + +.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7411.699013 s ] [ CPU TIME: 505357.633477 s ] <<<<< .. + +* Number of selectors 4703675 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228472 +* Correlation ratio 0.9054374024892077 + +Summary at N_det = 4759754 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15284205 -154.00043238 +# Excit. (au) 0.00000000 0.15240967 +# Excit. (eV) 0.00000000 4.14727989 +# PT2 -0.05345232 0.00009072 -0.05495069 0.00009839 +# rPT2 -0.05291028 0.00008980 -0.05437056 0.00009736 +# +# E+PT2 -154.20629437 0.00009072 -154.05538308 0.00009839 +# E+rPT2 -154.20575233 0.00008980 -154.05480294 0.00009736 +# Excit. (au) 0.00000000 0.00012830 0.15091129 0.00013383 +# Excit. (eV) 0.00000000 0.00349112 4.10650697 0.00364181 +# ============ ============================= ============================= + + N_det = 4759754 + N_states = 2 + N_sop = 205734 + + * State 1 + < S^2 > = 3.749674388778092E-012 + E = -154.152842047921 + Variance = 0.292407588735805 + PT norm = 0.101214608604553 + PT2 = -5.345231769678858E-002 + rPT2 = -5.291028374498827E-002 + E+PT2 = -154.206294365618 +/- 9.071927143806503E-005 + E+rPT2 = -154.205752331666 +/- 8.979933143694186E-005 + + * State 2 + < S^2 > = 3.922950101777742E-010 + E = -154.000432381495 + Variance = 0.297556411708100 + PT norm = 0.103295854726164 + PT2 = -5.495069428915375E-002 + rPT2 = -5.437055860182530E-002 + E+PT2 = -154.055383075784 +/- 9.839499779362040E-005 + E+rPT2 = -154.054802940097 +/- 9.735620382726371E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.152409666425854 4.14727988508335 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150911289833488 4.10650696531045 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150949391569014 4.10754376674856 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.144130492783 + Vee = 148.918980917231 + Vecp = 0.000000000000000E+000 + T = 154.233735891016 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.531558643520 + Vee = 148.421452483032 + Vecp = 0.000000000000000E+000 + T = 154.271102142378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0570 -154.21843506 + -0.0639 -154.21034214 + -0.0708 -154.21200061 + -0.0813 -154.21144746 + -0.0972 -154.21213421 + -0.1248 -154.21163296 + -0.1650 -154.21145574 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0589 -154.05816719 0.16026788 4.36111274 + -0.0644 -154.06268876 0.14765338 4.01785472 + -0.0708 -154.06255633 0.14944429 4.06658775 + -0.0804 -154.06199906 0.14944839 4.06669951 + -0.0962 -154.06294865 0.14918557 4.05954759 + -0.1312 -154.06303083 0.14860212 4.04367131 + -0.1999 -154.06162302 0.14983272 4.07715754 + =========== =================== =================== =================== + +* Number of unique beta determinants 879382 +* Number of unique alpha determinants 879382 + +.. >>>>> [ RES MEM : 8.030396 GB ] [ VIRT MEM : 15.785454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7934.275566 s ] [ CPU TIME: 541494.749994 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 11457399 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.79279638454318 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1524487822 0.000163 0.134E-02 -153.9999728128 0.000213 0.147E-02 + 2 -154.1580740035 0.000011 0.157E-03 -154.0061256757 0.000014 0.184E-03 + 3 -154.1582344343 0.000002 0.204E-04 -154.0063133537 0.000003 0.283E-04 + 4 -154.1582622143 0.000000 0.137E-05 -154.0063471685 0.000001 0.285E-05 + 5 -154.1582657931 0.000000 0.309E-06 -154.0063529775 0.000000 0.105E-05 + 6 -154.1582664733 0.000000 0.510E-07 -154.0063548933 0.000000 0.263E-06 + 7 -154.1582666025 0.000000 0.879E-08 -154.0063554953 0.000000 0.576E-07 + 8 -154.1582666255 0.000000 0.189E-08 -154.0063556481 0.000000 0.154E-07 + 9 -154.1582666300 0.000000 0.432E-09 -154.0063556901 0.000000 0.448E-08 + 10 -154.1582666311 0.000000 0.865E-10 -154.0063557016 0.000000 0.109E-08 + 11 -154.1582666313 0.000000 0.171E-10 -154.0063557046 0.000000 0.273E-09 + 12 -154.1582666314 0.000000 0.395E-11 -154.0063557053 0.000000 0.630E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.056953 GB ] [ VIRT MEM : 29.804077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14135.748892 s ] [ CPU TIME: 968506.318651 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.935322 GB ] [ VIRT MEM : 16.657089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14136.980978 s ] [ CPU TIME: 968513.244282 s ] <<<<< .. + +* Energy of state 1 -154.1582666313965 +* S^2 of state 1 0.4353370518665513E-11 +* Energy of state 2 -154.0063557052879 +* S^2 of state 2 0.6049378093083162E-10 +* Saved determinants 11457399 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228410 + +.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14320.914761 s ] [ CPU TIME: 970541.000383 s ] <<<<< .. + +* Number of generators 11326244 + +.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14320.940488 s ] [ CPU TIME: 970542.848656 s ] <<<<< .. + +* Number of selectors 11326244 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1582666313965 +* PT2 Energy denominator -154.0063557052879 + +.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14331.055135 s ] [ CPU TIME: 970912.394968 s ] <<<<< .. + +* Number of generators 11153505 + +.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14331.079300 s ] [ CPU TIME: 970912.419022 s ] <<<<< .. + +* Number of selectors 11153505 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11378749 +* Number of fragmented tasks 5538 +* Number of threads for PT2 72 +* Memory (Gb) 12.14747614916414 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2058781805 0.113E-02 0.2652729245 0.0089565228 632.1536 + 4 -154.2064915013 0.108E-02 0.2684215967 0.0090745161 811.4261 + 5 -154.2061674905 0.877E-03 0.2667500078 0.0090110048 901.7006 + 6 -154.2064827904 0.822E-03 0.2688782114 0.0090600884 961.3200 + 7 -154.2066211994 0.679E-03 0.2699579458 0.0090750686 1031.8449 + 8 -154.2066275233 0.569E-03 0.2694785058 0.0090930249 1128.0509 + 9 -154.2064588394 0.548E-03 0.2681777822 0.0090712125 1223.7337 + 11 -154.2064675091 0.415E-03 0.2680959123 0.0090757437 1232.5571 + 14 -154.2071313209 0.653E-03 0.2716726037 0.0092039741 1340.5322 + 19 -154.2070547051 0.549E-03 0.2713836546 0.0091859732 1436.3493 + 20 -154.2069109408 0.541E-03 0.2706092569 0.0091585250 1479.1385 + 21 -154.2068125721 0.512E-03 0.2699408949 0.0091438179 1482.3950 + 22 -154.2067108109 0.499E-03 0.2692220136 0.0091304842 1508.5514 + 23 -154.2066172065 0.486E-03 0.2688323059 0.0091091228 1521.1014 + 25 -154.2066716072 0.444E-03 0.2691965499 0.0091167871 1577.6676 + 27 -154.2066120451 0.401E-03 0.2688342094 0.0091067842 1622.2235 + 29 -154.2065580957 0.370E-03 0.2684548006 0.0091002295 1757.0996 + 31 -154.2064516700 0.344E-03 0.2678124650 0.0090829970 1759.3972 + 32 -154.2064339717 0.319E-03 0.2676298712 0.0090831299 1791.9156 + 33 -154.2065777083 0.341E-03 0.2683817331 0.0091114921 1794.7381 + 34 -154.2066506503 0.339E-03 0.2687649249 0.0091261180 1826.7166 + 35 -154.2066279605 0.320E-03 0.2685150193 0.0091260262 1834.3604 + 36 -154.2066603775 0.312E-03 0.2688031166 0.0091287459 1864.5374 + 37 -154.2067680777 0.322E-03 0.2694695119 0.0091477645 1865.6719 + 39 -154.2067998313 0.310E-03 0.2696583109 0.0091529634 1907.5851 + 41 -154.2068500121 0.320E-03 0.2700754545 0.0091587355 1923.3266 + 42 -154.2068683550 0.303E-03 0.2701507784 0.0091620933 1984.7480 + 49 -154.2070577503 0.294E-03 0.2710873491 0.0091998860 1997.3801 + 50 -154.2071171412 0.299E-03 0.2714142057 0.0092110310 2003.2387 + 52 -154.2070851268 0.289E-03 0.2712692584 0.0092040120 2016.0508 + 54 -154.2070297726 0.281E-03 0.2709021783 0.0091958446 2034.1255 + 55 -154.2069895227 0.279E-03 0.2707010625 0.0091877912 2066.1773 + 59 -154.2069735089 0.254E-03 0.2708194728 0.0091789686 2079.0421 + 62 -154.2069960966 0.240E-03 0.2709823194 0.0091822194 2093.1946 + 63 -154.2070164145 0.237E-03 0.2710643025 0.0091870596 2109.2017 + 67 -154.2070045981 0.236E-03 0.2709372727 0.0091871027 2117.2253 + 68 -154.2070083207 0.232E-03 0.2709394136 0.0091882963 2123.7520 + 70 -154.2070417911 0.225E-03 0.2711676892 0.0091930580 2148.8556 + 73 -154.2070717754 0.217E-03 0.2714352137 0.0091955800 2150.7293 + 74 -154.2070324258 0.218E-03 0.2712100747 0.0091884504 2157.6119 + 75 -154.2070898043 0.214E-03 0.2715100205 0.0091995853 2189.4118 + 77 -154.2070845768 0.212E-03 0.2714869673 0.0091982642 2230.9635 + 78 -154.2070708093 0.205E-03 0.2714345305 0.0091948362 2239.1872 + 83 -154.2069950407 0.197E-03 0.2710358850 0.0091806016 2258.2122 + 84 -154.2069983188 0.195E-03 0.2710752051 0.0091805214 2278.2059 + 89 -154.2070055831 0.206E-03 0.2711690261 0.0091805492 2284.0775 + 90 -154.2070044478 0.204E-03 0.2711194743 0.0091816443 2303.0177 + 91 -154.2069976909 0.202E-03 0.2710380768 0.0091815660 2324.6863 + 92 -154.2070238043 0.201E-03 0.2711768321 0.0091864732 2343.1531 + 93 -154.2069878026 0.199E-03 0.2709470226 0.0091806212 2357.7943 + 96 -154.2069817744 0.193E-03 0.2708891302 0.0091801799 2360.4069 + 102 -154.2069851551 0.184E-03 0.2709238491 0.0091803236 2369.1659 + 104 -154.2070161637 0.182E-03 0.2710694593 0.0091869741 2409.7516 + 105 -154.2070028235 0.180E-03 0.2710153921 0.0091838926 2417.4220 + 107 -154.2070073044 0.180E-03 0.2710495827 0.0091844641 2438.6277 + 111 -154.2069911784 0.175E-03 0.2708767190 0.0091838506 2445.4920 + 118 -154.2069578810 0.173E-03 0.2706579115 0.0091786104 2465.1821 + 121 -154.2069186423 0.171E-03 0.2704322531 0.0091719422 2477.5323 + 122 -154.2069330359 0.170E-03 0.2705095580 0.0091746814 2497.7154 + 125 -154.2069534164 0.162E-03 0.2706048396 0.0091788115 2533.6697 + 126 -154.2069549686 0.161E-03 0.2706245014 0.0091787270 2552.9169 + 131 -154.2069040306 0.160E-03 0.2703305021 0.0091694438 2558.3179 + 134 -154.2069416271 0.160E-03 0.2705481661 0.0091760159 2579.6442 + 137 -154.2069344007 0.157E-03 0.2704999427 0.0091748504 2604.7654 + 138 -154.2069458847 0.156E-03 0.2705901021 0.0091761383 2622.9138 + 141 -154.2069251975 0.155E-03 0.2703756270 0.0091751425 2630.6284 + 143 -154.2069263890 0.153E-03 0.2703519655 0.0091765236 2657.5733 + 147 -154.2069330187 0.150E-03 0.2704440119 0.0091761546 2665.7942 + 149 -154.2069463655 0.148E-03 0.2705016104 0.0091792788 2716.5939 + 157 -154.2069219901 0.139E-03 0.2703507409 0.0091751616 2747.3714 + 158 -154.2069084259 0.139E-03 0.2702748588 0.0091727054 2753.8532 + 162 -154.2068800919 0.136E-03 0.2701226464 0.0091672950 2776.1249 + 170 -154.2069110960 0.134E-03 0.2703259242 0.0091721338 2814.0347 + 174 -154.2069024990 0.132E-03 0.2702149467 0.0091725137 2848.8476 + 179 -154.2069443715 0.130E-03 0.2704755167 0.0091793256 2857.5350 + 181 -154.2069480748 0.129E-03 0.2704675812 0.0091811388 2859.6510 + 182 -154.2069405816 0.129E-03 0.2704095431 0.0091802661 2879.6996 + 189 -154.2069769296 0.130E-03 0.2706119792 0.0091872869 2907.9598 + 193 -154.2069761924 0.128E-03 0.2706021066 0.0091875425 2926.7840 + 194 -154.2069575424 0.128E-03 0.2704944870 0.0091841553 2934.7813 + 197 -154.2069379988 0.127E-03 0.2703967255 0.0091802576 2942.8051 + 207 -154.2069803059 0.121E-03 0.2705250707 0.0091915185 2986.6722 + 213 -154.2069804249 0.119E-03 0.2705000148 0.0091922967 2989.8019 + 217 -154.2069862214 0.116E-03 0.2705612667 0.0091925155 3030.4312 + 227 -154.2070136082 0.115E-03 0.2707643905 0.0091963476 3046.5461 + 230 -154.2070177915 0.115E-03 0.2707817917 0.0091972719 3061.8881 + 235 -154.2070129567 0.115E-03 0.2707690287 0.0091960107 3079.8081 + 244 -154.2069748028 0.111E-03 0.2705891559 0.0091877147 3107.3860 + 247 -154.2069588243 0.110E-03 0.2704976963 0.0091848291 3126.3143 + 251 -154.2069531279 0.110E-03 0.2704703528 0.0091837242 3137.8888 + 258 -154.2069771733 0.108E-03 0.2705871455 0.0091888919 3146.7948 + 259 -154.2069836157 0.108E-03 0.2706121821 0.0091903502 3149.3456 + 266 -154.2069656338 0.111E-03 0.2705381507 0.0091865347 3171.7435 + 270 -154.2069608021 0.109E-03 0.2705289589 0.0091850727 3173.4158 + 271 -154.2069685771 0.109E-03 0.2705681688 0.0091866029 3204.9345 + 281 -154.2069600392 0.107E-03 0.2705135200 0.0091852287 3219.0552 + 288 -154.2069587063 0.106E-03 0.2705149067 0.0091847281 3227.3054 + 289 -154.2069662338 0.106E-03 0.2705505116 0.0091862872 3233.8506 + 296 -154.2069574052 0.104E-03 0.2705259095 0.0091840537 3242.4615 + 302 -154.2069649489 0.103E-03 0.2705957002 0.0091845497 3245.1983 + 303 -154.2069589268 0.103E-03 0.2705595847 0.0091835456 3249.6096 + 306 -154.2069570939 0.102E-03 0.2705454439 0.0091833634 3259.9148 + 307 -154.2069608677 0.102E-03 0.2705636990 0.0091841704 3271.9894 + 308 -154.2069595687 0.101E-03 0.2705607273 0.0091838254 3293.3818 + 313 -154.2069583497 0.101E-03 0.2705663603 0.0091833304 3311.2972 + 318 -154.2069524645 0.100E-03 0.2705292881 0.0091823475 3324.7668 + 322 -154.2069616507 0.986E-04 0.2705875718 0.0091839168 3341.6228 + 325 -154.2069738312 0.980E-04 0.2706594727 0.0091859757 3343.0531 + 329 -154.2069675710 0.970E-04 0.2706241551 0.0091848318 3348.6357 + 330 -154.2069730049 0.968E-04 0.2706569802 0.0091857322 3382.9090 + 350 -154.2070051328 0.921E-04 0.2708302731 0.0091918585 3401.5855 + 371 -154.2069721361 0.883E-04 0.2706808172 0.0091849038 3418.2231 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17794.561929 s ] [ CPU TIME: 1209613.316386 s ] <<<<< .. + +* Number of generators 11193900 + +.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17794.585356 s ] [ CPU TIME: 1209613.339700 s ] <<<<< .. + +* Number of selectors 11193900 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11465728 +* Number of fragmented tasks 7031 +* Number of threads for PT2 72 +* Memory (Gb) 12.14947305992246 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0540103761 0.133E-02 0.2621476772 0.0091034068 729.2541 + 4 -154.0554087508 0.181E-02 0.2683383507 0.0094153555 805.5899 + 5 -154.0552148192 0.134E-02 0.2676507635 0.0093675433 886.1749 + 6 -154.0554418822 0.111E-02 0.2693002265 0.0093962167 1047.0160 + 7 -154.0559807549 0.111E-02 0.2727179893 0.0094850336 1092.5229 + 8 -154.0558292339 0.984E-03 0.2717952358 0.0094595763 1198.6110 + 9 -154.0554395712 0.909E-03 0.2698155252 0.0093872216 1272.0024 + 12 -154.0554364305 0.759E-03 0.2695919077 0.0093975271 1356.3565 + 14 -154.0557271655 0.751E-03 0.2711288107 0.0094518176 1475.1949 + 18 -154.0557823424 0.636E-03 0.2719878321 0.0094446360 1568.3168 + 19 -154.0557594020 0.608E-03 0.2720560956 0.0094340733 1619.5380 + 20 -154.0557997070 0.578E-03 0.2720937975 0.0094473595 1699.2709 + 23 -154.0559605615 0.532E-03 0.2735185396 0.0094617709 1747.3930 + 24 -154.0559785264 0.510E-03 0.2737394337 0.0094615950 1758.7568 + 25 -154.0559482567 0.491E-03 0.2734314439 0.0094605452 1783.9998 + 27 -154.0558515191 0.464E-03 0.2727671591 0.0094464890 1863.7217 + 28 -154.0558136035 0.455E-03 0.2725142354 0.0094400774 1909.0530 + 29 -154.0557994137 0.437E-03 0.2724316395 0.0094370563 1963.2969 + 30 -154.0558370366 0.423E-03 0.2727889525 0.0094395895 2023.4909 + 32 -154.0559752029 0.402E-03 0.2735445662 0.0094651310 2059.2003 + 34 -154.0558264302 0.397E-03 0.2726423746 0.0094382589 2146.9018 + 36 -154.0559081787 0.368E-03 0.2729901577 0.0094568681 2154.5681 + 39 -154.0559539474 0.333E-03 0.2732248120 0.0094650304 2210.6189 + 42 -154.0558351493 0.320E-03 0.2724832247 0.0094464581 2253.6833 + 43 -154.0558770535 0.315E-03 0.2727156820 0.0094542175 2289.1347 + 45 -154.0558318032 0.295E-03 0.2725292807 0.0094438275 2292.6746 + 46 -154.0558194733 0.289E-03 0.2724305840 0.0094421194 2293.7169 + 47 -154.0558121815 0.283E-03 0.2724132195 0.0094400104 2384.5579 + 49 -154.0557541573 0.271E-03 0.2720740296 0.0094297618 2419.9629 + 56 -154.0556140390 0.263E-03 0.2712880734 0.0094043266 2428.8915 + 58 -154.0556665139 0.254E-03 0.2716845306 0.0094104702 2440.8684 + 61 -154.0556813582 0.246E-03 0.2717838030 0.0094130652 2472.3490 + 63 -154.0556706537 0.244E-03 0.2717723601 0.0094095775 2497.1179 + 69 -154.0556633263 0.231E-03 0.2716970423 0.0094091964 2520.7396 + 71 -154.0557163879 0.228E-03 0.2719725413 0.0094191614 2564.2347 + 74 -154.0557519041 0.225E-03 0.2722564901 0.0094225745 2579.9936 + 77 -154.0557573863 0.220E-03 0.2723856558 0.0094204430 2592.8785 + 78 -154.0558162954 0.225E-03 0.2727314464 0.0094307146 2612.4559 + 80 -154.0558116748 0.226E-03 0.2727260568 0.0094293668 2634.9550 + 84 -154.0558486694 0.226E-03 0.2730512197 0.0094326672 2647.1843 + 85 -154.0558949584 0.228E-03 0.2733020122 0.0094411665 2684.5078 + 87 -154.0559597603 0.228E-03 0.2736273293 0.0094542999 2704.6302 + 89 -154.0560267089 0.226E-03 0.2739499244 0.0094681903 2750.4910 + 93 -154.0560082939 0.220E-03 0.2738594814 0.0094645729 2754.5996 + 94 -154.0560164857 0.218E-03 0.2739187923 0.0094657453 2769.8824 + 98 -154.0560545472 0.210E-03 0.2741586379 0.0094722790 2771.9904 + 100 -154.0560179663 0.208E-03 0.2739445554 0.0094656608 2777.7476 + 101 -154.0560670842 0.211E-03 0.2741927916 0.0094754189 2786.6027 + 103 -154.0560703758 0.207E-03 0.2742105961 0.0094763282 2788.5141 + 104 -154.0560419597 0.207E-03 0.2740815491 0.0094702821 2807.5203 + 105 -154.0560232232 0.206E-03 0.2739937387 0.0094662649 2822.9770 + 109 -154.0560427955 0.201E-03 0.2741419541 0.0094688211 2845.3165 + 110 -154.0560437346 0.200E-03 0.2741466840 0.0094689122 2879.1035 + 111 -154.0560563767 0.198E-03 0.2741831108 0.0094721763 2880.9170 + 114 -154.0560940421 0.196E-03 0.2743981543 0.0094788313 2890.8209 + 115 -154.0561024688 0.194E-03 0.2744465911 0.0094803441 2912.1843 + 118 -154.0560768674 0.190E-03 0.2742145078 0.0094783323 2923.6793 + 122 -154.0560796311 0.184E-03 0.2742209887 0.0094792558 2931.7796 + 124 -154.0560808047 0.182E-03 0.2742471924 0.0094786537 2985.5576 + 126 -154.0560657619 0.177E-03 0.2741588759 0.0094758061 2994.5183 + 127 -154.0560853928 0.176E-03 0.2742678549 0.0094793338 2999.1409 + 129 -154.0560684872 0.175E-03 0.2741754956 0.0094760679 3007.8341 + 131 -154.0560456645 0.173E-03 0.2740571486 0.0094717110 3086.8689 + 142 -154.0561547066 0.166E-03 0.2745733474 0.0094951720 3092.6041 + 143 -154.0561529078 0.165E-03 0.2745350294 0.0094957520 3154.4158 + 151 -154.0561302088 0.159E-03 0.2743766795 0.0094924786 3160.2574 + 152 -154.0561180809 0.159E-03 0.2743131294 0.0094901557 3177.7118 + 154 -154.0561524438 0.160E-03 0.2745030074 0.0094964278 3206.9233 + 155 -154.0561489632 0.159E-03 0.2744692002 0.0094960936 3234.1969 + 159 -154.0561882625 0.157E-03 0.2746978545 0.0095029701 3254.5750 + 163 -154.0562255872 0.156E-03 0.2748676694 0.0095112317 3262.0389 + 165 -154.0562434144 0.157E-03 0.2749905402 0.0095134966 3296.2540 + 169 -154.0562360146 0.155E-03 0.2749692930 0.0095115879 3299.5872 + 171 -154.0562342468 0.154E-03 0.2749563199 0.0095112634 3345.1291 + 176 -154.0562007050 0.150E-03 0.2747386918 0.0095061174 3370.9967 + 181 -154.0561617922 0.146E-03 0.2745625102 0.0094976220 3377.0279 + 182 -154.0561559935 0.146E-03 0.2745266695 0.0094965714 3389.6013 + 185 -154.0561663981 0.143E-03 0.2745319616 0.0095000252 3391.9935 + 187 -154.0561615340 0.142E-03 0.2745246346 0.0094985676 3412.6020 + 190 -154.0561661509 0.140E-03 0.2745284508 0.0095000620 3419.9211 + 191 -154.0561588530 0.139E-03 0.2744879846 0.0094988357 3458.2603 + 193 -154.0561552986 0.138E-03 0.2744791133 0.0094977945 3460.9258 + 194 -154.0561506528 0.137E-03 0.2744601461 0.0094968025 3464.9589 + 198 -154.0561885268 0.138E-03 0.2746559408 0.0095041777 3472.7984 + 201 -154.0561721943 0.136E-03 0.2745392980 0.0095019443 3502.9235 + 210 -154.0561975770 0.134E-03 0.2746787567 0.0095066723 3515.5603 + 214 -154.0561944112 0.134E-03 0.2746621708 0.0095059856 3524.0493 + 215 -154.0561822984 0.134E-03 0.2745924116 0.0095038304 3541.6665 + 216 -154.0561801093 0.134E-03 0.2745855324 0.0095032816 3545.9732 + 217 -154.0561813275 0.133E-03 0.2745791472 0.0095038743 3560.3115 + 218 -154.0561750584 0.133E-03 0.2745579753 0.0095023101 3579.6017 + 224 -154.0562037613 0.136E-03 0.2746997236 0.0095080306 3605.2766 + 229 -154.0562208032 0.134E-03 0.2747784180 0.0095117092 3626.7457 + 231 -154.0562229027 0.133E-03 0.2747836295 0.0095123864 3637.4979 + 232 -154.0562334113 0.133E-03 0.2748447987 0.0095142735 3643.3505 + 235 -154.0562253419 0.132E-03 0.2748111907 0.0095124212 3663.1670 + 237 -154.0562288114 0.132E-03 0.2748434886 0.0095126570 3673.2511 + 247 -154.0562468092 0.135E-03 0.2749549639 0.0095155584 3694.2166 + 250 -154.0562367666 0.134E-03 0.2748554722 0.0095149925 3709.6248 + 251 -154.0562607801 0.134E-03 0.2749905608 0.0095194501 3715.9128 + 252 -154.0562792514 0.134E-03 0.2750760376 0.0095233819 3720.4333 + 254 -154.0562757291 0.133E-03 0.2750415575 0.0095232849 3759.3335 + 264 -154.0562880443 0.132E-03 0.2751047987 0.0095256107 3766.6633 + 266 -154.0563144486 0.132E-03 0.2752701441 0.0095299852 3774.5632 + 269 -154.0563218127 0.131E-03 0.2753133546 0.0095314121 3778.1213 + 271 -154.0563289870 0.130E-03 0.2753569288 0.0095325375 3848.9290 + 279 -154.0563251787 0.127E-03 0.2753652225 0.0095310307 3851.1647 + 284 -154.0563563749 0.127E-03 0.2755305273 0.0095370345 3862.1209 + 293 -154.0563182151 0.124E-03 0.2753184002 0.0095299443 3876.6336 + 297 -154.0563089372 0.123E-03 0.2752476941 0.0095287973 3913.6660 + 302 -154.0563122813 0.122E-03 0.2752818125 0.0095290174 3919.7069 + 305 -154.0563105364 0.121E-03 0.2752848592 0.0095283660 3922.7202 + 307 -154.0563175477 0.120E-03 0.2753170385 0.0095298761 3959.3953 + 314 -154.0563303389 0.119E-03 0.2753906752 0.0095320769 3971.5005 + 319 -154.0563297324 0.117E-03 0.2753891821 0.0095318843 3972.6532 + 324 -154.0563357699 0.115E-03 0.2754370013 0.0095324964 3980.7655 + 325 -154.0563388900 0.115E-03 0.2754480869 0.0095332790 3996.4429 + 331 -154.0563327340 0.113E-03 0.2754256224 0.0095318215 4007.5967 + 335 -154.0563220797 0.113E-03 0.2753553282 0.0095301488 4025.8162 + 338 -154.0563117267 0.113E-03 0.2753072236 0.0095279143 4042.9109 + 346 -154.0563318795 0.112E-03 0.2754325414 0.0095312231 4048.6781 + 347 -154.0563258508 0.112E-03 0.2753987422 0.0095300779 4061.6519 + 359 -154.0562952948 0.108E-03 0.2752550417 0.0095235054 4064.0149 + 360 -154.0562982385 0.108E-03 0.2752746265 0.0095239560 4093.1474 + 362 -154.0562856687 0.108E-03 0.2752156449 0.0095213193 4109.4123 + 363 -154.0562890389 0.108E-03 0.2752280739 0.0095221233 4110.9064 + 369 -154.0562906944 0.107E-03 0.2752458873 0.0095223014 4112.6454 + 372 -154.0562901357 0.106E-03 0.2752290205 0.0095225412 4126.4398 + 373 -154.0562899522 0.106E-03 0.2752255453 0.0095225979 4147.1770 + 380 -154.0563108629 0.102E-03 0.2753017712 0.0095277186 4164.9919 + 384 -154.0563183170 0.101E-03 0.2753398166 0.0095292474 4173.0702 + 386 -154.0563214149 0.100E-03 0.2753518534 0.0095299956 4175.3916 + 389 -154.0563392721 0.100E-03 0.2754648985 0.0095328537 4183.2848 + 395 -154.0563462742 0.100E-03 0.2754944263 0.0095343892 4208.1960 + 396 -154.0563511991 0.998E-04 0.2755264944 0.0095351929 4241.4102 + 420 -154.0563147077 0.938E-04 0.2753517457 0.0095277456 4242.9952 + 421 -154.0563224357 0.939E-04 0.2753907465 0.0095293547 4260.4333 + 428 -154.0563016642 0.932E-04 0.2752697869 0.0095257145 4277.5645 + 430 -154.0563069777 0.930E-04 0.2752873008 0.0095270716 4279.2058 +========== ================= =========== =============== =============== ================= + n_d = 16203209 + Using pt2-matching weight in selection + # PT2 weight 0.8734770 1.144850 + # Total weight 0.8734770 1.228410 + +.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22128.512828 s ] [ CPU TIME: 1507877.615112 s ] <<<<< .. + +* Number of generators 11326244 + +.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22128.537380 s ] [ CPU TIME: 1507877.639557 s ] <<<<< .. + +* Number of selectors 11326244 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272748 +* Correlation ratio 0.9138632120636515 + +Summary at N_det = 11457399 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15826663 -154.00635571 +# Excit. (au) 0.00000000 0.15191093 +# Excit. (eV) 0.00000000 4.13370846 +# PT2 -0.04870598 0.00008698 -0.04998497 0.00009119 +# rPT2 -0.04826275 0.00008619 -0.04951296 0.00009033 +# +# E+PT2 -154.20697262 0.00008698 -154.05634068 0.00009119 +# E+rPT2 -154.20652938 0.00008619 -154.05586867 0.00009033 +# Excit. (au) 0.00000000 0.00012301 0.15063194 0.00012602 +# Excit. (eV) 0.00000000 0.00334731 4.09890535 0.00342920 +# ============ ============================= ============================= + + N_det = 11457399 + N_states = 2 + N_sop = 425804 + + * State 1 + < S^2 > = 4.353370518665513E-012 + E = -154.158266631397 + Variance = 0.270732599419351 + PT norm = 9.583174829171269E-002 + PT2 = -4.870598416920254E-002 + rPT2 = -4.826275237286388E-002 + E+PT2 = -154.206972615566 +/- 8.698204653601411E-005 + E+rPT2 = -154.206529383769 +/- 8.619049680361493E-005 + + * State 2 + < S^2 > = 6.049378093083162E-011 + E = -154.006355705288 + Variance = 0.275479637740157 + PT norm = 9.763750611695754E-002 + PT2 = -4.998497461558110E-002 + rPT2 = -4.951296344525016E-002 + E+PT2 = -154.056340679904 +/- 9.118849123707389E-005 + E+rPT2 = -154.055868668733 +/- 9.032739274096489E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151910926108599 4.13370846448951 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150631935662220 4.09890534815266 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150660715036224 4.09968847511377 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.137739721539 + Vee = 148.898644976009 + Vecp = 0.000000000000000E+000 + T = 154.242256477517 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.540764649784 + Vee = 148.411395296743 + Vecp = 0.000000000000000E+000 + T = 154.284442011137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0529 -154.21459876 + -0.0570 -154.21624577 + -0.0639 -154.21228337 + -0.0708 -154.21273282 + -0.0813 -154.21204939 + -0.0972 -154.21238971 + -0.1248 -154.21186850 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0544 -154.06673153 0.14786723 4.02367381 + -0.0589 -154.06290906 0.15333671 4.17250599 + -0.0644 -154.06358116 0.14870221 4.04639482 + -0.0708 -154.06317696 0.14955586 4.06962395 + -0.0804 -154.06254120 0.14950819 4.06832667 + -0.0962 -154.06309402 0.14929569 4.06254415 + -0.1312 -154.06310014 0.14876835 4.04819469 + =========== =================== =================== =================== + +* Number of unique beta determinants 1573218 +* Number of unique alpha determinants 1573218 + +.. >>>>> [ RES MEM : 16.605343 GB ] [ VIRT MEM : 25.457031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24891.715448 s ] [ CPU TIME: 1699492.566690 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 27458636 +* Number of threads for diagonalization 72 +* Memory(Gb) 41.06338967010379 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1574341647 0.000364 0.201E-02 -154.0050544995 0.000681 0.230E-02 + 2 -154.1661042872 0.000019 0.349E-03 -154.0144430823 0.000041 0.432E-03 + 3 -154.1664226285 0.000004 0.332E-04 -154.0148302004 0.000009 0.498E-04 + 4 -154.1664773796 0.000001 0.275E-05 -154.0149002084 0.000002 0.598E-05 + 5 -154.1664846716 0.000000 0.606E-06 -154.0149122788 0.000000 0.177E-05 + 6 -154.1664861442 0.000000 0.109E-06 -154.0149161019 0.000000 0.451E-06 + 7 -154.1664864722 0.000000 0.262E-07 -154.0149172710 0.000000 0.139E-06 + 8 -154.1664865494 0.000000 0.650E-08 -154.0149176152 0.000000 0.364E-07 + 9 -154.1664865679 0.000000 0.159E-08 -154.0149177123 0.000000 0.102E-07 + 10 -154.1664865723 0.000000 0.411E-09 -154.0149177397 0.000000 0.342E-08 + 11 -154.1664865734 0.000000 0.117E-09 -154.0149177480 0.000000 0.102E-08 + 12 -154.1664865737 0.000000 0.328E-10 -154.0149177506 0.000000 0.299E-09 + 13 -154.1664865738 0.000000 0.756E-11 -154.0149177513 0.000000 0.751E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 46.633862 GB ] [ VIRT MEM : 56.711906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60646.192406 s ] [ CPU TIME: 4168461.320387 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.151196 GB ] [ VIRT MEM : 25.000462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60649.250382 s ] [ CPU TIME: 4168469.056675 s ] <<<<< .. + +* Energy of state 1 -154.1664865738115 +* S^2 of state 1 0.9946456519161663E-11 +* Energy of state 2 -154.0149177512927 +* S^2 of state 2 0.5309497710381939E-10 +* Saved determinants 27458636 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272267 + +.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61092.220370 s ] [ CPU TIME: 4173107.161321 s ] <<<<< .. + +* Number of generators 27183822 + +.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61092.279721 s ] [ CPU TIME: 4173111.424091 s ] <<<<< .. + +* Number of selectors 27183822 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1664865738115 +* PT2 Energy denominator -154.0149177512927 + +.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61117.405835 s ] [ CPU TIME: 4174006.420284 s ] <<<<< .. + +* Number of generators 26778847 + +.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61117.461514 s ] [ CPU TIME: 4174006.475772 s ] <<<<< .. + +* Number of selectors 26778847 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 27008809 +* Number of fragmented tasks 5719 +* Number of threads for PT2 72 +* Memory (Gb) 16.29191721860320 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2075082515 0.153E-02 0.2350011698 0.0075066223 1217.4944 + 4 -154.2080718473 0.121E-02 0.2380151659 0.0076068992 1454.8364 + 5 -154.2074903656 0.114E-02 0.2333200925 0.0075488683 1616.1673 + 6 -154.2070642020 0.110E-02 0.2307375058 0.0074761557 1836.0094 + 7 -154.2073232462 0.946E-03 0.2322356780 0.0075190031 1995.8574 + 8 -154.2072817300 0.818E-03 0.2322165921 0.0075089187 2190.7807 + 9 -154.2072799953 0.701E-03 0.2327774851 0.0074921088 2309.5883 + 10 -154.2073189655 0.562E-03 0.2335471782 0.0074838008 2386.7063 + 11 -154.2076669183 0.622E-03 0.2353288212 0.0075505505 2404.7473 + 12 -154.2077499194 0.581E-03 0.2360299562 0.0075605577 2439.5843 + 13 -154.2077555918 0.534E-03 0.2360115176 0.0075632578 2445.7511 + 14 -154.2079478640 0.531E-03 0.2369904296 0.0076004574 2620.1075 + 15 -154.2076294456 0.565E-03 0.2351590898 0.0075424617 2680.3554 + 18 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+========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68695.538788 s ] [ CPU TIME: 4703391.650359 s ] <<<<< .. + +* Number of generators 26875975 + +.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68695.594518 s ] [ CPU TIME: 4703391.705897 s ] <<<<< .. + +* Number of selectors 26875975 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 27153236 +* Number of fragmented tasks 7272 +* Number of threads for PT2 72 +* Memory (Gb) 16.29671870265156 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.2396761528 0.0079041115 5936.8087 + 109 -154.0573899427 0.212E-03 0.2397382927 0.0079080933 5983.0204 + 111 -154.0574111172 0.209E-03 0.2398963500 0.0079108796 5986.2592 + 113 -154.0574097916 0.207E-03 0.2399803898 0.0079075900 6000.3498 + 114 -154.0573911961 0.206E-03 0.2398974405 0.0079035632 6076.3564 + 115 -154.0574091512 0.205E-03 0.2400233688 0.0079061583 6132.5078 + 117 -154.0573917668 0.204E-03 0.2399285783 0.0079028889 6175.4516 + 124 -154.0573843238 0.193E-03 0.2399346542 0.0078998044 6190.8192 + 125 -154.0573821950 0.192E-03 0.2399191792 0.0078994153 6238.2151 + 126 -154.0573856535 0.190E-03 0.2399214593 0.0079006022 6260.8459 + 128 -154.0574043066 0.187E-03 0.2399823891 0.0079054225 6338.5557 + 135 -154.0574914899 0.187E-03 0.2405377561 0.0079196885 6347.8668 + 136 -154.0574726116 0.185E-03 0.2403606674 0.0079181536 6365.8718 + 137 -154.0574711532 0.183E-03 0.2403407060 0.0079181307 6403.8058 + 138 -154.0574775898 0.182E-03 0.2404156738 0.0079182549 6420.1298 + 139 -154.0574850650 0.181E-03 0.2404819982 0.0079189687 6429.9683 + 141 -154.0574571341 0.178E-03 0.2403625636 0.0079128316 6452.0182 + 142 -154.0574695428 0.177E-03 0.2404051855 0.0079159235 6483.2630 + 143 -154.0574897240 0.177E-03 0.2405167237 0.0079196147 6492.4385 + 144 -154.0574907276 0.176E-03 0.2405347644 0.0079194769 6503.1222 + 145 -154.0574760271 0.176E-03 0.2404471444 0.0079168054 6535.5146 + 146 -154.0574715387 0.172E-03 0.2404178441 0.0079160917 6549.9369 + 147 -154.0574695310 0.171E-03 0.2404117178 0.0079155865 6573.0628 + 148 -154.0574609781 0.170E-03 0.2403563541 0.0079142432 6596.8720 + 151 -154.0574894562 0.169E-03 0.2405635616 0.0079179791 6618.0389 + 152 -154.0574876247 0.168E-03 0.2405794091 0.0079169986 6625.0908 + 153 -154.0574789132 0.165E-03 0.2405588445 0.0079146855 6645.3048 + 154 -154.0574641014 0.165E-03 0.2404670116 0.0079122475 6686.0239 + 155 -154.0574416029 0.165E-03 0.2403389317 0.0079081699 6713.2837 + 158 -154.0574462678 0.162E-03 0.2403849507 0.0079084297 6735.5008 + 159 -154.0574643747 0.162E-03 0.2404617722 0.0079124950 6803.9619 + 163 -154.0574428669 0.158E-03 0.2403777850 0.0079073958 6808.9428 + 165 -154.0574341326 0.157E-03 0.2403315504 0.0079056615 6851.3318 + 167 -154.0574312924 0.155E-03 0.2403028605 0.0079055878 6876.5408 + 169 -154.0574253093 0.154E-03 0.2402774610 0.0079042572 6888.3184 + 170 -154.0574155367 0.154E-03 0.2402343524 0.0079021127 6960.6318 + 172 -154.0574054449 0.153E-03 0.2402056405 0.0078995718 6975.6438 + 175 -154.0574098472 0.153E-03 0.2402462995 0.0078999120 6993.5659 + 176 -154.0574212767 0.152E-03 0.2402957092 0.0079023520 7010.3537 + 177 -154.0574341456 0.152E-03 0.2403714032 0.0079046269 7018.1006 + 179 -154.0574345578 0.153E-03 0.2403711304 0.0079047533 7059.9378 + 182 -154.0574478001 0.151E-03 0.2404599459 0.0079065750 7108.7738 + 186 -154.0574541566 0.149E-03 0.2404730035 0.0079081932 7129.3128 + 189 -154.0574445042 0.146E-03 0.2404525324 0.0079055036 7145.1801 + 190 -154.0574434745 0.146E-03 0.2404303506 0.0079057836 7169.6413 + 192 -154.0574354555 0.145E-03 0.2403779854 0.0079044102 7201.2678 + 193 -154.0574106403 0.146E-03 0.2402394844 0.0078999174 7234.8127 + 197 -154.0574690537 0.146E-03 0.2405847112 0.0079102301 7264.7001 + 203 -154.0574845334 0.145E-03 0.2406658911 0.0079131771 7278.4331 + 205 -154.0574725274 0.145E-03 0.2405940630 0.0079110360 7305.7308 + 208 -154.0575186574 0.145E-03 0.2408345713 0.0079200032 7332.4508 + 210 -154.0575241135 0.144E-03 0.2408381668 0.0079219393 7337.6439 + 212 -154.0575383755 0.143E-03 0.2409243572 0.0079243265 7376.4469 + 216 -154.0575590714 0.141E-03 0.2410601223 0.0079275480 7417.0548 + 217 -154.0575559944 0.140E-03 0.2410343655 0.0079272286 7430.9113 + 220 -154.0575480386 0.139E-03 0.2410140004 0.0079251182 7471.0619 + 224 -154.0575444237 0.137E-03 0.2409884285 0.0079247095 7500.8070 + 228 -154.0575142036 0.135E-03 0.2408107021 0.0079193104 7512.6620 + 229 -154.0575101332 0.135E-03 0.2407872407 0.0079186423 7539.0880 + 231 -154.0575330946 0.135E-03 0.2409184443 0.0079228875 7595.3608 + 236 -154.0575203875 0.133E-03 0.2408476821 0.0079203565 7619.7689 + 241 -154.0575138812 0.132E-03 0.2408591453 0.0079178123 7644.8669 + 244 -154.0575066711 0.131E-03 0.2408247999 0.0079163627 7656.9378 + 248 -154.0575040346 0.129E-03 0.2408334382 0.0079152371 7725.3059 + 253 -154.0575118496 0.128E-03 0.2408802720 0.0079166227 7758.3293 + 258 -154.0575396679 0.126E-03 0.2410506266 0.0079212789 7765.4186 + 259 -154.0575313731 0.126E-03 0.2410090278 0.0079195816 7814.8538 + 264 -154.0575297245 0.126E-03 0.2410168041 0.0079187551 7829.3546 + 265 -154.0575216683 0.126E-03 0.2409672379 0.0079173977 7897.4218 + 268 -154.0575350650 0.125E-03 0.2410252670 0.0079201770 7900.7980 + 270 -154.0575332990 0.124E-03 0.2410136003 0.0079198775 7973.6049 + 275 -154.0575468727 0.123E-03 0.2410916018 0.0079222738 7975.5070 + 282 -154.0575247933 0.120E-03 0.2409224815 0.0079195339 7977.0778 + 284 -154.0575239253 0.119E-03 0.2409200500 0.0079193549 8017.9657 + 287 -154.0575123155 0.118E-03 0.2408632498 0.0079169187 8022.6025 + 290 -154.0574964059 0.118E-03 0.2407835445 0.0079137476 8044.7287 + 292 -154.0575020358 0.118E-03 0.2408280462 0.0079144811 8055.8380 + 293 -154.0575069658 0.117E-03 0.2408640330 0.0079152142 8079.0179 + 294 -154.0575117387 0.117E-03 0.2408833863 0.0079162867 8085.4788 + 296 -154.0575077874 0.116E-03 0.2408556645 0.0079157203 8093.0000 + 297 -154.0575148899 0.116E-03 0.2409002572 0.0079169505 8097.9073 + 298 -154.0575201856 0.116E-03 0.2409273660 0.0079180509 8103.6579 + 300 -154.0575245995 0.115E-03 0.2409695250 0.0079184038 8129.8248 + 303 -154.0575472293 0.114E-03 0.2411023936 0.0079223910 8139.1599 + 305 -154.0575429416 0.113E-03 0.2410966049 0.0079211313 8160.2538 + 307 -154.0575436024 0.113E-03 0.2410982436 0.0079214262 8172.6049 + 310 -154.0575447701 0.113E-03 0.2410988183 0.0079217215 8270.6980 + 319 -154.0575477945 0.111E-03 0.2411358315 0.0079214920 8280.7918 + 320 -154.0575410025 0.111E-03 0.2411061668 0.0079200010 8311.0211 + 325 -154.0575289294 0.110E-03 0.2410294639 0.0079179666 8337.2308 + 329 -154.0575366608 0.109E-03 0.2410501011 0.0079200669 8357.3956 + 331 -154.0575302850 0.109E-03 0.2410020049 0.0079192319 8406.4578 + 343 -154.0575225525 0.108E-03 0.2409350216 0.0079185714 8447.4235 + 347 -154.0575106358 0.107E-03 0.2408399627 0.0079171307 8463.3955 + 351 -154.0575101275 0.106E-03 0.2408557403 0.0079165943 8472.3288 + 352 -154.0575151073 0.106E-03 0.2408794263 0.0079176887 8516.9909 + 357 -154.0574951783 0.106E-03 0.2407574483 0.0079143980 8522.3479 + 362 -154.0574897200 0.105E-03 0.2407389224 0.0079130155 8529.7523 + 367 -154.0574751317 0.104E-03 0.2406535082 0.0079103994 8551.2348 + 369 -154.0574752622 0.104E-03 0.2406515521 0.0079104841 8642.8792 + 379 -154.0574461794 0.103E-03 0.2404968804 0.0079049264 8647.3668 + 380 -154.0574366722 0.103E-03 0.2404397351 0.0079032991 8652.2341 + 384 -154.0574476199 0.103E-03 0.2404996281 0.0079052839 8660.1889 + 385 -154.0574465867 0.102E-03 0.2404985638 0.0079049827 8687.8415 + 387 -154.0574416452 0.102E-03 0.2404742426 0.0079040054 8693.0414 + 388 -154.0574390471 0.102E-03 0.2404609498 0.0079034665 8708.5538 + 394 -154.0574203703 0.101E-03 0.2403578274 0.0078999403 8739.9307 + 398 -154.0574070957 0.101E-03 0.2402930497 0.0078973207 8756.9857 + 402 -154.0574025980 0.100E-03 0.2402573661 0.0078967511 8766.4192 + 404 -154.0573949393 0.100E-03 0.2402135468 0.0078953786 8772.5642 + 405 -154.0573913861 0.999E-04 0.2401988405 0.0078945765 8793.3019 + 407 -154.0573845911 0.100E-03 0.2401639032 0.0078932078 8802.8520 + 411 -154.0573792575 0.997E-04 0.2401238928 0.0078924719 8860.6725 + 421 -154.0573910817 0.971E-04 0.2401831621 0.0078948708 8868.6280 + 422 -154.0573942688 0.969E-04 0.2401942385 0.0078956271 8869.8019 + 423 -154.0573927790 0.967E-04 0.2401852497 0.0078953846 8899.5940 + 430 -154.0573911192 0.955E-04 0.2401635098 0.0078953925 8903.2258 + 431 -154.0573921682 0.953E-04 0.2401715270 0.0078955222 8909.5559 + 432 -154.0573844557 0.954E-04 0.2401236383 0.0078942436 8918.0778 + 437 -154.0573858413 0.946E-04 0.2401217868 0.0078947178 8957.2688 + 440 -154.0573860828 0.940E-04 0.2401234987 0.0078947813 9026.8077 + 454 -154.0573912110 0.917E-04 0.2401849277 0.0078946396 9053.5058 + 466 -154.0573947108 0.910E-04 0.2401958593 0.0078954682 9061.0089 + 468 -154.0573913165 0.912E-04 0.2401737401 0.0078949081 9062.9489 + 473 -154.0573999596 0.911E-04 0.2402219706 0.0078964544 9110.9944 + 474 -154.0574013738 0.909E-04 0.2402317195 0.0078966667 9149.7668 + 489 -154.0574419349 0.903E-04 0.2404720152 0.0079037447 9176.6344 + 490 -154.0574442391 0.901E-04 0.2404817584 0.0079042688 9199.8974 + 495 -154.0574387420 0.894E-04 0.2404416531 0.0079035017 9218.9798 + 511 -154.0574188559 0.876E-04 0.2403218362 0.0079000756 9262.9204 + 525 -154.0574310741 0.853E-04 0.2403858150 0.0079024265 9291.2898 + 533 -154.0574073037 0.850E-04 0.2402483140 0.0078981605 9302.9398 + 534 -154.0574076852 0.848E-04 0.2402543976 0.0078981277 9375.0034 +========== ================= =========== =============== =============== ================= + n_d = 38832375 + Using pt2-matching weight in selection + # PT2 weight 0.8430481 1.186172 + # Total weight 0.8430481 1.272267 + +.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78202.762632 s ] [ CPU TIME: 5370406.059965 s ] <<<<< .. + +* Number of generators 27183822 + +.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78202.821216 s ] [ CPU TIME: 5370406.118357 s ] <<<<< .. + +* Number of selectors 27183822 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8459184 1.182147 + # Total weight 0.8459184 1.267950 +* Correlation ratio 0.9271484011296354 + +Summary at N_det = 27458636 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16648657 -154.01491775 +# Excit. (au) 0.00000000 0.15156882 +# Excit. (eV) 0.00000000 4.12439935 +# PT2 -0.04118894 0.00007836 -0.04249474 0.00008310 +# rPT2 -0.04088000 0.00007777 -0.04216174 0.00008244 +# +# E+PT2 -154.20767552 0.00007836 -154.05741249 0.00008310 +# E+rPT2 -154.20736658 0.00007777 -154.05707949 0.00008244 +# Excit. (au) 0.00000000 0.00011082 0.15026302 0.00011422 +# Excit. (eV) 0.00000000 0.00301551 4.08886675 0.00310796 +# ============ ============================= ============================= + + N_det = 27458636 + N_states = 2 + N_sop = 998992 + + * State 1 + < S^2 > = 9.946456519161663E-012 + E = -154.166486573811 + Variance = 0.235265073272963 + PT norm = 8.693204110402904E-002 + PT2 = -4.118894157955409E-002 + rPT2 = -4.088000404000450E-002 + E+PT2 = -154.207675515391 +/- 7.836018231131907E-005 + E+rPT2 = -154.207366577851 +/- 7.777244198603882E-005 + + * State 2 + < S^2 > = 5.309497710381939E-011 + E = -154.014917751293 + Variance = 0.240314708327115 + PT norm = 8.887134156337827E-002 + PT2 = -4.249474012013098E-002 + rPT2 = -4.216174181982732E-002 + E+PT2 = -154.057412491413 +/- 8.309558199039026E-005 + E+rPT2 = -154.057079493113 +/- 8.244442640060859E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.151568822518755 4.12439934801385 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.150263023978178 4.08886674599257 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.150287084738920 4.08952147289663 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385716366158 + Ven = -556.132520810193 + Vee = 148.870610344069 + Vecp = 0.000000000000000E+000 + T = 154.256852255696 + + State 2 + --------- + + Vnn = 98.8385716366158 + Ven = -555.556928217690 + Vee = 148.397901691920 + Vecp = 0.000000000000000E+000 + T = 154.305537137862 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0483 -154.21200232 + -0.0529 -154.21281309 + -0.0570 -154.21394314 + -0.0639 -154.21257686 + -0.0708 -154.21277459 + -0.0813 -154.21227845 + -0.0972 -154.21246777 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0495 -154.06402398 0.14797834 4.02669722 + -0.0544 -154.06490897 0.14790412 4.02467771 + -0.0589 -154.06378083 0.15016231 4.08612621 + -0.0644 -154.06388889 0.14868797 4.04600743 + -0.0708 -154.06355990 0.14921468 4.06033988 + -0.0804 -154.06300864 0.14926982 4.06184015 + -0.0962 -154.06327288 0.14919489 4.05980144 + =========== =================== =================== =================== + +* Number of unique beta determinants 2797541 +* Number of unique alpha determinants 2797541 + +.. >>>>> [ RES MEM : 35.692059 GB ] [ VIRT MEM : 46.725445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92606.548048 s ] [ CPU TIME: 6362882.355433 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 65012535 +* Number of threads for diagonalization 72 +* Memory(Gb) 94.48433635383844 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1644383775 0.000893 0.254E-02 -154.0113932201 0.001684 0.328E-02 + 2 -154.1753134293 0.000047 0.567E-03 -154.0243382421 0.000121 0.691E-03 + 3 -154.1758260159 0.000009 0.454E-04 -154.0250541493 0.000024 0.838E-04 + 4 -154.1759118823 0.000001 0.446E-05 -154.0251757484 0.000005 0.114E-04 + 5 -154.1759236702 0.000000 0.965E-06 -154.0251985531 0.000001 0.306E-05 + 6 -154.1759261195 0.000000 0.201E-06 -154.0252051128 0.000000 0.815E-06 + 7 -154.1759267220 0.000000 0.593E-07 -154.0252072517 0.000000 0.237E-06 + 8 -154.1759268959 0.000000 0.190E-07 -154.0252079238 0.000000 0.782E-07 + 9 -154.1759269503 0.000000 0.617E-08 -154.0252081495 0.000000 0.297E-07 + 10 -154.1759269676 0.000000 0.167E-08 -154.0252082313 0.000000 0.102E-07 + 11 -154.1759269726 0.000000 0.441E-09 -154.0252082608 0.000000 0.347E-08 + 12 -154.1759269739 0.000000 0.122E-09 -154.0252082706 0.000000 0.110E-08 + 13 -154.1759269742 0.000000 0.306E-10 -154.0252082737 0.000000 0.323E-09 + 14 -154.1759269743 0.000000 0.695E-11 -154.0252082746 0.000000 0.913E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 110.290775 GB ] [ VIRT MEM : 121.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294287.915700 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.211910 GB ] [ VIRT MEM : 46.240578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294296.587084 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1759269743258 +* S^2 of state 1 0.1111217588844387E-10 +* Energy of state 2 -154.0252082745923 +* S^2 of state 2 0.2410784010299168E-09 +* Saved determinants 65012535 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8459184 1.182147 + # Total weight 0.8459184 1.268371 + +.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295349.028845 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 64371362 + +.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295349.168469 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 64371362 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1759269743258 +* PT2 Energy denominator -154.0252082745923 + +.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295412.064088 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 63393748 + +.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295412.195325 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 63393748 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 63624999 +* Number of fragmented tasks 5892 +* Number of threads for PT2 72 +* Memory (Gb) 26.01585270449519 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2069373132 0.468E-03 0.1830715644 0.0054982691 82149.3490 + 4 -154.2074641140 0.633E-03 0.1867745587 0.0055726849 ********** + 5 -154.2073855533 0.512E-03 0.1860508643 0.0055654556 ********** + 6 -154.2069884835 0.618E-03 0.1840587888 0.0054991799 ********** + 7 -154.2078025118 0.977E-03 0.1891128963 0.0056326727 ********** + 8 -154.2077031328 0.829E-03 0.1882623734 0.0056226397 ********** + 9 -154.2078615512 0.759E-03 0.1890875172 0.0056519967 ********** + 10 -154.2078295222 0.689E-03 0.1889078808 0.0056463259 ********** + 11 -154.2080034019 0.605E-03 0.1898608527 0.0056788078 ********** + 12 -154.2083492392 0.684E-03 0.1917741384 0.0057422076 ********** + 13 -154.2085450435 0.660E-03 0.1931060745 0.0057713003 ********** + 14 -154.2087327007 0.639E-03 0.1943784009 0.0057990043 ********** + 15 -154.2083835772 0.661E-03 0.1922795107 0.0057395201 ********** + 16 -154.2084641720 0.623E-03 0.1927502454 0.0057533470 ********** + 17 -154.2085772211 0.593E-03 0.1935550526 0.0057694482 ********** + 18 -154.2085700278 0.559E-03 0.1934743759 0.0057693942 ********** + 19 -154.2085055470 0.532E-03 0.1931324101 0.0057572823 ********** + 20 -154.2086248784 0.521E-03 0.1938524425 0.0057775859 ********** + 21 -154.2087957011 0.525E-03 0.1950485826 0.0058025380 ********** + 22 -154.2088926919 0.515E-03 0.1955468098 0.0058216441 ********** + 23 -154.2088554368 0.493E-03 0.1953025592 0.0058158765 ********** + 24 -154.2089217241 0.476E-03 0.1957196569 0.0058266011 ********** + 25 -154.2089400593 0.457E-03 0.1957543315 0.0058318093 ********** + 26 -154.2089993481 0.443E-03 0.1960144198 0.0058450750 ********** + 27 -154.2088862606 0.433E-03 0.1954425888 0.0058229239 ********** + 28 -154.2089260480 0.419E-03 0.1956066296 0.0058312487 ********** + 29 -154.2089345486 0.411E-03 0.1958360054 0.0058280083 ********** + 30 -154.2090934494 0.417E-03 0.1966785203 0.0058575760 ********** + 31 -154.2092010349 0.421E-03 0.1972149170 0.0058790424 ********** + 32 -154.2092021835 0.407E-03 0.1972109596 0.0058791350 ********** + 33 -154.2092265028 0.396E-03 0.1973924512 0.0058823394 ********** + 34 -154.2091241840 0.397E-03 0.1968159827 0.0058636342 ********** + 35 -154.2090739511 0.388E-03 0.1965452468 0.0058538940 ********** + 36 -154.2090346136 0.379E-03 0.1962839123 0.0058477433 ********** + 37 -154.2089959131 0.370E-03 0.1960103014 0.0058424481 ********** + 38 -154.2089513584 0.363E-03 0.1957316373 0.0058349669 ********** + 39 -154.2088431534 0.350E-03 0.1950321772 0.0058177485 ********** + 40 -154.2089042295 0.347E-03 0.1953057558 0.0058308781 ********** + 41 -154.2088605965 0.345E-03 0.1950129120 0.0058250142 ********** + 42 -154.2088694975 0.330E-03 0.1950730064 0.0058262656 ********** + 43 -154.2087810241 0.334E-03 0.1945151422 0.0058116845 ********** + 44 -154.2087857632 0.323E-03 0.1945626745 0.0058117342 ********** + 45 -154.2087979322 0.312E-03 0.1947080757 0.0058113154 ********** + 46 -154.2088837976 0.317E-03 0.1952696164 0.0058250328 ********** + 47 -154.2089058362 0.310E-03 0.1953462035 0.0058304104 ********** + 48 -154.2088055700 0.320E-03 0.1947534478 0.0058129399 ********** + 49 -154.2088095418 0.316E-03 0.1947462335 0.0058146458 ********** + 50 -154.2088575655 0.313E-03 0.1950423121 0.0058222482 ********** + 51 -154.2087824945 0.316E-03 0.1946061852 0.0058089225 ********** + 52 -154.2088150491 0.308E-03 0.1947577248 0.0058155470 ********** + 53 -154.2087970532 0.301E-03 0.1945602165 0.0058152437 ********** + 54 -154.2087662274 0.297E-03 0.1943584636 0.0058106021 ********** + 55 -154.2087745966 0.292E-03 0.1943992763 0.0058123061 ********** + 56 -154.2087626232 0.287E-03 0.1943153339 0.0058105226 ********** + 57 -154.2088285629 0.290E-03 0.1947803374 0.0058203127 ********** + 58 -154.2088331124 0.281E-03 0.1947798292 0.0058219441 ********** + 59 -154.2088249804 0.277E-03 0.1946730665 0.0058221656 ********** + 60 -154.2088525124 0.273E-03 0.1948498840 0.0058263621 ********** + 61 -154.2089222446 0.278E-03 0.1952744007 0.0058383190 ********** + 62 -154.2089208169 0.278E-03 0.1952686601 0.0058376196 ********** + 63 -154.2088876384 0.276E-03 0.1950608827 0.0058322268 ********** + 64 -154.2088279974 0.278E-03 0.1946991330 0.0058221407 ********** + 65 -154.2088685126 0.276E-03 0.1949734509 0.0058282416 ********** + 66 -154.2089024220 0.274E-03 0.1951299239 0.0058354989 ********** + 67 -154.2089151986 0.271E-03 0.1952571553 0.0058365585 ********** + 68 -154.2089274211 0.267E-03 0.1953607848 0.0058378118 ********** + 69 -154.2089409754 0.263E-03 0.1954428732 0.0058400601 ********** + 70 -154.2089306217 0.260E-03 0.1953744444 0.0058383308 ********** + 71 -154.2089442025 0.257E-03 0.1954700953 0.0058404124 ********** + 72 -154.2090078474 0.261E-03 0.1958477457 0.0058513079 ********** + 73 -154.2090365167 0.254E-03 0.1960489385 0.0058556111 ********** + 74 -154.2090247623 0.251E-03 0.1959881789 0.0058536914 ********** + 75 -154.2089945906 0.250E-03 0.1958197465 0.0058480713 ********** + 76 -154.2089605594 0.248E-03 0.1956115561 0.0058422565 ********** + 77 -154.2089616461 0.244E-03 0.1956461911 0.0058417500 ********** + 78 -154.2089858099 0.242E-03 0.1957384224 0.0058475693 ********** + 79 -154.2090073582 0.240E-03 0.1958427372 0.0058519869 ********** + 80 -154.2090190822 0.238E-03 0.1959403253 0.0058530905 ********** + 81 -154.2089957277 0.236E-03 0.1957894520 0.0058493233 ********** + 82 -154.2090232572 0.236E-03 0.1959206133 0.0058546277 ********** + 83 -154.2090072461 0.234E-03 0.1957971998 0.0058525458 ********** + 84 -154.2090202429 0.232E-03 0.1958505781 0.0058555967 ********** + 85 -154.2090039599 0.229E-03 0.1957413911 0.0058530978 ********** + 86 -154.2090061944 0.227E-03 0.1957357108 0.0058537840 ********** + 87 -154.2090027737 0.224E-03 0.1957320307 0.0058526352 ********** + 88 -154.2089539857 0.222E-03 0.1954572492 0.0058440750 ********** + 89 -154.2089926424 0.223E-03 0.1956641902 0.0058511742 ********** + 91 -154.2090415899 0.221E-03 0.1959608807 0.0058598985 ********** + 92 -154.2090726589 0.220E-03 0.1961537342 0.0058650248 ********** + 93 -154.2090866496 0.218E-03 0.1962247928 0.0058678730 ********** + 94 -154.2090774101 0.216E-03 0.1961833571 0.0058659316 ********** + 95 -154.2090949156 0.214E-03 0.1963053024 0.0058684935 ********** + 96 -154.2091101586 0.212E-03 0.1964578949 0.0058690932 ********** + 97 -154.2091080284 0.210E-03 0.1964689122 0.0058682667 ********** + 98 -154.2090644518 0.212E-03 0.1962209963 0.0058604515 ********** + 99 -154.2090424539 0.211E-03 0.1960849327 0.0058566064 ********** + 100 -154.2090213938 0.210E-03 0.1959776890 0.0058524106 ********** + 101 -154.2090190656 0.208E-03 0.1959656636 0.0058519575 ********** + 102 -154.2089846175 0.209E-03 0.1957541978 0.0058463337 ********** + 103 -154.2090094356 0.207E-03 0.1959155496 0.0058502540 ********** + 104 -154.2089924677 0.206E-03 0.1957942187 0.0058477585 ********** + 105 -154.2090179531 0.205E-03 0.1959491917 0.0058520410 ********** + 107 -154.2090188166 0.202E-03 0.1959238682 0.0058530311 ********** + 108 -154.2090285711 0.201E-03 0.1959736450 0.0058548580 ********** + 109 -154.2090601119 0.201E-03 0.1961573524 0.0058602773 ********** + 110 -154.2090608461 0.200E-03 0.1961755275 0.0058601763 ********** + 111 -154.2090262539 0.201E-03 0.1959659417 0.0058543580 ********** + 112 -154.2090357360 0.199E-03 0.1960262105 0.0058557479 ********** + 113 -154.2090336197 0.197E-03 0.1960264673 0.0058551708 ********** + 114 -154.2090421972 0.196E-03 0.1960670119 0.0058569446 ********** + 115 -154.2090378644 0.194E-03 0.1960552858 0.0058557857 ********** + 116 -154.2090271455 0.193E-03 0.1959862124 0.0058540191 ********** + 117 -154.2090306890 0.191E-03 0.1960024473 0.0058547377 ********** + 118 -154.2090106662 0.189E-03 0.1958793794 0.0058512385 ********** + 119 -154.2089952359 0.188E-03 0.1957871374 0.0058485116 ********** diff --git a/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.scf.out b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.scf.out new file mode 100644 index 0000000..6403ea2 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/double/original/CBD_D2h.scf.out @@ -0,0 +1,330 @@ +Date: 02/02/2021 09:22:30 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.0.65:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001422 s ] [ CPU TIME: 0.061527 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024585 s ] [ CPU TIME: 0.062361 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040856 s ] [ CPU TIME: 0.063080 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054951 s ] [ CPU TIME: 0.064126 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055439 s ] [ CPU TIME: 0.064463 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019203 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080667 s ] [ CPU TIME: 0.294758 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085134 s ] [ CPU TIME: 0.535385 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088320 s ] [ CPU TIME: 0.726431 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091714 s ] [ CPU TIME: 0.934145 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096667 s ] [ CPU TIME: 1.250977 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111822 s ] [ CPU TIME: 2.261697 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114481 s ] [ CPU TIME: 2.438551 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117349 s ] [ CPU TIME: 2.629541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119822 s ] [ CPU TIME: 2.792876 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122896 s ] [ CPU TIME: 2.998138 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126996 s ] [ CPU TIME: 3.271243 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128465 s ] [ CPU TIME: 3.369405 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183967 s ] [ CPU TIME: 7.068661 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184592 s ] [ CPU TIME: 7.111875 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185222 s ] [ CPU TIME: 7.154068 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209894 s ] [ CPU TIME: 8.803427 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211096 s ] [ CPU TIME: 8.884911 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023010 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211781 s ] [ CPU TIME: 8.931628 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 97.6205070000000 s + wall time : 1.69738101959229 s ( x 57.5124299572106 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.092751 GB ] [ VIRT MEM : 5.274994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.930010 s ] [ CPU TIME: 108.000626 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.933591 s ] [ CPU TIME: 108.245517 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.097321 GB ] [ VIRT MEM : 5.377846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.933975 s ] [ CPU TIME: 108.272288 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.039939 s ] [ CPU TIME: 115.206126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.099300 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.040218 s ] [ CPU TIME: 115.227452 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857163661575 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105625 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.061292 s ] [ CPU TIME: 116.719283 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.063264 s ] [ CPU TIME: 116.858830 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.064236 s ] [ CPU TIME: 116.925405 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.064815 s ] [ CPU TIME: 116.968506 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.378029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.065413 s ] [ CPU TIME: 117.010501 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105637 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.065733 s ] [ CPU TIME: 117.033445 s ] <<<<< .. + + Energy of the guess = -150.055869066250 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5295353158 -3.4736662495 0.2299224761 0.0000000000 1 + 2 -153.6252496941 -0.0957143784 0.0840535068 0.0000000000 2 + 3 -153.6457179948 -0.0204683007 0.0091378235 0.0000000000 3 + 4 -153.6462156372 -0.0004976424 0.0013501963 0.0000000000 4 + 5 -153.6462239580 -0.0000083208 0.0008792496 0.0000000000 5 + 6 -153.6462252086 -0.0000012507 0.0010006632 0.5000000000 0 + 7 -153.6462255186 -0.0000003100 0.0002568415 0.2500000000 1 + 8 -153.6462256832 -0.0000001646 0.0001748004 0.1250000000 0 + 9 -153.6462257535 -0.0000000703 0.0001038577 0.0625000000 1 + 10 -153.6462257764 -0.0000000229 0.0000528018 0.0312500000 0 + 11 -153.6462257823 -0.0000000058 0.0000239547 0.0156250000 1 + 12 -153.6462257835 -0.0000000012 0.0000101623 0.0078125000 0 + 13 -153.6462257837 -0.0000000002 0.0000041895 0.0039062500 1 + 14 -153.6462257838 -0.0000000000 0.0000017120 0.0019531250 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107288 GB ] [ VIRT MEM : 5.381939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.009167 s ] [ CPU TIME: 246.999737 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2483677167 + 2 -11.2479170795 + 3 -11.2468017664 + 4 -11.2463486265 + 5 -1.1627511260 + 6 -0.9152664850 + 7 -0.8306437463 + 8 -0.7059744447 + 9 -0.7000124518 + 10 -0.5576512432 + 11 -0.5400608357 + 12 -0.4740103521 + 13 -0.4624020455 + 14 -0.2749995463 + 15 0.0643821994 + 16 0.0827756789 + 17 0.0850529143 + 18 0.0874757800 + 19 0.1019597654 + 20 0.1331429880 + 21 0.1402249998 + 22 0.1638476146 + 23 0.1644249617 + 24 0.1666738164 + 25 0.1720304901 + 26 0.1775587193 + 27 0.1977898144 + 28 0.2192150863 + 29 0.2517733190 + 30 0.2525201304 + 31 0.2904586090 + 32 0.3093548113 + 33 0.3307263778 + 34 0.3494967376 + 35 0.3931865105 + 36 0.4198062725 + 37 0.4296464589 + 38 0.4965783751 + 39 0.5231077263 + 40 0.7714473645 + 41 0.8017429715 + 42 0.8963371888 + 43 0.9043140878 + 44 0.9164275837 + 45 0.9236941205 + 46 0.9629728023 + 47 1.0009063967 + 48 1.0200746695 + 49 1.0568520047 + 50 1.0972768460 + 51 1.1040512341 + 52 1.1647064927 + 53 1.1848213698 + 54 1.2260152370 + 55 1.2510067042 + 56 1.3017527824 + 57 1.4389855201 + 58 1.4996078932 + 59 1.5393847270 + 60 1.5540236610 + 61 1.6452620135 + 62 1.7984020363 + 63 1.8636766485 + 64 1.8869755146 + 65 1.9087871175 + 66 2.0448568767 + 67 2.2135746705 + 68 2.3371046441 + 69 2.3380746954 + 70 2.4020198080 + 71 2.5864681929 + 72 2.6393666620 + 73 2.7240007336 + 74 2.7786931988 + 75 2.8228288406 + 76 2.9004740988 + 77 2.9861870470 + 78 3.0900971851 + 79 3.3073572621 + 80 3.4000349430 +======== ================ + + +.. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.013349 s ] [ CPU TIME: 247.274380 s ] <<<<< .. + +* SCF energy -153.6462257837728 + +.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.556263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.134453 s ] [ CPU TIME: 255.265421 s ] <<<<< .. + +Wall time: 0:00:08 + diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.cis.out new file mode 100644 index 0000000..2990657 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.cis.out @@ -0,0 +1,345 @@ +Date: 24/01/2021 04:15:19 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.60:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028312 s ] [ CPU TIME: 0.031267 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035197 s ] [ CPU TIME: 0.031917 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059558 s ] [ CPU TIME: 0.753935 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068437 s ] [ CPU TIME: 1.215069 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068984 s ] [ CPU TIME: 1.243922 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020695 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072396 s ] [ CPU TIME: 1.421575 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095297 s ] [ CPU TIME: 2.422078 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021297 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095978 s ] [ CPU TIME: 2.469716 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104549 s ] [ CPU TIME: 3.039395 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106283 s ] [ CPU TIME: 3.161003 s ] <<<<< .. + + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024372 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130911 s ] [ CPU TIME: 4.880485 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024578 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149823 s ] [ CPU TIME: 6.146784 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024620 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164267 s ] [ CPU TIME: 7.149652 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024624 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167802 s ] [ CPU TIME: 7.378606 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024647 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172047 s ] [ CPU TIME: 7.657179 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182472 s ] [ CPU TIME: 8.378958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024796 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183111 s ] [ CPU TIME: 8.424286 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026264 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321396 s ] [ CPU TIME: 16.651868 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026398 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.331679 s ] [ CPU TIME: 17.339958 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026417 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.334572 s ] [ CPU TIME: 17.534071 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.073009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337171 s ] [ CPU TIME: 17.708744 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 95.1680390000000 s + wall time : 1.63916206359863 s ( x 58.0589565323804 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.075451 GB ] [ VIRT MEM : 5.174725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.823976 s ] [ CPU TIME: 103.668425 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 82.14286 % in 3.86614489555359 s 99.9599761962891 MB + Molecular integrals provided: + Size of MO map 99.9334640502930 MB + Number of MO integrals: 5230777 + cpu time : 295.895336000000 s + wall time : 4.44083905220032 s ( x 66.6305021465238 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.551753 s ] [ CPU TIME: 419.916111 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.077240 GB ] [ VIRT MEM : 7.742523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.570178 s ] [ CPU TIME: 421.083058 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.584505 s ] [ CPU TIME: 422.012688 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.585574 s ] [ CPU TIME: 422.087868 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.588848 s ] [ CPU TIME: 422.318055 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.595817 s ] [ CPU TIME: 422.805606 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.079971 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.598739 s ] [ CPU TIME: 423.012220 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080151 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.600141 s ] [ CPU TIME: 423.110777 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.601368 s ] [ CPU TIME: 423.187484 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.601642 s ] [ CPU TIME: 423.207346 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 + +.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.601937 s ] [ CPU TIME: 423.228053 s ] <<<<< .. + +* Energy of state 1 -153.6429632831315 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080555 GB ] [ VIRT MEM : 7.808743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.602951 s ] [ CPU TIME: 423.299076 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102123 GB ] [ VIRT MEM : 7.832264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.649581 s ] [ CPU TIME: 426.556696 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102371 GB ] [ VIRT MEM : 7.836750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.650642 s ] [ CPU TIME: 426.631863 s ] <<<<< .. + +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.678161 s ] [ CPU TIME: 428.563407 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109226 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.679115 s ] [ CPU TIME: 428.630723 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109665 GB ] [ VIRT MEM : 7.845146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.679973 s ] [ CPU TIME: 428.690243 s ] <<<<< .. + +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.848145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.689482 s ] [ CPU TIME: 429.321059 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 661 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.698563 s ] [ CPU TIME: 429.956817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.109879 GB ] [ VIRT MEM : 7.851143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.698810 s ] [ CPU TIME: 429.975017 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6429698247 0.000004 0.378E-02 -153.5668743201 1.000065 0.164E+02 + 2 -153.6463914294 0.000001 0.238E-03 -153.5185607787 0.002084 0.265E+00 + 3 -153.6466469425 0.000001 0.350E-04 -153.5450099890 0.000089 0.707E-02 + 4 -153.6466977380 0.000000 0.573E-05 -153.5472893340 0.000016 0.387E-03 + 5 -153.6467059354 0.000000 0.117E-05 -153.5477155567 0.000006 0.149E-03 + 6 -153.6467072135 0.000000 0.215E-06 -153.5477951313 0.000003 0.519E-04 + 7 -153.6467074991 0.000000 0.389E-07 -153.5478046670 0.000001 0.288E-05 + 8 -153.6467075411 0.000000 0.544E-08 -153.5478081575 0.000001 0.348E-05 + 9 -153.6467075482 0.000000 0.141E-08 -153.5478093372 0.000000 0.563E-06 + 10 -153.6467075498 0.000000 0.236E-09 -153.5478096410 0.000000 0.535E-06 + 11 -153.6467075501 0.000000 0.512E-10 -153.5478097349 0.000000 0.232E-07 + 12 -153.6467075502 0.000000 0.133E-10 -153.5478097613 0.000000 0.265E-07 + 13 -153.6467075502 0.000000 0.430E-11 -153.5478097711 0.000000 0.252E-08 + 14 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09 + 1 -153.6467075502 0.000000 0.157E-11 -153.5478097736 0.000000 0.649E-09 + 2 -153.6467075502 0.000000 0.516E-12 -153.5478097742 0.000000 0.214E-09 + 3 -153.6467075502 0.000000 0.270E-12 -153.5478097745 0.000000 0.206E-09 + 4 -153.6467075502 0.000000 0.783E-13 -153.5478097746 0.000000 0.193E-09 + 5 -153.6467075502 0.000000 0.265E-13 -153.5478097747 0.000000 0.111E-08 + 6 -153.6467075502 0.000000 0.783E-14 -153.5478097747 0.000000 0.310E-09 + 7 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.355054 s ] [ CPU TIME: 476.352322 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.118027 GB ] [ VIRT MEM : 7.867435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.355360 s ] [ CPU TIME: 476.375128 s ] <<<<< .. + +* Energy of state 1 -153.6467075501973 +* S^2 of state 1 0.1614140156747442E-14 +* Energy of state 2 -153.5478097747097 +* S^2 of state 2 0.4187566424583713E-10 + N_det = 1321 + ****************************** + Energies of the states: + 1 -153.646707550197 + 2 -153.547809774710 + ****************************** + Excitation energies + 2 9.889777548767142E-002 +* Saved determinants 1321 +Wall time: 0:00:09 + diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fci.out new file mode 100644 index 0000000..598e717 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fci.out @@ -0,0 +1,3898 @@ +Date: 23/01/2021 11:29:15 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.60:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015665 s ] [ CPU TIME: 2.936610 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017650 s ] [ CPU TIME: 3.046039 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023333 s ] [ CPU TIME: 3.360442 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027855 s ] [ CPU TIME: 3.613787 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039021 s ] [ CPU TIME: 4.207271 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042393 s ] [ CPU TIME: 4.407172 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047009 s ] [ CPU TIME: 4.674966 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051035 s ] [ CPU TIME: 4.923452 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066323 s ] [ CPU TIME: 5.913587 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067786 s ] [ CPU TIME: 6.010378 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021328 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298386 s ] [ CPU TIME: 20.190400 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021469 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300823 s ] [ CPU TIME: 20.353762 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303546 s ] [ CPU TIME: 20.535695 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.305507 s ] [ CPU TIME: 20.667213 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 92.2457740000000 s + wall time : 1.58897113800049 s ( x 58.0537756752959 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072903 GB ] [ VIRT MEM : 5.167801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.684332 s ] [ CPU TIME: 99.760831 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 73.80952 % in 2.55050587654114 s 20.1872367858887 MB + Molecular integrals provided: + Size of MO map 52.0500869750977 MB + Number of MO integrals: 2806263 + cpu time : 233.995672000000 s + wall time : 3.40866184234619 s ( x 68.6473703824314 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.496967 GB ] [ VIRT MEM : 5.674435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.067799 s ] [ CPU TIME: 332.425630 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.496967 GB ] [ VIRT MEM : 5.674435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.069639 s ] [ CPU TIME: 332.556046 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498516 GB ] [ VIRT MEM : 5.675934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.112799 s ] [ CPU TIME: 335.478263 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498516 GB ] [ VIRT MEM : 5.675934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.113377 s ] [ CPU TIME: 335.519733 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501541 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.132092 s ] [ CPU TIME: 336.530514 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.501625 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.153212 s ] [ CPU TIME: 337.968517 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501625 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.153813 s ] [ CPU TIME: 338.011455 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.502125 GB ] [ VIRT MEM : 5.681908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.155302 s ] [ CPU TIME: 338.108059 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.159550 s ] [ CPU TIME: 338.392361 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.160184 s ] [ CPU TIME: 338.436233 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.161550 s ] [ CPU TIME: 338.531793 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.162193 s ] [ CPU TIME: 338.575699 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526333 GB ] [ VIRT MEM : 5.721745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.189001 s ] [ CPU TIME: 340.407891 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526333 GB ] [ VIRT MEM : 5.721745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.190286 s ] [ CPU TIME: 340.497036 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529274 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.215625 s ] [ CPU TIME: 341.298741 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529274 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.216267 s ] [ CPU TIME: 341.343666 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529724 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.219216 s ] [ CPU TIME: 341.548321 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529724 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.220954 s ] [ CPU TIME: 341.669339 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.656034 s ] [ CPU TIME: 372.800070 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.656646 s ] [ CPU TIME: 372.844353 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.657628 s ] [ CPU TIME: 372.914322 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.658853 s ] [ CPU TIME: 373.001422 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.659124 s ] [ CPU TIME: 373.021419 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.924133 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.659763 s ] [ CPU TIME: 373.066510 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930431 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.668956 s ] [ CPU TIME: 373.723941 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930431 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.669583 s ] [ CPU TIME: 373.769048 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.670532 s ] [ CPU TIME: 373.828444 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.671747 s ] [ CPU TIME: 373.914859 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.673197 s ] [ CPU TIME: 374.017332 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.673864 s ] [ CPU TIME: 374.065875 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.674849 s ] [ CPU TIME: 374.135855 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.675458 s ] [ CPU TIME: 374.179067 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.675738 s ] [ CPU TIME: 374.199858 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6462257840 0.000000 0.112E-21 -153.5471666467 0.000000 0.596E-11 + 2 -153.6462257840 0.000000 0.112E-21 -153.5471666467 0.000000 0.452E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.934048 GB ] [ VIRT MEM : 7.679420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.718099 s ] [ CPU TIME: 377.198212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934048 GB ] [ VIRT MEM : 7.679420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.719268 s ] [ CPU TIME: 377.280186 s ] <<<<< .. + +* Energy of state 1 -153.6462257839759 +* S^2 of state 1 0.3267780366093401E-26 +* Energy of state 2 -153.5471666467051 +* S^2 of state 2 0.3582654749635338E-11 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.792398 s ] [ CPU TIME: 381.534662 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.235276 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793263 s ] [ CPU TIME: 381.595636 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.794975 s ] [ CPU TIME: 381.716939 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795507 s ] [ CPU TIME: 381.754401 s ] <<<<< .. + +* Number of generators 217 + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795781 s ] [ CPU TIME: 381.774174 s ] <<<<< .. + +* Number of selectors 217 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6462257839759 +* PT2 Energy denominator -153.5471666467051 + +.. >>>>> [ RES MEM : 0.939419 GB ] [ VIRT MEM : 7.687145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.804983 s ] [ CPU TIME: 382.423273 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.939419 GB ] [ VIRT MEM : 7.687145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.805324 s ] [ CPU TIME: 382.447704 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2135611798614263E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942158 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.833506 s ] [ CPU TIME: 383.788146 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.942398 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.011855 s ] [ CPU TIME: 396.051748 s ] <<<<< .. + +* Number of generators 216 + +.. >>>>> [ RES MEM : 0.942398 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.012136 s ] [ CPU TIME: 396.072539 s ] <<<<< .. + +* Number of selectors 216 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 216 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136674642562866E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 215 -154.1364155453 0.00 1.5447462800 0.2821639579 0.6069 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.235276 + +.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.640329 s ] [ CPU TIME: 437.940026 s ] <<<<< .. + +* Number of generators 217 + +.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.640681 s ] [ CPU TIME: 437.965637 s ] <<<<< .. + +* Number of selectors 217 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.045557 0.9564279 + # Total weight 1.045557 2.137880 +* Correlation ratio 0.2110795282784798E-10 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64622578 -153.54716665 +# Excit. (au) 0.00000000 0.09905914 +# Excit. (eV) 0.00000000 2.69553748 +# PT2 -0.62880538 ************** -0.58924890 0.00000000 +# rPT2 -0.46992604 ************** -0.45957375 0.00000000 +# +# E+PT2 -154.27503116 ************** -154.13641555 0.00000000 +# E+rPT2 -154.11615182 ************** -154.00674040 0.00000000 +# Excit. (au) 0.00000000 ************** 0.13861562 ************** +# Excit. (eV) 0.00000000 ************** 3.77192451 ************** +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 3.267780366093401E-027 + E = -153.646225783976 + Variance = 1.57968143167477 + PT norm = 0.581458819900628 + PT2 = -0.628805377431773 + rPT2 = -0.469926035551640 + E+PT2 = -154.275031161408 +/- 3.402823466385289E+038 + E+rPT2 = -154.116151819528 +/- 2.543037001005975E+038 + + * State 2 + < S^2 > = 3.582654749635338E-012 + E = -153.547166646705 + Variance = 1.54474627996942 + PT norm = 0.531191074732727 + PT2 = -0.589248898572675 + rPT2 = -0.459573750262754 + E+PT2 = -154.136415545278 +/- 0.000000000000000E+000 + E+rPT2 = -154.006740396968 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.905913727084226E-002 2.69553747522267 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.138615616129940 3.77192451119110 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.109411422559731 2.97723761636259 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.643848 s ] [ CPU TIME: 438.185804 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.267001261235 + Vee = 149.258386778108 + Vecp = 0.000000000000000E+000 + T = 153.523816919110 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.321084107750 + Vee = 148.558995157607 + Vecp = 0.000000000000000E+000 + T = 153.376350523398 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.671913 s ] [ CPU TIME: 440.111247 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.674893 s ] [ CPU TIME: 440.306239 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.677770 s ] [ CPU TIME: 440.499085 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.694045 s ] [ CPU TIME: 441.603071 s ] <<<<< .. + +* Number of unique alpha determinants 1024 +* Number of unique beta determinants 1024 + +.. >>>>> [ RES MEM : 0.973434 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.724353 s ] [ CPU TIME: 443.739370 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3207 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7402766495943069E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6462537930 0.000023 0.131E+00 -153.5472467223 0.000068 0.839E-01 + 2 -153.7607369970 0.000178 0.490E-02 -153.6413767311 0.000052 0.137E-01 + 3 -153.7657772295 0.000051 0.261E-03 -153.6452158987 0.000008 0.364E-03 + 4 -153.7660678261 0.000013 0.181E-04 -153.6454815493 0.000021 0.123E-04 + 5 -153.7660871261 0.000002 0.259E-05 -153.6454915287 0.000015 0.746E-05 + 6 -153.7660903718 0.000000 0.185E-06 -153.6454914870 0.000003 0.327E-05 + 7 -153.7660905629 0.000000 0.588E-08 -153.6454916153 0.000000 0.514E-07 + 8 -153.7660905688 0.000000 0.219E-09 -153.6454916538 0.000000 0.519E-08 + 9 -153.7660905690 0.000000 0.155E-10 -153.6454916587 0.000000 0.434E-09 + 10 -153.7660905690 0.000000 0.462E-12 -153.6454916591 0.000000 0.338E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.981945 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.949014 s ] [ CPU TIME: 459.810118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.981945 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.949359 s ] [ CPU TIME: 459.834796 s ] <<<<< .. + +* Energy of state 1 -153.7660905690448 +* S^2 of state 1 0.4440467187705002E-11 +* Energy of state 2 -153.6454916590590 +* S^2 of state 2 0.1095475861376163E-09 +* Saved determinants 3207 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.045557 0.9564279 + # Total weight 1.045557 1.943650 + +.. >>>>> [ RES MEM : 0.982838 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.103319 s ] [ CPU TIME: 468.239754 s ] <<<<< .. + +* Number of generators 2292 + +.. >>>>> [ RES MEM : 0.982838 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.103612 s ] [ CPU TIME: 468.261563 s ] <<<<< .. + +* Number of selectors 2292 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7660905690448 +* PT2 Energy denominator -153.6454916590590 + +.. >>>>> [ RES MEM : 0.983337 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.117734 s ] [ CPU TIME: 469.261101 s ] <<<<< .. + +* Number of generators 760 + +.. >>>>> [ RES MEM : 0.983337 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.118017 s ] [ CPU TIME: 469.281956 s ] <<<<< .. + +* Number of selectors 760 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 760 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4202563762664795E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0951291420 0.124 1.0581680256 0.1211313811 2.9544 + 751 -154.2054805328 0.00 1.3565944657 0.1662244817 3.0730 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.023636 GB ] [ VIRT MEM : 7.767563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.214593 s ] [ CPU TIME: 685.560085 s ] <<<<< .. + +* Number of generators 1539 + +.. >>>>> [ RES MEM : 1.023636 GB ] [ VIRT MEM : 7.767563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.214873 s ] [ CPU TIME: 685.580814 s ] <<<<< .. + +* Number of selectors 1539 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 +* Number of tasks 1539 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4206551808863878E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0817555526 0.458E-03 1.3339760609 0.1689197088 1.1548 +========== ================= =========== =============== =============== ================= + n_d = 4535 + Using pt2-matching weight in selection + # PT2 weight 1.045557 0.9564279 + # Total weight 1.045557 1.943650 + +.. >>>>> [ RES MEM : 1.029175 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.560286 s ] [ CPU TIME: 778.377502 s ] <<<<< .. + +* Number of generators 2292 + +.. >>>>> [ RES MEM : 1.029175 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.560574 s ] [ CPU TIME: 778.399320 s ] <<<<< .. + +* Number of selectors 2292 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.066206 0.9379049 + # Total weight 1.066206 1.906007 +* Correlation ratio 0.2413575009205057 + +Summary at N_det = 3207 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76609057 -153.64549166 +# Excit. (au) 0.00000000 0.12059891 +# Excit. (eV) 0.00000000 3.28166477 +# PT2 -0.43938996 0.00000000 -0.43609504 0.00019967 +# rPT2 -0.37676277 0.00000000 -0.37309655 0.00017082 +# +# E+PT2 -154.20548053 0.00000000 -154.08158670 0.00019967 +# E+rPT2 -154.14285334 0.00000000 -154.01858821 0.00017082 +# Excit. (au) 0.00000000 0.00000000 0.12389383 0.00019967 +# Excit. (eV) 0.00000000 0.00000000 3.37132416 0.00543316 +# ============ ============================= ============================= + + N_det = 3207 + N_states = 2 + N_sop = 1031 + + * State 1 + < S^2 > = 4.440467187705002E-012 + E = -153.766090569045 + Variance = 1.35659446568441 + PT norm = 0.407706367027951 + PT2 = -0.439389963740846 + rPT2 = -0.376762767914672 + E+PT2 = -154.205480532786 +/- 0.000000000000000E+000 + E+rPT2 = -154.142853336959 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.095475861376163E-010 + E = -153.645491659059 + Variance = 1.33358491480847 + PT norm = 0.410917340553178 + PT2 = -0.436095043369156 + rPT2 = -0.373096549093074 + E+PT2 = -154.081586702428 +/- 1.996650296365193E-004 + E+rPT2 = -154.018588208152 +/- 1.708213259119575E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120598909985802 3.28166477413305 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.123893830357492 3.37132415926863 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124265128807394 3.38142770866124 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.632896846869 + Vee = 149.259799153540 + Vecp = 0.000000000000000E+000 + T = 153.768435344244 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.220895577803 + Vee = 148.261785550102 + Vecp = 0.000000000000000E+000 + T = 153.475046588602 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4699 -154.25083729 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4596 -154.06970431 0.18113298 4.92888126 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1923 +* Number of unique beta determinants 1923 + +.. >>>>> [ RES MEM : 1.031464 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.650930 s ] [ CPU TIME: 784.780325 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7748 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1608084142208099E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7661093321 0.000015 0.346E-01 -153.6456173254 0.000105 0.309E-01 + 2 -153.8341964948 0.000008 0.337E-02 -153.7031247211 0.000012 0.405E-02 + 3 -153.8354104217 0.000001 0.189E-03 -153.7041432469 0.000002 0.291E-03 + 4 -153.8355645618 0.000000 0.971E-05 -153.7043170654 0.000001 0.167E-04 + 5 -153.8355764246 0.000000 0.644E-06 -153.7043328592 0.000000 0.628E-06 + 6 -153.8355773242 0.000000 0.805E-07 -153.7043335170 0.000000 0.668E-07 + 7 -153.8355774216 0.000000 0.359E-08 -153.7043335463 0.000000 0.432E-08 + 8 -153.8355774261 0.000000 0.131E-09 -153.7043335484 0.000000 0.168E-09 + 9 -153.8355774263 0.000000 0.943E-11 -153.7043335485 0.000000 0.997E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.041828 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.910971 s ] [ CPU TIME: 803.196133 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.040665 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.911480 s ] [ CPU TIME: 803.233012 s ] <<<<< .. + +* Energy of state 1 -153.8355774262857 +* S^2 of state 1 0.4387190974030528E-10 +* Energy of state 2 -153.7043335485160 +* S^2 of state 2 0.2357513094451535E-10 +* Saved determinants 7748 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.066206 0.9379049 + # Total weight 1.066206 1.890080 + +.. >>>>> [ RES MEM : 1.040668 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.189304 s ] [ CPU TIME: 816.732963 s ] <<<<< .. + +* Number of generators 6780 + +.. >>>>> [ RES MEM : 1.040668 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.189597 s ] [ CPU TIME: 816.754438 s ] <<<<< .. + +* Number of selectors 6780 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8355774262857 +* PT2 Energy denominator -153.7043335485160 + +.. >>>>> [ RES MEM : 1.039974 GB ] [ VIRT MEM : 7.776730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.204279 s ] [ CPU TIME: 817.791480 s ] <<<<< .. + +* Number of generators 2194 + +.. >>>>> [ RES MEM : 1.039974 GB ] [ VIRT MEM : 7.776730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.204553 s ] [ CPU TIME: 817.811519 s ] <<<<< .. + +* Number of selectors 2194 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 2194 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9177479289472103E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1883623877 0.512E-03 1.1842754968 0.1214837939 4.1321 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.167496 GB ] [ VIRT MEM : 7.895382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.541725 s ] [ CPU TIME: 1115.356030 s ] <<<<< .. + +* Number of generators 4597 + +.. >>>>> [ RES MEM : 1.167496 GB ] [ VIRT MEM : 7.895382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.542137 s ] [ CPU TIME: 1115.386423 s ] <<<<< .. + +* Number of selectors 4597 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 4597 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9189397167414427E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0667031682 0.764E-03 1.1932668741 0.1283457110 2.3407 + 23 -154.0668835644 0.942E-04 1.1923824117 0.1284638729 3.4437 +========== ================= =========== =============== =============== ================= + n_d = 10957 + Using pt2-matching weight in selection + # PT2 weight 1.066206 0.9379049 + # Total weight 1.066206 1.890080 + +.. >>>>> [ RES MEM : 1.172588 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.310831 s ] [ CPU TIME: 1375.360757 s ] <<<<< .. + +* Number of generators 6780 + +.. >>>>> [ RES MEM : 1.172588 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.311123 s ] [ CPU TIME: 1375.382470 s ] <<<<< .. + +* Number of selectors 6780 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.022195 0.9782870 + # Total weight 1.022195 1.971459 +* Correlation ratio 0.3757942471664020 + +Summary at N_det = 7748 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.83557743 -153.70433355 +# Excit. (au) 0.00000000 0.13124388 +# Excit. (eV) 0.00000000 3.57132921 +# PT2 -0.35274109 0.00000549 -0.36247720 0.00007397 +# rPT2 -0.31451888 0.00000489 -0.32121870 0.00006555 +# +# E+PT2 -154.18831852 0.00000549 -154.06681075 0.00007397 +# E+rPT2 -154.15009630 0.00000489 -154.02555225 0.00006555 +# Excit. (au) 0.00000000 0.00000776 0.12150778 0.00007417 +# Excit. (eV) 0.00000000 0.00021123 3.30639626 0.00201840 +# ============ ============================= ============================= + + N_det = 7748 + N_states = 2 + N_sop = 1683 + + * State 1 + < S^2 > = 4.387190974030528E-011 + E = -153.835577426286 + Variance = 1.18298322538312 + PT norm = 0.348605778457394 + PT2 = -0.352741094045824 + rPT2 = -0.314518876581238 + E+PT2 = -154.188318520332 +/- 5.489081873716366E-006 + E+rPT2 = -154.150096302867 +/- 4.894297527351404E-006 + + * State 2 + < S^2 > = 2.357513094451535E-011 + E = -153.704333548516 + Variance = 1.19210518022883 + PT norm = 0.358390350876580 + PT2 = -0.362477196741128 + rPT2 = -0.321218696916294 + E+PT2 = -154.066810745257 +/- 7.397144884643333E-005 + E+rPT2 = -154.025552245432 +/- 6.555174400234358E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.131243877769748 3.57132921473596 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.121507775074443 3.30639626255352 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124544057434690 3.38901774617320 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.734055548087 + Vee = 149.213120258489 + Vecp = 0.000000000000000E+000 + T = 153.846786083272 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.367676513359 + Vee = 148.227886699285 + Vecp = 0.000000000000000E+000 + T = 153.596884485518 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3768 -154.18669507 + -0.4699 -154.22298322 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3731 -154.06867236 0.11802271 3.21156267 + -0.4596 -154.06929830 0.15368493 4.18198147 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3852 +* Number of unique beta determinants 3852 + +.. >>>>> [ RES MEM : 1.176922 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.435388 s ] [ CPU TIME: 1384.128921 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18711 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3631857410073280E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8355827505 0.000004 0.311E-01 -153.7043402688 0.000005 0.318E-01 + 2 -153.9108135412 0.000004 0.316E-02 -153.7747212698 0.000006 0.367E-02 + 3 -153.9121265923 0.000001 0.155E-03 -153.7759375541 0.000001 0.206E-03 + 4 -153.9122948410 0.000001 0.734E-05 -153.7761153362 0.000000 0.757E-05 + 5 -153.9123052362 0.000000 0.405E-06 -153.7761255417 0.000000 0.276E-06 + 6 -153.9123058819 0.000000 0.364E-07 -153.7761259297 0.000000 0.162E-07 + 7 -153.9123059405 0.000000 0.217E-08 -153.7761259481 0.000000 0.112E-08 + 8 -153.9123059440 0.000000 0.111E-09 -153.7761259490 0.000000 0.873E-10 + 9 -153.9123059442 0.000000 0.427E-11 -153.7761259491 0.000000 0.427E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.208225 GB ] [ VIRT MEM : 8.256138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.087599 s ] [ CPU TIME: 1430.888883 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.200008 GB ] [ VIRT MEM : 8.243153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.089051 s ] [ CPU TIME: 1430.994032 s ] <<<<< .. + +* Energy of state 1 -153.9123059441565 +* S^2 of state 1 0.1264553621827718E-10 +* Energy of state 2 -153.7761259490733 +* S^2 of state 2 0.8898238469419805E-11 +* Saved determinants 18711 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.022195 0.9782870 + # Total weight 1.022195 1.967841 + +.. >>>>> [ RES MEM : 1.206768 GB ] [ VIRT MEM : 8.244904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.714875 s ] [ CPU TIME: 1464.440653 s ] <<<<< .. + +* Number of generators 17654 + +.. >>>>> [ RES MEM : 1.206768 GB ] [ VIRT MEM : 8.244904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.715216 s ] [ CPU TIME: 1464.465714 s ] <<<<< .. + +* Number of selectors 17654 +* Number of comb teeth 88 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9123059441565 +* PT2 Energy denominator -153.7761259490733 + +.. >>>>> [ RES MEM : 1.206116 GB ] [ VIRT MEM : 8.236111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.734281 s ] [ CPU TIME: 1465.833521 s ] <<<<< .. + +* Number of generators 5443 + +.. >>>>> [ RES MEM : 1.206116 GB ] [ VIRT MEM : 8.236111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.734565 s ] [ CPU TIME: 1465.854682 s ] <<<<< .. + +* Number of selectors 5443 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* Number of tasks 5443 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2118666269257665 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1802229610 0.164E-03 0.9787584519 0.0845273484 6.9178 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.447269 GB ] [ VIRT MEM : 8.420792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.913424 s ] [ CPU TIME: 1960.387958 s ] <<<<< .. + +* Number of generators 12243 + +.. >>>>> [ RES MEM : 1.447269 GB ] [ VIRT MEM : 8.420792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.913736 s ] [ CPU TIME: 1960.411679 s ] <<<<< .. + +* Number of selectors 12243 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 12533 +* Number of fragmented tasks 290 +* Number of threads for PT2 72 +* Memory (Gb) 0.2122415177896619 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0580053582 0.939E-03 1.0153914359 0.0902396422 2.6353 + 9 -154.0577589866 0.314E-03 1.0129734413 0.0902561600 3.7974 +========== ================= =========== =============== =============== ================= + n_d = 26461 + Using pt2-matching weight in selection + # PT2 weight 1.022195 0.9782870 + # Total weight 1.022195 1.967841 + +.. >>>>> [ RES MEM : 1.446522 GB ] [ VIRT MEM : 8.420956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.591814 s ] [ CPU TIME: 2288.972618 s ] <<<<< .. + +* Number of generators 17654 + +.. >>>>> [ RES MEM : 1.446522 GB ] [ VIRT MEM : 8.420956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.592102 s ] [ CPU TIME: 2288.995378 s ] <<<<< .. + +* Number of selectors 17654 +* Number of comb teeth 88 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.9010397 1.109829 + # Total weight 0.9010397 2.232440 +* Correlation ratio 0.5176523735069060 + +Summary at N_det = 18711 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91230594 -153.77612595 +# Excit. (au) 0.00000000 0.13618000 +# Excit. (eV) 0.00000000 3.70564786 +# PT2 -0.26892955 0.00006783 -0.28156549 0.00020652 +# rPT2 -0.24793305 0.00006253 -0.25826044 0.00018942 +# +# E+PT2 -154.18123549 0.00006783 -154.05769143 0.00020652 +# E+rPT2 -154.16023900 0.00006253 -154.03438639 0.00018942 +# Excit. (au) 0.00000000 0.00009592 0.12354406 0.00021737 +# Excit. (eV) 0.00000000 0.00261012 3.36180640 0.00591494 +# ============ ============================= ============================= + + N_det = 18711 + N_states = 2 + N_sop = 3085 + + * State 1 + < S^2 > = 1.264553621827718E-011 + E = -153.912305944156 + Variance = 0.985039157316027 + PT norm = 0.291008852070454 + PT2 = -0.268929549980220 + rPT2 = -0.247933053711877 + E+PT2 = -154.181235494137 +/- 6.782568635793636E-005 + E+rPT2 = -154.160238997868 +/- 6.253024087558983E-005 + + * State 2 + < S^2 > = 8.898238469419805E-012 + E = -153.776125949073 + Variance = 1.01271129285570 + PT norm = 0.300397310950004 + PT2 = -0.281565485650846 + rPT2 = -0.258260439506924 + E+PT2 = -154.057691434724 +/- 2.065171472796738E-004 + E+rPT2 = -154.034386388580 +/- 1.894238176915717E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.136179995083126 3.70564786081830 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.123544059412500 3.36180640335087 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.125852609288074 3.42462526968135 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.742965425202 + Vee = 149.094044063098 + Vecp = 0.000000000000000E+000 + T = 153.898043637907 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.320840386726 + Vee = 148.056437523118 + Vecp = 0.000000000000000E+000 + T = 153.649705134494 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3145 -154.19800544 + -0.3768 -154.19337525 + -0.4699 -154.21118734 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3212 -154.07062484 0.12738060 3.46620394 + -0.3731 -154.06988870 0.12348655 3.36024149 + -0.4596 -154.06971068 0.14147666 3.84977764 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7926 +* Number of unique beta determinants 7926 + +.. >>>>> [ RES MEM : 1.453976 GB ] [ VIRT MEM : 8.424866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.050167 s ] [ CPU TIME: 2321.505755 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 45173 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8344779536128044E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9123106050 0.000003 0.290E-01 -153.7761322330 0.000004 0.296E-01 + 2 -153.9912799247 0.000003 0.245E-02 -153.8559032961 0.000005 0.271E-02 + 3 -153.9925334848 0.000001 0.146E-03 -153.8571352082 0.000001 0.181E-03 + 4 -153.9927054840 0.000000 0.832E-05 -153.8573148265 0.000000 0.937E-05 + 5 -153.9927195117 0.000000 0.383E-06 -153.8573276712 0.000000 0.366E-06 + 6 -153.9927202335 0.000000 0.204E-07 -153.8573283214 0.000000 0.158E-07 + 7 -153.9927202696 0.000000 0.120E-08 -153.8573283471 0.000000 0.757E-09 + 8 -153.9927202717 0.000000 0.600E-10 -153.8573283483 0.000000 0.486E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.502151 GB ] [ VIRT MEM : 8.493404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.939333 s ] [ CPU TIME: 2455.194151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.483963 GB ] [ VIRT MEM : 8.462635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.941953 s ] [ CPU TIME: 2455.380439 s ] <<<<< .. + +* Energy of state 1 -153.9927202717030 +* S^2 of state 1 0.1130753106367050E-09 +* Energy of state 2 -153.8573283482656 +* S^2 of state 2 0.7277945499000900E-10 +* Saved determinants 45173 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9010397 1.109829 + # Total weight 0.9010397 2.230828 + +.. >>>>> [ RES MEM : 1.464085 GB ] [ VIRT MEM : 8.439415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.833276 s ] [ CPU TIME: 2492.989145 s ] <<<<< .. + +* Number of generators 43825 + +.. >>>>> [ RES MEM : 1.464085 GB ] [ VIRT MEM : 8.439415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.833666 s ] [ CPU TIME: 2493.017815 s ] <<<<< .. + +* Number of selectors 43825 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -153.9927202717030 +* PT2 Energy denominator -153.8573283482656 + +.. >>>>> [ RES MEM : 1.476742 GB ] [ VIRT MEM : 8.450218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.868513 s ] [ CPU TIME: 2495.519330 s ] <<<<< .. + +* Number of generators 12490 + +.. >>>>> [ RES MEM : 1.476742 GB ] [ VIRT MEM : 8.450218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.868881 s ] [ CPU TIME: 2495.546508 s ] <<<<< .. + +* Number of selectors 12490 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 12854 +* Number of fragmented tasks 364 +* Number of threads for PT2 72 +* Memory (Gb) 0.5017368879169226 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1807617317 0.289E-03 0.7638377498 0.0532739026 6.3040 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.903965 GB ] [ VIRT MEM : 8.742535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.839733 s ] [ CPU TIME: 2979.731839 s ] <<<<< .. + +* Number of generators 31417 + +.. >>>>> [ RES MEM : 1.903965 GB ] [ VIRT MEM : 8.742535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.840086 s ] [ CPU TIME: 2979.757331 s ] <<<<< .. + +* Number of selectors 31417 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 37481 +* Number of fragmented tasks 5228 +* Number of threads for PT2 72 +* Memory (Gb) 0.5027493521198630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0556830538 0.130E-02 0.7843990994 0.0576078914 3.0198 + 6 -154.0562254003 0.680E-03 0.7872073815 0.0577037233 5.2330 + 10 -154.0569550834 0.524E-03 0.7910775033 0.0578380540 7.2087 + 14 -154.0568536796 0.390E-03 0.7912346238 0.0577886362 8.6646 +========== ================= =========== =============== =============== ================= + n_d = 63884 + Using pt2-matching weight in selection + # PT2 weight 0.9010397 1.109829 + # Total weight 0.9010397 2.230828 + +.. >>>>> [ RES MEM : 1.875599 GB ] [ VIRT MEM : 8.712364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.760619 s ] [ CPU TIME: 3679.380978 s ] <<<<< .. + +* Number of generators 43825 + +.. >>>>> [ RES MEM : 1.875599 GB ] [ VIRT MEM : 8.712364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.761004 s ] [ CPU TIME: 3679.409218 s ] <<<<< .. + +* Number of selectors 43825 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.7951775 1.257581 + # Total weight 0.7951775 2.527819 +* Correlation ratio 0.6594669478689102 + +Summary at N_det = 45173 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99272027 -153.85732835 +# Excit. (au) 0.00000000 0.13539192 +# Excit. (eV) 0.00000000 3.68420333 +# PT2 -0.18847399 0.00020753 -0.19950015 0.00034417 +# rPT2 -0.17892152 0.00019701 -0.18860842 0.00032538 +# +# E+PT2 -154.18119426 0.00020753 -154.05682850 0.00034417 +# E+rPT2 -154.17164179 0.00019701 -154.04593677 0.00032538 +# Excit. (au) 0.00000000 0.00029349 0.12436576 0.00040190 +# Excit. (eV) 0.00000000 0.00798641 3.38416597 0.01093614 +# ============ ============================= ============================= + + N_det = 45173 + N_states = 2 + N_sop = 6102 + + * State 1 + < S^2 > = 1.130753106367050E-010 + E = -153.992720271703 + Variance = 0.765266306706979 + PT norm = 0.231060963944597 + PT2 = -0.188473986093388 + rPT2 = -0.178921515076666 + E+PT2 = -154.181194257796 +/- 2.075322452972101E-004 + E+rPT2 = -154.171641786780 +/- 1.970138400821027E-004 + + * State 2 + < S^2 > = 7.277945499000900E-011 + E = -153.857328348266 + Variance = 0.791665628684666 + PT norm = 0.240307832890494 + PT2 = -0.199500151339349 + rPT2 = -0.188608419749053 + E+PT2 = -154.056828499605 +/- 3.441662637084957E-004 + E+rPT2 = -154.045936768015 +/- 3.253764706101860E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.135391923437453 3.68420333068614 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.124365758191492 3.38416597474569 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.125705018765075 3.42060912541952 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.806382548977 + Vee = 149.009964150597 + Vecp = 0.000000000000000E+000 + T = 153.965126346636 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.388210629141 + Vee = 147.957842920213 + Vecp = 0.000000000000000E+000 + T = 153.734467580621 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2479 -154.20120502 + -0.3145 -154.19993491 + -0.3768 -154.19714595 + -0.4699 -154.20630370 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2583 -154.07721366 0.12399136 3.37397805 + -0.3212 -154.07470274 0.12523217 3.40774224 + -0.3731 -154.07330312 0.12384283 3.36993640 + -0.4596 -154.07214642 0.13415728 3.65060685 + =========== =================== =================== =================== + +* Number of unique beta determinants 16901 +* Number of unique alpha determinants 16901 + +.. >>>>> [ RES MEM : 1.671696 GB ] [ VIRT MEM : 8.499866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.483540 s ] [ CPU TIME: 3731.042823 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 109060 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1946884915232658 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9927215440 0.000001 0.203E-01 -153.8573315043 0.000002 0.236E-01 + 2 -154.0566335022 0.000002 0.122E-02 -153.9302491008 0.000003 0.143E-02 + 3 -154.0574155917 0.000000 0.964E-04 -153.9311596913 0.000001 0.117E-03 + 4 -154.0575251830 0.000000 0.372E-05 -153.9312771298 0.000000 0.433E-05 + 5 -154.0575320599 0.000000 0.228E-06 -153.9312826940 0.000000 0.253E-06 + 6 -154.0575325031 0.000000 0.121E-07 -153.9312831685 0.000000 0.411E-07 + 7 -154.0575325263 0.000000 0.607E-09 -153.9312832104 0.000000 0.172E-08 + 8 -154.0575325275 0.000000 0.390E-10 -153.9312832133 0.000000 0.114E-09 + 9 -154.0575325276 0.000000 0.229E-11 -153.9312832134 0.000000 0.940E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.770931 GB ] [ VIRT MEM : 8.549103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.331716 s ] [ CPU TIME: 4148.389600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.722301 GB ] [ VIRT MEM : 8.475853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.338689 s ] [ CPU TIME: 4148.885316 s ] <<<<< .. + +* Energy of state 1 -154.0575325275909 +* S^2 of state 1 0.4345441208812174E-11 +* Energy of state 2 -153.9312832133893 +* S^2 of state 2 0.2053233898764135E-10 +* Saved determinants 109060 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7951775 1.257581 + # Total weight 0.7951775 2.534471 + +.. >>>>> [ RES MEM : 1.669174 GB ] [ VIRT MEM : 8.419384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.139055 s ] [ CPU TIME: 4201.923209 s ] <<<<< .. + +* Number of generators 107054 + +.. >>>>> [ RES MEM : 1.669174 GB ] [ VIRT MEM : 8.419384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.139612 s ] [ CPU TIME: 4201.963169 s ] <<<<< .. + +* Number of selectors 107054 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.0575325275909 +* PT2 Energy denominator -153.9312832133893 + +.. >>>>> [ RES MEM : 1.675201 GB ] [ VIRT MEM : 8.424587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.227420 s ] [ CPU TIME: 4208.180839 s ] <<<<< .. + +* Number of generators 26562 + +.. >>>>> [ RES MEM : 1.675201 GB ] [ VIRT MEM : 8.424587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.227762 s ] [ CPU TIME: 4208.205970 s ] <<<<< .. + +* Number of selectors 26562 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 27520 +* Number of fragmented tasks 479 +* Number of threads for PT2 72 +* Memory (Gb) 1.201367287859321 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1848284888 0.974E-03 0.5645073146 0.0328385017 7.7867 + 14 -154.1849039445 0.174E-03 0.5674772878 0.0327708875 9.3566 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.070244 GB ] [ VIRT MEM : 8.515934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.206558 s ] [ CPU TIME: 4968.923884 s ] <<<<< .. + +* Number of generators 80699 + +.. >>>>> [ RES MEM : 2.070244 GB ] [ VIRT MEM : 8.515934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.206990 s ] [ CPU TIME: 4968.955882 s ] <<<<< .. + +* Number of selectors 80699 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 103107 +* Number of fragmented tasks 9512 +* Number of threads for PT2 72 +* Memory (Gb) 1.204273975379765 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0580189166 0.206E-02 0.5532437330 0.0333266691 5.9231 + 4 -154.0586147130 0.146E-02 0.5575943756 0.0334165321 7.6800 + 6 -154.0598294610 0.123E-02 0.5643810436 0.0336359560 9.8071 + 8 -154.0600738610 0.103E-02 0.5648254195 0.0337196340 10.8170 + 10 -154.0604905221 0.850E-03 0.5676858842 0.0337853841 12.8500 + 14 -154.0602353762 0.685E-03 0.5653630835 0.0337635069 14.1930 + 15 -154.0602668199 0.632E-03 0.5652245849 0.0337807778 15.6385 + 20 -154.0603278455 0.483E-03 0.5656380866 0.0337965296 17.2221 + 24 -154.0604396576 0.390E-03 0.5664548520 0.0338085978 18.4230 + 27 -154.0602881422 0.396E-03 0.5658711376 0.0337650325 21.0010 + 28 -154.0604413012 0.412E-03 0.5668000743 0.0337928655 22.2950 + 32 -154.0605173219 0.421E-03 0.5672271525 0.0338032465 23.9880 + 37 -154.0605459573 0.296E-03 0.5672922178 0.0338093968 25.0010 + 40 -154.0606717783 0.304E-03 0.5680675718 0.0338300077 26.1120 + 41 -154.0606678237 0.296E-03 0.5681086880 0.0338292985 27.2420 + 43 -154.0606166922 0.275E-03 0.5676416324 0.0338257723 28.3230 + 47 -154.0604484916 0.251E-03 0.5665932517 0.0338006105 30.4123 + 54 -154.0604510689 0.229E-03 0.5665385834 0.0337999111 31.8565 +========== ================= =========== =============== =============== ================= + n_d = 154234 + Using pt2-matching weight in selection + # PT2 weight 0.7951775 1.257581 + # Total weight 0.7951775 2.534471 + +.. >>>>> [ RES MEM : 2.461960 GB ] [ VIRT MEM : 8.896095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.354887 s ] [ CPU TIME: 7310.728250 s ] <<<<< .. + +* Number of generators 107054 + +.. >>>>> [ RES MEM : 2.461960 GB ] [ VIRT MEM : 8.896095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.355456 s ] [ CPU TIME: 7310.769349 s ] <<<<< .. + +* Number of selectors 107054 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 0.8099439 1.234653 + # Total weight 0.8099439 2.488265 +* Correlation ratio 0.7690475362110564 + +Summary at N_det = 109060 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.05753253 -153.93128321 +# Excit. (au) 0.00000000 0.12624931 +# Excit. (eV) 0.00000000 3.43542016 +# PT2 -0.12756713 0.00019172 -0.12922115 0.00019692 +# rPT2 -0.12351942 0.00018564 -0.12499529 0.00019048 +# +# E+PT2 -154.18509965 0.00019172 -154.06050436 0.00019692 +# E+rPT2 -154.18105195 0.00018564 -154.05627850 0.00019048 +# Excit. (au) 0.00000000 0.00027114 0.12459529 0.00027483 +# Excit. (eV) 0.00000000 0.00737805 3.39041185 0.00747861 +# ============ ============================= ============================= + + N_det = 109060 + N_states = 2 + N_sop = 12791 + + * State 1 + < S^2 > = 4.345441208812174E-012 + E = -154.057532527591 + Variance = 0.569610201887548 + PT norm = 0.181024294129745 + PT2 = -0.127567126332372 + rPT2 = -0.123519420244394 + E+PT2 = -154.185099653923 +/- 1.917236944342149E-004 + E+rPT2 = -154.181051947835 +/- 1.856402998522205E-004 + + * State 2 + < S^2 > = 2.053233898764135E-011 + E = -153.931283213389 + Variance = 0.566955269735327 + PT norm = 0.183869998746149 + PT2 = -0.129221150658878 + rPT2 = -0.124995287911146 + E+PT2 = -154.060504364048 +/- 1.969150201400224E-004 + E+rPT2 = -154.056278501300 +/- 1.904753943989132E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.126249314201573 3.43542016443212 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.124595289875066 3.39041185242918 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.124773446534846 3.39525974396273 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.853292308635 + Vee = 148.940330742475 + Vecp = 0.000000000000000E+000 + T = 154.016857258528 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.428925041544 + Vee = 147.852657092807 + Vecp = 0.000000000000000E+000 + T = 153.806412955307 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1789 -154.20203198 + -0.2479 -154.20165275 + -0.3145 -154.20084809 + -0.3768 -154.19904383 + -0.4699 -154.20437160 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1886 -154.07659927 0.12543271 3.41319910 + -0.2583 -154.07685286 0.12479989 3.39597919 + -0.3212 -154.07573328 0.12511481 3.40454876 + -0.3731 -154.07478998 0.12425385 3.38112089 + -0.4596 -154.07376847 0.13060313 3.55389350 + =========== =================== =================== =================== + +* Number of unique beta determinants 35609 +* Number of unique alpha determinants 35609 + +.. >>>>> [ RES MEM : 2.552418 GB ] [ VIRT MEM : 8.979256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.155400 s ] [ CPU TIME: 7511.234156 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 263298 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4545057788491249 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0575325454 0.000000 0.137E-01 -153.9312835689 0.000000 0.148E-01 + 2 -154.1004856821 0.000001 0.451E-03 -153.9770999260 0.000002 0.732E-03 + 3 -154.1009713327 0.000000 0.747E-04 -153.9778201354 0.000000 0.113E-03 + 4 -154.1010256415 0.000000 0.170E-05 -153.9779313665 0.000000 0.214E-04 + 5 -154.1010286382 0.000000 0.798E-07 -153.9779659622 0.000000 0.183E-05 + 6 -154.1010287753 0.000000 0.421E-08 -153.9779691876 0.000000 0.100E-06 + 7 -154.1010287831 0.000000 0.326E-09 -153.9779693657 0.000000 0.483E-08 + 8 -154.1010287837 0.000000 0.278E-10 -153.9779693742 0.000000 0.267E-09 + 9 -154.1010287837 0.000000 0.188E-11 -153.9779693747 0.000000 0.142E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.979706 GB ] [ VIRT MEM : 9.468956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.166874 s ] [ CPU TIME: 9069.759388 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.862022 GB ] [ VIRT MEM : 9.291702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.192341 s ] [ CPU TIME: 9071.589089 s ] <<<<< .. + +* Energy of state 1 -154.1010287836988 +* S^2 of state 1 0.1201238887177562E-11 +* Energy of state 2 -153.9779693747081 +* S^2 of state 2 0.9793441967603692E-11 +* Saved determinants 263298 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8099439 1.234653 + # Total weight 0.8099439 2.508876 + +.. >>>>> [ RES MEM : 2.701733 GB ] [ VIRT MEM : 9.125679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.258716 s ] [ CPU TIME: 9151.843374 s ] <<<<< .. + +* Number of generators 259908 + +.. >>>>> [ RES MEM : 2.701733 GB ] [ VIRT MEM : 9.125679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.259627 s ] [ CPU TIME: 9151.909154 s ] <<<<< .. + +* Number of selectors 259908 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* PT2 Energy denominator -154.1010287836988 +* PT2 Energy denominator -153.9779693747081 + +.. >>>>> [ RES MEM : 2.796227 GB ] [ VIRT MEM : 9.222855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.471269 s ] [ CPU TIME: 9167.108955 s ] <<<<< .. + +* Number of generators 59395 + +.. >>>>> [ RES MEM : 2.796227 GB ] [ VIRT MEM : 9.222855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.471684 s ] [ CPU TIME: 9167.139904 s ] <<<<< .. + +* Number of selectors 59395 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 69783 +* Number of fragmented tasks 8064 +* Number of threads for PT2 72 +* Memory (Gb) 2.890402971394360 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1877861060 0.169E-02 0.4291519231 0.0195402887 7.5889 + 6 -154.1892897120 0.130E-02 0.4388564129 0.0197672868 8.9153 + 8 -154.1896022417 0.109E-02 0.4413586242 0.0197926061 10.4498 + 9 -154.1897824258 0.979E-03 0.4426160610 0.0198140311 12.5048 + 11 -154.1902404660 0.840E-03 0.4447556183 0.0199158530 14.3764 + 17 -154.1906209105 0.588E-03 0.4484351001 0.0199536719 15.3837 + 19 -154.1904272158 0.466E-03 0.4475602134 0.0199086199 17.1191 + 20 -154.1904074311 0.442E-03 0.4477355549 0.0198930547 19.8442 + 27 -154.1902098016 0.365E-03 0.4457583646 0.0198847381 21.4608 + 30 -154.1900919986 0.339E-03 0.4451655274 0.0198601192 23.3571 + 32 -154.1900718107 0.286E-03 0.4448401806 0.0198645698 25.8698 + 39 -154.1900967639 0.251E-03 0.4453228432 0.0198590752 27.1769 + 42 -154.1901500363 0.236E-03 0.4456790050 0.0198704603 28.7528 + 43 -154.1901708423 0.231E-03 0.4458310247 0.0198719624 29.8114 + 47 -154.1902439537 0.234E-03 0.4465099332 0.0198785256 31.4671 + 51 -154.1901653508 0.207E-03 0.4461117184 0.0198608942 34.0539 + 58 -154.1899434300 0.191E-03 0.4447086079 0.0198239188 37.1718 + 69 -154.1898647325 0.161E-03 0.4441422673 0.0198145140 38.8265 + 78 -154.1898182782 0.146E-03 0.4439046037 0.0198046817 39.9156 + 80 -154.1898032791 0.140E-03 0.4438867153 0.0197987212 41.9750 + 81 -154.1898247293 0.140E-03 0.4440412385 0.0198020752 43.2261 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.274746 GB ] [ VIRT MEM : 9.675316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.344490 s ] [ CPU TIME: 12251.871462 s ] <<<<< .. + +* Number of generators 200898 + +.. >>>>> [ RES MEM : 3.274746 GB ] [ VIRT MEM : 9.675316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.345269 s ] [ CPU TIME: 12251.927106 s ] <<<<< .. + +* Number of selectors 200898 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* Number of tasks 255351 +* Number of fragmented tasks 14224 +* Number of threads for PT2 72 +* Memory (Gb) 2.897974232062698 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0676811189 0.256E-03 0.4438717317 0.0202817448 14.8903 + 5 -154.0668206433 0.704E-03 0.4394948795 0.0200927657 17.6743 + 6 -154.0670623812 0.618E-03 0.4407006270 0.0201428535 19.7259 + 7 -154.0671351330 0.523E-03 0.4402489047 0.0201818917 23.3057 + 10 -154.0671695076 0.404E-03 0.4429577998 0.0201053237 26.6384 + 12 -154.0673242237 0.358E-03 0.4433491039 0.0201646577 31.8683 + 17 -154.0675759642 0.278E-03 0.4437090320 0.0202551617 33.6313 + 19 -154.0674112945 0.273E-03 0.4431781677 0.0202110347 37.4484 + 22 -154.0675693304 0.328E-03 0.4446306316 0.0202259086 40.5383 + 23 -154.0674895094 0.324E-03 0.4444022492 0.0202031645 41.8193 + 27 -154.0673509531 0.287E-03 0.4432020577 0.0201942355 45.2733 + 28 -154.0674030353 0.281E-03 0.4432692640 0.0202155424 47.7978 + 30 -154.0673372147 0.266E-03 0.4430774202 0.0202013706 50.3903 + 33 -154.0673908905 0.254E-03 0.4431481886 0.0202214689 51.9963 + 35 -154.0673972767 0.230E-03 0.4430759363 0.0202243184 54.7507 + 36 -154.0674408781 0.228E-03 0.4433650190 0.0202302701 56.3203 + 40 -154.0673443996 0.215E-03 0.4430969531 0.0202000504 61.1514 + 43 -154.0672629164 0.206E-03 0.4422614759 0.0201926490 67.4414 + 54 -154.0670552590 0.183E-03 0.4414269106 0.0201385896 70.3033 + 55 -154.0670533242 0.180E-03 0.4413185871 0.0201403258 71.3923 + 58 -154.0670579471 0.187E-03 0.4413587487 0.0201409805 73.1642 + 62 -154.0671096462 0.180E-03 0.4415427485 0.0201531300 74.2263 + 65 -154.0670283390 0.169E-03 0.4407706551 0.0201490118 75.6148 + 68 -154.0669659937 0.167E-03 0.4403043572 0.0201395114 76.8589 + 69 -154.0669747695 0.164E-03 0.4403361804 0.0201423872 77.8757 + 73 -154.0670149551 0.161E-03 0.4405798900 0.0201510327 80.6627 + 77 -154.0670294642 0.155E-03 0.4406708456 0.0201533542 82.7533 + 78 -154.0670330027 0.144E-03 0.4407643701 0.0201498916 84.0393 +========== ================= =========== =============== =============== ================= + n_d = 372359 + Using pt2-matching weight in selection + # PT2 weight 0.8099439 1.234653 + # Total weight 0.8099439 2.508876 + +.. >>>>> [ RES MEM : 3.614704 GB ] [ VIRT MEM : 9.943874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.737931 s ] [ CPU TIME: 18300.572486 s ] <<<<< .. + +* Number of generators 259908 + +.. >>>>> [ RES MEM : 3.614704 GB ] [ VIRT MEM : 9.943874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.738815 s ] [ CPU TIME: 18300.635718 s ] <<<<< .. + +* Number of selectors 259908 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 + Using pt2-matching weight in selection + # PT2 weight 0.8741352 1.143988 + # Total weight 0.8741352 2.324639 +* Correlation ratio 0.8393138906977378 + +Summary at N_det = 263298 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10102878 -153.97796937 +# Excit. (au) 0.00000000 0.12305941 +# Excit. (eV) 0.00000000 3.34861839 +# PT2 -0.08879595 0.00014013 -0.08906363 0.00014447 +# rPT2 -0.08707174 0.00013741 -0.08730445 0.00014162 +# +# E+PT2 -154.18982473 0.00014013 -154.06703300 0.00014447 +# E+rPT2 -154.18810053 0.00013741 -154.06527383 0.00014162 +# Excit. (au) 0.00000000 0.00019817 0.12279173 0.00020126 +# Excit. (eV) 0.00000000 0.00539257 3.34133438 0.00547669 +# ============ ============================= ============================= + + N_det = 263298 + N_states = 2 + N_sop = 28695 + + * State 1 + < S^2 > = 1.201238887177562E-012 + E = -154.101028783699 + Variance = 0.444041238458715 + PT norm = 0.140719846627057 + PT2 = -8.879594558952225E-002 + rPT2 = -8.707174435694574E-002 + E+PT2 = -154.189824729288 +/- 1.401295104243536E-004 + E+rPT2 = -154.188100528056 +/- 1.374085362516035E-004 + + * State 2 + < S^2 > = 9.793441967603692E-012 + E = -153.977969374708 + Variance = 0.440764370106548 + PT norm = 0.141950313926134 + PT2 = -8.906362797092049E-002 + rPT2 = -8.730445271053432E-002 + E+PT2 = -154.067033002679 +/- 1.444685854092075E-004 + E+rPT2 = -154.065273827419 +/- 1.416150573512909E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.123059408990741 3.34861838849201 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122791726609343 3.34133437703789 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122826700637148 3.34228606918064 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.860687754558 + Vee = 148.876889632399 + Vecp = 0.000000000000000E+000 + T = 154.044197558420 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.556836294112 + Vee = 147.888468846344 + Vecp = 0.000000000000000E+000 + T = 153.851826293019 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1235 -154.20493925 + -0.1789 -154.20343138 + -0.2479 -154.20269127 + -0.3145 -154.20192516 + -0.3768 -154.20053640 + -0.4699 -154.20395798 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1250 -154.08610998 0.11882927 3.23351030 + -0.1886 -154.08094176 0.12248962 3.33311366 + -0.2583 -154.07963436 0.12305691 3.34855033 + -0.3212 -154.07832534 0.12359982 3.36332385 + -0.3731 -154.07732119 0.12321520 3.35285778 + -0.4596 -154.07619053 0.12776746 3.47673090 + =========== =================== =================== =================== + +* Number of unique beta determinants 77446 +* Number of unique alpha determinants 77446 + +.. >>>>> [ RES MEM : 3.434574 GB ] [ VIRT MEM : 9.722015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.031315 s ] [ CPU TIME: 18890.913638 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 635670 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.071939762681723 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1010288827 0.000000 0.404E-02 -153.9779694461 0.000000 0.427E-02 + 2 -154.1141683828 0.000000 0.215E-03 -153.9916072364 0.000001 0.763E-03 + 3 -154.1144138214 0.000000 0.279E-04 -153.9921459500 0.000000 0.112E-03 + 4 -154.1144543870 0.000000 0.836E-05 -153.9924718906 0.000000 0.118E-03 + 5 -154.1144635081 0.000000 0.388E-06 -153.9925930820 0.000000 0.330E-05 + 6 -154.1144641082 0.000000 0.420E-07 -153.9925999056 0.000000 0.348E-06 + 7 -154.1144641794 0.000000 0.332E-08 -153.9926004259 0.000000 0.243E-07 + 8 -154.1144641863 0.000000 0.340E-09 -153.9926004711 0.000000 0.242E-08 + 9 -154.1144641870 0.000000 0.218E-10 -153.9926004750 0.000000 0.180E-09 + 10 -154.1144641870 0.000000 0.129E-11 -153.9926004753 0.000000 0.184E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.038345 GB ] [ VIRT MEM : 10.515915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.280482 s ] [ CPU TIME: 24319.420912 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.441605 GB ] [ VIRT MEM : 9.805454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.378581 s ] [ CPU TIME: 24325.432337 s ] <<<<< .. + +* Energy of state 1 -154.1144641870321 +* S^2 of state 1 0.2716238939639076E-11 +* Energy of state 2 -153.9926004753332 +* S^2 of state 2 0.7942557473720330E-10 +* Saved determinants 635670 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8741352 1.143988 + # Total weight 0.8741352 2.364672 + +.. >>>>> [ RES MEM : 3.318977 GB ] [ VIRT MEM : 9.678520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.024949 s ] [ CPU TIME: 24477.110882 s ] <<<<< .. + +* Number of generators 624918 + +.. >>>>> [ RES MEM : 3.318977 GB ] [ VIRT MEM : 9.678520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.026690 s ] [ CPU TIME: 24477.236524 s ] <<<<< .. + +* Number of selectors 624918 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 +* PT2 Energy denominator -154.1144641870321 +* PT2 Energy denominator -153.9926004753332 + +.. >>>>> [ RES MEM : 3.532562 GB ] [ VIRT MEM : 9.893658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.560648 s ] [ CPU TIME: 24515.585616 s ] <<<<< .. + +* Number of generators 127125 + +.. >>>>> [ RES MEM : 3.532562 GB ] [ VIRT MEM : 9.893658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.561246 s ] [ CPU TIME: 24515.629184 s ] <<<<< .. + +* Number of selectors 127125 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 151147 +* Number of fragmented tasks 9011 +* Number of threads for PT2 72 +* Memory (Gb) 6.967609773389995 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1926453652 0.100E-02 0.4132496456 0.0161983154 10.7015 + 4 -154.1921919022 0.836E-03 0.4100073241 0.0161274450 12.5259 + 6 -154.1927938329 0.659E-03 0.4134824010 0.0162574655 15.6795 + 7 -154.1926232414 0.580E-03 0.4119667273 0.0162357488 16.9739 + 9 -154.1924755349 0.510E-03 0.4100414797 0.0162323580 19.4142 + 10 -154.1923638293 0.469E-03 0.4090385918 0.0162275492 21.4889 + 13 -154.1924132925 0.329E-03 0.4080963419 0.0162699215 22.6429 + 14 -154.1924599178 0.308E-03 0.4087274153 0.0162675355 24.2639 + 17 -154.1925502853 0.339E-03 0.4086099295 0.0163107839 28.3839 + 20 -154.1926559869 0.297E-03 0.4100715243 0.0163069275 33.8169 + 28 -154.1924309275 0.245E-03 0.4092998927 0.0162532214 36.5770 + 30 -154.1924338227 0.250E-03 0.4090718046 0.0162621735 38.0350 + 31 -154.1923860544 0.251E-03 0.4089686759 0.0162448359 39.1879 + 33 -154.1922865125 0.274E-03 0.4080779294 0.0162363056 40.7029 + 34 -154.1923806721 0.265E-03 0.4087104934 0.0162511680 42.0817 + 36 -154.1923533779 0.258E-03 0.4085529402 0.0162468253 43.5179 + 40 -154.1924142474 0.218E-03 0.4086779947 0.0162636112 45.4596 + 42 -154.1923873863 0.215E-03 0.4084345495 0.0162611600 47.3399 + 43 -154.1923944016 0.210E-03 0.4086483824 0.0162563247 48.9809 + 47 -154.1923292967 0.194E-03 0.4083003457 0.0162423288 50.6221 + 49 -154.1923008189 0.181E-03 0.4081799790 0.0162355332 51.6884 + 50 -154.1922397762 0.180E-03 0.4077962171 0.0162272750 53.3589 + 55 -154.1923409939 0.185E-03 0.4086643790 0.0162352967 55.4309 + 58 -154.1923917587 0.172E-03 0.4089183908 0.0162469917 57.0784 + 63 -154.1923559589 0.156E-03 0.4084623443 0.0162490936 59.3461 + 69 -154.1922802697 0.153E-03 0.4081392157 0.0162310657 61.1530 + 74 -154.1922391549 0.144E-03 0.4077329706 0.0162288613 62.7778 + 77 -154.1922356921 0.135E-03 0.4076655117 0.0162310686 63.9808 + 80 -154.1922236685 0.133E-03 0.4076142344 0.0162282205 65.3821 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.687294 GB ] [ VIRT MEM : 10.278183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.301004 s ] [ CPU TIME: 29285.281009 s ] <<<<< .. + +* Number of generators 498750 + +.. >>>>> [ RES MEM : 3.687294 GB ] [ VIRT MEM : 10.278183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.302394 s ] [ CPU TIME: 29285.378544 s ] <<<<< .. + +* Number of selectors 498750 +* Number of comb teeth 100 +* pt2_n_tasks_max 50 +* Number of tasks 629660 +* Number of fragmented tasks 16558 +* Number of threads for PT2 72 +* Memory (Gb) 6.987401993945241 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0700987764 0.826E-03 0.4054307418 0.0162921016 35.5197 + 5 -154.0697910237 0.116E-02 0.4021333588 0.0162854104 40.2867 + 6 -154.0704143837 0.116E-02 0.4049828262 0.0164250014 46.0019 + 7 -154.0705999948 0.959E-03 0.4060896383 0.0164676901 55.0767 + 9 -154.0712259072 0.882E-03 0.4100933754 0.0165725985 61.8797 + 12 -154.0710703771 0.653E-03 0.4087387322 0.0165756706 65.0838 + 14 -154.0708241469 0.581E-03 0.4074121552 0.0165257042 66.6168 + 15 -154.0709058899 0.532E-03 0.4075280003 0.0165482237 75.9704 + 19 -154.0708969473 0.420E-03 0.4076980216 0.0165348680 81.2348 + 20 -154.0707929668 0.412E-03 0.4069700870 0.0165234526 87.5113 + 24 -154.0706362518 0.363E-03 0.4060810806 0.0164919080 93.5393 + 27 -154.0706907679 0.334E-03 0.4065705767 0.0164859022 97.2499 + 28 -154.0708412255 0.356E-03 0.4071576000 0.0165273838 99.8088 + 29 -154.0708317070 0.343E-03 0.4068676845 0.0165340237 103.0848 + 31 -154.0708478472 0.323E-03 0.4073059558 0.0165265626 104.9411 + 32 -154.0708519556 0.313E-03 0.4070874584 0.0165352781 109.0338 + 33 -154.0708808768 0.307E-03 0.4073195010 0.0165378326 110.8333 + 34 -154.0708593724 0.298E-03 0.4072849641 0.0165315288 113.8841 + 35 -154.0708306494 0.291E-03 0.4073426081 0.0165187563 115.1778 + 36 -154.0707881522 0.286E-03 0.4069681343 0.0165148462 117.1998 + 37 -154.0708061401 0.279E-03 0.4068085982 0.0165282437 122.2068 + 41 -154.0708077038 0.257E-03 0.4066726106 0.0165365235 128.6668 + 42 -154.0708872873 0.268E-03 0.4071065631 0.0165501030 131.0378 + 44 -154.0709438803 0.259E-03 0.4075533027 0.0165564738 134.6438 + 45 -154.0709564955 0.253E-03 0.4076204535 0.0165588607 138.2378 + 48 -154.0709897283 0.249E-03 0.4078866456 0.0165631702 139.5771 + 49 -154.0709614516 0.246E-03 0.4076014793 0.0165621844 140.7008 + 51 -154.0710641328 0.249E-03 0.4080955221 0.0165841077 142.0957 + 53 -154.0711335586 0.248E-03 0.4086874725 0.0165888489 148.3008 + 58 -154.0710725627 0.230E-03 0.4083076902 0.0165779726 153.7938 + 61 -154.0711005923 0.226E-03 0.4085963151 0.0165804011 157.5328 + 62 -154.0710938498 0.223E-03 0.4085704177 0.0165786892 158.9618 + 65 -154.0710880835 0.211E-03 0.4087173464 0.0165690569 160.2378 + 68 -154.0710855854 0.203E-03 0.4086554316 0.0165723438 161.7118 + 69 -154.0710578444 0.202E-03 0.4085515310 0.0165656791 167.4568 + 71 -154.0711111632 0.199E-03 0.4088750623 0.0165756410 169.0479 + 74 -154.0711131591 0.193E-03 0.4089878206 0.0165736104 171.3027 + 75 -154.0711336659 0.191E-03 0.4090049351 0.0165801799 172.6962 + 77 -154.0710907175 0.193E-03 0.4087064712 0.0165749087 174.0630 + 80 -154.0710199036 0.198E-03 0.4081857841 0.0165648180 184.6172 + 87 -154.0709849726 0.194E-03 0.4077902393 0.0165645002 188.9038 + 90 -154.0709237392 0.194E-03 0.4073273658 0.0165568570 190.5669 + 92 -154.0709138213 0.192E-03 0.4072612456 0.0165561629 193.9658 + 96 -154.0709151600 0.183E-03 0.4071949237 0.0165591352 195.5041 + 97 -154.0709349427 0.182E-03 0.4072350360 0.0165646353 198.1278 + 101 -154.0709840964 0.177E-03 0.4076155006 0.0165679238 201.3928 + 103 -154.0709627295 0.175E-03 0.4074659942 0.0165644584 203.9458 + 105 -154.0709517972 0.171E-03 0.4073811843 0.0165625499 205.6278 + 110 -154.0708706139 0.162E-03 0.4069003124 0.0165472336 207.3838 + 111 -154.0708439939 0.162E-03 0.4067666338 0.0165416405 208.9303 + 113 -154.0708386899 0.160E-03 0.4067632545 0.0165395842 211.0638 + 114 -154.0708476574 0.159E-03 0.4067888410 0.0165421506 213.1438 + 115 -154.0708344443 0.158E-03 0.4067023184 0.0165393903 216.2788 + 120 -154.0708403721 0.153E-03 0.4067131513 0.0165413139 217.3882 + 121 -154.0708387058 0.151E-03 0.4067485076 0.0165398429 219.4421 + 124 -154.0708569291 0.148E-03 0.4069088543 0.0165401494 223.4249 + 126 -154.0708733784 0.148E-03 0.4070109938 0.0165426875 226.7118 + 131 -154.0709078675 0.146E-03 0.4072512347 0.0165479965 229.5357 + 135 -154.0709589480 0.145E-03 0.4076846935 0.0165510537 233.6531 + 137 -154.0709784311 0.144E-03 0.4078070203 0.0165546109 238.9695 +========== ================= =========== =============== =============== ================= + n_d = 898973 + Using pt2-matching weight in selection + # PT2 weight 0.8741352 1.143988 + # Total weight 0.8741352 2.364672 + +.. >>>>> [ RES MEM : 3.465252 GB ] [ VIRT MEM : 9.880085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.247573 s ] [ CPU TIME: 46373.907808 s ] <<<<< .. + +* Number of generators 624918 + +.. >>>>> [ RES MEM : 3.465252 GB ] [ VIRT MEM : 9.880085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 672.249251 s ] [ CPU TIME: 46374.027323 s ] <<<<< .. + +* Number of selectors 624918 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 + Using pt2-matching weight in selection + # PT2 weight 0.9569207 1.045019 + # Total weight 0.9569207 2.160099 +* Correlation ratio 0.8595275428062189 + +Summary at N_det = 635670 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11446419 -153.99260048 +# Excit. (au) 0.00000000 0.12186371 +# Excit. (eV) 0.00000000 3.31608180 +# PT2 -0.07776588 0.00013166 -0.07837421 0.00014280 +# rPT2 -0.07652413 0.00012956 -0.07709797 0.00014047 +# +# E+PT2 -154.19223007 0.00013166 -154.07097469 0.00014280 +# E+rPT2 -154.19098832 0.00012956 -154.06969845 0.00014047 +# Excit. (au) 0.00000000 0.00018619 0.12125538 0.00019423 +# Excit. (eV) 0.00000000 0.00506654 3.29952823 0.00528524 +# ============ ============================= ============================= + + N_det = 635670 + N_states = 2 + N_sop = 56380 + + * State 1 + < S^2 > = 2.716238939639076E-012 + E = -154.114464187032 + Variance = 0.407735328242513 + PT norm = 0.127384685751378 + PT2 = -7.776587810348223E-002 + rPT2 = -7.652413186951414E-002 + E+PT2 = -154.192230065136 +/- 1.316575252088486E-004 + E+rPT2 = -154.190988318902 +/- 1.295552505340343E-004 + + * State 2 + < S^2 > = 7.942557473720330E-011 + E = -153.992600475333 + Variance = 0.407812847244653 + PT norm = 0.128660198177175 + PT2 = -7.837421029874991E-002 + rPT2 = -7.709797311815654E-002 + E+PT2 = -154.070974685632 +/- 1.427974305353413E-004 + E+rPT2 = -154.069698448451 +/- 1.404721325904214E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121863711698836 3.31608179521904 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.121255379503568 3.29952822656393 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.121289870450198 3.30046677339320 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.864313272813 + Vee = 148.855376646823 + Vecp = 0.000000000000000E+000 + T = 154.055900658917 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.804159488493 + Vee = 148.073154731750 + Vecp = 0.000000000000000E+000 + T = 153.899832501368 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0871 -154.21193957 + -0.1235 -154.20650200 + -0.1789 -154.20461425 + -0.2479 -154.20367307 + -0.3145 -154.20288076 + -0.3768 -154.20166476 + -0.4699 -154.20416448 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0873 -154.10312127 0.10881830 2.96109804 + -0.1250 -154.08969176 0.11681024 3.17856975 + -0.1886 -154.08390461 0.12070964 3.28467802 + -0.2583 -154.08203901 0.12163405 3.30983244 + -0.3212 -154.08059138 0.12228938 3.32766475 + -0.3731 -154.07953462 0.12213014 3.32333179 + -0.4596 -154.07834768 0.12581680 3.42365093 + =========== =================== =================== =================== + +* Number of unique beta determinants 163522 +* Number of unique alpha determinants 163522 + +.. >>>>> [ RES MEM : 3.503178 GB ] [ VIRT MEM : 10.003036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 699.073825 s ] [ CPU TIME: 48262.580525 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1534660 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.518465172499418 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1144641953 0.000000 0.176E-02 -153.9926004859 0.000000 0.185E-02 + 2 -154.1206630109 0.000000 0.372E-03 -153.9989783748 0.000000 0.455E-03 + 3 -154.1209542016 0.000000 0.783E-04 -153.9992731039 0.000000 0.805E-04 + 4 -154.1210765323 0.000000 0.199E-04 -153.9994946253 0.000000 0.709E-04 + 5 -154.1211142658 0.000000 0.149E-05 -153.9996099902 0.000000 0.518E-05 + 6 -154.1211187809 0.000000 0.352E-06 -153.9996229619 0.000000 0.115E-05 + 7 -154.1211196282 0.000000 0.439E-07 -153.9996248191 0.000000 0.933E-07 + 8 -154.1211197197 0.000000 0.501E-08 -153.9996250217 0.000000 0.156E-07 + 9 -154.1211197311 0.000000 0.479E-09 -153.9996250449 0.000000 0.128E-08 + 10 -154.1211197320 0.000000 0.355E-10 -153.9996250476 0.000000 0.130E-09 + 11 -154.1211197321 0.000000 0.345E-11 -153.9996250478 0.000000 0.234E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.907940 GB ] [ VIRT MEM : 11.543011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.125073 s ] [ CPU TIME: 67407.441593 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.398613 GB ] [ VIRT MEM : 9.826691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.316516 s ] [ CPU TIME: 67414.729503 s ] <<<<< .. + +* Energy of state 1 -154.1211197321126 +* S^2 of state 1 0.1686915632597878E-11 +* Energy of state 2 -153.9996250478330 +* S^2 of state 2 0.5218057718039158E-09 +* Saved determinants 1534660 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9569207 1.045019 + # Total weight 0.9569207 2.193760 + +.. >>>>> [ RES MEM : 2.968048 GB ] [ VIRT MEM : 9.295799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1001.821185 s ] [ CPU TIME: 67725.459895 s ] <<<<< .. + +* Number of generators 1499658 + +.. >>>>> [ RES MEM : 2.968048 GB ] [ VIRT MEM : 9.295799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1001.824878 s ] [ CPU TIME: 67725.726820 s ] <<<<< .. + +* Number of selectors 1499658 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 +* PT2 Energy denominator -154.1211197321126 +* PT2 Energy denominator -153.9996250478330 + +.. >>>>> [ RES MEM : 3.501087 GB ] [ VIRT MEM : 9.825470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1003.141798 s ] [ CPU TIME: 67799.901842 s ] <<<<< .. + +* Number of generators 395454 + +.. >>>>> [ RES MEM : 3.501087 GB ] [ VIRT MEM : 9.825470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1003.143009 s ] [ CPU TIME: 67799.989466 s ] <<<<< .. + +* Number of selectors 395454 +* Number of comb teeth 100 +* pt2_n_tasks_max 40 +* Number of tasks 463177 +* Number of fragmented tasks 9485 +* Number of threads for PT2 72 +* Memory (Gb) 9.511382887437939 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1945617206 0.125E-02 0.3923898729 0.0149781055 26.6724 + 4 -154.1945796598 0.860E-03 0.3942117127 0.0149205952 32.8294 + 5 -154.1945279768 0.652E-03 0.3942633691 0.0148795552 37.5824 + 6 -154.1944086686 0.621E-03 0.3933743594 0.0148547411 39.7024 + 7 -154.1939727283 0.679E-03 0.3903201573 0.0147870446 43.0463 + 8 -154.1944956783 0.797E-03 0.3939884887 0.0148624660 47.3844 + 9 -154.1943461252 0.706E-03 0.3930869617 0.0148395251 50.8224 + 10 -154.1943398837 0.629E-03 0.3934494739 0.0148301700 55.5783 + 14 -154.1938136404 0.437E-03 0.3887131830 0.0147912821 59.9604 + 15 -154.1941238902 0.514E-03 0.3909593987 0.0148313650 62.2984 + 18 -154.1941296518 0.466E-03 0.3907972508 0.0148381459 64.3523 + 19 -154.1940993285 0.441E-03 0.3903868877 0.0148404160 66.9179 + 20 -154.1941550467 0.422E-03 0.3907352132 0.0148513126 69.0904 + 22 -154.1941125208 0.369E-03 0.3903751479 0.0148447668 72.5714 + 23 -154.1940898897 0.353E-03 0.3901290429 0.0148441699 74.6900 + 25 -154.1940426918 0.333E-03 0.3898343575 0.0148399828 78.6554 + 27 -154.1940296133 0.319E-03 0.3896171749 0.0148391001 81.0244 + 28 -154.1939872803 0.311E-03 0.3893011010 0.0148324962 84.6264 + 30 -154.1940544472 0.300E-03 0.3895897604 0.0148476598 87.0534 + 31 -154.1940660102 0.286E-03 0.3896745199 0.0148509672 90.3854 + 32 -154.1941514683 0.290E-03 0.3902090447 0.0148635730 94.0597 + 33 -154.1941155902 0.284E-03 0.3899188496 0.0148595548 96.2774 + 34 -154.1940849510 0.291E-03 0.3897201836 0.0148567825 100.0634 + 37 -154.1942185636 0.258E-03 0.3904159093 0.0148836295 101.4362 + 39 -154.1942333737 0.248E-03 0.3901831348 0.0148978099 104.0692 + 42 -154.1941848260 0.235E-03 0.3898880411 0.0148906230 105.3034 + 43 -154.1941623278 0.231E-03 0.3896909472 0.0148873499 108.0122 + 44 -154.1941582859 0.225E-03 0.3895004956 0.0148917343 110.7104 + 45 -154.1941554064 0.218E-03 0.3895211363 0.0148898811 112.2824 + 47 -154.1941795301 0.209E-03 0.3897933249 0.0148897292 113.8897 + 48 -154.1942290278 0.201E-03 0.3901828730 0.0148950320 117.0536 + 50 -154.1942067152 0.191E-03 0.3902178339 0.0148855286 120.3904 + 52 -154.1942561047 0.188E-03 0.3907099555 0.0148880555 122.6026 + 54 -154.1942487343 0.169E-03 0.3906518800 0.0148868846 123.7503 + 58 -154.1943858630 0.166E-03 0.3918595557 0.0149017536 125.7924 + 61 -154.1943641446 0.161E-03 0.3916815246 0.0148964581 127.7329 + 62 -154.1943859811 0.160E-03 0.3916778920 0.0149046647 129.0804 + 63 -154.1943744611 0.158E-03 0.3915966299 0.0149030640 131.5974 + 68 -154.1942804081 0.152E-03 0.3909686304 0.0148863931 132.8024 + 71 -154.1942389332 0.150E-03 0.3907263811 0.0148789341 136.6277 + 74 -154.1942292344 0.146E-03 0.3907649737 0.0148744937 140.6614 + 75 -154.1942457097 0.144E-03 0.3908675477 0.0148765396 142.1252 + 80 -154.1942062362 0.147E-03 0.3906863120 0.0148659084 143.6454 + 82 -154.1942160125 0.144E-03 0.3908074908 0.0148660522 146.6768 + 85 -154.1942440232 0.141E-03 0.3911505802 0.0148672658 148.4666 + 89 -154.1942651897 0.131E-03 0.3912614429 0.0148739171 150.4812 + 91 -154.1942614222 0.133E-03 0.3912787768 0.0148712999 151.8391 + 96 -154.1942516456 0.127E-03 0.3912584840 0.0148693325 155.9548 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.292095 GB ] [ VIRT MEM : 10.996750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.074445 s ] [ CPU TIME: 79014.840329 s ] <<<<< .. + +* Number of generators 1105788 + +.. >>>>> [ RES MEM : 4.292095 GB ] [ VIRT MEM : 10.996750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.077156 s ] [ CPU TIME: 79015.034915 s ] <<<<< .. + +* Number of selectors 1105788 +* Number of comb teeth 100 +* pt2_n_tasks_max 111 +* Number of tasks 1346034 +* Number of fragmented tasks 18210 +* Number of threads for PT2 72 +* Memory (Gb) 9.549224915951491 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0723536101 0.837E-03 0.3862748024 0.0149036054 100.6793 + 4 -154.0727130034 0.699E-03 0.3889531939 0.0149495089 110.5420 + 5 -154.0734456325 0.925E-03 0.3937529523 0.0150669251 112.8028 + 7 -154.0737503957 0.710E-03 0.3956487988 0.0151123742 124.2494 + 8 -154.0735116956 0.719E-03 0.3934731117 0.0151060164 130.7098 + 9 -154.0734264247 0.637E-03 0.3931144874 0.0150933939 150.3638 + 12 -154.0733824439 0.659E-03 0.3928405557 0.0150971166 159.7949 + 13 -154.0735929247 0.642E-03 0.3945397381 0.0151152118 164.2237 + 14 -154.0735828908 0.566E-03 0.3946598259 0.0151081733 176.9218 + 15 -154.0734068709 0.555E-03 0.3936127328 0.0150764283 181.4229 + 18 -154.0731098418 0.520E-03 0.3918036682 0.0150307507 189.6238 + 19 -154.0732638390 0.516E-03 0.3924160860 0.0150754897 199.6469 + 21 -154.0730460070 0.488E-03 0.3915613160 0.0150268636 201.1288 + 22 -154.0729968476 0.468E-03 0.3915278884 0.0150130989 214.7218 + 24 -154.0730051014 0.433E-03 0.3916749580 0.0150096383 227.7008 + 25 -154.0729277401 0.431E-03 0.3912503047 0.0149974224 229.8725 + 27 -154.0727988272 0.424E-03 0.3908804334 0.0149602292 232.8908 + 28 -154.0728788729 0.417E-03 0.3911451330 0.0149813751 240.6529 + 29 -154.0728437396 0.404E-03 0.3908343187 0.0149793573 249.9768 + 30 -154.0728861322 0.392E-03 0.3908776762 0.0149924510 262.7638 + 32 -154.0728697189 0.367E-03 0.3911278949 0.0149760541 276.6078 + 34 -154.0730105166 0.375E-03 0.3919921784 0.0150009310 285.9694 + 36 -154.0731431538 0.366E-03 0.3926130237 0.0150298338 289.5398 + 37 -154.0731495781 0.356E-03 0.3926359125 0.0150329793 293.2278 + 38 -154.0732216387 0.341E-03 0.3929474778 0.0150480497 305.8288 + 41 -154.0732033715 0.323E-03 0.3930576707 0.0150388934 308.1198 + 42 -154.0732426183 0.318E-03 0.3933315539 0.0150434378 320.5888 + 43 -154.0731445868 0.326E-03 0.3926894667 0.0150297917 324.1368 + 47 -154.0730949556 0.309E-03 0.3927050153 0.0150065181 329.9922 + 48 -154.0730897257 0.302E-03 0.3926561176 0.0150061049 336.0063 + 49 -154.0730874045 0.296E-03 0.3926867979 0.0150045946 349.5179 + 54 -154.0732889568 0.280E-03 0.3940590387 0.0150332428 353.9456 + 55 -154.0732705710 0.276E-03 0.3938677571 0.0150323219 357.5388 + 58 -154.0732913022 0.263E-03 0.3940259069 0.0150338260 367.1808 + 61 -154.0733098851 0.252E-03 0.3940045782 0.0150424181 368.7888 + 62 -154.0733444654 0.251E-03 0.3941199391 0.0150511915 373.4717 + 63 -154.0733759631 0.249E-03 0.3944342443 0.0150540842 381.2526 + 67 -154.0732248055 0.240E-03 0.3935645013 0.0150294543 396.6068 + 71 -154.0732583526 0.227E-03 0.3937241076 0.0150347232 403.0098 + 74 -154.0732333501 0.212E-03 0.3935538405 0.0150324596 417.4419 + 78 -154.0732377692 0.208E-03 0.3937050489 0.0150296306 421.3458 + 80 -154.0732298858 0.207E-03 0.3935631493 0.0150310495 435.8548 + 86 -154.0733313808 0.192E-03 0.3941676045 0.0150474855 457.5298 + 91 -154.0733458491 0.182E-03 0.3943308809 0.0150475116 460.3189 + 97 -154.0733554458 0.173E-03 0.3945403010 0.0150420057 472.9318 + 103 -154.0734237987 0.168E-03 0.3949168482 0.0150537782 480.2674 + 105 -154.0734216113 0.165E-03 0.3947758647 0.0150569305 483.2297 + 110 -154.0734031960 0.160E-03 0.3947548843 0.0150514013 487.8196 + 111 -154.0734000248 0.158E-03 0.3947921338 0.0150496395 499.3851 + 120 -154.0734468627 0.153E-03 0.3950051880 0.0150582794 510.8852 + 123 -154.0734988639 0.153E-03 0.3952976204 0.0150687507 525.9976 + 124 -154.0734989323 0.151E-03 0.3953750176 0.0150661288 528.0149 + 125 -154.0734895944 0.150E-03 0.3952653917 0.0150659820 529.6639 + 126 -154.0734634531 0.151E-03 0.3950987744 0.0150623671 531.9208 + 134 -154.0735069548 0.149E-03 0.3953092552 0.0150713618 541.1497 + 137 -154.0735233759 0.147E-03 0.3953941094 0.0150743247 549.4298 + 138 -154.0735364526 0.146E-03 0.3954662341 0.0150768126 557.4299 + 142 -154.0735205831 0.143E-03 0.3952524434 0.0150780251 560.9559 + 144 -154.0734617421 0.142E-03 0.3949353102 0.0150672087 566.3715 + 145 -154.0734565076 0.141E-03 0.3949124983 0.0150661465 568.4218 + 146 -154.0734680933 0.141E-03 0.3950219528 0.0150674662 579.4509 + 149 -154.0734933882 0.144E-03 0.3952710092 0.0150691225 580.8106 + 153 -154.0734374731 0.138E-03 0.3948414572 0.0150631109 588.4567 + 156 -154.0734428770 0.136E-03 0.3948229188 0.0150647067 602.9748 +========== ================= =========== =============== =============== ================= + n_d = 2170336 + Using pt2-matching weight in selection + # PT2 weight 0.9569207 1.045019 + # Total weight 0.9569207 2.193760 + +.. >>>>> [ RES MEM : 4.525024 GB ] [ VIRT MEM : 10.967148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1771.527096 s ] [ CPU TIME: 122010.905019 s ] <<<<< .. + +* Number of generators 1499658 + +.. >>>>> [ RES MEM : 4.525024 GB ] [ VIRT MEM : 10.967148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1771.530745 s ] [ CPU TIME: 122011.167733 s ] <<<<< .. + +* Number of selectors 1499658 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 + Using pt2-matching weight in selection + # PT2 weight 0.9626271 1.038824 + # Total weight 0.9626271 2.180756 +* Correlation ratio 0.8682514905935635 + +Summary at N_det = 1534660 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12111973 -153.99962505 +# Excit. (au) 0.00000000 0.12149468 +# Excit. (eV) 0.00000000 3.30604004 +# PT2 -0.07313191 0.00012716 -0.07380012 0.00013381 +# rPT2 -0.07206042 0.00012529 -0.07270497 0.00013182 +# +# E+PT2 -154.19425165 0.00012716 -154.07342516 0.00013381 +# E+rPT2 -154.19318016 0.00012529 -154.07233002 0.00013182 +# Excit. (au) 0.00000000 0.00017983 0.12082648 0.00018459 +# Excit. (eV) 0.00000000 0.00489333 3.28785733 0.00502296 +# ============ ============================= ============================= + + N_det = 1534660 + N_states = 2 + N_sop = 105633 + + * State 1 + < S^2 > = 1.686915632597878E-012 + E = -154.121119732113 + Variance = 0.391258483964310 + PT norm = 0.121939872568231 + PT2 = -7.313191352205750E-002 + rPT2 = -7.206042312888131E-002 + E+PT2 = -154.194251645635 +/- 1.271565655819783E-004 + E+rPT2 = -154.193180155241 +/- 1.252935343567763E-004 + + * State 2 + < S^2 > = 5.218057718039158E-010 + E = -153.999625047833 + Variance = 0.394680850530093 + PT norm = 0.122730708267550 + PT2 = -7.380011574019105E-002 + rPT2 = -7.270497332302808E-002 + E+PT2 = -154.073425163573 +/- 1.338090178922976E-004 + E+rPT2 = -154.072330021156 +/- 1.318233850809798E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121494684279639 3.30604004374376 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120826482061506 3.28785732814952 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.120850134085487 3.28850093275543 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.876648360333 + Vee = 148.846787482724 + Vecp = 0.000000000000000E+000 + T = 154.070169365455 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.999346541634 + Vee = 148.223256258605 + Vecp = 0.000000000000000E+000 + T = 153.937893455155 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0765 -154.22856433 + -0.0871 -154.21642392 + -0.1235 -154.20843259 + -0.1789 -154.20595028 + -0.2479 -154.20476451 + -0.3145 -154.20389486 + -0.3768 -154.20274124 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0771 -154.11588304 0.11268129 3.06621517 + -0.0873 -154.10660631 0.10981762 2.98829068 + -0.1250 -154.09232188 0.11611072 3.15953484 + -0.1886 -154.08607519 0.11987509 3.26196867 + -0.2583 -154.08390673 0.12085779 3.28870914 + -0.3212 -154.08237841 0.12151645 3.30663234 + -0.3731 -154.08129528 0.12144596 3.30471422 + =========== =================== =================== =================== + +* Number of unique beta determinants 358850 +* Number of unique alpha determinants 358850 + +.. >>>>> [ RES MEM : 4.121246 GB ] [ VIRT MEM : 10.937756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1868.920797 s ] [ CPU TIME: 128778.688037 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3705019 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.973831769078970 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1211197381 0.000000 0.154E-02 -153.9996250486 0.000000 0.103E-02 + 2 -154.1269183107 0.000000 0.377E-03 -154.0034621648 0.000000 0.121E-03 + 3 -154.1272177140 0.000000 0.890E-04 -154.0035445209 0.000000 0.194E-04 + 4 -154.1273921071 0.000000 0.373E-04 -154.0035831092 0.000000 0.103E-04 + 5 -154.1274769064 0.000000 0.588E-05 -154.0036079870 0.000000 0.148E-05 + 6 -154.1274936507 0.000000 0.224E-05 -154.0036120295 0.000000 0.332E-06 + 7 -154.1274987637 0.000000 0.399E-06 -154.0036128496 0.000000 0.726E-07 + 8 -154.1274996165 0.000000 0.705E-07 -154.0036129698 0.000000 0.881E-08 + 9 -154.1274997683 0.000000 0.817E-08 -154.0036129922 0.000000 0.211E-08 + 10 -154.1274997870 0.000000 0.612E-09 -154.0036129957 0.000000 0.250E-09 + 11 -154.1274997884 0.000000 0.495E-10 -154.0036129962 0.000000 0.794E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.535069 GB ] [ VIRT MEM : 15.847088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2905.898798 s ] [ CPU TIME: 200299.453146 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.891418 GB ] [ VIRT MEM : 11.704987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2906.281415 s ] [ CPU TIME: 200306.233013 s ] <<<<< .. + +* Energy of state 1 -154.1274997884184 +* S^2 of state 1 0.1316212328646501E-10 +* Energy of state 2 -154.0036129961615 +* S^2 of state 2 0.3282081469500232E-08 +* Saved determinants 3705019 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9626271 1.038824 + # Total weight 0.9626271 2.173783 + +.. >>>>> [ RES MEM : 4.236805 GB ] [ VIRT MEM : 11.051422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2962.462855 s ] [ CPU TIME: 200950.999962 s ] <<<<< .. + +* Number of generators 3589950 + +.. >>>>> [ RES MEM : 4.236805 GB ] [ VIRT MEM : 11.051422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2962.470922 s ] [ CPU TIME: 200951.579767 s ] <<<<< .. + +* Number of selectors 3589950 +* Number of comb teeth 100 +* pt2_n_tasks_max 359 +* PT2 Energy denominator -154.1274997884184 +* PT2 Energy denominator -154.0036129961615 + +.. >>>>> [ RES MEM : 5.506649 GB ] [ VIRT MEM : 12.330086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2965.706440 s ] [ CPU TIME: 201098.523306 s ] <<<<< .. + +* Number of generators 1198030 + +.. >>>>> [ RES MEM : 5.506649 GB ] [ VIRT MEM : 12.330086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2965.709178 s ] [ CPU TIME: 201098.525976 s ] <<<<< .. + +* Number of selectors 1198030 +* Number of comb teeth 100 +* pt2_n_tasks_max 120 +* Number of tasks 1357242 +* Number of fragmented tasks 10198 +* Number of threads for PT2 72 +* Memory (Gb) 10.01149962134659 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1964934098 0.885E-03 0.3771218776 0.0137018386 116.1448 + 4 -154.1970673128 0.777E-03 0.3800507739 0.0138220562 133.7809 + 5 -154.1964607074 0.831E-03 0.3773256780 0.0136744186 141.0068 + 6 -154.1970423848 0.907E-03 0.3813280562 0.0137650455 150.6869 + 7 -154.1972399863 0.787E-03 0.3815571606 0.0138335393 172.6118 + 8 -154.1973703291 0.697E-03 0.3809511862 0.0138975136 181.4439 + 9 -154.1975665919 0.608E-03 0.3826174307 0.0139210585 195.1478 + 11 -154.1976010695 0.492E-03 0.3826830622 0.0139325427 214.2954 + 12 -154.1974998772 0.460E-03 0.3823445149 0.0139039251 226.9359 + 14 -154.1972456635 0.408E-03 0.3811755403 0.0138423963 231.7983 + 15 -154.1972151705 0.381E-03 0.3811245729 0.0138296824 239.1880 + 18 -154.1971214415 0.348E-03 0.3808027816 0.0138081876 244.0390 + 19 -154.1967720934 0.406E-03 0.3789912136 0.0137350508 257.3281 + 20 -154.1967722672 0.385E-03 0.3787915525 0.0137391051 271.3639 + 22 -154.1965572624 0.418E-03 0.3772889686 0.0137059474 275.7149 + 23 -154.1965369864 0.399E-03 0.3766526824 0.0137189090 283.4225 + 25 -154.1964467651 0.373E-03 0.3761572653 0.0137008788 292.1739 + 27 -154.1966007081 0.336E-03 0.3771933130 0.0137241794 298.7267 + 28 -154.1966240829 0.325E-03 0.3771993717 0.0137322068 311.4819 + 29 -154.1965462673 0.323E-03 0.3766623547 0.0137214692 333.5042 + 32 -154.1967132861 0.293E-03 0.3774959634 0.0137541636 343.0269 + 34 -154.1967887837 0.282E-03 0.3779163698 0.0137679533 370.4772 + 36 -154.1969033094 0.269E-03 0.3788552518 0.0137805331 372.5808 + 40 -154.1967662492 0.265E-03 0.3777692348 0.0137657695 377.4477 + 41 -154.1966604634 0.279E-03 0.3771724855 0.0137457419 382.3359 + 42 -154.1966977805 0.271E-03 0.3772771155 0.0137558196 399.6109 + 43 -154.1966817839 0.265E-03 0.3770679889 0.0137558920 404.8586 + 47 -154.1966816836 0.250E-03 0.3772039440 0.0137509292 427.3273 + 52 -154.1965634728 0.239E-03 0.3762797279 0.0137338802 433.0720 + 54 -154.1965330992 0.232E-03 0.3760742497 0.0137280999 436.4882 + 58 -154.1965134367 0.217E-03 0.3759821908 0.0137248406 445.6862 + 63 -154.1965080744 0.204E-03 0.3757814143 0.0137276370 461.5619 + 69 -154.1964732386 0.187E-03 0.3757618994 0.0137173002 464.2576 + 71 -154.1964883393 0.182E-03 0.3757921445 0.0137219085 478.7549 + 73 -154.1964813224 0.181E-03 0.3757756917 0.0137194899 481.7358 + 74 -154.1964980501 0.179E-03 0.3759330220 0.0137207780 494.5356 + 80 -154.1965098972 0.176E-03 0.3759167508 0.0137267204 504.6400 + 82 -154.1965636260 0.171E-03 0.3763694613 0.0137320352 506.1369 + 84 -154.1965783207 0.167E-03 0.3763488369 0.0137374748 507.6209 + 85 -154.1965995476 0.167E-03 0.3764969675 0.0137407272 516.2209 + 87 -154.1965779429 0.164E-03 0.3762865454 0.0137392304 523.5299 + 96 -154.1965984316 0.155E-03 0.3764904042 0.0137404542 536.4860 + 98 -154.1966017953 0.152E-03 0.3764776474 0.0137423847 543.0078 + 103 -154.1965926807 0.154E-03 0.3763891550 0.0137424854 568.4072 + 117 -154.1966248675 0.147E-03 0.3766152302 0.0137469218 578.3429 + 122 -154.1965989083 0.144E-03 0.3765377522 0.0137400872 583.6964 + 124 -154.1966166329 0.143E-03 0.3767169328 0.0137410310 586.6079 + 126 -154.1965917262 0.142E-03 0.3764871310 0.0137394916 615.1360 + 146 -154.1965245300 0.128E-03 0.3759529431 0.0137316092 633.1628 + 147 -154.1965397088 0.128E-03 0.3760104638 0.0137351499 637.7389 + 155 -154.1965293418 0.119E-03 0.3760858256 0.0137288793 639.6853 + 161 -154.1965112466 0.119E-03 0.3760243243 0.0137248403 640.8150 + 162 -154.1965393597 0.118E-03 0.3762098671 0.0137295297 654.1477 + 163 -154.1965286297 0.118E-03 0.3761597667 0.0137272996 659.0228 + 172 -154.1964900138 0.112E-03 0.3759649717 0.0137205150 675.7459 + 177 -154.1964795729 0.110E-03 0.3759880709 0.0137169187 677.1956 + 182 -154.1964884864 0.109E-03 0.3759621472 0.0137212431 682.4164 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.743263 GB ] [ VIRT MEM : 13.637058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3655.492040 s ] [ CPU TIME: 249730.904133 s ] <<<<< .. + +* Number of generators 2396665 + +.. >>>>> [ RES MEM : 5.743263 GB ] [ VIRT MEM : 13.637058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3655.497260 s ] [ CPU TIME: 249730.909283 s ] <<<<< .. + +* Number of selectors 2396665 +* Number of comb teeth 100 +* pt2_n_tasks_max 240 +* Number of tasks 2835839 +* Number of fragmented tasks 19091 +* Number of threads for PT2 72 +* Memory (Gb) 10.07536259498447 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0748209401 0.194E-02 0.3863378170 0.0142180553 254.0106 + 5 -154.0752889933 0.117E-02 0.3870351784 0.0143842245 306.3723 + 7 -154.0743815588 0.100E-02 0.3808262582 0.0142874000 355.9442 + 8 -154.0741334994 0.899E-03 0.3803145139 0.0142160343 391.9940 + 9 -154.0739050806 0.826E-03 0.3784213747 0.0141893610 408.0653 + 11 -154.0742393209 0.713E-03 0.3803281464 0.0142573394 411.7559 + 12 -154.0745002542 0.702E-03 0.3813820625 0.0143181797 454.0327 + 13 -154.0745046753 0.645E-03 0.3819293450 0.0142948637 477.4393 + 14 -154.0744238367 0.602E-03 0.3813318229 0.0142892773 495.6167 + 17 -154.0742439947 0.503E-03 0.3810315799 0.0142391398 499.0078 + 18 -154.0742711486 0.468E-03 0.3810023042 0.0142451460 570.8563 + 20 -154.0740736704 0.445E-03 0.3798003239 0.0142087316 578.4069 + 22 -154.0740054539 0.410E-03 0.3794737403 0.0141895328 587.7073 + 24 -154.0739181213 0.382E-03 0.3790895871 0.0141756206 621.0483 + 25 -154.0738539660 0.372E-03 0.3786043654 0.0141665227 623.3203 + 27 -154.0739892161 0.373E-03 0.3797691787 0.0141770276 671.4921 + 28 -154.0740688218 0.348E-03 0.3802754006 0.0141851547 684.9908 + 29 -154.0740960954 0.337E-03 0.3808952330 0.0141790439 715.0599 + 30 -154.0741243272 0.327E-03 0.3812264683 0.0141798000 735.2196 + 32 -154.0741986509 0.316E-03 0.3815812335 0.0141916882 760.8909 + 33 -154.0742047442 0.305E-03 0.3814792257 0.0141980239 769.8565 + 34 -154.0742837928 0.306E-03 0.3823022813 0.0141994982 783.3451 + 35 -154.0742089363 0.307E-03 0.3818399014 0.0141872255 809.2273 + 36 -154.0741281666 0.309E-03 0.3813985708 0.0141716272 838.5143 + 41 -154.0741547366 0.285E-03 0.3814218596 0.0141817794 853.7224 + 42 -154.0741631418 0.278E-03 0.3814051672 0.0141865408 868.6033 + 43 -154.0741380826 0.273E-03 0.3811626532 0.0141859938 896.2113 + 45 -154.0740702242 0.268E-03 0.3808731631 0.0141687908 912.6704 + 47 -154.0740241231 0.265E-03 0.3808566972 0.0141507355 930.1368 + 48 -154.0740147596 0.260E-03 0.3809228471 0.0141459956 936.6547 + 49 -154.0740194718 0.255E-03 0.3809563869 0.0141459670 967.4094 + 50 -154.0739787089 0.243E-03 0.3808795202 0.0141340225 1006.0424 + 55 -154.0741549860 0.246E-03 0.3817977329 0.0141716933 1008.5863 + 58 -154.0740125097 0.247E-03 0.3807977034 0.0141524536 1047.3053 + 61 -154.0740421412 0.241E-03 0.3810028342 0.0141568545 1057.7374 + 63 -154.0740688547 0.228E-03 0.3810754777 0.0141609601 1069.1628 + 67 -154.0741175817 0.222E-03 0.3813389720 0.0141709388 1091.3785 + 69 -154.0740896182 0.216E-03 0.3811006837 0.0141685722 1102.5249 + 71 -154.0740745907 0.214E-03 0.3810346202 0.0141633836 1137.5733 + 77 -154.0740542156 0.198E-03 0.3808924680 0.0141598920 1171.4853 + 80 -154.0740475295 0.190E-03 0.3808444601 0.0141595445 1207.5939 + 84 -154.0740397727 0.183E-03 0.3806445018 0.0141630448 1237.8905 + 91 -154.0740519683 0.175E-03 0.3806464483 0.0141656084 1263.8291 + 93 -154.0740478407 0.171E-03 0.3806306683 0.0141642222 1265.2328 + 97 -154.0740055053 0.169E-03 0.3803893610 0.0141582132 1322.9452 + 104 -154.0739808741 0.170E-03 0.3802548665 0.0141544437 1330.6383 + 109 -154.0739557874 0.170E-03 0.3801163052 0.0141494103 1338.3884 + 110 -154.0739534981 0.169E-03 0.3800829376 0.0141492620 1342.6873 + 113 -154.0739821047 0.168E-03 0.3803525178 0.0141524439 1352.0333 + 114 -154.0739787596 0.167E-03 0.3803025311 0.0141525935 1370.3202 + 118 -154.0739771000 0.164E-03 0.3803662487 0.0141480915 1383.5288 + 120 -154.0739564800 0.163E-03 0.3802733514 0.0141431792 1427.0923 + 126 -154.0739396005 0.158E-03 0.3802733607 0.0141368873 1434.4745 + 131 -154.0739102652 0.156E-03 0.3800673074 0.0141324222 1493.2603 + 141 -154.0740203838 0.148E-03 0.3808033828 0.0141502626 1535.1414 + 148 -154.0740044059 0.142E-03 0.3806261864 0.0141514094 1579.3824 + 152 -154.0740179805 0.140E-03 0.3807470582 0.0141524886 1582.8950 + 153 -154.0740119402 0.139E-03 0.3807542300 0.0141502655 1591.8361 + 168 -154.0740482849 0.130E-03 0.3809018241 0.0141581499 1601.4787 + 169 -154.0740361881 0.129E-03 0.3808477191 0.0141558970 1602.9003 + 170 -154.0740229842 0.127E-03 0.3807679836 0.0141537962 1612.8603 + 172 -154.0740429412 0.128E-03 0.3809342483 0.0141558759 1617.6337 + 174 -154.0740309784 0.127E-03 0.3809207802 0.0141524645 1646.9983 +========== ================= =========== =============== =============== ================= + n_d = 5239688 + Using pt2-matching weight in selection + # PT2 weight 0.9626271 1.038824 + # Total weight 0.9626271 2.173783 + +.. >>>>> [ RES MEM : 6.004982 GB ] [ VIRT MEM : 12.910706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5316.354290 s ] [ CPU TIME: 366001.040573 s ] <<<<< .. + +* Number of generators 3589950 + +.. >>>>> [ RES MEM : 6.004982 GB ] [ VIRT MEM : 12.910706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5316.362189 s ] [ CPU TIME: 366001.048401 s ] <<<<< .. + +* Number of selectors 3589950 +* Number of comb teeth 100 +* pt2_n_tasks_max 359 + Using pt2-matching weight in selection + # PT2 weight 0.9299355 1.075343 + # Total weight 0.9299355 2.250201 +* Correlation ratio 0.8760998553396733 + +Summary at N_det = 3705019 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12749979 -154.00361300 +# Excit. (au) 0.00000000 0.12388679 +# Excit. (eV) 0.00000000 3.37113264 +# PT2 -0.06899692 0.00010491 -0.07041671 0.00012638 +# rPT2 -0.06806293 0.00010349 -0.06943408 0.00012462 +# +# E+PT2 -154.19649670 0.00010491 -154.07402971 0.00012638 +# E+rPT2 -154.19556271 0.00010349 -154.07304707 0.00012462 +# Excit. (au) 0.00000000 0.00014836 0.12246699 0.00016425 +# Excit. (eV) 0.00000000 0.00403715 3.33249794 0.00446954 +# ============ ============================= ============================= + + N_det = 3705019 + N_states = 2 + N_sop = 190442 + + * State 1 + < S^2 > = 1.316212328646501E-011 + E = -154.127499788418 + Variance = 0.376018611588424 + PT norm = 0.117142934101872 + PT2 = -6.899691627348377E-002 + rPT2 = -6.806292503015368E-002 + E+PT2 = -154.196496704692 +/- 1.049080756283756E-004 + E+rPT2 = -154.195562713449 +/- 1.034879654367384E-004 + + * State 2 + < S^2 > = 3.282081469500232E-009 + E = -154.003612996161 + Variance = 0.380917500797367 + PT norm = 0.118962514365537 + PT2 = -7.041671469799698E-002 + rPT2 = -6.943407808245637E-002 + E+PT2 = -154.074029710859 +/- 1.263848942995703E-004 + E+rPT2 = -154.073047074244 +/- 1.246212444996242E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.123886792256997 3.37113264272446 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122466993832483 3.33249794464433 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122515639204693 3.33382165316228 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.890035509516 + Vee = 148.838157723437 + Vecp = 0.000000000000000E+000 + T = 154.085806217620 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.079127945929 + Vee = 148.278985762798 + Vecp = 0.000000000000000E+000 + T = 153.957957406929 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0721 -154.23612906 + -0.0765 -154.23221654 + -0.0871 -154.22085937 + -0.1235 -154.21065305 + -0.1789 -154.20745536 + -0.2479 -154.20598490 + -0.3145 -154.20500725 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0727 -154.08826857 0.14786049 4.02349034 + -0.0771 -154.10428075 0.12793579 3.48131163 + -0.0873 -154.10459723 0.11626214 3.16365523 + -0.1250 -154.09322666 0.11742639 3.19533602 + -0.1886 -154.08716267 0.12029269 3.27333218 + -0.2583 -154.08494739 0.12103751 3.29359974 + -0.3212 -154.08343560 0.12157165 3.30813438 + =========== =================== =================== =================== + +* Number of unique beta determinants 803855 +* Number of unique alpha determinants 803855 + +.. >>>>> [ RES MEM : 6.475056 GB ] [ VIRT MEM : 14.150826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5749.266122 s ] [ CPU TIME: 395939.594370 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8944769 +* Number of threads for diagonalization 72 +* Memory(Gb) 14.23741959035397 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1274997898 0.000000 0.995E-03 -154.0036129964 0.000000 0.728E-03 + 2 -154.1314334667 0.000000 0.137E-03 -154.0065722813 0.000000 0.547E-04 + 3 -154.1315444382 0.000000 0.246E-04 -154.0066109724 0.000000 0.506E-05 + 4 -154.1315937826 0.000000 0.103E-04 -154.0066179582 0.000000 0.301E-06 + 5 -154.1316199052 0.000000 0.309E-05 -154.0066186605 0.000000 0.676E-07 + 6 -154.1316277379 0.000000 0.101E-05 -154.0066187776 0.000000 0.693E-08 + 7 -154.1316306395 0.000000 0.255E-06 -154.0066187939 0.000000 0.125E-08 + 8 -154.1316311000 0.000000 0.564E-07 -154.0066187962 0.000000 0.180E-09 + 9 -154.1316312205 0.000000 0.121E-07 -154.0066187962 0.000000 0.390E-09 + 10 -154.1316312475 0.000000 0.124E-08 -154.0066187960 0.000000 0.115E-09 + 11 -154.1316312505 0.000000 0.118E-09 -154.0066187961 0.000000 0.225E-10 + 12 -154.1316312507 0.000000 0.103E-10 -154.0066187962 0.000000 0.235E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.674110 GB ] [ VIRT MEM : 25.150883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10907.910729 s ] [ CPU TIME: 750461.617881 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.210892 GB ] [ VIRT MEM : 14.886707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10908.849513 s ] [ CPU TIME: 750468.968668 s ] <<<<< .. + +* Energy of state 1 -154.1316312507363 +* S^2 of state 1 0.3658685839355927E-11 +* Energy of state 2 -154.0066187961679 +* S^2 of state 2 0.1626611612750775E-10 +* Saved determinants 8944769 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9299355 1.075343 + # Total weight 0.9299355 2.232889 + +.. >>>>> [ RES MEM : 6.637070 GB ] [ VIRT MEM : 14.306587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11044.611899 s ] [ CPU TIME: 751912.266668 s ] <<<<< .. + +* Number of generators 8574023 + +.. >>>>> [ RES MEM : 6.637070 GB ] [ VIRT MEM : 14.306587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11044.630557 s ] [ CPU TIME: 751913.588813 s ] <<<<< .. + +* Number of selectors 8574023 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1316312507363 +* PT2 Energy denominator -154.0066187961679 + +.. >>>>> [ RES MEM : 9.618389 GB ] [ VIRT MEM : 17.301720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11052.409078 s ] [ CPU TIME: 752215.470944 s ] <<<<< .. + +* Number of generators 2545773 + +.. >>>>> [ RES MEM : 9.618389 GB ] [ VIRT MEM : 17.301720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11052.414592 s ] [ CPU TIME: 752215.476392 s ] <<<<< .. + +* Number of selectors 2545773 +* Number of comb teeth 100 +* pt2_n_tasks_max 255 +* Number of tasks 2846051 +* Number of fragmented tasks 10717 +* Number of threads for PT2 72 +* Memory (Gb) 11.18750447671860 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1975662933 0.139E-02 0.3699408596 0.0127642770 300.2702 + 4 -154.1979591475 0.118E-02 0.3706312884 0.0128695480 372.0812 + 6 -154.1977510221 0.832E-03 0.3679329445 0.0128655254 481.2441 + 7 -154.1978882524 0.716E-03 0.3681002332 0.0129056569 498.5212 + 8 -154.1976653402 0.658E-03 0.3670543265 0.0128541609 527.2338 + 9 -154.1977648852 0.602E-03 0.3674417802 0.0128728890 589.2882 + 10 -154.1980010583 0.580E-03 0.3692363506 0.0129066564 593.2751 + 12 -154.1977227969 0.579E-03 0.3673480923 0.0128628436 627.1623 + 13 -154.1974198902 0.615E-03 0.3652207797 0.0128179549 646.0701 + 14 -154.1974800806 0.572E-03 0.3651974315 0.0128431329 680.5252 + 15 -154.1972924295 0.615E-03 0.3635227570 0.0128268522 713.0510 + 17 -154.1974622450 0.584E-03 0.3646423240 0.0128545109 717.8067 + 18 -154.1974906303 0.551E-03 0.3649081986 0.0128567189 762.5492 + 19 -154.1975517107 0.511E-03 0.3654995302 0.0128639772 781.8309 + 20 -154.1974181488 0.503E-03 0.3648011000 0.0128400078 813.1091 + 22 -154.1975192510 0.440E-03 0.3653800085 0.0128604101 866.1162 + 25 -154.1973716589 0.412E-03 0.3642926244 0.0128389432 885.3551 + 26 -154.1973216380 0.383E-03 0.3641048491 0.0128264042 886.9304 + 27 -154.1973110269 0.368E-03 0.3641121936 0.0128229082 913.2862 + 28 -154.1973864526 0.363E-03 0.3642708553 0.0128443313 960.0528 + 29 -154.1975441600 0.385E-03 0.3654683312 0.0128655981 987.3782 + 30 -154.1975603092 0.372E-03 0.3654304266 0.0128721911 1030.8091 + 32 -154.1974170565 0.375E-03 0.3643056413 0.0128515595 1093.0058 + 35 -154.1975094151 0.356E-03 0.3644240237 0.0128813613 1116.0831 + 37 -154.1975622271 0.340E-03 0.3651810262 0.0128777329 1120.5141 + 38 -154.1975830961 0.328E-03 0.3651395936 0.0128873327 1162.4681 + 41 -154.1975311609 0.313E-03 0.3649116219 0.0128763318 1187.7752 + 42 -154.1975499908 0.314E-03 0.3649354903 0.0128821825 1243.3663 + 43 -154.1975585529 0.308E-03 0.3648965182 0.0128881737 1251.7930 + 45 -154.1975365846 0.297E-03 0.3646564779 0.0128880589 1290.6661 + 47 -154.1973153334 0.304E-03 0.3634577049 0.0128425120 1295.0411 + 50 -154.1973041155 0.286E-03 0.3633272261 0.0128426816 1306.7377 + 51 -154.1972700648 0.278E-03 0.3629754727 0.0128424122 1341.6082 + 52 -154.1972766182 0.272E-03 0.3630824559 0.0128421241 1344.6211 + 53 -154.1972722074 0.267E-03 0.3630749621 0.0128415506 1358.2821 + 54 -154.1973142027 0.262E-03 0.3633949441 0.0128470803 1367.1791 + 55 -154.1973577248 0.261E-03 0.3636600313 0.0128541409 1382.0384 + 58 -154.1972864027 0.255E-03 0.3630923135 0.0128457411 1383.5421 + 61 -154.1972808050 0.243E-03 0.3628692132 0.0128514327 1400.5682 + 62 -154.1972898529 0.239E-03 0.3629100374 0.0128542028 1449.2374 + 63 -154.1972784379 0.236E-03 0.3628096186 0.0128534457 1462.3216 + 69 -154.1972161449 0.216E-03 0.3624524234 0.0128413719 1468.2081 + 71 -154.1971991616 0.210E-03 0.3622792330 0.0128409460 1470.0875 + 74 -154.1971638905 0.206E-03 0.3621639718 0.0128316017 1490.5211 + 75 -154.1972108936 0.209E-03 0.3624394820 0.0128403278 1501.7034 + 76 -154.1972084908 0.206E-03 0.3624038823 0.0128408842 1518.0023 + 80 -154.1972959670 0.201E-03 0.3629345037 0.0128561616 1539.2834 + 84 -154.1972930696 0.200E-03 0.3629334987 0.0128565269 1579.5189 + 87 -154.1972860837 0.195E-03 0.3628736135 0.0128551042 1588.0173 + 91 -154.1972599715 0.193E-03 0.3627567483 0.0128491639 1616.9831 + 92 -154.1972579305 0.191E-03 0.3627589612 0.0128486427 1623.9841 + 94 -154.1972927616 0.189E-03 0.3629797562 0.0128541038 1631.4791 + 96 -154.1973156657 0.190E-03 0.3631130166 0.0128583551 1638.2445 + 97 -154.1972747315 0.184E-03 0.3629480831 0.0128487903 1644.7711 + 98 -154.1972676522 0.182E-03 0.3629464349 0.0128465931 1671.5391 + 104 -154.1973068485 0.180E-03 0.3630542672 0.0128572580 1711.5460 + 107 -154.1973246375 0.175E-03 0.3631153263 0.0128626470 1732.2752 + 123 -154.1972933725 0.160E-03 0.3624537308 0.0128718188 1735.4504 + 124 -154.1972897695 0.159E-03 0.3624518447 0.0128704809 1759.3883 + 126 -154.1972702159 0.157E-03 0.3623785240 0.0128657082 1779.9607 + 131 -154.1972006535 0.149E-03 0.3618090821 0.0128578865 1789.4372 + 134 -154.1972124472 0.149E-03 0.3618589317 0.0128606872 1794.5274 + 136 -154.1972193639 0.147E-03 0.3618882675 0.0128621180 1799.3543 + 137 -154.1972325747 0.147E-03 0.3619688656 0.0128644279 1800.3984 + 138 -154.1972431368 0.148E-03 0.3620287894 0.0128666509 1814.1394 + 142 -154.1972621035 0.145E-03 0.3621184780 0.0128705491 1839.5688 + 147 -154.1972516650 0.147E-03 0.3619713326 0.0128712008 1854.7597 + 149 -154.1972620955 0.145E-03 0.3621008155 0.0128710490 1863.2072 + 151 -154.1972504975 0.143E-03 0.3620747371 0.0128679591 1876.9566 + 152 -154.1972509188 0.142E-03 0.3620832642 0.0128682027 1879.5292 + 154 -154.1972664907 0.142E-03 0.3622421197 0.0128689584 1884.8021 + 155 -154.1972707052 0.142E-03 0.3622728668 0.0128696659 1888.5432 + 156 -154.1972934291 0.143E-03 0.3624091971 0.0128734069 1909.6471 + 158 -154.1973189104 0.142E-03 0.3626540479 0.0128752394 1913.2512 + 162 -154.1973525945 0.136E-03 0.3629791382 0.0128776002 1924.3578 + 163 -154.1973764229 0.137E-03 0.3631573795 0.0128807817 1945.8819 + 165 -154.1974112114 0.139E-03 0.3633739255 0.0128866327 1955.7662 + 170 -154.1974267253 0.137E-03 0.3635257829 0.0128878876 1961.2215 + 171 -154.1974280747 0.136E-03 0.3635473427 0.0128878300 1964.3835 + 173 -154.1974425786 0.136E-03 0.3636840496 0.0128890837 1967.8148 + 176 -154.1974008892 0.133E-03 0.3633912393 0.0128826290 1984.3453 + 179 -154.1974068176 0.131E-03 0.3634237846 0.0128840023 1985.6518 + 180 -154.1974229160 0.131E-03 0.3635139748 0.0128872136 1995.1323 + 181 -154.1974251798 0.131E-03 0.3635552231 0.0128869231 1999.6022 + 186 -154.1974173542 0.126E-03 0.3634641436 0.0128869856 2002.5354 + 190 -154.1974038214 0.124E-03 0.3633832416 0.0128846581 2007.6805 + 192 -154.1973824925 0.124E-03 0.3632658051 0.0128807897 2010.3607 + 193 -154.1973787699 0.123E-03 0.3632429654 0.0128800620 2032.1936 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.856926 GB ] [ VIRT MEM : 17.004711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13101.650354 s ] [ CPU TIME: 896839.170332 s ] <<<<< .. + +* Number of generators 6057966 + +.. >>>>> [ RES MEM : 9.856926 GB ] [ VIRT MEM : 17.004711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13101.663536 s ] [ CPU TIME: 896839.183425 s ] <<<<< .. + +* Number of selectors 6057966 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6679689 +* Number of fragmented tasks 19271 +* Number of threads for PT2 72 +* Memory (Gb) 11.36608293958008 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0744398802 0.110E-02 0.3730812131 0.0134156740 450.3814 + 4 -154.0744316842 0.844E-03 0.3753562685 0.0133443051 558.8894 + 5 -154.0744993569 0.634E-03 0.3759345043 0.0133617960 637.0262 + 6 -154.0753423905 0.102E-02 0.3794552266 0.0135572312 743.5864 + 7 -154.0752198435 0.885E-03 0.3779247227 0.0135408048 806.9762 + 8 -154.0751021639 0.771E-03 0.3760963412 0.0135606125 919.6394 + 9 -154.0750417431 0.672E-03 0.3753276876 0.0135514081 1005.8873 + 12 -154.0748530279 0.504E-03 0.3741565036 0.0135122633 1104.6374 + 13 -154.0749703122 0.478E-03 0.3746397272 0.0135411614 1125.3946 + 14 -154.0749637655 0.442E-03 0.3745163044 0.0135394928 1217.3494 + 15 -154.0751610983 0.472E-03 0.3761553813 0.0135651467 1267.8824 + 18 -154.0752191509 0.393E-03 0.3768087714 0.0135651111 1327.6424 + 19 -154.0750823704 0.400E-03 0.3754495831 0.0135571424 1399.4754 + 20 -154.0749412966 0.405E-03 0.3745396753 0.0135378451 1472.8099 + 21 -154.0748561446 0.395E-03 0.3740922058 0.0135201534 1483.5325 + 22 -154.0746391994 0.461E-03 0.3726405779 0.0134885081 1526.8104 + 23 -154.0746740096 0.442E-03 0.3728130928 0.0134962983 1548.4197 + 24 -154.0747848234 0.437E-03 0.3737818359 0.0135064457 1586.5495 + 26 -154.0747507053 0.399E-03 0.3735651673 0.0135015229 1631.5584 + 27 -154.0748624898 0.400E-03 0.3739232017 0.0135287967 1687.2994 + 28 -154.0747812832 0.394E-03 0.3736698038 0.0135094546 1762.4570 + 29 -154.0748167476 0.382E-03 0.3739004355 0.0135182148 1842.1559 + 30 -154.0748473052 0.370E-03 0.3736583694 0.0135370072 1894.2570 + 32 -154.0749609560 0.351E-03 0.3743107832 0.0135594456 1949.1276 + 33 -154.0749352989 0.341E-03 0.3741903240 0.0135542463 1977.9075 + 34 -154.0748881668 0.334E-03 0.3739208607 0.0135438345 2067.2105 + 37 -154.0748488911 0.315E-03 0.3739501787 0.0135302113 2080.9479 + 38 -154.0748381015 0.307E-03 0.3740040983 0.0135247292 2097.6724 + 41 -154.0748003701 0.285E-03 0.3735310852 0.0135272817 2187.6945 + 42 -154.0747560246 0.282E-03 0.3733253084 0.0135169476 2300.6096 + 43 -154.0747144406 0.279E-03 0.3729541835 0.0135135077 2317.1746 + 45 -154.0746787497 0.269E-03 0.3727760475 0.0135063488 2323.2704 + 47 -154.0746147540 0.269E-03 0.3724340666 0.0134912469 2397.2717 + 48 -154.0746506167 0.266E-03 0.3724187583 0.0135054539 2407.5784 + 49 -154.0746274266 0.261E-03 0.3722200541 0.0135033514 2453.8465 + 50 -154.0747224224 0.265E-03 0.3727377424 0.0135205623 2459.8118 + 51 -154.0747377691 0.260E-03 0.3727987562 0.0135230149 2480.5443 + 52 -154.0746950116 0.259E-03 0.3724477009 0.0135194390 2557.5239 + 58 -154.0747432948 0.232E-03 0.3726668935 0.0135340458 2619.0287 + 61 -154.0746539614 0.228E-03 0.3720052053 0.0135212363 2656.7579 + 63 -154.0745998234 0.224E-03 0.3716135492 0.0135137524 2739.8735 + 68 -154.0745849620 0.223E-03 0.3717856979 0.0135044102 2787.1577 + 71 -154.0745602477 0.216E-03 0.3715410478 0.0135035617 2840.4614 + 74 -154.0744524619 0.215E-03 0.3706861073 0.0134924789 2899.3041 + 76 -154.0743864924 0.217E-03 0.3702412590 0.0134838353 2911.9279 + 77 -154.0743617058 0.216E-03 0.3700461452 0.0134804410 2922.3285 + 80 -154.0743663077 0.219E-03 0.3703352618 0.0134740685 2983.3561 + 82 -154.0743250642 0.212E-03 0.3699564791 0.0134719164 3020.1014 + 84 -154.0743455774 0.208E-03 0.3700845688 0.0134753610 3048.8721 + 85 -154.0743679515 0.207E-03 0.3702894208 0.0134770836 3055.6610 + 86 -154.0743929805 0.206E-03 0.3704160867 0.0134822069 3073.0722 + 87 -154.0744268683 0.207E-03 0.3706269275 0.0134879117 3088.2875 + 90 -154.0743839820 0.204E-03 0.3702643338 0.0134832954 3100.3866 + 91 -154.0743850876 0.202E-03 0.3702689387 0.0134830783 3134.1582 + 92 -154.0743900075 0.200E-03 0.3702428367 0.0134857179 3179.5424 + 94 -154.0743746139 0.197E-03 0.3702024508 0.0134810527 3186.2892 + 96 -154.0744496879 0.201E-03 0.3707194071 0.0134918149 3200.7754 + 97 -154.0744396063 0.200E-03 0.3706290194 0.0134906902 3226.6759 + 101 -154.0744236042 0.196E-03 0.3703924517 0.0134920059 3230.6453 + 103 -154.0744102792 0.193E-03 0.3702968849 0.0134891009 3283.5862 + 104 -154.0744087227 0.197E-03 0.3702430044 0.0134902403 3294.3374 + 105 -154.0744031125 0.195E-03 0.3701854590 0.0134902266 3329.3612 + 109 -154.0744150190 0.190E-03 0.3703504538 0.0134894236 3344.7574 + 111 -154.0743960690 0.188E-03 0.3702351998 0.0134858533 3380.9604 + 113 -154.0743975941 0.185E-03 0.3702035040 0.0134873066 3415.9867 + 115 -154.0743860464 0.182E-03 0.3700484167 0.0134881143 3454.8428 + 120 -154.0744048530 0.177E-03 0.3701178178 0.0134923488 3491.4832 + 122 -154.0743670458 0.177E-03 0.3698819850 0.0134856179 3545.7430 + 124 -154.0743850610 0.178E-03 0.3699952048 0.0134888028 3563.5634 + 125 -154.0743942547 0.176E-03 0.3700390636 0.0134906395 3598.4124 + 128 -154.0744310365 0.174E-03 0.3701153266 0.0135022732 3630.2458 + 131 -154.0744414390 0.173E-03 0.3701447776 0.0135047316 3686.0020 + 136 -154.0744624671 0.167E-03 0.3702979853 0.0135074495 3687.8054 + 137 -154.0744219951 0.168E-03 0.3700063557 0.0135024429 3706.6293 + 138 -154.0744384202 0.168E-03 0.3700317167 0.0135076888 3728.4645 + 139 -154.0744356403 0.167E-03 0.3699745347 0.0135085994 3737.0119 + 142 -154.0744272013 0.164E-03 0.3698753031 0.0135087172 3787.0755 + 143 -154.0744330798 0.163E-03 0.3699272507 0.0135091816 3807.2635 + 147 -154.0744212566 0.159E-03 0.3698742378 0.0135066184 3836.4124 + 149 -154.0743997577 0.158E-03 0.3697503572 0.0135027907 3847.2510 + 150 -154.0743703242 0.153E-03 0.3694687158 0.0135014778 3854.5850 + 151 -154.0743638500 0.152E-03 0.3694426350 0.0134996969 3874.9500 + 152 -154.0743395473 0.153E-03 0.3692746972 0.0134958342 3889.7439 + 153 -154.0743527839 0.153E-03 0.3693872936 0.0134973136 3895.5641 + 154 -154.0743228338 0.155E-03 0.3691651546 0.0134932758 3910.4730 + 156 -154.0743220007 0.153E-03 0.3691893393 0.0134926799 3911.5695 + 157 -154.0743424876 0.151E-03 0.3693759675 0.0134946232 3935.9616 + 158 -154.0743450635 0.150E-03 0.3694015513 0.0134947378 3953.4413 + 160 -154.0743417488 0.148E-03 0.3693842513 0.0134941189 3954.5786 + 163 -154.0743357351 0.145E-03 0.3693302486 0.0134934298 3969.5003 + 165 -154.0743474927 0.145E-03 0.3693654684 0.0134964111 3991.8944 + 167 -154.0743416208 0.144E-03 0.3692920814 0.0134966519 4015.5429 + 168 -154.0743524978 0.142E-03 0.3693988465 0.0134970921 4028.4318 + 170 -154.0743554244 0.141E-03 0.3693954524 0.0134980500 4045.5144 + 172 -154.0743622923 0.140E-03 0.3693491788 0.0135019327 4052.5613 + 173 -154.0743662909 0.139E-03 0.3694038074 0.0135017551 4064.7218 + 174 -154.0743412091 0.140E-03 0.3692223217 0.0134981981 4087.5773 + 175 -154.0743482337 0.140E-03 0.3692275275 0.0135005914 4111.4651 + 177 -154.0743671016 0.139E-03 0.3693892452 0.0135026024 4113.6907 + 181 -154.0743575871 0.137E-03 0.3694607499 0.0134975772 4132.0425 + 182 -154.0743552191 0.136E-03 0.3694305033 0.0134977907 4137.3282 + 183 -154.0743583146 0.136E-03 0.3694422622 0.0134986081 4150.2904 + 186 -154.0743714424 0.134E-03 0.3694682857 0.0135023293 4152.7242 + 187 -154.0743773015 0.133E-03 0.3695233317 0.0135030986 4172.3876 + 188 -154.0743845135 0.133E-03 0.3695457934 0.0135050464 4182.2729 + 190 -154.0743926816 0.129E-03 0.3695747856 0.0135060145 4194.9982 + 191 -154.0743835979 0.129E-03 0.3695607208 0.0135035708 4202.0211 +========== ================= =========== =============== =============== ================= + n_d = 12649813 + Using pt2-matching weight in selection + # PT2 weight 0.9299355 1.075343 + # Total weight 0.9299355 2.232889 + +.. >>>>> [ RES MEM : 8.765102 GB ] [ VIRT MEM : 15.009003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17336.218808 s ] [ CPU TIME: 1194832.062734 s ] <<<<< .. + +* Number of generators 8574023 + +.. >>>>> [ RES MEM : 8.765102 GB ] [ VIRT MEM : 15.009003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17336.236778 s ] [ CPU TIME: 1194832.080607 s ] <<<<< .. + +* Number of selectors 8574023 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8894495 1.124291 + # Total weight 0.8894495 2.334526 +* Correlation ratio 0.8820635279498316 + +Summary at N_det = 8944769 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13163125 -154.00661880 +# Excit. (au) 0.00000000 0.12501245 +# Excit. (eV) 0.00000000 3.40176349 +# PT2 -0.06573723 0.00012110 -0.06776244 0.00012785 +# rPT2 -0.06490123 0.00011956 -0.06685966 0.00012615 +# +# E+PT2 -154.19736848 0.00012110 -154.07438124 0.00012785 +# E+rPT2 -154.19653248 0.00011956 -154.07347846 0.00012615 +# Excit. (au) 0.00000000 0.00017126 0.12298725 0.00017610 +# Excit. (eV) 0.00000000 0.00466023 3.34665481 0.00479192 +# ============ ============================= ============================= + + N_det = 8944769 + N_states = 2 + N_sop = 323592 + + * State 1 + < S^2 > = 3.658685839355927E-012 + E = -154.131631250736 + Variance = 0.363057561254365 + PT norm = 0.113495216216008 + PT2 = -6.573723381064044E-002 + rPT2 = -6.490123041116796E-002 + E+PT2 = -154.197368484547 +/- 1.210991993396441E-004 + E+rPT2 = -154.196532481148 +/- 1.195591384570557E-004 + + * State 2 + < S^2 > = 1.626611612750775E-011 + E = -154.006618796168 + Variance = 0.369561670020114 + PT norm = 0.116200656297428 + PT2 = -6.776243955179861E-002 + rPT2 = -6.685966079578343E-002 + E+PT2 = -154.074381235720 +/- 1.278517656347422E-004 + E+rPT2 = -154.073478456964 +/- 1.261484347231412E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.125012454568434 3.40176348636516 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122987248827276 3.34665480966225 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.123054024183830 3.34847186037530 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.897568480209 + Vee = 148.830749353681 + Vecp = 0.000000000000000E+000 + T = 154.096616095751 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.092939687362 + Vee = 148.280205073920 + Vecp = 0.000000000000000E+000 + T = 153.967544037234 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0681 -154.21643925 + -0.0721 -154.22747075 + -0.0765 -154.22870323 + -0.0871 -154.22175515 + -0.1235 -154.21197320 + -0.1789 -154.20847207 + -0.2479 -154.20685676 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0694 -154.08468181 0.13175744 3.58530394 + -0.0727 -154.08670938 0.14076137 3.83031345 + -0.0771 -154.09841445 0.13028878 3.54533965 + -0.0873 -154.10210461 0.11965054 3.25585822 + -0.1250 -154.09345943 0.11851377 3.22492518 + -0.1886 -154.08774502 0.12072705 3.28515151 + -0.2583 -154.08556697 0.12128979 3.30046467 + =========== =================== =================== =================== + +* Number of unique beta determinants 1590660 +* Number of unique alpha determinants 1590660 + +.. >>>>> [ RES MEM : 12.982414 GB ] [ VIRT MEM : 22.123688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19690.451985 s ] [ CPU TIME: 1357876.106208 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 21594617 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.33803442493081 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1316312509 0.000000 0.895E-03 -154.0066187963 0.000000 0.105E-02 + 2 -154.1353654490 0.000000 0.887E-04 -154.0111071511 0.000000 0.118E-03 + 3 -154.1354300293 0.000000 0.952E-05 -154.0111828158 0.000000 0.843E-05 + 4 -154.1354489222 0.000000 0.231E-05 -154.0111952909 0.000000 0.400E-06 + 5 -154.1354554601 0.000000 0.917E-06 -154.0111963925 0.000000 0.279E-06 + 6 -154.1354579964 0.000000 0.364E-06 -154.0111967247 0.000000 0.591E-07 + 7 -154.1354589973 0.000000 0.847E-07 -154.0111969496 0.000000 0.250E-07 + 8 -154.1354592023 0.000000 0.223E-07 -154.0111970053 0.000000 0.389E-08 + 9 -154.1354592524 0.000000 0.408E-08 -154.0111970134 0.000000 0.521E-09 + 10 -154.1354592627 0.000000 0.772E-09 -154.0111970146 0.000000 0.805E-10 + 11 -154.1354592644 0.000000 0.767E-10 -154.0111970148 0.000000 0.133E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.868744 GB ] [ VIRT MEM : 46.902512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45591.214724 s ] [ CPU TIME: 3144528.941819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.826611 GB ] [ VIRT MEM : 21.962551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45593.334715 s ] [ CPU TIME: 3144536.252262 s ] <<<<< .. + +* Energy of state 1 -154.1354592643865 +* S^2 of state 1 0.2092466278328969E-11 +* Energy of state 2 -154.0111970147628 +* S^2 of state 2 0.6268145443425577E-10 +* Saved determinants 21594617 + Using pt2-matching weight in selection + # PT2 weight 0.8894495 1.124291 + # Total weight 0.8894495 2.324340 + +.. >>>>> [ RES MEM : 12.553883 GB ] [ VIRT MEM : 18.767021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45917.279724 s ] [ CPU TIME: 3147690.356611 s ] <<<<< .. + +* Number of generators 20706157 + +.. >>>>> [ RES MEM : 12.553883 GB ] [ VIRT MEM : 18.767021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45917.324754 s ] [ CPU TIME: 3147693.591478 s ] <<<<< .. + +* Number of selectors 20706157 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1354592643865 +* PT2 Energy denominator -154.0111970147628 + +.. >>>>> [ RES MEM : 15.154316 GB ] [ VIRT MEM : 21.398201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45934.049560 s ] [ CPU TIME: 3148463.063856 s ] <<<<< .. + +* Number of generators 5033744 + +.. >>>>> [ RES MEM : 15.154316 GB ] [ VIRT MEM : 21.398201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45934.060214 s ] [ CPU TIME: 3148463.074430 s ] <<<<< .. + +* Number of selectors 5033744 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5462013 +* Number of fragmented tasks 11038 +* Number of threads for PT2 72 +* Memory (Gb) 9.430482055544854 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1974452495 0.173E-02 0.3477341180 0.0119644797 755.0390 + 4 -154.1970731917 0.129E-02 0.3461555987 0.0118822907 896.2196 + 5 -154.1970386788 0.976E-03 0.3459957390 0.0118744298 1019.7460 + 6 -154.1971116897 0.789E-03 0.3465260831 0.0118730088 1123.8649 + 7 -154.1969501039 0.719E-03 0.3453614058 0.0118421062 1241.2688 + 8 -154.1971683036 0.659E-03 0.3461605494 0.0118952752 1393.5821 + 9 -154.1976202236 0.721E-03 0.3483784984 0.0119886615 1498.2071 + 10 -154.1976595699 0.643E-03 0.3484107643 0.0120039673 1513.4329 + 11 -154.1975814447 0.586E-03 0.3479358859 0.0119864607 1534.6316 + 12 -154.1975557068 0.534E-03 0.3474175289 0.0119922042 1676.4089 + 13 -154.1977703540 0.537E-03 0.3496599456 0.0120001140 1715.5980 + 14 -154.1980705336 0.552E-03 0.3513064915 0.0120616879 1750.7009 + 15 -154.1979744669 0.522E-03 0.3505686320 0.0120524560 1849.3379 + 17 -154.1980831329 0.457E-03 0.3506214635 0.0120920658 1877.5139 + 18 -154.1980452582 0.433E-03 0.3505012075 0.0120816118 1951.8463 + 19 -154.1979754338 0.415E-03 0.3501012507 0.0120693955 2083.8966 + 20 -154.1978792759 0.392E-03 0.3493237436 0.0120571536 2172.5299 + 22 -154.1981803413 0.417E-03 0.3515626378 0.0120979527 2226.4659 + 24 -154.1980404738 0.407E-03 0.3508039569 0.0120697822 2313.2601 + 25 -154.1979289400 0.406E-03 0.3502165084 0.0120471554 2339.5679 + 26 -154.1977048370 0.451E-03 0.3487459078 0.0120110878 2351.7209 + 27 -154.1976860116 0.434E-03 0.3481781995 0.0120238452 2454.0529 + 28 -154.1976386170 0.406E-03 0.3478730029 0.0120187231 2539.3517 + 29 -154.1976677311 0.393E-03 0.3479185068 0.0120290802 2621.1191 + 30 -154.1976801969 0.380E-03 0.3480550954 0.0120295193 2723.2269 + 31 -154.1976524745 0.379E-03 0.3480885074 0.0120180505 2724.9396 + 32 -154.1976676486 0.367E-03 0.3481060184 0.0120227271 2808.6555 + 33 -154.1977147018 0.359E-03 0.3482995286 0.0120341626 2827.2147 + 34 -154.1977168170 0.344E-03 0.3482210063 0.0120363378 2937.3353 + 35 -154.1977504217 0.335E-03 0.3483870509 0.0120431436 2953.4745 + 36 -154.1978398447 0.338E-03 0.3487454537 0.0120633614 2973.9889 + 37 -154.1979035788 0.326E-03 0.3491256841 0.0120743733 3001.5809 + 39 -154.1978440869 0.315E-03 0.3485227516 0.0120713581 3028.6571 + 40 -154.1978228618 0.307E-03 0.3484356603 0.0120664191 3086.0340 + 41 -154.1978199744 0.300E-03 0.3483427072 0.0120680125 3146.8223 + 42 -154.1978762511 0.293E-03 0.3486038694 0.0120798809 3239.7644 + 43 -154.1979239783 0.290E-03 0.3488761492 0.0120877833 3307.8917 + 44 -154.1979205921 0.280E-03 0.3488286833 0.0120863161 3333.4900 + 47 -154.1978773132 0.265E-03 0.3484676948 0.0120848705 3431.3165 + 48 -154.1979512059 0.270E-03 0.3488764519 0.0120986783 3468.3914 + 50 -154.1979729351 0.261E-03 0.3492098979 0.0120975721 3515.1452 + 51 -154.1979571307 0.259E-03 0.3491164149 0.0120948964 3550.2254 + 53 -154.1979917767 0.250E-03 0.3493506873 0.0120993691 3554.5726 + 54 -154.1980478566 0.254E-03 0.3499073041 0.0121025963 3582.8557 + 55 -154.1980783913 0.251E-03 0.3502419457 0.0121030126 3620.7789 + 58 -154.1981500294 0.252E-03 0.3507259550 0.0121133893 3649.1336 + 60 -154.1981442833 0.244E-03 0.3505654286 0.0121158798 3652.9359 + 61 -154.1981382752 0.240E-03 0.3504983697 0.0121153905 3681.1920 + 62 -154.1981126051 0.237E-03 0.3502903071 0.0121122954 3684.2299 + 63 -154.1981039198 0.233E-03 0.3501361339 0.0121132923 3728.5369 + 67 -154.1980282136 0.230E-03 0.3496569614 0.0120996341 3764.2000 + 68 -154.1980512276 0.228E-03 0.3497716960 0.0121045481 3773.2630 + 69 -154.1980722563 0.226E-03 0.3498343423 0.0121100163 3774.9014 + 70 -154.1981191785 0.228E-03 0.3501308890 0.0121185955 3778.1517 + 71 -154.1980969359 0.225E-03 0.3498709719 0.0121187028 3844.7907 + 74 -154.1981675144 0.229E-03 0.3503854717 0.0121276763 3902.9675 + 75 -154.1981559312 0.226E-03 0.3502570288 0.0121270505 3921.3915 + 78 -154.1981294582 0.221E-03 0.3501600748 0.0121197780 3949.2511 + 80 -154.1981088688 0.218E-03 0.3501298597 0.0121144857 3971.3351 + 81 -154.1980981657 0.215E-03 0.3501031765 0.0121117719 4028.2510 + 82 -154.1981389218 0.214E-03 0.3503994584 0.0121167342 4049.3749 + 86 -154.1981836955 0.212E-03 0.3506307898 0.0121264963 4074.5042 + 87 -154.1981522268 0.212E-03 0.3503939410 0.0121231735 4133.0471 + 89 -154.1981352283 0.212E-03 0.3502514595 0.0121215346 4140.0079 + 91 -154.1980986751 0.209E-03 0.3500886545 0.0121139807 4169.9922 + 92 -154.1980829043 0.207E-03 0.3499427177 0.0121121529 4199.5186 + 95 -154.1980566518 0.200E-03 0.3496920609 0.0121099865 4232.8231 + 98 -154.1980422989 0.196E-03 0.3495952421 0.0121081840 4258.5614 + 100 -154.1979811527 0.197E-03 0.3491432541 0.0120992950 4281.2332 + 103 -154.1980298138 0.194E-03 0.3493916120 0.0121086233 4326.8369 + 104 -154.1980109755 0.193E-03 0.3492130543 0.0121072663 4349.6181 + 110 -154.1980256379 0.185E-03 0.3493635476 0.0121079002 4352.4323 + 111 -154.1980422422 0.185E-03 0.3494718327 0.0121105824 4375.8561 + 112 -154.1980172312 0.174E-03 0.3492202651 0.0121104925 4384.1054 + 113 -154.1980584507 0.177E-03 0.3494693941 0.0121180797 4394.5219 + 114 -154.1980772544 0.177E-03 0.3495875067 0.0121211112 4405.0434 + 115 -154.1980825356 0.175E-03 0.3496716801 0.0121205116 4427.7283 + 118 -154.1980638278 0.172E-03 0.3496029230 0.0121154544 4437.6478 + 120 -154.1980483229 0.171E-03 0.3494756286 0.0121131961 4455.5198 + 123 -154.1981035059 0.170E-03 0.3497823446 0.0121234329 4475.2548 + 124 -154.1981264971 0.171E-03 0.3499071576 0.0121278166 4495.7764 + 125 -154.1981179032 0.169E-03 0.3498119889 0.0121273828 4536.7716 + 128 -154.1981213965 0.166E-03 0.3497155894 0.0121314529 4556.3202 + 131 -154.1981353117 0.165E-03 0.3497566923 0.0121354554 4574.6461 + 134 -154.1981383159 0.162E-03 0.3497327382 0.0121370805 4578.6747 + 135 -154.1981406696 0.160E-03 0.3497383896 0.0121376356 4588.5844 + 136 -154.1981246480 0.160E-03 0.3496419427 0.0121349209 4608.6945 + 138 -154.1981055203 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TIME: 51129.495372 s ] [ CPU TIME: 3515583.017282 s ] <<<<< .. + +* Number of generators 15762124 + +.. >>>>> [ RES MEM : 14.850025 GB ] [ VIRT MEM : 21.253677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51129.529238 s ] [ CPU TIME: 3515583.051010 s ] <<<<< .. + +* Number of selectors 15762124 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 16378041 +* Number of fragmented tasks 19354 +* Number of threads for PT2 72 +* Memory (Gb) 9.960835253745318 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0735805094 0.798E-03 0.3471794464 0.0121895509 900.2833 + 4 -154.0737734746 0.639E-03 0.3460227863 0.0123043552 1075.8474 + 5 -154.0740508224 0.556E-03 0.3456635484 0.0124214313 1241.2653 + 6 -154.0746361850 0.763E-03 0.3485754586 0.0125450517 1418.2693 + 7 -154.0749253401 0.758E-03 0.3502644798 0.0125945047 1595.7163 + 8 -154.0748954691 0.653E-03 0.3496475724 0.0125937871 1738.1954 + 9 -154.0746891029 0.584E-03 0.3480927344 0.0125737126 1927.6825 + 10 -154.0745913434 0.530E-03 0.3468531840 0.0125789532 1969.0812 + 11 -154.0747861316 0.475E-03 0.3483353428 0.0126070628 2057.1432 + 12 -154.0747143191 0.439E-03 0.3482461373 0.0125769480 2185.7203 + 13 -154.0748451251 0.425E-03 0.3495228335 0.0125857622 2248.8972 + 14 -154.0748469077 0.393E-03 0.3493667394 0.0125839537 2372.6823 + 15 -154.0747174671 0.388E-03 0.3489685254 0.0125511889 2518.7983 + 16 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================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.8894495 1.124291 + # Total weight 0.8894495 2.324340 + +.. >>>>> [ RES MEM : 16.604115 GB ] [ VIRT MEM : 22.994312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60000.882130 s ] [ CPU TIME: 4136544.843255 s ] <<<<< .. + +* Number of generators 20706157 + +.. >>>>> [ RES MEM : 16.604115 GB ] [ VIRT MEM : 22.994312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60000.926233 s ] [ CPU TIME: 4136544.887196 s ] <<<<< .. + +* Number of selectors 20706157 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8673814 1.152895 + # Total weight 0.8673814 2.383476 + +Summary at N_det = 21594617 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13545926 -154.01119701 +# Excit. (au) 0.00000000 0.12426225 +# Excit. (eV) 0.00000000 3.38134936 +# PT2 -0.06271224 0.00012286 -0.06410540 0.00012555 +# rPT2 -0.06195982 0.00012139 -0.06330433 0.00012399 +# +# E+PT2 -154.19817150 0.00012286 -154.07530241 0.00012555 +# E+rPT2 -154.19741909 0.00012139 -154.07450134 0.00012399 +# Excit. (au) 0.00000000 0.00017376 0.12286909 0.00017567 +# Excit. (eV) 0.00000000 0.00472813 3.34343963 0.00478019 +# ============ ============================= ============================= + + N_det = 21594617 + N_states = 2 + N_sop = 604553 + + * State 1 + < S^2 > = 2.092466278328969E-012 + E = -154.135459264386 + Variance = 0.349971237927434 + PT norm = 0.110198067106603 + PT2 = -6.271223883046478E-002 + rPT2 = -6.195982266093179E-002 + E+PT2 = -154.198171503217 +/- 1.228637553171489E-004 + E+rPT2 = -154.197419087047 +/- 1.213896463094944E-004 + + * State 2 + < S^2 > = 6.268145443425577E-011 + E = -154.011197014763 + Variance = 0.352723151570354 + PT norm = 0.112490926960421 + PT2 = -6.410539524614771E-002 + rPT2 = -6.330432905790112E-002 + E+PT2 = -154.075302410009 +/- 1.255547384973224E-004 + E+rPT2 = -154.074501343821 +/- 1.239857963607338E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.124262249623712 3.38134936205205 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122869093208029 3.34343963024152 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122917743226736 3.34476346519717 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.908926137155 + Vee = 148.826766025391 + Vecp = 0.000000000000000E+000 + T = 154.108129067337 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.102897208861 + Vee = 148.271766931397 + Vecp = 0.000000000000000E+000 + T = 153.981361482660 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0649 -154.21609516 + -0.0681 -154.21627010 + -0.0721 -154.22334520 + -0.0765 -154.22577497 + -0.0871 -154.22163843 + -0.1235 -154.21285219 + -0.1789 -154.20922753 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0669 -154.09271432 0.12338084 3.35736501 + -0.0694 -154.08966633 0.12660377 3.44506532 + -0.0727 -154.08878652 0.13455868 3.66152967 + -0.0771 -154.09560324 0.13017173 3.54215470 + -0.0873 -154.09997277 0.12166566 3.31069248 + -0.1250 -154.09357369 0.11927850 3.24573451 + -0.1886 -154.08820469 0.12102284 3.29320055 + =========== =================== =================== =================== + +Wall time: 16:41:08 + diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.natorb.out new file mode 100644 index 0000000..d3ee807 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.natorb.out @@ -0,0 +1,201 @@ +Date: 24/01/2021 04:10:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.60:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024784 s ] [ CPU TIME: 0.031647 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032335 s ] [ CPU TIME: 0.032493 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043083 s ] [ CPU TIME: 0.033315 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052417 s ] [ CPU TIME: 0.034488 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097478 s ] [ CPU TIME: 1.806049 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120998 s ] [ CPU TIME: 3.258278 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 21594617 +* Dimension of the psi arrays 21594617 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1590660 +* Number of unique alpha determinants 1590660 + Read psi_coef 21594617 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.342304 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.722367 s ] [ CPU TIME: 6431.567182 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 5.342331 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.736800 s ] [ CPU TIME: 6432.590585 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9851045983 9.9851045983 + 6 1.9814167074 11.9665213057 + 7 1.9798971616 13.9464184673 + 8 1.9774121125 15.9238305798 + 9 1.9756694070 17.8994999868 + 10 1.9704796507 19.8699796376 + 11 1.9603078942 21.8302875318 + 12 1.9595584622 23.7898459939 + 13 1.9439646669 25.7338106608 + 14 1.4359542490 27.1697649098 + 15 0.5441684373 27.7139333472 + 16 0.0416714470 27.7556047941 + 17 0.0305032882 27.7861080823 + 18 0.0228527269 27.8089608092 + 19 0.0174151978 27.8263760069 + 20 0.0161906044 27.8425666113 + 21 0.0154384016 27.8580050129 + 22 0.0140489978 27.8720540107 + 23 0.0132347286 27.8852887392 + 24 0.0101943304 27.8954830697 + 25 0.0100267903 27.9055098600 + 26 0.0077354298 27.9132452898 + 27 0.0069072206 27.9201525105 + 28 0.0066208280 27.9267733384 + 29 0.0065471377 27.9333204761 + 30 0.0061187643 27.9394392404 + 31 0.0054234835 27.9448627239 + 32 0.0048242868 27.9496870107 + 33 0.0047496562 27.9544366669 + 34 0.0038544004 27.9582910672 + 35 0.0032700899 27.9615611572 + 36 0.0030168767 27.9645780339 + 37 0.0028768271 27.9674548610 + 38 0.0025344997 27.9699893607 + 39 0.0025112708 27.9725006315 + 40 0.0022389641 27.9747395956 + 41 0.0020444925 27.9767840882 + 42 0.0019358058 27.9787198940 + 43 0.0016651451 27.9803850391 + 44 0.0016514554 27.9820364944 + 45 0.0015645376 27.9836010321 + 46 0.0014619546 27.9850629867 + 47 0.0013291422 27.9863921289 + 48 0.0012930005 27.9876851295 + 49 0.0012589892 27.9889441187 + 50 0.0010286154 27.9899727341 + 51 0.0009613886 27.9909341227 + 52 0.0009338264 27.9918679491 + 53 0.0008673363 27.9927352853 + 54 0.0008529633 27.9935882486 + 55 0.0006431685 27.9942314171 + 56 0.0006184545 27.9948498716 + 57 0.0005324874 27.9953823589 + 58 0.0004843947 27.9958667537 + 59 0.0004518542 27.9963186079 + 60 0.0003716263 27.9966902342 + 61 0.0003261798 27.9970164141 + 62 0.0003257576 27.9973421716 + 63 0.0003101487 27.9976523203 + 64 0.0002913834 27.9979437037 + 65 0.0002886929 27.9982323966 + 66 0.0002722190 27.9985046156 + 67 0.0002468843 27.9987514999 + 68 0.0002269770 27.9989784769 + 69 0.0001542845 27.9991327614 + 70 0.0001365017 27.9992692631 + 71 0.0001361069 27.9994053700 + 72 0.0001286400 27.9995340100 + 73 0.0001008260 27.9996348360 + 74 0.0000818727 27.9997167087 + 75 0.0000791835 27.9997958922 + 76 0.0000691567 27.9998650489 + 77 0.0000654661 27.9999305149 + 78 0.0000278478 27.9999583628 + 79 0.0000263724 27.9999847352 + 80 0.0000152648 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.758970 s ] [ CPU TIME: 6434.158642 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.759851 s ] [ CPU TIME: 6434.221241 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:04:55 + diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.nofci.out new file mode 100644 index 0000000..2110844 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.nofci.out @@ -0,0 +1,5315 @@ +Date: 24/01/2021 04:15:29 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.60:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.125328 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002111 s ] [ CPU TIME: 0.189096 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004647 s ] [ CPU TIME: 0.334083 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005546 s ] [ CPU TIME: 0.387835 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024012 s ] [ CPU TIME: 1.515193 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026466 s ] [ CPU TIME: 1.667890 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029592 s ] [ CPU TIME: 1.855284 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044385 s ] [ CPU TIME: 2.801252 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058852 s ] [ CPU TIME: 3.778815 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059471 s ] [ CPU TIME: 3.821362 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021347 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114645 s ] [ CPU TIME: 5.466638 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117181 s ] [ CPU TIME: 5.618969 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119745 s ] [ CPU TIME: 5.788766 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021519 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122184 s ] [ CPU TIME: 5.950622 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 94.2081370000000 s + wall time : 1.61110711097717 s ( x 58.4741612510546 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072880 GB ] [ VIRT MEM : 5.168766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.725497 s ] [ CPU TIME: 101.200288 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 50.00000 % in 3.61529898643494 s 99.9669570922852 MB + Molecular integrals provided: + Size of MO map 99.9359436035156 MB + Number of MO integrals: 5230966 + cpu time : 288.393602000000 s + wall time : 4.35205912590027 s ( x 66.2660119398867 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.028168 s ] [ CPU TIME: 386.820251 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.029172 s ] [ CPU TIME: 386.891809 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039572 s ] [ CPU TIME: 387.489102 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.040168 s ] [ CPU TIME: 387.531923 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662556 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.070795 s ] [ CPU TIME: 389.399472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.125196 s ] [ CPU TIME: 393.214230 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.125820 s ] [ CPU TIME: 393.258941 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.845036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.127019 s ] [ CPU TIME: 393.340985 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.131130 s ] [ CPU TIME: 393.617383 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.131717 s ] [ CPU TIME: 393.659147 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.132767 s ] [ CPU TIME: 393.732716 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.133361 s ] [ CPU TIME: 393.774587 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.136403 s ] [ CPU TIME: 393.986822 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.137406 s ] [ CPU TIME: 394.057506 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.156988 s ] [ CPU TIME: 394.864552 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.157614 s ] [ CPU TIME: 394.908618 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.160058 s ] [ CPU TIME: 395.076099 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.161643 s ] [ CPU TIME: 395.184408 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.619171 s ] [ CPU TIME: 427.847673 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.619805 s ] [ CPU TIME: 427.893740 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.620444 s ] [ CPU TIME: 427.939243 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.621537 s ] [ CPU TIME: 428.016947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.621807 s ] [ CPU TIME: 428.036744 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.622459 s ] [ CPU TIME: 428.082851 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.631128 s ] [ CPU TIME: 428.702941 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.631731 s ] [ CPU TIME: 428.746549 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.632683 s ] [ CPU TIME: 428.806026 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.633317 s ] [ CPU TIME: 428.851285 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.634394 s ] [ CPU TIME: 428.927996 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.635051 s ] [ CPU TIME: 428.974918 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.636024 s ] [ CPU TIME: 429.044177 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.636644 s ] [ CPU TIME: 429.088754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.636919 s ] [ CPU TIME: 429.108712 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10 + 2 -153.6467075502 0.000000 0.633E-15 -153.5478097747 0.000000 0.345E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.675619 s ] [ CPU TIME: 431.865394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.676448 s ] [ CPU TIME: 431.923851 s ] <<<<< .. + +* Energy of state 1 -153.6467075501969 +* S^2 of state 1 0.1013447541363611E-14 +* Energy of state 2 -153.5478097747166 +* S^2 of state 2 0.3452418606017683E-10 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.834300 s ] [ CPU TIME: 442.210050 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.048585 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.835184 s ] [ CPU TIME: 442.273398 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.836416 s ] [ CPU TIME: 442.361728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.836708 s ] [ CPU TIME: 442.383088 s ] <<<<< .. + +* Number of generators 421 + +.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.837003 s ] [ CPU TIME: 442.403400 s ] <<<<< .. + +* Number of selectors 421 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6467075501969 +* PT2 Energy denominator -153.5478097747166 + +.. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.844618 s ] [ CPU TIME: 442.950326 s ] <<<<< .. + +* Number of generators 205 + +.. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.844961 s ] [ CPU TIME: 442.974191 s ] <<<<< .. + +* Number of selectors 205 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 205 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136620264500379E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102463 GB ] [ VIRT MEM : 7.854729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.885142 s ] [ CPU TIME: 445.219151 s ] <<<<< .. + + 3 -154.2324378406 0.138 1.3861899576 0.3368645343 1.8980 + 204 -154.3511150594 0.00 1.5749098971 0.4356991660 1.9347 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.804306 s ] [ CPU TIME: 509.999948 s ] <<<<< .. + +* Number of generators 216 + +.. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.804585 s ] [ CPU TIME: 510.018915 s ] <<<<< .. + +* Number of selectors 216 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 216 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136674642562866E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 215 -154.2234702601 0.00 1.5580229184 0.3528154165 0.7806 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.048585 + +.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.607150 s ] [ CPU TIME: 564.982380 s ] <<<<< .. + +* Number of generators 421 + +.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.607436 s ] [ CPU TIME: 565.003302 s ] <<<<< .. + +* Number of selectors 421 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9650316 1.036236 + # Total weight 0.9650316 2.122816 +* Correlation ratio 0.9809561477741812E-03 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64670755 -153.54780977 +# Excit. (au) 0.00000000 0.09889778 +# Excit. (eV) 0.00000000 2.69114660 +# PT2 -0.70440751 0.00000000 -0.67566049 0.00000000 +# rPT2 -0.49063726 0.00000000 -0.49944765 0.00000000 +# +# E+PT2 -154.35111506 0.00000000 -154.22347026 0.00000000 +# E+rPT2 -154.13734481 0.00000000 -154.04725743 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.12764480 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 3.47339326 0.00000000 +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 1.013447541363611E-015 + E = -153.646707550197 + Variance = 1.57490989713390 + PT norm = 0.660075121483130 + PT2 = -0.704407509181850 + rPT2 = -0.490637262919031 + E+PT2 = -154.351115059379 +/- 0.000000000000000E+000 + E+rPT2 = -154.137344813116 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.452418606017683E-011 + E = -153.547809774717 + Variance = 1.55802291840330 + PT norm = 0.593982673532093 + PT2 = -0.675660485348383 + rPT2 = -0.499447653485691 + E+PT2 = -154.223470260065 +/- 0.000000000000000E+000 + E+rPT2 = -154.047257428202 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.889777548033862E-002 2.69114659553852 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.127644799313805 3.47339326332812 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 9.008738491365875E-002 2.45140356326375 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.611022 s ] [ CPU TIME: 565.252761 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.023301669012 + Vee = 149.092759751930 + Vecp = 0.000000000000000E+000 + T = 153.445262586844 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.807166283545 + Vee = 148.842930388070 + Vecp = 0.000000000000000E+000 + T = 153.577854340717 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.658091 s ] [ CPU TIME: 568.526261 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.661136 s ] [ CPU TIME: 568.726400 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.678266 s ] [ CPU TIME: 569.899989 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.692821 s ] [ CPU TIME: 570.876495 s ] <<<<< .. + +* Number of unique alpha determinants 1048 +* Number of unique beta determinants 1048 + +.. >>>>> [ RES MEM : 1.125126 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.721655 s ] [ CPU TIME: 572.912195 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3198 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7461730390787125E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6468501298 0.000115 0.264E+00 -153.5478893406 0.000071 0.169E+00 + 2 -153.8283903365 0.000347 0.951E-02 -153.7097750303 0.000064 0.921E-02 + 3 -153.8376526078 0.000078 0.483E-03 -153.7161147125 0.000009 0.421E-03 + 4 -153.8382182566 0.000009 0.605E-04 -153.7166019786 0.000006 0.686E-04 + 5 -153.8383002312 0.000001 0.835E-05 -153.7166754508 0.000004 0.107E-04 + 6 -153.8383123318 0.000000 0.778E-06 -153.7166876368 0.000001 0.168E-05 + 7 -153.8383133947 0.000000 0.106E-06 -153.7166891270 0.000000 0.206E-06 + 8 -153.8383135438 0.000000 0.186E-07 -153.7166894071 0.000000 0.516E-07 + 9 -153.8383135725 0.000000 0.239E-08 -153.7166894965 0.000000 0.161E-07 + 10 -153.8383135760 0.000000 0.378E-09 -153.7166895159 0.000000 0.244E-08 + 11 -153.8383135766 0.000000 0.836E-10 -153.7166895191 0.000000 0.427E-09 + 12 -153.8383135767 0.000000 0.132E-10 -153.7166895197 0.000000 0.984E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.981741 s ] [ CPU TIME: 591.522118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.982098 s ] [ CPU TIME: 591.547504 s ] <<<<< .. + +* Energy of state 1 -153.8383135767335 +* S^2 of state 1 0.4841135102314497E-10 +* Energy of state 2 -153.7166895197064 +* S^2 of state 2 0.7412085754251708E-10 +* Saved determinants 3198 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9650316 1.036236 + # Total weight 0.9650316 2.030772 + +.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.286944 s ] [ CPU TIME: 610.839695 s ] <<<<< .. + +* Number of generators 2278 + +.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.287285 s ] [ CPU TIME: 610.864341 s ] <<<<< .. + +* Number of selectors 2278 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8383135767335 +* PT2 Energy denominator -153.7166895197064 + +.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.298656 s ] [ CPU TIME: 611.655558 s ] <<<<< .. + +* Number of generators 762 + +.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.298932 s ] [ CPU TIME: 611.675477 s ] <<<<< .. + +* Number of selectors 762 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 762 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4192723982036114E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1072505399 0.106 0.8449379215 0.0937965610 3.2528 + 753 -154.2223094081 0.00 1.1835278007 0.1359887992 3.3799 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.701861 s ] [ CPU TIME: 849.123749 s ] <<<<< .. + +* Number of generators 1520 + +.. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.702246 s ] [ CPU TIME: 849.152054 s ] <<<<< .. + +* Number of selectors 1520 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* Number of tasks 1520 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4196599274873734E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1071282902 0.493E-03 1.1816704986 0.1415082509 1.1302 +========== ================= =========== =============== =============== ================= + n_d = 4522 + Using pt2-matching weight in selection + # PT2 weight 0.9650316 1.036236 + # Total weight 0.9650316 2.030772 + +.. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.080661 s ] [ CPU TIME: 944.874902 s ] <<<<< .. + +* Number of generators 2278 + +.. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.080955 s ] [ CPU TIME: 944.896385 s ] <<<<< .. + +* Number of selectors 2278 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9437192 1.059637 + # Total weight 0.9437192 2.076633 +* Correlation ratio 0.3623507470210564 + +Summary at N_det = 3198 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.83831358 -153.71668952 +# Excit. (au) 0.00000000 0.12162406 +# Excit. (eV) 0.00000000 3.30956046 +# PT2 -0.38399583 0.00000000 -0.39017315 0.00033008 +# rPT2 -0.33802783 0.00000000 -0.34182347 0.00028918 +# +# E+PT2 -154.22230941 0.00000000 -154.10686267 0.00033008 +# E+rPT2 -154.17634141 0.00000000 -154.05851299 0.00028918 +# Excit. (au) 0.00000000 0.00000000 0.11544673 0.00033008 +# Excit. (eV) 0.00000000 0.00000000 3.14146686 0.00898189 +# ============ ============================= ============================= + + N_det = 3198 + N_states = 2 + N_sop = 997 + + * State 1 + < S^2 > = 4.841135102314497E-011 + E = -153.838313576734 + Variance = 1.18352780074749 + PT norm = 0.368766591697114 + PT2 = -0.383995831346980 + rPT2 = -0.338027832346287 + E+PT2 = -154.222309408081 +/- 0.000000000000000E+000 + E+rPT2 = -154.176341409080 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 7.412085754251708E-011 + E = -153.716689519706 + Variance = 1.18045568982138 + PT norm = 0.376093558170361 + PT2 = -0.390173154907072 + rPT2 = -0.341823468051367 + E+PT2 = -154.106862674613 +/- 3.300783909562652E-004 + E+rPT2 = -154.058512987758 +/- 2.891755593804448E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121624057027134 3.30956045689040 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.115446733467042 3.14146685531504 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.117828421322059 3.20627590821371 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.933056871482 + Vee = 149.320094866596 + Vecp = 0.000000000000000E+000 + T = 153.936076648112 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.091572649308 + Vee = 148.749895080917 + Vecp = 0.000000000000000E+000 + T = 153.786416268644 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4906 -154.26271834 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4994 -154.08292177 0.17979657 4.89251588 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1910 +* Number of unique beta determinants 1910 + +.. >>>>> [ RES MEM : 1.182907 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.168662 s ] [ CPU TIME: 951.082944 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7721 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1600662991404533E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8383278188 0.000011 0.361E-01 -153.7167174589 0.000023 0.428E-01 + 2 -153.9160566585 0.000011 0.323E-02 -153.8026459393 0.000015 0.434E-02 + 3 -153.9178340732 0.000002 0.300E-03 -153.8046664706 0.000003 0.411E-03 + 4 -153.9180907196 0.000000 0.931E-05 -153.8049612496 0.000000 0.966E-05 + 5 -153.9181061820 0.000000 0.707E-06 -153.8049776408 0.000000 0.790E-06 + 6 -153.9181075330 0.000000 0.109E-06 -153.8049789589 0.000000 0.106E-06 + 7 -153.9181077558 0.000000 0.170E-07 -153.8049791715 0.000000 0.234E-07 + 8 -153.9181077894 0.000000 0.315E-08 -153.8049792135 0.000000 0.372E-08 + 9 -153.9181077947 0.000000 0.413E-09 -153.8049792199 0.000000 0.542E-09 + 10 -153.9181077954 0.000000 0.530E-10 -153.8049792208 0.000000 0.109E-09 + 11 -153.9181077955 -0.000000 0.687E-11 -153.8049792210 0.000000 0.190E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.194160 GB ] [ VIRT MEM : 8.072456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.490553 s ] [ CPU TIME: 974.169815 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.491490 s ] [ CPU TIME: 974.237620 s ] <<<<< .. + +* Energy of state 1 -153.9181077955114 +* S^2 of state 1 -0.2574644516838544E-11 +* Energy of state 2 -153.8049792210296 +* S^2 of state 2 0.1442063464157142E-11 +* Saved determinants 7721 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9437192 1.059637 + # Total weight 0.9437192 2.087241 + +.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.756134 s ] [ CPU TIME: 987.061669 s ] <<<<< .. + +* Number of generators 6748 + +.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.756432 s ] [ CPU TIME: 987.083923 s ] <<<<< .. + +* Number of selectors 6748 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9181077955114 +* PT2 Energy denominator -153.8049792210296 + +.. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.768392 s ] [ CPU TIME: 987.940922 s ] <<<<< .. + +* Number of generators 1848 + +.. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.768672 s ] [ CPU TIME: 987.961737 s ] <<<<< .. + +* Number of selectors 1848 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 1848 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9146249651908875E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2064264113 0.527E-03 0.9848948491 0.0916991124 4.1738 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.181606 s ] [ CPU TIME: 1293.225460 s ] <<<<< .. + +* Number of generators 4913 + +.. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.181909 s ] [ CPU TIME: 1293.248290 s ] <<<<< .. + +* Number of selectors 4913 +* Number of comb teeth 74 +* pt2_n_tasks_max 1 +* Number of tasks 4913 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9161437120288611E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0865774616 0.233E-03 0.9584726308 0.0900143781 2.4076 +========== ================= =========== =============== =============== ================= + n_d = 10919 + Using pt2-matching weight in selection + # PT2 weight 0.9437192 1.059637 + # Total weight 0.9437192 2.087241 + +.. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.037833 s ] [ CPU TIME: 1492.119788 s ] <<<<< .. + +* Number of generators 6748 + +.. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.038145 s ] [ CPU TIME: 1492.142921 s ] <<<<< .. + +* Number of selectors 6748 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9804360 1.019954 + # Total weight 0.9804360 2.009075 +* Correlation ratio 0.5073307247608990 + +Summary at N_det = 7721 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91810780 -153.80497922 +# Excit. (au) 0.00000000 0.11312857 +# Excit. (eV) 0.00000000 3.07838651 +# PT2 -0.28822664 0.00000931 -0.28239217 0.00034494 +# rPT2 -0.26402484 0.00000853 -0.25903372 0.00031640 +# +# E+PT2 -154.20633444 0.00000931 -154.08737139 0.00034494 +# E+rPT2 -154.18213264 0.00000853 -154.06401294 0.00031640 +# Excit. (au) 0.00000000 0.00001317 0.11896305 0.00034506 +# Excit. (eV) 0.00000000 0.00035826 3.23715061 0.00938959 +# ============ ============================= ============================= + + N_det = 7721 + N_states = 2 + N_sop = 1561 + + * State 1 + < S^2 > = -2.574644516838544E-012 + E = -153.918107795511 + Variance = 0.984654192305862 + PT norm = 0.302762047746308 + PT2 = -0.288226639665033 + rPT2 = -0.264024840288833 + E+PT2 = -154.206334435176 +/- 9.309517183970231E-006 + E+rPT2 = -154.182132635800 +/- 8.527816132889131E-006 + + * State 2 + < S^2 > = 1.442063464157142E-012 + E = -153.804979221030 + Variance = 0.962584605539351 + PT norm = 0.300292089125640 + PT2 = -0.282392168878131 + rPT2 = -0.259033715797671 + E+PT2 = -154.087371389908 +/- 3.449353936880829E-004 + E+rPT2 = -154.064012936827 +/- 3.164035925362935E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.113128574481834 3.07838651169095 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.118963045268736 3.23715061046545 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.118119698973004 3.21420197990631 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.037333227461 + Vee = 149.255545696705 + Vecp = 0.000000000000000E+000 + T = 154.025107955204 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.154533140806 + Vee = 148.650590577410 + Vecp = 0.000000000000000E+000 + T = 153.860391562327 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3380 -154.20279434 + -0.4906 -154.24041672 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3418 -154.08122125 0.12157308 3.30817341 + -0.4994 -154.08223896 0.15817776 4.30423776 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3769 +* Number of unique beta determinants 3769 + +.. >>>>> [ RES MEM : 1.335449 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.158613 s ] [ CPU TIME: 1500.702982 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18643 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3598319739103317E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9181144771 0.000005 0.288E-01 -153.8049940255 0.000011 0.299E-01 + 2 -153.9901992416 0.000006 0.270E-02 -153.8783983601 0.000008 0.273E-02 + 3 -153.9917491477 0.000002 0.209E-03 -153.8798219919 0.000002 0.244E-03 + 4 -153.9919707614 0.000000 0.866E-05 -153.8800387724 0.000000 0.490E-05 + 5 -153.9919848883 0.000000 0.594E-06 -153.8800487885 0.000000 0.429E-06 + 6 -153.9919858909 0.000000 0.504E-07 -153.8800495802 0.000000 0.674E-07 + 7 -153.9919859793 0.000000 0.482E-08 -153.8800497064 0.000000 0.113E-07 + 8 -153.9919859887 0.000000 0.431E-09 -153.8800497279 0.000000 0.256E-08 + 9 -153.9919859895 0.000000 0.384E-10 -153.8800497307 0.000000 0.303E-09 + 10 -153.9919859896 0.000000 0.457E-11 -153.8800497311 0.000000 0.374E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.370628 GB ] [ VIRT MEM : 8.514015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.841289 s ] [ CPU TIME: 1549.686774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.361549 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.842965 s ] [ CPU TIME: 1549.807660 s ] <<<<< .. + +* Energy of state 1 -153.9919859895840 +* S^2 of state 1 0.4909533768079937E-11 +* Energy of state 2 -153.8800497311354 +* S^2 of state 2 0.2333285072240742E-10 +* Saved determinants 18643 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9804360 1.019954 + # Total weight 0.9804360 2.017808 + +.. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.351827 s ] [ CPU TIME: 1574.143542 s ] <<<<< .. + +* Number of generators 17576 + +.. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.352160 s ] [ CPU TIME: 1574.167521 s ] <<<<< .. + +* Number of selectors 17576 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9919859895840 +* PT2 Energy denominator -153.8800497311354 + +.. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.368684 s ] [ CPU TIME: 1575.336854 s ] <<<<< .. + +* Number of generators 4520 + +.. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.368989 s ] [ CPU TIME: 1575.358154 s ] <<<<< .. + +* Number of selectors 4520 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* Number of tasks 4520 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2110771924257278 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1997708747 0.123E-02 0.7882221769 0.0591930043 6.5995 + 43 -154.1997778236 0.604E-04 0.7887005293 0.0591766670 7.7540 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.471506 s ] [ CPU TIME: 2136.860202 s ] <<<<< .. + +* Number of generators 13093 + +.. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.471830 s ] [ CPU TIME: 2136.884497 s ] <<<<< .. + +* Number of selectors 13093 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 13425 +* Number of fragmented tasks 332 +* Number of threads for PT2 72 +* Memory (Gb) 0.2115397010371089 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0807629496 0.144E-02 0.7628073625 0.0570778880 2.7325 + 7 -154.0809995478 0.529E-03 0.7640941591 0.0571091243 3.7874 + 11 -154.0808262037 0.301E-03 0.7637071029 0.0570486509 4.7936 +========== ================= =========== =============== =============== ================= + n_d = 26365 + Using pt2-matching weight in selection + # PT2 weight 0.9804360 1.019954 + # Total weight 0.9804360 2.017808 + +.. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.154746 s ] [ CPU TIME: 2536.656467 s ] <<<<< .. + +* Number of generators 17576 + +.. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.155097 s ] [ CPU TIME: 2536.681955 s ] <<<<< .. + +* Number of selectors 17576 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.082011 0.9242049 + # Total weight 1.082011 1.828384 +* Correlation ratio 0.6380554679680414 + +Summary at N_det = 18643 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99198599 -153.88004973 +# Excit. (au) 0.00000000 0.11193626 +# Excit. (eV) 0.00000000 3.04594193 +# PT2 -0.20774132 0.00004183 -0.20090262 0.00026976 +# rPT2 -0.19613658 0.00003949 -0.19005551 0.00025520 +# +# E+PT2 -154.19972731 0.00004183 -154.08095235 0.00026976 +# E+rPT2 -154.18812257 0.00003949 -154.07010524 0.00025520 +# Excit. (au) 0.00000000 0.00005916 0.11877495 0.00027299 +# Excit. (eV) 0.00000000 0.00160969 3.23203237 0.00742832 +# ============ ============================= ============================= + + N_det = 18643 + N_states = 2 + N_sop = 2870 + + * State 1 + < S^2 > = 4.909533768079937E-012 + E = -153.991985989584 + Variance = 0.788442770836625 + PT norm = 0.243241892196928 + PT2 = -0.207741315605131 + rPT2 = -0.196136577617937 + E+PT2 = -154.199727305189 +/- 4.182897937932369E-005 + E+rPT2 = -154.188122567202 +/- 3.949235055537098E-005 + + * State 2 + < S^2 > = 2.333285072240742E-011 + E = -153.880049731135 + Variance = 0.764330562073435 + PT norm = 0.238900342069640 + PT2 = -0.200902620713997 + rPT2 = -0.190055511529930 + E+PT2 = -154.080952351849 +/- 2.697618874029692E-004 + E+rPT2 = -154.070105242665 +/- 2.551969372994788E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.111936258448509 3.04594192718634 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.118774953339643 3.23203236637787 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.118017324536538 3.21141622850971 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.090161025703 + Vee = 149.180378369009 + Vecp = 0.000000000000000E+000 + T = 154.079224887069 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.234464323218 + Vee = 148.582998695050 + Vecp = 0.000000000000000E+000 + T = 153.932844116992 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2640 -154.20542813 + -0.3380 -154.20427094 + -0.4906 -154.22742716 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2590 -154.08689136 0.11853677 3.22555106 + -0.3418 -154.08426084 0.12001010 3.26564232 + -0.4994 -154.08345500 0.14397216 3.91768358 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7606 +* Number of unique beta determinants 7606 + +.. >>>>> [ RES MEM : 1.617561 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.443292 s ] [ CPU TIME: 2557.041141 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 45020 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8229955658316612E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9919861441 0.000000 0.234E-01 -153.8800512781 0.000001 0.207E-01 + 2 -154.0601709580 0.000003 0.195E-02 -153.9402668599 0.000003 0.135E-02 + 3 -154.0617692964 0.000001 0.240E-03 -153.9414451846 0.000001 0.252E-03 + 4 -154.0620140845 0.000000 0.109E-04 -153.9416296493 0.000000 0.570E-05 + 5 -154.0620317749 0.000000 0.946E-06 -153.9416418076 0.000000 0.469E-06 + 6 -154.0620333223 0.000000 0.773E-07 -153.9416427880 0.000000 0.756E-07 + 7 -154.0620334670 0.000000 0.559E-08 -153.9416429587 0.000000 0.158E-07 + 8 -154.0620334793 0.000000 0.515E-09 -153.9416429923 0.000000 0.217E-08 + 9 -154.0620334805 0.000000 0.530E-10 -153.9416429971 0.000000 0.247E-09 + 10 -154.0620334806 -0.000000 0.624E-11 -153.9416429976 0.000000 0.349E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.671219 GB ] [ VIRT MEM : 8.626991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.707557 s ] [ CPU TIME: 2719.561539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.649105 GB ] [ VIRT MEM : 8.596222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.711080 s ] [ CPU TIME: 2719.815318 s ] <<<<< .. + +* Energy of state 1 -154.0620334806321 +* S^2 of state 1 -0.1346077348109441E-11 +* Energy of state 2 -153.9416429975976 +* S^2 of state 2 0.5728878070959645E-11 +* Saved determinants 45020 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.082011 0.9242049 + # Total weight 1.082011 1.832545 + +.. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.574633 s ] [ CPU TIME: 2757.752936 s ] <<<<< .. + +* Number of generators 43689 + +.. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.575099 s ] [ CPU TIME: 2757.786835 s ] <<<<< .. + +* Number of selectors 43689 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0620334806321 +* PT2 Energy denominator -153.9416429975976 + +.. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.605526 s ] [ CPU TIME: 2759.971403 s ] <<<<< .. + +* Number of generators 11711 + +.. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.605834 s ] [ CPU TIME: 2759.994359 s ] <<<<< .. + +* Number of selectors 11711 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 11989 +* Number of fragmented tasks 278 +* Number of threads for PT2 72 +* Memory (Gb) 0.5000244713202119 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1988683156 0.103E-02 0.5840407119 0.0344933223 6.4003 + 12 -154.1982557077 0.216E-03 0.5810424262 0.0343677820 7.7238 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.129547 s ] [ CPU TIME: 3353.592385 s ] <<<<< .. + +* Number of generators 32068 + +.. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.129905 s ] [ CPU TIME: 3353.618805 s ] <<<<< .. + +* Number of selectors 32068 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 36887 +* Number of fragmented tasks 4035 +* Number of threads for PT2 72 +* Memory (Gb) 0.5011076866090298 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0800832429 0.867E-03 0.5827610641 0.0354032886 4.5413 + 6 -154.0790002945 0.664E-03 0.5782058125 0.0351311639 5.9543 + 8 -154.0787031331 0.535E-03 0.5771610635 0.0350461218 7.0883 + 11 -154.0787550386 0.411E-03 0.5775673795 0.0350603856 8.1582 + 14 -154.0790210018 0.360E-03 0.5788594688 0.0351242780 9.6319 + 19 -154.0790158801 0.276E-03 0.5787692390 0.0351301048 11.3014 + 22 -154.0790974751 0.251E-03 0.5790433770 0.0351540317 12.7024 + 27 -154.0790619934 0.201E-03 0.5787315002 0.0351509731 14.0763 +========== ================= =========== =============== =============== ================= + n_d = 63667 + Using pt2-matching weight in selection + # PT2 weight 1.082011 0.9242049 + # Total weight 1.082011 1.832545 + +.. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.468020 s ] [ CPU TIME: 4368.259495 s ] <<<<< .. + +* Number of generators 43689 + +.. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.468405 s ] [ CPU TIME: 4368.288236 s ] <<<<< .. + +* Number of selectors 43689 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.093122 0.9148110 + # Total weight 1.093122 1.813919 +* Correlation ratio 0.7591076585448389 + +Summary at N_det = 45020 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06203348 -153.94164300 +# Excit. (au) 0.00000000 0.12039048 +# Excit. (eV) 0.00000000 3.27599319 +# PT2 -0.13649485 0.00015758 -0.13741900 0.00020135 +# rPT2 -0.13195084 0.00015233 -0.13275261 0.00019451 +# +# E+PT2 -154.19852833 0.00015758 -154.07906199 0.00020135 +# E+rPT2 -154.19398432 0.00015233 -154.07439561 0.00019451 +# Excit. (au) 0.00000000 0.00022285 0.11946634 0.00025568 +# Excit. (eV) 0.00000000 0.00606403 3.25084593 0.00695746 +# ============ ============================= ============================= + + N_det = 45020 + N_states = 2 + N_sop = 5979 + + * State 1 + < S^2 > = -1.346077348109441E-012 + E = -154.062033480632 + Variance = 0.582104396871443 + PT norm = 0.185572608924144 + PT2 = -0.136494851729512 + rPT2 = -0.131950835322852 + E+PT2 = -154.198528332362 +/- 1.575780979529714E-004 + E+rPT2 = -154.193984315955 +/- 1.523322044020006E-004 + + * State 2 + < S^2 > = 5.728878070959645E-012 + E = -153.941642997598 + Variance = 0.578731500225329 + PT norm = 0.187485927767425 + PT2 = -0.137418995812598 + rPT2 = -0.132752612307004 + E+PT2 = -154.079061993410 +/- 2.013513000521476E-004 + E+rPT2 = -154.074395609905 +/- 1.945139455813399E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.120390483034441 3.27599318568884 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.119466338951355 3.25084593449027 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.119588706050280 3.25417571415495 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.129788242773 + Vee = 149.107095557767 + Vecp = 0.000000000000000E+000 + T = 154.122087424333 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.268581677725 + Vee = 148.516839164635 + Vecp = 0.000000000000000E+000 + T = 153.971527735452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1961 -154.20603470 + -0.2640 -154.20578808 + -0.3380 -154.20509079 + -0.4906 -154.21954908 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1901 -154.08433503 0.12169967 3.31161797 + -0.2590 -154.08549044 0.12029765 3.27346696 + -0.3418 -154.08453324 0.12055755 3.28053941 + -0.4994 -154.08389409 0.13565500 3.69136200 + =========== =================== =================== =================== + +* Number of unique beta determinants 16134 +* Number of unique alpha determinants 16134 + +.. >>>>> [ RES MEM : 2.074757 GB ] [ VIRT MEM : 8.878704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.251256 s ] [ CPU TIME: 4424.349536 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 108703 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1919491998851299 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0620334950 0.000000 0.121E-01 -153.9416451742 0.000001 0.121E-01 + 2 -154.1018826440 0.000001 0.569E-03 -153.9800926717 0.000002 0.557E-03 + 3 -154.1030959422 0.000000 0.920E-04 -153.9812188827 0.000000 0.114E-03 + 4 -154.1031950164 0.000000 0.134E-04 -153.9813073367 0.000000 0.140E-04 + 5 -154.1032110571 0.000000 0.136E-05 -153.9813230813 0.000000 0.930E-06 + 6 -154.1032131268 0.000000 0.141E-06 -153.9813248723 0.000000 0.114E-06 + 7 -154.1032134070 0.000000 0.160E-07 -153.9813251175 0.000000 0.196E-07 + 8 -154.1032134437 0.000000 0.176E-08 -153.9813251606 0.000000 0.366E-08 + 9 -154.1032134484 0.000000 0.226E-09 -153.9813251689 0.000000 0.616E-09 + 10 -154.1032134490 0.000000 0.269E-10 -153.9813251703 0.000000 0.109E-09 + 11 -154.1032134491 0.000000 0.295E-11 -153.9813251705 0.000000 0.146E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.197567 GB ] [ VIRT MEM : 9.015968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.366888 s ] [ CPU TIME: 5001.976714 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.139355 GB ] [ VIRT MEM : 8.942719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.374837 s ] [ CPU TIME: 5002.548336 s ] <<<<< .. + +* Energy of state 1 -154.1032134490666 +* S^2 of state 1 0.8365504013790907E-12 +* Energy of state 2 -153.9813251705475 +* S^2 of state 2 0.2825573497909411E-10 +* Saved determinants 108703 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.093122 0.9148110 + # Total weight 1.093122 1.809524 + +.. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.176056 s ] [ CPU TIME: 5057.207448 s ] <<<<< .. + +* Number of generators 106550 + +.. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.176598 s ] [ CPU TIME: 5057.247158 s ] <<<<< .. + +* Number of selectors 106550 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.1032134490666 +* PT2 Energy denominator -153.9813251705475 + +.. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.262070 s ] [ CPU TIME: 5063.371394 s ] <<<<< .. + +* Number of generators 30780 + +.. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.262422 s ] [ CPU TIME: 5063.397453 s ] <<<<< .. + +* Number of selectors 30780 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 34700 +* Number of fragmented tasks 3286 +* Number of threads for PT2 72 +* Memory (Gb) 1.197708765417338 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1999682128 0.129E-02 0.4487860338 0.0224024257 6.2145 + 7 -154.2002383289 0.639E-03 0.4507890778 0.0224249676 7.3332 + 9 -154.2000710097 0.613E-03 0.4490177588 0.0224270425 8.9514 + 13 -154.2000043699 0.416E-03 0.4480407216 0.0224362259 9.9982 + 17 -154.2003356731 0.383E-03 0.4500889574 0.0224942978 11.1264 + 19 -154.2003373934 0.352E-03 0.4503140537 0.0224864824 12.2255 + 23 -154.2002170664 0.326E-03 0.4500638878 0.0224486368 13.2472 + 27 -154.2001557772 0.262E-03 0.4500693680 0.0224237304 14.5613 + 30 -154.2002723869 0.240E-03 0.4509131412 0.0224388968 15.9182 + 33 -154.2002176460 0.210E-03 0.4505015278 0.0224338972 16.9444 + 37 -154.2002137091 0.195E-03 0.4505087544 0.0224317430 18.0484 + 42 -154.2002286555 0.169E-03 0.4504958885 0.0224381198 19.2899 + 44 -154.2001993414 0.147E-03 0.4501990891 0.0224379939 21.5458 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.163561 s ] [ CPU TIME: 6590.335447 s ] <<<<< .. + +* Number of generators 75936 + +.. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.164042 s ] [ CPU TIME: 6590.369811 s ] <<<<< .. + +* Number of selectors 75936 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 84276 +* Number of fragmented tasks 5694 +* Number of threads for PT2 72 +* Memory (Gb) 1.200094665288925 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0785759030 0.250E-03 0.4461393798 0.0227354987 6.6845 + 4 -154.0793589388 0.774E-03 0.4494009258 0.0229233690 9.1968 + 8 -154.0795987454 0.694E-03 0.4511717959 0.0229396845 10.9416 + 9 -154.0799183185 0.696E-03 0.4527538823 0.0230011750 13.1498 + 14 -154.0797838896 0.419E-03 0.4520310729 0.0229785492 16.9899 + 20 -154.0798593288 0.375E-03 0.4531225543 0.0229631961 18.9817 + 25 -154.0797565008 0.316E-03 0.4525953412 0.0229413773 20.8951 + 28 -154.0796791041 0.289E-03 0.4521524277 0.0229285135 22.4767 + 30 -154.0797602499 0.275E-03 0.4525315541 0.0229454218 23.7470 + 35 -154.0798401776 0.218E-03 0.4532269339 0.0229534249 27.2497 + 42 -154.0799620675 0.177E-03 0.4538823922 0.0229778418 28.4559 + 48 -154.0800229749 0.171E-03 0.4540576847 0.0229958158 30.5442 + 54 -154.0799269824 0.160E-03 0.4536450564 0.0229724367 32.7709 +========== ================= =========== =============== =============== ================= + n_d = 153729 + Using pt2-matching weight in selection + # PT2 weight 1.093122 0.9148110 + # Total weight 1.093122 1.809524 + +.. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.557596 s ] [ CPU TIME: 8961.421524 s ] <<<<< .. + +* Number of generators 106550 + +.. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.558154 s ] [ CPU TIME: 8961.461720 s ] <<<<< .. + +* Number of selectors 106550 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.018844 0.9815043 + # Total weight 1.018844 1.941446 +* Correlation ratio 0.8281225917549649 + +Summary at N_det = 108703 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10321345 -153.98132517 +# Excit. (au) 0.00000000 0.12188828 +# Excit. (eV) 0.00000000 3.31675029 +# PT2 -0.09697560 0.00014244 -0.09860181 0.00015986 +# rPT2 -0.09484810 0.00013931 -0.09638755 0.00015627 +# +# E+PT2 -154.20018905 0.00014244 -154.07992698 0.00015986 +# E+rPT2 -154.19806155 0.00013931 -154.07771273 0.00015627 +# Excit. (au) 0.00000000 0.00020144 0.12026207 0.00021411 +# Excit. (eV) 0.00000000 0.00548148 3.27249882 0.00582628 +# ============ ============================= ============================= + + N_det = 108703 + N_states = 2 + N_sop = 13263 + + * State 1 + < S^2 > = 8.365504013790907E-013 + E = -154.103213449067 + Variance = 0.450321334767418 + PT norm = 0.149768484699278 + PT2 = -9.697560103426203E-002 + rPT2 = -9.484810130706703E-002 + E+PT2 = -154.200189050101 +/- 1.424398893500211E-004 + E+rPT2 = -154.198061550374 +/- 1.393149710973692E-004 + + * State 2 + < S^2 > = 2.825573497909411E-011 + E = -153.981325170548 + Variance = 0.453645056409550 + PT norm = 0.151566608152358 + PT2 = -9.860181187495617E-002 + rPT2 = -9.638755487134987E-002 + E+PT2 = -154.079926982422 +/- 1.598582655687052E-004 + E+rPT2 = -154.077712725419 +/- 1.562683996485054E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121888278519123 3.31675029271007 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120262067678429 3.27249882450154 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.120348824954846 3.27485961116165 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.125196467173 + Vee = 149.037353983558 + Vecp = 0.000000000000000E+000 + T = 154.146057254508 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.328625558791 + Vee = 148.491926999899 + Vecp = 0.000000000000000E+000 + T = 154.016801608304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1320 -154.20848445 + -0.1961 -154.20711729 + -0.2640 -154.20660677 + -0.3380 -154.20595707 + -0.4906 -154.21586966 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1328 -154.08650492 0.12197953 3.31923328 + -0.1901 -154.08534036 0.12177692 3.31372017 + -0.2590 -154.08566898 0.12093779 3.29088607 + -0.3418 -154.08499185 0.12096523 3.29163275 + -0.4994 -154.08438685 0.13148282 3.57783112 + =========== =================== =================== =================== + +* Number of unique beta determinants 34160 +* Number of unique alpha determinants 34160 + +.. >>>>> [ RES MEM : 2.810455 GB ] [ VIRT MEM : 9.365322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.651740 s ] [ CPU TIME: 9109.603792 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 262435 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4490806944668293 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1032134514 0.000000 0.495E-02 -153.9813252052 0.000000 0.527E-02 + 2 -154.1200218523 0.000001 0.653E-03 -153.9989394055 0.000001 0.378E-03 + 3 -154.1207595746 0.000000 0.128E-03 -153.9995691595 0.000000 0.100E-03 + 4 -154.1209225393 0.000000 0.245E-04 -153.9996567965 0.000000 0.115E-04 + 5 -154.1209632419 0.000000 0.299E-05 -153.9996729424 0.000000 0.882E-06 + 6 -154.1209687573 0.000000 0.404E-06 -153.9996747705 0.000000 0.116E-06 + 7 -154.1209695304 0.000000 0.670E-07 -153.9996750224 0.000000 0.174E-07 + 8 -154.1209696602 0.000000 0.106E-07 -153.9996750595 0.000000 0.241E-08 + 9 -154.1209696841 0.000000 0.121E-08 -153.9996750652 0.000000 0.404E-09 + 10 -154.1209696871 0.000000 0.155E-09 -153.9996750661 0.000000 0.647E-10 + 11 -154.1209696875 0.000000 0.180E-10 -153.9996750663 0.000000 0.119E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.269608 GB ] [ VIRT MEM : 9.865730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.997624 s ] [ CPU TIME: 10470.634074 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.128906 GB ] [ VIRT MEM : 9.688965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.030565 s ] [ CPU TIME: 10473.001324 s ] <<<<< .. + +* Energy of state 1 -154.1209696875337 +* S^2 of state 1 0.1332830833629934E-10 +* Energy of state 2 -153.9996750662602 +* S^2 of state 2 0.7433921650122726E-12 +* Saved determinants 262435 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.018844 0.9815043 + # Total weight 1.018844 1.929402 + +.. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.200492 s ] [ CPU TIME: 10559.444228 s ] <<<<< .. + +* Number of generators 258062 + +.. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.201408 s ] [ CPU TIME: 10559.510705 s ] <<<<< .. + +* Number of selectors 258062 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* PT2 Energy denominator -154.1209696875337 +* PT2 Energy denominator -153.9996750662602 + +.. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.391997 s ] [ CPU TIME: 10573.196784 s ] <<<<< .. + +* Number of generators 79257 + +.. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.392476 s ] [ CPU TIME: 10573.233185 s ] <<<<< .. + +* Number of selectors 79257 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 85145 +* Number of fragmented tasks 3890 +* Number of threads for PT2 72 +* Memory (Gb) 2.882020877264440 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2020079531 0.419E-03 0.3959399226 0.0177274418 8.1360 + 5 -154.2019590758 0.609E-03 0.3959274283 0.0177006636 10.9381 + 7 -154.2022995982 0.432E-03 0.3978560205 0.0177599843 12.4190 + 9 -154.2020294980 0.366E-03 0.3960158786 0.0177249813 14.1120 + 12 -154.2020111824 0.211E-03 0.3951981084 0.0177446136 15.1410 + 14 -154.2020525669 0.176E-03 0.3954376085 0.0177527361 16.4380 + 18 -154.2019739157 0.172E-03 0.3948856503 0.0177428761 18.0290 + 19 -154.2019342810 0.168E-03 0.3947542729 0.0177320320 19.0990 + 24 -154.2018722627 0.151E-03 0.3944619678 0.0177188506 20.7548 + 27 -154.2018643109 0.162E-03 0.3943786829 0.0177188974 24.0098 + 30 -154.2019218080 0.162E-03 0.3948068426 0.0177274810 26.9536 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.931730 s ] [ CPU TIME: 12488.668703 s ] <<<<< .. + +* Number of generators 179074 + +.. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.932452 s ] [ CPU TIME: 12488.720320 s ] <<<<< .. + +* Number of selectors 179074 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 205399 +* Number of fragmented tasks 6633 +* Number of threads for PT2 72 +* Memory (Gb) 2.887339368388057 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0826108931 0.208E-02 0.4033884039 0.0181303386 13.8117 + 4 -154.0825312543 0.143E-02 0.4035994208 0.0180929509 15.6105 + 5 -154.0822296919 0.113E-02 0.4021704023 0.0180334930 17.1460 + 7 -154.0824906401 0.770E-03 0.4034196619 0.0180899349 20.1210 + 9 -154.0819743029 0.755E-03 0.4004460055 0.0180089391 21.8330 + 11 -154.0819633475 0.582E-03 0.3996817727 0.0180346052 26.4848 + 15 -154.0817112585 0.430E-03 0.3984136064 0.0179825838 28.0940 + 18 -154.0814703244 0.426E-03 0.3972111860 0.0179331014 29.2152 + 19 -154.0814179903 0.401E-03 0.3969197922 0.0179257408 30.3750 + 20 -154.0814166106 0.381E-03 0.3968801786 0.0179266954 32.0071 + 24 -154.0813911535 0.324E-03 0.3972462026 0.0179012919 34.9231 + 27 -154.0812496689 0.308E-03 0.3963524152 0.0178790691 36.3150 + 28 -154.0812853142 0.299E-03 0.3964138472 0.0178899330 37.5211 + 30 -154.0813514029 0.286E-03 0.3964313197 0.0179161263 40.5380 + 34 -154.0813128852 0.258E-03 0.3960724302 0.0179154001 43.4690 + 39 -154.0814201274 0.211E-03 0.3965872413 0.0179390163 44.4817 + 41 -154.0814715017 0.215E-03 0.3968679083 0.0179491963 46.2752 + 43 -154.0814428169 0.207E-03 0.3967895346 0.0179409777 48.9840 + 47 -154.0814716398 0.190E-03 0.3968397535 0.0179505419 51.7270 + 52 -154.0814392346 0.172E-03 0.3968396491 0.0179372193 52.7279 + 54 -154.0814555133 0.164E-03 0.3970407257 0.0179360715 54.0030 + 62 -154.0815043232 0.150E-03 0.3974469361 0.0179402098 57.0532 + 65 -154.0815131912 0.141E-03 0.3974772293 0.0179432935 58.0650 + 74 -154.0814875221 0.122E-03 0.3974031214 0.0179361115 60.3585 + 78 -154.0814974488 0.122E-03 0.3973910563 0.0179398067 61.7698 + 84 -154.0814571745 0.114E-03 0.3972704209 0.0179280653 64.6693 +========== ================= =========== =============== =============== ================= + n_d = 371139 + Using pt2-matching weight in selection + # PT2 weight 1.018844 0.9815043 + # Total weight 1.018844 1.929402 + +.. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.680750 s ] [ CPU TIME: 17149.752500 s ] <<<<< .. + +* Number of generators 258062 + +.. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.681634 s ] [ CPU TIME: 17149.815667 s ] <<<<< .. + +* Number of selectors 258062 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 + Using pt2-matching weight in selection + # PT2 weight 0.9377022 1.066437 + # Total weight 0.9377022 2.096359 +* Correlation ratio 0.8564963782131954 + +Summary at N_det = 262435 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12096969 -153.99967507 +# Excit. (au) 0.00000000 0.12129462 +# Excit. (eV) 0.00000000 3.30059605 +# PT2 -0.08095212 0.00016242 -0.08178211 0.00011449 +# rPT2 -0.07954204 0.00015959 -0.08034174 0.00011247 +# +# E+PT2 -154.20192181 0.00016242 -154.08145717 0.00011449 +# E+rPT2 -154.20051173 0.00015959 -154.08001680 0.00011247 +# Excit. (au) 0.00000000 0.00022969 0.12046463 0.00019871 +# Excit. (eV) 0.00000000 0.00625020 3.27801092 0.00540722 +# ============ ============================= ============================= + + N_det = 262435 + N_states = 2 + N_sop = 27259 + + * State 1 + < S^2 > = 1.332830833629934E-011 + E = -154.120969687534 + Variance = 0.394806842551595 + PT norm = 0.133144586751203 + PT2 = -8.095212048549169E-002 + rPT2 = -7.954204047575596E-002 + E+PT2 = -154.201921808019 +/- 1.624156596807080E-004 + E+rPT2 = -154.200511728009 +/- 1.595865914165252E-004 + + * State 2 + < S^2 > = 7.433921650122726E-013 + E = -153.999675066260 + Variance = 0.397270420889467 + PT norm = 0.133895725371060 + PT2 = -8.178210820618997E-002 + rPT2 = -8.034173631344511E-002 + E+PT2 = -154.081457174466 +/- 1.144876390304045E-004 + E+rPT2 = -154.080016802574 +/- 1.124712471698480E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121294621273478 3.30059604992984 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.120464633552780 3.27801092485450 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.120494925435793 3.27883520929819 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.098172734157 + Vee = 148.980031218249 + Vecp = 0.000000000000000E+000 + T = 154.158600048334 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.314917418733 + Vee = 148.442584089940 + Vecp = 0.000000000000000E+000 + T = 154.034086482492 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0948 -154.21324473 + -0.1320 -154.20995947 + -0.1961 -154.20821853 + -0.2640 -154.20751524 + -0.3380 -154.20683254 + -0.4906 -154.21433568 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0964 -154.09155336 0.12169137 3.31139209 + -0.1328 -154.08815677 0.12180270 3.31442161 + -0.1901 -154.08653426 0.12168427 3.31119883 + -0.2590 -154.08639699 0.12111825 3.29579669 + -0.3418 -154.08570755 0.12112499 3.29598021 + -0.4994 -154.08503944 0.12929624 3.51833139 + =========== =================== =================== =================== + +* Number of unique beta determinants 62727 +* Number of unique alpha determinants 62727 + +.. >>>>> [ RES MEM : 4.039543 GB ] [ VIRT MEM : 10.060051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.429067 s ] [ CPU TIME: 17486.463276 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 551420 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9167249202728271 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1181887928 0.000004 0.387E-02 -153.7951677272 0.101377 0.123E+00 + 2 -154.1278832538 0.000001 0.522E-03 -153.9881950169 0.011320 0.136E-01 + 3 -154.1286495439 0.000000 0.741E-04 -154.0050705793 0.001864 0.140E-02 + 4 -154.1288044867 0.000001 0.157E-04 -154.0071403378 0.000865 0.153E-03 + 5 -154.1288455316 0.000000 0.382E-05 -154.0073983742 0.000554 0.391E-04 + 6 -154.1288560097 0.000000 0.792E-06 -154.0074377290 0.000583 0.124E-04 + 7 -154.1288577045 0.000000 0.135E-06 -154.0074344039 0.000348 0.313E-04 + 8 -154.1288579811 0.000000 0.197E-07 -154.0074284244 0.000060 0.722E-05 + 9 -154.1288580261 0.000000 0.312E-08 -154.0074326898 0.000004 0.101E-05 + 10 -154.1288580332 0.000000 0.417E-09 -154.0074342030 0.000000 0.132E-06 + 11 -154.1288580343 0.000000 0.598E-10 -154.0074344639 0.000000 0.234E-07 + 12 -154.1288580344 -0.000000 0.811E-11 -154.0074345103 0.000000 0.461E-08 + 13 -154.1288580344 -0.000000 0.108E-11 -154.0074345198 0.000000 0.106E-08 + 14 -154.1288580344 -0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09 + 1 -154.1288580344 0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09 + 2 -154.1288580344 0.000000 0.282E-13 -154.0074345225 0.000000 0.736E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.753082 GB ] [ VIRT MEM : 10.775028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.263470 s ] [ CPU TIME: 21890.107925 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.136833 GB ] [ VIRT MEM : 10.158318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.340003 s ] [ CPU TIME: 21895.605172 s ] <<<<< .. + +* Energy of state 1 -154.1288580344096 +* S^2 of state 1 0.2551050188349914E-13 +* Energy of state 2 -154.0074345224600 +* S^2 of state 2 0.4976049297448878E-09 +* Saved determinants 551420 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9377022 1.066437 + # Total weight 0.9377022 2.082598 + +.. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.725344 s ] [ CPU TIME: 22026.898600 s ] <<<<< .. + +* Number of generators 540616 + +.. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.726896 s ] [ CPU TIME: 22027.009156 s ] <<<<< .. + +* Number of selectors 540616 +* Number of comb teeth 100 +* pt2_n_tasks_max 55 +* PT2 Energy denominator -154.1288580344096 +* PT2 Energy denominator -154.0074345224600 + +.. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.257988 s ] [ CPU TIME: 22064.621963 s ] <<<<< .. + +* Number of generators 164254 + +.. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.258661 s ] [ CPU TIME: 22064.671558 s ] <<<<< .. + +* Number of selectors 164254 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 181235 +* Number of fragmented tasks 4200 +* Number of threads for PT2 72 +* Memory (Gb) 6.047939988151192 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2027809834 0.852E-03 0.3682079530 0.0158190940 13.8611 + 4 -154.2031941080 0.662E-03 0.3715867760 0.0158544707 15.6325 + 6 -154.2027866603 0.522E-03 0.3696220722 0.0157568826 18.7980 + 7 -154.2031835995 0.622E-03 0.3720257549 0.0158160920 20.8910 + 8 -154.2037291926 0.761E-03 0.3745895738 0.0159345105 21.9530 + 9 -154.2037798926 0.663E-03 0.3746355227 0.0159519358 23.9060 + 12 -154.2039925466 0.539E-03 0.3754568011 0.0160061875 25.0699 + 14 -154.2037020676 0.533E-03 0.3743713225 0.0159310360 28.4210 + 17 -154.2038303753 0.454E-03 0.3750408600 0.0159552372 29.4843 + 20 -154.2037543731 0.448E-03 0.3746458272 0.0159359601 31.2050 + 22 -154.2036730356 0.408E-03 0.3740228929 0.0159265412 32.7172 + 25 -154.2036539080 0.372E-03 0.3742547723 0.0159111936 34.4100 + 28 -154.2035935861 0.331E-03 0.3738418659 0.0159028569 36.5648 + 30 -154.2036733599 0.310E-03 0.3741717493 0.0159223984 37.8218 + 33 -154.2035693947 0.280E-03 0.3734259417 0.0159108601 40.0503 + 34 -154.2034834298 0.285E-03 0.3729828334 0.0158933730 41.2080 + 37 -154.2036467982 0.276E-03 0.3739828917 0.0159188813 42.4780 + 40 -154.2037523158 0.268E-03 0.3745476163 0.0159412461 44.0394 + 47 -154.2036806843 0.245E-03 0.3741704295 0.0159266470 46.0131 + 49 -154.2037148505 0.246E-03 0.3743809673 0.0159323886 48.0980 + 53 -154.2037158987 0.223E-03 0.3743073907 0.0159351460 49.2469 + 60 -154.2035967502 0.197E-03 0.3737058306 0.0159099964 50.3280 + 63 -154.2035729015 0.190E-03 0.3735557158 0.0159057760 53.0161 + 74 -154.2036537590 0.168E-03 0.3739470125 0.0159227277 54.3620 + 77 -154.2036380237 0.162E-03 0.3738984723 0.0159179521 56.1360 + 80 -154.2036007698 0.161E-03 0.3736228859 0.0159127467 57.7681 + 86 -154.2036119771 0.160E-03 0.3737046520 0.0159137574 58.8490 + 87 -154.2036181514 0.158E-03 0.3736902859 0.0159163733 60.7132 + 97 -154.2036579944 0.152E-03 0.3740475481 0.0159183833 62.4165 + 104 -154.2036559034 0.143E-03 0.3739294751 0.0159212438 64.4470 + 114 -154.2037323302 0.137E-03 0.3744256698 0.0159324609 65.4972 + 122 -154.2037041828 0.129E-03 0.3742402455 0.0159281600 66.5960 + 123 -154.2037066776 0.128E-03 0.3742731323 0.0159280151 67.7061 + 125 -154.2036997924 0.124E-03 0.3741904281 0.0159279679 69.0328 + 128 -154.2036915799 0.121E-03 0.3741892064 0.0159247466 70.0408 + 136 -154.2036296159 0.117E-03 0.3738986176 0.0159102161 71.4546 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 401.569158 s ] [ CPU TIME: 27235.976555 s ] <<<<< .. + +* Number of generators 377225 + +.. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 401.570335 s ] [ CPU TIME: 27236.060461 s ] <<<<< .. + +* Number of selectors 377225 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 427219 +* Number of fragmented tasks 7010 +* Number of threads for PT2 72 +* Memory (Gb) 6.059274687431753 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0826238246 0.633E-03 0.3744570935 0.0160089399 30.3738 + 5 -154.0824333260 0.368E-03 0.3747246133 0.0159352905 32.3788 + 7 -154.0822688998 0.534E-03 0.3735475283 0.0159179501 33.9648 + 8 -154.0819253629 0.605E-03 0.3720436514 0.0158338367 37.3308 + 10 -154.0821379981 0.481E-03 0.3741713395 0.0158354149 40.8080 + 12 -154.0821385993 0.446E-03 0.3740390367 0.0158378950 42.6768 + 13 -154.0820443852 0.421E-03 0.3733257574 0.0158254597 43.8308 + 14 -154.0820276763 0.389E-03 0.3734244507 0.0158179683 45.2769 + 15 -154.0821978325 0.400E-03 0.3744224685 0.0158482301 49.1969 + 19 -154.0823083089 0.373E-03 0.3753087493 0.0158560393 53.7608 + 20 -154.0824256072 0.373E-03 0.3755581114 0.0158919258 55.6873 + 24 -154.0823272510 0.325E-03 0.3750552026 0.0158655259 60.5138 + 28 -154.0822960146 0.283E-03 0.3748081305 0.0158599221 62.5088 + 29 -154.0822880622 0.273E-03 0.3747390884 0.0158590336 67.4148 + 32 -154.0823405812 0.251E-03 0.3746807620 0.0158812986 69.0780 + 34 -154.0823623102 0.229E-03 0.3746819160 0.0158895786 71.4638 + 36 -154.0822648247 0.224E-03 0.3740263507 0.0158770558 74.2510 + 40 -154.0821745850 0.216E-03 0.3735873413 0.0158582143 76.7441 + 42 -154.0821016215 0.209E-03 0.3732847000 0.0158401241 80.8058 + 47 -154.0821781586 0.212E-03 0.3735381279 0.0158608066 84.5961 + 48 -154.0822002957 0.209E-03 0.3735990840 0.0158669901 87.2178 + 53 -154.0821830978 0.193E-03 0.3735192571 0.0158631875 88.7798 + 54 -154.0821683614 0.190E-03 0.3734252359 0.0158605107 90.2338 + 55 -154.0822427370 0.186E-03 0.3739552121 0.0158703662 93.7748 + 69 -154.0821603573 0.155E-03 0.3734009843 0.0158572667 95.2398 + 70 -154.0821679922 0.153E-03 0.3734725654 0.0158577082 98.9256 + 76 -154.0820771882 0.152E-03 0.3727408125 0.0158488884 100.8450 + 80 -154.0820749694 0.152E-03 0.3727591620 0.0158481400 104.1381 + 85 -154.0820318972 0.146E-03 0.3724405288 0.0158435893 105.2158 + 86 -154.0820410746 0.145E-03 0.3724752324 0.0158457134 108.8889 + 94 -154.0820143884 0.143E-03 0.3722930872 0.0158418774 110.2068 + 96 -154.0819909817 0.142E-03 0.3721617639 0.0158378435 112.2628 + 103 -154.0820060445 0.140E-03 0.3722793181 0.0158399519 114.0531 + 105 -154.0819941102 0.138E-03 0.3722545678 0.0158361581 115.9493 + 111 -154.0819882355 0.131E-03 0.3722710987 0.0158332701 118.0066 + 113 -154.0819911118 0.129E-03 0.3722908354 0.0158337141 123.3086 +========== ================= =========== =============== =============== ================= + n_d = 779825 + Using pt2-matching weight in selection + # PT2 weight 0.9377022 1.066437 + # Total weight 0.9377022 2.082598 + +.. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.165864 s ] [ CPU TIME: 36141.191193 s ] <<<<< .. + +* Number of generators 540616 + +.. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.167395 s ] [ CPU TIME: 36141.301935 s ] <<<<< .. + +* Number of selectors 540616 +* Number of comb teeth 100 +* pt2_n_tasks_max 55 + Using pt2-matching weight in selection + # PT2 weight 0.9527319 1.049613 + # Total weight 0.9527319 2.049744 +* Correlation ratio 0.8676824253395585 + +Summary at N_det = 551420 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12885803 -154.00743452 +# Excit. (au) 0.00000000 0.12142351 +# Excit. (eV) 0.00000000 3.30410335 +# PT2 -0.07477011 0.00011567 -0.07462433 0.00012391 +# rPT2 -0.07359920 0.00011386 -0.07346003 0.00012198 +# +# E+PT2 -154.20362814 0.00011567 -154.08205885 0.00012391 +# E+rPT2 -154.20245723 0.00011386 -154.08089455 0.00012198 +# Excit. (au) 0.00000000 0.00016358 0.12156929 0.00016951 +# Excit. (eV) 0.00000000 0.00445119 3.30807015 0.00461250 +# ============ ============================= ============================= + + N_det = 551420 + N_states = 2 + N_sop = 45369 + + * State 1 + < S^2 > = 2.551050188349914E-014 + E = -154.128858034410 + Variance = 0.373905746293549 + PT norm = 0.126132075306427 + PT2 = -7.477010765351834E-002 + rPT2 = -7.359919593464227E-002 + E+PT2 = -154.203628142063 +/- 1.156672786334113E-004 + E+rPT2 = -154.202457230344 +/- 1.138559107446559E-004 + + * State 2 + < S^2 > = 4.976049297448878E-010 + E = -154.007434522460 + Variance = 0.372586756483511 + PT norm = 0.125894603416516 + PT2 = -7.462433046209103E-002 + rPT2 = -7.346002931456698E-002 + E+PT2 = -154.082058852922 +/- 1.239090297944126E-004 + E+rPT2 = -154.080894551775 +/- 1.219757806156945E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121423511949615 3.30410334524158 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.121569289141042 3.30807014621876 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.121562678569688 3.30789026333962 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.087046876166 + Vee = 148.951629882110 + Vecp = 0.000000000000000E+000 + T = 154.167987179606 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.326031157154 + Vee = 148.430282451935 + Vecp = 0.000000000000000E+000 + T = 154.049742402718 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0795 -154.22655132 + -0.0948 -154.21667506 + -0.1320 -154.21176769 + -0.1961 -154.20947663 + -0.2640 -154.20855584 + -0.3380 -154.20779364 + -0.4906 -154.21385699 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0803 -154.09026424 0.13628707 3.70856156 + -0.0964 -154.09118603 0.12548903 3.41473175 + -0.1328 -154.08868166 0.12308603 3.34934288 + -0.1901 -154.08711541 0.12236122 3.32961973 + -0.2590 -154.08683465 0.12172119 3.31220366 + -0.3418 -154.08616945 0.12162418 3.30956394 + -0.4994 -154.08550047 0.12835652 3.49276004 + =========== =================== =================== =================== + +* Number of unique beta determinants 131599 +* Number of unique alpha determinants 131599 + +.. >>>>> [ RES MEM : 4.031391 GB ] [ VIRT MEM : 9.871475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.689879 s ] [ CPU TIME: 37158.749946 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1331324 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.154494792222977 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1288580423 0.000000 0.212E-02 -154.0074345242 0.000000 0.182E-02 + 2 -154.1363290245 0.000001 0.356E-03 -154.0139719811 0.000000 0.240E-03 + 3 -154.1366017578 0.000000 0.505E-04 -154.0141628296 0.000000 0.352E-04 + 4 -154.1366875483 0.000000 0.124E-04 -154.0142076169 0.000000 0.336E-05 + 5 -154.1367258760 0.000000 0.360E-05 -154.0142151181 0.000000 0.672E-06 + 6 -154.1367357716 0.000000 0.893E-06 -154.0142164825 0.000000 0.107E-06 + 7 -154.1367378343 0.000000 0.200E-06 -154.0142167714 0.000000 0.306E-07 + 8 -154.1367382855 0.000000 0.500E-07 -154.0142168330 0.000000 0.609E-08 + 9 -154.1367383951 0.000000 0.853E-08 -154.0142168459 0.000000 0.143E-08 + 10 -154.1367384141 0.000000 0.141E-08 -154.0142168488 0.000000 0.246E-09 + 11 -154.1367384172 0.000000 0.225E-09 -154.0142168493 0.000000 0.463E-10 + 12 -154.1367384177 0.000000 0.393E-10 -154.0142168494 0.000000 0.773E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.541977 GB ] [ VIRT MEM : 11.441902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 704.761557 s ] [ CPU TIME: 48147.725309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.173271 GB ] [ VIRT MEM : 9.953609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 704.933265 s ] [ CPU TIME: 48154.602137 s ] <<<<< .. + +* Energy of state 1 -154.1367384176897 +* S^2 of state 1 0.2900244841667519E-10 +* Energy of state 2 -154.0142168494475 +* S^2 of state 2 0.4927175888088276E-12 +* Saved determinants 1331324 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9527319 1.049613 + # Total weight 0.9527319 2.032777 + +.. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.685952 s ] [ CPU TIME: 48418.584966 s ] <<<<< .. + +* Number of generators 1298886 + +.. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.689181 s ] [ CPU TIME: 48418.818358 s ] <<<<< .. + +* Number of selectors 1298886 +* Number of comb teeth 100 +* pt2_n_tasks_max 130 +* PT2 Energy denominator -154.1367384176897 +* PT2 Energy denominator -154.0142168494475 + +.. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 725.818559 s ] [ CPU TIME: 48485.227299 s ] <<<<< .. + +* Number of generators 390736 + +.. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 725.819758 s ] [ CPU TIME: 48485.314121 s ] <<<<< .. + +* Number of selectors 390736 +* Number of comb teeth 100 +* pt2_n_tasks_max 40 +* Number of tasks 425044 +* Number of fragmented tasks 4536 +* Number of threads for PT2 72 +* Memory (Gb) 9.468299875855445 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2056351569 0.220E-02 0.3528713061 0.0142386505 29.8188 + 4 -154.2050555016 0.165E-02 0.3492146670 0.0141370951 33.0650 + 5 -154.2052183799 0.125E-02 0.3516020770 0.0141148933 34.5738 + 6 -154.2047511947 0.111E-02 0.3497357543 0.0140065246 39.9428 + 8 -154.2046650030 0.837E-03 0.3493052536 0.0139887090 42.7398 + 9 -154.2046088979 0.711E-03 0.3492529518 0.0139675393 46.5898 + 12 -154.2042166117 0.570E-03 0.3468568214 0.0138969867 48.9128 + 13 -154.2042130420 0.524E-03 0.3469505130 0.0138940213 49.9448 + 14 -154.2043781956 0.508E-03 0.3478649354 0.0139237759 53.9131 + 15 -154.2043930483 0.473E-03 0.3476875956 0.0139348359 55.8848 + 19 -154.2044019582 0.367E-03 0.3483274625 0.0139139055 59.9288 + 20 -154.2043467971 0.359E-03 0.3483921016 0.0138902189 61.1168 + 24 -154.2041415884 0.348E-03 0.3470660027 0.0138589524 63.8238 + 27 -154.2042969817 0.330E-03 0.3478738502 0.0138898152 66.8838 + 28 -154.2042710929 0.319E-03 0.3476869765 0.0138864111 71.0648 + 29 -154.2042379617 0.305E-03 0.3475855698 0.0138777198 73.4430 + 32 -154.2042736226 0.272E-03 0.3474027038 0.0138973797 75.5209 + 37 -154.2043327729 0.254E-03 0.3475042699 0.0139174672 76.9249 + 40 -154.2043326134 0.241E-03 0.3476045012 0.0139142996 81.7728 + 42 -154.2042666420 0.224E-03 0.3470916147 0.0139074958 86.2508 + 43 -154.2043684597 0.240E-03 0.3477418114 0.0139223220 87.7979 + 45 -154.2044147588 0.233E-03 0.3480912098 0.0139284113 89.1628 + 50 -154.2043319938 0.221E-03 0.3476905782 0.0139108058 90.7058 + 51 -154.2043574248 0.218E-03 0.3478123646 0.0139161533 91.9906 + 58 -154.2043506700 0.201E-03 0.3477546046 0.0139158852 94.8228 + 60 -154.2043239430 0.191E-03 0.3476080313 0.0139105175 97.2180 + 63 -154.2043240565 0.183E-03 0.3476306219 0.0139094473 98.9988 + 73 -154.2042714716 0.159E-03 0.3474118746 0.0138962701 100.3708 + 74 -154.2042898378 0.158E-03 0.3474866222 0.0139007892 102.0487 + 78 -154.2043543591 0.160E-03 0.3478284195 0.0139137466 104.8049 + 80 -154.2043645759 0.159E-03 0.3478461229 0.0139173621 107.0688 + 87 -154.2043666449 0.140E-03 0.3478501865 0.0139171266 111.6080 + 97 -154.2043149959 0.137E-03 0.3477586945 0.0139014184 113.2868 + 104 -154.2043662432 0.139E-03 0.3480028363 0.0139122104 116.3225 + 105 -154.2043818825 0.139E-03 0.3480773705 0.0139153955 117.3708 + 114 -154.2043277923 0.135E-03 0.3477937290 0.0139039166 120.5328 + 120 -154.2043380481 0.131E-03 0.3478257612 0.0139064906 124.0119 + 121 -154.2043124501 0.133E-03 0.3476961359 0.0139013389 125.4400 + 128 -154.2043303799 0.127E-03 0.3477525805 0.0139063905 126.5738 + 137 -154.2042794806 0.123E-03 0.3474315024 0.0138976636 129.8533 + 146 -154.2042764839 0.116E-03 0.3473177313 0.0139007722 131.4395 + 148 -154.2043044738 0.117E-03 0.3474754765 0.0139061742 132.6392 + 149 -154.2042861128 0.118E-03 0.3473729919 0.0139027321 135.0157 + 157 -154.2043190054 0.114E-03 0.3475275315 0.0139095917 137.1392 + 163 -154.2042952989 0.109E-03 0.3473824728 0.0139056441 139.7029 + 169 -154.2042989798 0.110E-03 0.3474140103 0.0139057947 140.7691 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 869.207223 s ] [ CPU TIME: 58643.632045 s ] <<<<< .. + +* Number of generators 910593 + +.. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 869.209574 s ] [ CPU TIME: 58643.799330 s ] <<<<< .. + +* Number of selectors 910593 +* Number of comb teeth 100 +* pt2_n_tasks_max 92 +* Number of tasks 1008331 +* Number of fragmented tasks 7341 +* Number of threads for PT2 72 +* Memory (Gb) 9.495996002517641 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0818535143 0.486E-04 0.3486733977 0.0138591238 65.4179 + 4 -154.0817489094 0.120E-03 0.3472389743 0.0138694633 71.3349 + 5 -154.0818242484 0.133E-03 0.3475286287 0.0138865940 79.2819 + 7 -154.0819301400 0.149E-03 0.3471170582 0.0139484403 80.5039 + 8 -154.0817304051 0.244E-03 0.3460039032 0.0139097796 93.0042 + 9 -154.0821461949 0.486E-03 0.3481963524 0.0139947507 97.4091 +========== ================= =========== =============== =============== ================= + n_d = 1882776 + Using pt2-matching weight in selection + # PT2 weight 0.9527319 1.049613 + # Total weight 0.9527319 2.032777 + +.. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.648013 s ] [ CPU TIME: 65757.016042 s ] <<<<< .. + +* Number of generators 1298886 + +.. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.651180 s ] [ CPU TIME: 65757.242354 s ] <<<<< .. + +* Number of selectors 1298886 +* Number of comb teeth 100 +* pt2_n_tasks_max 130 + Using pt2-matching weight in selection + # PT2 weight 0.9665124 1.034648 + # Total weight 0.9665124 2.003794 +* Correlation ratio 0.8803969964998203 + +Summary at N_det = 1331324 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13673842 -154.01421685 +# Excit. (au) 0.00000000 0.12252157 +# Excit. (eV) 0.00000000 3.33398299 +# PT2 -0.06756341 0.00010815 -0.06817769 0.00043686 +# rPT2 -0.06663674 0.00010667 -0.06723379 0.00043082 +# +# E+PT2 -154.20430183 0.00010815 -154.08239454 0.00043686 +# E+rPT2 -154.20337516 0.00010667 -154.08145064 0.00043082 +# Excit. (au) 0.00000000 0.00015295 0.12190729 0.00045005 +# Excit. (eV) 0.00000000 0.00416193 3.31726755 0.01224652 +# ============ ============================= ============================= + + N_det = 1331324 + N_states = 2 + N_sop = 82260 + + * State 1 + < S^2 > = 2.900244841667519E-011 + E = -154.136738417690 + Variance = 0.347435105888725 + PT norm = 0.117924966912631 + PT2 = -6.756340861974999E-002 + rPT2 = -6.663673829122913E-002 + E+PT2 = -154.204301826309 +/- 1.081505338051884E-004 + E+rPT2 = -154.203375155981 +/- 1.066671881194341E-004 + + * State 2 + < S^2 > = 4.927175888088276E-013 + E = -154.014216849448 + Variance = 0.349673120755262 + PT norm = 0.118486761176024 + PT2 = -6.817768949701722E-002 + rPT2 = -6.723378679542105E-002 + E+PT2 = -154.082394538945 +/- 4.368632842480317E-004 + E+rPT2 = -154.081450636243 +/- 4.308150236326887E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.122521568242234 3.33398299055453 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.121907287364967 3.31726754995404 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.121924519738059 3.31773646689330 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.089028152066 + Vee = 148.930122611084 + Vecp = 0.000000000000000E+000 + T = 154.183595343252 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.323630401149 + Vee = 148.409650546162 + Vecp = 0.000000000000000E+000 + T = 154.061191225499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0736 -154.21216050 + -0.0795 -154.21818243 + -0.0948 -154.21634742 + -0.1320 -154.21246733 + -0.1961 -154.21017051 + -0.2640 -154.20919350 + -0.3380 -154.20842198 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0735 -154.08745549 0.12470501 3.39339748 + -0.0803 -154.08887017 0.12931226 3.51876707 + -0.0964 -154.09039203 0.12595539 3.42742221 + -0.1328 -154.08876821 0.12369912 3.36602571 + -0.1901 -154.08738305 0.12278746 3.34121827 + -0.2590 -154.08706684 0.12212666 3.32323688 + -0.3418 -154.08644499 0.12197699 3.31916424 + =========== =================== =================== =================== + +* Number of unique beta determinants 277451 +* Number of unique alpha determinants 277451 + +.. >>>>> [ RES MEM : 4.659649 GB ] [ VIRT MEM : 10.746861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1028.277210 s ] [ CPU TIME: 69691.941134 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3137117 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.980212956666946 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1328396761 0.001178 0.497E-02 -153.8525849498 0.084274 0.106E+00 + 2 -154.1442898205 0.000153 0.659E-03 -154.0009463809 0.009242 0.100E-01 + 3 -154.1453648426 0.000038 0.957E-04 -154.0163830303 0.001705 0.131E-02 + 4 -154.1455723400 0.000008 0.172E-04 -154.0184943534 0.000405 0.196E-03 + 5 -154.1456146187 0.000001 0.371E-05 -154.0188377990 0.000094 0.392E-04 + 6 -154.1456266565 0.000000 0.148E-05 -154.0189181989 0.000034 0.773E-05 + 7 -154.1456312587 0.000000 0.599E-06 -154.0189350680 0.000019 0.267E-05 + 8 -154.1456325160 0.000000 0.103E-06 -154.0189387701 0.000011 0.108E-05 + 9 -154.1456327930 0.000000 0.267E-07 -154.0189394823 0.000006 0.480E-06 + 10 -154.1456328654 0.000000 0.543E-08 -154.0189396184 0.000002 0.216E-06 + 11 -154.1456328789 0.000000 0.806E-09 -154.0189396442 0.000001 0.604E-07 + 12 -154.1456328809 0.000000 0.148E-09 -154.0189396761 0.000000 0.138E-07 + 13 -154.1456328812 0.000000 0.213E-10 -154.0189396913 0.000000 0.265E-08 + 14 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09 + 1 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09 + 2 -154.1456328813 0.000000 0.103E-11 -154.0189396969 0.000000 0.173E-09 + 3 -154.1456328813 0.000000 0.231E-12 -154.0189396973 0.000000 0.718E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.892696 GB ] [ VIRT MEM : 14.967236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1987.811251 s ] [ CPU TIME: 133770.998200 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.386852 GB ] [ VIRT MEM : 11.459900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1988.195209 s ] [ CPU TIME: 133777.943068 s ] <<<<< .. + +* Energy of state 1 -154.1456328812603 +* S^2 of state 1 0.7026679324261534E-13 +* Energy of state 2 -154.0189396972949 +* S^2 of state 2 0.1350423297618855E-08 +* Saved determinants 3137117 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9665124 1.034648 + # Total weight 0.9665124 1.981865 + +.. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2035.424165 s ] [ CPU TIME: 134334.599576 s ] <<<<< .. + +* Number of generators 3052805 + +.. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2035.431373 s ] [ CPU TIME: 134335.117941 s ] <<<<< .. + +* Number of selectors 3052805 +* Number of comb teeth 100 +* pt2_n_tasks_max 306 +* PT2 Energy denominator -154.1456328812603 +* PT2 Energy denominator -154.0189396972949 + +.. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2038.070698 s ] [ CPU TIME: 134454.512993 s ] <<<<< .. + +* Number of generators 1151613 + +.. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2038.073430 s ] [ CPU TIME: 134454.515665 s ] <<<<< .. + +* Number of selectors 1151613 +* Number of comb teeth 100 +* pt2_n_tasks_max 116 +* Number of tasks 1232499 +* Number of fragmented tasks 4924 +* Number of threads for PT2 72 +* Memory (Gb) 9.889374943487347 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2022124801 0.154E-02 0.3009279082 0.0112048653 113.7332 + 4 -154.2020500202 0.102E-02 0.2988623290 0.0112133600 134.8339 + 5 -154.2026687319 0.998E-03 0.3031717250 0.0112974415 136.2030 + 6 -154.2030787439 0.912E-03 0.3057691838 0.0113648155 148.8089 + 7 -154.2029592111 0.769E-03 0.3052014378 0.0113465580 152.1229 + 8 -154.2031057154 0.679E-03 0.3059799624 0.0113749219 167.1899 + 9 -154.2034756398 0.690E-03 0.3070164148 0.0114814752 171.3379 + 12 -154.2041057406 0.694E-03 0.3105785789 0.0116007721 178.2334 + 14 -154.2044421084 0.670E-03 0.3127082206 0.0116554350 185.0989 + 18 -154.2050500403 0.659E-03 0.3156936254 0.0117793030 190.8759 + 19 -154.2049998983 0.629E-03 0.3155198252 0.0117681615 199.4081 + 20 -154.2048515012 0.614E-03 0.3146498626 0.0117420318 222.4889 + 28 -154.2049664362 0.437E-03 0.3154902481 0.0117558405 233.5629 + 29 -154.2050244742 0.423E-03 0.3158887601 0.0117645731 252.4379 + 34 -154.2051039328 0.360E-03 0.3161348881 0.0117856137 257.6159 + 41 -154.2049658558 0.291E-03 0.3154089300 0.0117579114 261.7309 + 42 -154.2049993648 0.286E-03 0.3156005814 0.0117637753 276.8030 + 43 -154.2050653146 0.311E-03 0.3158954421 0.0117792262 280.2997 + 47 -154.2050064631 0.288E-03 0.3154800617 0.0117702327 291.9499 + 53 -154.2049727902 0.275E-03 0.3154292145 0.0117589958 299.6789 + 62 -154.2049561152 0.243E-03 0.3153651161 0.0117539856 310.7502 + 78 -154.2052565846 0.220E-03 0.3167694266 0.0118184838 317.5529 + 85 -154.2052652530 0.207E-03 0.3167713033 0.0118207820 322.4349 + 87 -154.2052719760 0.200E-03 0.3167677012 0.0118234271 326.5149 + 89 -154.2052502791 0.200E-03 0.3165848846 0.0118213692 330.1089 + 92 -154.2052540963 0.193E-03 0.3165937325 0.0118224378 337.2029 + 93 -154.2052707205 0.193E-03 0.3166809583 0.0118259187 343.4668 + 107 -154.2052041746 0.171E-03 0.3162576193 0.0118151621 344.5379 + 110 -154.2052114115 0.169E-03 0.3163113828 0.0118161703 347.3310 + 114 -154.2052231257 0.168E-03 0.3164082865 0.0118178806 349.6329 + 117 -154.2052340617 0.165E-03 0.3164733592 0.0118193109 360.8406 + 120 -154.2052455798 0.163E-03 0.3165220480 0.0118220351 368.6110 + 126 -154.2052796877 0.159E-03 0.3166598201 0.0118305245 397.2669 + 157 -154.2050925251 0.142E-03 0.3157213069 0.0117919883 402.5829 + 160 -154.2050956048 0.141E-03 0.3157688405 0.0117916469 406.1569 + 161 -154.2050900249 0.140E-03 0.3157523991 0.0117900771 411.6759 + 170 -154.2050792420 0.135E-03 0.3157327738 0.0117868399 423.2330 + 175 -154.2050550873 0.133E-03 0.3156092687 0.0117822012 425.6759 + 191 -154.2050314954 0.123E-03 0.3154869121 0.0117776998 427.7362 + 197 -154.2050815450 0.120E-03 0.3157474731 0.0117880328 433.4369 + 198 -154.2050819253 0.119E-03 0.3157571667 0.0117878284 435.8219 + 201 -154.2050968509 0.118E-03 0.3158362672 0.0117907682 451.2159 + 202 -154.2050799796 0.119E-03 0.3157543334 0.0117873483 455.7970 + 229 -154.2051557814 0.109E-03 0.3161913692 0.0118017367 466.3275 + 255 -154.2051919564 0.100E-03 0.3163636630 0.0118089565 471.8809 + 264 -154.2052176542 0.100E-03 0.3165177547 0.0118133165 479.0119 + 277 -154.2052433142 0.993E-04 0.3166448702 0.0118186877 482.1269 + 287 -154.2052578711 0.963E-04 0.3167511172 0.0118206365 483.1529 + 302 -154.2052648671 0.933E-04 0.3168440005 0.0118206337 486.2476 + 308 -154.2052421766 0.895E-04 0.3167320886 0.0118158516 491.3345 + 311 -154.2052618187 0.894E-04 0.3168331625 0.0118198151 497.8528 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2542.354736 s ] [ CPU TIME: 170065.079209 s ] <<<<< .. + +* Number of generators 1904901 + +.. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2542.359207 s ] [ CPU TIME: 170065.396166 s ] <<<<< .. + +* Number of selectors 1904901 +* Number of comb teeth 100 +* pt2_n_tasks_max 191 +* Number of tasks 2081023 +* Number of fragmented tasks 7631 +* Number of threads for PT2 72 +* Memory (Gb) 9.929494016878307 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0820653657 0.296E-03 0.3291287256 0.0127795092 174.6091 + 4 -154.0828420838 0.947E-03 0.3338254823 0.0129064612 211.3071 + 6 -154.0830181730 0.723E-03 0.3345709506 0.0129486016 243.4143 + 7 -154.0826956815 0.714E-03 0.3325981762 0.0128965787 258.0151 + 8 -154.0825981305 0.622E-03 0.3315045140 0.0128991290 295.8661 + 12 -154.0822291199 0.411E-03 0.3293436182 0.0128322894 303.0881 + 15 -154.0823546122 0.412E-03 0.3307935914 0.0128322908 316.6931 + 18 -154.0828405367 0.461E-03 0.3332194040 0.0129341770 334.4661 + 20 -154.0827881888 0.434E-03 0.3328150135 0.0129265956 355.7521 + 23 -154.0829713457 0.440E-03 0.3333306499 0.0129808921 367.8201 + 24 -154.0829062993 0.427E-03 0.3328677739 0.0129724569 381.4491 + 27 -154.0829095578 0.383E-03 0.3327583145 0.0129760996 410.3388 + 29 -154.0830058268 0.438E-03 0.3331228760 0.0129993346 418.3581 + 30 -154.0830012394 0.423E-03 0.3330436632 0.0129997860 427.7572 + 32 -154.0828347199 0.413E-03 0.3321428112 0.0129678974 430.6221 + 34 -154.0827902055 0.382E-03 0.3318616867 0.0129601361 442.7548 + 36 -154.0827915521 0.363E-03 0.3319779389 0.0129559316 447.6143 + 37 -154.0828285508 0.355E-03 0.3321415265 0.0129643883 451.6035 + 39 -154.0828267750 0.339E-03 0.3322242900 0.0129603037 457.6011 + 41 -154.0828979518 0.327E-03 0.3325634731 0.0129751417 478.4063 + 43 -154.0829650117 0.315E-03 0.3327874793 0.0129920508 482.0011 + 44 -154.0829534113 0.310E-03 0.3326532039 0.0129926245 491.8011 + 45 -154.0829597390 0.304E-03 0.3327463573 0.0129916264 509.0261 + 47 -154.0828789129 0.292E-03 0.3323863605 0.0129715405 515.9443 + 52 -154.0828000372 0.274E-03 0.3319846918 0.0129557178 523.3291 + 56 -154.0827805212 0.262E-03 0.3317574684 0.0129565098 528.5604 + 58 -154.0827916996 0.254E-03 0.3317872995 0.0129598840 533.6149 + 63 -154.0828835852 0.246E-03 0.3323323654 0.0129747294 558.8761 + 73 -154.0828376928 0.234E-03 0.3321193353 0.0129639065 578.0941 + 87 -154.0827920198 0.201E-03 0.3319999660 0.0129512311 580.8981 + 91 -154.0827158532 0.194E-03 0.3315965569 0.0129361991 583.1887 + 97 -154.0826123192 0.190E-03 0.3311036882 0.0129140526 586.5761 + 98 -154.0826117111 0.186E-03 0.3310944310 0.0129140574 599.1821 + 100 -154.0826267768 0.184E-03 0.3311614608 0.0129171247 608.2221 + 107 -154.0826622355 0.179E-03 0.3312760353 0.0129261646 613.9401 + 111 -154.0826396129 0.175E-03 0.3311248364 0.0129231642 633.6218 + 115 -154.0826668466 0.172E-03 0.3313383407 0.0129261303 637.3266 + 122 -154.0825923394 0.162E-03 0.3309130334 0.0129129916 643.4141 + 123 -154.0825933523 0.160E-03 0.3309093269 0.0129134154 649.1728 + 127 -154.0826038931 0.155E-03 0.3309571399 0.0129153745 650.2751 + 128 -154.0826087715 0.154E-03 0.3309490930 0.0129173182 652.7081 + 129 -154.0826104407 0.152E-03 0.3309544079 0.0129176770 655.2471 + 132 -154.0826419751 0.151E-03 0.3311235075 0.0129236261 656.2611 + 134 -154.0826106676 0.151E-03 0.3309570926 0.0129174841 658.4631 + 137 -154.0826092869 0.149E-03 0.3309344177 0.0129176300 687.8941 + 148 -154.0826329090 0.144E-03 0.3310060917 0.0129237674 692.4424 + 151 -154.0826966574 0.140E-03 0.3313291117 0.0129369661 695.3501 + 152 -154.0827102769 0.140E-03 0.3314032162 0.0129395944 701.9281 + 158 -154.0827294416 0.136E-03 0.3314784466 0.0129444175 708.8611 + 160 -154.0827264705 0.135E-03 0.3314626894 0.0129440504 729.8541 + 177 -154.0827838574 0.125E-03 0.3317451430 0.0129559719 747.0250 + 178 -154.0827962472 0.125E-03 0.3318047433 0.0129586092 754.5172 + 186 -154.0828551388 0.121E-03 0.3320743624 0.0129713407 759.9228 + 189 -154.0828596260 0.122E-03 0.3321418797 0.0129705856 763.1411 + 198 -154.0828511842 0.117E-03 0.3321320177 0.0129678741 775.3202 + 207 -154.0828469445 0.111E-03 0.3321122904 0.0129666151 777.4150 + 215 -154.0828929062 0.110E-03 0.3323259635 0.0129763764 782.5164 + 217 -154.0828754327 0.109E-03 0.3322332676 0.0129729525 788.5789 + 223 -154.0828680120 0.107E-03 0.3322303469 0.0129705299 795.8158 +========== ================= =========== =============== =============== ================= + n_d = 4436553 + Using pt2-matching weight in selection + # PT2 weight 0.9665124 1.034648 + # Total weight 0.9665124 1.981865 + +.. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3349.498812 s ] [ CPU TIME: 226910.109281 s ] <<<<< .. + +* Number of generators 3052805 + +.. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3349.505559 s ] [ CPU TIME: 226910.115958 s ] <<<<< .. + +* Number of selectors 3052805 +* Number of comb teeth 100 +* pt2_n_tasks_max 306 + Using pt2-matching weight in selection + # PT2 weight 0.8608949 1.161582 + # Total weight 0.8608949 2.225007 +* Correlation ratio 0.8944092401599925 + +Summary at N_det = 3137117 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14563288 -154.01893970 +# Excit. (au) 0.00000000 0.12669318 +# Excit. (eV) 0.00000000 3.44749848 +# PT2 -0.05965539 0.00008585 -0.06391826 0.00010595 +# rPT2 -0.05895822 0.00008484 -0.06309991 0.00010459 +# +# E+PT2 -154.20528827 0.00008585 -154.08285796 0.00010595 +# E+rPT2 -154.20459110 0.00008484 -154.08203961 0.00010459 +# Excit. (au) 0.00000000 0.00012141 0.12243031 0.00013636 +# Excit. (eV) 0.00000000 0.00330367 3.33149969 0.00371067 +# ============ ============================= ============================= + + N_det = 3137117 + N_states = 2 + N_sop = 151004 + + * State 1 + < S^2 > = 7.026679324261534E-014 + E = -154.145632881260 + Variance = 0.316976747107656 + PT norm = 0.108742007501649 + PT2 = -5.965538846117788E-002 + rPT2 = -5.895821789963537E-002 + E+PT2 = -154.205288269722 +/- 8.584820107874814E-005 + E+rPT2 = -154.204591099160 +/- 8.484492475958656E-005 + + * State 2 + < S^2 > = 1.350423297618855E-009 + E = -154.018939697295 + Variance = 0.332160696603441 + PT norm = 0.113882116837580 + PT2 = -6.391826379894461E-002 + rPT2 = -6.309991241940505E-002 + E+PT2 = -154.082857961094 +/- 1.059496786947545E-004 + E+rPT2 = -154.082039609714 +/- 1.045931952646921E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.126693183965472 3.44749848063465 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122430308627705 3.33149968898623 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122551489445698 3.33479718828995 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.098343548080 + Vee = 148.910281517971 + Vecp = 0.000000000000000E+000 + T = 154.203857368808 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.328606474601 + Vee = 148.399330355721 + Vecp = 0.000000000000000E+000 + T = 154.071764641544 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0666 -154.21392751 + -0.0736 -154.21316607 + -0.0795 -154.21593383 + -0.0948 -154.21576154 + -0.1320 -154.21290914 + -0.1961 -154.21071575 + -0.2640 -154.20971680 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0672 -154.09102977 0.12289775 3.34421935 + -0.0735 -154.08885470 0.12431137 3.38268606 + -0.0803 -154.08919748 0.12673635 3.44867322 + -0.0964 -154.09022073 0.12554081 3.41614084 + -0.1328 -154.08890966 0.12399948 3.37419902 + -0.1901 -154.08762081 0.12309494 3.34958519 + -0.2590 -154.08727624 0.12244056 3.33177876 + =========== =================== =================== =================== + +* Number of unique beta determinants 604958 +* Number of unique alpha determinants 604958 + +.. >>>>> [ RES MEM : 6.628677 GB ] [ VIRT MEM : 13.381756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3580.159801 s ] [ CPU TIME: 242880.296221 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7573743 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.83158771321177 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1456328824 0.000000 0.117E-02 -154.0189396985 0.000000 0.108E-02 + 2 -154.1502433520 0.000000 0.136E-03 -154.0233127008 0.000000 0.115E-03 + 3 -154.1503773493 0.000000 0.178E-04 -154.0234146002 0.000000 0.164E-04 + 4 -154.1504060777 0.000000 0.212E-05 -154.0234345622 0.000000 0.875E-06 + 5 -154.1504119063 0.000000 0.521E-06 -154.0234367725 0.000000 0.152E-06 + 6 -154.1504136161 0.000000 0.248E-06 -154.0234371205 0.000000 0.401E-07 + 7 -154.1504142032 0.000000 0.546E-07 -154.0234372024 0.000000 0.826E-08 + 8 -154.1504143257 0.000000 0.157E-07 -154.0234372239 0.000000 0.328E-08 + 9 -154.1504143597 0.000000 0.379E-08 -154.0234372302 0.000000 0.105E-08 + 10 -154.1504143683 0.000000 0.661E-09 -154.0234372321 0.000000 0.272E-09 + 11 -154.1504143699 0.000000 0.132E-09 -154.0234372327 0.000000 0.505E-10 + 12 -154.1504143702 0.000000 0.228E-10 -154.0234372328 0.000000 0.994E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.197567 GB ] [ VIRT MEM : 22.634205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6365.576416 s ] [ CPU TIME: 431405.078929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.184795 GB ] [ VIRT MEM : 13.943760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6366.363987 s ] [ CPU TIME: 431412.299100 s ] <<<<< .. + +* Energy of state 1 -154.1504143701776 +* S^2 of state 1 0.1248833903741213E-09 +* Energy of state 2 -154.0234372328172 +* S^2 of state 2 0.5334811854508819E-11 +* Saved determinants 7573743 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8608949 1.161582 + # Total weight 0.8608949 2.217409 + +.. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6479.519410 s ] [ CPU TIME: 432671.152305 s ] <<<<< .. + +* Number of generators 7289953 + +.. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6479.536094 s ] [ CPU TIME: 432672.351281 s ] <<<<< .. + +* Number of selectors 7289953 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1504143701776 +* PT2 Energy denominator -154.0234372328172 + +.. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.178213 s ] [ CPU TIME: 432926.548558 s ] <<<<< .. + +* Number of generators 2219178 + +.. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6486.183217 s ] [ CPU TIME: 432926.553497 s ] <<<<< .. + +* Number of selectors 2219178 +* Number of comb teeth 100 +* pt2_n_tasks_max 222 +* Number of tasks 2358590 +* Number of fragmented tasks 5124 +* Number of threads for PT2 72 +* Memory (Gb) 10.88116988562047 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2052019661 0.137E-02 0.2961058314 0.0106589652 278.0540 + 4 -154.2049879020 0.980E-03 0.2951106148 0.0106102627 317.7439 + 6 -154.2059891002 0.116E-02 0.3010885563 0.0107749168 343.9945 + 7 -154.2062176828 0.100E-02 0.3014918869 0.0108483195 379.7240 + 8 -154.2059444371 0.865E-03 0.3000644778 0.0107974984 398.8040 + 9 -154.2059171209 0.766E-03 0.2990288334 0.0108251771 405.9461 + 10 -154.2055761340 0.755E-03 0.2966520700 0.0107810216 417.2700 + 11 -154.2056042000 0.659E-03 0.2968327134 0.0107842180 418.5799 + 12 -154.2054906898 0.595E-03 0.2964349830 0.0107545575 461.4709 + 14 -154.2054284609 0.543E-03 0.2963513372 0.0107365291 471.6034 + 15 -154.2055307835 0.516E-03 0.2969257433 0.0107561487 475.2059 + 18 -154.2054475421 0.435E-03 0.2963835773 0.0107449818 482.6219 + 19 -154.2055499398 0.424E-03 0.2968078738 0.0107696662 502.4650 + 20 -154.2054915919 0.434E-03 0.2966964892 0.0107517981 538.7560 + 24 -154.2055679046 0.383E-03 0.2975319740 0.0107503887 560.7158 + 27 -154.2054249340 0.374E-03 0.2968443836 0.0107196778 577.3730 + 28 -154.2054603427 0.362E-03 0.2970631468 0.0107248266 612.5210 + 29 -154.2054416773 0.345E-03 0.2971951030 0.0107143032 617.8609 + 30 -154.2054523105 0.328E-03 0.2972764254 0.0107142616 625.2625 + 34 -154.2053659073 0.288E-03 0.2967432176 0.0106984157 646.0583 + 37 -154.2053195141 0.273E-03 0.2966314074 0.0106845084 654.6684 + 40 -154.2052752909 0.257E-03 0.2963073137 0.0106794719 676.9229 + 41 -154.2052617195 0.251E-03 0.2962286447 0.0106779756 684.9489 + 43 -154.2052635650 0.242E-03 0.2962120201 0.0106799909 719.3526 + 52 -154.2052591819 0.219E-03 0.2961073613 0.0106794460 733.6265 + 69 -154.2054597544 0.219E-03 0.2971462867 0.0107186126 737.6119 + 70 -154.2054926632 0.218E-03 0.2973526819 0.0107237428 744.1767 + 75 -154.2055377150 0.206E-03 0.2976851899 0.0107296022 764.3684 + 78 -154.2055556414 0.202E-03 0.2977634691 0.0107335683 771.9120 + 82 -154.2054972174 0.195E-03 0.2973891261 0.0107240817 774.0491 + 84 -154.2055008037 0.197E-03 0.2974891876 0.0107214516 779.5550 + 85 -154.2055049129 0.195E-03 0.2975036908 0.0107221726 787.7520 + 89 -154.2055309080 0.194E-03 0.2976283961 0.0107275330 813.0874 + 97 -154.2055973349 0.194E-03 0.2980223588 0.0107384585 833.0740 + 111 -154.2056777466 0.179E-03 0.2984040324 0.0107561111 836.7472 + 113 -154.2056878860 0.176E-03 0.2984055399 0.0107593107 859.3839 + 123 -154.2056780635 0.169E-03 0.2982816312 0.0107593698 861.4670 + 125 -154.2056680585 0.168E-03 0.2982109203 0.0107578810 864.3489 + 126 -154.2056429550 0.168E-03 0.2980660847 0.0107533886 868.6233 + 128 -154.2056299208 0.166E-03 0.2979815526 0.0107512954 876.3334 + 131 -154.2056645850 0.164E-03 0.2981385930 0.0107587679 891.5621 + 141 -154.2056237208 0.159E-03 0.2979528497 0.0107493644 892.7150 + 143 -154.2056232984 0.156E-03 0.2979793834 0.0107485235 902.3269 + 144 -154.2056133864 0.156E-03 0.2979183526 0.0107470288 907.8301 + 148 -154.2056199434 0.151E-03 0.2979329649 0.0107489466 911.5579 + 149 -154.2055975800 0.152E-03 0.2977921606 0.0107451282 917.2799 + 152 -154.2055956941 0.151E-03 0.2977733413 0.0107448712 923.1987 + 153 -154.2055789028 0.151E-03 0.2976882181 0.0107417559 926.8904 + 154 -154.2055822035 0.150E-03 0.2977033031 0.0107424488 931.4620 + 155 -154.2055868120 0.149E-03 0.2977501788 0.0107426221 941.4006 + 159 -154.2055927377 0.150E-03 0.2978619230 0.0107408732 953.1136 + 167 -154.2055876286 0.147E-03 0.2978801843 0.0107383570 958.1980 + 174 -154.2056115025 0.144E-03 0.2980398294 0.0107424395 961.6169 + 175 -154.2056105849 0.143E-03 0.2980289632 0.0107425145 977.5433 + 183 -154.2055704683 0.139E-03 0.2977814004 0.0107360287 985.3120 + 186 -154.2055594608 0.135E-03 0.2976971704 0.0107345672 988.1689 + 190 -154.2055336599 0.133E-03 0.2975927636 0.0107288433 1002.0713 + 201 -154.2055578372 0.132E-03 0.2976654100 0.0107349089 1009.3973 + 210 -154.2056048291 0.129E-03 0.2978774620 0.0107455614 1021.8985 + 216 -154.2056115165 0.127E-03 0.2979316686 0.0107462837 1022.9909 + 218 -154.2056485983 0.127E-03 0.2981353791 0.0107534539 1032.2374 + 229 -154.2056798985 0.124E-03 0.2983249217 0.0107587736 1044.8526 + 239 -154.2056558825 0.120E-03 0.2982058957 0.0107540229 1069.3314 + 259 -154.2056667859 0.114E-03 0.2983985581 0.0107522192 1078.4770 + 264 -154.2056583317 0.112E-03 0.2983516861 0.0107506141 1082.4220 + 268 -154.2056626073 0.112E-03 0.2983624956 0.0107517312 1098.1411 + 277 -154.2057171451 0.110E-03 0.2986241909 0.0107632102 1113.7294 + 278 -154.2057230401 0.110E-03 0.2986595133 0.0107643075 1121.8884 + 307 -154.2057408339 0.102E-03 0.2987617145 0.0107675671 1136.3412 + 316 -154.2057343196 0.999E-04 0.2987277795 0.0107662417 1141.1549 + 322 -154.2057254459 0.984E-04 0.2986858875 0.0107644244 1153.3749 + 359 -154.2057387614 0.907E-04 0.2987720112 0.0107668612 1158.4225 + 371 -154.2057233829 0.884E-04 0.2986916783 0.0107640525 1162.3668 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7662.205562 s ] [ CPU TIME: 515662.675557 s ] <<<<< .. + +* Number of generators 5095789 + +.. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7662.216732 s ] [ CPU TIME: 515662.686644 s ] <<<<< .. + +* Number of selectors 5095789 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5411389 +* Number of fragmented tasks 7800 +* Number of threads for PT2 72 +* Memory (Gb) 11.02959606062621 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0826314105 0.222E-02 0.3131181689 0.0118008604 500.6214 + 5 -154.0834709676 0.134E-02 0.3167166485 0.0120010510 563.9359 + 6 -154.0835051354 0.104E-02 0.3172514439 0.0119915284 594.1618 + 7 -154.0833023440 0.878E-03 0.3165207379 0.0119468937 646.2315 + 8 -154.0827533344 0.971E-03 0.3131440424 0.0118549369 720.1485 + 9 -154.0825287135 0.867E-03 0.3121066476 0.0118017991 748.5386 + 12 -154.0826825899 0.671E-03 0.3127460078 0.0118388764 825.3865 + 15 -154.0828913243 0.544E-03 0.3138737367 0.0118768257 847.1145 + 17 -154.0827774717 0.471E-03 0.3130396287 0.0118626710 881.5789 + 19 -154.0830145437 0.451E-03 0.3141924083 0.0119122035 917.6239 + 20 -154.0831900733 0.464E-03 0.3149727809 0.0119511519 1009.5739 + 22 -154.0835703464 0.502E-03 0.3166562829 0.0120353059 1011.9605 + 24 -154.0833941998 0.469E-03 0.3156421827 0.0120034897 1030.1199 + 27 -154.0833367405 0.416E-03 0.3153963246 0.0119898791 1076.0397 + 28 -154.0833207728 0.402E-03 0.3151187384 0.0119929067 1098.6346 + 29 -154.0833219281 0.387E-03 0.3152204205 0.0119902825 1152.2962 + 31 -154.0834353395 0.401E-03 0.3159356212 0.0120110950 1179.9166 + 32 -154.0834769709 0.392E-03 0.3161478921 0.0120189217 1183.0625 + 33 -154.0834829652 0.380E-03 0.3160908169 0.0120225448 1202.7968 + 34 -154.0834361682 0.371E-03 0.3158748478 0.0120116471 1248.1325 + 35 -154.0833929591 0.369E-03 0.3156542371 0.0120026267 1267.7697 + 36 -154.0833761935 0.358E-03 0.3156110557 0.0119973244 1280.2337 + 39 -154.0833154747 0.335E-03 0.3153023768 0.0119851422 1302.8926 + 41 -154.0832170607 0.326E-03 0.3147196699 0.0119680114 1321.1369 + 42 -154.0831951132 0.319E-03 0.3146012012 0.0119638847 1324.1786 + 43 -154.0832287838 0.302E-03 0.3147900646 0.0119692117 1375.5737 + 47 -154.0833016939 0.293E-03 0.3152619163 0.0119813707 1398.9355 + 48 -154.0833454404 0.292E-03 0.3153903964 0.0119939656 1438.1776 + 49 -154.0833268114 0.286E-03 0.3152876752 0.0119898935 1460.3246 + 52 -154.0833104422 0.272E-03 0.3151306313 0.0119888262 1472.2987 + 60 -154.0831254321 0.270E-03 0.3139026771 0.0119618010 1513.2915 + 63 -154.0831111865 0.256E-03 0.3138397814 0.0119589586 1559.3346 + 69 -154.0830886432 0.234E-03 0.3137803810 0.0119525592 1586.5795 + 71 -154.0830915309 0.228E-03 0.3137681827 0.0119539374 1592.5777 + 82 -154.0831673334 0.214E-03 0.3141621486 0.0119692823 1633.1500 + 87 -154.0831919442 0.217E-03 0.3142861966 0.0119744093 1644.6154 + 88 -154.0831795941 0.215E-03 0.3142152558 0.0119723352 1645.9960 + 91 -154.0831220757 0.209E-03 0.3139079407 0.0119611182 1670.3685 + 96 -154.0830902038 0.198E-03 0.3137459804 0.0119550891 1681.7176 + 97 -154.0830791366 0.196E-03 0.3136807694 0.0119530473 1686.3315 + 104 -154.0831183070 0.181E-03 0.3139239022 0.0119601988 1701.2165 + 105 -154.0831486196 0.182E-03 0.3140780372 0.0119663411 1707.9126 + 107 -154.0831292664 0.179E-03 0.3140466206 0.0119594314 1722.1374 + 110 -154.0831675380 0.176E-03 0.3142412326 0.0119670722 1734.9227 + 111 -154.0831632959 0.174E-03 0.3142308645 0.0119658391 1740.3676 + 113 -154.0832020524 0.173E-03 0.3144888850 0.0119715023 1751.7670 + 118 -154.0831921319 0.167E-03 0.3144502594 0.0119686604 1764.4340 + 123 -154.0831775690 0.162E-03 0.3143107844 0.0119680676 1771.7395 + 124 -154.0831726778 0.160E-03 0.3142757415 0.0119673001 1784.0845 + 125 -154.0831690526 0.159E-03 0.3142411932 0.0119670239 1807.5696 + 127 -154.0831833680 0.157E-03 0.3142851825 0.0119706995 1810.0190 + 131 -154.0831840939 0.155E-03 0.3142925243 0.0119705499 1823.5856 + 135 -154.0831390493 0.154E-03 0.3140576797 0.0119616627 1855.7030 + 136 -154.0831440255 0.153E-03 0.3140803286 0.0119626385 1857.8357 + 141 -154.0831300930 0.150E-03 0.3140000668 0.0119602970 1866.7914 + 142 -154.0831151652 0.148E-03 0.3139096388 0.0119579176 1881.3520 + 145 -154.0831157686 0.145E-03 0.3139126307 0.0119578247 1888.9711 + 149 -154.0831503390 0.144E-03 0.3141473911 0.0119631775 1890.8687 + 151 -154.0831531122 0.143E-03 0.3141406162 0.0119646267 1896.4241 + 153 -154.0831708531 0.142E-03 0.3142011219 0.0119693744 1928.0620 + 155 -154.0831429314 0.142E-03 0.3140331628 0.0119646074 1951.8107 + 161 -154.0831121461 0.136E-03 0.3138860031 0.0119579334 1961.2045 + 162 -154.0831057343 0.136E-03 0.3138523975 0.0119566754 1972.3737 + 168 -154.0831374163 0.133E-03 0.3140088915 0.0119632148 1977.2314 + 170 -154.0831497361 0.132E-03 0.3140526100 0.0119662390 1998.0892 + 172 -154.0831726754 0.131E-03 0.3141766155 0.0119704658 2001.4520 + 176 -154.0831906971 0.130E-03 0.3142653149 0.0119742295 2010.5959 + 177 -154.0831885397 0.129E-03 0.3142400463 0.0119742042 2026.6537 + 181 -154.0831724700 0.126E-03 0.3141469877 0.0119711280 2047.6476 + 185 -154.0831497352 0.124E-03 0.3140188245 0.0119668597 2055.3223 + 186 -154.0831405362 0.124E-03 0.3139613820 0.0119653105 2071.1446 + 192 -154.0831525790 0.120E-03 0.3140257280 0.0119676046 2073.7578 + 193 -154.0831490377 0.119E-03 0.3140008549 0.0119670851 2075.6201 + 194 -154.0831512603 0.119E-03 0.3140053487 0.0119677193 2090.7244 + 195 -154.0831527411 0.118E-03 0.3140215821 0.0119677417 2107.4941 + 212 -154.0831066071 0.112E-03 0.3137383582 0.0119602429 2108.5145 + 213 -154.0831034596 0.112E-03 0.3137280135 0.0119594531 2120.8860 + 216 -154.0830912815 0.111E-03 0.3136570054 0.0119571958 2132.5316 + 217 -154.0830903704 0.111E-03 0.3136519519 0.0119569711 2143.1953 + 224 -154.0831133947 0.110E-03 0.3137852630 0.0119614488 2153.8596 +========== ================= =========== =============== =============== ================= + n_d = 10710890 + Using pt2-matching weight in selection + # PT2 weight 0.8608949 1.161582 + # Total weight 0.8608949 2.217409 + +.. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9842.828548 s ] [ CPU TIME: 668737.717947 s ] <<<<< .. + +* Number of generators 7289953 + +.. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9842.844002 s ] [ CPU TIME: 668737.733317 s ] <<<<< .. + +* Number of selectors 7289953 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7386532 1.353815 + # Total weight 0.7386532 2.584374 +* Correlation ratio 0.9020948957318010 + +Summary at N_det = 7573743 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15041437 -154.02343723 +# Excit. (au) 0.00000000 0.12697714 +# Excit. (eV) 0.00000000 3.45522525 +# PT2 -0.05530901 0.00008845 -0.05967016 0.00010861 +# rPT2 -0.05472000 0.00008750 -0.05896496 0.00010733 +# +# E+PT2 -154.20572338 0.00008845 -154.08310740 0.00010861 +# E+rPT2 -154.20513437 0.00008750 -154.08240219 0.00010733 +# Excit. (au) 0.00000000 0.00012508 0.12261599 0.00014007 +# Excit. (eV) 0.00000000 0.00340366 3.33655225 0.00381144 +# ============ ============================= ============================= + + N_det = 7573743 + N_states = 2 + N_sop = 247555 + + * State 1 + < S^2 > = 1.248833903741213E-010 + E = -154.150414370178 + Variance = 0.298691678267373 + PT norm = 0.103749951699859 + PT2 = -5.530901277173063E-002 + rPT2 = -5.472000377946724E-002 + E+PT2 = -154.205723382949 +/- 8.844655322069437E-005 + E+rPT2 = -154.205134373957 +/- 8.750464859121383E-005 + + * State 2 + < S^2 > = 5.334811854508819E-012 + E = -154.023437232817 + Variance = 0.313771188244500 + PT norm = 0.109360576030891 + PT2 = -5.967016354823754E-002 + rPT2 = -5.896495823863931E-002 + E+PT2 = -154.083107396365 +/- 1.086104649090529E-004 + E+rPT2 = -154.082402191056 +/- 1.073268639940013E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.126977137360370 3.45522524909089 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122615986583863 3.33655224549881 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122732182901188 3.33971410957780 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.104249243380 + Vee = 148.900318684779 + Vecp = 0.000000000000000E+000 + T = 154.214944408382 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.335395576977 + Vee = 148.391047127597 + Vecp = 0.000000000000000E+000 + T = 154.082339436522 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0590 -154.21214865 + -0.0666 -154.21331775 + -0.0736 -154.21303639 + -0.0795 -154.21501402 + -0.0948 -154.21525071 + -0.1320 -154.21308754 + -0.1961 -154.21106223 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0631 -154.08757265 0.12457600 3.38988703 + -0.0672 -154.08922540 0.12409235 3.37672611 + -0.0735 -154.08871021 0.12432618 3.38308889 + -0.0803 -154.08901169 0.12600233 3.42869942 + -0.0964 -154.08992690 0.12532380 3.41023571 + -0.1328 -154.08893093 0.12415662 3.37847495 + -0.1901 -154.08775922 0.12330302 3.35524736 + =========== =================== =================== =================== + +* Number of unique beta determinants 1170697 +* Number of unique alpha determinants 1170697 + +.. >>>>> [ RES MEM : 12.120399 GB ] [ VIRT MEM : 19.907246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11060.662780 s ] [ CPU TIME: 753586.230300 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18284663 +* Number of threads for diagonalization 72 +* Memory(Gb) 27.70772647112608 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1504143713 0.000000 0.982E-03 -154.0234372342 0.000000 0.129E-02 + 2 -154.1545169459 0.000000 0.935E-04 -154.0289456752 0.000000 0.176E-03 + 3 -154.1546163486 0.000000 0.131E-04 -154.0290839698 0.000000 0.197E-04 + 4 -154.1546348141 0.000000 0.890E-06 -154.0291093919 0.000000 0.972E-06 + 5 -154.1546372977 0.000000 0.189E-06 -154.0291118883 0.000000 0.222E-06 + 6 -154.1546377606 0.000000 0.484E-07 -154.0291123188 0.000000 0.315E-07 + 7 -154.1546378979 0.000000 0.145E-07 -154.0291124006 0.000000 0.760E-08 + 8 -154.1546379382 0.000000 0.359E-08 -154.0291124169 0.000000 0.195E-08 + 9 -154.1546379465 0.000000 0.871E-09 -154.0291124213 0.000000 0.641E-09 + 10 -154.1546379486 0.000000 0.227E-09 -154.0291124226 0.000000 0.171E-09 + 11 -154.1546379491 0.000000 0.483E-10 -154.0291124230 0.000000 0.479E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.651821 GB ] [ VIRT MEM : 40.888706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24418.690513 s ] [ CPU TIME: 1683029.832291 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.988167 GB ] [ VIRT MEM : 19.770523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24420.476273 s ] [ CPU TIME: 1683037.764380 s ] <<<<< .. + +* Energy of state 1 -154.1546379490886 +* S^2 of state 1 0.1555285659599703E-10 +* Energy of state 2 -154.0291124230444 +* S^2 of state 2 0.1392755131027903E-11 +* Saved determinants 18284663 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7386532 1.353815 + # Total weight 0.7386532 2.583318 + +.. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24682.073341 s ] [ CPU TIME: 1685656.217955 s ] <<<<< .. + +* Number of generators 17584922 + +.. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24682.112860 s ] [ CPU TIME: 1685659.056879 s ] <<<<< .. + +* Number of selectors 17584922 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1546379490886 +* PT2 Energy denominator -154.0291124230444 + +.. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24699.266029 s ] [ CPU TIME: 1686289.809922 s ] <<<<< .. + +* Number of generators 4190928 + +.. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24699.275216 s ] [ CPU TIME: 1686289.819030 s ] <<<<< .. + +* Number of selectors 4190928 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4412471 +* Number of fragmented tasks 5231 +* Number of threads for PT2 72 +* Memory (Gb) 13.24202218115330 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2067725845 0.179E-02 0.2850777850 0.0100141580 595.9731 + 4 -154.2057762237 0.170E-02 0.2803653483 0.0097947843 667.2501 + 5 -154.2067726070 0.165E-02 0.2854695046 0.0099948239 763.2530 + 6 -154.2066656298 0.130E-02 0.2847300838 0.0099756646 871.1280 + 7 -154.2061564697 0.122E-02 0.2821895480 0.0098720191 914.9115 + 8 -154.2060312173 0.105E-02 0.2816400429 0.0098467552 1001.3291 + 9 -154.2061969661 0.950E-03 0.2829263706 0.0098611747 1079.2171 + 12 -154.2061008085 0.746E-03 0.2828523709 0.0098278416 1138.6930 + 14 -154.2063792618 0.727E-03 0.2843657115 0.0098830621 1173.5529 + 15 -154.2064601389 0.681E-03 0.2847823488 0.0098978948 1199.1680 + 17 -154.2066045099 0.612E-03 0.2858295431 0.0099157196 1225.4570 + 18 -154.2068663803 0.633E-03 0.2870011632 0.0099752661 1257.4060 + 19 -154.2068148334 0.600E-03 0.2867877152 0.0099626961 1312.8975 + 20 -154.2068621386 0.549E-03 0.2868983758 0.0099765058 1342.7450 + 23 -154.2069452509 0.468E-03 0.2870781600 0.0100033474 1353.1920 + 24 -154.2070322078 0.456E-03 0.2875756839 0.0100199678 1412.9390 + 25 -154.2071164436 0.425E-03 0.2878662761 0.0100423790 1423.5471 + 27 -154.2071473566 0.411E-03 0.2878232555 0.0100556386 1459.8829 + 28 -154.2070588104 0.402E-03 0.2871323448 0.0100462737 1505.2770 + 29 -154.2069991061 0.396E-03 0.2868111077 0.0100351398 1539.4779 + 30 -154.2069824413 0.380E-03 0.2868161853 0.0100288100 1567.0000 + 31 -154.2070100116 0.369E-03 0.2870475618 0.0100310381 1569.6530 + 32 -154.2070293183 0.361E-03 0.2871751566 0.0100343839 1600.8790 + 34 -154.2070441392 0.343E-03 0.2872308843 0.0100376775 1657.2213 + 37 -154.2069747397 0.339E-03 0.2869703919 0.0100209903 1683.0860 + 39 -154.2069921589 0.329E-03 0.2870944533 0.0100233333 1698.0249 + 41 -154.2069199973 0.320E-03 0.2867330898 0.0100098860 1703.4771 + 42 -154.2068132897 0.326E-03 0.2861253746 0.0099905525 1732.4163 + 43 -154.2068246770 0.317E-03 0.2861818959 0.0099928221 1744.8360 + 47 -154.2068511189 0.300E-03 0.2863559553 0.0099971192 1774.3554 + 51 -154.2068141573 0.296E-03 0.2861065593 0.0099916470 1778.0531 + 52 -154.2067521926 0.299E-03 0.2856870166 0.0099824959 1784.9461 + 53 -154.2067547461 0.295E-03 0.2857166462 0.0099825119 1799.3672 + 58 -154.2066298277 0.293E-03 0.2849924588 0.0099595039 1829.2090 + 62 -154.2065482193 0.293E-03 0.2845917749 0.0099430314 1837.7860 + 63 -154.2065637836 0.289E-03 0.2847404249 0.0099436864 1842.3584 + 64 -154.2065485536 0.285E-03 0.2846149052 0.0099420170 1846.4570 + 65 -154.2065286476 0.281E-03 0.2845405565 0.0099372838 1862.2975 + 69 -154.2065945912 0.269E-03 0.2849211236 0.0099501211 1877.1870 + 73 -154.2065779211 0.255E-03 0.2848537675 0.0099460879 1886.5749 + 74 -154.2065739623 0.251E-03 0.2848079844 0.0099462224 1890.2491 + 76 -154.2064988173 0.245E-03 0.2844263294 0.0099312613 1902.3996 + 77 -154.2065697810 0.252E-03 0.2848108430 0.0099449647 1930.2507 + 81 -154.2065474308 0.241E-03 0.2847437349 0.0099388154 1935.0664 + 82 -154.2065707095 0.239E-03 0.2848583599 0.0099434727 1955.9670 + 85 -154.2065306264 0.238E-03 0.2845933384 0.0099372223 1972.1720 + 89 -154.2065433259 0.228E-03 0.2846937973 0.0099384778 1980.6249 + 91 -154.2066060473 0.233E-03 0.2849852382 0.0099518552 2018.1700 + 96 -154.2067206647 0.232E-03 0.2856687693 0.0099722890 2019.5275 + 97 -154.2067027039 0.230E-03 0.2855565607 0.0099694878 2022.0882 + 98 -154.2067048433 0.228E-03 0.2855182013 0.0099714057 2033.9927 + 103 -154.2066514027 0.221E-03 0.2852775523 0.0099599664 2051.5423 + 104 -154.2066707160 0.220E-03 0.2854130055 0.0099627915 2061.8478 + 105 -154.2066485861 0.219E-03 0.2852464802 0.0099601339 2074.9701 + 111 -154.2066780893 0.210E-03 0.2853731229 0.0099666181 2089.4418 + 113 -154.2066585401 0.207E-03 0.2852381761 0.0099637268 2090.9552 + 114 -154.2066626014 0.205E-03 0.2852420701 0.0099651954 2095.4659 + 120 -154.2066395218 0.196E-03 0.2850436949 0.0099628493 2111.0161 + 123 -154.2066156489 0.192E-03 0.2849286377 0.0099578120 2130.4440 + 124 -154.2066079212 0.191E-03 0.2848714527 0.0099567427 2157.1679 + 126 -154.2065566351 0.185E-03 0.2846150200 0.0099459132 2165.7465 + 131 -154.2066218018 0.182E-03 0.2849045777 0.0099601129 2186.1732 + 134 -154.2066221359 0.177E-03 0.2849118129 0.0099599751 2197.3950 + 138 -154.2066021746 0.174E-03 0.2848214932 0.0099554549 2204.2871 + 141 -154.2065822971 0.171E-03 0.2846895908 0.0099523025 2207.6833 + 142 -154.2066008534 0.171E-03 0.2847701727 0.0099564642 2209.1160 + 143 -154.2066313639 0.172E-03 0.2849210437 0.0099628878 2224.0057 + 145 -154.2066249544 0.171E-03 0.2848865061 0.0099615235 2257.2690 + 153 -154.2066303002 0.165E-03 0.2848919853 0.0099635707 2265.0361 + 154 -154.2066008698 0.164E-03 0.2846393654 0.0099607108 2280.9794 + 156 -154.2065900011 0.163E-03 0.2846133890 0.0099576531 2286.3418 + 157 -154.2065754420 0.163E-03 0.2845376114 0.0099546791 2298.3390 + 163 -154.2066123834 0.159E-03 0.2847325559 0.0099619664 2304.0140 + 165 -154.2066322115 0.158E-03 0.2848109922 0.0099667471 2339.9860 + 170 -154.2066179840 0.156E-03 0.2846918123 0.0099652863 2346.2625 + 171 -154.2066132397 0.155E-03 0.2846963021 0.0099635361 2348.9481 + 175 -154.2065889733 0.154E-03 0.2845505753 0.0099591504 2370.1113 + 181 -154.2065744812 0.152E-03 0.2844609355 0.0099569573 2389.9810 + 182 -154.2065660317 0.152E-03 0.2844249889 0.0099550179 2391.8166 + 187 -154.2065870380 0.149E-03 0.2845582018 0.0099585083 2394.4753 + 188 -154.2065832704 0.148E-03 0.2845136386 0.0099586127 2397.1396 + 189 -154.2065961936 0.148E-03 0.2845801997 0.0099612095 2400.2593 + 190 -154.2065798850 0.148E-03 0.2845118362 0.0099575972 2412.1170 + 192 -154.2065809454 0.147E-03 0.2845056043 0.0099582158 2422.8580 + 193 -154.2065826372 0.146E-03 0.2844863529 0.0099594609 2430.6623 + 198 -154.2065571323 0.141E-03 0.2843108578 0.0099558209 2452.0176 + 214 -154.2065024608 0.133E-03 0.2841229011 0.0099422790 2458.5318 + 215 -154.2065139342 0.132E-03 0.2841698606 0.0099449886 2477.8198 + 217 -154.2065077581 0.131E-03 0.2841399462 0.0099436620 2485.3765 + 223 -154.2064700385 0.127E-03 0.2839410115 0.0099362822 2496.0132 + 224 -154.2064768895 0.126E-03 0.2839701411 0.0099378235 2519.5320 + 232 -154.2064653173 0.125E-03 0.2839185421 0.0099354021 2534.2352 + 244 -154.2065253047 0.122E-03 0.2842514498 0.0099466453 2544.3960 + 251 -154.2065207803 0.120E-03 0.2842379464 0.0099452710 2549.7718 + 253 -154.2065250405 0.123E-03 0.2842558211 0.0099461837 2554.3261 + 257 -154.2065318697 0.121E-03 0.2842922001 0.0099475006 2570.2718 + 263 -154.2065279768 0.119E-03 0.2842643747 0.0099470100 2587.8130 + 264 -154.2065185671 0.119E-03 0.2842108445 0.0099452260 2593.8670 + 270 -154.2065221898 0.117E-03 0.2842496032 0.0099452049 2618.8736 + 279 -154.2064954716 0.115E-03 0.2841253223 0.0099394985 2630.7294 + 284 -154.2064565711 0.112E-03 0.2839237576 0.0099316352 2657.6176 + 293 -154.2064906347 0.112E-03 0.2840853557 0.0099388214 2667.0532 + 298 -154.2064917949 0.112E-03 0.2840756578 0.0099395455 2672.8950 + 307 -154.2064823515 0.110E-03 0.2840356632 0.0099374201 2680.1580 + 310 -154.2064800650 0.109E-03 0.2840189706 0.0099371647 2700.9140 + 325 -154.2064246351 0.108E-03 0.2837422475 0.0099257416 2703.5481 + 328 -154.2064372713 0.107E-03 0.2838082457 0.0099281552 2716.5559 + 331 -154.2064346597 0.107E-03 0.2837936265 0.0099276609 2723.9505 + 342 -154.2064437688 0.106E-03 0.2837933393 0.0099311103 2736.8900 + 350 -154.2064546276 0.105E-03 0.2838417049 0.0099334981 2744.5813 + 357 -154.2064184595 0.101E-03 0.2836508032 0.0099264711 2752.6012 + 358 -154.2064222385 0.101E-03 0.2836721206 0.0099272037 2767.8867 + 364 -154.2064259107 0.999E-04 0.2836865977 0.0099280086 2773.6660 + 384 -154.2064130640 0.966E-04 0.2836555771 0.0099242144 2775.9559 + 386 -154.2064041655 0.963E-04 0.2836037912 0.0099226023 2779.7082 + 393 -154.2064030231 0.952E-04 0.2836028461 0.0099222083 2801.4023 + 405 -154.2064074136 0.928E-04 0.2836365591 0.0099226856 2813.4775 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27540.096441 s ] [ CPU TIME: 1886200.079867 s ] <<<<< .. + +* Number of generators 13469855 + +.. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27540.125472 s ] [ CPU TIME: 1886200.108771 s ] <<<<< .. + +* Number of selectors 13469855 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13789620 +* Number of fragmented tasks 7930 +* Number of threads for PT2 72 +* Memory (Gb) 13.70072224680334 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0842383656 0.115E-02 0.2948788146 0.0108628864 798.1843 + 4 -154.0847914555 0.975E-03 0.2977613225 0.0109719652 909.2318 + 5 -154.0843778584 0.847E-03 0.2956261722 0.0108923119 1080.9374 + 6 -154.0838031756 0.943E-03 0.2927834831 0.0107778886 1140.6774 + 7 -154.0834605622 0.871E-03 0.2907398739 0.0107181140 1237.8385 + 8 -154.0836619242 0.779E-03 0.2916618235 0.0107661258 1354.0060 + 9 -154.0840144028 0.727E-03 0.2930026871 0.0108545058 1459.3263 + 10 -154.0840400431 0.649E-03 0.2924469575 0.0108822392 1496.3473 + 12 -154.0839418647 0.525E-03 0.2917932187 0.0108644314 1625.0726 + 14 -154.0839140128 0.451E-03 0.2916319720 0.0108590846 1648.8063 + 15 -154.0840218235 0.434E-03 0.2924092867 0.0108725441 1690.2854 + 18 -154.0838825329 0.467E-03 0.2912278802 0.0108622490 1786.8013 + 19 -154.0838772931 0.441E-03 0.2913065619 0.0108604717 1864.2621 + 20 -154.0838438515 0.413E-03 0.2911529181 0.0108531174 1974.8112 + 22 -154.0839453246 0.381E-03 0.2917352030 0.0108715660 1986.2013 + 23 -154.0839283170 0.349E-03 0.2915263908 0.0108721109 1989.9907 + 24 -154.0839326054 0.334E-03 0.2916048119 0.0108708752 2074.6950 + 25 -154.0839064810 0.321E-03 0.2914194384 0.0108662242 2116.1951 + 27 -154.0838018582 0.327E-03 0.2907860059 0.0108494089 2189.3203 + 28 -154.0837110609 0.328E-03 0.2903537368 0.0108302572 2261.2772 + 29 -154.0836987009 0.316E-03 0.2903701532 0.0108244505 2294.5299 + 30 -154.0838287556 0.333E-03 0.2910525328 0.0108503946 2418.0333 + 32 -154.0837166820 0.343E-03 0.2904587593 0.0108288945 2444.3745 + 33 -154.0837042857 0.333E-03 0.2904721479 0.0108239867 2482.3393 + 34 -154.0836917336 0.324E-03 0.2903054000 0.0108245472 2545.6403 + 35 -154.0836322490 0.321E-03 0.2900831907 0.0108107366 2563.3495 + 36 -154.0836174852 0.313E-03 0.2899735680 0.0108084397 2569.9292 + 37 -154.0837285612 0.325E-03 0.2906497063 0.0108271995 2573.7183 + 39 -154.0836958856 0.305E-03 0.2904812256 0.0108198691 2603.8371 + 40 -154.0836721696 0.298E-03 0.2902560563 0.0108180834 2626.6232 + 41 -154.0835637832 0.296E-03 0.2896643867 0.0107973199 2717.2828 + 42 -154.0835461219 0.289E-03 0.2895391666 0.0107945640 2775.1444 + 43 -154.0835523152 0.282E-03 0.2895476138 0.0107963408 2795.5414 + 45 -154.0835990116 0.276E-03 0.2897546875 0.0108085477 2827.8392 + 47 -154.0835827662 0.264E-03 0.2895951091 0.0108081045 2919.8714 + 50 -154.0836841762 0.252E-03 0.2902676234 0.0108240108 2980.9313 + 53 -154.0838137100 0.255E-03 0.2909788708 0.0108481549 2998.0631 + 55 -154.0838280264 0.250E-03 0.2911939280 0.0108460791 3010.2203 + 56 -154.0838213535 0.246E-03 0.2912139594 0.0108426595 3021.2242 + 58 -154.0837622199 0.241E-03 0.2909586552 0.0108285418 3067.3430 + 61 -154.0837387836 0.233E-03 0.2908912668 0.0108224721 3108.0323 + 62 -154.0837242667 0.229E-03 0.2907833380 0.0108207950 3125.3845 + 63 -154.0837216875 0.226E-03 0.2908069757 0.0108193403 3155.3236 + 65 -154.0837354846 0.219E-03 0.2908639665 0.0108227966 3165.2214 + 67 -154.0837408686 0.214E-03 0.2908560069 0.0108254017 3202.6866 + 69 -154.0837686615 0.210E-03 0.2910865065 0.0108284814 3247.7683 + 78 -154.0837461473 0.194E-03 0.2911674142 0.0108167071 3289.8927 + 79 -154.0837237221 0.192E-03 0.2910482540 0.0108124553 3295.2404 + 80 -154.0836944123 0.192E-03 0.2908847153 0.0108069362 3330.0643 + 85 -154.0836284912 0.187E-03 0.2905462488 0.0107931309 3365.2443 + 86 -154.0836148316 0.185E-03 0.2904790078 0.0107902969 3379.1386 + 87 -154.0836226387 0.183E-03 0.2904799093 0.0107929959 3396.1140 + 91 -154.0835862632 0.189E-03 0.2902830180 0.0107865337 3421.0179 + 92 -154.0835579514 0.187E-03 0.2901432357 0.0107807243 3427.4017 + 93 -154.0835770577 0.186E-03 0.2902552645 0.0107840685 3435.9725 + 96 -154.0835898962 0.185E-03 0.2903929013 0.0107840070 3468.5416 + 97 -154.0835837401 0.183E-03 0.2903737384 0.0107823123 3472.8981 + 98 -154.0836067209 0.184E-03 0.2904561318 0.0107878876 3478.5102 + 100 -154.0836057892 0.181E-03 0.2904580992 0.0107874950 3501.2844 + 101 -154.0836036757 0.179E-03 0.2904645297 0.0107865568 3521.5662 + 104 -154.0836095550 0.170E-03 0.2904810275 0.0107883791 3542.3212 + 105 -154.0836031591 0.168E-03 0.2904765899 0.0107861358 3557.3714 + 107 -154.0835785249 0.167E-03 0.2903899521 0.0107802653 3586.3434 + 111 -154.0836154544 0.166E-03 0.2906079836 0.0107860009 3587.9312 + 112 -154.0836214534 0.164E-03 0.2905784323 0.0107893423 3609.1338 + 113 -154.0835827403 0.163E-03 0.2903228918 0.0107836783 3627.4795 + 114 -154.0835904022 0.162E-03 0.2903723763 0.0107847980 3659.2239 + 120 -154.0835924023 0.157E-03 0.2905254768 0.0107812949 3703.1272 + 123 -154.0835578364 0.156E-03 0.2903033473 0.0107756166 3716.6232 + 124 -154.0835321193 0.155E-03 0.2901527478 0.0107712943 3732.0635 + 125 -154.0835164385 0.155E-03 0.2900908340 0.0107676492 3740.7252 + 126 -154.0835226469 0.154E-03 0.2901355351 0.0107683754 3779.7156 + 129 -154.0835312376 0.150E-03 0.2901224589 0.0107718794 3799.8983 + 131 -154.0835091183 0.149E-03 0.2900061674 0.0107676350 3811.8187 + 134 -154.0834998377 0.148E-03 0.2899674462 0.0107654599 3838.8169 + 137 -154.0834955315 0.148E-03 0.2899271139 0.0107649676 3870.1747 + 141 -154.0835230207 0.147E-03 0.2900331461 0.0107714054 3884.9978 + 143 -154.0835830314 0.144E-03 0.2903502673 0.0107834522 3894.1893 + 144 -154.0835723434 0.143E-03 0.2902943810 0.0107813212 3934.7232 + 148 -154.0835534666 0.142E-03 0.2901967536 0.0107775042 3941.1230 + 152 -154.0835505487 0.140E-03 0.2901534156 0.0107781895 3976.8905 + 153 -154.0835679264 0.140E-03 0.2902541119 0.0107811519 3992.2351 + 154 -154.0835708763 0.139E-03 0.2902594203 0.0107819832 4036.8714 + 157 -154.0835566408 0.138E-03 0.2901853794 0.0107792865 4038.0655 + 158 -154.0835637937 0.137E-03 0.2902287898 0.0107803917 4052.3680 + 159 -154.0835511263 0.137E-03 0.2901497402 0.0107783666 4073.0473 + 162 -154.0835192703 0.135E-03 0.2899823335 0.0107721024 4075.6500 + 163 -154.0835002292 0.135E-03 0.2898843014 0.0107683481 4082.9345 + 165 -154.0834896460 0.134E-03 0.2898077562 0.0107668407 4112.7415 + 169 -154.0834928865 0.134E-03 0.2898438050 0.0107669441 4119.9492 + 170 -154.0835082553 0.134E-03 0.2899163939 0.0107701538 4130.0038 + 171 -154.0835082443 0.133E-03 0.2899174430 0.0107700464 4181.9243 + 174 -154.0835054475 0.131E-03 0.2899148879 0.0107691623 4187.6712 + 175 -154.0835477028 0.131E-03 0.2901520586 0.0107767337 4196.9196 + 176 -154.0835379627 0.130E-03 0.2901064461 0.0107747151 4206.0999 + 177 -154.0835381166 0.129E-03 0.2901077584 0.0107747089 4207.1536 + 180 -154.0835360988 0.128E-03 0.2900867084 0.0107747837 4218.9979 + 181 -154.0835518927 0.128E-03 0.2901669403 0.0107780967 4243.8182 + 182 -154.0835579341 0.127E-03 0.2901990381 0.0107791812 4257.0758 + 185 -154.0835488939 0.127E-03 0.2901351858 0.0107778290 4261.6838 + 186 -154.0835439561 0.126E-03 0.2901299583 0.0107762466 4263.5082 + 188 -154.0835381562 0.124E-03 0.2900266149 0.0107774045 4292.8364 + 190 -154.0835278783 0.124E-03 0.2899799775 0.0107751293 4312.5353 + 191 -154.0835271242 0.123E-03 0.2899854783 0.0107747332 4319.0474 + 193 -154.0835269491 0.122E-03 0.2899745848 0.0107749519 4335.8474 + 197 -154.0835350704 0.121E-03 0.2900259080 0.0107760600 4351.7674 + 198 -154.0835409562 0.122E-03 0.2900415512 0.0107778853 4355.8674 + 203 -154.0835564708 0.119E-03 0.2901538370 0.0107798851 4381.1746 + 207 -154.0835875752 0.118E-03 0.2904042463 0.0107829773 4400.6135 + 214 -154.0836245781 0.119E-03 0.2906707398 0.0107880265 4418.6977 + 215 -154.0835845388 0.120E-03 0.2903695821 0.0107827039 4456.7823 + 218 -154.0835880060 0.119E-03 0.2903959247 0.0107831560 4470.6567 + 226 -154.0836130833 0.121E-03 0.2905158994 0.0107880766 4515.1578 + 231 -154.0836131125 0.119E-03 0.2904762063 0.0107890623 4531.0601 + 232 -154.0836061466 0.118E-03 0.2904409593 0.0107876039 4535.7018 + 234 -154.0836375703 0.120E-03 0.2906188614 0.0107934201 4536.7437 + 235 -154.0836190763 0.121E-03 0.2905217879 0.0107899625 4549.0079 + 241 -154.0836233395 0.118E-03 0.2905773815 0.0107896178 4590.8928 + 247 -154.0836181031 0.118E-03 0.2905543017 0.0107885489 4596.1167 + 250 -154.0836025762 0.117E-03 0.2904750467 0.0107853467 4615.5570 + 255 -154.0836138285 0.114E-03 0.2905237098 0.0107878698 4648.5037 + 258 -154.0836275214 0.114E-03 0.2905904151 0.0107906602 4658.9561 + 261 -154.0836180004 0.113E-03 0.2905393140 0.0107888738 4663.9197 + 263 -154.0836189466 0.112E-03 0.2905532717 0.0107887866 4684.6308 + 265 -154.0836204155 0.112E-03 0.2905827696 0.0107884910 4693.6730 + 267 -154.0836240082 0.111E-03 0.2906043087 0.0107889895 4701.7928 + 270 -154.0836236276 0.110E-03 0.2905899045 0.0107892203 4709.2266 + 271 -154.0836328328 0.110E-03 0.2906529127 0.0107906071 4733.9554 + 272 -154.0836242268 0.110E-03 0.2906063660 0.0107889546 4779.7839 + 284 -154.0836142178 0.106E-03 0.2906062578 0.0107850819 4799.1247 + 285 -154.0836221154 0.106E-03 0.2906532617 0.0107864302 4839.0695 + 302 -154.0835810823 0.104E-03 0.2903880266 0.0107799419 4842.2043 + 305 -154.0835717841 0.104E-03 0.2903385171 0.0107781137 4847.5582 + 306 -154.0835641780 0.103E-03 0.2902975627 0.0107766701 4848.6993 +========== ================= =========== =============== =============== ================= + n_d = 25858418 + Using pt2-matching weight in selection + # PT2 weight 0.7386532 1.353815 + # Total weight 0.7386532 2.583318 + +.. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32453.915962 s ] [ CPU TIME: 2226310.782797 s ] <<<<< .. + +* Number of generators 17584922 + +.. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32453.954619 s ] [ CPU TIME: 2226310.821316 s ] <<<<< .. + +* Number of selectors 17584922 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6812980 1.467786 + # Total weight 0.6812980 2.800796 +* Correlation ratio 0.9083822786102573 + +Summary at N_det = 18284663 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15463795 -154.02911242 +# Excit. (au) 0.00000000 0.12552553 +# Excit. (eV) 0.00000000 3.41572488 +# PT2 -0.05178646 0.00009230 -0.05445175 0.00010348 +# rPT2 -0.05127749 0.00009139 -0.05387120 0.00010238 +# +# E+PT2 -154.20642441 0.00009230 -154.08356418 0.00010348 +# E+rPT2 -154.20591544 0.00009139 -154.08298363 0.00010238 +# Excit. (au) 0.00000000 0.00013053 0.12286023 0.00013866 +# Excit. (eV) 0.00000000 0.00355181 3.34319843 0.00377315 +# ============ ============================= ============================= + + N_det = 18284663 + N_states = 2 + N_sop = 451763 + + * State 1 + < S^2 > = 1.555285659599703E-011 + E = -154.154637949089 + Variance = 0.283735198651671 + PT norm = 9.962800956785046E-002 + PT2 = -5.178645803546249E-002 + rPT2 = -5.127749097727607E-002 + E+PT2 = -154.206424407124 +/- 9.229620805703297E-005 + E+rPT2 = -154.205915440066 +/- 9.138910354982025E-005 + + * State 2 + < S^2 > = 1.392755131027903E-012 + E = -154.029112423044 + Variance = 0.290297562693939 + PT norm = 0.103810741951417 + PT2 = -5.445175498309825E-002 + rPT2 = -5.387120280023247E-002 + E+PT2 = -154.083564178028 +/- 1.034803808141698E-004 + E+rPT2 = -154.082983625845 +/- 1.023770966136129E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.125525526044157 3.41572487779640 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122860229096521 3.34319842538742 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122931814221204 3.34514635660876 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.110790013731 + Vee = 148.892023259947 + Vecp = 0.000000000000000E+000 + T = 154.225557024655 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.342075642486 + Vee = 148.379367866837 + Vecp = 0.000000000000000E+000 + T = 154.095023572564 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0547 -154.21754971 + -0.0590 -154.21460204 + -0.0666 -154.21405867 + -0.0736 -154.21357557 + -0.0795 -154.21497521 + -0.0948 -154.21518069 + -0.1320 -154.21332914 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0590 -154.08913284 0.12841687 3.49440229 + -0.0631 -154.08850053 0.12610150 3.43139802 + -0.0672 -154.08903249 0.12502618 3.40213692 + -0.0735 -154.08878149 0.12479409 3.39582138 + -0.0803 -154.08897056 0.12600466 3.42876273 + -0.0964 -154.08971544 0.12546525 3.41408460 + -0.1328 -154.08895262 0.12437652 3.38445885 + =========== =================== =================== =================== + +* Number of unique beta determinants 2127734 +* Number of unique alpha determinants 2127734 + +.. >>>>> [ RES MEM : 25.100548 GB ] [ VIRT MEM : 34.578396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39561.536728 s ] [ CPU TIME: 2720054.850276 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 44088315 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.75585193559527 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1546315542 0.000002 0.113E-02 -153.8386071179 0.120549 0.197E+00 + 2 -154.1596033407 0.000000 0.124E-03 -154.0094258387 0.008294 0.203E-01 + 3 -154.1597267201 0.000000 0.161E-04 -154.0338732584 0.001882 0.179E-02 + 4 -154.1597485862 0.000000 0.920E-06 -154.0369810468 0.000541 0.387E-03 + 5 -154.1597512091 0.000000 0.240E-06 -154.0376512447 0.000158 0.678E-04 + 6 -154.1597517291 0.000000 0.514E-07 -154.0378051233 0.000055 0.136E-04 + 7 -154.1597518756 0.000000 0.138E-07 -154.0378372933 0.000037 0.306E-05 + 8 -154.1597519108 0.000000 0.349E-08 -154.0378445944 0.000034 0.106E-05 + 9 -154.1597519179 0.000000 0.669E-09 -154.0378461086 0.000030 0.103E-05 + 10 -154.1597519195 0.000000 0.140E-09 -154.0378459799 0.000015 0.141E-05 + 11 -154.1597519198 0.000000 0.294E-10 -154.0378458726 0.000003 0.284E-06 + 12 -154.1597519199 0.000000 0.712E-11 -154.0378460852 0.000000 0.500E-07 + 13 -154.1597519199 0.000000 0.167E-11 -154.0378461649 0.000000 0.102E-07 + 14 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08 + 1 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08 + 2 -154.1597519199 0.000000 0.114E-12 -154.0378461905 0.000000 0.111E-08 + 3 -154.1597519199 0.000000 0.318E-13 -154.0378461929 0.000000 0.448E-09 + 4 -154.1597519199 0.000000 0.935E-14 -154.0378461940 0.000000 0.151E-09 + 5 -154.1597519199 0.000000 0.211E-14 -154.0378461943 0.000000 0.741E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 75.691940 GB ] [ VIRT MEM : 85.166302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173315.598156 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.777054 GB ] [ VIRT MEM : 34.249779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173320.586164 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1597519199008 +* S^2 of state 1 0.3883075654102652E-14 +* Energy of state 2 -154.0378461942614 +* S^2 of state 2 0.2927393189365485E-08 +* Saved determinants 44088315 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6812980 1.467786 + # Total weight 0.6812980 2.810517 + +.. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173985.585761 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 42559365 + +.. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173985.677856 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 42559365 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1597519199008 +* PT2 Energy denominator -154.0378461942614 + +.. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174027.194504 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193634 + +.. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174027.211698 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193634 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8415491 +* Number of fragmented tasks 5289 +* Number of threads for PT2 72 +* Memory (Gb) 18.87760747663677 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2067378548 0.208E-02 0.2603609705 0.0089006071 1114.1971 + 4 -154.2066783577 0.144E-02 0.2605249301 0.0088653752 1301.5234 + 5 -154.2062023267 0.120E-02 0.2583111327 0.0087675889 1480.7458 + 6 -154.2062587948 0.913E-03 0.2585658593 0.0087824938 1670.3259 + 7 -154.2061969632 0.743E-03 0.2585904724 0.0087561058 1778.6128 + 8 -154.2066442469 0.779E-03 0.2611743848 0.0088392442 1949.8317 + 9 -154.2061374684 0.858E-03 0.2579922767 0.0087595839 2101.8491 + 10 -154.2058787565 0.833E-03 0.2564640949 0.0087160091 2127.2322 + 11 -154.2060440811 0.744E-03 0.2575286509 0.0087401628 2144.5094 + 12 -154.2063452128 0.735E-03 0.2591754627 0.0087954851 2235.7079 + 13 -154.2065305774 0.644E-03 0.2600828129 0.0088354758 2255.2501 + 14 -154.2068127198 0.659E-03 0.2619670450 0.0088766715 2325.2443 + 15 -154.2067737591 0.614E-03 0.2614564518 0.0088790763 2391.8275 + 17 -154.2068879542 0.660E-03 0.2619754291 0.0089033440 2401.3851 + 18 -154.2067511603 0.637E-03 0.2613476824 0.0088752363 2457.3041 + 19 -154.2068004024 0.604E-03 0.2617287684 0.0088800362 2591.0148 + 20 -154.2067338743 0.556E-03 0.2610737214 0.0088767420 2669.4194 + 22 -154.2066732634 0.517E-03 0.2608894118 0.0088615914 2717.5624 + 24 -154.2067031060 0.483E-03 0.2612792953 0.0088600185 2740.9827 + 25 -154.2066622654 0.462E-03 0.2611286726 0.0088508729 2762.8427 + 26 -154.2067000479 0.445E-03 0.2612502730 0.0088618368 2786.0910 + 27 -154.2067873972 0.437E-03 0.2617454283 0.0088770082 2922.7370 + 28 -154.2068320657 0.413E-03 0.2620175314 0.0088841083 2985.2658 + 29 -154.2069109147 0.404E-03 0.2624380882 0.0088991134 3072.9755 + 30 -154.2069516308 0.385E-03 0.2626184777 0.0089072310 3128.8861 + 32 -154.2071162555 0.381E-03 0.2634444073 0.0089405793 3138.1212 + 33 -154.2070523308 0.378E-03 0.2630305433 0.0089302596 3187.8227 + 34 -154.2071267332 0.374E-03 0.2633876344 0.0089465071 3252.7006 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TIME: ************** s ] <<<<< .. + +* Number of selectors 34573425 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 34899448 +* Number of fragmented tasks 8156 +* Number of threads for PT2 72 +* Memory (Gb) 20.18168195243925 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0835940693 0.110E-02 0.2473595725 0.0089280171 1617.0406 + 4 -154.0836803579 0.769E-03 0.2485403103 0.0089249398 1875.7408 + 5 -154.0837609193 0.572E-03 0.2491140344 0.0089454697 2148.9150 + 6 -154.0835400309 0.516E-03 0.2482023560 0.0088904424 2357.9354 + 7 -154.0833496212 0.480E-03 0.2471843672 0.0088492776 2606.9911 + 8 -154.0833682216 0.372E-03 0.2474661240 0.0088520448 2755.8238 + 9 -154.0835419301 0.367E-03 0.2482078201 0.0088888023 2995.1647 + 11 -154.0841829621 0.606E-03 0.2519024026 0.0090017555 3150.4377 + 12 -154.0839407295 0.578E-03 0.2507571891 0.0089507574 3319.7460 + 14 -154.0837610227 0.547E-03 0.2498305726 0.0089155271 3468.0084 + 15 -154.0836910409 0.513E-03 0.2493572287 0.0089058543 3643.9973 + 18 -154.0840178939 0.447E-03 0.2514080648 0.0089574005 3745.8798 + 19 -154.0839560454 0.416E-03 0.2511019331 0.0089439989 3933.7148 + 20 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11256.1041 + 403 -154.0842420523 0.967E-04 0.2527636581 0.0090004579 11313.0657 + 405 -154.0842379809 0.963E-04 0.2527442381 0.0089996364 11330.2996 + 411 -154.0842402190 0.951E-04 0.2527445517 0.0090002723 11349.4774 + 413 -154.0842381006 0.949E-04 0.2527293917 0.0089999946 11358.0689 + 420 -154.0842345178 0.944E-04 0.2526966561 0.0089996909 11367.4872 + 421 -154.0842432577 0.946E-04 0.2527421781 0.0090013601 11414.1962 + 423 -154.0842590349 0.949E-04 0.2528340015 0.0090041634 11421.3549 + 427 -154.0842601931 0.944E-04 0.2528424971 0.0090043314 11422.3612 + 430 -154.0842665095 0.939E-04 0.2528722456 0.0090056364 11426.5796 + 432 -154.0842631952 0.935E-04 0.2528469816 0.0090051803 11460.6621 + 438 -154.0842581267 0.923E-04 0.2528224701 0.0090041700 11493.7789 + 439 -154.0842655750 0.924E-04 0.2528638065 0.0090055153 11588.4147 +========== ================= =========== =============== =============== ================= + n_d = 62350293 + Using pt2-matching weight in selection + # PT2 weight 0.6812980 1.467786 + # Total weight 0.6812980 2.810517 + +.. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191684.194306 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 42559365 + +.. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191684.285556 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 42559365 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8037435 1.244178 + # Total weight 0.8037435 2.382352 +* Correlation ratio 0.9166818509607552 + +Summary at N_det = 44088315 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15975192 -154.03784619 +# Excit. (au) 0.00000000 0.12190573 +# Excit. (eV) 0.00000000 3.31722505 +# PT2 -0.04708967 0.00008899 -0.04640434 0.00008989 +# rPT2 -0.04667491 0.00008820 -0.04599031 0.00008908 +# +# E+PT2 -154.20684159 0.00008899 -154.08425054 0.00008989 +# E+rPT2 -154.20642683 0.00008820 -154.08383650 0.00008908 +# Excit. (au) 0.00000000 0.00012585 0.12259105 0.00012648 +# Excit. (eV) 0.00000000 0.00342447 3.33587370 0.00344180 +# ============ ============================= ============================= + + N_det = 44088315 + N_states = 2 + N_sop = 1003090 + + * State 1 + < S^2 > = 3.883075654102652E-015 + E = -154.159751919901 + Variance = 0.262033275828782 + PT norm = 9.426550911214050E-002 + PT2 = -4.708966726985210E-002 + rPT2 = -4.667491462225122E-002 + E+PT2 = -154.206841587171 +/- 8.898708208588611E-005 + E+rPT2 = -154.206426834523 +/- 8.820330870125174E-005 + + * State 2 + < S^2 > = 2.927393189365485E-009 + E = -154.037846194261 + Variance = 0.252778915814923 + PT norm = 9.488201842277566E-002 + PT2 = -4.640434225001529E-002 + rPT2 = -4.599031000383073E-002 + E+PT2 = -154.084250536511 +/- 8.988580837188244E-005 + E+rPT2 = -154.083836504265 +/- 8.908382258055677E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.121905725639351 3.31722505321886 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.122591050659188 3.33587370416185 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.122590330257765 3.33585410103298 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.111443560648 + Vee = 148.877674279813 + Vecp = 0.000000000000000E+000 + T = 154.235445580894 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.349583908183 + Vee = 148.358912807501 + Vecp = 0.000000000000000E+000 + T = 154.114253126380 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0513 -154.21161291 + -0.0547 -154.21386356 + -0.0590 -154.21371711 + -0.0666 -154.21375094 + -0.0736 -154.21349432 + -0.0795 -154.21459835 + -0.0948 -154.21488762 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0539 -154.08881362 0.12279928 3.34154000 + -0.0590 -154.08891617 0.12494739 3.39999300 + -0.0631 -154.08871354 0.12500356 3.40152159 + -0.0672 -154.08892021 0.12483073 3.39681843 + -0.0735 -154.08880820 0.12468612 3.39288344 + -0.0803 -154.08892257 0.12567579 3.41981365 + -0.0964 -154.08949161 0.12539601 3.41220055 + =========== =================== =================== =================== + +* Number of unique beta determinants 3773245 +* Number of unique alpha determinants 3773245 + +.. >>>>> [ RES MEM : 56.183887 GB ] [ VIRT MEM : 68.466183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232890.357525 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 106438654 +* Number of threads for diagonalization 72 +* Memory(Gb) 112.6546191796660 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1597519199 0.000000 0.175E-02 -154.0378461943 0.000000 0.243E-02 + 2 -154.1676979217 0.000000 0.283E-03 -154.0486084015 0.000000 0.587E-03 + 3 -154.1679541053 0.000000 0.295E-04 -154.0490511901 0.000000 0.532E-04 + 4 -154.1680003173 0.000000 0.224E-05 -154.0491400470 0.000000 0.398E-05 + 5 -154.1680063953 0.000000 0.721E-06 -154.0491512614 0.000000 0.102E-05 + 6 -154.1680078425 0.000000 0.142E-06 -154.0491535795 0.000000 0.179E-06 + 7 -154.1680083079 0.000000 0.464E-07 -154.0491540996 0.000000 0.468E-07 + 8 -154.1680084170 0.000000 0.105E-07 -154.0491542193 0.000000 0.116E-07 + 9 -154.1680084395 0.000000 0.201E-08 -154.0491542498 0.000000 0.335E-08 + 1 -154.1680084395 0.000000 0.201E-08 -154.0491542497 0.000000 0.335E-08 + 2 -154.1680084436 0.000000 0.766E-09 -154.0491542560 0.000000 0.162E-08 + 3 -154.1680084454 0.000000 0.240E-09 -154.0491542591 0.000000 0.656E-09 + 4 -154.1680084460 0.000000 0.510E-10 -154.0491542602 0.000000 0.217E-09 + 5 -154.1680084461 0.000000 0.133E-10 -154.0491542605 0.000000 0.951E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 138.669418 GB ] [ VIRT MEM : 150.941784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801722.150802 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 55.401340 GB ] [ VIRT MEM : 67.672722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 801733.736710 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1680084460804 +* S^2 of state 1 0.1421596914572373E-10 +* Energy of state 2 -154.0491542605091 +* S^2 of state 2 0.1008345406718785E-08 +* Saved determinants 106438654 + Using pt2-matching weight in selection + # PT2 weight 0.8037435 1.244178 + # Total weight 0.8037435 2.391634 + +.. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803342.057418 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 103160988 + +.. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803342.277012 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 103160988 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1680084460804 +* PT2 Energy denominator -154.0491542605091 + +.. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803428.421489 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20478361 + +.. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 803428.464298 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20478361 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 20704103 +* Number of fragmented tasks 5444 +* Number of threads for PT2 72 +* Memory (Gb) 10.19398055400699 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2071246825 0.129E-02 0.2234667272 0.0071940124 2249.9099 + 4 -154.2077768690 0.112E-02 0.2274453082 0.0072961975 2669.6008 + 5 -154.2080798242 0.906E-03 0.2285350431 0.0073793977 3072.1465 + 6 -154.2077265217 0.827E-03 0.2254301974 0.0073463878 3477.0306 + 7 -154.2080118124 0.792E-03 0.2275371602 0.0073807877 3668.6641 + 8 -154.2078579092 0.692E-03 0.2268091010 0.0073492314 4042.1328 + 9 -154.2077618283 0.626E-03 0.2267234039 0.0073229985 4386.4930 + 10 -154.2080259066 0.648E-03 0.2283281852 0.0073717283 4438.6147 + 11 -154.2081572778 0.592E-03 0.2294152023 0.0073855600 4484.9582 + 12 -154.2080203941 0.557E-03 0.2284632786 0.0073648432 4640.6230 + 13 -154.2080514464 0.556E-03 0.2285506726 0.0073724840 4706.7010 + 14 -154.2080257417 0.510E-03 0.2279208512 0.0073825264 4941.6666 + 15 -154.2079489848 0.472E-03 0.2275600264 0.0073652403 5065.9293 + 16 -154.2078580802 0.451E-03 0.2272346733 0.0073450716 5078.4527 + 17 -154.2076354678 0.451E-03 0.2258437741 0.0073079632 5134.4745 + 18 -154.2076458640 0.425E-03 0.2257832813 0.0073130186 5234.8195 + 19 -154.2077487504 0.412E-03 0.2263394051 0.0073322554 5451.0832 + 20 -154.2078171731 0.397E-03 0.2266271812 0.0073480497 5675.3389 + 21 -154.2076839061 0.401E-03 0.2258031954 0.0073257703 5704.1256 + 22 -154.2075552016 0.410E-03 0.2250462053 0.0073025897 5778.2236 + 23 -154.2075223048 0.393E-03 0.2248626998 0.0072962616 5823.0745 + 24 -154.2073980614 0.396E-03 0.2241981582 0.0072722815 5891.9364 + 25 -154.2074694698 0.386E-03 0.2246448586 0.0072839275 5931.8023 + 26 -154.2075080446 0.373E-03 0.2249224512 0.0072897827 5967.2531 + 27 -154.2074980602 0.359E-03 0.2248065492 0.0072890401 6170.2363 + 28 -154.2076266487 0.369E-03 0.2255786561 0.0073106830 6335.2360 + 29 -154.2074101296 0.393E-03 0.2243432242 0.0072711144 6444.1887 + 30 -154.2074087833 0.382E-03 0.2244186161 0.0072677718 6593.6982 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7499.2488 + 46 -154.2073294557 0.288E-03 0.2239790182 0.0072501730 7505.5813 + 47 -154.2073710606 0.283E-03 0.2242828886 0.0072554689 7574.8210 + 48 -154.2073989947 0.277E-03 0.2244140776 0.0072612879 7595.2385 + 49 -154.2074740792 0.281E-03 0.2248711585 0.0072746648 7628.7736 + 50 -154.2075247414 0.280E-03 0.2251083041 0.0072852131 7672.5565 + 51 -154.2076138070 0.280E-03 0.2257033098 0.0072986016 7706.7650 + 52 -154.2075443120 0.284E-03 0.2253152198 0.0072855432 7736.8266 + 53 -154.2075041455 0.281E-03 0.2251057592 0.0072776311 7751.5572 + 54 -154.2074574039 0.278E-03 0.2248532969 0.0072685239 7799.1556 + 55 -154.2074832740 0.274E-03 0.2250338122 0.0072723174 7830.0247 + 56 -154.2074420954 0.272E-03 0.2248096738 0.0072645693 7836.6670 + 58 -154.2073811648 0.268E-03 0.2245233728 0.0072514208 7885.3855 + 59 -154.2073419491 0.267E-03 0.2242814839 0.0072448739 7890.2353 + 60 -154.2073527756 0.264E-03 0.2243121272 0.0072476173 7909.3491 + 61 -154.2074051494 0.265E-03 0.2246118906 0.0072573120 7935.4083 + 62 -154.2073814810 0.262E-03 0.2245384662 0.0072515477 7958.3161 + 63 -154.2073957840 0.255E-03 0.2245892532 0.0072557705 8007.8690 + 65 -154.2074263576 0.250E-03 0.2247254116 0.0072623492 8022.7580 + 67 -154.2074248517 0.245E-03 0.2245829288 0.0072656993 8042.8884 + 68 -154.2074221115 0.241E-03 0.2245846212 0.0072652540 8064.7975 + 69 -154.2074916079 0.247E-03 0.2250196097 0.0072765020 8098.6815 + 71 -154.2074889516 0.241E-03 0.2249621570 0.0072773440 8147.5951 + 72 -154.2074476465 0.241E-03 0.2247386123 0.0072692124 8150.7653 + 73 -154.2074588778 0.244E-03 0.2247896364 0.0072716015 8166.4211 + 74 -154.2075022574 0.244E-03 0.2250368582 0.0072795714 8213.0248 + 75 -154.2075117974 0.241E-03 0.2250878764 0.0072813787 8228.1936 + 76 -154.2074809620 0.240E-03 0.2249017978 0.0072758668 8243.4394 + 77 -154.2074567300 0.238E-03 0.2247832199 0.0072709587 8292.0142 + 78 -154.2074793781 0.234E-03 0.2248676056 0.0072762996 8325.3888 + 79 -154.2074433435 0.234E-03 0.2246603101 0.0072697112 8328.7436 + 80 -154.2074252475 0.232E-03 0.2245338698 0.0072670990 8380.9681 + 81 -154.2074249213 0.229E-03 0.2245296396 0.0072671076 8402.8955 + 82 -154.2074486115 0.227E-03 0.2246989153 0.0072705172 8416.7520 + 83 -154.2074902196 0.228E-03 0.2249591394 0.0072774130 8419.3412 + 84 -154.2074793249 0.226E-03 0.2249056270 0.0072753363 8459.6879 + 85 -154.2074996169 0.226E-03 0.2250526066 0.0072778092 8478.3959 + 86 -154.2075244883 0.225E-03 0.2252247384 0.0072814822 8512.3447 + 87 -154.2075377108 0.223E-03 0.2252893783 0.0072841112 8551.7655 + 88 -154.2075464071 0.221E-03 0.2253115003 0.0072864418 8555.6431 + 89 -154.2075575545 0.218E-03 0.2253610498 0.0072888817 8576.5569 + 90 -154.2075911613 0.218E-03 0.2255667215 0.0072948108 8587.0740 + 91 -154.2076044081 0.216E-03 0.2256453197 0.0072971188 8626.2172 + 92 -154.2075684874 0.217E-03 0.2254250530 0.0072909339 8656.1533 + 93 -154.2075427165 0.216E-03 0.2252931690 0.0072858042 8680.1367 + 94 -154.2075798960 0.217E-03 0.2255610150 0.0072913586 8681.3546 + 95 -154.2075495532 0.217E-03 0.2253925146 0.0072857658 8691.0004 + 96 -154.2074837512 0.211E-03 0.2250912695 0.0072709798 8715.9993 + 97 -154.2076038308 0.241E-03 0.2257961865 0.0072919834 8748.0320 + 98 -154.2076174997 0.239E-03 0.2259107744 0.0072932151 8756.3705 + 100 -154.2075740406 0.237E-03 0.2256241980 0.0072863443 8773.0275 + 101 -154.2075656246 0.235E-03 0.2255987235 0.0072840422 8782.0203 + 103 -154.2075725158 0.231E-03 0.2257462418 0.0072824352 8822.4652 + 104 -154.2075453407 0.231E-03 0.2255934218 0.0072774116 8873.1852 + 105 -154.2075910148 0.233E-03 0.2258544250 0.0072856790 8907.2720 + 107 -154.2076140418 0.230E-03 0.2259821590 0.0072898710 8917.2021 + 108 -154.2076011926 0.228E-03 0.2259022006 0.0072876818 8920.2305 + 109 -154.2075934436 0.226E-03 0.2258357517 0.0072867517 8939.4303 + 110 -154.2075692844 0.222E-03 0.2256760781 0.0072833183 8950.3170 + 111 -154.2075946285 0.221E-03 0.2257941710 0.0072885490 8976.8202 + 112 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Number of threads for PT2 72 +* Memory (Gb) 13.28731593906879 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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-154.0854667195 0.124E-03 0.2051495889 0.0068067877 22582.3314 diff --git a/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.scf.out new file mode 100644 index 0000000..a0c7134 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.scf.out @@ -0,0 +1,330 @@ +Date: 23/01/2021 11:29:00 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.60:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001595 s ] [ CPU TIME: 0.059700 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009917 s ] [ CPU TIME: 0.060607 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012294 s ] [ CPU TIME: 0.061314 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016399 s ] [ CPU TIME: 0.062417 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016847 s ] [ CPU TIME: 0.062738 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051972 s ] [ CPU TIME: 0.191767 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056353 s ] [ CPU TIME: 0.427722 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069017 s ] [ CPU TIME: 1.221888 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085637 s ] [ CPU TIME: 2.291524 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090055 s ] [ CPU TIME: 2.575439 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093432 s ] [ CPU TIME: 2.800352 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095830 s ] [ CPU TIME: 2.961345 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098055 s ] [ CPU TIME: 3.112932 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100207 s ] [ CPU TIME: 3.259093 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102845 s ] [ CPU TIME: 3.439592 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107256 s ] [ CPU TIME: 3.742561 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108548 s ] [ CPU TIME: 3.831979 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161427 s ] [ CPU TIME: 7.480639 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162063 s ] [ CPU TIME: 7.524919 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162714 s ] [ CPU TIME: 7.569416 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177465 s ] [ CPU TIME: 8.583854 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178855 s ] [ CPU TIME: 8.679231 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179671 s ] [ CPU TIME: 8.735390 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 96.0581440000000 s + wall time : 1.64587402343750 s ( x 58.3629990097159 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.092548 GB ] [ VIRT MEM : 5.278072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.842597 s ] [ CPU TIME: 105.969930 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.846061 s ] [ CPU TIME: 106.213632 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.846469 s ] [ CPU TIME: 106.242948 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.029194 s ] [ CPU TIME: 118.765549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.029470 s ] [ CPU TIME: 118.786493 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105576 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.045178 s ] [ CPU TIME: 119.912568 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.047120 s ] [ CPU TIME: 120.050483 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.048272 s ] [ CPU TIME: 120.134641 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.048928 s ] [ CPU TIME: 120.182529 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.049571 s ] [ CPU TIME: 120.228115 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.049894 s ] [ CPU TIME: 120.251606 s ] <<<<< .. + + Energy of the guess = -150.055869054000 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1 + 2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2 + 3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3 + 4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4 + 5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5 + 6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0 + 7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1 + 8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0 + 9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1 + 10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0 + 11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1 + 12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0 + 13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1 + 14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107418 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.052736 s ] [ CPU TIME: 252.658703 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2483677165 + 2 -11.2479170793 + 3 -11.2468017661 + 4 -11.2463486262 + 5 -1.1627511292 + 6 -0.9152664843 + 7 -0.8306437457 + 8 -0.7059744415 + 9 -0.7000124505 + 10 -0.5576512415 + 11 -0.5400608375 + 12 -0.4740103539 + 13 -0.4624020459 + 14 -0.2749995460 + 15 0.0643821995 + 16 0.0827756791 + 17 0.0850529145 + 18 0.0874757801 + 19 0.1019597655 + 20 0.1331429877 + 21 0.1402249997 + 22 0.1638476149 + 23 0.1644249616 + 24 0.1666738166 + 25 0.1720304901 + 26 0.1775587190 + 27 0.1977898143 + 28 0.2192150864 + 29 0.2517733191 + 30 0.2525201305 + 31 0.2904586095 + 32 0.3093548128 + 33 0.3307263801 + 34 0.3494967352 + 35 0.3931865099 + 36 0.4198062719 + 37 0.4296464579 + 38 0.4965783748 + 39 0.5231077287 + 40 0.7714473636 + 41 0.8017429743 + 42 0.8963371916 + 43 0.9043140893 + 44 0.9164275830 + 45 0.9236941198 + 46 0.9629728021 + 47 1.0009063971 + 48 1.0200746714 + 49 1.0568519995 + 50 1.0972768433 + 51 1.1040512351 + 52 1.1647064948 + 53 1.1848213654 + 54 1.2260152390 + 55 1.2510067006 + 56 1.3017527841 + 57 1.4389855177 + 58 1.4996078943 + 59 1.5393847237 + 60 1.5540236587 + 61 1.6452620131 + 62 1.7984020391 + 63 1.8636766486 + 64 1.8869755146 + 65 1.9087871138 + 66 2.0448568801 + 67 2.2135746769 + 68 2.3371046495 + 69 2.3380746979 + 70 2.4020198105 + 71 2.5864681995 + 72 2.6393666640 + 73 2.7240007371 + 74 2.7786932038 + 75 2.8228288406 + 76 2.9004741015 + 77 2.9861870497 + 78 3.0900971850 + 79 3.3073572670 + 80 3.4000349414 +======== ================ + + +.. >>>>> [ RES MEM : 0.107788 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.056260 s ] [ CPU TIME: 252.892474 s ] <<<<< .. + +* SCF energy -153.6462257839664 + +.. >>>>> [ RES MEM : 0.107845 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.154052 s ] [ CPU TIME: 259.383482 s ] <<<<< .. + +Wall time: 0:00:06 + diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.cis.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.cis.out new file mode 100644 index 0000000..c0fa95a --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.cis.out @@ -0,0 +1,355 @@ +Date: 22/01/2021 14:25:33 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.91:41279 +[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored + +[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. +[0] MPI startup(): Similar variables: + I_MPI_EXTRA_FILESYSTEM + I_MPI_EXTRA_FILESYSTEM_FORCE +[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031774 s ] [ CPU TIME: 0.077132 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032562 GB ] [ VIRT MEM : 1.941227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042868 s ] [ CPU TIME: 0.077684 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076575 s ] [ CPU TIME: 1.279084 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084428 s ] [ CPU TIME: 1.671010 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084969 s ] [ CPU TIME: 1.698798 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035942 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089547 s ] [ CPU TIME: 1.927605 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115919 s ] [ CPU TIME: 3.121151 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036526 GB ] [ VIRT MEM : 6.662193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116529 s ] [ CPU TIME: 3.157099 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125591 s ] [ CPU TIME: 3.653755 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127517 s ] [ CPU TIME: 3.767226 s ] <<<<< .. + + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039604 GB ] [ VIRT MEM : 6.665180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145882 s ] [ CPU TIME: 4.841852 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039791 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160591 s ] [ CPU TIME: 5.675116 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039833 GB ] [ VIRT MEM : 6.665195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174549 s ] [ CPU TIME: 6.493898 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039837 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178248 s ] [ CPU TIME: 6.696369 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.039867 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182269 s ] [ CPU TIME: 6.918021 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193048 s ] [ CPU TIME: 7.545480 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.040001 GB ] [ VIRT MEM : 6.665218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193711 s ] [ CPU TIME: 7.584554 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.041466 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.379367 s ] [ CPU TIME: 17.312833 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.041618 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.382702 s ] [ CPU TIME: 17.517575 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.041630 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.385625 s ] [ CPU TIME: 17.696677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.041634 GB ] [ VIRT MEM : 6.809948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388107 s ] [ CPU TIME: 17.848495 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 96.2247440000000 s + wall time : 1.68256902694702 s ( x 57.1891806273157 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091736 GB ] [ VIRT MEM : 6.908676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.877890 s ] [ CPU TIME: 103.868641 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 17.85714 % in 3.72288298606873 s 99.4299049377441 MB + Molecular integrals provided: + Size of MO map 99.4398422241211 MB + Number of MO integrals: 5250420 + cpu time : 295.557074000000 s + wall time : 4.55846381187439 s ( x 64.8369903102226 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.722208 s ] [ CPU TIME: 419.764462 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067974 GB ] [ VIRT MEM : 9.655491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.753619 s ] [ CPU TIME: 420.657911 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.771650 s ] [ CPU TIME: 421.808044 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.772793 s ] [ CPU TIME: 421.887606 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.071945 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.776114 s ] [ CPU TIME: 422.118118 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.781674 s ] [ CPU TIME: 422.501260 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.785162 s ] [ CPU TIME: 422.744480 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.072124 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.786587 s ] [ CPU TIME: 422.843126 s ] <<<<< .. + + + !!!!!!!! WARNING !!!!!!!!! + Within the 1 determinants selected + and the 4 states requested + We did not find any state with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.787730 s ] [ CPU TIME: 422.914879 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.788001 s ] [ CPU TIME: 422.934271 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 + +.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.788278 s ] [ CPU TIME: 422.953674 s ] <<<<< .. + +* Energy of state 1 -153.6427352065515 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.072575 GB ] [ VIRT MEM : 9.725670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.789440 s ] [ CPU TIME: 423.033479 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.108173 GB ] [ VIRT MEM : 9.763859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.828604 s ] [ CPU TIME: 425.735170 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.108421 GB ] [ VIRT MEM : 9.768345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.829696 s ] [ CPU TIME: 425.813013 s ] <<<<< .. + +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.853433 s ] [ CPU TIME: 427.499299 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115768 GB ] [ VIRT MEM : 9.775818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.854281 s ] [ CPU TIME: 427.560732 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116920 GB ] [ VIRT MEM : 9.775864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.855223 s ] [ CPU TIME: 427.619777 s ] <<<<< .. + +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.778862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.861598 s ] [ CPU TIME: 428.043029 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 661 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.871760 s ] [ CPU TIME: 428.762272 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.117615 GB ] [ VIRT MEM : 9.781860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.872044 s ] [ CPU TIME: 428.783279 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6427381750 0.000002 0.347E-02 -153.5622108453 0.999964 0.212E+02 + 2 -153.6461904755 0.000001 0.288E-03 -153.6124669296 1.997406 0.364E-01 + 3 -153.6464852816 0.000001 0.543E-04 -153.6308840394 1.999810 0.117E-02 + 4 -153.6465750410 0.000000 0.886E-05 -153.6322801698 1.999972 0.104E-03 + 5 -153.6465868463 0.000000 0.125E-05 -153.6324419035 1.999993 0.158E-04 + 6 -153.6465885865 0.000000 0.249E-06 -153.6324604345 1.999999 0.266E-05 + 7 -153.6465889252 0.000000 0.320E-07 -153.6324641096 2.000000 0.937E-06 + 8 -153.6465889665 0.000000 0.471E-08 -153.6324656375 2.000000 0.212E-06 + 9 -153.6465889728 0.000000 0.942E-09 -153.6324659367 2.000000 0.522E-07 + 10 -153.6465889741 0.000000 0.196E-09 -153.6324660165 2.000000 0.160E-07 + 11 -153.6465889744 0.000000 0.551E-10 -153.6324660410 2.000000 0.484E-08 + 12 -153.6465889745 0.000000 0.106E-10 -153.6324660467 2.000000 0.594E-09 + 13 -153.6465889745 0.000000 0.239E-11 -153.6324660476 2.000000 0.104E-09 + 14 -153.6465889745 0.000000 0.746E-12 -153.6324660478 2.000000 0.293E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.459375 s ] [ CPU TIME: 470.479965 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.124821 GB ] [ VIRT MEM : 9.840004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.459697 s ] [ CPU TIME: 470.504646 s ] <<<<< .. + +* Energy of state 1 -153.6465889744689 +* S^2 of state 1 0.6977626726161369E-11 +* Energy of state 2 -153.6324660477605 +* S^2 of state 2 1.999999983669542 + N_det = 1321 + ****************************** + Energies of the states: + 1 -153.646588974469 + 2 -153.632466047761 + ****************************** + Excitation energies + 2 1.412292670835313E-002 +* Saved determinants 1321 +Wall time: 0:00:10 + diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fc.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fci.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fci.out new file mode 100644 index 0000000..9a05a9b --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fci.out @@ -0,0 +1,3464 @@ +Date: 22/01/2021 09:07:26 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.91:41279 +[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored + +[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. +[0] MPI startup(): Similar variables: + I_MPI_EXTRA_FILESYSTEM + I_MPI_EXTRA_FILESYSTEM_FORCE +[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034359 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001882 s ] [ CPU TIME: 0.260345 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004182 s ] [ CPU TIME: 0.403768 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007470 s ] [ CPU TIME: 0.614196 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.008804 s ] [ CPU TIME: 0.700016 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034817 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.025324 s ] [ CPU TIME: 1.731195 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034855 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028135 s ] [ CPU TIME: 1.910163 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034882 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031560 s ] [ CPU TIME: 2.119981 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034904 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034578 s ] [ CPU TIME: 2.302975 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035046 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038063 s ] [ CPU TIME: 2.528270 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035046 GB ] [ VIRT MEM : 6.661201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038928 s ] [ CPU TIME: 2.585768 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036514 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101657 s ] [ CPU TIME: 5.369530 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036671 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104538 s ] [ CPU TIME: 5.558268 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107568 s ] [ CPU TIME: 5.758670 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110164 s ] [ CPU TIME: 5.931520 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 98.2308730000000 s + wall time : 1.66421890258789 s ( x 59.0252116757292 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.089092 GB ] [ VIRT MEM : 6.901718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.728197 s ] [ CPU TIME: 101.116474 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 8.333333 % in 3.08998584747314 s 53.0745048522949 MB + Molecular integrals provided: + Size of MO map 53.0247993469238 MB + Number of MO integrals: 2804843 + cpu time : 237.944464000000 s + wall time : 3.49958801269531 s ( x 67.9921359705253 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.538036 GB ] [ VIRT MEM : 7.383095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.204871 s ] [ CPU TIME: 338.907132 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.538036 GB ] [ VIRT MEM : 7.383095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.206121 s ] [ CPU TIME: 338.994919 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539589 GB ] [ VIRT MEM : 7.384594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.224434 s ] [ CPU TIME: 340.137874 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539589 GB ] [ VIRT MEM : 7.384594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.225017 s ] [ CPU TIME: 340.179734 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542614 GB ] [ VIRT MEM : 7.387581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.261321 s ] [ CPU TIME: 342.431111 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.387764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.282240 s ] [ CPU TIME: 343.867260 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.387764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.282903 s ] [ CPU TIME: 343.914017 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.390751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.284356 s ] [ CPU TIME: 344.008306 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.287491 s ] [ CPU TIME: 344.215452 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.288119 s ] [ CPU TIME: 344.259806 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.289445 s ] [ CPU TIME: 344.353187 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.290098 s ] [ CPU TIME: 344.399483 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.562164 GB ] [ VIRT MEM : 7.424717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.308546 s ] [ CPU TIME: 345.670285 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.562164 GB ] [ VIRT MEM : 7.424717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.309931 s ] [ CPU TIME: 345.766888 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.488650 s ] [ CPU TIME: 346.693554 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.489325 s ] [ CPU TIME: 346.740884 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.492170 s ] [ CPU TIME: 346.939343 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.493889 s ] [ CPU TIME: 347.058992 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.940275 s ] [ CPU TIME: 378.590876 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.940921 s ] [ CPU TIME: 378.636955 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.941859 s ] [ CPU TIME: 378.702952 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.942905 s ] [ CPU TIME: 378.776297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.943174 s ] [ CPU TIME: 378.795908 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.943801 s ] [ CPU TIME: 378.839502 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967121 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.952754 s ] [ CPU TIME: 379.470775 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967121 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.953368 s ] [ CPU TIME: 379.514973 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.955042 s ] [ CPU TIME: 379.623730 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.955908 s ] [ CPU TIME: 379.683693 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.966230 s ] [ CPU TIME: 380.394382 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.967000 s ] [ CPU TIME: 380.448009 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.967921 s ] [ CPU TIME: 380.511932 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.968523 s ] [ CPU TIME: 380.554137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.968819 s ] [ CPU TIME: 380.574429 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6462257840 0.000000 0.163E-23 -153.6310561139 2.000000 0.126E-10 + 2 -153.6462257840 0.000000 0.595E-24 -153.6310561139 2.000000 0.616E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.970222 GB ] [ VIRT MEM : 9.620567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.008817 s ] [ CPU TIME: 383.387957 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.970222 GB ] [ VIRT MEM : 9.620567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.009994 s ] [ CPU TIME: 383.470315 s ] <<<<< .. + +* Energy of state 1 -153.6462257839751 +* S^2 of state 1 0.3720286153568643E-24 +* Energy of state 2 -153.6310561139364 +* S^2 of state 2 2.000000018593644 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.084712 s ] [ CPU TIME: 387.803267 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.524518 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.085583 s ] [ CPU TIME: 387.866149 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.087281 s ] [ CPU TIME: 387.986201 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.087974 s ] [ CPU TIME: 388.034964 s ] <<<<< .. + +* Number of generators 216 + +.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.088247 s ] [ CPU TIME: 388.054696 s ] <<<<< .. + +* Number of selectors 216 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6462257839751 +* PT2 Energy denominator -153.6310561139364 + +.. >>>>> [ RES MEM : 0.975212 GB ] [ VIRT MEM : 9.628365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.097363 s ] [ CPU TIME: 388.697391 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.975212 GB ] [ VIRT MEM : 9.628365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.097638 s ] [ CPU TIME: 388.717394 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2135611798614263E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.977558 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.131840 s ] [ CPU TIME: 390.637629 s ] <<<<< .. + +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.977890 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.323345 s ] [ CPU TIME: 402.594945 s ] <<<<< .. + +* Number of generators 216 + +.. >>>>> [ RES MEM : 0.977890 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.323625 s ] [ CPU TIME: 402.615237 s ] <<<<< .. + +* Number of selectors 216 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 216 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136674642562866E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 215 -154.1722897801 0.00 1.5129757672 0.2374185470 0.6223 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.524518 + +.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.968227 s ] [ CPU TIME: 446.201665 s ] <<<<< .. + +* Number of generators 216 + +.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.968514 s ] [ CPU TIME: 446.222942 s ] <<<<< .. + +* Number of selectors 216 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.154240 0.8663713 + # Total weight 1.154240 2.187170 +* Correlation ratio 0.1941447810245413E-10 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64622578 -153.63105611 +# Excit. (au) 0.00000000 0.01516967 +# Excit. (eV) 0.00000000 0.41278791 +# PT2 -0.62880538 ************** -0.54123367 0.00000000 +# rPT2 -0.46992604 ************** -0.43738933 0.00000000 +# +# E+PT2 -154.27503116 ************** -154.17228978 0.00000000 +# E+rPT2 -154.11615182 ************** -154.06844544 0.00000000 +# Excit. (au) 0.00000000 ************** 0.10274138 ************** +# Excit. (eV) 0.00000000 ************** 2.79573648 ************** +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 3.720286153568643E-025 + E = -153.646225783975 + Variance = 1.57968143167477 + PT norm = 0.581458819899335 + PT2 = -0.628805377430527 + rPT2 = -0.469926035551236 + E+PT2 = -154.275031161406 +/- 3.402823466385289E+038 + E+rPT2 = -154.116151819526 +/- 2.543037001008833E+038 + + * State 2 + < S^2 > = 2.00000001859364 + E = -153.631056113936 + Variance = 1.51297576722797 + PT norm = 0.487256141105327 + PT2 = -0.541233666138403 + rPT2 = -0.437389327508427 + E+PT2 = -154.172289780075 +/- 0.000000000000000E+000 + E+rPT2 = -154.068445441445 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.516967003868785E-002 0.412787908340501 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.102741381330812 2.79573647886859 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.770637808150013E-002 1.29815717629590 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.971837 s ] [ CPU TIME: 446.453985 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.267001261237 + Vee = 149.258386778111 + Vecp = 0.000000000000000E+000 + T = 153.523816919111 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.042334931992 + Vee = 148.982300441897 + Vecp = 0.000000000000000E+000 + T = 153.590406596118 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.991882 s ] [ CPU TIME: 447.833238 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.994960 s ] [ CPU TIME: 448.038150 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.997912 s ] [ CPU TIME: 448.239157 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.014213 s ] [ CPU TIME: 449.350103 s ] <<<<< .. + +* Number of unique alpha determinants 1024 +* Number of unique beta determinants 1024 + +.. >>>>> [ RES MEM : 1.010777 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.044465 s ] [ CPU TIME: 451.486659 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3195 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7386852055788040E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6463017865 0.000093 0.133E+00 -153.6311322031 1.999959 0.587E-01 + 2 -153.7643793654 0.000249 0.498E-02 -153.7068720214 1.999987 0.146E-01 + 3 -153.7694278445 0.000044 0.406E-03 -153.7117245378 1.999999 0.273E-03 + 4 -153.7698201485 0.000009 0.372E-04 -153.7119942115 2.000000 0.118E-04 + 5 -153.7698562147 0.000002 0.566E-05 -153.7120038561 2.000000 0.629E-06 + 6 -153.7698621052 0.000000 0.836E-06 -153.7120044609 2.000000 0.324E-07 + 7 -153.7698628508 0.000000 0.348E-07 -153.7120044963 2.000000 0.113E-08 + 8 -153.7698628889 0.000000 0.128E-08 -153.7120044975 2.000000 0.519E-10 + 9 -153.7698628902 0.000000 0.843E-10 -153.7120044976 2.000000 0.428E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.019325 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.312637 s ] [ CPU TIME: 470.403788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.019325 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.312992 s ] [ CPU TIME: 470.429090 s ] <<<<< .. + +* Energy of state 1 -153.7698628902463 +* S^2 of state 1 0.2660800621208138E-09 +* Energy of state 2 -153.7120044976032 +* S^2 of state 2 1.999999966453271 +* Saved determinants 3195 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.154240 0.8663713 + # Total weight 1.154240 1.909945 + +.. >>>>> [ RES MEM : 1.019852 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.451959 s ] [ CPU TIME: 477.853373 s ] <<<<< .. + +* Number of generators 2273 + +.. >>>>> [ RES MEM : 1.019852 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.452288 s ] [ CPU TIME: 477.877612 s ] <<<<< .. + +* Number of selectors 2273 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7698628902463 +* PT2 Energy denominator -153.7120044976032 + +.. >>>>> [ RES MEM : 1.020821 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.465178 s ] [ CPU TIME: 478.785963 s ] <<<<< .. + +* Number of generators 801 + +.. >>>>> [ RES MEM : 1.020821 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.465452 s ] [ CPU TIME: 478.806189 s ] <<<<< .. + +* Number of selectors 801 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 801 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4189638521522283E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0990827744 0.118 1.0902497471 0.1190868237 2.9929 + 791 -154.2044860717 0.00 1.3473154937 0.1636830646 3.1383 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.060627 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.628154 s ] [ CPU TIME: 698.799236 s ] <<<<< .. + +* Number of generators 1472 + +.. >>>>> [ RES MEM : 1.060627 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.628436 s ] [ CPU TIME: 698.820490 s ] <<<<< .. + +* Number of selectors 1472 +* Number of comb teeth 36 +* pt2_n_tasks_max 1 +* Number of tasks 1472 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4193059891462326E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1389286258 0.520E-03 1.3436157337 0.1579854749 1.1652 +========== ================= =========== =============== =============== ================= + n_d = 4518 + Using pt2-matching weight in selection + # PT2 weight 1.154240 0.8663713 + # Total weight 1.154240 1.909945 + +.. >>>>> [ RES MEM : 1.062519 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.990149 s ] [ CPU TIME: 792.285154 s ] <<<<< .. + +* Number of generators 2273 + +.. >>>>> [ RES MEM : 1.062519 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.990444 s ] [ CPU TIME: 792.307136 s ] <<<<< .. + +* Number of selectors 2273 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.183237 0.8451388 + # Total weight 1.183237 1.863137 +* Correlation ratio 0.2487035549941858 + +Summary at N_det = 3195 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76986289 -153.71200450 +# Excit. (au) 0.00000000 0.05785839 +# Excit. (eV) 0.00000000 1.57440767 +# PT2 -0.43462318 0.00000000 -0.42719716 0.00007594 +# rPT2 -0.37348931 0.00000000 -0.36888424 0.00006557 +# +# E+PT2 -154.20448607 0.00000000 -154.13920166 0.00007594 +# E+rPT2 -154.14335220 0.00000000 -154.08088874 0.00006557 +# Excit. (au) 0.00000000 0.00000000 0.06528441 0.00007594 +# Excit. (eV) 0.00000000 0.00000000 1.77648001 0.00206644 +# ============ ============================= ============================= + + N_det = 3195 + N_states = 2 + N_sop = 1018 + + * State 1 + < S^2 > = 2.660800621208138E-010 + E = -153.769862890246 + Variance = 1.34731549370007 + PT norm = 0.404577637309106 + PT2 = -0.434623181443875 + rPT2 = -0.373489307064295 + E+PT2 = -154.204486071690 +/- 0.000000000000000E+000 + E+rPT2 = -154.143352197311 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999996645327 + E = -153.712004497603 + Variance = 1.34447840279364 + PT norm = 0.397591724517617 + PT2 = -0.427197162966340 + rPT2 = -0.368884244327633 + E+PT2 = -154.139201660570 +/- 7.594020789221549E-005 + E+rPT2 = -154.080888741931 +/- 6.557427958530367E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.785839264314063E-002 1.57440767124104 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.528441112067551E-002 1.77648000549892 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.246345537979892E-002 1.69971785992635 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.646070206874 + Vee = 149.261542722407 + Vecp = 0.000000000000000E+000 + T = 153.776092814180 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.047789355160 + Vee = 148.803681448486 + Vecp = 0.000000000000000E+000 + T = 153.693531629030 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4699 -154.24869640 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4374 -154.14789308 0.10080332 2.74299922 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1900 +* Number of unique beta determinants 1900 + +.. >>>>> [ RES MEM : 1.064789 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.073384 s ] [ CPU TIME: 798.135204 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7732 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1599167659878731E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7699115998 0.000045 0.376E-01 -153.7120074416 2.000000 0.248E-01 + 2 -153.8446656519 0.000010 0.372E-02 -153.7620793849 2.000001 0.344E-02 + 3 -153.8460514800 0.000002 0.191E-03 -153.7632595159 2.000000 0.175E-03 + 4 -153.8462090950 0.000000 0.145E-04 -153.7634486715 1.999999 0.156E-04 + 5 -153.8462259205 0.000000 0.125E-05 -153.7634652903 2.000000 0.573E-06 + 6 -153.8462276980 0.000000 0.128E-06 -153.7634661249 2.000000 0.289E-07 + 7 -153.8462278803 0.000000 0.744E-08 -153.7634661617 2.000000 0.200E-08 + 8 -153.8462278911 0.000000 0.320E-09 -153.7634661642 2.000000 0.142E-09 + 9 -153.8462278915 0.000000 0.129E-10 -153.7634661644 2.000000 0.588E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.074356 GB ] [ VIRT MEM : 9.725796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.352634 s ] [ CPU TIME: 817.910132 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.073254 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.353156 s ] [ CPU TIME: 817.947680 s ] <<<<< .. + +* Energy of state 1 -153.8462278915185 +* S^2 of state 1 0.1984655487727496E-10 +* Energy of state 2 -153.7634661643603 +* S^2 of state 2 1.999999936503114 +* Saved determinants 7732 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.183237 0.8451388 + # Total weight 1.183237 1.812189 + +.. >>>>> [ RES MEM : 1.073257 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.641662 s ] [ CPU TIME: 832.122854 s ] <<<<< .. + +* Number of generators 6788 + +.. >>>>> [ RES MEM : 1.073257 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.641983 s ] [ CPU TIME: 832.146101 s ] <<<<< .. + +* Number of selectors 6788 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8462278915185 +* PT2 Energy denominator -153.7634661643603 + +.. >>>>> [ RES MEM : 1.073505 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.653906 s ] [ CPU TIME: 832.988165 s ] <<<<< .. + +* Number of generators 2541 + +.. >>>>> [ RES MEM : 1.073505 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.654188 s ] [ CPU TIME: 833.008984 s ] <<<<< .. + +* Number of selectors 2541 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 2541 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9161694746464491E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1872888856 0.416E-03 1.1581106142 0.1159407926 4.5054 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.193134 GB ] [ VIRT MEM : 9.835331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.368840 s ] [ CPU TIME: 1157.609197 s ] <<<<< .. + +* Number of generators 4254 + +.. >>>>> [ RES MEM : 1.193134 GB ] [ VIRT MEM : 9.835331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.369140 s ] [ CPU TIME: 1157.631958 s ] <<<<< .. + +* Number of selectors 4254 +* Number of comb teeth 57 +* pt2_n_tasks_max 1 +* Number of tasks 4254 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9170153953135013E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1269134270 0.280E-03 1.2169875838 0.1252591624 2.3527 +========== ================= =========== =============== =============== ================= + n_d = 10934 + Using pt2-matching weight in selection + # PT2 weight 1.183237 0.8451388 + # Total weight 1.183237 1.812189 + +.. >>>>> [ RES MEM : 1.203457 GB ] [ VIRT MEM : 9.835426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.019522 s ] [ CPU TIME: 1341.593429 s ] <<<<< .. + +* Number of generators 6788 + +.. >>>>> [ RES MEM : 1.203457 GB ] [ VIRT MEM : 9.835426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.019849 s ] [ CPU TIME: 1341.617259 s ] <<<<< .. + +* Number of selectors 6788 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.056929 0.9461374 + # Total weight 1.056929 2.028754 +* Correlation ratio 0.3958098424579867 + +Summary at N_det = 7732 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84622789 -153.76346616 +# Excit. (au) 0.00000000 0.08276173 +# Excit. (eV) 0.00000000 2.25206218 +# PT2 -0.34065217 0.00000944 -0.36351034 0.00008208 +# rPT2 -0.30529636 0.00000846 -0.32302876 0.00007294 +# +# E+PT2 -154.18688006 0.00000944 -154.12697651 0.00008208 +# E+rPT2 -154.15152425 0.00000846 -154.08649493 0.00007294 +# Excit. (au) 0.00000000 0.00001335 0.05990355 0.00008262 +# Excit. (eV) 0.00000000 0.00036317 1.63005928 0.00224833 +# ============ ============================= ============================= + + N_det = 7732 + N_states = 2 + N_sop = 1700 + + * State 1 + < S^2 > = 1.984655487727496E-011 + E = -153.846227891518 + Variance = 1.15667164098758 + PT norm = 0.340305950272908 + PT2 = -0.340652165555810 + rPT2 = -0.305296361809631 + E+PT2 = -154.186880057074 +/- 9.437277009161511E-006 + E+rPT2 = -154.151524253328 +/- 8.457795451221521E-006 + + * State 2 + < S^2 > = 1.99999993650311 + E = -153.763466164360 + Variance = 1.21638122397042 + PT norm = 0.354003965451355 + PT2 = -0.363510342087380 + rPT2 = -0.323028762735329 + E+PT2 = -154.126976506448 +/- 8.208384052834207E-005 + E+rPT2 = -154.086494927096 +/- 7.294274296069605E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.276172715818575E-002 2.25206218442110 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.990355062661562E-002 1.63005927632351 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.502932623249080E-002 1.76953878942932 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.716189407622 + Vee = 149.180695484988 + Vecp = 0.000000000000000E+000 + T = 153.850694251075 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.019031340587 + Vee = 148.664437997999 + Vecp = 0.000000000000000E+000 + T = 153.752555398187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3735 -154.18811013 + -0.4699 -154.22098740 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3689 -154.12598768 0.06212246 1.69043883 + -0.4374 -154.13872194 0.08226546 2.23855796 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3858 +* Number of unique beta determinants 3858 + +.. >>>>> [ RES MEM : 1.206554 GB ] [ VIRT MEM : 9.882347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.144668 s ] [ CPU TIME: 1350.326783 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18668 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3627927228808403E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8462289317 0.000001 0.312E-01 -153.7634802621 2.000001 0.269E-01 + 2 -153.9238783388 0.000004 0.302E-02 -153.8274333277 2.000002 0.305E-02 + 3 -153.9251982167 0.000002 0.159E-03 -153.8286563072 2.000000 0.161E-03 + 4 -153.9253686483 0.000001 0.109E-04 -153.8288675353 2.000000 0.163E-04 + 5 -153.9253837238 0.000000 0.662E-06 -153.8288885982 2.000000 0.615E-06 + 6 -153.9253848249 0.000000 0.513E-07 -153.8288896394 2.000000 0.247E-07 + 7 -153.9253849081 0.000000 0.377E-08 -153.8288896812 2.000000 0.179E-08 + 8 -153.9253849146 0.000000 0.182E-09 -153.8288896832 2.000000 0.109E-09 + 9 -153.9253849149 0.000000 0.695E-11 -153.8288896833 2.000000 0.847E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.239429 GB ] [ VIRT MEM : 10.308205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.818480 s ] [ CPU TIME: 1398.250745 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.231285 GB ] [ VIRT MEM : 10.295235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.820014 s ] [ CPU TIME: 1398.361678 s ] <<<<< .. + +* Energy of state 1 -153.9253849148756 +* S^2 of state 1 0.1126192493792497E-10 +* Energy of state 2 -153.8288896833314 +* S^2 of state 2 1.999999972941962 +* Saved determinants 18668 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.056929 0.9461374 + # Total weight 1.056929 1.992360 + +.. >>>>> [ RES MEM : 1.235741 GB ] [ VIRT MEM : 10.296982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.295152 s ] [ CPU TIME: 1420.228715 s ] <<<<< .. + +* Number of generators 17636 + +.. >>>>> [ RES MEM : 1.235741 GB ] [ VIRT MEM : 10.296982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.295477 s ] [ CPU TIME: 1420.252670 s ] <<<<< .. + +* Number of selectors 17636 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9253849148756 +* PT2 Energy denominator -153.8288896833314 + +.. >>>>> [ RES MEM : 1.231049 GB ] [ VIRT MEM : 10.288189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.311911 s ] [ CPU TIME: 1421.432070 s ] <<<<< .. + +* Number of generators 6277 + +.. >>>>> [ RES MEM : 1.231049 GB ] [ VIRT MEM : 10.288189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.312195 s ] [ CPU TIME: 1421.453133 s ] <<<<< .. + +* Number of selectors 6277 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 6277 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2114375449344516 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1802191413 0.519E-03 0.9450192023 0.0792779216 7.5912 + 72 -154.1808972737 0.480E-04 0.9490874025 0.0793817227 8.6062 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.507156 GB ] [ VIRT MEM : 10.464951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.201969 s ] [ CPU TIME: 2035.118131 s ] <<<<< .. + +* Number of generators 11384 + +.. >>>>> [ RES MEM : 1.507156 GB ] [ VIRT MEM : 10.464951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.202280 s ] [ CPU TIME: 2035.141328 s ] <<<<< .. + +* Number of selectors 11384 +* Number of comb teeth 78 +* pt2_n_tasks_max 2 +* Number of tasks 11657 +* Number of fragmented tasks 273 +* Number of threads for PT2 72 +* Memory (Gb) 0.2117282065749168 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1199189237 0.368E-03 1.0463471435 0.0927321656 2.5421 +========== ================= =========== =============== =============== ================= + n_d = 26400 + Using pt2-matching weight in selection + # PT2 weight 1.056929 0.9461374 + # Total weight 1.056929 1.992360 + +.. >>>>> [ RES MEM : 1.514988 GB ] [ VIRT MEM : 10.472969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.829960 s ] [ CPU TIME: 2290.053660 s ] <<<<< .. + +* Number of generators 17636 + +.. >>>>> [ RES MEM : 1.514988 GB ] [ VIRT MEM : 10.472969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.830279 s ] [ CPU TIME: 2290.077596 s ] <<<<< .. + +* Number of selectors 17636 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.7240183 1.381181 + # Total weight 0.7240183 2.908467 +* Correlation ratio 0.5411115174796669 + +Summary at N_det = 18668 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.92538491 -153.82888968 +# Excit. (au) 0.00000000 0.09649523 +# Excit. (eV) 0.00000000 2.62577002 +# PT2 -0.25553391 0.00004633 -0.29094892 0.00017127 +# rPT2 -0.23674031 0.00004292 -0.26627545 0.00015674 +# +# E+PT2 -154.18091883 0.00004633 -154.11983860 0.00017127 +# E+rPT2 -154.16212523 0.00004292 -154.09516513 0.00015674 +# Excit. (au) 0.00000000 0.00006552 0.06108022 0.00017742 +# Excit. (eV) 0.00000000 0.00178292 1.66207819 0.00482794 +# ============ ============================= ============================= + + N_det = 18668 + N_states = 2 + N_sop = 3129 + + * State 1 + < S^2 > = 1.126192493792497E-011 + E = -153.925384914876 + Variance = 0.949243011371734 + PT norm = 0.281753209426547 + PT2 = -0.255533912111057 + rPT2 = -0.236740312905322 + E+PT2 = -154.180918826987 +/- 4.633035156098636E-005 + E+rPT2 = -154.162125227781 +/- 4.292292101251362E-005 + + * State 2 + < S^2 > = 1.99999997294196 + E = -153.828889683331 + Variance = 1.04731136570420 + PT norm = 0.304403464851384 + PT2 = -0.290948920136984 + rPT2 = -0.266275446038330 + E+PT2 = -154.119838603468 +/- 1.712676563308695E-004 + E+rPT2 = -154.095165129370 +/- 1.567435670837696E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.649523154422468E-002 2.62577001954475 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.108022351829795E-002 1.66207818909615 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.696009841121509E-002 1.82207779700859 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.756985917269 + Vee = 149.083536834666 + Vecp = 0.000000000000000E+000 + T = 153.909492387686 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.918210914788 + Vee = 148.469120650333 + Vecp = 0.000000000000000E+000 + T = 153.781628801083 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3053 -154.19873291 + -0.3735 -154.19423335 + -0.4699 -154.21038138 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3230 -154.13584402 0.06288889 1.71129451 + -0.3689 -154.13212510 0.06210825 1.69005218 + -0.4374 -154.13656468 0.07381670 2.00865539 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7964 +* Number of unique beta determinants 7964 + +.. >>>>> [ RES MEM : 1.524288 GB ] [ VIRT MEM : 10.480789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.101355 s ] [ CPU TIME: 2309.429025 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 45076 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8343141153454781E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9253852603 0.000000 0.253E-01 -153.8288975893 2.000001 0.300E-01 + 2 -153.9949819276 0.000002 0.196E-02 -153.9106778947 2.000002 0.315E-02 + 3 -153.9960011290 0.000001 0.131E-03 -153.9123047977 2.000000 0.207E-03 + 4 -153.9961464315 0.000000 0.754E-05 -153.9126033176 1.999999 0.233E-04 + 5 -153.9961590263 0.000000 0.378E-06 -153.9126363941 2.000000 0.844E-06 + 6 -153.9961597272 0.000000 0.216E-07 -153.9126380247 2.000000 0.387E-07 + 7 -153.9961597654 0.000000 0.166E-08 -153.9126380899 2.000000 0.166E-08 + 8 -153.9961597684 0.000000 0.110E-09 -153.9126380925 2.000000 0.837E-10 + 9 -153.9961597686 0.000000 0.410E-11 -153.9126380927 2.000000 0.461E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.575222 GB ] [ VIRT MEM : 10.460728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.034939 s ] [ CPU TIME: 2448.175917 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.555279 GB ] [ VIRT MEM : 10.428493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.037928 s ] [ CPU TIME: 2448.391298 s ] <<<<< .. + +* Energy of state 1 -153.9961597685615 +* S^2 of state 1 0.3015710551313708E-11 +* Energy of state 2 -153.9126380926796 +* S^2 of state 2 1.999999941434720 +* Saved determinants 45076 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7240183 1.381181 + # Total weight 0.7240183 2.870774 + +.. >>>>> [ RES MEM : 1.535728 GB ] [ VIRT MEM : 10.407005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.921223 s ] [ CPU TIME: 2485.033042 s ] <<<<< .. + +* Number of generators 43850 + +.. >>>>> [ RES MEM : 1.535728 GB ] [ VIRT MEM : 10.407005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.921606 s ] [ CPU TIME: 2485.061102 s ] <<<<< .. + +* Number of selectors 43850 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -153.9961597685615 +* PT2 Energy denominator -153.9126380926796 + +.. >>>>> [ RES MEM : 1.545185 GB ] [ VIRT MEM : 10.414528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.954458 s ] [ CPU TIME: 2487.419718 s ] <<<<< .. + +* Number of generators 12782 + +.. >>>>> [ RES MEM : 1.545185 GB ] [ VIRT MEM : 10.414528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.954800 s ] [ CPU TIME: 2487.444801 s ] <<<<< .. + +* Number of selectors 12782 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 13146 +* Number of fragmented tasks 364 +* Number of threads for PT2 72 +* Memory (Gb) 0.5006902111321687 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1806309533 0.924E-03 0.7523547118 0.0520598212 6.5792 + 23 -154.1813188319 0.240E-03 0.7557580965 0.0521826824 7.7168 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.001038 GB ] [ VIRT MEM : 10.744534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.573504 s ] [ CPU TIME: 3088.990031 s ] <<<<< .. + +* Number of generators 31130 + +.. >>>>> [ RES MEM : 2.001038 GB ] [ VIRT MEM : 10.744534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.573877 s ] [ CPU TIME: 3089.016559 s ] <<<<< .. + +* Number of selectors 31130 +* Number of comb teeth 99 +* pt2_n_tasks_max 4 +* Number of tasks 37721 +* Number of fragmented tasks 5653 +* Number of threads for PT2 72 +* Memory (Gb) 0.5016740228980779 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1174579788 0.929E-03 0.8129523069 0.0588260885 3.1582 + 5 -154.1177889876 0.564E-03 0.8147304598 0.0589027497 4.7087 + 7 -154.1179062085 0.407E-03 0.8154750634 0.0589187327 6.3778 +========== ================= =========== =============== =============== ================= + n_d = 63747 + Using pt2-matching weight in selection + # PT2 weight 0.7240183 1.381181 + # Total weight 0.7240183 2.870774 + +.. >>>>> [ RES MEM : 1.937630 GB ] [ VIRT MEM : 10.676933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.383865 s ] [ CPU TIME: 3640.120167 s ] <<<<< .. + +* Number of generators 43850 + +.. >>>>> [ RES MEM : 1.937630 GB ] [ VIRT MEM : 10.676933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.384245 s ] [ CPU TIME: 3640.148217 s ] <<<<< .. + +* Number of selectors 43850 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.5831289 1.714887 + # Total weight 0.5831289 3.564380 +* Correlation ratio 0.6654190465147866 + +Summary at N_det = 45076 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99615977 -153.91263809 +# Excit. (au) 0.00000000 0.08352168 +# Excit. (eV) 0.00000000 2.27274145 +# PT2 -0.18513245 0.00022020 -0.20506535 0.00022275 +# rPT2 -0.17595115 0.00020928 -0.19365490 0.00021035 +# +# E+PT2 -154.18129221 0.00022020 -154.11770344 0.00022275 +# E+rPT2 -154.17211092 0.00020928 -154.10629299 0.00021035 +# Excit. (au) 0.00000000 0.00031141 0.06358877 0.00031321 +# Excit. (eV) 0.00000000 0.00847382 1.73033922 0.00852301 +# ============ ============================= ============================= + + N_det = 45076 + N_states = 2 + N_sop = 6067 + + * State 1 + < S^2 > = 3.015710551313708E-012 + E = -153.996159768562 + Variance = 0.755567455508980 + PT norm = 0.228431466561329 + PT2 = -0.185132445121679 + rPT2 = -0.175951149634328 + E+PT2 = -154.181292213683 +/- 2.201979279539718E-004 + E+rPT2 = -154.172110918196 +/- 2.092776257837110E-004 + + * State 2 + < S^2 > = 1.99999994143472 + E = -153.912638092680 + Variance = 0.813444144124493 + PT norm = 0.242737720165434 + PT2 = -0.205065351685544 + rPT2 = -0.193654895256024 + E+PT2 = -154.117703444365 +/- 2.227470610295599E-004 + E+rPT2 = -154.106292987936 +/- 2.103527408102235E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.352167588191151E-002 2.27274145056946 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.358876931804716E-002 1.73033922384602 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.581793026020932E-002 1.79099780642050 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.810513884220 + Vee = 149.007868796657 + Vecp = 0.000000000000000E+000 + T = 153.967913538960 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.889399544776 + Vee = 148.294432678140 + Vecp = 0.000000000000000E+000 + T = 153.843756993916 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2367 -154.20101399 + -0.3053 -154.19998896 + -0.3735 -154.19720243 + -0.4699 -154.20617640 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2663 -154.13596729 0.06504670 1.77001158 + -0.3230 -154.13592547 0.06406349 1.74325716 + -0.3689 -154.13435349 0.06284894 1.71020746 + -0.4374 -154.13603243 0.07014397 1.90871533 + =========== =================== =================== =================== + +* Number of unique beta determinants 17679 +* Number of unique alpha determinants 17679 + +.. >>>>> [ RES MEM : 1.924725 GB ] [ VIRT MEM : 10.654491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.058298 s ] [ CPU TIME: 3688.326066 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 108827 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1966778188943863 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9961598568 0.000000 0.157E-01 -153.9126400303 2.000000 0.251E-01 + 2 -154.0453811684 0.000001 0.783E-03 -153.9911958718 2.000001 0.120E-02 + 3 -154.0458811341 0.000000 0.688E-04 -153.9921911009 2.000000 0.102E-03 + 4 -154.0459540109 0.000000 0.265E-05 -153.9923076567 2.000000 0.771E-05 + 5 -154.0459588377 0.000000 0.160E-06 -153.9923170198 2.000000 0.690E-06 + 6 -154.0459591466 0.000000 0.826E-08 -153.9923182057 2.000000 0.103E-06 + 7 -154.0459591620 0.000000 0.525E-09 -153.9923183379 2.000000 0.637E-08 + 8 -154.0459591630 0.000000 0.382E-10 -153.9923183490 2.000000 0.430E-09 + 9 -154.0459591630 0.000000 0.206E-11 -153.9923183498 2.000000 0.252E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.065983 GB ] [ VIRT MEM : 10.830425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.657215 s ] [ CPU TIME: 4085.862719 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.017323 GB ] [ VIRT MEM : 10.754246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.663769 s ] [ CPU TIME: 4086.334368 s ] <<<<< .. + +* Energy of state 1 -154.0459591630166 +* S^2 of state 1 0.2127550076661067E-11 +* Energy of state 2 -153.9923183497861 +* S^2 of state 2 2.000000001709877 +* Saved determinants 108827 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5831289 1.714887 + # Total weight 0.5831289 3.582521 + +.. >>>>> [ RES MEM : 1.969406 GB ] [ VIRT MEM : 10.707371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.492441 s ] [ CPU TIME: 4137.869069 s ] <<<<< .. + +* Number of generators 106949 + +.. >>>>> [ RES MEM : 1.969406 GB ] [ VIRT MEM : 10.707371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.493001 s ] [ CPU TIME: 4137.909905 s ] <<<<< .. + +* Number of selectors 106949 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.0459591630166 +* PT2 Energy denominator -153.9923183497861 + +.. >>>>> [ RES MEM : 1.995186 GB ] [ VIRT MEM : 10.730400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.565931 s ] [ CPU TIME: 4143.146863 s ] <<<<< .. + +* Number of generators 21931 + +.. >>>>> [ RES MEM : 1.995186 GB ] [ VIRT MEM : 10.730400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.566256 s ] [ CPU TIME: 4143.171101 s ] <<<<< .. + +* Number of selectors 21931 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 22845 +* Number of fragmented tasks 457 +* Number of threads for PT2 72 +* Memory (Gb) 1.198589363582432 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1833002938 0.101E-02 0.6006634170 0.0360761877 6.7015 + 15 -154.1832690417 0.297E-03 0.6009145939 0.0360217693 7.8508 + 18 -154.1832632023 0.267E-03 0.6007174930 0.0360229255 9.2135 + 24 -154.1836078875 0.277E-03 0.6026076345 0.0360952636 10.2200 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.016739 GB ] [ VIRT MEM : 11.519398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.485515 s ] [ CPU TIME: 4895.101475 s ] <<<<< .. + +* Number of generators 85219 + +.. >>>>> [ RES MEM : 3.016739 GB ] [ VIRT MEM : 11.519398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.486026 s ] [ CPU TIME: 4895.137746 s ] <<<<< .. + +* Number of selectors 85219 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 111517 +* Number of fragmented tasks 10872 +* Number of threads for PT2 72 +* Memory (Gb) 1.201948427148163 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1230119691 0.102E-02 0.5827351756 0.0334910139 6.4308 + 4 -154.1228137605 0.883E-03 0.5793836781 0.0335324132 7.7188 + 7 -154.1233393325 0.714E-03 0.5815991604 0.0336477977 11.5112 + 10 -154.1228968860 0.514E-03 0.5786877118 0.0335826811 12.5221 + 13 -154.1227536355 0.436E-03 0.5770486997 0.0335863269 13.8291 + 14 -154.1227288646 0.404E-03 0.5762073684 0.0336107316 16.3291 + 19 -154.1226567549 0.318E-03 0.5760650337 0.0335805221 17.5701 + 20 -154.1226597027 0.268E-03 0.5759223257 0.0335909068 18.7921 + 24 -154.1225836003 0.234E-03 0.5756122845 0.0335722288 19.9177 + 27 -154.1225458175 0.215E-03 0.5752169547 0.0335689935 20.9801 + 29 -154.1225559718 0.186E-03 0.5751737081 0.0335778943 22.7723 +========== ================= =========== =============== =============== ================= + n_d = 153904 + Using pt2-matching weight in selection + # PT2 weight 0.5831289 1.714887 + # Total weight 0.5831289 3.582521 + +.. >>>>> [ RES MEM : 2.489799 GB ] [ VIRT MEM : 10.963383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.810067 s ] [ CPU TIME: 6535.157307 s ] <<<<< .. + +* Number of generators 106949 + +.. >>>>> [ RES MEM : 2.489799 GB ] [ VIRT MEM : 10.963383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.810606 s ] [ CPU TIME: 6535.196700 s ] <<<<< .. + +* Number of selectors 106949 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 0.7252519 1.378831 + # Total weight 0.7252519 2.880477 +* Correlation ratio 0.7506046033009633 + +Summary at N_det = 108827 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.04595916 -153.99231835 +# Excit. (au) 0.00000000 0.05364081 +# Excit. (eV) 0.00000000 1.45964144 +# PT2 -0.13760860 0.00026885 -0.13023762 0.00018618 +# rPT2 -0.13281515 0.00025948 -0.12600659 0.00018013 +# +# E+PT2 -154.18356776 0.00026885 -154.12255597 0.00018618 +# E+rPT2 -154.17877432 0.00025948 -154.11832494 0.00018013 +# Excit. (au) 0.00000000 0.00038021 0.06101179 0.00032702 +# Excit. (eV) 0.00000000 0.01034596 1.66021606 0.00889869 +# ============ ============================= ============================= + + N_det = 108827 + N_states = 2 + N_sop = 12194 + + * State 1 + < S^2 > = 2.127550076661067E-012 + E = -154.045959163017 + Variance = 0.602301000974444 + PT norm = 0.189976643600928 + PT2 = -0.137608600492649 + rPT2 = -0.132815152216969 + E+PT2 = -154.183567763509 +/- 2.688468040975552E-004 + E+rPT2 = -154.178774315234 +/- 2.594818135016908E-004 + + * State 2 + < S^2 > = 2.00000000170988 + E = -153.992318349786 + Variance = 0.575173708074922 + PT norm = 0.183242719763730 + PT2 = -0.130237622047192 + rPT2 = -0.126006586208530 + E+PT2 = -154.122555971833 +/- 1.861826319918212E-004 + E+rPT2 = -154.118324935995 +/- 1.801341079469924E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.364081323051550E-002 1.45964144497788 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.101179167597304E-002 1.66021606309176 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.044937923897464E-002 1.64491203519259 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.853683513150 + Vee = 148.959244163510 + Vecp = 0.000000000000000E+000 + T = 154.009908406583 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -554.906949437914 + Vee = 148.180548005984 + Vecp = 0.000000000000000E+000 + T = 153.895511302102 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1760 -154.19929082 + -0.2367 -154.20018252 + -0.3053 -154.19987784 + -0.3735 -154.19813687 + -0.4699 -154.20401390 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1937 -154.14073650 0.05855432 1.59334483 + -0.2663 -154.13881402 0.06136850 1.66992263 + -0.3230 -154.13810059 0.06177725 1.68104514 + -0.3689 -154.13693127 0.06120559 1.66548968 + -0.4374 -154.13736895 0.06664495 1.81350210 + =========== =================== =================== =================== + +* Number of unique beta determinants 35788 +* Number of unique alpha determinants 35788 + +.. >>>>> [ RES MEM : 2.584274 GB ] [ VIRT MEM : 11.057735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.304480 s ] [ CPU TIME: 6713.861342 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 262732 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4542839415371418 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0459591798 0.000000 0.134E-01 -153.9923189020 2.000000 0.148E-01 + 2 -154.0886533641 0.000001 0.540E-03 -154.0403940264 2.000001 0.150E-02 + 3 -154.0891022823 0.000000 0.704E-04 -154.0417429929 2.000000 0.156E-03 + 4 -154.0891638724 0.000000 0.185E-05 -154.0422878589 2.000000 0.767E-04 + 5 -154.0891671797 0.000000 0.135E-06 -154.0423845977 2.000000 0.295E-05 + 6 -154.0891674154 0.000000 0.114E-07 -154.0423912395 2.000000 0.234E-06 + 7 -154.0891674351 0.000000 0.676E-09 -154.0423916676 2.000000 0.152E-07 + 8 -154.0891674363 0.000000 0.399E-10 -154.0423916955 2.000000 0.122E-08 + 9 -154.0891674364 0.000000 0.299E-11 -154.0423916977 2.000000 0.923E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.984219 GB ] [ VIRT MEM : 11.538376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.553492 s ] [ CPU TIME: 8148.088564 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.749317 GB ] [ VIRT MEM : 11.225864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.581325 s ] [ CPU TIME: 8150.088438 s ] <<<<< .. + +* Energy of state 1 -154.0891674363869 +* S^2 of state 1 0.2970631970349870E-12 +* Energy of state 2 -154.0423916976980 +* S^2 of state 2 2.000000030766181 +* Saved determinants 262732 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7252519 1.378831 + # Total weight 0.7252519 2.993917 + +.. >>>>> [ RES MEM : 2.702358 GB ] [ VIRT MEM : 11.175072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.699234 s ] [ CPU TIME: 8227.229253 s ] <<<<< .. + +* Number of generators 259487 + +.. >>>>> [ RES MEM : 2.702358 GB ] [ VIRT MEM : 11.175072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.700154 s ] [ CPU TIME: 8227.295019 s ] <<<<< .. + +* Number of selectors 259487 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* PT2 Energy denominator -154.0891674363869 +* PT2 Energy denominator -154.0423916976980 + +.. >>>>> [ RES MEM : 2.798553 GB ] [ VIRT MEM : 11.278095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.915394 s ] [ CPU TIME: 8242.538610 s ] <<<<< .. + +* Number of generators 43587 + +.. >>>>> [ RES MEM : 2.798553 GB ] [ VIRT MEM : 11.278095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.915788 s ] [ CPU TIME: 8242.567239 s ] <<<<< .. + +* Number of selectors 43587 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 52533 +* Number of fragmented tasks 7281 +* Number of threads for PT2 72 +* Memory (Gb) 2.883391370959580 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1892675130 0.429E-03 0.4858591567 0.0233070335 7.5470 + 9 -154.1881005159 0.614E-03 0.4778682174 0.0231382189 9.0739 + 10 -154.1875890121 0.759E-03 0.4745510406 0.0230559500 10.9040 + 14 -154.1876789665 0.577E-03 0.4741671294 0.0230943237 13.2894 + 20 -154.1874885091 0.506E-03 0.4737589737 0.0230479551 14.4689 + 23 -154.1877464804 0.463E-03 0.4752710485 0.0230898874 15.5919 + 27 -154.1878489743 0.380E-03 0.4754578170 0.0231243663 17.3408 + 29 -154.1878846089 0.354E-03 0.4755699731 0.0231287690 20.0689 + 32 -154.1881548199 0.335E-03 0.4770938362 0.0231840772 21.6521 + 35 -154.1881114144 0.309E-03 0.4770859178 0.0231657849 23.2689 + 43 -154.1879199394 0.281E-03 0.4764644264 0.0231077642 24.5146 + 47 -154.1879457506 0.253E-03 0.4764872574 0.0231177895 26.0414 + 52 -154.1881061281 0.210E-03 0.4775082709 0.0231431716 27.3709 + 55 -154.1880707603 0.197E-03 0.4771773294 0.0231415989 29.2389 + 63 -154.1881492626 0.155E-03 0.4777261653 0.0231514318 30.5033 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.555897 GB ] [ VIRT MEM : 13.391644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.984982 s ] [ CPU TIME: 10414.872247 s ] <<<<< .. + +* Number of generators 216346 + +.. >>>>> [ RES MEM : 4.555897 GB ] [ VIRT MEM : 13.391644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.985784 s ] [ CPU TIME: 10414.929563 s ] <<<<< .. + +* Number of selectors 216346 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 285667 +* Number of fragmented tasks 17293 +* Number of threads for PT2 72 +* Memory (Gb) 2.892584575042128 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1312317120 0.607E-03 0.4353006201 0.0202700343 14.4804 + 4 -154.1314588187 0.603E-03 0.4361104817 0.0203218888 15.8437 + 5 -154.1316104446 0.501E-03 0.4380368793 0.0203197078 23.4234 + 9 -154.1326648403 0.860E-03 0.4448556671 0.0204630692 24.4964 + 10 -154.1327446014 0.771E-03 0.4450140357 0.0204821887 26.5051 + 12 -154.1330435830 0.713E-03 0.4474688419 0.0205105514 28.3564 + 13 -154.1326562276 0.690E-03 0.4450398252 0.0204489165 29.5576 + 14 -154.1327583499 0.646E-03 0.4452725722 0.0204809399 32.9994 + 15 -154.1328239092 0.605E-03 0.4458285503 0.0204871286 34.4881 + 18 -154.1325967046 0.526E-03 0.4450222347 0.0204331817 35.5254 + 19 -154.1325742367 0.498E-03 0.4452531743 0.0204168765 38.1593 + 21 -154.1325145592 0.453E-03 0.4450504503 0.0204102572 39.3614 + 23 -154.1326138179 0.410E-03 0.4456813576 0.0204249804 43.5374 + 28 -154.1328798691 0.414E-03 0.4470739155 0.0204812766 48.4274 + 30 -154.1328681760 0.388E-03 0.4471675780 0.0204750363 51.4154 + 33 -154.1330931487 0.371E-03 0.4484822898 0.0205193914 55.1950 + 34 -154.1330547264 0.362E-03 0.4482349351 0.0205106985 57.0625 + 40 -154.1328660807 0.276E-03 0.4468616814 0.0204830553 58.6574 + 41 -154.1328844323 0.270E-03 0.4470210132 0.0204851215 61.4491 + 43 -154.1330156653 0.275E-03 0.4477146824 0.0205088935 64.1490 + 45 -154.1329823906 0.278E-03 0.4474076070 0.0205096888 65.1654 + 47 -154.1330057481 0.266E-03 0.4475502804 0.0205110301 72.0624 + 58 -154.1330981974 0.232E-03 0.4483854096 0.0205213152 75.2754 + 62 -154.1332287046 0.221E-03 0.4488220723 0.0205579171 76.3734 + 63 -154.1332603958 0.219E-03 0.4490202381 0.0205623950 77.8081 + 67 -154.1331914274 0.211E-03 0.4486310546 0.0205478268 79.8850 + 68 -154.1332692058 0.204E-03 0.4492321413 0.0205551717 82.3564 + 69 -154.1332718939 0.201E-03 0.4492878399 0.0205542025 83.4064 + 71 -154.1333454947 0.204E-03 0.4497217477 0.0205679732 84.4374 + 76 -154.1333988221 0.192E-03 0.4500416467 0.0205780885 85.4969 + 77 -154.1334146079 0.190E-03 0.4500785834 0.0205827505 86.5476 + 78 -154.1334129448 0.187E-03 0.4501433581 0.0205804586 87.8855 + 80 -154.1334205609 0.183E-03 0.4501036434 0.0205842432 88.9054 + 84 -154.1334189633 0.175E-03 0.4499110838 0.0205906678 90.7132 + 86 -154.1333918360 0.171E-03 0.4496839483 0.0205875354 95.0574 + 91 -154.1333280463 0.169E-03 0.4493346138 0.0205756644 101.7440 +========== ================= =========== =============== =============== ================= + n_d = 371559 + Using pt2-matching weight in selection + # PT2 weight 0.7252519 1.378831 + # Total weight 0.7252519 2.993917 + +.. >>>>> [ RES MEM : 3.558697 GB ] [ VIRT MEM : 11.938179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.267497 s ] [ CPU TIME: 17881.308101 s ] <<<<< .. + +* Number of generators 259487 + +.. >>>>> [ RES MEM : 3.558697 GB ] [ VIRT MEM : 11.938179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.268403 s ] [ CPU TIME: 17881.373980 s ] <<<<< .. + +* Number of selectors 259487 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 + Using pt2-matching weight in selection + # PT2 weight 1.082174 0.9240656 + # Total weight 1.082174 2.006464 +* Correlation ratio 0.8206956773503615 + +Summary at N_det = 262732 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08916744 -154.04239170 +# Excit. (au) 0.00000000 0.04677574 +# Excit. (eV) 0.00000000 1.27283318 +# PT2 -0.09901456 0.00014036 -0.09092308 0.00014917 +# rPT2 -0.09677321 0.00013718 -0.08909035 0.00014617 +# +# E+PT2 -154.18818199 0.00014036 -154.13331478 0.00014917 +# E+rPT2 -154.18594064 0.00013718 -154.13148205 0.00014617 +# Excit. (au) 0.00000000 0.00019850 0.05486721 0.00020483 +# Excit. (eV) 0.00000000 0.00540152 1.49301355 0.00557364 +# ============ ============================= ============================= + + N_det = 262732 + N_states = 2 + N_sop = 26662 + + * State 1 + < S^2 > = 2.970631970349870E-013 + E = -154.089167436387 + Variance = 0.477816134661554 + PT norm = 0.152186853276102 + PT2 = -9.901455596462136E-002 + rPT2 = -9.677320735629423E-002 + E+PT2 = -154.188181992352 +/- 1.403621057003385E-004 + E+rPT2 = -154.185940643743 +/- 1.371847909388025E-004 + + * State 2 + < S^2 > = 2.00000003076618 + E = -154.042391697698 + Variance = 0.449314299076008 + PT norm = 0.143427926743869 + PT2 = -9.092307982651038E-002 + rPT2 = -8.909035141098534E-002 + E+PT2 = -154.133314777525 +/- 1.491734961978616E-004 + E+rPT2 = -154.131482049109 +/- 1.461666193317601E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.677573868889340E-002 1.27283317865365 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.486721482700438E-002 1.49301354526147 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.445859463421243E-002 1.48189441911976 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.862167329908 + Vee = 148.897428619136 + Vecp = 0.000000000000000E+000 + T = 154.036999494345 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.170531329080 + Vee = 148.323445033519 + Vecp = 0.000000000000000E+000 + T = 153.966122817822 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1328 -154.20518235 + -0.1760 -154.20246475 + -0.2367 -154.20171645 + -0.3053 -154.20106119 + -0.3735 -154.19960853 + -0.4699 -154.20353226 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1260 -154.16323425 0.04194810 1.14146635 + -0.1937 -154.15046384 0.05200091 1.41501733 + -0.2663 -154.14606462 0.05565183 1.51436403 + -0.3230 -154.14419221 0.05686899 1.54748454 + -0.3689 -154.14261295 0.05699558 1.55092935 + -0.4374 -154.14206738 0.06146488 1.67254525 + =========== =================== =================== =================== + +* Number of unique beta determinants 74138 +* Number of unique alpha determinants 74138 + +.. >>>>> [ RES MEM : 3.365704 GB ] [ VIRT MEM : 11.680035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.704775 s ] [ CPU TIME: 18482.714785 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 634329 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.060388978570700 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0891675058 0.000000 0.665E-02 -154.0423917014 2.000000 0.588E-02 + 2 -154.1106931583 0.000001 0.213E-03 -154.0623445073 2.000000 0.132E-02 + 3 -154.1110008298 0.000000 0.128E-04 -154.0633609010 2.000000 0.210E-03 + 4 -154.1110269965 0.000000 0.325E-05 -154.0640514971 2.000000 0.172E-03 + 5 -154.1110307427 0.000000 0.656E-06 -154.0642785833 2.000000 0.686E-05 + 6 -154.1110313294 0.000000 0.824E-07 -154.0642938428 2.000000 0.902E-06 + 7 -154.1110314290 0.000000 0.738E-08 -154.0642955006 2.000000 0.694E-07 + 8 -154.1110314419 0.000000 0.107E-08 -154.0642956436 2.000000 0.580E-08 + 9 -154.1110314438 0.000000 0.115E-09 -154.0642956544 2.000000 0.470E-09 + 10 -154.1110314441 0.000000 0.125E-10 -154.0642956553 2.000000 0.347E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.971367 GB ] [ VIRT MEM : 12.548344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.762129 s ] [ CPU TIME: 23927.664286 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.375904 GB ] [ VIRT MEM : 11.767082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.855768 s ] [ CPU TIME: 23933.834343 s ] <<<<< .. + +* Energy of state 1 -154.1110314440536 +* S^2 of state 1 0.1863297412596699E-11 +* Energy of state 2 -154.0642956553286 +* S^2 of state 2 2.000000030230449 +* Saved determinants 634329 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.082174 0.9240656 + # Total weight 1.082174 2.116145 + +.. >>>>> [ RES MEM : 3.259575 GB ] [ VIRT MEM : 11.645962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.619120 s ] [ CPU TIME: 24074.571927 s ] <<<<< .. + +* Number of generators 625865 + +.. >>>>> [ RES MEM : 3.259575 GB ] [ VIRT MEM : 11.645962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.620817 s ] [ CPU TIME: 24074.692538 s ] <<<<< .. + +* Number of selectors 625865 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 +* PT2 Energy denominator -154.1110314440536 +* PT2 Energy denominator -154.0642956553286 + +.. >>>>> [ RES MEM : 3.476837 GB ] [ VIRT MEM : 11.868931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.142341 s ] [ CPU TIME: 24111.433853 s ] <<<<< .. + +* Number of generators 96097 + +.. >>>>> [ RES MEM : 3.476837 GB ] [ VIRT MEM : 11.868931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.142873 s ] [ CPU TIME: 24111.472445 s ] <<<<< .. + +* Number of selectors 96097 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 117796 +* Number of fragmented tasks 8760 +* Number of threads for PT2 72 +* Memory (Gb) 6.951290649138391 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1903771875 0.321E-03 0.4097595121 0.0168925701 10.2361 + 5 -154.1905722965 0.318E-03 0.4112942455 0.0169169710 12.2057 + 6 -154.1906627869 0.231E-03 0.4110098657 0.0169644479 15.3016 + 9 -154.1900618072 0.474E-03 0.4066356667 0.0168826880 16.6171 + 10 -154.1902407476 0.461E-03 0.4076631014 0.0169238738 17.7401 + 12 -154.1902216537 0.381E-03 0.4079051960 0.0169074883 18.7446 + 14 -154.1907256895 0.436E-03 0.4113274429 0.0169790515 22.3024 + 17 -154.1906689874 0.362E-03 0.4106404275 0.0169831745 23.6713 + 20 -154.1909103574 0.350E-03 0.4127609729 0.0170038358 25.4091 + 22 -154.1908496618 0.329E-03 0.4123089487 0.0169922252 27.2301 + 25 -154.1908304774 0.295E-03 0.4120954148 0.0169920559 28.5521 + 27 -154.1908741696 0.278E-03 0.4125999690 0.0169904002 33.2363 + 32 -154.1911665300 0.293E-03 0.4144446149 0.0170424567 35.6241 + 34 -154.1912667085 0.310E-03 0.4149442308 0.0170670140 36.8981 + 39 -154.1913112798 0.261E-03 0.4150949857 0.0170834463 37.9881 + 40 -154.1913121624 0.255E-03 0.4151595662 0.0170818954 39.0811 + 42 -154.1914350923 0.255E-03 0.4161869417 0.0170951261 40.6571 + 43 -154.1914493244 0.249E-03 0.4163724073 0.0170947605 42.4161 + 47 -154.1914602138 0.231E-03 0.4167546966 0.0170821140 44.0214 + 50 -154.1914408830 0.213E-03 0.4164822769 0.0170833541 46.5861 + 54 -154.1913991576 0.197E-03 0.4162701697 0.0170717415 47.7262 + 58 -154.1913160764 0.192E-03 0.4156920165 0.0170597852 48.8488 + 62 -154.1913502990 0.182E-03 0.4160314499 0.0170618378 50.1673 + 63 -154.1913776077 0.181E-03 0.4161892947 0.0170666335 54.1774 + 76 -154.1914865239 0.154E-03 0.4171074940 0.0170765390 55.3031 + 80 -154.1914565147 0.147E-03 0.4168437521 0.0170753041 56.9991 + 82 -154.1914792967 0.147E-03 0.4170279105 0.0170774400 58.3121 + 85 -154.1914250707 0.137E-03 0.4165214094 0.0170734972 59.7945 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.417294 GB ] [ VIRT MEM : 11.847450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 417.169153 s ] [ CPU TIME: 28399.828950 s ] <<<<< .. + +* Number of generators 530715 + +.. >>>>> [ RES MEM : 3.417294 GB ] [ VIRT MEM : 11.847450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 417.170637 s ] [ CPU TIME: 28399.936174 s ] <<<<< .. + +* Number of selectors 530715 +* Number of comb teeth 100 +* pt2_n_tasks_max 54 +* Number of tasks 720364 +* Number of fragmented tasks 22686 +* Number of threads for PT2 72 +* Memory (Gb) 6.974465757794678 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1404801813 0.338E-03 0.4040792205 0.0157617251 38.3670 + 5 -154.1408949918 0.465E-03 0.4102101545 0.0157226763 44.4241 + 6 -154.1407146741 0.420E-03 0.4083338556 0.0157079488 47.4531 + 7 -154.1403469956 0.507E-03 0.4057519399 0.0156487865 51.4591 + 8 -154.1405259788 0.474E-03 0.4072682119 0.0156716909 56.1480 + 9 -154.1403526941 0.453E-03 0.4060406197 0.0156440757 63.9392 + 10 -154.1403602283 0.404E-03 0.4058862683 0.0156484753 66.3930 + 13 -154.1399901341 0.486E-03 0.4041203013 0.0155756296 68.5684 + 14 -154.1398436529 0.474E-03 0.4031087116 0.0155556569 71.5391 + 15 -154.1398240577 0.441E-03 0.4028732953 0.0155571568 75.9961 + 16 -154.1399460908 0.411E-03 0.4034207333 0.0155802100 77.2272 + 18 -154.1398127284 0.446E-03 0.4024776170 0.0155623829 85.3908 + 19 -154.1397935128 0.422E-03 0.4021660075 0.0155584780 86.6575 + 20 -154.1397518586 0.402E-03 0.4020128321 0.0155472790 90.8014 + 22 -154.1398261002 0.371E-03 0.4022479290 0.0155646463 93.4781 + 23 -154.1398586082 0.356E-03 0.4023433022 0.0155693087 97.1757 + 25 -154.1396674621 0.360E-03 0.4009621438 0.0155403261 98.6801 + 27 -154.1395780765 0.339E-03 0.4002913819 0.0155296869 112.9841 + 29 -154.1394453953 0.340E-03 0.3996624726 0.0155048723 117.3550 + 32 -154.1394938880 0.307E-03 0.4002627254 0.0155045404 121.4016 + 33 -154.1394162967 0.308E-03 0.3998716055 0.0154891915 123.2631 + 35 -154.1393973253 0.313E-03 0.3996444685 0.0154880867 126.2910 + 37 -154.1394238348 0.293E-03 0.3996157726 0.0155010322 130.4061 + 39 -154.1395602609 0.294E-03 0.4004151791 0.0155261865 133.5036 + 41 -154.1396721136 0.292E-03 0.4014571483 0.0155381275 138.6471 + 43 -154.1396353537 0.276E-03 0.4012214789 0.0155324804 145.9685 + 45 -154.1397132581 0.275E-03 0.4017233281 0.0155454406 150.2940 + 47 -154.1396949766 0.253E-03 0.4017164176 0.0155349371 155.0371 + 50 -154.1396418824 0.245E-03 0.4018087392 0.0155138489 159.4710 + 53 -154.1396817863 0.227E-03 0.4019708261 0.0155212533 162.1070 + 55 -154.1396259466 0.224E-03 0.4017291852 0.0155074225 165.7116 + 58 -154.1396478475 0.229E-03 0.4017707811 0.0155130904 170.0021 + 60 -154.1396940773 0.225E-03 0.4021418745 0.0155204824 173.5812 + 62 -154.1396462637 0.221E-03 0.4018930921 0.0155108767 176.1910 + 67 -154.1396555872 0.210E-03 0.4019428867 0.0155150708 182.2671 + 68 -154.1396433590 0.207E-03 0.4019210378 0.0155111943 186.9770 + 69 -154.1396293997 0.204E-03 0.4018307320 0.0155088690 188.8001 + 74 -154.1396664402 0.190E-03 0.4019264992 0.0155208782 195.5541 + 77 -154.1396104014 0.191E-03 0.4016572259 0.0155097610 196.8591 + 79 -154.1395614817 0.180E-03 0.4013434023 0.0155004616 199.4481 + 80 -154.1395401525 0.179E-03 0.4012133725 0.0154964199 203.2941 + 82 -154.1395119061 0.176E-03 0.4010516785 0.0154907403 205.8228 + 84 -154.1394702223 0.178E-03 0.4007612590 0.0154847836 210.7461 + 90 -154.1394075083 0.177E-03 0.4004595376 0.0154712119 213.5766 + 91 -154.1394007107 0.175E-03 0.4004704171 0.0154681927 218.7361 + 92 -154.1394179408 0.174E-03 0.4004695990 0.0154741742 221.0350 + 93 -154.1393990621 0.174E-03 0.4003472839 0.0154715913 229.1291 + 103 -154.1393596144 0.164E-03 0.4000681904 0.0154674666 230.3470 + 104 -154.1393546127 0.162E-03 0.3999894807 0.0154679863 235.2756 + 105 -154.1393593618 0.161E-03 0.4000131673 0.0154690573 239.8311 + 110 -154.1393356167 0.150E-03 0.3998288298 0.0154660749 241.8500 + 114 -154.1393606897 0.147E-03 0.3998738764 0.0154724806 249.8520 + 115 -154.1393575964 0.145E-03 0.3997925823 0.0154735284 251.9908 + 125 -154.1394084080 0.136E-03 0.4000970756 0.0154811890 258.8042 + 126 -154.1394121666 0.135E-03 0.4001059642 0.0154822864 260.1960 + 128 -154.1394129684 0.133E-03 0.4001528274 0.0154818019 261.9465 + 131 -154.1393844037 0.134E-03 0.4000033772 0.0154752047 263.8181 + 135 -154.1393647408 0.131E-03 0.3999106250 0.0154712470 266.8378 +========== ================= =========== =============== =============== ================= + n_d = 897076 + Using pt2-matching weight in selection + # PT2 weight 1.082174 0.9240656 + # Total weight 1.082174 2.116145 + +.. >>>>> [ RES MEM : 3.347408 GB ] [ VIRT MEM : 11.828690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.976751 s ] [ CPU TIME: 47456.419922 s ] <<<<< .. + +* Number of generators 625865 + +.. >>>>> [ RES MEM : 3.347408 GB ] [ VIRT MEM : 11.828690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.978426 s ] [ CPU TIME: 47456.541725 s ] <<<<< .. + +* Number of selectors 625865 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 + Using pt2-matching weight in selection + # PT2 weight 1.498429 0.6673658 + # Total weight 1.498429 1.528293 +* Correlation ratio 0.8546582558784668 + +Summary at N_det = 634329 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11103144 -154.06429566 +# Excit. (au) 0.00000000 0.04673579 +# Excit. (eV) 0.00000000 1.27174608 +# PT2 -0.08039363 0.00013734 -0.07506909 0.00013098 +# rPT2 -0.07904407 0.00013503 -0.07392537 0.00012899 +# +# E+PT2 -154.19142507 0.00013734 -154.13936474 0.00013098 +# E+rPT2 -154.19007551 0.00013503 -154.13822102 0.00012899 +# Excit. (au) 0.00000000 0.00019423 0.05206033 0.00018979 +# Excit. (eV) 0.00000000 0.00528519 1.41663429 0.00516437 +# ============ ============================= ============================= + + N_det = 634329 + N_states = 2 + N_sop = 55606 + + * State 1 + < S^2 > = 1.863297412596699E-012 + E = -154.111031444054 + Variance = 0.416521409361771 + PT norm = 0.130665592953344 + PT2 = -8.039362669636457E-002 + rPT2 = -7.904406802371972E-002 + E+PT2 = -154.191425070750 +/- 1.373393054555781E-004 + E+rPT2 = -154.190075512077 +/- 1.350338061468751E-004 + + * State 2 + < S^2 > = 2.00000003023045 + E = -154.064295655329 + Variance = 0.399910625019107 + PT norm = 0.124383467554834 + PT2 = -7.506908544346828E-002 + rPT2 = -7.392536781831401E-002 + E+PT2 = -154.139364740772 +/- 1.309848251539423E-004 + E+rPT2 = -154.138221023147 +/- 1.289892013592561E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.673578872495909E-002 1.27174608433923 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.206032997785538E-002 1.41663428830480 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.185448893038824E-002 1.41103306591711 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.861289361332 + Vee = 148.860190553962 + Vecp = 0.000000000000000E+000 + T = 154.051495583276 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.477042585500 + Vee = 148.530491884767 + Vecp = 0.000000000000000E+000 + T = 154.043683265364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0968 -154.20851052 + -0.1328 -154.20638123 + -0.1760 -154.20407073 + -0.2367 -154.20299713 + -0.3053 -154.20218690 + -0.3735 -154.20087242 + -0.4699 -154.20370150 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0891 -154.17107178 0.03743874 1.01876049 + -0.1260 -154.16568653 0.04069471 1.10735988 + -0.1937 -154.15500924 0.04906149 1.33503169 + -0.2663 -154.15040424 0.05259289 1.43112607 + -0.3230 -154.14827376 0.05391315 1.46705198 + -0.3689 -154.14662348 0.05424894 1.47618942 + -0.4374 -154.14573286 0.05796863 1.57740750 + =========== =================== =================== =================== + +* Number of unique beta determinants 149817 +* Number of unique alpha determinants 149817 + +.. >>>>> [ RES MEM : 2.975620 GB ] [ VIRT MEM : 11.380848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 712.842378 s ] [ CPU TIME: 49278.039283 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1453936 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.370922036468983 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1094518726 0.000890 0.359E-02 -153.9589381766 1.992701 0.734E-01 + 2 -154.1197801215 0.000056 0.494E-03 -154.0590321143 1.999397 0.141E-01 + 3 -154.1203029732 0.000009 0.987E-04 -154.0697458979 1.999603 0.660E-03 + 4 -154.1204570040 0.000001 0.273E-04 -154.0712846470 1.999855 0.452E-03 + 5 -154.1204939658 0.000001 0.485E-05 -154.0720110766 1.999987 0.844E-04 + 6 -154.1205003379 0.000000 0.896E-06 -154.0722011272 1.999985 0.217E-04 + 7 -154.1205022915 0.000000 0.140E-06 -154.0722432774 1.999985 0.450E-05 + 8 -154.1205026302 0.000000 0.201E-07 -154.0722516517 1.999985 0.799E-06 + 9 -154.1205026754 0.000000 0.253E-08 -154.0722530956 1.999996 0.161E-06 + 10 -154.1205026804 0.000000 0.202E-09 -154.0722534948 2.000000 0.333E-07 + 11 -154.1205026808 0.000000 0.157E-10 -154.0722535775 2.000000 0.594E-08 + 12 -154.1205026808 0.000000 0.200E-11 -154.0722535881 2.000000 0.669E-09 + 13 -154.1205026808 -0.000000 0.191E-12 -154.0722535897 2.000000 0.191E-09 + 14 -154.1205026808 -0.000000 0.244E-13 -154.0722535900 2.000000 0.237E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.935333 GB ] [ VIRT MEM : 13.455181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1069.217867 s ] [ CPU TIME: 73346.490366 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.310551 GB ] [ VIRT MEM : 11.736420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1069.414896 s ] [ CPU TIME: 73353.448951 s ] <<<<< .. + +* Energy of state 1 -154.1205026808144 +* S^2 of state 1 -0.1217671798125799E-11 +* Energy of state 2 -154.0722535900335 +* S^2 of state 2 2.000000045728378 +* Saved determinants 1453936 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.498429 0.6673658 + # Total weight 1.498429 1.556235 + +.. >>>>> [ RES MEM : 2.960026 GB ] [ VIRT MEM : 11.364487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1092.147719 s ] [ CPU TIME: 73644.464738 s ] <<<<< .. + +* Number of generators 1427054 + +.. >>>>> [ RES MEM : 2.960026 GB ] [ VIRT MEM : 11.364487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1092.151261 s ] [ CPU TIME: 73644.714067 s ] <<<<< .. + +* Number of selectors 1427054 +* Number of comb teeth 100 +* pt2_n_tasks_max 143 +* PT2 Energy denominator -154.1205026808144 +* PT2 Energy denominator -154.0722535900335 + +.. >>>>> [ RES MEM : 3.449486 GB ] [ VIRT MEM : 11.867275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1093.378842 s ] [ CPU TIME: 73711.362884 s ] <<<<< .. + +* Number of generators 411209 + +.. >>>>> [ RES MEM : 3.449486 GB ] [ VIRT MEM : 11.867275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1093.380098 s ] [ CPU TIME: 73711.453916 s ] <<<<< .. + +* Number of selectors 411209 +* Number of comb teeth 100 +* pt2_n_tasks_max 42 +* Number of tasks 479705 +* Number of fragmented tasks 9408 +* Number of threads for PT2 72 +* Memory (Gb) 9.495227379463612 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1928084609 0.921E-03 0.3847624232 0.0148511927 28.5071 + 4 -154.1923669956 0.943E-03 0.3816489799 0.0147839202 32.8262 + 5 -154.1926927688 0.794E-03 0.3833437568 0.0148347408 38.4233 + 6 -154.1925042611 0.671E-03 0.3829118529 0.0147647666 43.6261 + 7 -154.1929064835 0.702E-03 0.3843378332 0.0148662789 44.6331 + 8 -154.1932298513 0.691E-03 0.3863598153 0.0149114207 51.1841 + 9 -154.1935100257 0.658E-03 0.3877449832 0.0149659065 56.3791 + 12 -154.1935789797 0.518E-03 0.3881235773 0.0149878246 59.3711 + 14 -154.1938797959 0.519E-03 0.3910600198 0.0150092605 63.4141 + 15 -154.1939663335 0.491E-03 0.3923229242 0.0150001905 66.1521 + 18 -154.1938875564 0.406E-03 0.3913832896 0.0149956834 69.5321 + 20 -154.1939047924 0.378E-03 0.3914111267 0.0149986109 76.4131 + 24 -154.1939190013 0.341E-03 0.3915879638 0.0149994924 80.1904 + 26 -154.1939028218 0.322E-03 0.3915216944 0.0149985676 84.1131 + 28 -154.1939916646 0.311E-03 0.3924015487 0.0150031417 90.1812 + 29 -154.1940712451 0.283E-03 0.3926264527 0.0150238926 92.0931 + 31 -154.1940620665 0.283E-03 0.3927516896 0.0150200581 94.7371 + 32 -154.1940402232 0.275E-03 0.3927211134 0.0150121221 97.8391 + 33 -154.1940402519 0.278E-03 0.3929168703 0.0150047128 99.3291 + 35 -154.1940328861 0.276E-03 0.3928745611 0.0150019716 104.0751 + 38 -154.1940041361 0.252E-03 0.3924594253 0.0150030307 106.2381 + 39 -154.1939895951 0.246E-03 0.3922167141 0.0150051293 107.8591 + 40 -154.1939905013 0.240E-03 0.3921567518 0.0150084578 110.0391 + 41 -154.1938790596 0.238E-03 0.3916438946 0.0149820977 113.9171 + 43 -154.1939909648 0.243E-03 0.3926900383 0.0149912018 115.3611 + 45 -154.1938768557 0.251E-03 0.3920189960 0.0149716505 118.7008 + 49 -154.1938112488 0.239E-03 0.3918609649 0.0149548252 122.1487 + 52 -154.1939109867 0.234E-03 0.3925285842 0.0149684900 123.3031 + 53 -154.1939163261 0.232E-03 0.3925910567 0.0149682165 126.8441 + 56 -154.1939104651 0.210E-03 0.3924739989 0.0149683077 129.9823 + 62 -154.1938648356 0.197E-03 0.3921887643 0.0149604060 133.4022 + 63 -154.1939306338 0.205E-03 0.3925508766 0.0149726064 137.8361 + 69 -154.1939888082 0.189E-03 0.3931063348 0.0149774675 139.6601 + 71 -154.1939746874 0.188E-03 0.3929744630 0.0149758301 141.9741 + 74 -154.1939993480 0.176E-03 0.3929692209 0.0149840928 144.5561 + 77 -154.1940045123 0.172E-03 0.3930930714 0.0149820469 146.7301 + 81 -154.1940037907 0.169E-03 0.3932273838 0.0149770785 150.3411 + 84 -154.1939592154 0.166E-03 0.3928205738 0.0149725807 154.8177 + 87 -154.1939467578 0.155E-03 0.3926407463 0.0149722750 157.3342 + 91 -154.1939595218 0.153E-03 0.3926720518 0.0149760409 160.6071 + 95 -154.1940432416 0.143E-03 0.3932796949 0.0149869491 163.4931 + 96 -154.1940544749 0.142E-03 0.3933797981 0.0149884658 167.3081 + 103 -154.1940380258 0.133E-03 0.3932657098 0.0149848293 169.6901 + 105 -154.1940303431 0.130E-03 0.3931840106 0.0149839334 171.0177 + 111 -154.1940517852 0.128E-03 0.3934408396 0.0149848879 173.6721 + 115 -154.1940534376 0.126E-03 0.3933343345 0.0149888252 177.0673 + 123 -154.1940902637 0.120E-03 0.3936911698 0.0149905935 178.7270 + 124 -154.1940882197 0.119E-03 0.3936846968 0.0149898949 183.7489 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.014606 GB ] [ VIRT MEM : 12.883083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.088961 s ] [ CPU TIME: 86910.041573 s ] <<<<< .. + +* Number of generators 1016669 + +.. >>>>> [ RES MEM : 4.014606 GB ] [ VIRT MEM : 12.883083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.091561 s ] [ CPU TIME: 86910.226141 s ] <<<<< .. + +* Number of selectors 1016669 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 +* Number of tasks 1357435 +* Number of fragmented tasks 25402 +* Number of threads for PT2 72 +* Memory (Gb) 9.527462518326939 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1406749561 0.123E-02 0.3759006851 0.0135385617 76.5292 + 4 -154.1401798862 0.966E-03 0.3722478092 0.0134751776 84.7120 + 5 -154.1400982981 0.735E-03 0.3712285037 0.0134870061 91.8972 + 6 -154.1407481337 0.905E-03 0.3751234452 0.0135972522 113.3792 + 8 -154.1407608905 0.655E-03 0.3752695612 0.0135865775 116.4616 + 9 -154.1408443783 0.581E-03 0.3754628135 0.0136124868 129.0362 + 11 -154.1410479365 0.494E-03 0.3766987768 0.0136503447 132.4352 + 12 -154.1411586347 0.464E-03 0.3774543954 0.0136629087 153.3822 + 14 -154.1409950262 0.446E-03 0.3764445648 0.0136385372 157.3493 + 15 -154.1411033935 0.429E-03 0.3771981788 0.0136575042 164.5512 + 17 -154.1410791843 0.376E-03 0.3770285530 0.0136562375 176.5580 + 18 -154.1411374568 0.341E-03 0.3770162330 0.0136787513 184.1059 + 20 -154.1410867200 0.312E-03 0.3768212270 0.0136654191 192.4112 + 21 -154.1410645276 0.297E-03 0.3761934064 0.0136792048 194.6112 + 22 -154.1411965038 0.297E-03 0.3770633416 0.0137000294 210.3662 + 23 -154.1412734517 0.294E-03 0.3774681393 0.0137136897 215.0232 + 25 -154.1414022368 0.285E-03 0.3788009964 0.0137204355 228.3312 + 28 -154.1415093327 0.317E-03 0.3797274155 0.0137278339 237.1227 + 29 -154.1414239040 0.318E-03 0.3791851376 0.0137158649 255.1126 + 32 -154.1413189293 0.295E-03 0.3785577742 0.0136960700 272.4572 + 35 -154.1414905280 0.284E-03 0.3795661729 0.0137272799 275.1491 + 36 -154.1415650070 0.286E-03 0.3798873205 0.0137441603 284.1512 + 37 -154.1414959454 0.287E-03 0.3794599588 0.0137317070 295.4272 + 40 -154.1415631309 0.272E-03 0.3797934482 0.0137439630 302.0194 + 41 -154.1415455808 0.266E-03 0.3797686834 0.0137399332 308.4352 + 43 -154.1414756356 0.251E-03 0.3793977180 0.0137281837 318.2172 + 45 -154.1415386373 0.261E-03 0.3795449485 0.0137446026 320.0509 + 47 -154.1413516010 0.258E-03 0.3783908586 0.0137157362 334.9582 + 49 -154.1412485313 0.266E-03 0.3775217781 0.0137057724 337.5565 + 50 -154.1413177520 0.270E-03 0.3779904570 0.0137162371 353.3773 + 54 -154.1413813683 0.258E-03 0.3784276870 0.0137273615 368.1852 + 55 -154.1413562343 0.257E-03 0.3783272064 0.0137225193 384.6012 + 63 -154.1413374426 0.248E-03 0.3784636016 0.0137110319 388.1982 + 69 -154.1413088111 0.225E-03 0.3785781092 0.0136970071 398.5892 + 71 -154.1413158207 0.230E-03 0.3785110130 0.0137016132 400.4282 + 72 -154.1413281609 0.228E-03 0.3785132144 0.0137087312 402.9341 + 73 -154.1413057298 0.226E-03 0.3783330476 0.0137058015 406.0352 + 74 -154.1412998914 0.223E-03 0.3783499250 0.0137035059 408.7012 + 75 -154.1413786417 0.234E-03 0.3789105213 0.0137150190 415.2719 + 77 -154.1413690137 0.228E-03 0.3789694263 0.0137109420 417.0073 + 78 -154.1413744019 0.225E-03 0.3789184299 0.0137144860 436.5542 + 84 -154.1414930437 0.228E-03 0.3796918760 0.0137347009 449.4212 + 86 -154.1415307932 0.224E-03 0.3797818905 0.0137455400 457.7123 + 87 -154.1415197106 0.222E-03 0.3797526774 0.0137422169 460.5772 + 92 -154.1414415967 0.213E-03 0.3790985633 0.0137337897 462.9271 + 93 -154.1414571723 0.214E-03 0.3792339798 0.0137359434 467.3482 + 96 -154.1414956688 0.211E-03 0.3796438967 0.0137378115 476.3284 + 97 -154.1414753371 0.209E-03 0.3795338415 0.0137344002 484.5717 + 101 -154.1415203536 0.209E-03 0.3798234176 0.0137417486 485.7358 + 104 -154.1414714788 0.205E-03 0.3796660406 0.0137299734 498.9822 + 105 -154.1415025143 0.205E-03 0.3798206321 0.0137358918 500.8912 + 110 -154.1415259660 0.199E-03 0.3799347613 0.0137402639 505.5472 + 111 -154.1415294539 0.197E-03 0.3799891978 0.0137399753 514.7002 + 114 -154.1415239172 0.192E-03 0.3798865221 0.0137409956 522.8369 + 120 -154.1415312519 0.183E-03 0.3801748056 0.0137333325 532.7422 + 123 -154.1415442697 0.180E-03 0.3802266337 0.0137362612 546.9573 + 125 -154.1415364800 0.178E-03 0.3801044210 0.0137364797 554.2219 + 126 -154.1415412822 0.177E-03 0.3801192353 0.0137378891 556.1812 + 127 -154.1415609751 0.176E-03 0.3802358893 0.0137415503 558.6992 + 131 -154.1415629374 0.174E-03 0.3801681230 0.0137438231 560.7279 + 133 -154.1415765977 0.172E-03 0.3802140145 0.0137472007 562.5065 + 135 -154.1415693696 0.172E-03 0.3802182538 0.0137447647 564.6432 + 136 -154.1415676529 0.171E-03 0.3801846972 0.0137450104 572.9704 + 137 -154.1415659289 0.168E-03 0.3801366004 0.0137464060 581.0415 + 142 -154.1416054848 0.165E-03 0.3803097620 0.0137553894 586.4363 + 143 -154.1416006201 0.164E-03 0.3802389088 0.0137559454 596.3992 + 147 -154.1415936016 0.161E-03 0.3803006867 0.0137514894 600.1295 + 149 -154.1415785652 0.157E-03 0.3803807187 0.0137429189 604.2622 + 150 -154.1415667606 0.156E-03 0.3803363026 0.0137399995 607.7084 + 152 -154.1415570678 0.154E-03 0.3802744105 0.0137382765 628.1912 + 159 -154.1415489805 0.152E-03 0.3801752049 0.0137378786 632.5472 + 160 -154.1415323884 0.152E-03 0.3800600407 0.0137357315 635.0493 + 165 -154.1415420020 0.150E-03 0.3801011572 0.0137375008 653.2622 + 172 -154.1415436696 0.141E-03 0.3800110961 0.0137410486 664.1606 + 174 -154.1415106712 0.141E-03 0.3797919885 0.0137357317 668.0102 + 177 -154.1415167088 0.139E-03 0.3798206974 0.0137370905 669.9662 + 180 -154.1414979791 0.137E-03 0.3796402345 0.0137355308 673.8093 + 181 -154.1415142842 0.135E-03 0.3797614360 0.0137373662 678.1770 + 182 -154.1415074228 0.135E-03 0.3797068301 0.0137365103 688.2802 + 190 -154.1414836438 0.130E-03 0.3796721121 0.0137294665 689.8452 + 192 -154.1415084097 0.127E-03 0.3798334082 0.0137334968 699.3853 + 197 -154.1414939582 0.125E-03 0.3797135736 0.0137317147 700.9474 + 198 -154.1414987616 0.125E-03 0.3797145285 0.0137334021 708.0399 +========== ================= =========== =============== =============== ================= + n_d = 2056176 + Using pt2-matching weight in selection + # PT2 weight 1.498429 0.6673658 + # Total weight 1.498429 1.556235 + +.. >>>>> [ RES MEM : 4.438572 GB ] [ VIRT MEM : 12.845848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1994.451039 s ] [ CPU TIME: 137434.749378 s ] <<<<< .. + +* Number of generators 1427054 + +.. >>>>> [ RES MEM : 4.438572 GB ] [ VIRT MEM : 12.845848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1994.454996 s ] [ CPU TIME: 137435.029735 s ] <<<<< .. + +* Number of selectors 1427054 +* Number of comb teeth 100 +* pt2_n_tasks_max 143 + Using pt2-matching weight in selection + # PT2 weight 1.520598 0.6576359 + # Total weight 1.520598 1.533546 +* Correlation ratio 0.8674067054722348 + +Summary at N_det = 1453936 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12050268 -154.07225359 +# Excit. (au) 0.00000000 0.04824909 +# Excit. (eV) 0.00000000 1.31292515 +# PT2 -0.07358554 0.00011933 -0.06921608 0.00012425 +# rPT2 -0.07249879 0.00011757 -0.06827861 0.00012257 +# +# E+PT2 -154.19408822 0.00011933 -154.14146967 0.00012425 +# E+rPT2 -154.19300147 0.00011757 -154.14053220 0.00012257 +# Excit. (au) 0.00000000 0.00016876 0.05261855 0.00017228 +# Excit. (eV) 0.00000000 0.00459227 1.43182422 0.00468790 +# ============ ============================= ============================= + + N_det = 1453936 + N_states = 2 + N_sop = 105562 + + * State 1 + < S^2 > = -1.217671798125799E-012 + E = -154.120502680814 + Variance = 0.393684696836298 + PT norm = 0.122433226475433 + PT2 = -7.358553887938660E-002 + rPT2 = -7.249878963904427E-002 + E+PT2 = -154.194088219694 +/- 1.193331650785544E-004 + E+rPT2 = -154.193001470453 +/- 1.175707912688127E-004 + + * State 2 + < S^2 > = 2.00000004572838 + E = -154.072253590033 + Variance = 0.379463809580347 + PT norm = 0.117175594414657 + PT2 = -6.921608025771445E-002 + rPT2 = -6.827860679796889E-002 + E+PT2 = -154.141469670291 +/- 1.242537772272133E-004 + E+rPT2 = -154.140532196831 +/- 1.225708645573548E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.824909078087103E-002 1.31292514682076 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.261854940254318E-002 1.43182421848286 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.246927362193787E-002 1.42776221600787 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.869644868666 + Vee = 148.843923661083 + Vecp = 0.000000000000000E+000 + T = 154.066646746728 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.599908201509 + Vee = 148.605552856871 + Vecp = 0.000000000000000E+000 + T = 154.083529974565 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0790 -154.22541085 + -0.0968 -154.21274913 + -0.1328 -154.20853448 + -0.1760 -154.20588098 + -0.2367 -154.20447009 + -0.3053 -154.20347891 + -0.3735 -154.20218351 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0739 -154.16847808 0.05693278 1.54922033 + -0.0891 -154.17042423 0.04232490 1.15171960 + -0.1260 -154.16639723 0.04213724 1.14661323 + -0.1937 -154.15709327 0.04878772 1.32758187 + -0.2663 -154.15270281 0.05176728 1.40865987 + -0.3230 -154.15059557 0.05288334 1.43902964 + -0.3689 -154.14900468 0.05317884 1.44707043 + =========== =================== =================== =================== + +* Number of unique beta determinants 323958 +* Number of unique alpha determinants 323958 + +.. >>>>> [ RES MEM : 3.797493 GB ] [ VIRT MEM : 12.656208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2090.713576 s ] [ CPU TIME: 144132.279484 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3510286 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.612499829381704 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1205026891 0.000000 0.190E-02 -154.0722535921 2.000000 0.102E-02 + 2 -154.1276207217 0.000000 0.537E-03 -154.0760781253 2.000000 0.800E-04 + 3 -154.1280367680 0.000000 0.119E-03 -154.0761560758 2.000000 0.134E-04 + 4 -154.1282635201 0.000000 0.455E-04 -154.0761845288 2.000000 0.525E-05 + 5 -154.1283643800 0.000000 0.761E-05 -154.0761948880 2.000000 0.457E-06 + 6 -154.1283869671 0.000000 0.321E-05 -154.0761962505 2.000000 0.113E-06 + 7 -154.1283946342 0.000000 0.616E-06 -154.0761965039 2.000000 0.126E-07 + 8 -154.1283959810 0.000000 0.131E-06 -154.0761965335 2.000000 0.252E-08 + 9 -154.1283962495 0.000000 0.163E-07 -154.0761965379 2.000000 0.205E-09 + 10 -154.1283962877 0.000000 0.161E-08 -154.0761965384 2.000000 0.205E-10 + 11 -154.1283962912 0.000000 0.136E-09 -154.0761965384 2.000000 0.191E-11 + 12 -154.1283962915 0.000000 0.122E-10 -154.0761965384 2.000000 0.253E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.786671 GB ] [ VIRT MEM : 17.115246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3229.126800 s ] [ CPU TIME: 222318.753655 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.072903 GB ] [ VIRT MEM : 12.943356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3229.516090 s ] [ CPU TIME: 222325.308241 s ] <<<<< .. + +* Energy of state 1 -154.1283962915144 +* S^2 of state 1 0.4997917638254423E-11 +* Energy of state 2 -154.0761965384063 +* S^2 of state 2 1.999999935953121 +* Saved determinants 3510286 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.520598 0.6576359 + # Total weight 1.520598 1.521690 + +.. >>>>> [ RES MEM : 3.807590 GB ] [ VIRT MEM : 12.667892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3284.181983 s ] [ CPU TIME: 222934.603480 s ] <<<<< .. + +* Number of generators 3428516 + +.. >>>>> [ RES MEM : 3.807590 GB ] [ VIRT MEM : 12.667892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3284.189747 s ] [ CPU TIME: 222935.160902 s ] <<<<< .. + +* Number of selectors 3428516 +* Number of comb teeth 100 +* pt2_n_tasks_max 343 +* PT2 Energy denominator -154.1283962915144 +* PT2 Energy denominator -154.0761965384063 + +.. >>>>> [ RES MEM : 4.977432 GB ] [ VIRT MEM : 13.914810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3287.048361 s ] [ CPU TIME: 223066.091088 s ] <<<<< .. + +* Number of generators 1632699 + +.. >>>>> [ RES MEM : 4.977432 GB ] [ VIRT MEM : 13.914810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3287.052151 s ] [ CPU TIME: 223066.094809 s ] <<<<< .. + +* Number of selectors 1632699 +* Number of comb teeth 100 +* pt2_n_tasks_max 164 +* Number of tasks 1837806 +* Number of fragmented tasks 10217 +* Number of threads for PT2 72 +* Memory (Gb) 9.993640347309411 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1960986230 0.105E-02 0.3689688027 0.0134736176 174.0084 + 5 -154.1959743060 0.391E-03 0.3674770150 0.0134686755 200.4264 + 6 -154.1958294156 0.350E-03 0.3662042449 0.0134562767 202.2334 + 7 -154.1960871078 0.398E-03 0.3678779855 0.0134877850 233.0614 + 8 -154.1957446532 0.493E-03 0.3660215972 0.0134275995 245.1624 + 9 -154.1956408569 0.442E-03 0.3659798240 0.0133918936 273.3479 + 12 -154.1961220091 0.468E-03 0.3696351830 0.0134513931 287.0604 + 13 -154.1959336732 0.471E-03 0.3683118074 0.0134221456 288.2763 + 14 -154.1959732833 0.445E-03 0.3684111594 0.0134341977 306.6814 + 15 -154.1961760432 0.462E-03 0.3694992985 0.0134707026 326.7014 + 18 -154.1961017017 0.391E-03 0.3693681192 0.0134477056 347.0829 + 20 -154.1959960478 0.372E-03 0.3688528032 0.0134256953 376.5374 + 24 -154.1957753520 0.368E-03 0.3670577058 0.0134027189 399.1305 + 27 -154.1958911313 0.339E-03 0.3679677864 0.0134206629 401.8624 + 28 -154.1958623785 0.328E-03 0.3678267473 0.0134139000 427.0437 + 29 -154.1959176897 0.322E-03 0.3681168835 0.0134236864 438.7984 + 30 -154.1957748267 0.302E-03 0.3673426071 0.0133940534 457.6244 + 32 -154.1958508884 0.288E-03 0.3679285692 0.0134029289 463.4134 + 33 -154.1958709966 0.261E-03 0.3680382946 0.0134048870 489.8092 + 38 -154.1959784718 0.236E-03 0.3690924141 0.0134115022 493.5204 + 39 -154.1960004127 0.231E-03 0.3692279748 0.0134140686 501.9954 + 41 -154.1961398524 0.238E-03 0.3698871412 0.0134451784 520.9124 + 42 -154.1961130533 0.234E-03 0.3699442506 0.0134344693 527.4956 + 43 -154.1961315663 0.231E-03 0.3700242264 0.0134380953 542.2894 + 46 -154.1961914914 0.219E-03 0.3705123958 0.0134447576 545.2296 + 47 -154.1962254751 0.219E-03 0.3706657179 0.0134508616 555.3334 + 49 -154.1961957945 0.212E-03 0.3704923919 0.0134472772 564.9604 + 50 -154.1961782345 0.199E-03 0.3703209456 0.0134476310 572.3884 + 51 -154.1961504921 0.197E-03 0.3700989908 0.0134448783 592.0896 + 60 -154.1961446614 0.170E-03 0.3699630588 0.0134466604 593.4426 + 62 -154.1961450115 0.166E-03 0.3700298182 0.0134457984 603.5084 + 63 -154.1961703988 0.166E-03 0.3702495852 0.0134480807 612.0144 + 68 -154.1961937031 0.164E-03 0.3704306412 0.0134509156 617.8796 + 69 -154.1962049273 0.162E-03 0.3706023233 0.0134499222 627.9782 + 74 -154.1962737656 0.168E-03 0.3708624606 0.0134657037 648.4532 + 77 -154.1962988843 0.170E-03 0.3708929465 0.0134733096 650.3665 + 80 -154.1963044216 0.167E-03 0.3708853135 0.0134744421 665.0092 + 84 -154.1963403528 0.160E-03 0.3711800153 0.0134786050 668.0421 + 85 -154.1963504234 0.158E-03 0.3712690516 0.0134791117 682.3156 + 91 -154.1964111561 0.152E-03 0.3717830192 0.0134855931 692.5754 + 96 -154.1964113415 0.148E-03 0.3721134837 0.0134758040 714.7520 + 97 -154.1964113834 0.147E-03 0.3720592754 0.0134773493 725.6443 + 103 -154.1964247997 0.140E-03 0.3720096534 0.0134840712 736.5546 + 105 -154.1964079307 0.140E-03 0.3717275073 0.0134877109 764.7013 + 123 -154.1963772076 0.132E-03 0.3716076664 0.0134805892 771.2225 + 124 -154.1963884825 0.132E-03 0.3717040198 0.0134816840 777.6067 + 134 -154.1964110180 0.123E-03 0.3719174295 0.0134835207 792.3819 + 137 -154.1964072881 0.121E-03 0.3718845376 0.0134835762 797.6874 + 138 -154.1964106108 0.121E-03 0.3719288052 0.0134836662 805.3107 + 147 -154.1964536703 0.116E-03 0.3721160586 0.0134936787 812.4094 + 149 -154.1964749918 0.112E-03 0.3723792633 0.0134937525 825.5964 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.562180 GB ] [ VIRT MEM : 15.005829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4120.769618 s ] [ CPU TIME: 281780.766975 s ] <<<<< .. + +* Number of generators 1795836 + +.. >>>>> [ RES MEM : 5.562180 GB ] [ VIRT MEM : 15.005829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4120.773863 s ] [ CPU TIME: 281780.771141 s ] <<<<< .. + +* Number of selectors 1795836 +* Number of comb teeth 100 +* pt2_n_tasks_max 180 +* Number of tasks 2320100 +* Number of fragmented tasks 26599 +* Number of threads for PT2 72 +* Memory (Gb) 10.00231948390603 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1427387387 0.185E-02 0.3704685674 0.0129340364 176.2800 + 4 -154.1418641115 0.154E-02 0.3639870208 0.0128140094 201.0217 + 6 -154.1425724175 0.116E-02 0.3687393982 0.0129200153 233.6416 + 7 -154.1424904372 0.974E-03 0.3686539582 0.0128858929 259.3933 + 8 -154.1425513398 0.840E-03 0.3691235619 0.0128996730 288.5283 + 9 -154.1425583384 0.738E-03 0.3697142626 0.0128917404 330.6727 + 12 -154.1428786484 0.601E-03 0.3723156100 0.0129301287 338.1717 + 13 -154.1429075977 0.553E-03 0.3727193202 0.0129317274 353.1409 + 15 -154.1428706250 0.495E-03 0.3727857774 0.0129112929 377.4149 + 16 -154.1427477606 0.477E-03 0.3721640113 0.0128920995 390.1583 + 18 -154.1424520448 0.487E-03 0.3704314956 0.0128356298 405.5386 + 19 -154.1427226744 0.536E-03 0.3719425714 0.0128889594 438.9497 + 20 -154.1427435232 0.492E-03 0.3717749061 0.0128987800 452.0748 + 22 -154.1425367185 0.470E-03 0.3705750804 0.0128604675 474.4851 + 24 -154.1424190290 0.442E-03 0.3698825497 0.0128392370 487.6905 + 25 -154.1422308323 0.464E-03 0.3684410605 0.0128144914 490.4762 + 26 -154.1422093223 0.446E-03 0.3685613028 0.0128016394 498.9207 + 27 -154.1422679947 0.406E-03 0.3686469865 0.0128196470 516.3470 + 28 -154.1422259523 0.393E-03 0.3685426177 0.0128074300 540.7599 + 29 -154.1423234892 0.392E-03 0.3692072385 0.0128188377 554.9871 + 30 -154.1421960614 0.400E-03 0.3682941397 0.0128020080 566.2354 + 31 -154.1422364453 0.389E-03 0.3686084872 0.0128049154 586.6833 + 32 -154.1424403413 0.399E-03 0.3696819990 0.0128427624 601.9428 + 34 -154.1423281125 0.385E-03 0.3688092989 0.0128296510 603.8787 + 35 -154.1422576880 0.380E-03 0.3683253238 0.0128193281 640.5117 + 39 -154.1422152041 0.353E-03 0.3682017303 0.0128088049 654.0218 + 41 -154.1422552246 0.341E-03 0.3685506351 0.0128137716 675.6067 + 42 -154.1421910466 0.339E-03 0.3679002847 0.0128098844 694.1837 + 43 -154.1421553943 0.333E-03 0.3674768726 0.0128098711 699.0831 + 45 -154.1421314077 0.331E-03 0.3674232479 0.0128042409 730.2040 + 47 -154.1422093475 0.315E-03 0.3680459690 0.0128112484 737.9627 + 48 -154.1421618940 0.312E-03 0.3676735516 0.0128060995 742.2157 + 50 -154.1422077504 0.311E-03 0.3679244115 0.0128136398 772.8038 + 51 -154.1422755241 0.313E-03 0.3683617796 0.0128257162 788.2273 + 54 -154.1422895490 0.299E-03 0.3684037096 0.0128298689 791.4942 + 55 -154.1423055504 0.304E-03 0.3682944009 0.0128413526 800.5692 + 59 -154.1422627256 0.287E-03 0.3681496250 0.0128316583 812.6630 + 62 -154.1422516974 0.274E-03 0.3680812663 0.0128295067 823.3759 + 63 -154.1422741096 0.271E-03 0.3681348449 0.0128354107 870.3942 + 69 -154.1422243477 0.262E-03 0.3678991276 0.0128244091 879.1758 + 73 -154.1421283643 0.246E-03 0.3673168607 0.0128106398 882.1745 + 74 -154.1421316919 0.242E-03 0.3672653899 0.0128135875 925.7489 + 77 -154.1421663887 0.238E-03 0.3675850606 0.0128155052 936.3175 + 78 -154.1422450737 0.247E-03 0.3680211660 0.0128302397 954.6105 + 80 -154.1422059830 0.243E-03 0.3678366331 0.0128218473 968.0708 + 86 -154.1421901293 0.226E-03 0.3676351927 0.0128233327 975.4437 + 87 -154.1421879464 0.223E-03 0.3676337118 0.0128225806 990.4768 + 89 -154.1421592835 0.219E-03 0.3673461698 0.0128205218 999.7017 + 91 -154.1422023941 0.221E-03 0.3676084372 0.0128264439 1022.6209 + 96 -154.1422266525 0.214E-03 0.3677354085 0.0128309242 1053.5718 + 97 -154.1421952332 0.214E-03 0.3675178510 0.0128262402 1060.8389 + 105 -154.1422017551 0.202E-03 0.3675816562 0.0128250262 1091.5470 + 110 -154.1422113042 0.196E-03 0.3677117076 0.0128239292 1104.5997 + 113 -154.1422324590 0.199E-03 0.3677451557 0.0128309868 1131.1067 + 114 -154.1422397505 0.197E-03 0.3677729325 0.0128329273 1146.3133 + 118 -154.1422315758 0.192E-03 0.3676568115 0.0128332543 1153.2867 + 120 -154.1422496706 0.189E-03 0.3678462178 0.0128345859 1155.3477 + 123 -154.1422294642 0.186E-03 0.3676931791 0.0128320273 1167.6454 + 125 -154.1421876506 0.186E-03 0.3674243506 0.0128256553 1195.6817 + 128 -154.1421660668 0.180E-03 0.3672345299 0.0128236562 1214.9029 + 134 -154.1422027835 0.174E-03 0.3674911160 0.0128300029 1220.6836 + 138 -154.1422294281 0.168E-03 0.3675135831 0.0128387896 1251.6507 + 143 -154.1422292117 0.164E-03 0.3676349749 0.0128349507 1261.3720 + 146 -154.1422282929 0.162E-03 0.3676895107 0.0128320791 1269.7215 + 147 -154.1422031188 0.163E-03 0.3675194642 0.0128282577 1287.5673 + 148 -154.1422104529 0.162E-03 0.3675699385 0.0128296478 1292.4151 + 149 -154.1421996050 0.161E-03 0.3674921502 0.0128283509 1315.3367 + 153 -154.1421889555 0.158E-03 0.3674905935 0.0128249708 1319.3376 + 155 -154.1421811216 0.158E-03 0.3674737213 0.0128226136 1336.7888 + 159 -154.1421878061 0.150E-03 0.3675388248 0.0128217423 1343.3600 + 160 -154.1421827469 0.149E-03 0.3674898874 0.0128214621 1348.5013 + 165 -154.1421557709 0.148E-03 0.3672863780 0.0128181473 1367.4487 + 167 -154.1421737599 0.147E-03 0.3673514156 0.0128219639 1369.9539 + 168 -154.1421880572 0.147E-03 0.3674422564 0.0128244751 1371.8080 + 169 -154.1421888021 0.146E-03 0.3674654530 0.0128241897 1394.6927 + 174 -154.1422097505 0.141E-03 0.3675497354 0.0128297133 1417.0942 + 175 -154.1422094644 0.140E-03 0.3675382981 0.0128302099 1425.7827 + 179 -154.1422042819 0.140E-03 0.3674935507 0.0128294647 1431.1277 + 182 -154.1421912777 0.138E-03 0.3673701126 0.0128286087 1444.4974 + 186 -154.1421763134 0.136E-03 0.3672681672 0.0128262633 1459.5124 + 188 -154.1421691010 0.134E-03 0.3672383434 0.0128244491 1465.0812 + 190 -154.1421666415 0.133E-03 0.3671167055 0.0128277867 1471.2175 + 191 -154.1421894677 0.134E-03 0.3672603649 0.0128315829 1474.2234 + 192 -154.1422053886 0.134E-03 0.3674061368 0.0128327718 1499.0215 + 198 -154.1421409812 0.134E-03 0.3669801106 0.0128222595 1512.0249 + 203 -154.1420841622 0.129E-03 0.3665444658 0.0128149907 1529.1100 + 204 -154.1420846578 0.129E-03 0.3665396739 0.0128153558 1536.3445 + 213 -154.1420860935 0.127E-03 0.3665468927 0.0128158406 1539.5963 + 215 -154.1421000128 0.127E-03 0.3666670451 0.0128174337 1541.3871 + 216 -154.1421014504 0.126E-03 0.3666887036 0.0128171304 1548.8789 + 217 -154.1421081557 0.124E-03 0.3666792567 0.0128200079 1560.3496 + 218 -154.1421045981 0.124E-03 0.3666787142 0.0128188741 1567.5764 + 222 -154.1421264161 0.122E-03 0.3668400563 0.0128213908 1580.1202 + 230 -154.1421386224 0.121E-03 0.3668799887 0.0128243258 1605.6858 +========== ================= =========== =============== =============== ================= + n_d = 4964294 + Using pt2-matching weight in selection + # PT2 weight 1.520598 0.6576359 + # Total weight 1.520598 1.521690 + +.. >>>>> [ RES MEM : 5.300106 GB ] [ VIRT MEM : 13.851009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5737.833276 s ] [ CPU TIME: 395824.792102 s ] <<<<< .. + +* Number of generators 3428516 + +.. >>>>> [ RES MEM : 5.300106 GB ] [ VIRT MEM : 13.851009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5737.841038 s ] [ CPU TIME: 395824.799792 s ] <<<<< .. + +* Number of selectors 3428516 +* Number of comb teeth 100 +* pt2_n_tasks_max 343 + Using pt2-matching weight in selection + # PT2 weight 1.372737 0.7284715 + # Total weight 1.372737 1.685595 +* Correlation ratio 0.8777199572949984 + +Summary at N_det = 3510286 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12839629 -154.07619654 +# Excit. (au) 0.00000000 0.05219975 +# Excit. (eV) 0.00000000 1.42042819 +# PT2 -0.06808030 0.00011121 -0.06592352 0.00011720 +# rPT2 -0.06717385 0.00010973 -0.06508915 0.00011572 +# +# E+PT2 -154.19647659 0.00011121 -154.14212006 0.00011720 +# E+rPT2 -154.19557014 0.00010973 -154.14128569 0.00011572 +# Excit. (au) 0.00000000 0.00015727 0.05435653 0.00016157 +# Excit. (eV) 0.00000000 0.00427955 1.47911711 0.00439642 +# ============ ============================= ============================= + + N_det = 3510286 + N_states = 2 + N_sop = 191138 + + * State 1 + < S^2 > = 4.997917638254423E-012 + E = -154.128396291514 + Variance = 0.372415068650946 + PT norm = 0.116163936169822 + PT2 = -6.808029969972369E-002 + rPT2 = -6.717385170985499E-002 + E+PT2 = -154.196476591214 +/- 1.112069436763318E-004 + E+rPT2 = -154.195570143224 +/- 1.097262905211686E-004 + + * State 2 + < S^2 > = 1.99999993595312 + E = -154.076196538406 + Variance = 0.366843269349091 + PT norm = 0.113220352844236 + PT2 = -6.592352230062754E-002 + rPT2 = -6.508915430572602E-002 + E+PT2 = -154.142120060707 +/- 1.172021365876159E-004 + E+rPT2 = -154.141285692712 +/- 1.157187554166761E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.219975310814107E-002 1.42042818640398 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.435653050723722E-002 1.47911711167779 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.428445051228437E-002 1.47715571434523 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.888793932537 + Vee = 148.834321087250 + Vecp = 0.000000000000000E+000 + T = 154.087504773732 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.646641834660 + Vee = 148.629197401129 + Vecp = 0.000000000000000E+000 + T = 154.102676115084 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0725 -154.22797383 + -0.0790 -154.22658626 + -0.0968 -154.21600643 + -0.1328 -154.21059354 + -0.1760 -154.20759204 + -0.2367 -154.20590326 + -0.3053 -154.20475622 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0683 -154.15666276 0.07131108 1.94047406 + -0.0739 -154.16447666 0.06210959 1.69008879 + -0.0891 -154.16886275 0.04714368 1.28284535 + -0.1260 -154.16626951 0.04432403 1.20611875 + -0.1937 -154.15804074 0.04955129 1.34835991 + -0.2663 -154.15393171 0.05197154 1.41421822 + -0.3230 -154.15191925 0.05283698 1.43776794 + =========== =================== =================== =================== + +* Number of unique beta determinants 738294 +* Number of unique alpha determinants 738294 + +.. >>>>> [ RES MEM : 6.278259 GB ] [ VIRT MEM : 16.282364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6154.201772 s ] [ CPU TIME: 424835.627211 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8474589 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.42018793150783 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1283962919 0.000000 0.116E-02 -154.0761965391 2.000000 0.675E-03 + 2 -154.1330139011 0.000000 0.192E-03 -154.0789720693 2.000000 0.394E-04 + 3 -154.1331681395 0.000000 0.346E-04 -154.0790101242 2.000000 0.541E-05 + 4 -154.1332387667 0.000000 0.140E-04 -154.0790191673 2.000000 0.101E-05 + 5 -154.1332744537 0.000000 0.438E-05 -154.0790214945 2.000000 0.276E-06 + 6 -154.1332861519 0.000000 0.160E-05 -154.0790219507 2.000000 0.585E-07 + 7 -154.1332906653 0.000000 0.435E-06 -154.0790220416 2.000000 0.904E-08 + 8 -154.1332914515 0.000000 0.852E-07 -154.0790220584 2.000000 0.139E-08 + 9 -154.1332916479 0.000000 0.186E-07 -154.0790220615 2.000000 0.337E-09 + 10 -154.1332916918 0.000000 0.207E-08 -154.0790220621 2.000000 0.638E-10 + 11 -154.1332916969 0.000000 0.207E-09 -154.0790220622 2.000000 0.180E-10 + 12 -154.1332916973 0.000000 0.197E-10 -154.0790220623 2.000000 0.496E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.183434 GB ] [ VIRT MEM : 26.496502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11163.343621 s ] [ CPU TIME: 768531.764639 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.154495 GB ] [ VIRT MEM : 16.144920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11164.305968 s ] [ CPU TIME: 768538.874889 s ] <<<<< .. + +* Energy of state 1 -154.1332916973140 +* S^2 of state 1 0.7538884909055691E-11 +* Energy of state 2 -154.0790220622588 +* S^2 of state 2 1.999999946953422 +* Saved determinants 8474589 + Using pt2-matching weight in selection + # PT2 weight 1.372737 0.7284715 + # Total weight 1.372737 1.670535 + +.. >>>>> [ RES MEM : 6.049507 GB ] [ VIRT MEM : 15.410938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11294.565417 s ] [ CPU TIME: 769882.812284 s ] <<<<< .. + +* Number of generators 8203206 + +.. >>>>> [ RES MEM : 6.049507 GB ] [ VIRT MEM : 15.410938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11294.583518 s ] [ CPU TIME: 769884.094864 s ] <<<<< .. + +* Number of selectors 8203206 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1332916973140 +* PT2 Energy denominator -154.0790220622588 + +.. >>>>> [ RES MEM : 7.355705 GB ] [ VIRT MEM : 16.826809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11301.421912 s ] [ CPU TIME: 770235.123455 s ] <<<<< .. + +* Number of generators 3900389 + +.. >>>>> [ RES MEM : 7.355705 GB ] [ VIRT MEM : 16.826809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11301.430250 s ] [ CPU TIME: 770235.131717 s ] <<<<< .. + +* Number of selectors 3900389 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4322999 +* Number of fragmented tasks 10825 +* Number of threads for PT2 72 +* Memory (Gb) 9.374455101899803 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1970483410 0.139E-02 0.3533050500 0.0124363704 493.9094 + 4 -154.1971634117 0.103E-02 0.3544423151 0.0124525864 559.0589 + 5 -154.1976866774 0.964E-03 0.3585999186 0.0125180639 652.7563 + 6 -154.1977880591 0.783E-03 0.3573652853 0.0125994236 692.9999 + 7 -154.1979813553 0.686E-03 0.3586629742 0.0126266029 779.3556 + 8 -154.1978135354 0.648E-03 0.3583901168 0.0125710640 857.0948 + 9 -154.1977315498 0.607E-03 0.3579098232 0.0125540467 904.4004 + 10 -154.1975828447 0.562E-03 0.3568816090 0.0125326332 925.6479 + 11 -154.1976860606 0.518E-03 0.3574337625 0.0125518527 959.0760 + 12 -154.1976051271 0.479E-03 0.3573472455 0.0125279583 993.2722 + 13 -154.1975757267 0.456E-03 0.3566724092 0.0125333143 1014.4264 + 14 -154.1974820274 0.432E-03 0.3564474082 0.0125094047 1072.3417 + 15 -154.1975633739 0.410E-03 0.3565869672 0.0125390770 1107.4390 + 17 -154.1975097469 0.358E-03 0.3566941984 0.0125171734 1127.5628 + 18 -154.1976072774 0.351E-03 0.3573081468 0.0125313362 1212.6289 + 19 -154.1976711403 0.332E-03 0.3577739467 0.0125393998 1237.9803 + 20 -154.1975710279 0.331E-03 0.3573775768 0.0125149564 1332.1486 + 22 -154.1977907798 0.340E-03 0.3584642581 0.0125568006 1349.8784 + 24 -154.1976886910 0.319E-03 0.3578857562 0.0125349253 1354.9810 + 25 -154.1977715681 0.301E-03 0.3584106707 0.0125491084 1367.7501 + 26 -154.1976939957 0.300E-03 0.3577522278 0.0125413259 1442.6880 + 27 -154.1977768524 0.300E-03 0.3582714879 0.0125551919 1491.4249 + 28 -154.1979216086 0.324E-03 0.3590217246 0.0125845030 1511.3915 + 29 -154.1978260455 0.327E-03 0.3582300549 0.0125738845 1566.1849 + 30 -154.1976990825 0.341E-03 0.3573779069 0.0125550247 1597.2399 + 31 -154.1976464391 0.343E-03 0.3567900756 0.0125531236 1618.0067 + 32 -154.1976417478 0.333E-03 0.3569749819 0.0125475743 1650.9309 + 33 -154.1977149013 0.331E-03 0.3573220151 0.0125628705 1664.8209 + 34 -154.1977418577 0.320E-03 0.3574045206 0.0125690936 1736.3209 + 36 -154.1977326688 0.306E-03 0.3577428637 0.0125560895 1745.2998 + 37 -154.1976732462 0.305E-03 0.3572615170 0.0125495702 1764.2584 + 38 -154.1976543394 0.297E-03 0.3571621944 0.0125451002 1766.2270 + 39 -154.1975878572 0.297E-03 0.3566219277 0.0125371234 1778.9799 + 40 -154.1975267043 0.296E-03 0.3562527044 0.0125258679 1791.9130 + 41 -154.1975050491 0.289E-03 0.3560031200 0.0125254813 1853.3959 + 42 -154.1975272321 0.290E-03 0.3562136813 0.0125257678 1909.2229 + 43 -154.1975198436 0.283E-03 0.3562928128 0.0125215083 1932.7387 + 44 -154.1975363712 0.277E-03 0.3564050864 0.0125238597 1974.8249 + 47 -154.1974880039 0.273E-03 0.3556960693 0.0125283655 2022.9389 + 48 -154.1974865764 0.265E-03 0.3557549130 0.0125282917 2026.3090 + 50 -154.1975589721 0.264E-03 0.3564701216 0.0125346615 2052.8971 + 51 -154.1975575206 0.259E-03 0.3565099407 0.0125335379 2060.8794 + 52 -154.1975470133 0.256E-03 0.3564550825 0.0125318836 2090.2677 + 53 -154.1974802941 0.260E-03 0.3559385454 0.0125231409 2097.7358 + 54 -154.1974890241 0.255E-03 0.3559080627 0.0125276049 2114.1564 + 55 -154.1975464054 0.256E-03 0.3563406704 0.0125350848 2136.8329 + 58 -154.1974283872 0.237E-03 0.3556045518 0.0125156943 2140.7930 + 59 -154.1974273419 0.233E-03 0.3555683869 0.0125164725 2153.9268 + 61 -154.1974806931 0.238E-03 0.3559277275 0.0125253558 2181.4598 + 63 -154.1974872443 0.234E-03 0.3558162238 0.0125305197 2192.6340 + 65 -154.1974183153 0.229E-03 0.3555591013 0.0125137958 2202.1477 + 67 -154.1974332322 0.231E-03 0.3557562217 0.0125135427 2207.8360 + 68 -154.1974325159 0.228E-03 0.3558051068 0.0125118278 2244.9903 + 69 -154.1974042985 0.226E-03 0.3557119398 0.0125045444 2253.0389 + 72 -154.1974017815 0.235E-03 0.3556079281 0.0125078826 2256.3418 + 74 -154.1973631611 0.231E-03 0.3552306551 0.0125052283 2338.8697 + 77 -154.1974589016 0.220E-03 0.3559117915 0.0125184717 2351.6460 + 80 -154.1974212751 0.215E-03 0.3556036501 0.0125131635 2380.7240 + 82 -154.1974431102 0.212E-03 0.3557602866 0.0125166997 2394.4348 + 84 -154.1974374696 0.206E-03 0.3556977576 0.0125163227 2426.5049 + 86 -154.1974899052 0.205E-03 0.3561282392 0.0125220848 2445.1898 + 87 -154.1975079757 0.204E-03 0.3562652446 0.0125241005 2454.2119 + 90 -154.1975381731 0.200E-03 0.3565936458 0.0125255441 2458.8812 + 91 -154.1975538836 0.198E-03 0.3567361712 0.0125270405 2486.7958 + 92 -154.1975548075 0.196E-03 0.3567842144 0.0125257874 2492.2298 + 93 -154.1975576189 0.194E-03 0.3569057250 0.0125235548 2523.7242 + 96 -154.1975756206 0.190E-03 0.3569855906 0.0125267986 2531.8098 + 97 -154.1976304076 0.196E-03 0.3574079696 0.0125336505 2540.2435 + 101 -154.1976450233 0.187E-03 0.3575165044 0.0125360618 2560.6133 + 104 -154.1976188212 0.183E-03 0.3572861913 0.0125334437 2576.6399 + 105 -154.1976220814 0.181E-03 0.3573289578 0.0125330110 2604.8303 + 109 -154.1976909296 0.174E-03 0.3577348340 0.0125440820 2628.2345 + 114 -154.1977562577 0.170E-03 0.3582980714 0.0125513604 2637.5290 + 118 -154.1977754483 0.162E-03 0.3585945872 0.0125501138 2647.3889 + 120 -154.1977661558 0.160E-03 0.3586430557 0.0125455863 2663.4856 + 121 -154.1977589176 0.159E-03 0.3586070739 0.0125438415 2667.5816 + 123 -154.1977437632 0.157E-03 0.3584900211 0.0125416717 2687.0910 + 124 -154.1977533600 0.157E-03 0.3586207946 0.0125410726 2703.2787 + 125 -154.1977724628 0.157E-03 0.3587333543 0.0125445847 2709.9620 + 127 -154.1977922392 0.155E-03 0.3588513920 0.0125480122 2721.8165 + 128 -154.1977824852 0.154E-03 0.3587965034 0.0125461556 2738.8899 + 134 -154.1978119907 0.147E-03 0.3591210048 0.0125471941 2745.8378 + 136 -154.1978187509 0.145E-03 0.3591837922 0.0125479449 2749.1560 + 137 -154.1978086370 0.145E-03 0.3591315466 0.0125460991 2762.3389 + 138 -154.1977996205 0.144E-03 0.3590349531 0.0125455877 2769.2486 + 141 -154.1977711872 0.142E-03 0.3587739174 0.0125433513 2791.6894 + 142 -154.1977561958 0.141E-03 0.3586710131 0.0125410998 2807.3160 + 144 -154.1977946967 0.144E-03 0.3589022663 0.0125483132 2833.9829 + 148 -154.1977758024 0.143E-03 0.3587181464 0.0125472277 2847.6643 + 151 -154.1977782943 0.141E-03 0.3586913307 0.0125487584 2850.2505 + 152 -154.1977692999 0.140E-03 0.3586305942 0.0125473960 2867.5926 + 153 -154.1977504890 0.140E-03 0.3585141538 0.0125442432 2878.4900 + 156 -154.1977818304 0.138E-03 0.3587196342 0.0125494311 2912.6833 + 159 -154.1977527235 0.138E-03 0.3584971225 0.0125454089 2934.9108 + 165 -154.1977856953 0.131E-03 0.3586900453 0.0125514626 2957.6530 + 169 -154.1978186651 0.130E-03 0.3589206573 0.0125562105 2970.2480 + 170 -154.1978248748 0.129E-03 0.3589246431 0.0125579283 2977.1564 + 171 -154.1978179435 0.128E-03 0.3588535746 0.0125574227 2979.1071 + 172 -154.1978333388 0.129E-03 0.3589376114 0.0125603487 3020.7053 + 181 -154.1977997714 0.122E-03 0.3585608383 0.0125584528 3025.3263 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.904945 GB ] [ VIRT MEM : 17.028950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14340.936362 s ] [ CPU TIME: 984887.726898 s ] <<<<< .. + +* Number of generators 4306686 + +.. >>>>> [ RES MEM : 7.904945 GB ] [ VIRT MEM : 17.028950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14340.945931 s ] [ CPU TIME: 984887.736391 s ] <<<<< .. + +* Number of selectors 4306686 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5246575 +* Number of fragmented tasks 27173 +* Number of threads for PT2 72 +* Memory (Gb) 9.394540232494473 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1420039548 0.397E-03 0.3509556815 0.0122070391 425.7137 + 4 -154.1426172854 0.721E-03 0.3557825485 0.0122654081 520.5645 + 5 -154.1419392012 0.907E-03 0.3520699470 0.0121296931 578.5383 + 6 -154.1421835603 0.774E-03 0.3548880476 0.0121310343 703.7430 + 7 -154.1421483056 0.650E-03 0.3548251546 0.0121199388 748.2763 + 8 -154.1418687223 0.599E-03 0.3527560383 0.0120857856 831.0950 + 9 -154.1418390062 0.527E-03 0.3522388974 0.0120984719 881.5471 + 10 -154.1416255117 0.518E-03 0.3507042807 0.0120711442 930.1740 + 11 -154.1417599244 0.487E-03 0.3517595903 0.0120879768 933.8090 + 12 -154.1417600829 0.444E-03 0.3519374003 0.0120871239 967.1272 + 13 -154.1418584759 0.434E-03 0.3526726559 0.0120998567 1096.1125 + 15 -154.1423644487 0.521E-03 0.3560660638 0.0121829268 1141.5380 + 17 -154.1425189609 0.469E-03 0.3568930853 0.0122169962 1158.5985 + 18 -154.1424558184 0.447E-03 0.3563530884 0.0122062566 1222.9860 + 19 -154.1423740066 0.428E-03 0.3558608457 0.0121896693 1276.4670 + 20 -154.1423459584 0.407E-03 0.3555041293 0.0121893906 1357.0493 + 21 -154.1422159210 0.409E-03 0.3548689472 0.0121595831 1365.9465 + 22 -154.1422631290 0.392E-03 0.3552732640 0.0121658925 1426.0757 + 24 -154.1422362158 0.393E-03 0.3555950676 0.0121485650 1489.8400 + 25 -154.1422352685 0.377E-03 0.3557201793 0.0121449364 1503.1360 + 27 -154.1421310235 0.359E-03 0.3551309659 0.0121265262 1594.2730 + 28 -154.1422220750 0.357E-03 0.3557943184 0.0121390920 1650.0940 + 29 -154.1422690765 0.348E-03 0.3561341048 0.0121429010 1716.9620 + 30 -154.1423004808 0.342E-03 0.3565759978 0.0121427048 1754.6810 + 31 -154.1423437412 0.333E-03 0.3570007057 0.0121440514 1811.2030 + 32 -154.1424103335 0.330E-03 0.3576314874 0.0121471445 1865.7931 + 33 -154.1424249620 0.320E-03 0.3575502585 0.0121551543 1883.0647 + 34 -154.1424159478 0.310E-03 0.3574363509 0.0121535973 1939.5135 + 35 -154.1425390205 0.317E-03 0.3577862235 0.0121855304 1953.7162 + 36 -154.1425988093 0.314E-03 0.3583470054 0.0121898425 1975.2340 + 37 -154.1424931426 0.323E-03 0.3576306263 0.0121749197 2035.0305 + 39 -154.1424647363 0.308E-03 0.3572526044 0.0121766712 2053.3590 + 40 -154.1424958506 0.301E-03 0.3575036473 0.0121807314 2101.8770 + 41 -154.1425363668 0.297E-03 0.3576821188 0.0121896992 2117.3510 + 42 -154.1426414349 0.299E-03 0.3584286301 0.0122057810 2171.7671 + 43 -154.1426930410 0.297E-03 0.3587036313 0.0122147775 2281.1530 + 45 -154.1427530350 0.295E-03 0.3590734407 0.0122259720 2285.7431 + 47 -154.1426513858 0.298E-03 0.3585105263 0.0122048888 2331.4489 + 48 -154.1426688478 0.292E-03 0.3586972190 0.0122064058 2353.8690 + 49 -154.1427042769 0.288E-03 0.3589021677 0.0122125215 2402.9215 + 50 -154.1426690684 0.285E-03 0.3586743177 0.0122066716 2442.5495 + 52 -154.1426471102 0.275E-03 0.3585871505 0.0122024300 2473.6170 + 54 -154.1425664141 0.289E-03 0.3580293429 0.0121898706 2530.9554 + 55 -154.1426090116 0.287E-03 0.3583720885 0.0121951326 2552.1980 + 58 -154.1425882569 0.274E-03 0.3581680520 0.0121957949 2603.5979 + 61 -154.1426497778 0.265E-03 0.3583555720 0.0122114657 2649.3870 + 63 -154.1426286007 0.257E-03 0.3581321484 0.0122111305 2681.0970 + 65 -154.1426205187 0.249E-03 0.3580799924 0.0122083755 2686.4860 + 67 -154.1426593926 0.240E-03 0.3585790725 0.0122073716 2724.9950 + 68 -154.1427174314 0.244E-03 0.3588829517 0.0122183462 2765.8790 + 69 -154.1427615213 0.244E-03 0.3592152353 0.0122237510 2774.0160 + 71 -154.1427458852 0.239E-03 0.3590476877 0.0122224458 2839.7570 + 73 -154.1427807701 0.236E-03 0.3591447036 0.0122315072 2853.5461 + 74 -154.1428029715 0.234E-03 0.3594075718 0.0122317189 2864.8410 + 75 -154.1427817196 0.229E-03 0.3592882479 0.0122276819 2893.5790 + 77 -154.1428175319 0.226E-03 0.3595022812 0.0122338976 2938.4030 + 78 -154.1428492518 0.225E-03 0.3596356307 0.0122406693 2970.2965 + 80 -154.1428012496 0.224E-03 0.3593308570 0.0122330610 3014.8140 + 82 -154.1427845031 0.219E-03 0.3591747397 0.0122305781 3036.4666 + 84 -154.1427894355 0.214E-03 0.3590897518 0.0122350209 3068.6227 + 85 -154.1427829903 0.211E-03 0.3590155684 0.0122352154 3082.8580 + 86 -154.1427772190 0.209E-03 0.3589705483 0.0122347916 3116.5950 + 89 -154.1427888626 0.204E-03 0.3589220329 0.0122391118 3143.7960 + 90 -154.1428058442 0.203E-03 0.3590288090 0.0122417104 3180.5410 + 91 -154.1427951310 0.201E-03 0.3589078770 0.0122414180 3186.5715 + 92 -154.1428097324 0.199E-03 0.3589960994 0.0122438644 3219.6400 + 93 -154.1428389343 0.199E-03 0.3591651185 0.0122488210 3225.6650 + 94 -154.1429071935 0.196E-03 0.3595295625 0.0122619217 3232.6620 + 95 -154.1429161534 0.194E-03 0.3596515512 0.0122617575 3249.1020 + 96 -154.1429256789 0.192E-03 0.3597180550 0.0122626501 3281.3869 + 97 -154.1428953034 0.193E-03 0.3594584127 0.0122593017 3291.4550 + 100 -154.1428933637 0.188E-03 0.3594486418 0.0122591899 3304.4145 + 101 -154.1428975637 0.186E-03 0.3594727751 0.0122599021 3311.4509 + 103 -154.1429461765 0.182E-03 0.3596693811 0.0122720074 3355.3820 + 104 -154.1429618356 0.181E-03 0.3597454951 0.0122750643 3409.9844 + 105 -154.1429853050 0.181E-03 0.3598742836 0.0122794692 3415.9391 + 106 -154.1430109448 0.181E-03 0.3601659390 0.0122802672 3426.0121 + 107 -154.1430273927 0.180E-03 0.3602625325 0.0122827257 3451.5155 + 111 -154.1430210437 0.174E-03 0.3601583997 0.0122830418 3511.1436 + 113 -154.1430343964 0.171E-03 0.3602606052 0.0122851889 3524.9816 + 115 -154.1430558404 0.167E-03 0.3603589437 0.0122894346 3538.4871 + 118 -154.1431081077 0.166E-03 0.3608257345 0.0122946280 3548.1291 + 119 -154.1431126480 0.165E-03 0.3608555422 0.0122953798 3567.7620 + 120 -154.1431121208 0.164E-03 0.3608436711 0.0122963912 3647.7551 + 123 -154.1431378215 0.163E-03 0.3610569489 0.0122986012 3675.1005 + 125 -154.1431121045 0.162E-03 0.3609678679 0.0122922578 3723.0360 + 126 -154.1430987248 0.161E-03 0.3608829738 0.0122901824 3759.6502 + 131 -154.1430634668 0.158E-03 0.3608947479 0.0122773032 3765.8942 + 134 -154.1430442872 0.158E-03 0.3607836591 0.0122741893 3809.9626 + 135 -154.1430666770 0.158E-03 0.3609296112 0.0122780248 3832.1128 + 137 -154.1430763627 0.157E-03 0.3609695696 0.0122795859 3859.4530 + 139 -154.1430880096 0.154E-03 0.3610663916 0.0122810704 3867.4220 + 140 -154.1430874479 0.153E-03 0.3610554013 0.0122811347 3868.8700 + 141 -154.1430677526 0.154E-03 0.3608957491 0.0122790457 3897.0722 + 142 -154.1430623753 0.153E-03 0.3608709295 0.0122781181 3900.8306 + 143 -154.1430443896 0.153E-03 0.3607274603 0.0122761669 3955.5247 + 146 -154.1430613474 0.154E-03 0.3609117751 0.0122766149 3960.8040 + 147 -154.1430457847 0.153E-03 0.3608174908 0.0122740454 4050.6170 + 152 -154.1430083336 0.146E-03 0.3604481837 0.0122722839 4067.7810 + 153 -154.1429959758 0.146E-03 0.3603548826 0.0122706138 4091.9309 + 154 -154.1429969182 0.145E-03 0.3603307870 0.0122714579 4115.7771 + 156 -154.1429902195 0.144E-03 0.3602510190 0.0122717210 4161.6620 + 159 -154.1429978454 0.142E-03 0.3603545695 0.0122713411 4183.5462 + 163 -154.1429867852 0.140E-03 0.3602125683 0.0122713816 4236.7742 + 165 -154.1429604568 0.137E-03 0.3599946543 0.0122692087 4280.4033 + 171 -154.1429418917 0.136E-03 0.3598673057 0.0122662503 4306.5480 + 172 -154.1429562595 0.136E-03 0.3598918159 0.0122705881 4369.5160 + 174 -154.1429586472 0.134E-03 0.3599002058 0.0122709818 4375.3000 + 177 -154.1429418868 0.134E-03 0.3597534554 0.0122694177 4391.1141 + 180 -154.1429414974 0.135E-03 0.3596772380 0.0122712370 4422.1294 + 181 -154.1429455350 0.134E-03 0.3597019356 0.0122717136 4444.1186 + 182 -154.1429485133 0.133E-03 0.3597525628 0.0122712939 4467.3570 + 184 -154.1429618823 0.132E-03 0.3598492270 0.0122729886 4469.5767 + 189 -154.1429340516 0.126E-03 0.3596261679 0.0122699734 4522.8792 + 190 -154.1429330044 0.126E-03 0.3596371801 0.0122696393 4538.9630 + 193 -154.1429320450 0.124E-03 0.3596070844 0.0122702144 4568.7245 + 199 -154.1429214551 0.119E-03 0.3595377771 0.0122680602 4590.2362 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.372737 0.7284715 + # Total weight 1.372737 1.670535 + +.. >>>>> [ RES MEM : 7.668644 GB ] [ VIRT MEM : 16.647686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18947.880212 s ] [ CPU TIME: 1312241.375575 s ] <<<<< .. + +* Number of generators 8203206 + +.. >>>>> [ RES MEM : 7.668644 GB ] [ VIRT MEM : 16.647686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18947.898143 s ] [ CPU TIME: 1312241.393409 s ] <<<<< .. + +* Number of selectors 8203206 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.224338 0.8167677 + # Total weight 1.224338 1.873017 + +Summary at N_det = 8474589 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13329170 -154.07902206 +# Excit. (au) 0.00000000 0.05426964 +# Excit. (eV) 0.00000000 1.47675257 +# PT2 -0.06452990 0.00012217 -0.06388703 0.00011815 +# rPT2 -0.06372938 0.00012066 -0.06311284 0.00011672 +# +# E+PT2 -154.19782160 0.00012217 -154.14290909 0.00011815 +# E+rPT2 -154.19702107 0.00012066 -154.14213490 0.00011672 +# Excit. (au) 0.00000000 0.00017278 0.05491250 0.00016996 +# Excit. (eV) 0.00000000 0.00470148 1.49424590 0.00462473 +# ============ ============================= ============================= + + N_det = 8474589 + N_states = 2 + N_sop = 322774 + + * State 1 + < S^2 > = 7.538884909055691E-012 + E = -154.133291697314 + Variance = 0.358727455292843 + PT norm = 0.112077254135339 + PT2 = -6.452989970940956E-002 + rPT2 = -6.372937521423026E-002 + E+PT2 = -154.197821597023 +/- 1.221711356806979E-004 + E+rPT2 = -154.197021072528 +/- 1.206555438828385E-004 + + * State 2 + < S^2 > = 1.99999994695342 + E = -154.079022062259 + Variance = 0.359425282541454 + PT norm = 0.110755813145677 + PT2 = -6.388703167901262E-002 + rPT2 = -6.311283597781150E-002 + E+PT2 = -154.142909093938 +/- 1.181488878672504E-004 + E+rPT2 = -154.142134898237 +/- 1.167171362474836E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.426963505522053E-002 1.47675256506664 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.491250308561747E-002 1.49424590202979 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.488617429162446E-002 1.49352945877336 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.897044391931 + Vee = 148.825168473655 + Vecp = 0.000000000000000E+000 + T = 154.100012440922 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.665159504116 + Vee = 148.633483265552 + Vecp = 0.000000000000000E+000 + T = 154.114082396265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0672 -154.22386603 + -0.0725 -154.22641432 + -0.0790 -154.22618496 + -0.0968 -154.21771161 + -0.1328 -154.21202226 + -0.1760 -154.20886147 + -0.2367 -154.20702115 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0651 -154.16925389 0.05461213 1.48607243 + -0.0683 -154.16117716 0.06523717 1.77519439 + -0.0739 -154.16449108 0.06169388 1.67877653 + -0.0891 -154.16830611 0.04940550 1.34439257 + -0.1260 -154.16626731 0.04575495 1.24505603 + -0.1937 -154.15869974 0.05016173 1.36497080 + -0.2663 -154.15479598 0.05222516 1.42111968 + =========== =================== =================== =================== + +Wall time: 5:16:09 + diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.natorb.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.natorb.out new file mode 100644 index 0000000..4d12310 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.natorb.out @@ -0,0 +1,208 @@ +Date: 22/01/2021 14:23:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.91:41279 +[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored + +[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. +[0] MPI startup(): Similar variables: + I_MPI_EXTRA_FILESYSTEM + I_MPI_EXTRA_FILESYSTEM_FORCE +[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065742 s ] [ CPU TIME: 0.079863 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073730 s ] [ CPU TIME: 0.080335 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081674 s ] [ CPU TIME: 0.081423 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032600 GB ] [ VIRT MEM : 1.940910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096034 s ] [ CPU TIME: 0.082599 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196120 s ] [ CPU TIME: 2.542712 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034687 GB ] [ VIRT MEM : 6.660378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236401 s ] [ CPU TIME: 5.039289 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 8474589 +* Dimension of the psi arrays 8474589 +* N_int 2 + Read psi_det +* Number of unique beta determinants 738294 +* Number of unique alpha determinants 738294 + Read psi_coef 8474589 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.130863 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.861744 s ] [ CPU TIME: 2251.020271 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 2.130890 GB ] [ VIRT MEM : 9.041393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.880793 s ] [ CPU TIME: 2252.370087 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9852778054 9.9852778054 + 6 1.9818144213 11.9670922267 + 7 1.9803535479 13.9474457745 + 8 1.9779682677 15.9254140423 + 9 1.9765159052 17.9019299474 + 10 1.9718384837 19.8737684311 + 11 1.9640865338 21.8378549649 + 12 1.9638512189 23.8017061838 + 13 1.9317463501 25.7334525339 + 14 1.4438100973 27.1772626312 + 15 0.5401020240 27.7173646553 + 16 0.0558462583 27.7732109136 + 17 0.0263884065 27.7995993201 + 18 0.0205393132 27.8201386333 + 19 0.0164875923 27.8366262256 + 20 0.0152086736 27.8518348992 + 21 0.0151913100 27.8670262092 + 22 0.0137870301 27.8808132393 + 23 0.0129716707 27.8937849100 + 24 0.0097002637 27.9034851737 + 25 0.0075037280 27.9109889017 + 26 0.0066874674 27.9176763691 + 27 0.0061456139 27.9238219831 + 28 0.0061264947 27.9299484778 + 29 0.0059388600 27.9358873378 + 30 0.0058521933 27.9417395311 + 31 0.0052604926 27.9470000237 + 32 0.0046514170 27.9516514407 + 33 0.0045605753 27.9562120160 + 34 0.0036910345 27.9599030505 + 35 0.0030628323 27.9629658828 + 36 0.0029559343 27.9659218171 + 37 0.0028353753 27.9687571924 + 38 0.0024627253 27.9712199178 + 39 0.0024430419 27.9736629597 + 40 0.0022164026 27.9758793623 + 41 0.0021266183 27.9780059806 + 42 0.0019196919 27.9799256725 + 43 0.0016017417 27.9815274142 + 44 0.0015700473 27.9830974615 + 45 0.0015400426 27.9846375042 + 46 0.0014314695 27.9860689736 + 47 0.0012948877 27.9873638613 + 48 0.0012415567 27.9886054181 + 49 0.0010793132 27.9896847313 + 50 0.0010367665 27.9907214978 + 51 0.0009435349 27.9916650327 + 52 0.0009201056 27.9925851382 + 53 0.0008543925 27.9934395307 + 54 0.0008348054 27.9942743361 + 55 0.0007010940 27.9949754300 + 56 0.0005249130 27.9955003430 + 57 0.0004658710 27.9959662140 + 58 0.0004562156 27.9964224296 + 59 0.0003845697 27.9968069994 + 60 0.0003521797 27.9971591791 + 61 0.0003392181 27.9974983972 + 62 0.0002905211 27.9977889182 + 63 0.0002733797 27.9980622979 + 64 0.0002579176 27.9983202155 + 65 0.0002417198 27.9985619352 + 66 0.0002227127 27.9987846479 + 67 0.0002083205 27.9989929684 + 68 0.0001974819 27.9991904503 + 69 0.0001286443 27.9993190946 + 70 0.0001239951 27.9994430897 + 71 0.0001000465 27.9995431362 + 72 0.0000925386 27.9996356748 + 73 0.0000783782 27.9997140530 + 74 0.0000630319 27.9997770849 + 75 0.0000619616 27.9998390466 + 76 0.0000580257 27.9998970723 + 77 0.0000510490 27.9999481213 + 78 0.0000206184 27.9999687397 + 79 0.0000196417 27.9999883814 + 80 0.0000116186 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.903670 s ] [ CPU TIME: 2253.987977 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.134777 GB ] [ VIRT MEM : 9.131481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.904583 s ] [ CPU TIME: 2254.052780 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:01:58 + diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.nofci.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.nofci.out new file mode 100644 index 0000000..de2f6ad --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.nofci.out @@ -0,0 +1,4579 @@ +Date: 22/01/2021 14:25:43 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.91:41279 +[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored + +[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. +[0] MPI startup(): Similar variables: + I_MPI_EXTRA_FILESYSTEM + I_MPI_EXTRA_FILESYSTEM_FORCE +[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034378 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001005 s ] [ CPU TIME: 0.183272 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034378 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002205 s ] [ CPU TIME: 0.249244 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034607 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004939 s ] [ CPU TIME: 0.404522 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034607 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005911 s ] [ CPU TIME: 0.461067 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034828 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018174 s ] [ CPU TIME: 1.167660 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034866 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021849 s ] [ CPU TIME: 1.402507 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034893 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024997 s ] [ CPU TIME: 1.592268 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027856 s ] [ CPU TIME: 1.765487 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035057 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031205 s ] [ CPU TIME: 1.979979 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035057 GB ] [ VIRT MEM : 6.659252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031833 s ] [ CPU TIME: 2.023544 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036552 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085328 s ] [ CPU TIME: 4.525640 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036720 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087921 s ] [ CPU TIME: 4.703453 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036736 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090964 s ] [ CPU TIME: 4.911919 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036739 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093424 s ] [ CPU TIME: 5.080312 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 97.3610220000000 s + wall time : 1.62473392486572 s ( x 59.9242869924357 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.088409 GB ] [ VIRT MEM : 6.899769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.687357 s ] [ CPU TIME: 100.861166 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 14.28571 % in 3.60963582992554 s 96.0537643432617 MB + Molecular integrals provided: + Size of MO map 96.0537643432617 MB + Number of MO integrals: 5250420 + cpu time : 291.581383000000 s + wall time : 4.49514508247375 s ( x 64.8658447392176 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638351 GB ] [ VIRT MEM : 7.498516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.153641 s ] [ CPU TIME: 391.106370 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638351 GB ] [ VIRT MEM : 7.498516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.154623 s ] [ CPU TIME: 391.176459 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.640022 GB ] [ VIRT MEM : 7.500015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.175644 s ] [ CPU TIME: 392.516910 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.640022 GB ] [ VIRT MEM : 7.500015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.176255 s ] [ CPU TIME: 392.560125 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.639217 GB ] [ VIRT MEM : 7.499176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.204717 s ] [ CPU TIME: 394.265935 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.499359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.249246 s ] [ CPU TIME: 397.378201 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.499359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.249899 s ] [ CPU TIME: 397.425102 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.502346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251307 s ] [ CPU TIME: 397.524373 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.256010 s ] [ CPU TIME: 397.845258 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.256654 s ] [ CPU TIME: 397.891433 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.257693 s ] [ CPU TIME: 397.965517 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.258297 s ] [ CPU TIME: 398.008741 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679707 GB ] [ VIRT MEM : 7.552334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.260975 s ] [ CPU TIME: 398.199743 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.679707 GB ] [ VIRT MEM : 7.552334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.262014 s ] [ CPU TIME: 398.273837 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682106 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.275077 s ] [ CPU TIME: 399.179072 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682106 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.275766 s ] [ CPU TIME: 399.227907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682747 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.278200 s ] [ CPU TIME: 399.398148 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682747 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.279890 s ] [ CPU TIME: 399.519161 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.760887 s ] [ CPU TIME: 433.989053 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.761521 s ] [ CPU TIME: 434.035109 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.762121 s ] [ CPU TIME: 434.078400 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.763230 s ] [ CPU TIME: 434.156405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.763506 s ] [ CPU TIME: 434.177117 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.764153 s ] [ CPU TIME: 434.223342 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082649 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.772833 s ] [ CPU TIME: 434.843750 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082649 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.773462 s ] [ CPU TIME: 434.888756 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.774426 s ] [ CPU TIME: 434.958096 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.775067 s ] [ CPU TIME: 435.004159 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.776357 s ] [ CPU TIME: 435.095442 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.777009 s ] [ CPU TIME: 435.142339 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.777886 s ] [ CPU TIME: 435.204634 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.778475 s ] [ CPU TIME: 435.246418 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.778751 s ] [ CPU TIME: 435.266844 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6465889745 0.000000 0.745E-12 -153.6324660478 2.000000 0.293E-10 + 2 -153.6465889745 0.000000 0.284E-12 -153.6324660478 2.000000 0.821E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.087170 GB ] [ VIRT MEM : 9.748184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.817547 s ] [ CPU TIME: 438.049768 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.087170 GB ] [ VIRT MEM : 9.748184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.818513 s ] [ CPU TIME: 438.118505 s ] <<<<< .. + +* Energy of state 1 -153.6465889744699 +* S^2 of state 1 0.4397116596292531E-11 +* Energy of state 2 -153.6324660477977 +* S^2 of state 2 2.000000065322095 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.922044 s ] [ CPU TIME: 444.591745 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.105555 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.922904 s ] [ CPU TIME: 444.653568 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.924186 s ] [ CPU TIME: 444.744112 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.924484 s ] [ CPU TIME: 444.767072 s ] <<<<< .. + +* Number of generators 414 + +.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.924758 s ] [ CPU TIME: 444.786995 s ] <<<<< .. + +* Number of selectors 414 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6465889744699 +* PT2 Energy denominator -153.6324660477977 + +.. >>>>> [ RES MEM : 1.091991 GB ] [ VIRT MEM : 9.755981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.932188 s ] [ CPU TIME: 445.318683 s ] <<<<< .. + +* Number of generators 203 + +.. >>>>> [ RES MEM : 1.091991 GB ] [ VIRT MEM : 9.755981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.932470 s ] [ CPU TIME: 445.340279 s ] <<<<< .. + +* Number of selectors 203 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 203 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136610377579927E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098652 GB ] [ VIRT MEM : 9.777473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.971176 s ] [ CPU TIME: 447.480255 s ] <<<<< .. + + 3 -154.2021043337 0.174 1.3618923840 0.3232539363 1.9341 + 202 -154.3521065943 0.00 1.5756767454 0.4462188643 1.9627 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.118549 GB ] [ VIRT MEM : 9.808739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.920435 s ] [ CPU TIME: 511.883180 s ] <<<<< .. + +* Number of generators 213 + +.. >>>>> [ RES MEM : 1.118549 GB ] [ VIRT MEM : 9.808739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.920734 s ] [ CPU TIME: 511.904034 s ] <<<<< .. + +* Number of selectors 213 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 213 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2136659812182188E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 212 -154.2527946816 0.00 1.5258467680 0.3010436857 0.8176 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.105555 + +.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.761330 s ] [ CPU TIME: 569.724516 s ] <<<<< .. + +* Number of generators 414 + +.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.761621 s ] [ CPU TIME: 569.745814 s ] <<<<< .. + +* Number of selectors 414 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.046856 0.9552413 + # Total weight 1.046856 2.011312 +* Correlation ratio 0.7439391832478085E-03 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64658897 -153.63246605 +# Excit. (au) 0.00000000 0.01412293 +# Excit. (eV) 0.00000000 0.38430456 +# PT2 -0.70551762 0.00000000 -0.62032863 0.00000000 +# rPT2 -0.48783600 0.00000000 -0.47679309 0.00000000 +# +# E+PT2 -154.35210659 0.00000000 -154.25279468 0.00000000 +# E+rPT2 -154.13442497 0.00000000 -154.10925913 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09931191 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.70241585 0.00000000 +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 4.397116596292531E-012 + E = -153.646588974470 + Variance = 1.57567674539424 + PT norm = 0.667996155906378 + PT2 = -0.705517619808163 + rPT2 = -0.487835995796437 + E+PT2 = -154.352106594278 +/- 0.000000000000000E+000 + E+rPT2 = -154.134424970266 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000006532209 + E = -153.632466047798 + Variance = 1.52584676802079 + PT norm = 0.548674480649721 + PT2 = -0.620328633839138 + rPT2 = -0.476793085927502 + E+PT2 = -154.252794681637 +/- 0.000000000000000E+000 + E+rPT2 = -154.109259133725 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.412292667220072E-002 0.384304559413362 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.931191264122496E-002 2.70241584608730 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 2.516583654113447E-002 0.684797559931133 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.764932 s ] [ CPU TIME: 569.976298 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.050507395890 + Vee = 149.112385522164 + Vecp = 0.000000000000000E+000 + T = 153.452961119215 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.505733454510 + Vee = 149.256617030746 + Vecp = 0.000000000000000E+000 + T = 153.778078595926 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.790600 s ] [ CPU TIME: 571.769936 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.794291 s ] [ CPU TIME: 572.016771 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.797102 s ] [ CPU TIME: 572.205250 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.814934 s ] [ CPU TIME: 573.419051 s ] <<<<< .. + +* Number of unique alpha determinants 1036 +* Number of unique beta determinants 1036 + +.. >>>>> [ RES MEM : 1.131031 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.844406 s ] [ CPU TIME: 575.505986 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3204 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7434237748384476E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6469471836 0.000386 0.284E+00 -153.6325045497 1.999959 0.131E+00 + 2 -153.8340085694 0.000390 0.108E-01 -153.7776699510 2.000022 0.871E-02 + 3 -153.8443530748 0.000106 0.613E-03 -153.7841184052 2.000003 0.313E-03 + 4 -153.8450277606 0.000014 0.846E-04 -153.7845408463 2.000000 0.277E-04 + 5 -153.8451350318 0.000001 0.104E-04 -153.7845777914 2.000000 0.192E-05 + 6 -153.8451507851 0.000000 0.969E-06 -153.7845810955 2.000000 0.213E-06 + 7 -153.8451521836 0.000000 0.986E-07 -153.7845815145 2.000000 0.712E-07 + 8 -153.8451523283 0.000000 0.167E-07 -153.7845816355 2.000000 0.174E-07 + 9 -153.8451523535 0.000000 0.213E-08 -153.7845816615 2.000000 0.185E-08 + 10 -153.8451523568 0.000000 0.257E-09 -153.7845816643 2.000000 0.260E-09 + 11 -153.8451523572 0.000000 0.479E-10 -153.7845816647 2.000000 0.441E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.140060 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.189152 s ] [ CPU TIME: 599.609113 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.140060 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.189510 s ] [ CPU TIME: 599.633758 s ] <<<<< .. + +* Energy of state 1 -153.8451523571551 +* S^2 of state 1 0.1206446574841199E-09 +* Energy of state 2 -153.7845816647011 +* S^2 of state 2 2.000000036169487 +* Saved determinants 3204 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.046856 0.9552413 + # Total weight 1.046856 1.884578 + +.. >>>>> [ RES MEM : 1.140327 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.339517 s ] [ CPU TIME: 607.752801 s ] <<<<< .. + +* Number of generators 2287 + +.. >>>>> [ RES MEM : 1.140327 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.339810 s ] [ CPU TIME: 607.774274 s ] <<<<< .. + +* Number of selectors 2287 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8451523571551 +* PT2 Energy denominator -153.7845816647011 + +.. >>>>> [ RES MEM : 1.140827 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.353963 s ] [ CPU TIME: 608.761275 s ] <<<<< .. + +* Number of generators 806 + +.. >>>>> [ RES MEM : 1.140827 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.354451 s ] [ CPU TIME: 608.795637 s ] <<<<< .. + +* Number of selectors 806 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 806 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4199512906372547E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0996059126 0.108 0.8388107161 0.0866923460 3.2568 + 796 -154.2182500710 0.00 1.1653322603 0.1305703232 3.3908 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.165356 GB ] [ VIRT MEM : 9.833080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.771736 s ] [ CPU TIME: 847.064608 s ] <<<<< .. + +* Number of generators 1482 + +.. >>>>> [ RES MEM : 1.165356 GB ] [ VIRT MEM : 9.833080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.772019 s ] [ CPU TIME: 847.085865 s ] <<<<< .. + +* Number of selectors 1482 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 1482 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4202979855239392E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1641760167 0.403E-03 1.1770328276 0.1344550761 1.3329 +========== ================= =========== =============== =============== ================= + n_d = 4531 + Using pt2-matching weight in selection + # PT2 weight 1.046856 0.9552413 + # Total weight 1.046856 1.884578 + +.. >>>>> [ RES MEM : 0.953876 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.591402 s ] [ CPU TIME: 973.343631 s ] <<<<< .. + +* Number of generators 2287 + +.. >>>>> [ RES MEM : 0.953876 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.591761 s ] [ CPU TIME: 973.369397 s ] <<<<< .. + +* Number of selectors 2287 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.018832 0.9815158 + # Total weight 1.018832 1.936415 +* Correlation ratio 0.3760888952573979 + +Summary at N_det = 3204 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.84515236 -153.78458166 +# Excit. (au) 0.00000000 0.06057069 +# Excit. (eV) 0.00000000 1.64821314 +# PT2 -0.37309771 0.00000000 -0.37948825 0.00013167 +# rPT2 -0.33000841 0.00000000 -0.33451624 0.00011607 +# +# E+PT2 -154.21825007 0.00000000 -154.16406991 0.00013167 +# E+rPT2 -154.17516077 0.00000000 -154.11909791 0.00011607 +# Excit. (au) 0.00000000 0.00000000 0.05418016 0.00013167 +# Excit. (eV) 0.00000000 0.00000000 1.47431784 0.00358289 +# ============ ============================= ============================= + + N_det = 3204 + N_states = 2 + N_sop = 983 + + * State 1 + < S^2 > = 1.206446574841199E-010 + E = -153.845152357155 + Variance = 1.16533226031996 + PT norm = 0.361345158004033 + PT2 = -0.373097713850381 + rPT2 = -0.330008409198357 + E+PT2 = -154.218250071005 +/- 0.000000000000000E+000 + E+rPT2 = -154.175160766353 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000003616949 + E = -153.784581664701 + Variance = 1.17636317602900 + PT norm = 0.366659137233518 + PT2 = -0.379488245646521 + rPT2 = -0.334516242329552 + E+PT2 = -154.164069910348 +/- 1.316686921854292E-004 + E+rPT2 = -154.119097907031 +/- 1.160650340230636E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.057069245395041E-002 1.64821313720313 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.418016065781012E-002 1.47431784174946 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.606285932276478E-002 1.52554870187760 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -555.907099943070 + Vee = 149.291868459367 + Vecp = 0.000000000000000E+000 + T = 153.931507346508 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.612826171203 + Vee = 149.059259213075 + Vecp = 0.000000000000000E+000 + T = 153.930413513386 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4878 -154.26033697 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4768 -154.14223048 0.11810649 3.21384265 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1892 +* Number of unique beta determinants 1892 + +.. >>>>> [ RES MEM : 0.956059 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.671498 s ] [ CPU TIME: 978.823140 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7738 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1597600057721138E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8451707687 0.000018 0.365E-01 -153.7846058386 2.000002 0.402E-01 + 2 -153.9241481241 0.000014 0.351E-02 -153.8696430687 2.000005 0.402E-02 + 3 -153.9259898581 0.000003 0.300E-03 -153.8720485543 2.000001 0.258E-03 + 4 -153.9262651100 0.000000 0.102E-04 -153.8723501897 2.000000 0.140E-04 + 5 -153.9262817485 0.000000 0.115E-05 -153.8723712631 2.000000 0.115E-05 + 6 -153.9262834378 0.000000 0.147E-06 -153.8723731724 2.000000 0.886E-07 + 7 -153.9262836944 0.000000 0.184E-07 -153.8723733320 2.000000 0.864E-08 + 8 -153.9262837290 0.000000 0.221E-08 -153.8723733452 2.000000 0.106E-08 + 9 -153.9262837328 0.000000 0.240E-09 -153.8723733472 2.000000 0.180E-09 + 10 -153.9262837332 0.000000 0.288E-10 -153.8723733475 2.000000 0.223E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.965607 GB ] [ VIRT MEM : 9.625751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.131477 s ] [ CPU TIME: 1011.505126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.132235 s ] [ CPU TIME: 1011.560339 s ] <<<<< .. + +* Energy of state 1 -153.9262837331693 +* S^2 of state 1 0.9237268739193429E-11 +* Energy of state 2 -153.8723733475144 +* S^2 of state 2 1.999999950503522 +* Saved determinants 7738 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.018832 0.9815158 + # Total weight 1.018832 1.937207 + +.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.402744 s ] [ CPU TIME: 1024.794996 s ] <<<<< .. + +* Number of generators 6788 + +.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.403052 s ] [ CPU TIME: 1024.817584 s ] <<<<< .. + +* Number of selectors 6788 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9262837331693 +* PT2 Energy denominator -153.8723733475144 + +.. >>>>> [ RES MEM : 0.964066 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.414408 s ] [ CPU TIME: 1025.629965 s ] <<<<< .. + +* Number of generators 2047 + +.. >>>>> [ RES MEM : 0.964066 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.414685 s ] [ CPU TIME: 1025.650523 s ] <<<<< .. + +* Number of selectors 2047 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 2047 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9165836010128260E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2043562525 0.368E-03 0.9661012081 0.0868244593 4.3581 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.100300 GB ] [ VIRT MEM : 9.737446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.040026 s ] [ CPU TIME: 1346.270816 s ] <<<<< .. + +* Number of generators 4748 + +.. >>>>> [ RES MEM : 1.100300 GB ] [ VIRT MEM : 9.737446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.040345 s ] [ CPU TIME: 1346.294049 s ] <<<<< .. + +* Number of selectors 4748 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 4748 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9179212138056755E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1483821102 0.996E-03 0.9608478245 0.0860712986 2.6474 + 15 -154.1486238159 0.153E-03 0.9614985057 0.0861512315 3.6836 +========== ================= =========== =============== =============== ================= + n_d = 10943 + Using pt2-matching weight in selection + # PT2 weight 1.018832 0.9815158 + # Total weight 1.018832 1.937207 + +.. >>>>> [ RES MEM : 1.113865 GB ] [ VIRT MEM : 9.753239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.039416 s ] [ CPU TIME: 1623.991214 s ] <<<<< .. + +* Number of generators 6788 + +.. >>>>> [ RES MEM : 1.113865 GB ] [ VIRT MEM : 9.753239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.039721 s ] [ CPU TIME: 1624.013950 s ] <<<<< .. + +* Number of selectors 6788 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.030662 0.9702501 + # Total weight 1.030662 1.914971 +* Correlation ratio 0.5226041816619130 + +Summary at N_det = 7738 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.92628373 -153.87237335 +# Excit. (au) 0.00000000 0.05391039 +# Excit. (eV) 0.00000000 1.46697689 +# PT2 -0.27804261 0.00002391 -0.27627019 0.00015877 +# rPT2 -0.25583127 0.00002200 -0.25435883 0.00014618 +# +# E+PT2 -154.20432634 0.00002391 -154.14864353 0.00015877 +# E+rPT2 -154.18211501 0.00002200 -154.12673218 0.00014618 +# Excit. (au) 0.00000000 0.00003382 0.05568281 0.00016056 +# Excit. (eV) 0.00000000 0.00092027 1.51520698 0.00436909 +# ============ ============================= ============================= + + N_det = 7738 + N_states = 2 + N_sop = 1567 + + * State 1 + < S^2 > = 9.237268739193429E-012 + E = -153.926283733169 + Variance = 0.965831112902967 + PT norm = 0.294652754678813 + PT2 = -0.278042608621446 + rPT2 = -0.255831274477773 + E+PT2 = -154.204326341791 +/- 2.391392603033132E-005 + E+rPT2 = -154.182115007647 +/- 2.200357061976927E-005 + + * State 2 + < S^2 > = 1.99999995050352 + E = -153.872373347514 + Variance = 0.961842658409557 + PT norm = 0.293502111794393 + PT2 = -0.276270185940690 + rPT2 = -0.254358828809415 + E+PT2 = -154.148643533455 +/- 1.587700380424833E-004 + E+rPT2 = -154.126732176324 +/- 1.461777744457091E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.391038565483086E-002 1.46697688713948 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.568280833558664E-002 1.51520698372158 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.538283132318611E-002 1.50704419025387 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.017591273565 + Vee = 149.233468589467 + Vecp = 0.000000000000000E+000 + T = 154.019267170888 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.707057418766 + Vee = 148.987129645167 + Vecp = 0.000000000000000E+000 + T = 154.008982646043 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3300 -154.20609965 + -0.4878 -154.24041461 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3345 -154.15095756 0.05514210 1.50049352 + -0.4768 -154.14587952 0.09453509 2.57243181 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3718 +* Number of unique beta determinants 3718 + +.. >>>>> [ RES MEM : 1.120087 GB ] [ VIRT MEM : 9.800159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.175200 s ] [ CPU TIME: 1633.548331 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18699 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3590680286288261E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9262899586 0.000005 0.289E-01 -153.8724036324 2.000004 0.296E-01 + 2 -153.9995137165 0.000006 0.271E-02 -153.9481731227 2.000003 0.189E-02 + 3 -154.0011097776 0.000001 0.214E-03 -153.9497124034 2.000001 0.179E-03 + 4 -154.0013292644 0.000000 0.913E-05 -153.9498933577 2.000000 0.750E-05 + 5 -154.0013432310 0.000000 0.785E-06 -153.9499055546 2.000000 0.576E-06 + 6 -154.0013443997 0.000000 0.695E-07 -153.9499065679 2.000000 0.536E-07 + 7 -154.0013445178 0.000000 0.657E-08 -153.9499066677 2.000000 0.394E-08 + 8 -154.0013445305 0.000000 0.764E-09 -153.9499066759 2.000000 0.436E-09 + 9 -154.0013445319 0.000000 0.738E-10 -153.9499066767 2.000000 0.686E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.156227 GB ] [ VIRT MEM : 10.230228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.966452 s ] [ CPU TIME: 1689.512497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.148071 GB ] [ VIRT MEM : 10.217251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.967931 s ] [ CPU TIME: 1689.617986 s ] <<<<< .. + +* Energy of state 1 -154.0013445319245 +* S^2 of state 1 0.3604199029952028E-10 +* Energy of state 2 -153.9499066767062 +* S^2 of state 2 2.000000024237031 +* Saved determinants 18699 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.030662 0.9702501 + # Total weight 1.030662 1.922858 + +.. >>>>> [ RES MEM : 1.154007 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.432683 s ] [ CPU TIME: 1710.938211 s ] <<<<< .. + +* Number of generators 17678 + +.. >>>>> [ RES MEM : 1.154007 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.433009 s ] [ CPU TIME: 1710.962233 s ] <<<<< .. + +* Number of selectors 17678 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0013445319245 +* PT2 Energy denominator -153.9499066767062 + +.. >>>>> [ RES MEM : 1.156494 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.448773 s ] [ CPU TIME: 1712.077735 s ] <<<<< .. + +* Number of generators 4964 + +.. >>>>> [ RES MEM : 1.156494 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.449058 s ] [ CPU TIME: 1712.098730 s ] <<<<< .. + +* Number of selectors 4964 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 4964 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2117117877304554 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1991207566 0.323E-03 0.7676529373 0.0548966666 6.9398 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.448345 GB ] [ VIRT MEM : 10.414524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.722045 s ] [ CPU TIME: 2216.791424 s ] <<<<< .. + +* Number of generators 12737 + +.. >>>>> [ RES MEM : 1.448345 GB ] [ VIRT MEM : 10.414524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.722381 s ] [ CPU TIME: 2216.815701 s ] <<<<< .. + +* Number of selectors 12737 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 13040 +* Number of fragmented tasks 303 +* Number of threads for PT2 72 +* Memory (Gb) 0.2121346294507384 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1440921726 0.295E-03 0.7589855284 0.0535050206 2.7842 +========== ================= =========== =============== =============== ================= + n_d = 26444 + Using pt2-matching weight in selection + # PT2 weight 1.030662 0.9702501 + # Total weight 1.030662 1.922858 + +.. >>>>> [ RES MEM : 1.447987 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.341677 s ] [ CPU TIME: 2471.362747 s ] <<<<< .. + +* Number of generators 17678 + +.. >>>>> [ RES MEM : 1.447987 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.342004 s ] [ CPU TIME: 2471.386977 s ] <<<<< .. + +* Number of selectors 17678 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.019567 0.9808089 + # Total weight 1.019567 1.943784 +* Correlation ratio 0.6546189655040158 + +Summary at N_det = 18699 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.00134453 -153.94990668 +# Excit. (au) 0.00000000 0.05143786 +# Excit. (eV) 0.00000000 1.39969588 +# PT2 -0.19764877 0.00006571 -0.19396226 0.00017993 +# rPT2 -0.18736286 0.00006229 -0.18411543 0.00017080 +# +# E+PT2 -154.19899330 0.00006571 -154.14386894 0.00017993 +# E+rPT2 -154.18870739 0.00006229 -154.13402211 0.00017080 +# Excit. (au) 0.00000000 0.00009293 0.05512436 0.00019156 +# Excit. (eV) 0.00000000 0.00252872 1.50001088 0.00521251 +# ============ ============================= ============================= + + N_det = 18699 + N_states = 2 + N_sop = 2898 + + * State 1 + < S^2 > = 3.604199029952028E-011 + E = -154.001344531924 + Variance = 0.766435399233388 + PT norm = 0.234303984071183 + PT2 = -0.197648771478522 + rPT2 = -0.187362858398674 + E+PT2 = -154.198993303403 +/- 6.571050021303577E-005 + E+rPT2 = -154.188707390323 +/- 6.229083568100469E-005 + + * State 2 + < S^2 > = 2.00000002423703 + E = -153.949906676706 + Variance = 0.757420326739544 + PT norm = 0.231261383352064 + PT2 = -0.193962264776188 + rPT2 = -0.184115434861730 + E+PT2 = -154.143868941482 +/- 1.799329586136981E-004 + E+rPT2 = -154.134022111568 +/- 1.707983506964379E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.143785521823929E-002 1.39969588072168 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.512436192057327E-002 1.50001087681973 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.468527875518703E-002 1.48806281064789 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.100056551498 + Vee = 149.175875369229 + Vecp = 0.000000000000000E+000 + T = 154.084264870304 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.785483595694 + Vee = 148.917632167101 + Vecp = 0.000000000000000E+000 + T = 154.079372971846 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2558 -154.20674735 + -0.3300 -154.20646629 + -0.4878 -154.22808596 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2544 -154.15312981 0.05361754 1.45900822 + -0.3345 -154.15216120 0.05430510 1.47771754 + -0.4768 -154.14851738 0.07956859 2.16517236 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7642 +* Number of unique beta determinants 7642 + +.. >>>>> [ RES MEM : 1.451508 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.626319 s ] [ CPU TIME: 2491.571477 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 45159 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8259024843573570E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0013457281 0.000001 0.205E-01 -153.9499068497 2.000000 0.196E-01 + 2 -154.0637904845 0.000002 0.141E-02 -154.0111728242 2.000001 0.108E-02 + 3 -154.0651085786 0.000000 0.210E-03 -154.0124179608 2.000000 0.159E-03 + 4 -154.0653000710 0.000000 0.833E-05 -154.0125675744 2.000000 0.562E-05 + 5 -154.0653143252 0.000000 0.739E-06 -154.0125782299 2.000000 0.367E-06 + 6 -154.0653155862 0.000000 0.626E-07 -154.0125789516 2.000000 0.345E-07 + 7 -154.0653157161 0.000000 0.576E-08 -154.0125790194 2.000000 0.303E-08 + 8 -154.0653157290 0.000000 0.670E-09 -154.0125790263 2.000000 0.375E-09 + 9 -154.0653157305 0.000000 0.757E-10 -154.0125790271 2.000000 0.445E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.496078 GB ] [ VIRT MEM : 10.412865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.828340 s ] [ CPU TIME: 2649.541102 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.476093 GB ] [ VIRT MEM : 10.380630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.831229 s ] [ CPU TIME: 2649.748777 s ] <<<<< .. + +* Energy of state 1 -154.0653157304881 +* S^2 of state 1 0.6341476399611900E-11 +* Energy of state 2 -154.0125790270908 +* S^2 of state 2 1.999999948907891 +* Saved determinants 45159 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.019567 0.9808089 + # Total weight 1.019567 1.947294 + +.. >>>>> [ RES MEM : 1.457466 GB ] [ VIRT MEM : 10.359142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.680476 s ] [ CPU TIME: 2685.862577 s ] <<<<< .. + +* Number of generators 43914 + +.. >>>>> [ RES MEM : 1.457466 GB ] [ VIRT MEM : 10.359142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.680917 s ] [ CPU TIME: 2685.894991 s ] <<<<< .. + +* Number of selectors 43914 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0653157304881 +* PT2 Energy denominator -154.0125790270908 + +.. >>>>> [ RES MEM : 1.466522 GB ] [ VIRT MEM : 10.366760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.711373 s ] [ CPU TIME: 2688.080921 s ] <<<<< .. + +* Number of generators 12086 + +.. >>>>> [ RES MEM : 1.466522 GB ] [ VIRT MEM : 10.366760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.711677 s ] [ CPU TIME: 2688.103676 s ] <<<<< .. + +* Number of selectors 12086 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* Number of tasks 12353 +* Number of fragmented tasks 267 +* Number of threads for PT2 72 +* Memory (Gb) 0.5015637025982141 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1982879992 0.724E-03 0.5706986684 0.0333105604 6.6973 + 15 -154.1980196704 0.233E-03 0.5708122237 0.0332029161 7.7937 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.920124 GB ] [ VIRT MEM : 10.699669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.311425 s ] [ CPU TIME: 3286.386564 s ] <<<<< .. + +* Number of generators 31889 + +.. >>>>> [ RES MEM : 1.920124 GB ] [ VIRT MEM : 10.699669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.311782 s ] [ CPU TIME: 3286.412793 s ] <<<<< .. + +* Number of selectors 31889 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 36731 +* Number of fragmented tasks 4020 +* Number of threads for PT2 72 +* Memory (Gb) 0.5026195013150573 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1446476247 0.676E-03 0.5695363536 0.0329259072 4.1563 + 5 -154.1445425091 0.284E-03 0.5684726385 0.0329230975 5.4944 + 8 -154.1442889607 0.191E-03 0.5677512270 0.0328509342 7.5779 + 12 -154.1443643807 0.162E-03 0.5678428941 0.0328740975 8.9389 +========== ================= =========== =============== =============== ================= + n_d = 63864 + Using pt2-matching weight in selection + # PT2 weight 1.019567 0.9808089 + # Total weight 1.019567 1.947294 + +.. >>>>> [ RES MEM : 1.872986 GB ] [ VIRT MEM : 10.650028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.399119 s ] [ CPU TIME: 3928.693936 s ] <<<<< .. + +* Number of generators 43914 + +.. >>>>> [ RES MEM : 1.872986 GB ] [ VIRT MEM : 10.650028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.399602 s ] [ CPU TIME: 3928.728973 s ] <<<<< .. + +* Number of selectors 43914 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.062423 0.9412445 + # Total weight 1.062423 1.868743 +* Correlation ratio 0.7653496216107396 + +Summary at N_det = 45159 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06531573 -154.01257903 +# Excit. (au) 0.00000000 0.05273670 +# Excit. (eV) 0.00000000 1.43503935 +# PT2 -0.13275795 0.00023996 -0.13178535 0.00016158 +# rPT2 -0.12848979 0.00023225 -0.12759092 0.00015644 +# +# E+PT2 -154.19807368 0.00023996 -154.14436438 0.00016158 +# E+rPT2 -154.19380552 0.00023225 -154.14016994 0.00015644 +# Excit. (au) 0.00000000 0.00033936 0.05370930 0.00028929 +# Excit. (eV) 0.00000000 0.00923439 1.46150506 0.00787211 +# ============ ============================= ============================= + + N_det = 45159 + N_states = 2 + N_sop = 5957 + + * State 1 + < S^2 > = 6.341476399611900E-012 + E = -154.065315730488 + Variance = 0.570971382665418 + PT norm = 0.182257697747332 + PT2 = -0.132757950137259 + rPT2 = -0.128489793100814 + E+PT2 = -154.198073680625 +/- 2.399620529528281E-004 + E+rPT2 = -154.193805523589 +/- 2.322472929423627E-004 + + * State 2 + < S^2 > = 1.99999994890789 + E = -154.012579027091 + Variance = 0.567842894085730 + PT norm = 0.181312154786120 + PT2 = -0.131785353590076 + rPT2 = -0.127590917336851 + E+PT2 = -154.144364380681 +/- 1.615842624794584E-004 + E+rPT2 = -154.140169944428 +/- 1.564413928810459E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.273670339732917E-002 1.43503935369974 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.370929994451185E-002 1.46150506411709 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.363557916129480E-002 1.45949901864427 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.112842791534 + Vee = 149.091919883723 + Vecp = 0.000000000000000E+000 + T = 154.117035397283 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.831411904431 + Vee = 148.854522752568 + Vecp = 0.000000000000000E+000 + T = 154.125738344732 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1874 -154.20493214 + -0.2558 -154.20572670 + -0.3300 -154.20590786 + -0.4878 -154.22027297 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1841 -154.15404724 0.05088490 1.38464914 + -0.2544 -154.15362624 0.05210046 1.41772628 + -0.3345 -154.15292706 0.05298081 1.44168182 + -0.4768 -154.15028263 0.06999034 1.90453486 + =========== =================== =================== =================== + +* Number of unique beta determinants 16238 +* Number of unique alpha determinants 16238 + +.. >>>>> [ RES MEM : 1.868675 GB ] [ VIRT MEM : 10.634747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.177168 s ] [ CPU TIME: 3984.306269 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 109024 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1926821433007717 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0653157885 0.000000 0.108E-01 -154.0125793351 2.000000 0.120E-01 + 2 -154.1012916932 0.000001 0.530E-03 -154.0530382472 2.000001 0.566E-03 + 3 -154.1023682476 0.000000 0.674E-04 -154.0542432150 2.000000 0.613E-04 + 4 -154.1024535406 0.000000 0.109E-04 -154.0543420660 2.000000 0.966E-05 + 5 -154.1024658871 0.000000 0.163E-05 -154.0543557903 2.000000 0.262E-05 + 6 -154.1024678062 0.000000 0.200E-06 -154.0543584508 2.000000 0.235E-06 + 7 -154.1024681019 0.000000 0.203E-07 -154.0543589639 2.000000 0.266E-07 + 8 -154.1024681394 0.000000 0.185E-08 -154.0543590193 2.000000 0.211E-08 + 9 -154.1024681436 0.000000 0.177E-09 -154.0543590244 2.000000 0.191E-09 + 10 -154.1024681440 0.000000 0.164E-10 -154.0543590248 2.000000 0.140E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.032162 GB ] [ VIRT MEM : 10.830730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.958005 s ] [ CPU TIME: 4470.745021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.978695 GB ] [ VIRT MEM : 10.754551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.964998 s ] [ CPU TIME: 4471.248142 s ] <<<<< .. + +* Energy of state 1 -154.1024681440493 +* S^2 of state 1 0.2669667614422358E-11 +* Energy of state 2 -154.0543590248496 +* S^2 of state 2 1.999999932350214 +* Saved determinants 109024 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.062423 0.9412445 + # Total weight 1.062423 1.871527 + +.. >>>>> [ RES MEM : 1.920650 GB ] [ VIRT MEM : 10.694660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.750113 s ] [ CPU TIME: 4522.322959 s ] <<<<< .. + +* Number of generators 107090 + +.. >>>>> [ RES MEM : 1.920650 GB ] [ VIRT MEM : 10.694660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.750669 s ] [ CPU TIME: 4522.362912 s ] <<<<< .. + +* Number of selectors 107090 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.1024681440493 +* PT2 Energy denominator -154.0543590248496 + +.. >>>>> [ RES MEM : 1.948414 GB ] [ VIRT MEM : 10.720940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.838334 s ] [ CPU TIME: 4528.570722 s ] <<<<< .. + +* Number of generators 29146 + +.. >>>>> [ RES MEM : 1.948414 GB ] [ VIRT MEM : 10.720940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.838748 s ] [ CPU TIME: 4528.600806 s ] <<<<< .. + +* Number of selectors 29146 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 29752 +* Number of fragmented tasks 303 +* Number of threads for PT2 72 +* Memory (Gb) 1.201101189181209 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2006429127 0.164E-02 0.4568669867 0.0227063681 8.0926 + 12 -154.2009146359 0.586E-03 0.4586435182 0.0227468045 9.7715 + 15 -154.2006349776 0.478E-03 0.4570520846 0.0226951784 11.0654 + 19 -154.2006340381 0.403E-03 0.4569061856 0.0226968018 12.4057 + 24 -154.2005017003 0.276E-03 0.4558910792 0.0226797142 13.5970 + 27 -154.2005219331 0.252E-03 0.4560843006 0.0226792250 14.6489 + 30 -154.2004103311 0.224E-03 0.4554220980 0.0226599427 15.9908 + 34 -154.2003684924 0.186E-03 0.4552702386 0.0226496374 17.2495 + 40 -154.2002460577 0.163E-03 0.4543083312 0.0226363421 18.2974 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 11.617081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.276230 s ] [ CPU TIME: 5885.037736 s ] <<<<< .. + +* Number of generators 78064 + +.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 11.617081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.276693 s ] [ CPU TIME: 5885.071297 s ] <<<<< .. + +* Number of selectors 78064 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 86620 +* Number of fragmented tasks 5778 +* Number of threads for PT2 72 +* Memory (Gb) 1.203711469769478 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1471802947 0.446E-03 0.4408583810 0.0209729474 7.0167 + 4 -154.1475315897 0.633E-03 0.4422465249 0.0210532330 8.8982 + 6 -154.1477282421 0.404E-03 0.4438922750 0.0210678517 10.6678 + 9 -154.1470139337 0.455E-03 0.4389969815 0.0209676367 12.4638 + 12 -154.1468229399 0.357E-03 0.4377030865 0.0209399169 13.9254 + 15 -154.1468606394 0.287E-03 0.4380261627 0.0209413664 15.3731 + 17 -154.1467936502 0.268E-03 0.4375910219 0.0209302990 17.1432 + 20 -154.1468870003 0.259E-03 0.4376697807 0.0209634971 18.4588 + 26 -154.1466929992 0.231E-03 0.4362898098 0.0209409489 19.8270 + 27 -154.1466765827 0.223E-03 0.4361424631 0.0209386847 21.7338 + 30 -154.1468014850 0.215E-03 0.4368438458 0.0209619682 23.4262 + 34 -154.1467321898 0.222E-03 0.4364333134 0.0209494093 26.1648 + 41 -154.1468006720 0.184E-03 0.4367101272 0.0209659441 27.3948 + 43 -154.1467563090 0.177E-03 0.4363817987 0.0209615284 29.4191 +========== ================= =========== =============== =============== ================= + n_d = 154183 + Using pt2-matching weight in selection + # PT2 weight 1.062423 0.9412445 + # Total weight 1.062423 1.871527 + +.. >>>>> [ RES MEM : 2.694111 GB ] [ VIRT MEM : 11.203773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.052542 s ] [ CPU TIME: 8064.652194 s ] <<<<< .. + +* Number of generators 107090 + +.. >>>>> [ RES MEM : 2.694111 GB ] [ VIRT MEM : 11.203773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.053069 s ] [ CPU TIME: 8064.691192 s ] <<<<< .. + +* Number of selectors 107090 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.171022 0.8539548 + # Total weight 1.171022 1.697964 +* Correlation ratio 0.8267639352144013 + +Summary at N_det = 109024 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10246814 -154.05435902 +# Excit. (au) 0.00000000 0.04810912 +# Excit. (eV) 0.00000000 1.30911632 +# PT2 -0.09776252 0.00015319 -0.09243041 0.00015242 +# rPT2 -0.09559879 0.00014980 -0.09053280 0.00014929 +# +# E+PT2 -154.20023066 0.00015319 -154.14678944 0.00015242 +# E+rPT2 -154.19806693 0.00014980 -154.14489183 0.00014929 +# Excit. (au) 0.00000000 0.00021664 0.05344122 0.00021610 +# Excit. (eV) 0.00000000 0.00589507 1.45421032 0.00588028 +# ============ ============================= ============================= + + N_det = 109024 + N_states = 2 + N_sop = 12883 + + * State 1 + < S^2 > = 2.669667614422358E-012 + E = -154.102468144049 + Variance = 0.454205564468035 + PT norm = 0.150444070826006 + PT2 = -9.776251646116660E-002 + rPT2 = -9.559878906525485E-002 + E+PT2 = -154.200230660510 +/- 1.531873849838843E-004 + E+rPT2 = -154.198066933115 +/- 1.497969675356042E-004 + + * State 2 + < S^2 > = 1.99999993235021 + E = -154.054359024850 + Variance = 0.436728057242637 + PT norm = 0.144777342675639 + PT2 = -9.243041248646297E-002 + rPT2 = -9.053280160395777E-002 + E+PT2 = -154.146789437336 +/- 1.524178984624490E-004 + E+rPT2 = -154.144891826454 +/- 1.492887350731448E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.810911919969385E-002 1.30911632460684 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.344122317439748E-002 1.45421032079519 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.317510666100134E-002 1.44696891879637 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.115977787497 + Vee = 149.032723556698 + Vecp = 0.000000000000000E+000 + T = 154.142214306709 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.846978022875 + Vee = 148.797976686601 + Vecp = 0.000000000000000E+000 + T = 154.156070531384 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1285 -154.21045286 + -0.1874 -154.20726625 + -0.2558 -154.20690915 + -0.3300 -154.20671750 + -0.4878 -154.21683174 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1276 -154.15642736 0.05402550 1.47010927 + -0.1841 -154.15518634 0.05207991 1.41716705 + -0.2544 -154.15451491 0.05239424 1.42572056 + -0.3345 -154.15381839 0.05289910 1.43945852 + -0.4768 -154.15168564 0.06514611 1.77271654 + =========== =================== =================== =================== + +* Number of unique beta determinants 34320 +* Number of unique alpha determinants 34320 + +.. >>>>> [ RES MEM : 2.764465 GB ] [ VIRT MEM : 11.268269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.908499 s ] [ CPU TIME: 8197.706497 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 263272 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4506633915007114 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1024682319 0.000000 0.522E-02 -154.0543590418 2.000000 0.525E-02 + 2 -154.1201727461 0.000001 0.713E-03 -154.0727913127 2.000000 0.480E-03 + 3 -154.1209324945 0.000000 0.134E-03 -154.0735429651 2.000000 0.951E-04 + 4 -154.1211009382 0.000001 0.285E-04 -154.0736767733 2.000000 0.238E-04 + 5 -154.1211468203 0.000001 0.499E-05 -154.0737140913 2.000000 0.447E-05 + 6 -154.1211561643 0.000000 0.823E-06 -154.0737218908 2.000000 0.635E-06 + 7 -154.1211577874 0.000000 0.128E-06 -154.0737232591 2.000000 0.796E-07 + 8 -154.1211580271 0.000000 0.213E-07 -154.0737234362 2.000000 0.825E-08 + 9 -154.1211580695 0.000000 0.265E-08 -154.0737234579 2.000000 0.132E-08 + 10 -154.1211580751 0.000000 0.274E-09 -154.0737234609 2.000000 0.164E-09 + 11 -154.1211580756 0.000000 0.238E-10 -154.0737234613 2.000000 0.227E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.166553 GB ] [ VIRT MEM : 11.723526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.148628 s ] [ CPU TIME: 9507.059518 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.907703 GB ] [ VIRT MEM : 11.411015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.180508 s ] [ CPU TIME: 9509.349674 s ] <<<<< .. + +* Energy of state 1 -154.1211580756462 +* S^2 of state 1 0.1387509230904315E-10 +* Energy of state 2 -154.0737234612885 +* S^2 of state 2 1.999999942797773 +* Saved determinants 263272 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.171022 0.8539548 + # Total weight 1.171022 1.693729 + +.. >>>>> [ RES MEM : 2.860344 GB ] [ VIRT MEM : 11.358257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.220740 s ] [ CPU TIME: 9587.181112 s ] <<<<< .. + +* Number of generators 259040 + +.. >>>>> [ RES MEM : 2.860344 GB ] [ VIRT MEM : 11.358257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.221721 s ] [ CPU TIME: 9587.252193 s ] <<<<< .. + +* Number of selectors 259040 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* PT2 Energy denominator -154.1211580756462 +* PT2 Energy denominator -154.0737234612885 + +.. >>>>> [ RES MEM : 2.956375 GB ] [ VIRT MEM : 11.458027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.423869 s ] [ CPU TIME: 9601.770067 s ] <<<<< .. + +* Number of generators 75695 + +.. >>>>> [ RES MEM : 2.956375 GB ] [ VIRT MEM : 11.458027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.424347 s ] [ CPU TIME: 9601.805166 s ] <<<<< .. + +* Number of selectors 75695 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 81303 +* Number of fragmented tasks 3754 +* Number of threads for PT2 72 +* Memory (Gb) 2.891001107729971 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2026960333 0.138E-02 0.3993531689 0.0178115375 8.1869 + 4 -154.2025581020 0.937E-03 0.3992920696 0.0177686969 9.2689 + 5 -154.2027764082 0.741E-03 0.3998458293 0.0178279543 10.3700 + 7 -154.2024655650 0.593E-03 0.3988214000 0.0177479934 11.9579 + 8 -154.2027841699 0.607E-03 0.4009175649 0.0177908800 13.0859 + 12 -154.2026625930 0.406E-03 0.3995607224 0.0177871157 14.8553 + 14 -154.2026765151 0.376E-03 0.3996922843 0.0177895193 15.8665 + 18 -154.2028602387 0.316E-03 0.4004450058 0.0178331823 17.6302 + 20 -154.2028371746 0.339E-03 0.4003033506 0.0178303108 19.1687 + 24 -154.2029746995 0.315E-03 0.4010437976 0.0178554946 20.1789 + 27 -154.2030075712 0.295E-03 0.4012415980 0.0178603241 21.8289 + 30 -154.2029882627 0.286E-03 0.4012015590 0.0178540559 23.5429 + 34 -154.2028317764 0.225E-03 0.4001446087 0.0178329601 24.9330 + 37 -154.2028118017 0.211E-03 0.4000624366 0.0178270227 25.9639 + 42 -154.2027272378 0.190E-03 0.3996129404 0.0178108007 27.9039 + 49 -154.2026838124 0.168E-03 0.3993497499 0.0178024264 29.4889 + 52 -154.2026889991 0.162E-03 0.3993159495 0.0178053436 30.5058 + 58 -154.2026119576 0.143E-03 0.3987587404 0.0177944753 31.7049 + 63 -154.2025490044 0.136E-03 0.3984186524 0.0177826498 32.8896 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.680134 GB ] [ VIRT MEM : 12.781570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.384341 s ] [ CPU TIME: 11975.851668 s ] <<<<< .. + +* Number of generators 183642 + +.. >>>>> [ RES MEM : 4.680134 GB ] [ VIRT MEM : 12.781570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.385059 s ] [ CPU TIME: 11975.903519 s ] <<<<< .. + +* Number of selectors 183642 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 211806 +* Number of fragmented tasks 6928 +* Number of threads for PT2 72 +* Memory (Gb) 2.896759909912944 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1481892356 0.113E-02 0.3719573977 0.0158734647 13.0898 + 4 -154.1485093604 0.953E-03 0.3747891036 0.0158870522 15.5484 + 5 -154.1484096518 0.733E-03 0.3748244201 0.0158351972 16.9164 + 7 -154.1491383356 0.715E-03 0.3787441461 0.0159688598 20.5434 + 9 -154.1491899430 0.578E-03 0.3795149974 0.0159562057 22.0234 + 10 -154.1491128149 0.514E-03 0.3794524950 0.0159309399 23.1944 + 12 -154.1492234934 0.439E-03 0.3788943926 0.0159928054 25.2394 + 15 -154.1493050036 0.426E-03 0.3788148213 0.0160224319 28.2674 + 18 -154.1493970128 0.371E-03 0.3797375185 0.0160226846 30.1087 + 20 -154.1493506692 0.307E-03 0.3796106246 0.0160092754 32.8155 + 24 -154.1493731127 0.292E-03 0.3800775042 0.0159992243 34.0852 + 26 -154.1491970378 0.286E-03 0.3791690148 0.0159646965 35.1254 + 28 -154.1491685529 0.275E-03 0.3791009366 0.0159553550 37.7353 + 29 -154.1492177665 0.277E-03 0.3792919591 0.0159685380 39.2804 + 30 -154.1492538944 0.270E-03 0.3794607779 0.0159761525 41.5016 + 34 -154.1492097804 0.240E-03 0.3795377978 0.0159583727 44.0984 + 40 -154.1493371732 0.200E-03 0.3799546263 0.0159952007 45.4564 + 41 -154.1493310880 0.195E-03 0.3798838135 0.0159947553 47.3983 + 43 -154.1492903294 0.184E-03 0.3795803080 0.0159885751 48.6255 + 45 -154.1492536078 0.185E-03 0.3792023258 0.0159871938 50.0575 + 47 -154.1492282544 0.176E-03 0.3790896099 0.0159811854 51.2935 + 50 -154.1493354815 0.200E-03 0.3796604127 0.0160020392 52.7274 + 52 -154.1493517688 0.202E-03 0.3797943354 0.0160038715 54.2823 + 58 -154.1492610229 0.183E-03 0.3793856979 0.0159822067 56.0224 + 63 -154.1492640259 0.180E-03 0.3794702685 0.0159804678 57.3334 + 65 -154.1492246470 0.178E-03 0.3792041610 0.0159749143 59.7622 + 71 -154.1492493775 0.176E-03 0.3794013927 0.0159769139 60.9644 + 77 -154.1493370179 0.172E-03 0.3798540701 0.0159932478 62.8844 + 80 -154.1493713918 0.167E-03 0.3800723199 0.0159985860 65.4134 + 87 -154.1492905893 0.139E-03 0.3795066539 0.0159873915 66.5144 + 91 -154.1492562523 0.135E-03 0.3793028381 0.0159814815 68.4564 + 98 -154.1492107233 0.133E-03 0.3792105297 0.0159669864 69.8119 + 103 -154.1492536929 0.137E-03 0.3794545087 0.0159749540 70.9244 + 104 -154.1492528520 0.136E-03 0.3794840246 0.0159738876 72.4648 + 111 -154.1491934441 0.129E-03 0.3790802365 0.0159649427 76.3000 +========== ================= =========== =============== =============== ================= + n_d = 372322 + Using pt2-matching weight in selection + # PT2 weight 1.171022 0.8539548 + # Total weight 1.171022 1.693729 + +.. >>>>> [ RES MEM : 4.258621 GB ] [ VIRT MEM : 12.230377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.698103 s ] [ CPU TIME: 17472.288247 s ] <<<<< .. + +* Number of generators 259040 + +.. >>>>> [ RES MEM : 4.258621 GB ] [ VIRT MEM : 12.230377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.698998 s ] [ CPU TIME: 17472.352123 s ] <<<<< .. + +* Number of selectors 259040 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 + Using pt2-matching weight in selection + # PT2 weight 1.310895 0.7628375 + # Total weight 1.310895 1.513007 +* Correlation ratio 0.8558420159723812 + +Summary at N_det = 263272 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12115808 -154.07372346 +# Excit. (au) 0.00000000 0.04743461 +# Excit. (eV) 0.00000000 1.29076211 +# PT2 -0.08142068 0.00012740 -0.07548269 0.00012859 +# rPT2 -0.07999757 0.00012517 -0.07429638 0.00012657 +# +# E+PT2 -154.20257876 0.00012740 -154.14920615 0.00012859 +# E+rPT2 -154.20115565 0.00012517 -154.14801984 0.00012657 +# Excit. (au) 0.00000000 0.00018017 0.05337260 0.00018102 +# Excit. (eV) 0.00000000 0.00490269 1.45234307 0.00492570 +# ============ ============================= ============================= + + N_det = 263272 + N_states = 2 + N_sop = 26663 + + * State 1 + < S^2 > = 1.387509230904315E-011 + E = -154.121158075646 + Variance = 0.398559150763303 + PT norm = 0.133377039473969 + PT2 = -8.142068170675734E-002 + rPT2 = -7.999757015953821E-002 + E+PT2 = -154.202578757353 +/- 1.273997641199069E-004 + E+rPT2 = -154.201155645806 +/- 1.251730070892422E-004 + + * State 2 + < S^2 > = 1.99999994279777 + E = -154.073723461289 + Variance = 0.379146822912363 + PT norm = 0.126361827407218 + PT2 = -7.548269301563679E-002 + rPT2 = -7.429637958500167E-002 + E+PT2 = -154.149206154304 +/- 1.285930412409175E-004 + E+rPT2 = -154.148019840874 +/- 1.265720262795315E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.743461435765539E-002 1.29076210581364 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.337260304877595E-002 1.45234307133933 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.313580493219661E-002 1.44589946386517 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.087850243275 + Vee = 148.973743808157 + Vecp = 0.000000000000000E+000 + T = 154.154376579431 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.845559795175 + Vee = 148.756329534813 + Vecp = 0.000000000000000E+000 + T = 154.176935019033 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0956 -154.21699348 + -0.1285 -154.21269471 + -0.1874 -154.20922228 + -0.2558 -154.20832406 + -0.3300 -154.20785743 + -0.4878 -154.21552042 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0905 -154.16233335 0.05466013 1.48737851 + -0.1276 -154.15838379 0.05431093 1.47787613 + -0.1841 -154.15660407 0.05261821 1.43181499 + -0.2544 -154.15566219 0.05266187 1.43300317 + -0.3345 -154.15487222 0.05298522 1.44180176 + -0.4768 -154.15295247 0.06256795 1.70256137 + =========== =================== =================== =================== + +* Number of unique beta determinants 70635 +* Number of unique alpha determinants 70635 + +.. >>>>> [ RES MEM : 4.013313 GB ] [ VIRT MEM : 11.948212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.156078 s ] [ CPU TIME: 17858.260924 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 635604 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.051731482148170 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1211581671 0.000000 0.288E-02 -154.0737235062 2.000000 0.232E-02 + 2 -154.1312726700 0.000001 0.605E-03 -154.0822716741 2.000000 0.302E-03 + 3 -154.1317095366 0.000000 0.939E-04 -154.0825862169 2.000000 0.541E-04 + 4 -154.1318668363 0.000002 0.264E-04 -154.0826706356 2.000000 0.107E-04 + 5 -154.1319347927 0.000000 0.615E-05 -154.0826950842 2.000000 0.222E-05 + 6 -154.1319516833 0.000000 0.174E-05 -154.0827002065 2.000000 0.317E-06 + 7 -154.1319555141 0.000000 0.358E-06 -154.0827009837 2.000000 0.488E-07 + 8 -154.1319563525 0.000000 0.527E-07 -154.0827011002 2.000000 0.775E-08 + 9 -154.1319564855 0.000000 0.702E-08 -154.0827011192 2.000000 0.129E-08 + 10 -154.1319565025 0.000000 0.786E-09 -154.0827011222 2.000000 0.226E-09 + 11 -154.1319565044 0.000000 0.103E-09 -154.0827011228 2.000000 0.373E-10 + 12 -154.1319565046 0.000000 0.163E-10 -154.0827011229 2.000000 0.479E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.727989 GB ] [ VIRT MEM : 12.792347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.663257 s ] [ CPU TIME: 21931.668421 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.074482 GB ] [ VIRT MEM : 12.011086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.742888 s ] [ CPU TIME: 21936.269890 s ] <<<<< .. + +* Energy of state 1 -154.1319565046111 +* S^2 of state 1 0.3875486968437290E-10 +* Energy of state 2 -154.0827011228516 +* S^2 of state 2 2.000000060892712 +* Saved determinants 635604 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.310895 0.7628375 + # Total weight 1.310895 1.502635 + +.. >>>>> [ RES MEM : 3.949493 GB ] [ VIRT MEM : 11.882759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.237403 s ] [ CPU TIME: 22073.739029 s ] <<<<< .. + +* Number of generators 623549 + +.. >>>>> [ RES MEM : 3.949493 GB ] [ VIRT MEM : 11.882759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.239214 s ] [ CPU TIME: 22073.868971 s ] <<<<< .. + +* Number of selectors 623549 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 +* PT2 Energy denominator -154.1319565046111 +* PT2 Energy denominator -154.0827011228516 + +.. >>>>> [ RES MEM : 4.166626 GB ] [ VIRT MEM : 12.105637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.755695 s ] [ CPU TIME: 22110.868765 s ] <<<<< .. + +* Number of generators 218055 + +.. >>>>> [ RES MEM : 4.166626 GB ] [ VIRT MEM : 12.105637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.756506 s ] [ CPU TIME: 22110.927820 s ] <<<<< .. + +* Number of selectors 218055 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 236364 +* Number of fragmented tasks 4195 +* Number of threads for PT2 72 +* Memory (Gb) 6.971728421188891 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2036228012 0.114E-03 0.3638631318 0.0150372641 16.2780 + 4 -154.2039639647 0.378E-03 0.3648681096 0.0151418064 19.5309 + 5 -154.2041236048 0.342E-03 0.3655516343 0.0151710396 21.6504 + 6 -154.2042287669 0.331E-03 0.3661635086 0.0151912857 24.7893 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.110981 GB ] [ VIRT MEM : 12.142586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.875590 s ] [ CPU TIME: 23974.567526 s ] <<<<< .. + +* Number of generators 406083 + +.. >>>>> [ RES MEM : 4.110981 GB ] [ VIRT MEM : 12.142586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.876799 s ] [ CPU TIME: 23974.654983 s ] <<<<< .. + +* Number of selectors 406083 +* Number of comb teeth 100 +* pt2_n_tasks_max 41 +* Number of tasks 461088 +* Number of fragmented tasks 7494 +* Number of threads for PT2 72 +* Memory (Gb) 6.981753257699311 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1503488696 0.103E-02 0.3537265971 0.0136799270 27.8657 + 6 -154.1505309941 0.748E-03 0.3528484791 0.0137849222 34.6327 + 7 -154.1504767373 0.629E-03 0.3516730410 0.0138056246 37.2513 + 8 -154.1503592144 0.522E-03 0.3509997075 0.0137873660 41.3797 + 9 -154.1502356822 0.491E-03 0.3502980602 0.0137700871 42.5856 + 11 -154.1501157460 0.475E-03 0.3489502989 0.0137702770 45.9220 + 14 -154.1502644677 0.385E-03 0.3505182208 0.0137699721 49.3697 + 17 -154.1502113349 0.340E-03 0.3506701811 0.0137454799 51.7583 + 19 -154.1499654433 0.353E-03 0.3490690989 0.0137042489 54.9318 + 20 -154.1499515414 0.311E-03 0.3489632030 0.0137027787 58.0336 + 22 -154.1498128224 0.299E-03 0.3482734043 0.0136737992 59.4067 + 24 -154.1499825145 0.314E-03 0.3492266705 0.0137038871 61.3466 + 28 -154.1498056753 0.272E-03 0.3481451069 0.0136753863 66.7320 + 29 -154.1497922692 0.255E-03 0.3481533052 0.0136704271 70.0626 + 30 -154.1498084927 0.247E-03 0.3483125230 0.0136713532 71.4265 + 31 -154.1497624279 0.243E-03 0.3480982376 0.0136609091 72.4842 + 33 -154.1498386948 0.228E-03 0.3484025596 0.0136791173 74.3053 + 34 -154.1498072479 0.223E-03 0.3482042946 0.0136734639 76.3730 + 38 -154.1498918844 0.203E-03 0.3490397106 0.0136770447 78.1522 + 40 -154.1500298150 0.243E-03 0.3500057103 0.0136960823 79.2336 + 42 -154.1500330880 0.234E-03 0.3498718325 0.0137017685 86.3897 + 44 -154.1500059764 0.233E-03 0.3498094196 0.0136925629 89.8396 + 51 -154.1499174032 0.205E-03 0.3492390823 0.0136809680 92.3362 + 53 -154.1499327013 0.198E-03 0.3493706892 0.0136827671 93.8126 + 60 -154.1498993396 0.193E-03 0.3489225391 0.0136849445 94.9686 + 61 -154.1499069334 0.190E-03 0.3489882677 0.0136856224 98.0366 + 62 -154.1498789173 0.189E-03 0.3488390818 0.0136803103 99.1776 + 63 -154.1498947405 0.187E-03 0.3489486518 0.0136823075 100.9616 + 69 -154.1498703139 0.178E-03 0.3487817547 0.0136796863 104.0456 + 73 -154.1499565187 0.169E-03 0.3491436312 0.0137000651 108.9728 + 85 -154.1500367731 0.153E-03 0.3495459223 0.0137157548 110.8244 + 87 -154.1500702369 0.157E-03 0.3497758104 0.0137206538 111.8467 + 89 -154.1500745032 0.154E-03 0.3498171628 0.0137208441 115.2346 + 94 -154.1500316382 0.145E-03 0.3495301405 0.0137144479 118.9592 + 103 -154.1499944280 0.136E-03 0.3492083145 0.0137113817 121.7566 + 109 -154.1499966124 0.129E-03 0.3492372356 0.0137110505 122.9606 + 110 -154.1499905038 0.128E-03 0.3491965254 0.0137100079 124.4600 + 113 -154.1499781681 0.125E-03 0.3491554858 0.0137072593 129.2719 + 123 -154.1499686304 0.121E-03 0.3490074271 0.0137079310 130.8405 + 124 -154.1499542660 0.121E-03 0.3489265815 0.0137051590 132.1974 + 126 -154.1499558932 0.119E-03 0.3489215644 0.0137058993 133.9315 + 131 -154.1499247468 0.116E-03 0.3487166101 0.0137018595 136.3486 + 138 -154.1498715783 0.113E-03 0.3484250617 0.0136918618 138.6882 +========== ================= =========== =============== =============== ================= + n_d = 898879 + Using pt2-matching weight in selection + # PT2 weight 1.310895 0.7628375 + # Total weight 1.310895 1.502635 + +.. >>>>> [ RES MEM : 4.123043 GB ] [ VIRT MEM : 11.959030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.884947 s ] [ CPU TIME: 33980.439871 s ] <<<<< .. + +* Number of generators 623549 + +.. >>>>> [ RES MEM : 4.123043 GB ] [ VIRT MEM : 11.959030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.886690 s ] [ CPU TIME: 33980.565724 s ] <<<<< .. + +* Number of selectors 623549 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 + Using pt2-matching weight in selection + # PT2 weight 1.475892 0.6775562 + # Total weight 1.475892 1.334648 +* Correlation ratio 0.8727751726126504 + +Summary at N_det = 635604 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13195650 -154.08270112 +# Excit. (au) 0.00000000 0.04925538 +# Excit. (eV) 0.00000000 1.34030773 +# PT2 -0.07187657 0.00054658 -0.06716874 0.00011189 +# rPT2 -0.07080518 0.00053844 -0.06626165 0.00011038 +# +# E+PT2 -154.20383308 0.00054658 -154.14986986 0.00011189 +# E+rPT2 -154.20276169 0.00053844 -154.14896278 0.00011038 +# Excit. (au) 0.00000000 0.00077298 0.05396321 0.00055792 +# Excit. (eV) 0.00000000 0.02103399 1.46841439 0.01518171 +# ============ ============================= ============================= + + N_det = 635604 + N_states = 2 + N_sop = 50535 + + * State 1 + < S^2 > = 3.875486968437290E-011 + E = -154.131956504611 + Variance = 0.363691293524262 + PT norm = 0.123010069879744 + PT2 = -7.187657150296689E-002 + rPT2 = -7.080518446213499E-002 + E+PT2 = -154.203833076114 +/- 5.465826409784251E-004 + E+rPT2 = -154.202761689073 +/- 5.384353191732415E-004 + + * State 2 + < S^2 > = 2.00000006089271 + E = -154.082701122852 + Variance = 0.348469521639438 + PT norm = 0.117002004711765 + PT2 = -6.716874045719898E-002 + rPT2 = -6.626165359732798E-002 + E+PT2 = -154.149869863309 +/- 1.118889751774111E-004 + E+rPT2 = -154.148962776449 +/- 1.103779595106438E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.925538175956490E-002 1.34030772977857 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.396321280533281E-002 1.46841438768522 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.379891262435876E-002 1.46394355029250 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.076523046927 + Vee = 148.937061448666 + Vecp = 0.000000000000000E+000 + T = 154.168933313608 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.848285259483 + Vee = 148.733219547765 + Vecp = 0.000000000000000E+000 + T = 154.193792808826 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0800 -154.21513238 + -0.0956 -154.21628890 + -0.1285 -154.21345667 + -0.1874 -154.21029758 + -0.2558 -154.20924427 + -0.3300 -154.20867292 + -0.4878 -154.21486955 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0743 -154.15673908 0.05839330 1.58896332 + -0.0905 -154.16049036 0.05579854 1.51835613 + -0.1276 -154.15851741 0.05493926 1.49497389 + -0.1841 -154.15702263 0.05327495 1.44968591 + -0.2544 -154.15613542 0.05310885 1.44516605 + -0.3345 -154.15539097 0.05328195 1.44987636 + -0.4768 -154.15368634 0.06118321 1.66488061 + =========== =================== =================== =================== + +* Number of unique beta determinants 146717 +* Number of unique alpha determinants 146717 + +.. >>>>> [ RES MEM : 4.351727 GB ] [ VIRT MEM : 12.240768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.124166 s ] [ CPU TIME: 35186.162191 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1534537 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.468657471239567 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1319565072 0.000000 0.236E-02 -154.0827011251 2.000000 0.155E-02 + 2 -154.1405158223 0.000001 0.435E-03 -154.0887169044 2.000000 0.172E-03 + 3 -154.1408288240 0.000000 0.519E-04 -154.0888925102 2.000000 0.269E-04 + 4 -154.1409189021 0.000000 0.135E-04 -154.0889362538 2.000000 0.433E-05 + 5 -154.1409520725 0.000001 0.535E-05 -154.0889470764 2.000000 0.982E-06 + 6 -154.1409653952 0.000001 0.246E-05 -154.0889497285 2.000000 0.195E-06 + 7 -154.1409702937 0.000000 0.557E-06 -154.0889501948 2.000000 0.307E-07 + 8 -154.1409715640 0.000000 0.132E-06 -154.0889502678 2.000000 0.582E-08 + 9 -154.1409718547 0.000000 0.268E-07 -154.0889502801 2.000000 0.777E-09 + 10 -154.1409719156 0.000000 0.459E-08 -154.0889502821 2.000000 0.145E-09 + 11 -154.1409719249 0.000000 0.599E-09 -154.0889502825 2.000000 0.295E-10 + 12 -154.1409719262 0.000000 0.837E-10 -154.0889502825 2.000000 0.544E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.847950 GB ] [ VIRT MEM : 13.876053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.962882 s ] [ CPU TIME: 48670.388030 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.270359 GB ] [ VIRT MEM : 12.157291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 723.153468 s ] [ CPU TIME: 48677.931607 s ] <<<<< .. + +* Energy of state 1 -154.1409719261772 +* S^2 of state 1 0.1710398835859320E-09 +* Energy of state 2 -154.0889502825447 +* S^2 of state 2 1.999999992047735 +* Saved determinants 1534537 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.475892 0.6775562 + # Total weight 1.475892 1.323375 + +.. >>>>> [ RES MEM : 4.003761 GB ] [ VIRT MEM : 11.893196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.624882 s ] [ CPU TIME: 48956.859168 s ] <<<<< .. + +* Number of generators 1499816 + +.. >>>>> [ RES MEM : 4.003761 GB ] [ VIRT MEM : 11.893196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.628493 s ] [ CPU TIME: 48957.115409 s ] <<<<< .. + +* Number of selectors 1499816 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 +* PT2 Energy denominator -154.1409719261772 +* PT2 Energy denominator -154.0889502825447 + +.. >>>>> [ RES MEM : 4.492905 GB ] [ VIRT MEM : 12.411667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.823486 s ] [ CPU TIME: 49023.963088 s ] <<<<< .. + +* Number of generators 614730 + +.. >>>>> [ RES MEM : 4.492905 GB ] [ VIRT MEM : 12.411667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 746.825251 s ] [ CPU TIME: 49024.090568 s ] <<<<< .. + +* Number of selectors 614730 +* Number of comb teeth 100 +* pt2_n_tasks_max 62 +* Number of tasks 659993 +* Number of fragmented tasks 4583 +* Number of threads for PT2 72 +* Memory (Gb) 9.523041900619864 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2052200729 0.658E-03 0.3326398385 0.0131385821 47.6557 + 4 -154.2045155396 0.935E-03 0.3293770294 0.0129879387 55.0324 + 6 -154.2038875838 0.731E-03 0.3268732213 0.0128274611 61.4847 + 7 -154.2040688408 0.633E-03 0.3278667340 0.0128613264 63.2417 + 8 -154.2036674364 0.687E-03 0.3256208449 0.0127849774 69.6447 + 9 -154.2037097480 0.598E-03 0.3259772551 0.0127881608 74.5507 + 11 -154.2041202593 0.577E-03 0.3285699570 0.0128545159 75.9957 + 12 -154.2041471264 0.539E-03 0.3285183962 0.0128689844 80.2387 + 14 -154.2041328710 0.458E-03 0.3290120619 0.0128486198 81.6796 + 18 -154.2041503765 0.385E-03 0.3294215803 0.0128429028 84.8598 + 20 -154.2042000726 0.374E-03 0.3298712662 0.0128488249 93.5798 + 26 -154.2043450263 0.364E-03 0.3305106651 0.0128824913 95.2587 + 27 -154.2043946442 0.352E-03 0.3307954082 0.0128910400 100.1917 + 28 -154.2045752789 0.385E-03 0.3318475818 0.0129220828 105.7752 + 30 -154.2047008874 0.378E-03 0.3323990483 0.0129490571 108.3347 + 33 -154.2048506487 0.370E-03 0.3332847566 0.0129750228 112.6575 + 34 -154.2048390351 0.347E-03 0.3331088067 0.0129771874 115.6987 + 37 -154.2048677371 0.323E-03 0.3335743514 0.0129723280 117.5857 + 42 -154.2048737588 0.288E-03 0.3335518671 0.0129770867 126.5177 + 43 -154.2048847062 0.281E-03 0.3336624639 0.0129776912 137.0307 + 55 -154.2048724647 0.266E-03 0.3338695033 0.0129643327 142.5598 + 63 -154.2050347761 0.247E-03 0.3345790613 0.0130006000 145.1557 + 71 -154.2050051467 0.239E-03 0.3344979820 0.0129928077 149.5267 + 78 -154.2052100693 0.229E-03 0.3355407391 0.0130339397 151.6314 + 82 -154.2051290133 0.220E-03 0.3350723835 0.0130197283 159.1647 + 89 -154.2050616634 0.205E-03 0.3347457557 0.0130057439 160.3067 + 93 -154.2051728126 0.202E-03 0.3353900611 0.0130258582 165.2337 + 106 -154.2051336029 0.180E-03 0.3350443756 0.0130228203 171.4277 + 113 -154.2051834587 0.174E-03 0.3353390138 0.0130316386 172.6397 + 123 -154.2051940220 0.162E-03 0.3353413086 0.0130361515 173.9667 + 125 -154.2052294165 0.162E-03 0.3354932809 0.0130442643 179.4077 + 126 -154.2052154859 0.161E-03 0.3354245751 0.0130413873 181.8367 + 128 -154.2052268194 0.159E-03 0.3355069485 0.0130429170 183.9117 + 136 -154.2052718682 0.158E-03 0.3357011760 0.0130533031 185.9349 + 143 -154.2052894376 0.151E-03 0.3358496632 0.0130549137 187.4219 + 147 -154.2052558000 0.149E-03 0.3356627303 0.0130487926 188.7557 + 152 -154.2051944486 0.147E-03 0.3353293151 0.0130368951 193.3665 + 157 -154.2051953845 0.141E-03 0.3353258396 0.0130373527 204.9671 + 181 -154.2051672327 0.130E-03 0.3351242775 0.0130338300 206.9743 + 186 -154.2051963354 0.128E-03 0.3352852074 0.0130395670 211.9467 + 187 -154.2051969045 0.126E-03 0.3352549811 0.0130407675 214.3485 + 212 -154.2051153785 0.113E-03 0.3349909126 0.0130187777 220.3697 + 216 -154.2051062159 0.111E-03 0.3349410654 0.0130170148 222.4837 + 234 -154.2051018522 0.105E-03 0.3348997682 0.0130170278 229.5398 + 252 -154.2051377653 0.101E-03 0.3351106127 0.0130234228 231.1448 + 258 -154.2051007340 0.959E-04 0.3349700820 0.0130142214 235.9627 + 264 -154.2050881948 0.953E-04 0.3348958965 0.0130122508 237.9314 + 267 -154.2050758914 0.948E-04 0.3348391485 0.0130096130 240.0798 + 275 -154.2050768166 0.936E-04 0.3348275407 0.0130101253 245.3483 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.094307 GB ] [ VIRT MEM : 13.347050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.163669 s ] [ CPU TIME: 66720.831928 s ] <<<<< .. + +* Number of generators 886714 + +.. >>>>> [ RES MEM : 5.094307 GB ] [ VIRT MEM : 13.347050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.165919 s ] [ CPU TIME: 66720.991993 s ] <<<<< .. + +* Number of selectors 886714 +* Number of comb teeth 100 +* pt2_n_tasks_max 89 +* Number of tasks 990154 +* Number of fragmented tasks 7880 +* Number of threads for PT2 72 +* Memory (Gb) 9.537524330541492 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1486941864 0.148E-02 0.3161730662 0.0118829616 67.7950 + 6 -154.1498715722 0.967E-03 0.3227750390 0.0121062123 77.5470 + 7 -154.1497044341 0.828E-03 0.3216893038 0.0120829084 82.6510 + 8 -154.1497565692 0.695E-03 0.3218864832 0.0120992199 89.0950 + 9 -154.1497752155 0.611E-03 0.3220229624 0.0121014251 94.6805 + 12 -154.1498409497 0.458E-03 0.3221858339 0.0121215121 99.2290 + 14 -154.1496906406 0.394E-03 0.3214339415 0.0120924741 106.1080 + 15 -154.1500391468 0.510E-03 0.3235612765 0.0121524232 108.6440 + 18 -154.1500417972 0.429E-03 0.3236375867 0.0121531712 119.6870 + 19 -154.1500475250 0.406E-03 0.3236734629 0.0121534706 124.8520 + 20 -154.1501270899 0.406E-03 0.3240492850 0.0121680551 128.7020 + 25 -154.1502949190 0.347E-03 0.3246634547 0.0122101550 139.8530 + 27 -154.1502231183 0.329E-03 0.3242712404 0.0121966878 148.7940 + 29 -154.1503226985 0.323E-03 0.3250768640 0.0122062696 152.3384 + 30 -154.1503418299 0.313E-03 0.3252180076 0.0122077030 154.1670 + 32 -154.1503893520 0.300E-03 0.3254757491 0.0122184324 163.9690 + 35 -154.1505850836 0.280E-03 0.3266758738 0.0122487537 165.0400 + 36 -154.1506080007 0.273E-03 0.3268839952 0.0122492184 168.0870 + 39 -154.1505265795 0.268E-03 0.3264976432 0.0122311472 170.7060 + 40 -154.1504840753 0.268E-03 0.3261277957 0.0122275873 173.4620 + 42 -154.1504128463 0.262E-03 0.3258197114 0.0122114276 182.0960 + 43 -154.1504247866 0.256E-03 0.3259354244 0.0122119655 186.2591 + 47 -154.1503571157 0.244E-03 0.3256336673 0.0121970977 192.5550 + 50 -154.1504544642 0.241E-03 0.3261075032 0.0122187078 194.5230 + 54 -154.1505058009 0.242E-03 0.3264586920 0.0122256762 196.5601 + 58 -154.1504828234 0.224E-03 0.3263296980 0.0122220293 202.6750 + 63 -154.1505737056 0.216E-03 0.3269494680 0.0122341926 209.8530 + 67 -154.1505715097 0.206E-03 0.3269377513 0.0122333687 211.6243 + 71 -154.1505784872 0.197E-03 0.3271169022 0.0122303421 225.2600 + 73 -154.1506446186 0.201E-03 0.3275156606 0.0122414031 233.3182 + 85 -154.1505536280 0.177E-03 0.3268946964 0.0122281704 239.6320 + 89 -154.1505838075 0.174E-03 0.3269589269 0.0122367919 241.5498 + 98 -154.1505437274 0.158E-03 0.3267950032 0.0122279466 243.9170 + 100 -154.1505337521 0.155E-03 0.3267552363 0.0122256619 247.6010 + 104 -154.1505462305 0.148E-03 0.3268668911 0.0122266001 256.2500 + 114 -154.1506169706 0.141E-03 0.3273016979 0.0122385933 265.0050 + 115 -154.1506288949 0.138E-03 0.3273753118 0.0122405349 270.0490 + 124 -154.1505837546 0.131E-03 0.3272590712 0.0122278897 277.8990 + 128 -154.1505927231 0.131E-03 0.3272550852 0.0122315750 281.3480 + 134 -154.1506395067 0.125E-03 0.3275301010 0.0122398670 282.6569 + 144 -154.1506176180 0.117E-03 0.3274365361 0.0122348136 291.7920 + 145 -154.1506305624 0.117E-03 0.3275192865 0.0122369728 295.0010 + 154 -154.1506668540 0.113E-03 0.3276744114 0.0122456407 300.4020 + 159 -154.1506839839 0.113E-03 0.3278051563 0.0122481949 301.5730 + 162 -154.1507044413 0.113E-03 0.3279244458 0.0122519250 305.7387 + 163 -154.1507062976 0.112E-03 0.3279008774 0.0122532611 307.0164 + 177 -154.1506712300 0.105E-03 0.3276919666 0.0122474747 312.6053 + 182 -154.1506952804 0.103E-03 0.3278771305 0.0122504938 320.4344 + 186 -154.1507191077 0.102E-03 0.3280520455 0.0122536271 325.3413 + 189 -154.1506992668 0.102E-03 0.3279288764 0.0122504396 326.3739 + 201 -154.1506854238 0.956E-04 0.3278487186 0.0122479059 331.7345 +========== ================= =========== =============== =============== ================= + n_d = 2170163 + Using pt2-matching weight in selection + # PT2 weight 1.475892 0.6775562 + # Total weight 1.475892 1.323375 + +.. >>>>> [ RES MEM : 5.199688 GB ] [ VIRT MEM : 13.095234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.387280 s ] [ CPU TIME: 90634.096029 s ] <<<<< .. + +* Number of generators 1499816 + +.. >>>>> [ RES MEM : 5.199688 GB ] [ VIRT MEM : 13.095234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.390911 s ] [ CPU TIME: 90634.357382 s ] <<<<< .. + +* Number of selectors 1499816 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 + Using pt2-matching weight in selection + # PT2 weight 1.424427 0.7020365 + # Total weight 1.424427 1.371189 +* Correlation ratio 0.8866099652416237 + +Summary at N_det = 1534537 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14097193 -154.08895028 +# Excit. (au) 0.00000000 0.05202164 +# Excit. (eV) 0.00000000 1.41558158 +# PT2 -0.06409711 0.00008699 -0.06174144 0.00009535 +# rPT2 -0.06327391 0.00008587 -0.06099434 0.00009420 +# +# E+PT2 -154.20506904 0.00008699 -154.15069172 0.00009535 +# E+rPT2 -154.20424584 0.00008587 -154.14994462 0.00009420 +# Excit. (au) 0.00000000 0.00012302 0.05437731 0.00012907 +# Excit. (eV) 0.00000000 0.00334745 1.47968262 0.00351213 +# ============ ============================= ============================= + + N_det = 1534537 + N_states = 2 + N_sop = 91782 + + * State 1 + < S^2 > = 1.710398835859320E-010 + E = -154.140971926177 + Variance = 0.334751406742493 + PT norm = 0.114061661964863 + PT2 = -6.409711109863148E-002 + rPT2 = -6.327391351462185E-002 + E+PT2 = -154.205069037276 +/- 8.698584530781620E-005 + E+rPT2 = -154.204245839692 +/- 8.586868828664807E-005 + + * State 2 + < S^2 > = 1.99999999204774 + E = -154.088950282545 + Variance = 0.327891979326088 + PT norm = 0.110674194412495 + PT2 = -6.174144231149089E-002 + rPT2 = -6.099433626942528E-002 + E+PT2 = -154.150691724856 +/- 9.535269963383104E-005 + E+rPT2 = -154.149944618814 +/- 9.419887854775571E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.202164363254269E-002 1.41558157881789 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.437731241968328E-002 1.47968261654033 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.430122087773270E-002 1.47761205941126 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.077199653840 + Vee = 148.911572906373 + Vecp = 0.000000000000000E+000 + T = 154.186083041249 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.853986531667 + Vee = 148.718797681170 + Vecp = 0.000000000000000E+000 + T = 154.207666787911 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0708 -154.21671492 + -0.0800 -154.21588068 + -0.0956 -154.21628029 + -0.1285 -154.21404140 + -0.1874 -154.21112537 + -0.2558 -154.20999411 + -0.3300 -154.20936216 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0663 -154.16131413 0.05540079 1.50753285 + -0.0743 -154.15854545 0.05733523 1.56017163 + -0.0905 -154.16030016 0.05598013 1.52329759 + -0.1276 -154.15875550 0.05528590 1.50440650 + -0.1841 -154.15737759 0.05374777 1.46255197 + -0.2544 -154.15651902 0.05347509 1.45513185 + -0.3345 -154.15580583 0.05355634 1.45734272 + =========== =================== =================== =================== + +* Number of unique beta determinants 313483 +* Number of unique alpha determinants 313483 + +.. >>>>> [ RES MEM : 4.645687 GB ] [ VIRT MEM : 12.798801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1403.652949 s ] [ CPU TIME: 95499.511884 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3686127 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.814755976200104 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1377708651 0.000002 0.414E-02 -151.7701022139 2.411996 0.414E+04 + 2 -154.1478267328 0.000001 0.638E-03 -153.1783007485 2.052271 0.105E+04 + 3 -154.1487906888 0.000001 0.756E-04 -153.8305559342 2.017174 0.114E+00 + 4 -154.1489651872 0.000000 0.217E-04 -154.0761688934 2.000172 0.555E-02 + 5 -154.1490088175 0.000000 0.399E-05 -154.0915376479 1.999919 0.994E-03 + 6 -154.1490179928 0.000000 0.153E-05 -154.0934606435 1.999960 0.171E-03 + 7 -154.1490216895 0.000000 0.600E-06 -154.0938021697 1.999981 0.327E-04 + 8 -154.1490230849 0.000000 0.145E-06 -154.0938742378 1.999996 0.677E-05 + 9 -154.1490234339 0.000000 0.383E-07 -154.0938887220 1.999999 0.991E-06 + 10 -154.1490235387 0.000000 0.110E-07 -154.0938913568 2.000000 0.203E-06 + 11 -154.1490235685 0.000000 0.229E-08 -154.0938918444 2.000000 0.309E-07 + 12 -154.1490235743 0.000000 0.383E-09 -154.0938919251 2.000000 0.472E-08 + 13 -154.1490235752 0.000000 0.603E-10 -154.0938919372 2.000000 0.981E-09 + 14 -154.1490235753 0.000000 0.102E-10 -154.0938919395 2.000000 0.209E-09 + 1 -154.1490235753 0.000000 0.102E-10 -154.0938919395 2.000000 0.209E-09 + 2 -154.1490235753 0.000000 0.311E-11 -154.0938919399 2.000000 0.727E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.172958 GB ] [ VIRT MEM : 17.609119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2495.123797 s ] [ CPU TIME: 169651.361496 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.943489 GB ] [ VIRT MEM : 13.116917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2495.591902 s ] [ CPU TIME: 169660.534829 s ] <<<<< .. + +* Energy of state 1 -154.1490235753464 +* S^2 of state 1 0.1944893497224355E-10 +* Energy of state 2 -154.0938919399439 +* S^2 of state 2 2.000000004246740 +* Saved determinants 3686127 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.424427 0.7020365 + # Total weight 1.424427 1.359558 + +.. >>>>> [ RES MEM : 4.616814 GB ] [ VIRT MEM : 12.775009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2550.128471 s ] [ CPU TIME: 170256.473575 s ] <<<<< .. + +* Number of generators 3592154 + +.. >>>>> [ RES MEM : 4.616814 GB ] [ VIRT MEM : 12.775009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2550.136980 s ] [ CPU TIME: 170257.085419 s ] <<<<< .. + +* Number of selectors 3592154 +* Number of comb teeth 100 +* pt2_n_tasks_max 360 +* PT2 Energy denominator -154.1490235753464 +* PT2 Energy denominator -154.0938919399439 + +.. >>>>> [ RES MEM : 5.843956 GB ] [ VIRT MEM : 14.032654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2553.263501 s ] [ CPU TIME: 170389.379585 s ] <<<<< .. + +* Number of generators 1638361 + +.. >>>>> [ RES MEM : 5.843956 GB ] [ VIRT MEM : 14.032654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2553.267263 s ] [ CPU TIME: 170389.383284 s ] <<<<< .. + +* Number of selectors 1638361 +* Number of comb teeth 100 +* pt2_n_tasks_max 164 +* Number of tasks 1742022 +* Number of fragmented tasks 4919 +* Number of threads for PT2 72 +* Memory (Gb) 10.03097585763782 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2047403574 0.183E-02 0.3018309781 0.0108178351 169.2264 + 4 -154.2046367591 0.112E-02 0.3006796775 0.0108249483 173.2393 + 5 -154.2052607325 0.107E-02 0.3033852834 0.0109629634 213.9110 + 7 -154.2051059931 0.943E-03 0.3022475785 0.0109448515 260.9773 + 9 -154.2054504458 0.764E-03 0.3040841381 0.0110145387 283.7163 + 15 -154.2057042791 0.472E-03 0.3056434490 0.0110581966 286.3683 + 18 -154.2056271587 0.438E-03 0.3056417722 0.0110319680 300.8923 + 19 -154.2054886521 0.443E-03 0.3048479267 0.0110048297 310.2583 + 20 -154.2057013845 0.472E-03 0.3060894959 0.0110409486 327.0863 + 24 -154.2053157066 0.447E-03 0.3038573120 0.0109739888 342.8710 + 27 -154.2052928515 0.414E-03 0.3040224855 0.0109588557 361.5155 + 28 -154.2052929628 0.394E-03 0.3039939043 0.0109590884 363.9670 + 32 -154.2052708418 0.377E-03 0.3038505373 0.0109554989 364.9803 + 33 -154.2053866109 0.384E-03 0.3044551499 0.0109779930 371.3291 + 34 -154.2054582843 0.380E-03 0.3048506145 0.0109915936 380.9363 + 36 -154.2054230579 0.364E-03 0.3046605429 0.0109853133 389.4043 + 40 -154.2054515570 0.334E-03 0.3045466968 0.0110015557 406.2683 + 41 -154.2054295253 0.323E-03 0.3043423971 0.0110000291 423.2502 + 43 -154.2053815651 0.315E-03 0.3041074116 0.0109898418 441.1914 + 45 -154.2054073553 0.298E-03 0.3042475611 0.0109954316 449.6163 + 80 -154.2054969134 0.207E-03 0.3046020162 0.0110180114 458.2034 + 82 -154.2054732621 0.203E-03 0.3044482056 0.0110145005 462.8303 + 84 -154.2054901948 0.198E-03 0.3045307703 0.0110178963 468.3943 + 85 -154.2055175138 0.196E-03 0.3046124726 0.0110258339 472.0713 + 86 -154.2055448449 0.196E-03 0.3047609906 0.0110309492 491.8081 + 104 -154.2056797823 0.180E-03 0.3053210651 0.0110627842 510.5723 + 115 -154.2056699324 0.175E-03 0.3052761596 0.0110608396 522.1953 + 128 -154.2056773856 0.172E-03 0.3053991780 0.0110596526 530.1473 + 131 -154.2056909898 0.168E-03 0.3054663054 0.0110623588 538.9053 + 132 -154.2057013713 0.167E-03 0.3054946444 0.0110650636 540.4463 + 144 -154.2057094131 0.155E-03 0.3055513898 0.0110657572 560.6493 + 153 -154.2057292623 0.152E-03 0.3056185464 0.0110707955 563.3073 + 158 -154.2057652421 0.151E-03 0.3058893093 0.0110751745 565.8823 + 160 -154.2057849178 0.150E-03 0.3060433417 0.0110774550 573.0033 + 163 -154.2057556174 0.147E-03 0.3059006314 0.0110712556 584.2163 + 172 -154.2057847473 0.142E-03 0.3060792357 0.0110761193 602.6547 + 181 -154.2058093302 0.138E-03 0.3062280467 0.0110795858 607.2883 + 182 -154.2058219884 0.138E-03 0.3063066121 0.0110816215 608.5193 + 191 -154.2058344960 0.135E-03 0.3063509717 0.0110849930 615.8043 + 193 -154.2058341454 0.134E-03 0.3063253276 0.0110857175 618.0833 + 198 -154.2058602713 0.132E-03 0.3064006063 0.0110928393 629.0403 + 203 -154.2058553819 0.130E-03 0.3063750999 0.0110920906 633.2734 + 221 -154.2057574910 0.123E-03 0.3059074386 0.0110712299 635.1393 + 222 -154.2057560922 0.123E-03 0.3059115790 0.0110706665 641.6413 + 229 -154.2058041329 0.122E-03 0.3061559358 0.0110804861 656.7403 + 240 -154.2057524542 0.119E-03 0.3059122548 0.0110694002 658.0053 + 251 -154.2057134258 0.117E-03 0.3057386241 0.0110609602 665.3600 + 253 -154.2057065718 0.116E-03 0.3056834716 0.0110600779 666.6973 + 257 -154.2057003012 0.114E-03 0.3056527985 0.0110585989 669.3263 + 258 -154.2056976740 0.114E-03 0.3056445005 0.0110579166 675.7793 + 281 -154.2056827347 0.110E-03 0.3056097086 0.0110538228 681.3233 + 282 -154.2056789434 0.110E-03 0.3055856487 0.0110531997 687.4811 + 290 -154.2056655414 0.108E-03 0.3055254165 0.0110501429 691.6667 + 297 -154.2056594371 0.106E-03 0.3055054415 0.0110485775 695.1263 + 308 -154.2056867503 0.104E-03 0.3056578155 0.0110536386 696.4003 + 312 -154.2056895420 0.104E-03 0.3056801773 0.0110537988 717.2483 + 342 -154.2056988615 0.973E-04 0.3057773438 0.0110538680 737.7478 + 374 -154.2056811548 0.931E-04 0.3056017060 0.0110526303 743.9988 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.522141 GB ] [ VIRT MEM : 15.232800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3305.695347 s ] [ CPU TIME: 223457.953302 s ] <<<<< .. + +* Number of generators 1958093 + +.. >>>>> [ RES MEM : 6.522141 GB ] [ VIRT MEM : 15.232800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3305.699642 s ] [ CPU TIME: 223457.957530 s ] <<<<< .. + +* Number of selectors 1958093 +* Number of comb teeth 100 +* pt2_n_tasks_max 196 +* Number of tasks 2157526 +* Number of fragmented tasks 8173 +* Number of threads for PT2 72 +* Memory (Gb) 10.04801072966307 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1502373806 0.154E-02 0.3051928712 0.0109507611 193.3918 + 4 -154.1503853226 0.112E-02 0.3049561713 0.0110187436 212.8447 + 6 -154.1511359903 0.102E-02 0.3099576129 0.0111239828 230.9348 + 8 -154.1507395362 0.801E-03 0.3074806837 0.0110580105 266.3868 + 9 -154.1504259253 0.785E-03 0.3058789410 0.0109975374 272.8697 + 12 -154.1508272632 0.628E-03 0.3074403317 0.0110928070 306.0990 + 14 -154.1510245020 0.553E-03 0.3088104786 0.0111173242 309.3383 + 15 -154.1510974610 0.519E-03 0.3092277283 0.0111306049 311.3778 + 18 -154.1509165390 0.461E-03 0.3087007059 0.0110823057 342.6738 + 20 -154.1508697381 0.431E-03 0.3083427556 0.0110739399 373.0438 + 21 -154.1508237749 0.412E-03 0.3082253872 0.0110612447 377.0463 + 23 -154.1507136702 0.387E-03 0.3075129523 0.0110411057 378.8228 + 27 -154.1508758862 0.407E-03 0.3087239472 0.0110648960 393.1007 + 28 -154.1508178487 0.396E-03 0.3084495414 0.0110530952 413.7818 + 30 -154.1509145319 0.366E-03 0.3089446280 0.0110719532 451.5248 + 32 -154.1508830013 0.343E-03 0.3088129977 0.0110649498 457.9271 + 34 -154.1509629484 0.334E-03 0.3092057343 0.0110809827 477.4727 + 41 -154.1510645214 0.314E-03 0.3094594003 0.0111077105 501.0288 + 43 -154.1510856779 0.300E-03 0.3096570416 0.0111079388 522.5938 + 47 -154.1511362853 0.290E-03 0.3098911950 0.0111188844 527.0714 + 49 -154.1510984550 0.277E-03 0.3097735030 0.0111075079 529.1737 + 52 -154.1510960357 0.264E-03 0.3097436553 0.0111068010 552.1435 + 58 -154.1510204142 0.240E-03 0.3093013637 0.0110950981 570.1778 + 71 -154.1509157430 0.210E-03 0.3085330429 0.0110817547 576.3948 + 73 -154.1509362334 0.212E-03 0.3086128400 0.0110860466 596.5757 + 74 -154.1509382570 0.209E-03 0.3085762852 0.0110879529 620.7538 + 86 -154.1510066371 0.190E-03 0.3089848853 0.0111001312 638.9090 + 104 -154.1509424336 0.159E-03 0.3084774844 0.0110931316 648.7039 + 105 -154.1509674114 0.160E-03 0.3086028600 0.0110981887 652.8783 + 109 -154.1509738491 0.154E-03 0.3086465125 0.0110990310 655.8369 + 110 -154.1509807341 0.153E-03 0.3086980657 0.0111000486 661.3313 + 114 -154.1509430137 0.151E-03 0.3084720061 0.0110932746 669.7142 + 115 -154.1509371952 0.150E-03 0.3084403873 0.0110921156 672.1663 + 120 -154.1509555284 0.146E-03 0.3084893907 0.0110971132 691.0869 + 124 -154.1509385343 0.142E-03 0.3083463073 0.0110954482 697.9839 + 136 -154.1509530795 0.131E-03 0.3084758654 0.0110961806 699.4805 + 138 -154.1509556749 0.130E-03 0.3084658743 0.0110972398 705.5565 + 139 -154.1509683504 0.129E-03 0.3085424207 0.0110992989 725.1919 + 144 -154.1509306275 0.126E-03 0.3083320969 0.0110924262 727.5518 + 147 -154.1509085282 0.124E-03 0.3081838054 0.0110893163 730.6540 + 149 -154.1508994965 0.123E-03 0.3081519418 0.0110873609 739.2088 + 154 -154.1509029968 0.125E-03 0.3081390333 0.0110890343 756.0799 + 159 -154.1508806633 0.122E-03 0.3079783680 0.0110861624 763.5933 + 163 -154.1509286160 0.121E-03 0.3081917286 0.0110965875 767.6169 + 169 -154.1508968051 0.119E-03 0.3079820890 0.0110917544 776.6098 + 172 -154.1509052710 0.117E-03 0.3079931562 0.0110943939 778.8529 + 177 -154.1509082400 0.114E-03 0.3079931797 0.0110953153 795.3289 + 182 -154.1509002630 0.112E-03 0.3079694202 0.0110931968 814.8988 + 183 -154.1509014317 0.111E-03 0.3079703923 0.0110936804 822.1688 + 198 -154.1508745847 0.107E-03 0.3078652905 0.0110874167 832.9741 + 220 -154.1509092974 0.102E-03 0.3080637760 0.0110931654 837.9128 + 221 -154.1509104132 0.102E-03 0.3080825260 0.0110930287 858.2388 + 232 -154.1509014659 0.990E-04 0.3080320885 0.0110914898 859.6022 + 237 -154.1508943410 0.976E-04 0.3079509722 0.0110912929 862.7714 + 241 -154.1509118309 0.976E-04 0.3080802802 0.0110935986 866.2314 + 247 -154.1509213943 0.977E-04 0.3081102603 0.0110960131 867.3088 + 248 -154.1509240035 0.974E-04 0.3081237643 0.0110964979 874.3471 +========== ================= =========== =============== =============== ================= + n_d = 5212970 + Using pt2-matching weight in selection + # PT2 weight 1.424427 0.7020365 + # Total weight 1.424427 1.359558 + +.. >>>>> [ RES MEM : 6.597572 GB ] [ VIRT MEM : 14.448261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4191.213779 s ] [ CPU TIME: 286031.677380 s ] <<<<< .. + +* Number of generators 3592154 + +.. >>>>> [ RES MEM : 6.597572 GB ] [ VIRT MEM : 14.448261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4191.221675 s ] [ CPU TIME: 286031.685205 s ] <<<<< .. + +* Number of selectors 3592154 +* Number of comb teeth 100 +* pt2_n_tasks_max 360 + Using pt2-matching weight in selection + # PT2 weight 1.212836 0.8245140 + # Total weight 1.212836 1.596747 +* Correlation ratio 0.8997235500450127 + +Summary at N_det = 3686127 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14902358 -154.09389194 +# Excit. (au) 0.00000000 0.05513164 +# Excit. (eV) 0.00000000 1.50020880 +# PT2 -0.05665744 0.00009261 -0.05702960 0.00009701 +# rPT2 -0.05603808 0.00009160 -0.05640374 0.00009594 +# +# E+PT2 -154.20568101 0.00009261 -154.15092154 0.00009701 +# E+rPT2 -154.20506165 0.00009160 -154.15029568 0.00009594 +# Excit. (au) 0.00000000 0.00013097 0.05475947 0.00013412 +# Excit. (eV) 0.00000000 0.00356400 1.49008179 0.00364958 +# ============ ============================= ============================= + + N_det = 3686127 + N_states = 2 + N_sop = 164603 + + * State 1 + < S^2 > = 1.944893497224355E-011 + E = -154.149023575346 + Variance = 0.305602368043937 + PT norm = 0.105130987477243 + PT2 = -5.665743920784205E-002 + rPT2 = -5.603807698743977E-002 + E+PT2 = -154.205681014554 +/- 9.261298100198509E-005 + E+rPT2 = -154.205061652334 +/- 9.160056352683163E-005 + + * State 2 + < S^2 > = 2.00000000424674 + E = -154.093891939944 + Variance = 0.308108983641330 + PT norm = 0.105337987003967 + PT2 = -5.702959983733251E-002 + rPT2 = -5.640373879043067E-002 + E+PT2 = -154.150921539781 +/- 9.700947661487480E-005 + E+rPT2 = -154.150295678734 +/- 9.594486362851748E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.513163540251753E-002 1.50020879842188 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.475947477302708E-002 1.49008178791854 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.476597359952962E-002 1.49025863006420 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.087808834153 + Vee = 148.894394607032 + Vecp = 0.000000000000000E+000 + T = 154.205818871734 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.859799145055 + Vee = 148.707911477818 + Vecp = 0.000000000000000E+000 + T = 154.219423947252 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0633 -154.21137973 + -0.0708 -154.21391106 + -0.0800 -154.21457038 + -0.0956 -154.21542540 + -0.1285 -154.21403719 + -0.1874 -154.21154486 + -0.2558 -154.21044591 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0610 -154.15460908 0.05677065 1.54480864 + -0.0663 -154.15808850 0.05582256 1.51900976 + -0.0743 -154.15785603 0.05671434 1.54327649 + -0.0905 -154.15960309 0.05582231 1.51900296 + -0.1276 -154.15864895 0.05538824 1.50719124 + -0.1841 -154.15747338 0.05407148 1.47136044 + -0.2544 -154.15668749 0.05375842 1.46284163 + =========== =================== =================== =================== + +* Number of unique beta determinants 665565 +* Number of unique alpha determinants 665565 + +.. >>>>> [ RES MEM : 7.148506 GB ] [ VIRT MEM : 16.193829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4502.415473 s ] [ CPU TIME: 307527.036241 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8860414 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.71701758354902 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0997995595 0.032823 0.341E-01 -154.0938852764 1.999999 0.958E-03 + 2 -154.1467637740 0.004701 0.314E-02 -154.0979778447 2.000000 0.827E-04 + 3 -154.1524556809 0.001025 0.666E-03 -154.0980735672 2.000000 0.126E-04 + 4 -154.1535661791 0.000236 0.135E-03 -154.0980908861 2.000000 0.737E-06 + 5 -154.1537905520 0.000056 0.190E-04 -154.0980928356 2.000000 0.138E-06 + 6 -154.1538392015 0.000012 0.487E-05 -154.0980931323 2.000000 0.201E-07 + 7 -154.1538534408 0.000003 0.133E-05 -154.0980931867 2.000000 0.308E-08 + 8 -154.1538568258 0.000001 0.340E-06 -154.0980931956 2.000000 0.564E-09 + 9 -154.1538576474 0.000000 0.681E-07 -154.0980931971 2.000000 0.117E-09 + 10 -154.1538578310 0.000000 0.135E-07 -154.0980931974 2.000000 0.231E-10 + 11 -154.1538578627 0.000000 0.258E-08 -154.0980931975 2.000000 0.475E-11 + 12 -154.1538578683 0.000000 0.474E-09 -154.0980931975 2.000000 0.105E-11 + 13 -154.1538578693 0.000000 0.756E-10 -154.0980931975 2.000000 0.211E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.824505 GB ] [ VIRT MEM : 26.375145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8529.493537 s ] [ CPU TIME: 582755.757221 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.988384 GB ] [ VIRT MEM : 16.023563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8530.565064 s ] [ CPU TIME: 582762.947199 s ] <<<<< .. + +* Energy of state 1 -154.1538578692996 +* S^2 of state 1 0.5559858248488317E-09 +* Energy of state 2 -154.0980931974728 +* S^2 of state 2 2.000000031205809 +* Saved determinants 8860414 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.212836 0.8245140 + # Total weight 1.212836 1.591764 + +.. >>>>> [ RES MEM : 7.049500 GB ] [ VIRT MEM : 16.089542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8659.395987 s ] [ CPU TIME: 584064.277512 s ] <<<<< .. + +* Number of generators 8584345 + +.. >>>>> [ RES MEM : 7.049500 GB ] [ VIRT MEM : 16.089542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8659.414842 s ] [ CPU TIME: 584065.632151 s ] <<<<< .. + +* Number of selectors 8584345 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1538578692996 +* PT2 Energy denominator -154.0980931974728 + +.. >>>>> [ RES MEM : 9.891315 GB ] [ VIRT MEM : 18.483643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8667.070770 s ] [ CPU TIME: 584355.982203 s ] <<<<< .. + +* Number of generators 3582587 + +.. >>>>> [ RES MEM : 9.891315 GB ] [ VIRT MEM : 18.483643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8667.078430 s ] [ CPU TIME: 584355.989789 s ] <<<<< .. + +* Number of selectors 3582587 +* Number of comb teeth 100 +* pt2_n_tasks_max 359 +* Number of tasks 3782260 +* Number of fragmented tasks 5106 +* Number of threads for PT2 72 +* Memory (Gb) 11.22497688043862 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2063661841 0.879E-03 0.2882893909 0.0100477291 412.1510 + 4 -154.2057711744 0.776E-03 0.2848780699 0.0099386525 511.1868 + 5 -154.2060052365 0.587E-03 0.2860367751 0.0099886411 516.5650 + 6 -154.2059977555 0.497E-03 0.2861946022 0.0099754692 585.3773 + 7 -154.2064108668 0.539E-03 0.2880088750 0.0100699469 632.3030 + 8 -154.2059358567 0.677E-03 0.2857485254 0.0099733525 672.8672 + 9 -154.2059804841 0.602E-03 0.2856375158 0.0099910503 746.0739 + 12 -154.2066227810 0.797E-03 0.2891205952 0.0101103699 773.3747 + 13 -154.2067513937 0.743E-03 0.2899566399 0.0101301167 783.4341 + 14 -154.2067775352 0.719E-03 0.2900298552 0.0101372151 806.8019 + 15 -154.2069061310 0.681E-03 0.2909298914 0.0101548464 808.8700 + 18 -154.2068113731 0.591E-03 0.2898596447 0.0101565796 874.9722 + 19 -154.2066430892 0.584E-03 0.2890941609 0.0101203511 909.5270 + 25 -154.2065654929 0.551E-03 0.2887002011 0.0101060290 936.0190 + 26 -154.2064999131 0.534E-03 0.2882378671 0.0100974795 942.6650 + 27 -154.2064405637 0.516E-03 0.2879009163 0.0100856891 989.6335 + 28 -154.2065185788 0.503E-03 0.2883803640 0.0100983589 1019.4100 + 30 -154.2065692837 0.471E-03 0.2885409625 0.0101144812 1061.1938 + 32 -154.2065518715 0.460E-03 0.2882145404 0.0101183934 1068.8233 + 34 -154.2065243442 0.441E-03 0.2880062807 0.0101150414 1107.7495 + 41 -154.2063340872 0.394E-03 0.2868307691 0.0100830143 1149.1092 + 42 -154.2063522977 0.382E-03 0.2870427766 0.0100828651 1167.7965 + 43 -154.2063221139 0.374E-03 0.2867861432 0.0100811959 1180.6345 + 45 -154.2063467017 0.365E-03 0.2869424153 0.0100849664 1204.6331 + 55 -154.2062105413 0.329E-03 0.2864777812 0.0100499409 1212.1851 + 58 -154.2061555878 0.315E-03 0.2862670478 0.0100368048 1247.5240 + 67 -154.2061350694 0.282E-03 0.2862081305 0.0100327382 1261.4006 + 69 -154.2060427451 0.281E-03 0.2856955152 0.0100151977 1283.9155 + 75 -154.2060589065 0.272E-03 0.2858315974 0.0100171360 1306.3583 + 80 -154.2060227624 0.267E-03 0.2857574818 0.0100058248 1320.7270 + 84 -154.2060169631 0.256E-03 0.2856313561 0.0100076481 1341.3051 + 89 -154.2060540312 0.245E-03 0.2857529733 0.0100170575 1346.1784 + 92 -154.2060013733 0.238E-03 0.2854677816 0.0100072126 1358.9320 + 95 -154.2060082797 0.231E-03 0.2854848479 0.0100090315 1360.8370 + 97 -154.2060545314 0.229E-03 0.2857035216 0.0100193833 1367.0170 + 100 -154.2060298422 0.224E-03 0.2855659162 0.0100149284 1368.5061 + 103 -154.2059583584 0.224E-03 0.2852087964 0.0100001327 1376.4067 + 104 -154.2059870103 0.224E-03 0.2853602023 0.0100059308 1386.9139 + 105 -154.2059588744 0.224E-03 0.2851866650 0.0100011975 1412.2480 + 110 -154.2060354722 0.222E-03 0.2855868952 0.0100163736 1422.0027 + 114 -154.2060251789 0.220E-03 0.2855719877 0.0100131832 1430.3759 + 117 -154.2060236408 0.216E-03 0.2855267013 0.0100142114 1436.0321 + 118 -154.2060333011 0.214E-03 0.2856127306 0.0100149582 1442.7900 + 122 -154.2060447349 0.211E-03 0.2856872622 0.0100168734 1449.4421 + 124 -154.2060455140 0.210E-03 0.2856804503 0.0100174330 1470.1312 + 128 -154.2060683993 0.204E-03 0.2858926330 0.0100188726 1489.2817 + 129 -154.2060760778 0.202E-03 0.2859447391 0.0100200234 1490.4044 + 136 -154.2061108922 0.195E-03 0.2861108182 0.0100273119 1498.9665 + 141 -154.2061025582 0.189E-03 0.2860528794 0.0100261488 1519.5653 + 142 -154.2061015844 0.189E-03 0.2860420669 0.0100263435 1524.7850 + 147 -154.2060377654 0.186E-03 0.2856987001 0.0100143190 1540.5699 + 148 -154.2060664292 0.187E-03 0.2858538343 0.0100198345 1547.0347 + 151 -154.2061073971 0.185E-03 0.2861431320 0.0100253799 1562.8781 + 158 -154.2060800399 0.178E-03 0.2860550127 0.0100175712 1568.3169 + 160 -154.2060587647 0.177E-03 0.2859430369 0.0100135927 1600.0475 + 169 -154.2060846063 0.170E-03 0.2861308709 0.0100170179 1604.0151 + 171 -154.2060600489 0.169E-03 0.2860000643 0.0100121428 1640.7420 + 188 -154.2061328788 0.166E-03 0.2865019506 0.0100225873 1643.2844 + 189 -154.2061216065 0.166E-03 0.2864501277 0.0100201752 1651.8880 + 193 -154.2061108858 0.151E-03 0.2863701299 0.0100185368 1658.7001 + 194 -154.2060904809 0.152E-03 0.2862488374 0.0100148833 1662.4938 + 195 -154.2060862738 0.151E-03 0.2862424337 0.0100135158 1664.3760 + 197 -154.2061037189 0.151E-03 0.2863527434 0.0100164908 1666.3309 + 198 -154.2061145585 0.150E-03 0.2863921536 0.0100192831 1679.9218 + 207 -154.2060769409 0.141E-03 0.2862007486 0.0100118037 1687.3850 + 215 -154.2060668331 0.139E-03 0.2861556983 0.0100093486 1698.8522 + 216 -154.2060762160 0.139E-03 0.2862078042 0.0100111009 1707.6599 + 224 -154.2060679641 0.135E-03 0.2861784811 0.0100091787 1721.5511 + 227 -154.2060690438 0.132E-03 0.2861711001 0.0100096369 1723.4984 + 230 -154.2060615225 0.130E-03 0.2861407896 0.0100077777 1728.6916 + 231 -154.2060531682 0.130E-03 0.2860950826 0.0100061521 1734.3212 + 232 -154.2060531770 0.130E-03 0.2861051114 0.0100058211 1743.1935 + 235 -154.2060536566 0.127E-03 0.2861010708 0.0100061480 1745.0375 + 245 -154.2060231870 0.123E-03 0.2859281194 0.0100007959 1759.3180 + 248 -154.2060228556 0.122E-03 0.2859434557 0.0100003200 1766.9461 + 251 -154.2060188789 0.121E-03 0.2859259494 0.0099993801 1771.1482 + 257 -154.2060185292 0.120E-03 0.2858910887 0.0100002066 1773.4994 + 259 -154.2060128609 0.120E-03 0.2858398926 0.0099997196 1785.1264 + 265 -154.2059804420 0.116E-03 0.2857386860 0.0099910693 1794.7831 + 266 -154.2059827169 0.115E-03 0.2857546394 0.0099913968 1799.1450 + 267 -154.2060034174 0.117E-03 0.2858696568 0.0099952099 1816.9121 + 276 -154.2060286802 0.113E-03 0.2859834011 0.0100006167 1817.9226 + 284 -154.2060168024 0.110E-03 0.2859272513 0.0099980457 1825.8240 + 290 -154.2060315062 0.108E-03 0.2859919731 0.0100012176 1844.0703 + 292 -154.2060288907 0.108E-03 0.2859648068 0.0100011636 1845.4612 + 302 -154.2060349585 0.106E-03 0.2860137077 0.0100020063 1853.1576 + 307 -154.2060252859 0.105E-03 0.2859557207 0.0100002529 1856.8446 + 308 -154.2060250265 0.104E-03 0.2859619328 0.0099999664 1864.3749 + 322 -154.2060274945 0.996E-04 0.2859756145 0.0100002735 1880.4692 + 323 -154.2060239702 0.994E-04 0.2859610682 0.0099994735 1895.4237 + 343 -154.2060160481 0.962E-04 0.2859607476 0.0099968175 1900.1176 + 346 -154.2060093955 0.958E-04 0.2859263066 0.0099954943 1906.8991 + 356 -154.2060114697 0.934E-04 0.2859643142 0.0099952591 1917.1323 + 361 -154.2060064185 0.930E-04 0.2859395455 0.0099942572 1926.5451 + 362 -154.2060152826 0.932E-04 0.2859839639 0.0099960859 1931.1831 + 384 -154.2060461732 0.912E-04 0.2861698445 0.0100015046 1935.5556 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.026070 GB ] [ VIRT MEM : 18.860924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10621.750603 s ] [ CPU TIME: 721801.173544 s ] <<<<< .. + +* Number of generators 5013846 + +.. >>>>> [ RES MEM : 10.026070 GB ] [ VIRT MEM : 18.860924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10621.761555 s ] [ CPU TIME: 721801.184413 s ] <<<<< .. + +* Number of selectors 5013846 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5350725 +* Number of fragmented tasks 8313 +* Number of threads for PT2 72 +* Memory (Gb) 11.29669079340994 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1515295533 0.108E-02 0.2929763839 0.0102432536 406.6394 + 4 -154.1519568058 0.937E-03 0.2958140780 0.0103021621 477.0597 + 5 -154.1515949520 0.801E-03 0.2934794047 0.0102489421 509.3689 + 6 -154.1522644815 0.956E-03 0.2973061916 0.0103644565 622.3280 + 7 -154.1522846290 0.801E-03 0.2977599966 0.0103533897 681.8769 + 8 -154.1518064931 0.767E-03 0.2945822839 0.0102855079 695.1589 + 9 -154.1517030684 0.691E-03 0.2940591008 0.0102649137 737.2355 + 10 -154.1514910525 0.672E-03 0.2930729270 0.0102201497 752.0060 + 11 -154.1513102596 0.634E-03 0.2917693706 0.0101941286 759.4639 + 12 -154.1512140519 0.585E-03 0.2913773042 0.0101749954 794.1338 + 13 -154.1511710120 0.539E-03 0.2913552486 0.0101604798 810.4864 + 14 -154.1510639668 0.515E-03 0.2904077206 0.0101550303 835.8023 + 15 -154.1509685510 0.488E-03 0.2897787458 0.0101391767 876.1678 + 17 -154.1512723718 0.507E-03 0.2914342889 0.0101978382 896.2303 + 19 -154.1511043387 0.465E-03 0.2903469410 0.0101717565 958.9419 + 20 -154.1509929688 0.455E-03 0.2897125350 0.0101516086 1035.6817 + 21 -154.1509199679 0.438E-03 0.2894002038 0.0101342810 1039.8797 + 22 -154.1509284503 0.413E-03 0.2894166665 0.0101347376 1048.8352 + 25 -154.1508485116 0.384E-03 0.2891129553 0.0101153176 1064.2128 + 27 -154.1509354628 0.368E-03 0.2896377039 0.0101292532 1100.5340 + 28 -154.1509674170 0.356E-03 0.2898604554 0.0101340403 1160.7906 + 29 -154.1510245735 0.348E-03 0.2903419443 0.0101384849 1186.0657 + 30 -154.1510256896 0.338E-03 0.2903579438 0.0101388308 1217.2671 + 32 -154.1510699575 0.319E-03 0.2907419812 0.0101417778 1284.6846 + 35 -154.1510697736 0.291E-03 0.2906611437 0.0101458215 1315.9170 + 37 -154.1509358364 0.287E-03 0.2898391574 0.0101228997 1322.8831 + 38 -154.1509648135 0.281E-03 0.2898427158 0.0101331274 1326.7038 + 40 -154.1509780357 0.270E-03 0.2900062416 0.0101326393 1377.4146 + 42 -154.1510122124 0.260E-03 0.2901446937 0.0101409352 1400.7742 + 43 -154.1510077197 0.254E-03 0.2901649310 0.0101386023 1444.7634 + 45 -154.1509270329 0.247E-03 0.2895794626 0.0101279124 1467.6980 + 47 -154.1509780160 0.242E-03 0.2897945333 0.0101397517 1490.2458 + 50 -154.1510160562 0.232E-03 0.2901633635 0.0101418885 1535.8598 + 52 -154.1509368952 0.235E-03 0.2897607192 0.0101257995 1562.2309 + 54 -154.1510044485 0.238E-03 0.2900153289 0.0101414381 1579.1337 + 60 -154.1510368316 0.219E-03 0.2902532991 0.0101463918 1583.0719 + 62 -154.1510657542 0.213E-03 0.2903952852 0.0101519775 1596.0357 + 63 -154.1510982754 0.209E-03 0.2905258505 0.0101597726 1601.1983 + 67 -154.1511191030 0.199E-03 0.2906200181 0.0101639283 1612.4812 + 69 -154.1512039116 0.204E-03 0.2910244030 0.0101813908 1640.4982 + 71 -154.1511908859 0.204E-03 0.2909002581 0.0101810462 1657.6016 + 73 -154.1511608169 0.201E-03 0.2907323136 0.0101751994 1682.7102 + 74 -154.1511606060 0.198E-03 0.2907337183 0.0101750721 1696.7123 + 77 -154.1511589943 0.194E-03 0.2907910880 0.0101719980 1723.0248 + 78 -154.1511544865 0.192E-03 0.2907762817 0.0101708809 1769.3940 + 97 -154.1512198125 0.171E-03 0.2909053979 0.0101906942 1781.8286 + 103 -154.1512529086 0.166E-03 0.2911309616 0.0101955275 1793.1068 + 104 -154.1512605340 0.160E-03 0.2911884041 0.0101967060 1797.7388 + 105 -154.1512512856 0.159E-03 0.2911437974 0.0101948126 1814.3496 + 107 -154.1512248911 0.158E-03 0.2909476046 0.0101914470 1827.7029 + 109 -154.1512187400 0.154E-03 0.2909112031 0.0101903106 1833.5059 + 111 -154.1512034891 0.151E-03 0.2908263627 0.0101874901 1838.3415 + 114 -154.1512345760 0.151E-03 0.2909551646 0.0101945768 1848.7198 + 115 -154.1512349025 0.150E-03 0.2909448881 0.0101950514 1850.1365 + 118 -154.1512491294 0.146E-03 0.2910683277 0.0101960779 1867.4069 + 123 -154.1512708219 0.143E-03 0.2912839323 0.0101969526 1882.4172 + 124 -154.1512503962 0.143E-03 0.2911652635 0.0101932366 1895.2397 + 125 -154.1512463202 0.142E-03 0.2911469217 0.0101923988 1907.1434 + 127 -154.1512733760 0.141E-03 0.2913023279 0.0101974467 1923.2693 + 131 -154.1513326903 0.141E-03 0.2915790093 0.0102098257 1928.0264 + 134 -154.1513055580 0.139E-03 0.2913564991 0.0102068874 1956.7797 + 137 -154.1512911345 0.137E-03 0.2912700828 0.0102043028 1958.9561 + 141 -154.1513090229 0.134E-03 0.2913375038 0.0102086946 1971.3977 + 143 -154.1513077243 0.132E-03 0.2913555963 0.0102077577 1977.6491 + 144 -154.1512948258 0.132E-03 0.2913050114 0.0102048314 1982.2349 + 147 -154.1512919515 0.130E-03 0.2912678517 0.0102048707 1989.5408 + 150 -154.1512447232 0.131E-03 0.2909673467 0.0101973619 2006.0938 + 152 -154.1512320394 0.129E-03 0.2909437859 0.0101937082 2018.8269 + 154 -154.1512161994 0.130E-03 0.2908323334 0.0101915411 2041.1002 + 155 -154.1512116287 0.129E-03 0.2907933688 0.0101911121 2046.7628 + 156 -154.1512163837 0.129E-03 0.2908225396 0.0101920075 2048.0678 + 157 -154.1512175277 0.128E-03 0.2908172645 0.0101927372 2060.1888 + 159 -154.1512219178 0.125E-03 0.2908923088 0.0101917901 2063.0963 + 163 -154.1512445885 0.123E-03 0.2910088833 0.0101960521 2067.4408 + 165 -154.1512590759 0.123E-03 0.2910914178 0.0101987680 2071.9079 + 167 -154.1512738743 0.122E-03 0.2911513857 0.0102022336 2077.5668 + 169 -154.1512549207 0.122E-03 0.2910415922 0.0101989324 2099.0462 + 170 -154.1512512873 0.121E-03 0.2910099758 0.0101985350 2101.3407 + 171 -154.1512371748 0.120E-03 0.2908988626 0.0101968645 2102.7530 + 172 -154.1512328732 0.120E-03 0.2908629843 0.0101963521 2106.4168 + 174 -154.1512248378 0.119E-03 0.2908355332 0.0101942783 2116.7787 + 176 -154.1512193627 0.117E-03 0.2908376252 0.0101923317 2124.7570 + 177 -154.1512277158 0.116E-03 0.2908827354 0.0101939183 2164.2041 + 190 -154.1511960137 0.111E-03 0.2906004249 0.0101912227 2176.0072 + 191 -154.1511894890 0.111E-03 0.2905632849 0.0101899704 2187.3289 + 192 -154.1511899473 0.110E-03 0.2905729020 0.0101897792 2191.5508 + 198 -154.1511924429 0.106E-03 0.2905923047 0.0101902549 2205.3368 + 207 -154.1512058084 0.993E-04 0.2906379751 0.0101934023 2210.7787 + 208 -154.1511971153 0.993E-04 0.2905817465 0.0101919818 2230.1768 + 215 -154.1512056136 0.977E-04 0.2906136447 0.0101942265 2234.5261 + 217 -154.1511900518 0.974E-04 0.2905358644 0.0101911817 2236.3565 + 218 -154.1511814456 0.956E-04 0.2904686368 0.0101901560 2256.6025 + 226 -154.1512059747 0.948E-04 0.2906070706 0.0101945372 2264.2962 +========== ================= =========== =============== =============== ================= + n_d = 12530517 + Using pt2-matching weight in selection + # PT2 weight 1.212836 0.8245140 + # Total weight 1.212836 1.591764 + +.. >>>>> [ RES MEM : 9.258556 GB ] [ VIRT MEM : 17.385529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12913.564262 s ] [ CPU TIME: 883241.381275 s ] <<<<< .. + +* Number of generators 8584345 + +.. >>>>> [ RES MEM : 9.258556 GB ] [ VIRT MEM : 17.385529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12913.583315 s ] [ CPU TIME: 883241.400226 s ] <<<<< .. + +* Number of selectors 8584345 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.026684 0.9740098 + # Total weight 1.026684 1.880372 +* Correlation ratio 0.9075945967686753 + +Summary at N_det = 8860414 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15385787 -154.09809320 +# Excit. (au) 0.00000000 0.05576467 +# Excit. (eV) 0.00000000 1.51743460 +# PT2 -0.05220088 0.00009088 -0.05310674 0.00009410 +# rPT2 -0.05168381 0.00008998 -0.05257086 0.00009315 +# +# E+PT2 -154.20605875 0.00009088 -154.15119994 0.00009410 +# E+rPT2 -154.20554168 0.00008998 -154.15066406 0.00009315 +# Excit. (au) 0.00000000 0.00012852 0.05485881 0.00013082 +# Excit. (eV) 0.00000000 0.00349726 1.49278473 0.00355985 +# ============ ============================= ============================= + + N_det = 8860414 + N_states = 2 + N_sop = 282872 + + * State 1 + < S^2 > = 5.559858248488317E-010 + E = -154.153857869300 + Variance = 0.286211675737318 + PT norm = 0.100022209538170 + PT2 = -5.220087863720171E-002 + rPT2 = -5.168381092771648E-002 + E+PT2 = -154.206058747937 +/- 9.087870008303544E-005 + E+rPT2 = -154.205541680227 +/- 8.997851521029574E-005 + + * State 2 + < S^2 > = 2.00000003120581 + E = -154.098093197473 + Variance = 0.290572768945077 + PT norm = 0.100962781500001 + PT2 = -5.310674456569647E-002 + rPT2 = -5.257086434069530E-002 + E+PT2 = -154.151199942039 +/- 9.410370673882915E-005 + E+rPT2 = -154.150664061814 +/- 9.315414155736213E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.576467182675060E-002 1.51743460365008 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.485880589825584E-002 1.49278472656597 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.487761841376937E-002 1.49329664138743 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.093129424409 + Vee = 148.883578692260 + Vecp = 0.000000000000000E+000 + T = 154.217121082809 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.861144933134 + Vee = 148.696410123985 + Vecp = 0.000000000000000E+000 + T = 154.228069831635 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0560 -154.21123947 + -0.0633 -154.21132793 + -0.0708 -154.21307024 + -0.0800 -154.21384602 + -0.0956 -154.21478677 + -0.1285 -154.21390066 + -0.1874 -154.21176671 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0564 -154.15571672 0.05552274 1.51085135 + -0.0610 -154.15512393 0.05620400 1.52938941 + -0.0663 -154.15710970 0.05596054 1.52276457 + -0.0743 -154.15735954 0.05648647 1.53707584 + -0.0905 -154.15901776 0.05576901 1.51755258 + -0.1276 -154.15848103 0.05541963 1.50804545 + -0.1841 -154.15748716 0.05427955 1.47702234 + =========== =================== =================== =================== + +* Number of unique beta determinants 1268823 +* Number of unique alpha determinants 1268823 + +.. >>>>> [ RES MEM : 13.713936 GB ] [ VIRT MEM : 24.334389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14591.867735 s ] [ CPU TIME: 1000132.903089 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 21391139 +* Number of threads for diagonalization 72 +* Memory(Gb) 32.11742477118969 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1538578694 0.000000 0.114E-02 -154.0980931983 2.000000 0.116E-02 + 2 -154.1588124326 0.000000 0.125E-03 -154.1033079551 2.000000 0.127E-03 + 3 -154.1589367439 0.000000 0.167E-04 -154.1034375889 2.000000 0.164E-04 + 4 -154.1589590886 0.000000 0.951E-06 -154.1034609127 2.000000 0.108E-05 + 5 -154.1589615392 0.000000 0.205E-06 -154.1034640787 2.000000 0.442E-06 + 6 -154.1589619514 0.000000 0.322E-07 -154.1034649271 2.000000 0.912E-07 + 7 -154.1589620353 0.000000 0.818E-08 -154.1034651810 2.000000 0.220E-07 + 8 -154.1589620522 0.000000 0.216E-08 -154.1034652426 2.000000 0.515E-08 + 9 -154.1589620564 0.000000 0.559E-09 -154.1034652557 2.000000 0.104E-08 + 10 -154.1589620577 0.000000 0.131E-09 -154.1034652582 2.000000 0.210E-09 + 11 -154.1589620581 0.000000 0.277E-10 -154.1034652587 2.000000 0.417E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.388996 GB ] [ VIRT MEM : 50.021904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32995.251120 s ] [ CPU TIME: 2273979.307646 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.554626 GB ] [ VIRT MEM : 24.162510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32997.428937 s ] [ CPU TIME: 2273987.284423 s ] <<<<< .. + +* Energy of state 1 -154.1589620580576 +* S^2 of state 1 0.1089317925209202E-09 +* Energy of state 2 -154.1034652587255 +* S^2 of state 2 1.999999989223340 +* Saved determinants 21391139 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.026684 0.9740098 + # Total weight 1.026684 1.878911 + +.. >>>>> [ RES MEM : 13.162346 GB ] [ VIRT MEM : 21.486919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33313.622124 s ] [ CPU TIME: 2277100.690566 s ] <<<<< .. + +* Number of generators 20727576 + +.. >>>>> [ RES MEM : 13.162346 GB ] [ VIRT MEM : 21.486919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33313.667246 s ] [ CPU TIME: 2277103.931961 s ] <<<<< .. + +* Number of selectors 20727576 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1589620580576 +* PT2 Energy denominator -154.1034652587255 + +.. >>>>> [ RES MEM : 20.340279 GB ] [ VIRT MEM : 28.928337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33332.774857 s ] [ CPU TIME: 2277783.290594 s ] <<<<< .. + +* Number of generators 7430420 + +.. >>>>> [ RES MEM : 20.340279 GB ] [ VIRT MEM : 28.928337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33332.790478 s ] [ CPU TIME: 2277783.306122 s ] <<<<< .. + +* Number of selectors 7430420 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7644362 +* Number of fragmented tasks 5194 +* Number of threads for PT2 72 +* Memory (Gb) 14.05680597350001 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2048822450 0.119E-02 0.2561050917 0.0086440874 726.2666 + 4 -154.2050485965 0.837E-03 0.2571129896 0.0086709807 903.7150 + 5 -154.2052555593 0.683E-03 0.2583672789 0.0087113037 996.9639 + 6 -154.2043936256 0.107E-02 0.2530277022 0.0085697846 1119.1639 + 7 -154.2049065718 0.975E-03 0.2557859912 0.0086681048 1215.4944 + 8 -154.2050828964 0.845E-03 0.2565083482 0.0087075981 1333.0912 + 9 -154.2058761390 0.111E-02 0.2611556681 0.0088464384 1419.2630 + 10 -154.2058649451 0.987E-03 0.2610222654 0.0088445364 1434.4451 + 11 -154.2059872456 0.906E-03 0.2618507151 0.0088652508 1451.9210 + 12 -154.2058810719 0.834E-03 0.2610397037 0.0088536664 1536.9812 + 13 -154.2060559257 0.787E-03 0.2621569909 0.0088812860 1550.7275 + 14 -154.2062996786 0.758E-03 0.2637431158 0.0089210383 1574.7108 + 15 -154.2064122134 0.715E-03 0.2644575439 0.0089391835 1584.6347 + 17 -154.2065102810 0.629E-03 0.2652852514 0.0089495346 1589.4922 + 18 -154.2065231351 0.592E-03 0.2654950372 0.0089484963 1687.0398 + 19 -154.2067478677 0.604E-03 0.2664895023 0.0089986383 1706.5401 + 20 -154.2067887037 0.575E-03 0.2665911166 0.0090116653 1808.3152 + 22 -154.2065558726 0.554E-03 0.2654166837 0.0089643571 1821.4198 + 23 -154.2066390317 0.535E-03 0.2658514320 0.0089815671 1835.1110 + 24 -154.2064790472 0.555E-03 0.2650290524 0.0089497229 1867.4707 + 26 -154.2064579312 0.512E-03 0.2652101401 0.0089364013 1943.7437 + 27 -154.2065406273 0.491E-03 0.2656332757 0.0089526418 1995.4589 + 28 -154.2065286643 0.473E-03 0.2656220609 0.0089483503 1997.5471 + 29 -154.2065269956 0.448E-03 0.2655166148 0.0089520901 2060.1468 + 30 -154.2064251636 0.449E-03 0.2649481607 0.0089343684 2108.7886 + 32 -154.2066601265 0.456E-03 0.2661435739 0.0089813168 2143.3555 + 33 -154.2066256058 0.443E-03 0.2660293724 0.0089719616 2160.0498 + 34 -154.2065826688 0.431E-03 0.2658159364 0.0089629849 2199.8902 + 36 -154.2065249741 0.408E-03 0.2655743416 0.0089494584 2246.2118 + 37 -154.2064258935 0.409E-03 0.2650128468 0.0089309562 2258.4525 + 39 -154.2063977960 0.391E-03 0.2647334330 0.0089297963 2297.9044 + 40 -154.2063311825 0.385E-03 0.2643106287 0.0089194887 2328.1540 + 41 -154.2062853934 0.379E-03 0.2640201002 0.0089114462 2367.2526 + 47 -154.2063641930 0.335E-03 0.2645245830 0.0089238494 2384.8582 + 49 -154.2063621225 0.320E-03 0.2645543304 0.0089222298 2409.0130 + 50 -154.2063527289 0.313E-03 0.2644945487 0.0089206237 2453.0867 + 55 -154.2063907738 0.296E-03 0.2645043571 0.0089344443 2464.0683 + 58 -154.2062378776 0.295E-03 0.2637578225 0.0089030708 2498.4418 + 60 -154.2062304797 0.285E-03 0.2637420332 0.0089002608 2504.6247 + 61 -154.2062077507 0.282E-03 0.2635468907 0.0088983260 2515.5530 + 62 -154.2062346327 0.278E-03 0.2637427630 0.0089015350 2521.9600 + 63 -154.2062872125 0.279E-03 0.2639736756 0.0089134403 2557.0768 + 69 -154.2063312848 0.262E-03 0.2641949634 0.0089234384 2575.5570 + 71 -154.2063329112 0.258E-03 0.2642330694 0.0089235908 2592.3843 + 74 -154.2062977694 0.251E-03 0.2639151129 0.0089203962 2614.1011 + 77 -154.2062694730 0.242E-03 0.2637621462 0.0089146124 2647.7005 + 80 -154.2062197602 0.245E-03 0.2634387109 0.0089065016 2680.0212 + 84 -154.2062371368 0.230E-03 0.2634945601 0.0089109642 2705.1869 + 87 -154.2062732931 0.225E-03 0.2637338887 0.0089159215 2723.8837 + 89 -154.2062576947 0.220E-03 0.2636522934 0.0089134613 2741.3717 + 91 -154.2062935378 0.215E-03 0.2638725018 0.0089197752 2754.7083 + 92 -154.2063266533 0.215E-03 0.2640222916 0.0089265025 2791.4598 + 96 -154.2063476955 0.215E-03 0.2641965305 0.0089286403 2803.8550 + 100 -154.2063759491 0.205E-03 0.2642451319 0.0089379801 2820.5862 + 103 -154.2063496045 0.200E-03 0.2640738212 0.0089335361 2845.9075 + 104 -154.2063593716 0.198E-03 0.2641350553 0.0089349968 2856.4436 + 105 -154.2063510924 0.201E-03 0.2641184167 0.0089324095 2875.8180 + 110 -154.2064562035 0.206E-03 0.2646908849 0.0089520846 2889.2390 + 111 -154.2064764032 0.205E-03 0.2648123058 0.0089555313 2890.6409 + 113 -154.2064461410 0.202E-03 0.2645956133 0.0089513494 2909.4773 + 119 -154.2064809369 0.194E-03 0.2646709277 0.0089613677 2926.1126 + 120 -154.2064607619 0.193E-03 0.2645329159 0.0089584402 2964.0476 + 123 -154.2064735424 0.189E-03 0.2645608683 0.0089621539 2975.4835 + 124 -154.2064891029 0.188E-03 0.2646166851 0.0089659382 2981.9999 + 125 -154.2064853669 0.187E-03 0.2645569341 0.0089665658 2994.5226 + 126 -154.2064836526 0.185E-03 0.2645817070 0.0089651056 2996.1262 + 127 -154.2064665660 0.185E-03 0.2644692254 0.0089623091 3002.0801 + 128 -154.2064641343 0.183E-03 0.2644561082 0.0089619310 3034.3067 + 131 -154.2064985536 0.182E-03 0.2646411909 0.0089685805 3037.0525 + 134 -154.2065185374 0.180E-03 0.2647194474 0.0089730186 3058.5450 + 136 -154.2065648985 0.181E-03 0.2649697694 0.0089820569 3072.4903 + 137 -154.2065976584 0.183E-03 0.2651241689 0.0089890013 3077.5909 + 138 -154.2066024182 0.181E-03 0.2651163101 0.0089909097 3085.8697 + 142 -154.2066311835 0.185E-03 0.2653042837 0.0089956528 3100.8979 + 143 -154.2066345611 0.184E-03 0.2653269727 0.0089962082 3125.5493 + 145 -154.2066505205 0.182E-03 0.2653833171 0.0090002174 3133.0036 + 147 -154.2066206296 0.181E-03 0.2652058075 0.0089950072 3142.7010 + 149 -154.2066295733 0.179E-03 0.2652607882 0.0089965321 3151.3850 + 151 -154.2066186247 0.177E-03 0.2651726314 0.0089952702 3184.0490 + 156 -154.2066220765 0.173E-03 0.2651933078 0.0089958806 3231.7746 + 159 -154.2066242822 0.171E-03 0.2652022143 0.0089963593 3233.4866 + 160 -154.2066248622 0.170E-03 0.2652054433 0.0089963641 3237.6717 + 165 -154.2065525568 0.158E-03 0.2648926306 0.0089798658 3240.8968 + 167 -154.2065489418 0.157E-03 0.2648728006 0.0089792530 3244.1470 + 168 -154.2065654515 0.157E-03 0.2649830636 0.0089818287 3265.4976 + 169 -154.2065754519 0.157E-03 0.2650203777 0.0089841891 3274.6086 + 170 -154.2065784089 0.156E-03 0.2650454473 0.0089843887 3307.3437 + 171 -154.2065717564 0.155E-03 0.2650130509 0.0089829607 3326.1397 + 172 -154.2065710816 0.154E-03 0.2650146353 0.0089823313 3331.9506 + 176 -154.2065794516 0.153E-03 0.2650286000 0.0089846854 3362.2966 + 181 -154.2065863753 0.151E-03 0.2650993091 0.0089850936 3375.7422 + 188 -154.2066174987 0.146E-03 0.2653314079 0.0089897641 3402.9457 + 191 -154.2066536466 0.146E-03 0.2655466407 0.0089959457 3413.8698 + 195 -154.2066578110 0.143E-03 0.2655822775 0.0089963174 3421.3420 + 197 -154.2066537671 0.142E-03 0.2655310965 0.0089965048 3446.1263 + 201 -154.2066265312 0.140E-03 0.2653690389 0.0089916679 3449.0180 + 203 -154.2066489820 0.140E-03 0.2654763763 0.0089963604 3458.4752 + 210 -154.2066717442 0.138E-03 0.2656013762 0.0090006757 3467.2967 + 214 -154.2066835315 0.136E-03 0.2656709476 0.0090026045 3484.5723 + 217 -154.2067022736 0.136E-03 0.2657883281 0.0090056889 3488.9424 + 218 -154.2066966016 0.136E-03 0.2657533002 0.0090047642 3498.6172 + 220 -154.2067144016 0.139E-03 0.2658795520 0.0090073711 3513.9526 + 221 -154.2067099576 0.138E-03 0.2658442107 0.0090068416 3521.9471 + 224 -154.2067390981 0.137E-03 0.2660300492 0.0090116991 3528.9014 + 228 -154.2067509003 0.136E-03 0.2660833274 0.0090141260 3534.0767 + 229 -154.2067352070 0.136E-03 0.2659840346 0.0090115472 3550.7949 + 230 -154.2067378253 0.135E-03 0.2659960868 0.0090121925 3557.5879 + 232 -154.2067397542 0.134E-03 0.2660163341 0.0090122741 3571.2858 + 235 -154.2067378926 0.133E-03 0.2659788057 0.0090127531 3595.6502 + 244 -154.2067459329 0.129E-03 0.2660321094 0.0090139985 3631.9996 + 257 -154.2067512608 0.124E-03 0.2660993521 0.0090138709 3633.3852 + 258 -154.2067013704 0.120E-03 0.2658747839 0.0090027552 3662.3580 + 267 -154.2067231601 0.118E-03 0.2660060092 0.0090065399 3689.7236 + 270 -154.2067225078 0.117E-03 0.2660205048 0.0090058415 3699.6951 + 272 -154.2067242662 0.116E-03 0.2660142145 0.0090065706 3703.7645 + 275 -154.2066995642 0.116E-03 0.2658750611 0.0090020438 3722.7071 + 281 -154.2066933260 0.115E-03 0.2658143398 0.0090016800 3730.5945 + 287 -154.2067041320 0.114E-03 0.2658783447 0.0090034998 3741.3941 + 293 -154.2067150877 0.111E-03 0.2659311406 0.0090057137 3753.2352 + 297 -154.2066789499 0.111E-03 0.2657322202 0.0089990679 3763.6851 + 298 -154.2067017206 0.113E-03 0.2658566436 0.0090032956 3790.1769 + 307 -154.2067035689 0.110E-03 0.2658641044 0.0090037374 3820.0077 + 310 -154.2066689552 0.110E-03 0.2656905950 0.0089966856 3821.4950 + 317 -154.2066661403 0.108E-03 0.2656985311 0.0089954385 3826.2856 + 320 -154.2066628788 0.108E-03 0.2656753530 0.0089950082 3837.3969 + 322 -154.2066492501 0.108E-03 0.2656050153 0.0089923245 3846.3545 + 325 -154.2066351533 0.107E-03 0.2655157129 0.0089899813 3856.0829 + 331 -154.2066452408 0.105E-03 0.2655781242 0.0089918074 3862.7710 + 339 -154.2066235984 0.104E-03 0.2654532796 0.0089879471 3873.6850 + 342 -154.2066348673 0.103E-03 0.2655159277 0.0089900153 3889.3508 + 347 -154.2066425326 0.102E-03 0.2655406667 0.0089919914 3899.4773 + 350 -154.2066439692 0.102E-03 0.2655456170 0.0089923651 3902.1242 + 352 -154.2066265797 0.102E-03 0.2654581461 0.0089889473 3922.8970 + 359 -154.2066143878 0.101E-03 0.2653806799 0.0089869972 3952.5603 + 371 -154.2066288164 0.990E-04 0.2654658497 0.0089894613 3969.6250 + 379 -154.2066358838 0.993E-04 0.2655012645 0.0089907643 3981.3570 + 386 -154.2066556712 0.987E-04 0.2656130229 0.0089944179 3991.4221 + 389 -154.2066509970 0.982E-04 0.2655870170 0.0089935441 3994.8251 + 394 -154.2066511011 0.977E-04 0.2655886671 0.0089935635 4003.4166 + 398 -154.2066452849 0.969E-04 0.2655460389 0.0089927716 4004.6420 + 402 -154.2066515723 0.956E-04 0.2655351026 0.0089951198 4025.5766 + 411 -154.2066284323 0.947E-04 0.2653907174 0.0089913417 4047.0278 + 412 -154.2066231774 0.946E-04 0.2653597381 0.0089903984 4069.5665 + 423 -154.2066330951 0.938E-04 0.2654009029 0.0089926375 4074.1797 + 440 -154.2066297934 0.912E-04 0.2653761938 0.0089922378 4086.9319 + 446 -154.2066426409 0.909E-04 0.2654463711 0.0089947485 4089.1823 + 454 -154.2066291373 0.902E-04 0.2653734584 0.0089921786 4095.3426 + 457 -154.2066399505 0.902E-04 0.2654420824 0.0089939583 4097.8862 + 463 -154.2066553832 0.883E-04 0.2654728774 0.0089984748 4110.4619 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.353653 GB ] [ VIRT MEM : 28.830318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37482.722961 s ] [ CPU TIME: 2553461.529623 s ] <<<<< .. + +* Number of generators 13352202 + +.. >>>>> [ RES MEM : 18.353653 GB ] [ VIRT MEM : 28.830318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37482.751854 s ] [ CPU TIME: 2553461.558397 s ] <<<<< .. + +* Number of selectors 13352202 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13690827 +* Number of fragmented tasks 8410 +* Number of threads for PT2 72 +* Memory (Gb) 14.34954691134393 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1511539181 0.104E-02 0.2647930982 0.0090277540 734.1231 + 4 -154.1510373113 0.671E-03 0.2641477834 0.0090044400 876.4215 + 5 -154.1509272894 0.531E-03 0.2640513714 0.0089741680 991.4975 + 6 -154.1509194924 0.428E-03 0.2642746054 0.0089648033 1128.5190 + 7 -154.1512696669 0.512E-03 0.2662593162 0.0090297918 1216.4488 + 8 -154.1513548087 0.416E-03 0.2668925365 0.0090382369 1345.2655 + 9 -154.1515091792 0.398E-03 0.2677605825 0.0090653246 1475.0115 + 11 -154.1516812159 0.337E-03 0.2686539727 0.0090957985 1479.8546 + 12 -154.1519034140 0.382E-03 0.2700014971 0.0091343166 1538.4471 + 13 -154.1517667548 0.377E-03 0.2692808857 0.0091065862 1584.7390 + 14 -154.1520887585 0.415E-03 0.2709382836 0.0091685114 1656.3463 + 15 -154.1520881255 0.385E-03 0.2708918923 0.0091698331 1750.7966 + 18 -154.1521086177 0.313E-03 0.2707866045 0.0091821192 1798.9724 + 19 -154.1518998586 0.364E-03 0.2694981547 0.0091460221 1881.2128 + 20 -154.1518061895 0.360E-03 0.2688751240 0.0091326721 1969.4081 + 21 -154.1516960073 0.360E-03 0.2680212637 0.0091210365 1985.0038 + 22 -154.1515661879 0.367E-03 0.2671719059 0.0091025535 2026.3110 + 23 -154.1514904031 0.361E-03 0.2668497238 0.0090830293 2036.3972 + 24 -154.1515737876 0.355E-03 0.2671692318 0.0091020497 2086.5259 + 25 -154.1515521155 0.341E-03 0.2668547522 0.0091046432 2118.9223 + 26 -154.1514644167 0.342E-03 0.2663223174 0.0090903344 2151.2683 + 27 -154.1514302466 0.331E-03 0.2661055375 0.0090848910 2243.6471 + 28 -154.1514968487 0.326E-03 0.2664570199 0.0090972054 2291.8969 + 29 -154.1514583886 0.317E-03 0.2662970269 0.0090886731 2406.8487 + 30 -154.1516018252 0.338E-03 0.2671284659 0.0091139146 2477.8403 + 32 -154.1516514660 0.301E-03 0.2675074187 0.0091203783 2550.4789 + 33 -154.1515762913 0.302E-03 0.2670726694 0.0091066006 2558.3847 + 34 -154.1515229102 0.298E-03 0.2667306030 0.0090979030 2661.8425 + 35 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0.0091775599 3837.8877 + 110 -154.1520094223 0.164E-03 0.2697701827 0.0091795201 3845.6072 + 111 -154.1520175558 0.163E-03 0.2698093303 0.0091810474 3856.9741 + 112 -154.1520224728 0.162E-03 0.2698293209 0.0091820533 3869.0806 + 114 -154.1520638363 0.162E-03 0.2701467228 0.0091873257 3918.3909 + 117 -154.1520421194 0.164E-03 0.2698998442 0.0091874200 3924.5970 + 122 -154.1520572808 0.158E-03 0.2699939429 0.0091900190 3932.2464 + 123 -154.1520501991 0.157E-03 0.2699130952 0.0091898032 3965.5483 + 124 -154.1520531242 0.156E-03 0.2699247918 0.0091904682 3991.5005 + 125 -154.1520442654 0.155E-03 0.2698751888 0.0091888297 4005.4347 + 126 -154.1520469937 0.154E-03 0.2698858926 0.0091893824 4054.2425 + 131 -154.1520558164 0.150E-03 0.2699535945 0.0091904192 4065.0692 + 134 -154.1520225541 0.148E-03 0.2697479553 0.0091847179 4097.1182 + 136 -154.1520394682 0.146E-03 0.2698560838 0.0091875797 4104.7572 + 137 -154.1520468604 0.145E-03 0.2699188291 0.0091883680 4114.6112 + 138 -154.1520559397 0.145E-03 0.2699614577 0.0091902174 4127.7174 + 139 -154.1520566741 0.144E-03 0.2699725704 0.0091901351 4136.4497 + 141 -154.1520774421 0.142E-03 0.2701192657 0.0091932224 4157.3512 + 142 -154.1520584546 0.142E-03 0.2700134168 0.0091896818 4159.0308 + 144 -154.1520336460 0.141E-03 0.2698905917 0.0091847357 4189.0197 + 145 -154.1520333124 0.140E-03 0.2698802591 0.0091848781 4199.8122 + 146 -154.1520699175 0.144E-03 0.2700720948 0.0091919713 4224.3623 + 148 -154.1520856913 0.144E-03 0.2701150086 0.0091961084 4228.0970 + 149 -154.1520826918 0.143E-03 0.2701183046 0.0091949990 4235.4902 + 152 -154.1520618378 0.141E-03 0.2699923708 0.0091914900 4248.8081 + 153 -154.1520759162 0.141E-03 0.2700651398 0.0091940901 4305.9200 + 156 -154.1520988176 0.137E-03 0.2701895953 0.0091985133 4317.5886 + 158 -154.1521060711 0.135E-03 0.2702325740 0.0091997502 4348.5885 + 163 -154.1520899113 0.135E-03 0.2701002080 0.0091978486 4410.7765 + 169 -154.1520973825 0.132E-03 0.2701917833 0.0091975200 4424.7063 + 170 -154.1521005876 0.131E-03 0.2702104790 0.0091980824 4435.9254 + 171 -154.1521015286 0.130E-03 0.2701850538 0.0091992433 4477.9731 + 175 -154.1520650756 0.130E-03 0.2699504789 0.0091933836 4508.9576 + 181 -154.1520934499 0.130E-03 0.2701201715 0.0091982376 4525.8855 + 182 -154.1520896744 0.129E-03 0.2701265803 0.0091966840 4556.3891 + 186 -154.1520798784 0.128E-03 0.2700786784 0.0091946671 4575.4463 + 190 -154.1520599221 0.126E-03 0.2699517027 0.0091914600 4592.0001 + 191 -154.1520503366 0.124E-03 0.2699281443 0.0091888796 4605.7784 + 193 -154.1520354315 0.124E-03 0.2698438573 0.0091861580 4618.2903 + 194 -154.1520485418 0.124E-03 0.2699132290 0.0091886362 4626.5763 + 195 -154.1520601968 0.124E-03 0.2699624529 0.0091912364 4633.8415 + 197 -154.1520699700 0.123E-03 0.2699898420 0.0091938487 4642.5483 + 198 -154.1520638550 0.122E-03 0.2699600658 0.0091926072 4670.8842 + 203 -154.1520508503 0.122E-03 0.2698627016 0.0091907881 4681.1676 + 207 -154.1520587810 0.119E-03 0.2698861324 0.0091932283 4728.4979 + 213 -154.1520936208 0.119E-03 0.2700742999 0.0091998645 4731.7206 + 218 -154.1520864157 0.117E-03 0.2700140490 0.0091989406 4780.5074 + 224 -154.1520836068 0.114E-03 0.2699607484 0.0091994328 4799.5861 + 226 -154.1520663057 0.114E-03 0.2698462900 0.0091966899 4818.3082 + 228 -154.1520592204 0.113E-03 0.2698142350 0.0091951775 4821.0488 + 229 -154.1520478490 0.113E-03 0.2697452254 0.0091932617 4823.3224 + 230 -154.1520939089 0.118E-03 0.2700258108 0.0092010574 4842.5986 + 232 -154.1520901764 0.118E-03 0.2699865755 0.0092008664 4866.5417 + 235 -154.1520853835 0.117E-03 0.2699726283 0.0091995466 4893.7179 + 241 -154.1521245163 0.116E-03 0.2702165091 0.0092058045 4898.3130 + 244 -154.1521218703 0.115E-03 0.2701942618 0.0092055621 4923.1233 + 250 -154.1521083630 0.112E-03 0.2700706671 0.0092043683 4946.8670 + 253 -154.1520969372 0.111E-03 0.2699864235 0.0092028289 4953.2497 + 254 -154.1520912367 0.111E-03 0.2699432920 0.0092020537 4955.1354 + 255 -154.1520913532 0.111E-03 0.2699434374 0.0092021331 4962.3686 + 256 -154.1520847085 0.110E-03 0.2699049235 0.0092009183 4969.0278 + 258 -154.1520903543 0.110E-03 0.2699362934 0.0092020935 5031.1208 + 263 -154.1520790427 0.107E-03 0.2698699675 0.0092001384 5044.8686 + 266 -154.1520834224 0.106E-03 0.2698715363 0.0092016969 5051.6996 + 270 -154.1520845096 0.105E-03 0.2698960155 0.0092013931 5081.9595 + 271 -154.1520803577 0.105E-03 0.2698803621 0.0092004022 5091.1619 + 276 -154.1520418955 0.104E-03 0.2696360722 0.0091942149 5116.9250 + 281 -154.1520323035 0.102E-03 0.2696076072 0.0091916919 5143.7454 + 287 -154.1520206203 0.101E-03 0.2695358919 0.0091897269 5176.8891 + 296 -154.1520379571 0.988E-04 0.2696454916 0.0091927960 5182.0689 + 297 -154.1520316334 0.987E-04 0.2696124574 0.0091915888 5201.8576 + 299 -154.1520279731 0.981E-04 0.2696042079 0.0091906110 5214.8238 + 305 -154.1520443337 0.968E-04 0.2697142984 0.0091930602 5223.3339 + 306 -154.1520506056 0.962E-04 0.2697459027 0.0091943312 5260.7532 + 311 -154.1520501758 0.954E-04 0.2697477276 0.0091942801 5276.9969 + 317 -154.1520412613 0.940E-04 0.2696881956 0.0091929360 5280.3407 + 320 -154.1520443453 0.938E-04 0.2697021718 0.0091935789 5282.4466 +========== ================= =========== =============== =============== ================= + n_d = 30251638 + Using pt2-matching weight in selection + # PT2 weight 1.026684 0.9740098 + # Total weight 1.026684 1.878911 + +.. >>>>> [ RES MEM : 17.247421 GB ] [ VIRT MEM : 25.690338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42832.862901 s ] [ CPU TIME: 2909727.839190 s ] <<<<< .. + +* Number of generators 20727576 + +.. >>>>> [ RES MEM : 17.247421 GB ] [ VIRT MEM : 25.690338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42832.906009 s ] [ CPU TIME: 2909727.882138 s ] <<<<< .. + +* Number of selectors 20727576 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9196317 1.087392 + # Total weight 0.9196317 2.097630 +* Correlation ratio 0.9156010851945743 + +Summary at N_det = 21391139 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15896206 -154.10346526 +# Excit. (au) 0.00000000 0.05549680 +# Excit. (eV) 0.00000000 1.51014542 +# PT2 -0.04768863 0.00008808 -0.04858223 0.00009351 +# rPT2 -0.04726336 0.00008729 -0.04813964 0.00009266 +# +# E+PT2 -154.20665068 0.00008808 -154.15204749 0.00009351 +# E+rPT2 -154.20622542 0.00008729 -154.15160490 0.00009266 +# Excit. (au) 0.00000000 0.00012456 0.05460319 0.00012846 +# Excit. (eV) 0.00000000 0.00338938 1.48582910 0.00349561 +# ============ ============================= ============================= + + N_det = 21391139 + N_states = 2 + N_sop = 541461 + + * State 1 + < S^2 > = 1.089317925209202E-010 + E = -154.158962058058 + Variance = 0.265441304103579 + PT norm = 9.485660024150956E-002 + PT2 = -4.768862661303300E-002 + rPT2 = -4.726336153862692E-002 + E+PT2 = -154.206650684671 +/- 8.807543200190921E-005 + E+rPT2 = -154.206225419596 +/- 8.729001611129089E-005 + + * State 2 + < S^2 > = 1.99999998922334 + E = -154.103465258726 + Variance = 0.269725539433104 + PT norm = 9.588555996068822E-002 + PT2 = -4.858223454992504E-002 + rPT2 = -4.813963677451882E-002 + E+PT2 = -154.152047493275 +/- 9.351480080856574E-005 + E+rPT2 = -154.151604895500 +/- 9.266285475896825E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.549679933210427E-002 1.51014541894897 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.460319139521223E-002 1.48582909893638 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.462052409620810E-002 1.48630074593804 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.096443987950 + Vee = 148.870754601296 + Vecp = 0.000000000000000E+000 + T = 154.228155548556 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.863340657058 + Vee = 148.682501312402 + Vecp = 0.000000000000000E+000 + T = 154.238802305890 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0517 -154.21353595 + -0.0560 -154.21246423 + -0.0633 -154.21190610 + -0.0708 -154.21293823 + -0.0800 -154.21357058 + -0.0956 -154.21442225 + -0.1285 -154.21381254 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0526 -154.16182585 0.05171009 1.40710389 + -0.0564 -154.15922460 0.05323963 1.44872473 + -0.0610 -154.15750804 0.05439806 1.48024725 + -0.0663 -154.15796155 0.05497668 1.49599226 + -0.0743 -154.15783191 0.05573867 1.51672705 + -0.0905 -154.15896836 0.05545390 1.50897796 + -0.1276 -154.15852120 0.05529134 1.50455454 + =========== =================== =================== =================== + +* Number of unique beta determinants 2256391 +* Number of unique alpha determinants 2256391 + +.. >>>>> [ RES MEM : 28.881428 GB ] [ VIRT MEM : 41.781837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52353.451270 s ] [ CPU TIME: 3568021.854412 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 51431252 +* Number of threads for diagonalization 72 +* Memory(Gb) 74.87415230274200 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1010255148 0.034911 0.325E-01 -153.5264268937 1.306350 0.240E+04 + 2 -154.1587490042 0.003678 0.249E-02 -153.8687013632 1.816982 0.262E+00 + 3 -154.1645412222 0.000683 0.361E-03 -154.0705028588 1.914878 0.178E-01 + 4 -154.1653504181 0.000141 0.761E-04 -154.1053007835 1.985392 0.168E-02 + 5 -154.1654896790 0.000035 0.128E-04 -154.1104129726 1.999024 0.413E-03 + 6 -154.1655185274 0.000008 0.272E-05 -154.1114513770 1.999858 0.975E-04 + 7 -154.1655248677 0.000002 0.609E-06 -154.1117267679 1.999978 0.280E-04 + 8 -154.1655263407 0.000001 0.126E-06 -154.1118038592 1.999996 0.785E-05 + 9 -154.1655266659 0.000000 0.299E-07 -154.1118238314 1.999999 0.184E-05 + 10 -154.1655267416 0.000000 0.714E-08 -154.1118285987 2.000000 0.409E-06 + 11 -154.1655267594 0.000000 0.173E-08 -154.1118296705 2.000000 0.944E-07 + 12 -154.1655267637 0.000000 0.431E-09 -154.1118299060 2.000000 0.189E-07 + 13 -154.1655267648 0.000000 0.108E-09 -154.1118299571 2.000000 0.441E-08 + 14 -154.1655267651 0.000000 0.272E-10 -154.1118299684 2.000000 0.109E-08 + 1 -154.1655267651 0.000000 0.272E-10 -154.1118299684 2.000000 0.109E-08 + 2 -154.1655267652 0.000000 0.113E-10 -154.1118299705 2.000000 0.381E-09 + 3 -154.1655267652 0.000000 0.400E-11 -154.1118299715 2.000000 0.100E-09 + 4 -154.1655267652 0.000000 0.146E-11 -154.1118299718 2.000000 0.282E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 87.902279 GB ] [ VIRT MEM : 103.406853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221488.857780 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.507469 GB ] [ VIRT MEM : 41.375584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221494.943720 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1655267652090 +* S^2 of state 1 0.2438934845184924E-10 +* Energy of state 2 -154.1118299718299 +* S^2 of state 2 2.000000059574880 +* Saved determinants 51431252 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9196317 1.087392 + # Total weight 0.9196317 2.099783 + +.. >>>>> [ RES MEM : 27.651810 GB ] [ VIRT MEM : 36.537292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222255.964274 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 49997222 + +.. >>>>> [ RES MEM : 27.651810 GB ] [ VIRT MEM : 36.537292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222256.072524 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 49997222 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1655267652090 +* PT2 Energy denominator -154.1118299718299 + +.. >>>>> [ RES MEM : 44.865143 GB ] [ VIRT MEM : 54.361347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222306.648617 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 15095497 + +.. >>>>> [ RES MEM : 44.865143 GB ] [ VIRT MEM : 54.361347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222306.680071 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 15095497 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 15310910 +* Number of fragmented tasks 5296 +* Number of threads for PT2 72 +* Memory (Gb) 20.76620658185333 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2076880202 0.612E-03 0.2399175561 0.0077812072 1403.4974 + 4 -154.2078273464 0.549E-03 0.2416735597 0.0077857783 1637.2615 + 5 -154.2070525470 0.919E-03 0.2369540183 0.0076570333 1930.9488 + 6 -154.2073449068 0.794E-03 0.2385191277 0.0077086801 2140.7858 + 7 -154.2074845478 0.671E-03 0.2394656619 0.0077326498 2281.5333 + 8 -154.2078771871 0.722E-03 0.2414215910 0.0078134876 2577.6138 + 9 -154.2076282158 0.677E-03 0.2397924505 0.0077727483 2795.5401 + 10 -154.2075301244 0.600E-03 0.2388354363 0.0077666415 2799.8569 + 12 -154.2076737719 0.553E-03 0.2388992255 0.0078160080 2953.5892 + 14 -154.2075405942 0.474E-03 0.2386564015 0.0077742416 3117.4746 + 15 -154.2075782984 0.439E-03 0.2389818291 0.0077773102 3239.8558 + 18 -154.2072652318 0.500E-03 0.2368808566 0.0077278533 3264.3390 + 19 -154.2074530975 0.536E-03 0.2380900580 0.0077574518 3381.9658 + 20 -154.2076533849 0.547E-03 0.2392427033 0.0077920277 3491.7003 + 22 -154.2077861406 0.505E-03 0.2397684173 0.0078217902 3568.7632 + 24 -154.2076119112 0.495E-03 0.2387028768 0.0077931546 3598.6479 + 25 -154.2075607485 0.477E-03 0.2382309773 0.0077890584 3702.2986 + 27 -154.2075293506 0.446E-03 0.2380208879 0.0077828412 3833.7645 + 28 -154.2075769642 0.425E-03 0.2382270515 0.0077935439 3886.7048 + 29 -154.2075187397 0.415E-03 0.2379690895 0.0077799828 4010.4611 + 30 -154.2075360527 0.399E-03 0.2381922712 0.0077790580 4060.2018 + 31 -154.2074802343 0.387E-03 0.2379966446 0.0077644420 4119.8936 + 32 -154.2074897146 0.371E-03 0.2381355201 0.0077644830 4128.3558 + 33 -154.2075170228 0.360E-03 0.2382279082 0.0077716908 4221.1739 + 34 -154.2073999363 0.369E-03 0.2375653818 0.0077505341 4284.4347 + 35 -154.2073220666 0.376E-03 0.2371463997 0.0077352831 4353.8902 + 38 -154.2074682833 0.366E-03 0.2378903321 0.0077641609 4380.3479 + 39 -154.2074730512 0.357E-03 0.2379539018 0.0077631068 4385.4035 + 40 -154.2074204320 0.352E-03 0.2376230431 0.0077537153 4393.9538 + 41 -154.2074682071 0.344E-03 0.2379119606 0.0077613480 4504.8632 + 43 -154.2075396085 0.334E-03 0.2382368019 0.0077770716 4559.5216 + 44 -154.2075691914 0.328E-03 0.2384240160 0.0077815632 4563.6834 + 45 -154.2076369479 0.333E-03 0.2388673627 0.0077916478 4573.1741 + 46 -154.2075427799 0.339E-03 0.2383658562 0.0077731525 4593.3184 + 47 -154.2074974176 0.335E-03 0.2380725972 0.0077660991 4676.8002 + 48 -154.2076064634 0.341E-03 0.2387861994 0.0077826341 4680.5532 + 50 -154.2075976925 0.336E-03 0.2387441146 0.0077799742 4714.0397 + 51 -154.2076007375 0.329E-03 0.2387200194 0.0077817874 4718.2330 + 52 -154.2075577180 0.319E-03 0.2384177644 0.0077763491 4735.1926 + 53 -154.2075395744 0.313E-03 0.2383138019 0.0077731933 4753.2195 + 54 -154.2075219911 0.308E-03 0.2382261035 0.0077694265 4790.4356 + 55 -154.2075692059 0.302E-03 0.2385736980 0.0077755403 4801.0405 + 58 -154.2075142526 0.293E-03 0.2382433892 0.0077653834 4846.3793 + 60 -154.2075326813 0.284E-03 0.2383973624 0.0077673871 4859.3379 + 61 -154.2074937646 0.275E-03 0.2382101519 0.0077597014 4908.7316 + 63 -154.2074718135 0.270E-03 0.2380541765 0.0077562986 4946.2956 + 68 -154.2073649347 0.260E-03 0.2374085729 0.0077392109 4999.5301 + 71 -154.2074106444 0.252E-03 0.2376349125 0.0077488897 5032.9113 + 74 -154.2073096754 0.259E-03 0.2370769535 0.0077298921 5073.3224 + 75 -154.2073203793 0.254E-03 0.2371007648 0.0077328047 5086.4647 + 78 -154.2072752171 0.249E-03 0.2367784003 0.0077261033 5131.1305 + 80 -154.2073434794 0.247E-03 0.2371307011 0.0077395074 5182.0194 + 82 -154.2073753294 0.241E-03 0.2372916770 0.0077457874 5194.4821 + 83 -154.2073586355 0.239E-03 0.2372058082 0.0077426160 5213.8545 + 84 -154.2073934465 0.238E-03 0.2374245527 0.0077484440 5237.9029 + 85 -154.2073631501 0.238E-03 0.2372057841 0.0077443455 5267.4676 + 86 -154.2073467749 0.235E-03 0.2371171642 0.0077412325 5291.4978 + 88 -154.2074115810 0.233E-03 0.2375109411 0.0077520587 5292.6527 + 89 -154.2073754970 0.233E-03 0.2373195754 0.0077451873 5373.8549 + 93 -154.2073231982 0.225E-03 0.2370055483 0.0077365457 5456.5491 + 98 -154.2073032091 0.213E-03 0.2368431068 0.0077347290 5486.0457 + 104 -154.2073603280 0.208E-03 0.2372630489 0.0077425983 5518.8724 + 105 -154.2073358897 0.207E-03 0.2371397679 0.0077376746 5536.7325 + 107 -154.2073025420 0.202E-03 0.2369945070 0.0077305284 5560.8806 + 109 -154.2072838035 0.199E-03 0.2368945787 0.0077270247 5567.9428 + 110 -154.2072859540 0.197E-03 0.2369114178 0.0077272976 5581.2178 + 111 -154.2072849307 0.194E-03 0.2369326877 0.0077262661 5588.8392 + 112 -154.2072575970 0.194E-03 0.2367589124 0.0077217740 5590.2632 + 113 -154.2072411171 0.193E-03 0.2366731792 0.0077184787 5610.1017 + 114 -154.2072202292 0.192E-03 0.2365317482 0.0077151996 5620.9441 + 115 -154.2072105801 0.191E-03 0.2364656565 0.0077139172 5631.3365 + 118 -154.2071625667 0.188E-03 0.2362362835 0.0077040844 5689.9197 + 122 -154.2071318843 0.185E-03 0.2360888319 0.0076976189 5697.2312 + 123 -154.2071557012 0.185E-03 0.2362469338 0.0077011174 5753.1757 + 124 -154.2071478728 0.183E-03 0.2362039671 0.0076997629 5759.2046 + 125 -154.2071546833 0.182E-03 0.2362667688 0.0077001905 5837.4535 + 128 -154.2071664112 0.178E-03 0.2363387957 0.0077022957 5850.1809 + 131 -154.2071472332 0.175E-03 0.2362280348 0.0076990067 5901.6146 + 134 -154.2071524804 0.172E-03 0.2362518751 0.0077003976 5924.6261 + 137 -154.2071588747 0.169E-03 0.2363135373 0.0077012334 5935.2161 + 138 -154.2071391707 0.169E-03 0.2361908107 0.0076978252 5988.2244 + 143 -154.2071263309 0.166E-03 0.2360829922 0.0076965130 5995.5788 + 144 -154.2071440957 0.166E-03 0.2361799070 0.0076998312 6041.8220 + 147 -154.2071200096 0.164E-03 0.2360922977 0.0076940844 6048.7877 + 148 -154.2071258171 0.163E-03 0.2361121424 0.0076955704 6053.8889 + 149 -154.2071113889 0.162E-03 0.2360645923 0.0076916639 6055.6068 + 150 -154.2071052380 0.161E-03 0.2360302953 0.0076905930 6066.3161 + 151 -154.2070883318 0.161E-03 0.2359313563 0.0076875372 6103.3747 + 152 -154.2070719141 0.161E-03 0.2358684017 0.0076838042 6110.4488 + 153 -154.2070650444 0.160E-03 0.2358069079 0.0076832297 6143.4644 + 154 -154.2070551144 0.159E-03 0.2357495761 0.0076814353 6189.9774 + 157 -154.2070652888 0.159E-03 0.2357962628 0.0076835515 6195.2431 + 159 -154.2070888402 0.158E-03 0.2359294703 0.0076878149 6216.7101 + 160 -154.2070959328 0.157E-03 0.2359709029 0.0076890854 6234.1372 + 161 -154.2070926378 0.156E-03 0.2359396964 0.0076888812 6251.1923 + 162 -154.2070937888 0.155E-03 0.2359430127 0.0076893039 6258.6252 + 163 -154.2070989974 0.154E-03 0.2359820888 0.0076900261 6285.4788 + 168 -154.2071257454 0.152E-03 0.2361812642 0.0076937807 6309.6245 + 170 -154.2071781658 0.156E-03 0.2364572118 0.0077038985 6354.7969 + 172 -154.2071870605 0.155E-03 0.2365061238 0.0077055429 6370.3505 + 173 -154.2071859638 0.154E-03 0.2365160217 0.0077048681 6375.1974 + 174 -154.2071610427 0.155E-03 0.2363737215 0.0077004564 6390.3761 + 175 -154.2071651959 0.154E-03 0.2363913614 0.0077014836 6446.8059 + 181 -154.2071373860 0.152E-03 0.2362251562 0.0076965366 6478.6921 + 182 -154.2071254262 0.152E-03 0.2361692781 0.0076940294 6510.4865 + 188 -154.2071235793 0.149E-03 0.2361542580 0.0076938465 6513.4725 + 189 -154.2071097767 0.148E-03 0.2360872392 0.0076910348 6547.0701 + 190 -154.2071102442 0.148E-03 0.2360955009 0.0076909033 6557.6125 + 193 -154.2071267345 0.146E-03 0.2362088417 0.0076931824 6582.0152 + 194 -154.2071275771 0.145E-03 0.2362190101 0.0076930796 6593.4905 + 197 -154.2071469599 0.144E-03 0.2363058950 0.0076971853 6613.1603 + 198 -154.2071347544 0.143E-03 0.2362423006 0.0076948163 6653.4993 + 205 -154.2071055713 0.142E-03 0.2360771949 0.0076894397 6655.2833 + 207 -154.2071032457 0.140E-03 0.2360817810 0.0076885710 6705.6121 + 215 -154.2071040890 0.138E-03 0.2360959157 0.0076884775 6730.3025 + 216 -154.2071163951 0.138E-03 0.2361691836 0.0076906334 6731.5103 + 217 -154.2071183878 0.137E-03 0.2361655855 0.0076914099 6768.7175 + 218 -154.2071267326 0.137E-03 0.2362130251 0.0076930148 6781.7931 + 221 -154.2071007744 0.133E-03 0.2361050784 0.0076868468 6794.7852 + 223 -154.2070959279 0.132E-03 0.2360543606 0.0076867773 6797.0065 + 224 -154.2070930824 0.132E-03 0.2360427158 0.0076860998 6828.7843 + 229 -154.2070844410 0.129E-03 0.2359960695 0.0076846177 6873.7072 + 234 -154.2070868184 0.129E-03 0.2359906260 0.0076857912 6912.0726 + 242 -154.2070907559 0.126E-03 0.2359902072 0.0076869744 6925.6028 + 245 -154.2071070062 0.125E-03 0.2361056764 0.0076891838 6968.9332 + 248 -154.2070950113 0.124E-03 0.2360236008 0.0076873304 6978.4891 + 251 -154.2071002428 0.122E-03 0.2360635728 0.0076880257 6981.9379 + 253 -154.2071161510 0.122E-03 0.2361488420 0.0076911157 7018.4805 + 257 -154.2071102050 0.121E-03 0.2361036506 0.0076906735 7029.8970 + 260 -154.2071149701 0.121E-03 0.2361255391 0.0076917789 7047.0303 + 265 -154.2071333391 0.119E-03 0.2362260745 0.0076952445 7048.1910 + 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+========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0075760149 11113.7593 + 320 -154.1527723684 0.103E-03 0.2328103125 0.0075764702 11124.6297 + 322 -154.1527664473 0.102E-03 0.2327617831 0.0075757996 11180.4809 + 329 -154.1527808555 0.101E-03 0.2328448541 0.0075785175 11225.8161 + 331 -154.1527682081 0.101E-03 0.2327653808 0.0075764353 11257.1009 + 340 -154.1527773087 0.993E-04 0.2328148091 0.0075780352 11265.8574 + 343 -154.1527676715 0.989E-04 0.2327685645 0.0075760882 11289.7407 + 346 -154.1527721507 0.982E-04 0.2327843438 0.0075771818 11304.1291 + 347 -154.1527677538 0.980E-04 0.2327564594 0.0075764426 11337.2620 + 350 -154.1527772023 0.976E-04 0.2327979377 0.0075785072 11373.2694 + 351 -154.1527800969 0.973E-04 0.2328127374 0.0075791570 11379.3925 + 352 -154.1527783761 0.971E-04 0.2328029626 0.0075788614 11410.9511 + 359 -154.1527711525 0.950E-04 0.2327686346 0.0075773429 11421.4845 + 360 -154.1527750221 0.948E-04 0.2327826611 0.0075782267 11425.4554 + 361 -154.1527776934 0.946E-04 0.2327990599 0.0075786849 11442.1742 + 363 -154.1527879051 0.944E-04 0.2328621916 0.0075803548 11445.2530 + 364 -154.1527837844 0.942E-04 0.2328359340 0.0075797551 11468.1891 + 367 -154.1527892204 0.936E-04 0.2328728754 0.0075804732 11488.9291 + 369 -154.1527971020 0.937E-04 0.2329095585 0.0075821053 11492.7689 + 370 -154.1527926350 0.936E-04 0.2328782184 0.0075814935 11500.2888 + 371 -154.1527845060 0.937E-04 0.2328287126 0.0075800886 11533.8148 + 374 -154.1527884919 0.932E-04 0.2328396303 0.0075811325 11582.7033 + 378 -154.1527905927 0.928E-04 0.2328487260 0.0075816309 11584.4713 + 380 -154.1528050056 0.929E-04 0.2329283561 0.0075842424 11605.1729 + 381 -154.1527996174 0.928E-04 0.2328947827 0.0075833491 11610.4469 + 384 -154.1527957466 0.925E-04 0.2328635850 0.0075829425 11639.7835 + 385 -154.1527967795 0.922E-04 0.2328663292 0.0075832099 11662.4563 + 388 -154.1528043015 0.917E-04 0.2329139916 0.0075844151 11678.0478 + 389 -154.1528069652 0.915E-04 0.2329288733 0.0075848685 11682.4346 + 393 -154.1528154207 0.911E-04 0.2329771139 0.0075864354 11691.4009 + 394 -154.1528156862 0.909E-04 0.2329867865 0.0075862983 11700.3111 + 395 -154.1528205754 0.908E-04 0.2330103441 0.0075873205 11740.8487 + 402 -154.1528086369 0.895E-04 0.2329578472 0.0075847443 11783.8433 + 405 -154.1528024748 0.889E-04 0.2329185937 0.0075837257 11823.8824 + 411 -154.1527984891 0.882E-04 0.2328948107 0.0075830218 11831.1489 + 412 -154.1528054794 0.882E-04 0.2329319509 0.0075843498 11832.7801 + 414 -154.1528147594 0.881E-04 0.2329888480 0.0075859236 11850.4280 + 418 -154.1528184378 0.874E-04 0.2330018403 0.0075867711 11872.2972 + 420 -154.1528239264 0.870E-04 0.2330349611 0.0075876784 11914.1109 + 423 -154.1528164209 0.870E-04 0.2329885649 0.0075864843 11939.2209 + 428 -154.1528101325 0.864E-04 0.2329549789 0.0075852892 11940.7672 + 430 -154.1528140151 0.864E-04 0.2329758311 0.0075860369 11951.3153 + 432 -154.1528157197 0.861E-04 0.2329865148 0.0075863246 11983.9712 + 437 -154.1528065865 0.853E-04 0.2329401884 0.0075845395 11990.0367 + 440 -154.1528030044 0.849E-04 0.2329124212 0.0075841145 12013.5816 + 442 -154.1528063174 0.852E-04 0.2329357600 0.0075845549 12036.7588 + 450 -154.1528070933 0.848E-04 0.2329360324 0.0075848118 12066.4072 + 452 -154.1527994202 0.846E-04 0.2328917586 0.0075834669 12073.2975 + 454 -154.1528026857 0.844E-04 0.2329023721 0.0075842553 12092.5171 + 455 -154.1528041659 0.842E-04 0.2329088595 0.0075845644 12119.5462 + 459 -154.1528005018 0.841E-04 0.2328830269 0.0075840183 12136.1266 + 466 -154.1528104159 0.834E-04 0.2329424905 0.0075856787 12138.5622 + 467 -154.1528057364 0.833E-04 0.2329171775 0.0075847895 12187.8412 + 474 -154.1527928076 0.828E-04 0.2328435066 0.0075825073 12222.4740 + 482 -154.1527705781 0.820E-04 0.2327136314 0.0075786186 12233.6694 + 484 -154.1527744079 0.818E-04 0.2327417185 0.0075791319 12237.4134 + 485 -154.1527800820 0.818E-04 0.2327742222 0.0075801266 12331.6829 +========== ================= =========== =============== =============== ================= + n_d = 72734774 + Using pt2-matching weight in selection + # PT2 weight 0.9196317 1.087392 + # Total weight 0.9196317 2.099783 + +.. >>>>> [ RES MEM : 42.379913 GB ] [ VIRT MEM : 55.162292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242989.700102 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 49997222 + +.. >>>>> [ RES MEM : 42.379913 GB ] [ VIRT MEM : 55.162292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242989.809718 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 49997222 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9657368 1.035479 + # Total weight 0.9657368 1.999538 +* Correlation ratio 0.9262265718134418 + +Summary at N_det = 51431252 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16552677 -154.11182997 +# Excit. (au) 0.00000000 0.05369679 +# Excit. (eV) 0.00000000 1.46116474 +# PT2 -0.04168070 0.00007907 -0.04093381 0.00008055 +# rPT2 -0.04136203 0.00007846 -0.04062598 0.00007994 +# +# E+PT2 -154.20720747 0.00007907 -154.15276378 0.00008055 +# E+rPT2 -154.20688880 0.00007846 -154.15245596 0.00007994 +# Excit. (au) 0.00000000 0.00011182 0.05444368 0.00011287 +# Excit. (eV) 0.00000000 0.00304276 1.48148865 0.00307138 +# ============ ============================= ============================= + + N_det = 51431252 + N_states = 2 + N_sop = 1229238 + + * State 1 + < S^2 > = 2.438934845184924E-011 + E = -154.165526765209 + Variance = 0.236808744380379 + PT norm = 8.777475761632077E-002 + PT2 = -4.168070256554830E-002 + rPT2 = -4.136203258769762E-002 + E+PT2 = -154.207207467775 +/- 7.906819153306473E-005 + E+rPT2 = -154.206888797797 +/- 7.846367535906525E-005 + + * State 2 + < S^2 > = 2.00000005957488 + E = -154.111829971830 + Variance = 0.232683868953019 + PT norm = 8.704690569399295E-002 + PT2 = -4.093381292164681E-002 + rPT2 = -4.062598319282845E-002 + E+PT2 = -154.152763784752 +/- 8.054873057361230E-005 + E+rPT2 = -154.152455955023 +/- 7.994298944862595E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.369679337906064E-002 1.46116474300398 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.444368302296212E-002 1.48148865335147 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.443284277393445E-002 1.48119367503549 + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8385717800406 + Ven = -556.098547078578 + Vee = 148.852662452662 + Vecp = 0.000000000000000E+000 + T = 154.241786080667 + + State 2 + --------- + + Vnn = 98.8385717800406 + Ven = -555.868734944595 + Vee = 148.661914046404 + Vecp = 0.000000000000000E+000 + T = 154.256419146321 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0473 -154.21153837 + -0.0517 -154.21227667 + -0.0560 -154.21216172 + -0.0633 -154.21193667 + -0.0708 -154.21263760 + -0.0800 -154.21319322 + -0.0956 -154.21398716 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0481 -154.15705760 0.05448078 1.48249805 + -0.0526 -154.15845916 0.05381751 1.46444963 + -0.0564 -154.15828253 0.05387920 1.46612816 + -0.0610 -154.15769816 0.05423852 1.47590576 + -0.0663 -154.15790640 0.05473120 1.48931250 + -0.0743 -154.15783777 0.05535545 1.50629908 + -0.0905 -154.15869187 0.05529529 1.50466211 + =========== =================== =================== =================== + +* Number of unique beta determinants 4024434 +* Number of unique alpha determinants 4024434 + +.. >>>>> [ RES MEM : 65.347118 GB ] [ VIRT MEM : 81.029617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300082.690315 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 124166044 +* Number of threads for diagonalization 72 +* Memory(Gb) 102.5495259277523 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1655267654 0.000000 0.177E-02 -154.1118299718 2.000000 0.214E-02 + 2 -154.1738039762 0.000000 0.296E-03 -154.1218661892 2.000000 0.409E-03 + 3 -154.1740867514 0.000000 0.340E-04 -154.1222721595 2.000000 0.436E-04 + 4 -154.1741378802 0.000000 0.296E-05 -154.1223492914 2.000000 0.439E-05 + 5 -154.1741450358 0.000000 0.813E-06 -154.1223612922 2.000000 0.140E-05 + 6 -154.1741468006 0.000000 0.131E-06 -154.1223645128 2.000000 0.275E-06 + 1 -154.1741468007 0.000000 0.131E-06 -154.1223645128 2.000000 0.275E-06 + 2 -154.1741471520 0.000000 0.607E-07 -154.1223651739 2.000000 0.122E-06 diff --git a/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.scf.out b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.scf.out new file mode 100644 index 0000000..8f70395 --- /dev/null +++ b/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.scf.out @@ -0,0 +1,337 @@ +Date: 22/01/2021 09:07:08 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h + + +Task server running : tcp://172.28.1.91:41279 +[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored + +[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. +[0] MPI startup(): Similar variables: + I_MPI_EXTRA_FILESYSTEM + I_MPI_EXTRA_FILESYSTEM_FORCE +[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001126 s ] [ CPU TIME: 0.117773 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020788 s ] [ CPU TIME: 0.118602 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031496 s ] [ CPU TIME: 0.119270 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037477 s ] [ CPU TIME: 0.120134 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037940 s ] [ CPU TIME: 0.120471 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034622 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056160 s ] [ CPU TIME: 0.182381 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063637 s ] [ CPU TIME: 0.590425 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071791 s ] [ CPU TIME: 1.105958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074444 s ] [ CPU TIME: 1.272625 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078130 s ] [ CPU TIME: 1.511903 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088078 s ] [ CPU TIME: 2.173696 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090674 s ] [ CPU TIME: 2.346740 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093412 s ] [ CPU TIME: 2.529171 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095777 s ] [ CPU TIME: 2.686320 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 -0.782486 -0.672080 0.000000 +C 6.000000 0.782486 -0.672080 0.000000 +C 6.000000 -0.782486 0.672080 0.000000 +C 6.000000 0.782486 0.672080 0.000000 +H 1.000000 -1.542278 -1.434041 0.000000 +H 1.000000 1.542278 -1.434041 0.000000 +H 1.000000 -1.542278 1.434041 0.000000 +H 1.000000 1.542278 1.434041 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098485 s ] [ CPU TIME: 2.869803 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103128 s ] [ CPU TIME: 3.175822 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035145 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104376 s ] [ CPU TIME: 3.259814 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205428 s ] [ CPU TIME: 10.079351 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206047 s ] [ CPU TIME: 10.122190 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206621 s ] [ CPU TIME: 10.162920 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237025 s ] [ CPU TIME: 12.255116 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238207 s ] [ CPU TIME: 12.338028 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238906 s ] [ CPU TIME: 12.387105 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.0937938690186 MB + Number of AO integrals : 3172943 + cpu time : 100.159715000000 s + wall time : 1.71869206428528 s ( x 58.2767076670315 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.107960 GB ] [ VIRT MEM : 7.016972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.983335 s ] [ CPU TIME: 114.337691 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.987980 s ] [ CPU TIME: 114.654167 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.988367 s ] [ CPU TIME: 114.682304 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.080839 s ] [ CPU TIME: 120.751556 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.081135 s ] [ CPU TIME: 120.772889 s ] <<<<< .. + +* Nuclear repulsion energy 98.83857178004062 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121948 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.101516 s ] [ CPU TIME: 122.215938 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121960 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.103386 s ] [ CPU TIME: 122.347306 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.104463 s ] [ CPU TIME: 122.424113 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.105059 s ] [ CPU TIME: 122.466257 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.105637 s ] [ CPU TIME: 122.507567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.105995 s ] [ CPU TIME: 122.531887 s ] <<<<< .. + + Energy of the guess = -150.055869054000 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1 + 2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2 + 3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3 + 4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4 + 5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5 + 6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0 + 7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1 + 8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0 + 9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1 + 10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0 + 11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1 + 12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0 + 13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1 + 14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.123539 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.166191 s ] [ CPU TIME: 245.125457 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2483677165 + 2 -11.2479170793 + 3 -11.2468017661 + 4 -11.2463486262 + 5 -1.1627511292 + 6 -0.9152664843 + 7 -0.8306437457 + 8 -0.7059744415 + 9 -0.7000124505 + 10 -0.5576512415 + 11 -0.5400608375 + 12 -0.4740103539 + 13 -0.4624020459 + 14 -0.2749995460 + 15 0.0643821995 + 16 0.0827756791 + 17 0.0850529145 + 18 0.0874757801 + 19 0.1019597655 + 20 0.1331429877 + 21 0.1402249997 + 22 0.1638476149 + 23 0.1644249616 + 24 0.1666738166 + 25 0.1720304901 + 26 0.1775587190 + 27 0.1977898143 + 28 0.2192150864 + 29 0.2517733191 + 30 0.2525201305 + 31 0.2904586098 + 32 0.3093548128 + 33 0.3307263801 + 34 0.3494967352 + 35 0.3931865099 + 36 0.4198062719 + 37 0.4296464579 + 38 0.4965783748 + 39 0.5231077287 + 40 0.7714473636 + 41 0.8017429743 + 42 0.8963371916 + 43 0.9043140893 + 44 0.9164275830 + 45 0.9236941198 + 46 0.9629728021 + 47 1.0009063971 + 48 1.0200746714 + 49 1.0568519995 + 50 1.0972768433 + 51 1.1040512351 + 52 1.1647064948 + 53 1.1848213654 + 54 1.2260152390 + 55 1.2510067006 + 56 1.3017527841 + 57 1.4389855177 + 58 1.4996078943 + 59 1.5393847237 + 60 1.5540236587 + 61 1.6452620131 + 62 1.7984020391 + 63 1.8636766486 + 64 1.8869755146 + 65 1.9087871138 + 66 2.0448568801 + 67 2.2135746769 + 68 2.3371046495 + 69 2.3380746979 + 70 2.4020198105 + 71 2.5864681995 + 72 2.6393666640 + 73 2.7240007371 + 74 2.7786932038 + 75 2.8228288406 + 76 2.9004741015 + 77 2.9861870498 + 78 3.0900971850 + 79 3.3073572670 + 80 3.4000349414 +======== ================ + + +.. >>>>> [ RES MEM : 0.123871 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.169585 s ] [ CPU TIME: 245.357249 s ] <<<<< .. + +* SCF energy -153.6462257839661 + +.. >>>>> [ RES MEM : 0.123962 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.254560 s ] [ CPU TIME: 250.898837 s ] <<<<< .. + +Wall time: 0:00:09 + diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..a565c80 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.cis.out @@ -0,0 +1,470 @@ +Date: 14/02/2021 17:22:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.139:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054974 s ] [ CPU TIME: 0.030201 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064225 s ] [ CPU TIME: 0.030739 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130968 s ] [ CPU TIME: 2.678165 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139105 s ] [ CPU TIME: 3.059705 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139772 s ] [ CPU TIME: 3.091017 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143407 s ] [ CPU TIME: 3.261126 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167077 s ] [ CPU TIME: 4.195175 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167657 s ] [ CPU TIME: 4.225825 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176588 s ] [ CPU TIME: 4.667012 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178050 s ] [ CPU TIME: 4.743604 s ] <<<<< .. + + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025131 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208146 s ] [ CPU TIME: 6.305602 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025341 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225481 s ] [ CPU TIME: 7.178548 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025383 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250968 s ] [ CPU TIME: 8.542308 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025394 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254687 s ] [ CPU TIME: 8.731180 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025417 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258850 s ] [ CPU TIME: 8.939250 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263986 s ] [ CPU TIME: 9.210891 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025558 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264578 s ] [ CPU TIME: 9.243720 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027035 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.375889 s ] [ CPU TIME: 14.291611 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027203 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.378449 s ] [ CPU TIME: 14.435638 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027214 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.380939 s ] [ CPU TIME: 14.575549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.027218 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.382940 s ] [ CPU TIME: 14.688462 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 79.0989800000000 s + wall time : 1.47493505477905 s ( x 53.6287884295008 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.076313 GB ] [ VIRT MEM : 5.170460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.741618 s ] [ CPU TIME: 88.482511 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 82.14286 % in 3.73062515258789 s 99.5242614746094 MB + Molecular integrals provided: + Size of MO map 99.5242996215820 MB + Number of MO integrals: 5250411 + cpu time : 297.651578000000 s + wall time : 4.50259399414062 s ( x 66.1066883639395 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.565043 s ] [ CPU TIME: 407.874677 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.101437 GB ] [ VIRT MEM : 7.739166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.600022 s ] [ CPU TIME: 408.434803 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.614657 s ] [ CPU TIME: 409.340149 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102982 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.615568 s ] [ CPU TIME: 409.400827 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.618993 s ] [ CPU TIME: 409.628753 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103207 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.626708 s ] [ CPU TIME: 410.144415 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.630200 s ] [ CPU TIME: 410.381118 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103401 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.631633 s ] [ CPU TIME: 410.477650 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.632841 s ] [ CPU TIME: 410.554428 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.633113 s ] [ CPU TIME: 410.573849 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.633388 s ] [ CPU TIME: 410.593168 s ] <<<<< .. + +* Energy of state 1 -153.5950977684925 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.104279 GB ] [ VIRT MEM : 7.805386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.634430 s ] [ CPU TIME: 410.664674 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.156796 GB ] [ VIRT MEM : 7.866348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.679837 s ] [ CPU TIME: 413.792223 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.157040 GB ] [ VIRT MEM : 7.871574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.681006 s ] [ CPU TIME: 413.874967 s ] <<<<< .. + +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.695047 s ] [ CPU TIME: 414.859767 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.164700 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.696097 s ] [ CPU TIME: 414.934011 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.164944 GB ] [ VIRT MEM : 7.879787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.697117 s ] [ CPU TIME: 414.999608 s ] <<<<< .. + +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.882786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.703482 s ] [ CPU TIME: 415.400083 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 661 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.712958 s ] [ CPU TIME: 416.064037 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.165180 GB ] [ VIRT MEM : 7.885784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.713233 s ] [ CPU TIME: 416.084109 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5950986770 0.000000 0.550E-02 -153.5613921749 0.000000 0.339E-01 -153.6474680502 1.999999 0.248E-01 + 2 -153.5994223339 0.000000 0.282E-03 -153.5801711637 0.000000 0.154E-02 -152.3272517402 0.000109 0.902E+03 + 3 -153.5997454587 0.000000 0.305E-04 -153.5814880212 0.000000 0.101E-03 -152.9657391913 0.001721 0.329E+02 + 4 -153.5998049447 0.000000 0.590E-05 -153.5816980586 0.000000 0.409E-04 -153.1974086628 0.010589 0.235E+01 + 5 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-153.5998161201 0.000000 0.588E-20 -153.5817495480 0.000000 0.194E-20 -153.4441684128 0.000000 0.148E-07 + 13 -153.5998161201 0.000000 0.714E-20 -153.5817495480 0.000000 0.178E-21 -153.4441684191 0.000000 0.677E-07 + 14 -153.5998161201 0.000000 0.956E-22 -153.5817495480 0.000000 0.504E-20 -153.4441684242 0.000000 0.263E-06 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.034426 s ] [ CPU TIME: 580.247729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.175198 GB ] [ VIRT MEM : 7.902077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.034997 s ] [ CPU TIME: 580.288682 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 8 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5944125354290009E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998161201 0.000000 0.141E-21 -153.5817495480 0.000000 0.157E-21 -153.4441684242 0.000000 0.263E-06 + 2 -153.5998161201 0.000000 0.937E-21 -153.5817495480 0.000000 0.654E-21 -153.4441685210 0.000001 0.194E-03 + 3 -153.5998161201 0.000000 0.189E-21 -153.5817495480 0.000000 0.278E-21 -153.4441684267 0.000000 0.448E-06 + 4 -153.5998161201 0.000000 0.789E-21 -153.5817495480 0.000000 0.110E-20 -153.4441684302 0.000000 0.515E-05 + 5 -153.5998161201 0.000000 0.114E-20 -153.5817495480 0.000000 0.792E-22 -153.4441684286 0.000000 0.270E-06 + 6 -153.5998161201 0.000000 0.623E-20 -153.5817495480 0.000000 0.147E-20 -153.4441684295 0.000000 0.878E-07 + 7 -153.5998161201 0.000000 0.462E-20 -153.5817495480 0.000000 0.904E-21 -153.4441684303 0.000000 0.425E-08 + 8 -153.5998161201 0.000000 0.836E-22 -153.5817495480 0.000000 0.673E-20 -153.4441684310 0.000000 0.106E-07 + 9 -153.5998161201 0.000000 0.215E-21 -153.5817495480 0.000000 0.969E-20 -153.4441684317 0.000000 0.214E-08 + 10 -153.5998161201 0.000000 0.346E-23 -153.5817495480 0.000000 0.153E-20 -153.4441684325 0.000000 0.258E-08 + 11 -153.5998161201 0.000000 0.824E-21 -153.5817495480 0.000000 0.744E-21 -153.4441684330 0.000000 0.103E-08 + 12 -153.5998161201 0.000000 0.609E-20 -153.5817495480 0.000000 0.731E-20 -153.4441684335 0.000000 0.382E-09 + 13 -153.5998161201 0.000000 0.984E-20 -153.5817495480 0.000000 0.449E-20 -153.4441684340 0.000000 0.320E-09 + 14 -153.5998161201 0.000000 0.163E-20 -153.5817495480 0.000000 0.151E-19 -153.4441684344 0.000000 0.284E-09 + 1 -153.5998161201 0.000000 0.305E-21 -153.5817495480 0.000000 0.583E-21 -153.4441684344 0.000000 0.284E-09 + 2 -153.5998161201 0.000000 0.269E-21 -153.5817495480 0.000000 0.526E-21 -153.4441684346 0.000000 0.244E-08 + 3 -153.5998161201 0.000000 0.296E-21 -153.5817495480 0.000000 0.322E-20 -153.4441684347 0.000000 0.238E-08 + 4 -153.5998161201 0.000000 0.419E-20 -153.5817495480 0.000000 0.396E-22 -153.4441684347 0.000000 0.239E-08 + 5 -153.5998161201 0.000000 0.156E-20 -153.5817495480 0.000000 0.313E-20 -153.4441684347 0.000000 0.143E-09 + 6 -153.5998161201 0.000000 0.626E-20 -153.5817495480 0.000000 0.313E-21 -153.4441684348 0.000000 0.155E-08 + 7 -153.5998161201 0.000000 0.123E-20 -153.5817495480 0.000000 0.469E-21 -153.4441684348 0.000000 0.901E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.478404 s ] [ CPU TIME: 611.689511 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.179249 GB ] [ VIRT MEM : 7.903332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.478747 s ] [ CPU TIME: 611.714401 s ] <<<<< .. + +* Energy of state 1 -153.5998161201486 +* S^2 of state 1 0.1594397291963604E-25 +* Energy of state 2 -153.5817495479938 +* S^2 of state 2 0.3151638799710718E-24 +* Energy of state 3 -153.4441684347645 +* S^2 of state 3 0.1875923923333371E-09 + N_det = 1321 + ****************************** + Energies of the states: + 1 -153.599816120149 + 2 -153.581749547994 + 3 -153.444168434765 + ****************************** + Excitation energies + 2 1.806657215482232E-002 + 3 0.155647685384025 +* Saved determinants 1321 +Wall time: 0:00:12 + diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..2020b38 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fci.out @@ -0,0 +1,5156 @@ +Date: 13/02/2021 13:33:55 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.139:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015793 s ] [ CPU TIME: 2.329458 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017802 s ] [ CPU TIME: 2.445136 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032384 s ] [ CPU TIME: 3.275198 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074119 s ] [ CPU TIME: 5.639727 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127562 s ] [ CPU TIME: 8.883041 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131358 s ] [ CPU TIME: 9.127880 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135403 s ] [ CPU TIME: 9.374359 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138621 s ] [ CPU TIME: 9.568000 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141781 s ] [ CPU TIME: 9.770272 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142762 s ] [ CPU TIME: 9.833922 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021343 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267358 s ] [ CPU TIME: 13.540965 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021503 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.269866 s ] [ CPU TIME: 13.586049 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021519 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.276841 s ] [ CPU TIME: 14.029435 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279163 s ] [ CPU TIME: 14.179421 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 96.1747420000000 s + wall time : 1.71147704124451 s ( x 56.1940006686074 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073532 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.887110 s ] [ CPU TIME: 106.576997 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 46.42857 % in 2.90836691856384 s 54.2815132141113 MB + Molecular integrals provided: + Size of MO map 54.1701240539551 MB + Number of MO integrals: 2821517 + cpu time : 238.201171000000 s + wall time : 3.48663306236267 s ( x 68.3183939174219 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530411 GB ] [ VIRT MEM : 5.703545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.365099 s ] [ CPU TIME: 345.930583 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530411 GB ] [ VIRT MEM : 5.703545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.381205 s ] [ CPU TIME: 347.071327 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532810 GB ] [ VIRT MEM : 5.705784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.439474 s ] [ CPU TIME: 350.963295 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532810 GB ] [ VIRT MEM : 5.705784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.440080 s ] [ CPU TIME: 351.006815 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532009 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.580665 s ] [ CPU TIME: 360.592231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.532085 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.600585 s ] [ CPU TIME: 361.962756 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532085 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.601255 s ] [ CPU TIME: 362.010487 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532562 GB ] [ VIRT MEM : 5.707932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.602531 s ] [ CPU TIME: 362.101015 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608107 s ] [ CPU TIME: 362.474734 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608726 s ] [ CPU TIME: 362.518369 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.610186 s ] [ CPU TIME: 362.619791 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.610869 s ] [ CPU TIME: 362.667502 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.574238 GB ] [ VIRT MEM : 5.764622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.660377 s ] [ CPU TIME: 366.100045 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.574238 GB ] [ VIRT MEM : 5.764622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.661654 s ] [ CPU TIME: 366.189552 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.576462 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.684775 s ] [ CPU TIME: 366.961147 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.576462 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.685461 s ] [ CPU TIME: 367.011021 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.576691 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698470 s ] [ CPU TIME: 367.931946 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.576691 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.700025 s ] [ CPU TIME: 368.041832 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.140298 s ] [ CPU TIME: 399.404828 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.140931 s ] [ CPU TIME: 399.450848 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.141941 s ] [ CPU TIME: 399.522581 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.142908 s ] [ CPU TIME: 399.591387 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.143182 s ] [ CPU TIME: 399.611604 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.143846 s ] [ CPU TIME: 399.658526 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952442 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.153414 s ] [ CPU TIME: 400.342974 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952442 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.154047 s ] [ CPU TIME: 400.388443 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.154966 s ] [ CPU TIME: 400.446428 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.156052 s ] [ CPU TIME: 400.523771 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.157601 s ] [ CPU TIME: 400.633476 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.158288 s ] [ CPU TIME: 400.682740 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.159235 s ] [ CPU TIME: 400.750236 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.159841 s ] [ CPU TIME: 400.793434 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.160120 s ] [ CPU TIME: 400.814019 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5993895135 0.000000 0.360E-21 -153.5817161341 0.000000 0.375E-21 -153.4408712227 0.000000 0.557E-10 + 2 -153.5993895135 0.000000 0.905E-21 -153.5817161341 0.000000 0.370E-22 -153.4408712227 0.000000 0.416E-08 + 3 -153.5993895135 0.000000 0.351E-21 -153.5817161341 0.000000 0.385E-20 -153.4408712227 0.000000 0.115E-07 + 4 -153.5993895135 0.000000 0.261E-21 -153.5817161341 0.000000 0.242E-20 -153.4408712227 0.000000 0.684E-09 + 5 -153.5993895135 0.000000 0.524E-20 -153.5817161341 0.000000 0.271E-21 -153.4408712227 0.000000 0.192E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.956249 GB ] [ VIRT MEM : 7.730972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.287273 s ] [ CPU TIME: 409.906688 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.956249 GB ] [ VIRT MEM : 7.730972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.288389 s ] [ CPU TIME: 409.986101 s ] <<<<< .. + +* Energy of state 1 -153.5993895134910 +* S^2 of state 1 0.4702416218873936E-28 +* Energy of state 2 -153.5817161341438 +* S^2 of state 2 0.1760884323038697E-23 +* Energy of state 3 -153.4408712227270 +* S^2 of state 3 0.1111945655309084E-11 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.388358 s ] [ CPU TIME: 415.842001 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.123271 2.146361 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.389364 s ] [ CPU TIME: 415.913396 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.391124 s ] [ CPU TIME: 416.038094 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.391863 s ] [ CPU TIME: 416.089902 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.392176 s ] [ CPU TIME: 416.112315 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895134910 +* PT2 Energy denominator -153.5817161341438 +* PT2 Energy denominator -153.4408712227270 + +.. >>>>> [ RES MEM : 0.962505 GB ] [ VIRT MEM : 7.743958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.404656 s ] [ CPU TIME: 416.992549 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 0.962505 GB ] [ VIRT MEM : 7.743958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.404942 s ] [ CPU TIME: 417.013082 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 44 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2502714052796364E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.966431 GB ] [ VIRT MEM : 7.751289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.436876 s ] [ CPU TIME: 418.687283 s ] <<<<< .. + + 43 -154.2677481160 0.00 1.5921994802 0.6647635828 0.7348 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.973553 GB ] [ VIRT MEM : 7.755199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.167849 s ] [ CPU TIME: 470.243857 s ] <<<<< .. + +* Number of generators 333 + +.. >>>>> [ RES MEM : 0.973553 GB ] [ VIRT MEM : 7.755199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.168131 s ] [ CPU TIME: 470.264741 s ] <<<<< .. + +* Number of selectors 333 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 333 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504788678139448E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 332 -154.1772887045 0.00 1.5575530873 0.2831071337 0.9413 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.980343 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.136277 s ] [ CPU TIME: 536.350833 s ] <<<<< .. + +* Number of generators 140 + +.. >>>>> [ RES MEM : 0.980343 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.136565 s ] [ CPU TIME: 536.372328 s ] <<<<< .. + +* Number of selectors 140 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 140 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2503403201699257E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 139 -154.0536313542 0.00 1.5212245859 0.3542223350 0.5205 +========== ================= =========== =============== =============== ================= + n_d = 2288 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.123271 2.146361 + +.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.681685 s ] [ CPU TIME: 573.883762 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.681945 s ] [ CPU TIME: 573.903182 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7081976 1.253196 1.126747 + # Total weight 0.7081976 2.660874 2.418407 +* Correlation ratio 0.1549385952196710E-08 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.59938951 -153.58171613 -153.44087122 +# Excit. (au) 0.00000000 0.01767338 0.15851829 +# Excit. (eV) 0.00000000 0.48091734 4.31350408 +# PT2 -0.66835860 0.00000000 -0.59557257 0.00000000 -0.61276013 0.00000000 +# rPT2 -0.40147358 0.00000000 -0.46416434 0.00000000 -0.45248119 0.00000000 +# +# E+PT2 -154.26774812 0.00000000 -154.17728870 0.00000000 -154.05363135 0.00000000 +# E+rPT2 -154.00086310 0.00000000 -154.04588047 0.00000000 -153.89335241 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09045941 0.00000000 0.21411676 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.46152693 0.00000000 5.82641613 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 1321 + N_states = 3 + N_sop = 661 + + * State 1 + < S^2 > = 4.702416218873936E-029 + E = -153.599389513491 + Variance = 1.59219948016359 + PT norm = 0.815330351921993 + PT2 = -0.668358602517786 + rPT2 = -0.401473584259703 + E+PT2 = -154.267748116009 +/- 0.000000000000000E+000 + E+rPT2 = -154.000863097751 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.760884323038697E-024 + E = -153.581716134144 + Variance = 1.55755308727969 + PT norm = 0.532078127452684 + PT2 = -0.595572570368130 + rPT2 = -0.464164335712506 + E+PT2 = -154.177288704512 +/- 0.000000000000000E+000 + E+rPT2 = -154.045880469856 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 1.111945655309084E-012 + E = -153.440871222727 + Variance = 1.52122458592583 + PT norm = 0.595165804611277 + PT2 = -0.612760131478320 + rPT2 = -0.452481188392162 + E+PT2 = -154.053631354205 +/- 0.000000000000000E+000 + E+rPT2 = -153.893352411119 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.767337934720103E-002 0.480917335408988 + Delta E = 0.158518290764022 4.31350408488198 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.045941149685677E-002 2.46152692618027 + Delta E = 0.214116761803488 5.82641613298717 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -4.501737210560464E-002 -1.22498556811496 + Delta E = 0.107510686631542 2.92551593711027 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.685582 s ] [ CPU TIME: 574.163837 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207021961797 + Vee = 149.654680942844 + Vecp = 0.000000000000000E+000 + T = 153.503131898417 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.048788838158 + Vee = 149.543762017737 + Vecp = 0.000000000000000E+000 + T = 153.473491079233 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -550.867758854543 + Vee = 145.283957617015 + Vecp = 0.000000000000000E+000 + T = 152.693110407756 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.705329 s ] [ CPU TIME: 575.562648 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.708559 s ] [ CPU TIME: 575.779445 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.711362 s ] [ CPU TIME: 575.972999 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.727173 s ] [ CPU TIME: 577.059730 s ] <<<<< .. + +* Number of unique alpha determinants 1102 +* Number of unique beta determinants 1102 + +.. >>>>> [ RES MEM : 0.982456 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.759017 s ] [ CPU TIME: 579.283467 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 3613 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8171629160642624E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5993900339 0.000000 0.726E+00 -153.5817174302 0.000001 0.702E-01 -153.4408715574 0.000000 0.149E+00 + 2 -153.7018405782 0.000218 0.651E-01 -153.6631172747 0.000011 0.607E-02 -153.5468657367 0.000246 0.229E-01 + 3 -153.7203445502 0.000235 0.132E-02 -153.6647327419 0.000001 0.149E-03 -153.5956807889 0.000166 0.161E+00 + 4 -153.7213746175 0.000059 0.350E-04 -153.6648161696 0.000000 0.630E-05 -153.6364019510 0.000255 0.613E-02 + 5 -153.7214107459 0.000013 0.234E-05 -153.6648196239 0.000000 0.181E-06 -153.6415914885 0.000146 0.721E-03 + 6 -153.7214125467 0.000002 0.300E-06 -153.6648197374 0.000000 0.941E-08 -153.6419549549 0.000025 0.275E-04 + 7 -153.7214128269 0.000000 0.160E-07 -153.6648197407 0.000000 0.572E-09 -153.6419677661 0.000001 0.161E-05 + 8 -153.7214128431 0.000000 0.351E-09 -153.6648197408 0.000000 0.443E-10 -153.6419684312 0.000000 0.905E-07 + 9 -153.7214128434 0.000000 0.117E-10 -153.6648197408 0.000000 0.169E-11 -153.6419684574 0.000000 0.261E-08 + 10 -153.7214128434 0.000000 0.298E-12 -153.6648197409 0.000000 0.716E-13 -153.6419684592 0.000000 0.226E-09 + 11 -153.7214128434 0.000000 0.746E-14 -153.6648197409 0.000000 0.150E-13 -153.6419684594 0.000000 0.491E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.988728 GB ] [ VIRT MEM : 7.761497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.335947 s ] [ CPU TIME: 620.128525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.988728 GB ] [ VIRT MEM : 7.761497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.336291 s ] [ CPU TIME: 620.153622 s ] <<<<< .. + +* Energy of state 1 -153.7214128434339 +* S^2 of state 1 0.4301887039953213E-10 +* Energy of state 2 -153.6648197408511 +* S^2 of state 2 0.1906292042998458E-11 +* Energy of state 3 -153.6419684593717 +* S^2 of state 3 0.4491984316928790E-09 +* Saved determinants 3613 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7081976 1.253196 1.126747 + # Total weight 0.7081976 2.074831 1.304761 + +.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.647478 s ] [ CPU TIME: 638.633607 s ] <<<<< .. + +* Number of generators 1625 + +.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.647827 s ] [ CPU TIME: 638.658789 s ] <<<<< .. + +* Number of selectors 1625 +* Number of comb teeth 29 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7214128434339 +* PT2 Energy denominator -153.6648197408511 +* PT2 Energy denominator -153.6419684593717 + +.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.663517 s ] [ CPU TIME: 639.765236 s ] <<<<< .. + +* Number of generators 1177 + +.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.663813 s ] [ CPU TIME: 639.786463 s ] <<<<< .. + +* Number of selectors 1177 +* Number of comb teeth 22 +* pt2_n_tasks_max 1 +* Number of tasks 1177 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5058673318475485E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1915980368 0.574E-04 1.4104709203 0.1859362564 4.1451 + 882 -154.1914569739 0.00 1.4102643006 0.1858775935 4.2841 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.043053 GB ] [ VIRT MEM : 7.804379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.987275 s ] [ CPU TIME: 940.293608 s ] <<<<< .. + +* Number of generators 1493 + +.. >>>>> [ RES MEM : 1.043053 GB ] [ VIRT MEM : 7.804379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.987560 s ] [ CPU TIME: 940.314765 s ] <<<<< .. + +* Number of selectors 1493 +* Number of comb teeth 35 +* pt2_n_tasks_max 1 +* Number of tasks 1493 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5060980509966612E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1247234779 0.383E-03 1.3697480882 0.1835276017 1.3406 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.043144 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.664264 s ] [ CPU TIME: 1056.265536 s ] <<<<< .. + +* Number of generators 1300 + +.. >>>>> [ RES MEM : 1.043144 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.664549 s ] [ CPU TIME: 1056.286561 s ] <<<<< .. + +* Number of selectors 1300 +* Number of comb teeth 9 +* pt2_n_tasks_max 1 +* Number of tasks 1300 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5059517547488213E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1555445004 0.287E-03 1.4778155253 0.2171074201 4.5615 + 1093 -154.1556255657 0.00 1.4779865328 0.2171391513 4.7258 +========== ================= =========== =============== =============== ================= + n_d = 6257 + Using pt2-matching weight in selection + # PT2 weight 0.7081976 1.253196 1.126747 + # Total weight 0.7081976 2.074831 1.304761 + +.. >>>>> [ RES MEM : 1.043404 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.430973 s ] [ CPU TIME: 1387.146580 s ] <<<<< .. + +* Number of generators 1625 + +.. >>>>> [ RES MEM : 1.043404 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.431254 s ] [ CPU TIME: 1387.167366 s ] <<<<< .. + +* Number of selectors 1625 +* Number of comb teeth 29 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6673003 1.093784 1.370083 + # Total weight 0.6673003 1.810904 1.586542 +* Correlation ratio 0.2353883708641135 + +Summary at N_det = 3613 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.72141284 -153.66481974 -153.64196846 +# Excit. (au) 0.00000000 0.05659310 0.07944438 +# Excit. (eV) 0.00000000 1.53997736 2.16179265 +# PT2 -0.47004413 0.00000000 -0.46001623 0.00004457 -0.51365711 0.00000000 +# rPT2 -0.39636817 0.00000000 -0.38866611 0.00003766 -0.42202003 0.00000000 +# +# E+PT2 -154.19145697 0.00000000 -154.12483597 0.00004457 -154.15562557 0.00000000 +# E+rPT2 -154.11778101 0.00000000 -154.05348585 0.00003766 -154.06398849 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.06662101 0.00004457 0.03583141 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.81285066 0.00121278 0.97502266 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 3613 + N_states = 3 + N_sop = 1054 + + * State 1 + < S^2 > = 4.301887039953213E-011 + E = -153.721412843434 + Variance = 1.41026430060642 + PT norm = 0.431135238029905 + PT2 = -0.470044130445201 + rPT2 = -0.396368169053069 + E+PT2 = -154.191456973879 +/- 0.000000000000000E+000 + E+rPT2 = -154.117781012487 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.906292042998458E-012 + E = -153.664819740851 + Variance = 1.36988003573885 + PT norm = 0.428458727804118 + PT2 = -0.460016225651360 + rPT2 = -0.388666112753888 + E+PT2 = -154.124835966502 +/- 4.456889480465730E-005 + E+rPT2 = -154.053485853605 +/- 3.765610456225852E-005 + + * State 3 + < S^2 > = 4.491984316928790E-010 + E = -153.641968459372 + Variance = 1.47798653275909 + PT norm = 0.465981921654515 + PT2 = -0.513657106354532 + rPT2 = -0.422020034276424 + E+PT2 = -154.155625565726 +/- 0.000000000000000E+000 + E+rPT2 = -154.063988493648 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.659310258278083E-002 1.53997736154228 + Delta E = 7.944438406221366E-002 2.16179264564130 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.662100737662202E-002 1.81285065636877 + Delta E = 3.583140815288288E-002 0.975022659464693 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.429515888194715E-002 1.74956107045258 + Delta E = 5.379251883886127E-002 1.46376956645929 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.620271176243 + Vee = 149.713523016921 + Vecp = 0.000000000000000E+000 + T = 153.735515708844 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.806719911063 + Vee = 149.190260751514 + Vecp = 0.000000000000000E+000 + T = 153.501819811653 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.184292742860 + Vee = 149.471009569416 + Vecp = 0.000000000000000E+000 + T = 153.621495107027 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -163.19491537 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4642 -154.09263850 9.10227688 247.68566642 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4525 -156.42804355 6.76687182 184.13603319 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1973 +* Number of unique beta determinants 1973 + +.. >>>>> [ RES MEM : 1.044266 GB ] [ VIRT MEM : 7.803268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.517227 s ] [ CPU TIME: 1393.176671 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 8707 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1750037819147110E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7204625737 0.000773 0.382E-01 -153.6586312312 0.005165 0.473E-01 -153.6415673077 0.000348 0.689E-01 + 2 -153.7929071701 0.000061 0.696E-02 -153.7381789425 0.000255 0.532E-02 -153.7303079184 0.000030 0.164E-01 + 3 -153.7959009594 0.000015 0.227E-03 -153.7396080936 0.000048 0.202E-03 -153.7341312104 0.000012 0.654E-03 + 4 -153.7961435547 0.000001 0.113E-04 -153.7397378411 0.000068 0.693E-05 -153.7346380453 0.000003 0.568E-04 + 5 -153.7961578153 0.000000 0.490E-06 -153.7397446056 0.000084 0.512E-05 -153.7346913804 0.000001 0.251E-05 + 6 -153.7961584713 0.000000 0.153E-07 -153.7397416300 0.000038 0.121E-04 -153.7346942696 0.000000 0.988E-07 + 7 -153.7961584900 0.000000 0.415E-09 -153.7397411521 0.000004 0.181E-05 -153.7346943812 0.000000 0.639E-08 + 8 -153.7961584905 0.000000 0.220E-10 -153.7397425650 0.000000 0.134E-06 -153.7346943881 0.000000 0.949E-09 + 9 -153.7961584905 0.000000 0.109E-11 -153.7397426900 0.000000 0.487E-08 -153.7346943892 0.000000 0.682E-10 + 10 -153.7961584905 0.000000 0.436E-13 -153.7397426950 0.000000 0.212E-09 -153.7346943893 -0.000000 0.317E-11 + 11 -153.7961584905 0.000000 0.184E-14 -153.7397426953 0.000000 0.135E-10 -153.7346943893 -0.000000 0.142E-12 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.057018 GB ] [ VIRT MEM : 7.823132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.868550 s ] [ CPU TIME: 1418.349579 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.869398 s ] [ CPU TIME: 1418.411111 s ] <<<<< .. + +* Energy of state 1 -153.7961584904828 +* S^2 of state 1 0.2491894551361805E-10 +* Energy of state 2 -153.7397426952662 +* S^2 of state 2 0.1288298029431219E-10 +* Energy of state 3 -153.7346943892798 +* S^2 of state 3 -0.8471920189442399E-11 +* Saved determinants 8707 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6673003 1.093784 1.370083 + # Total weight 0.7246028 1.314864 1.370083 + +.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.392284 s ] [ CPU TIME: 1445.305435 s ] <<<<< .. + +* Number of generators 6665 + +.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.392583 s ] [ CPU TIME: 1445.327408 s ] <<<<< .. + +* Number of selectors 6665 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7961584904828 +* PT2 Energy denominator -153.7397426952662 +* PT2 Energy denominator -153.7346943892798 + +.. >>>>> [ RES MEM : 1.053455 GB ] [ VIRT MEM : 7.818031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.410597 s ] [ CPU TIME: 1446.599640 s ] <<<<< .. + +* Number of generators 5301 + +.. >>>>> [ RES MEM : 1.053455 GB ] [ VIRT MEM : 7.818031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.410900 s ] [ CPU TIME: 1446.621206 s ] <<<<< .. + +* Number of selectors 5301 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* Number of tasks 5301 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1075083995983005 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1717790774 0.108E-02 1.2499077467 0.1297595777 5.0679 + 191 -154.1715741356 0.513E-05 1.2489073720 0.1297185305 6.0727 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.234749 GB ] [ VIRT MEM : 7.977337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.747451 s ] [ CPU TIME: 1884.158003 s ] <<<<< .. + +* Number of generators 6333 + +.. >>>>> [ RES MEM : 1.234749 GB ] [ VIRT MEM : 7.977337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.747769 s ] [ CPU TIME: 1884.180665 s ] <<<<< .. + +* Number of selectors 6333 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 6333 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1075830195471644 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1028576571 0.677E-03 1.1937229411 0.1287833898 3.2409 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.235252 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.628518 s ] [ CPU TIME: 2154.809691 s ] <<<<< .. + +* Number of generators 5494 + +.. >>>>> [ RES MEM : 1.235252 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.628833 s ] [ CPU TIME: 2154.832747 s ] <<<<< .. + +* Number of selectors 5494 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* Number of tasks 5494 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1075223139673471 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1241607389 0.404E-03 1.2590174484 0.1406251962 5.6448 +========== ================= =========== =============== =============== ================= + n_d = 15080 + Using pt2-matching weight in selection + # PT2 weight 0.6673003 1.093784 1.370083 + # Total weight 0.7246028 1.314864 1.370083 + +.. >>>>> [ RES MEM : 1.235584 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.537909 s ] [ CPU TIME: 2564.342597 s ] <<<<< .. + +* Number of generators 6665 + +.. >>>>> [ RES MEM : 1.235584 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.538216 s ] [ CPU TIME: 2564.365737 s ] <<<<< .. + +* Number of selectors 6665 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6712244 0.9674610 1.539922 + # Total weight 0.7288638 1.163007 1.539922 +* Correlation ratio 0.3719087599519891 + +Summary at N_det = 8707 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.79615849 -153.73974270 -153.73469439 +# Excit. (au) 0.00000000 0.05641580 0.06146410 +# Excit. (eV) 0.00000000 1.53515258 1.67252404 +# PT2 -0.37541632 0.00000351 -0.36306022 0.00013380 -0.38955425 0.00000674 +# rPT2 -0.33230965 0.00000310 -0.32164262 0.00011854 -0.34151752 0.00000591 +# +# E+PT2 -154.17157481 0.00000351 -154.10280291 0.00013380 -154.12424864 0.00000674 +# E+rPT2 -154.12846814 0.00000310 -154.06138531 0.00011854 -154.07621191 0.00000591 +# Excit. (au) 0.00000000 0.00000496 0.06877190 0.00013385 0.04732617 0.00000760 +# Excit. (eV) 0.00000000 0.00013490 1.87137937 0.00364220 1.28781116 0.00020683 +# ============ ============================= ============================= ============================= + + N_det = 8707 + N_states = 3 + N_sop = 1879 + + * State 1 + < S^2 > = 2.491894551361805E-011 + E = -153.796158490483 + Variance = 1.24892377380339 + PT norm = 0.360164353381963 + PT2 = -0.375416317242429 + rPT2 = -0.332309653497675 + E+PT2 = -154.171574807725 +/- 3.505429145416588E-006 + E+rPT2 = -154.128468143980 +/- 3.102923051482062E-006 + + * State 2 + < S^2 > = 1.288298029431219E-011 + E = -153.739742695266 + Variance = 1.19323039291091 + PT norm = 0.358843975358788 + PT2 = -0.363060215473198 + rPT2 = -0.321642617671993 + E+PT2 = -154.102802910739 +/- 1.338026002411109E-004 + E+rPT2 = -154.061385312938 +/- 1.185385144356232E-004 + + * State 3 + < S^2 > = -8.471920189442399E-012 + E = -153.734694389280 + Variance = 1.25887025735599 + PT norm = 0.375042290409003 + PT2 = -0.389554249397178 + rPT2 = -0.341517515923120 + E+PT2 = -154.124248638677 +/- 6.744237398760683E-006 + E+rPT2 = -154.076211905203 +/- 5.912591652599844E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.641579521656581E-002 1.53515258047278 + Delta E = 6.146410120291534E-002 1.67252403703403 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.877189698579672E-002 1.87137936665569 + Delta E = 4.732616904816606E-002 1.28781115748324 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.708283104225643E-002 1.82541752331269 + Delta E = 5.225623877745988E-002 1.42196524035636 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.640472659040 + Vee = 149.585187807194 + Vecp = 0.000000000000000E+000 + T = 153.809306754319 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.753611697796 + Vee = 149.012063982559 + Vecp = 0.000000000000000E+000 + T = 153.551985412926 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.323042676067 + Vee = 149.407679685081 + Vecp = 0.000000000000000E+000 + T = 153.730848994661 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3964 -154.18390866 + -0.4015 -154.50955129 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3887 -154.09929445 0.08461421 2.30247078 + -0.4642 -154.09610780 0.41344349 11.25037482 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4220 -154.12806754 0.05584112 1.51951480 + -0.4525 -154.55528009 -0.04572881 -1.24434469 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3725 +* Number of unique beta determinants 3725 + +.. >>>>> [ RES MEM : 1.234985 GB ] [ VIRT MEM : 7.974689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.678353 s ] [ CPU TIME: 2574.384103 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 20999 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3897774964570999E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7892426713 0.003840 0.464E-01 -153.7288646332 0.004091 0.539E-01 -153.7193479002 0.010739 0.339E-01 + 2 -153.9047788978 0.000070 0.602E-02 -153.8323783558 0.000142 0.820E-02 -153.7873777687 0.000243 0.352E-02 + 3 -153.9079054081 0.000008 0.255E-03 -153.8351956178 0.000021 0.404E-03 -153.7884651900 0.000031 0.188E-03 + 4 -153.9082299261 0.000000 0.145E-04 -153.8356903682 0.000001 0.466E-04 -153.7885964557 0.000002 0.562E-05 + 5 -153.9082512766 0.000000 0.773E-06 -153.8357438141 0.000000 0.359E-05 -153.7886033945 0.000001 0.520E-06 + 6 -153.9082523680 0.000000 0.354E-07 -153.8357482562 0.000000 0.180E-06 -153.7886038441 0.000001 0.529E-07 + 7 -153.9082524189 0.000000 0.137E-08 -153.8357485051 0.000000 0.892E-08 -153.7886038465 0.000000 0.132E-06 + 8 -153.9082524209 0.000000 0.596E-10 -153.8357485156 0.000000 0.385E-09 -153.7886038480 0.000000 0.354E-08 + 9 -153.9082524210 -0.000000 0.456E-11 -153.8357485161 0.000000 0.252E-10 -153.7886038504 0.000000 0.193E-09 + 10 -153.9082524210 -0.000000 0.267E-12 -153.8357485162 -0.000000 0.165E-11 -153.7886038506 -0.000000 0.145E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.274368 GB ] [ VIRT MEM : 8.345909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.455300 s ] [ CPU TIME: 2630.138967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.457205 s ] [ CPU TIME: 2630.276352 s ] <<<<< .. + +* Energy of state 1 -153.9082524210283 +* S^2 of state 1 -0.2784794467139167E-10 +* Energy of state 2 -153.8357485161517 +* S^2 of state 2 -0.5571343693203241E-10 +* Energy of state 3 -153.7886038506205 +* S^2 of state 3 -0.1128833298435640E-10 +* Saved determinants 20999 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6712244 0.9674610 1.539922 + # Total weight 0.6712244 1.020943 2.361779 + +.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.169426 s ] [ CPU TIME: 2662.229101 s ] <<<<< .. + +* Number of generators 18884 + +.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.169783 s ] [ CPU TIME: 2662.253948 s ] <<<<< .. + +* Number of selectors 18884 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9082524210283 +* PT2 Energy denominator -153.8357485161517 +* PT2 Energy denominator -153.7886038506205 + +.. >>>>> [ RES MEM : 1.262016 GB ] [ VIRT MEM : 8.328178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.192826 s ] [ CPU TIME: 2663.884722 s ] <<<<< .. + +* Number of generators 15108 + +.. >>>>> [ RES MEM : 1.262016 GB ] [ VIRT MEM : 8.328178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.193145 s ] [ CPU TIME: 2663.909030 s ] <<<<< .. + +* Number of selectors 15108 +* Number of comb teeth 84 +* pt2_n_tasks_max 2 +* Number of tasks 15443 +* Number of fragmented tasks 335 +* Number of threads for PT2 72 +* Memory (Gb) 0.2448912231624126 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1617000253 0.591E-03 0.9601606005 0.0764978548 5.0686 + 20 -154.1613488822 0.234E-03 0.9570942012 0.0764569319 6.1709 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.642582 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.324595 s ] [ CPU TIME: 3162.894630 s ] <<<<< .. + +* Number of generators 15884 + +.. >>>>> [ RES MEM : 1.642582 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.324939 s ] [ CPU TIME: 3162.919181 s ] <<<<< .. + +* Number of selectors 15884 +* Number of comb teeth 84 +* pt2_n_tasks_max 2 +* Number of tasks 16152 +* Number of fragmented tasks 268 +* Number of threads for PT2 72 +* Memory (Gb) 0.2449469293653965 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1102748822 0.209E-03 1.0056352456 0.0862788411 4.8738 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.644516 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.794474 s ] [ CPU TIME: 3546.501924 s ] <<<<< .. + +* Number of generators 15914 + +.. >>>>> [ RES MEM : 1.644516 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.794806 s ] [ CPU TIME: 3546.526116 s ] <<<<< .. + +* Number of selectors 15914 +* Number of comb teeth 83 +* pt2_n_tasks_max 2 +* Number of tasks 16161 +* Number of fragmented tasks 247 +* Number of threads for PT2 72 +* Memory (Gb) 0.2449490531533957 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0957473661 0.702E-03 1.0726583242 0.1017423286 3.0266 + 8 -154.0968472368 0.471E-03 1.0773483135 0.1020220201 4.1158 +========== ================= =========== =============== =============== ================= + n_d = 36371 + Using pt2-matching weight in selection + # PT2 weight 0.6712244 0.9674610 1.539922 + # Total weight 0.6712244 1.020943 2.361779 + +.. >>>>> [ RES MEM : 1.642696 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.799525 s ] [ CPU TIME: 3898.941901 s ] <<<<< .. + +* Number of generators 18884 + +.. >>>>> [ RES MEM : 1.642696 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.799875 s ] [ CPU TIME: 3898.967173 s ] <<<<< .. + +* Number of selectors 18884 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.6863163 0.7355140 1.981001 + # Total weight 0.6863163 0.7761740 3.038263 +* Correlation ratio 0.5677377824471327 + +Summary at N_det = 20999 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.90825242 -153.83574852 -153.78860385 +# Excit. (au) 0.00000000 0.07250390 0.11964857 +# Excit. (eV) 0.00000000 1.97293251 3.25580471 +# PT2 -0.25314026 0.00021223 -0.27450339 0.00026057 -0.30805495 0.00033676 +# rPT2 -0.23516097 0.00019715 -0.25270839 0.00023988 -0.27954315 0.00030559 +# +# E+PT2 -154.16139268 0.00021223 -154.11025191 0.00026057 -154.09665880 0.00033676 +# E+rPT2 -154.14341339 0.00019715 -154.08845691 0.00023988 -154.06814700 0.00030559 +# Excit. (au) 0.00000000 0.00030013 0.05114077 0.00033606 0.06473388 0.00039806 +# Excit. (eV) 0.00000000 0.00816701 1.39161179 0.00914472 1.76149920 0.01083164 +# ============ ============================= ============================= ============================= + + N_det = 20999 + N_states = 3 + N_sop = 3902 + + * State 1 + < S^2 > = -2.784794467139167E-011 + E = -153.908252421028 + Variance = 0.957542991255065 + PT norm = 0.276505431622180 + PT2 = -0.253140257785823 + rPT2 = -0.235160966432958 + E+PT2 = -154.161392678814 +/- 2.122254618120898E-004 + E+rPT2 = -154.143413387461 +/- 1.971521445776407E-004 + + * State 2 + < S^2 > = -5.571343693203241E-011 + E = -153.835748516152 + Variance = 1.00594146442119 + PT norm = 0.293676099025330 + PT2 = -0.274503392019271 + rPT2 = -0.252708392186889 + E+PT2 = -154.110251908171 +/- 2.605726396908030E-004 + E+rPT2 = -154.088456908339 +/- 2.398837126920958E-004 + + * State 3 + < S^2 > = -1.128833298435640E-011 + E = -153.788603850620 + Variance = 1.07616834516805 + PT norm = 0.319365432342298 + PT2 = -0.308054951284082 + rPT2 = -0.279543149224645 + E+PT2 = -154.096658801905 +/- 3.367614153029313E-004 + E+rPT2 = -154.068146999845 +/- 3.055927073358956E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.250390487661207E-002 1.97293251364116 + Delta E = 0.119648570407833 3.25580470693300 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.114077064316452E-002 1.39161179451331 + Delta E = 6.473387690957416E-002 1.76149920071603 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.495647912269419E-002 1.49544255141739 + Delta E = 7.526638761615345E-002 2.04810352718158 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.780220246123 + Vee = 149.504961879646 + Vecp = 0.000000000000000E+000 + T = 153.917186338403 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.080325021191 + Vee = 149.044787591958 + Vecp = 0.000000000000000E+000 + T = 153.749969306037 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -555.820422777843 + Vee = 148.957238307946 + Vecp = 0.000000000000000E+000 + T = 153.624761012232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3323 -154.17959028 + -0.3964 -154.18083691 + -0.4015 -154.28441291 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3216 -154.18769962 -0.00810934 -0.22066634 + -0.3887 -154.15055174 0.03028516 0.82410162 + -0.4642 -154.13092976 0.15348314 4.17649069 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3415 -154.03176923 0.14782105 4.02241721 + -0.4220 -154.08167460 0.09916231 2.69834482 + -0.4525 -154.31327663 -0.02886372 -0.78542223 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7576 +* Number of unique beta determinants 7576 + +.. >>>>> [ RES MEM : 1.648106 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.078627 s ] [ CPU TIME: 3918.688470 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 46562 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8425593748688698E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8617094946 0.020194 0.278E-01 -153.7973400463 0.020685 0.327E-01 -153.7253397580 0.038723 0.781E-01 + 2 -153.9314561200 0.000313 0.138E-02 -153.8900241684 0.001153 0.837E-02 -153.8708886897 0.000227 0.161E-02 + 3 -153.9324127787 0.000047 0.146E-03 -153.8945365680 0.000117 0.325E-03 -153.8719650635 0.000024 0.230E-03 + 4 -153.9325392899 0.000007 0.530E-05 -153.8949042892 0.000035 0.162E-04 -153.8721232729 0.000004 0.133E-04 + 5 -153.9325469325 0.000001 0.289E-06 -153.8949257778 0.000030 0.236E-05 -153.8721386197 0.000002 0.110E-05 + 6 -153.9325473291 0.000000 0.323E-07 -153.8949263031 0.000015 0.289E-05 -153.8721399705 0.000001 0.336E-06 + 7 -153.9325473626 0.000000 0.302E-08 -153.8949261700 0.000001 0.280E-06 -153.8721400420 0.000000 0.333E-07 + 8 -153.9325473665 0.000000 0.175E-09 -153.8949263330 0.000000 0.133E-07 -153.8721400584 0.000000 0.142E-08 + 9 -153.9325473667 0.000000 0.718E-11 -153.8949263486 0.000000 0.707E-09 -153.8721400600 0.000000 0.704E-10 + 10 -153.9325473667 0.000000 0.333E-12 -153.8949263497 0.000000 0.551E-10 -153.8721400601 0.000000 0.523E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.706810 GB ] [ VIRT MEM : 8.692669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.189465 s ] [ CPU TIME: 4070.212397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.684025 GB ] [ VIRT MEM : 8.660923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.192826 s ] [ CPU TIME: 4070.454179 s ] <<<<< .. + +* Energy of state 1 -153.9325473667440 +* S^2 of state 1 0.2219913163848729E-10 +* Energy of state 2 -153.8949263496615 +* S^2 of state 2 0.3379160710207717E-10 +* Energy of state 3 -153.8721400601282 +* S^2 of state 3 0.2937013938763139E-10 +* Saved determinants 46562 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6863163 0.7355140 1.981001 + # Total weight 0.6863163 0.8196656 2.074261 + +.. >>>>> [ RES MEM : 1.665512 GB ] [ VIRT MEM : 8.639923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.350528 s ] [ CPU TIME: 4115.152027 s ] <<<<< .. + +* Number of generators 44045 + +.. >>>>> [ RES MEM : 1.665512 GB ] [ VIRT MEM : 8.639923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.350937 s ] [ CPU TIME: 4115.181967 s ] <<<<< .. + +* Number of selectors 44045 +* Number of comb teeth 95 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -153.9325473667440 +* PT2 Energy denominator -153.8949263496615 +* PT2 Energy denominator -153.8721400601282 + +.. >>>>> [ RES MEM : 1.681622 GB ] [ VIRT MEM : 8.654575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.389373 s ] [ CPU TIME: 4117.941318 s ] <<<<< .. + +* Number of generators 34697 + +.. >>>>> [ RES MEM : 1.681622 GB ] [ VIRT MEM : 8.654575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.389722 s ] [ CPU TIME: 4117.967335 s ] <<<<< .. + +* Number of selectors 34697 +* Number of comb teeth 89 +* pt2_n_tasks_max 4 +* Number of tasks 39805 +* Number of fragmented tasks 4234 +* Number of threads for PT2 72 +* Memory (Gb) 0.5305353670939803 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1635738016 0.128E-02 0.9010389025 0.0676276894 2.9607 + 6 -154.1634487946 0.524E-03 0.9002838543 0.0676199671 4.1971 + 9 -154.1633244775 0.394E-03 0.8994730141 0.0676035266 5.4646 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.366741 GB ] [ VIRT MEM : 9.186272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.893719 s ] [ CPU TIME: 4570.038929 s ] <<<<< .. + +* Number of generators 40378 + +.. >>>>> [ RES MEM : 2.366741 GB ] [ VIRT MEM : 9.186272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.894113 s ] [ CPU TIME: 4570.067062 s ] <<<<< .. + +* Number of selectors 40378 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46525 +* Number of fragmented tasks 5040 +* Number of threads for PT2 72 +* Memory (Gb) 0.5309835525602102 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0935141799 0.104E-02 0.7898697745 0.0573823156 3.6406 + 5 -154.0926987545 0.794E-03 0.7857590111 0.0572294325 5.3215 + 7 -154.0932516517 0.657E-03 0.7897200965 0.0572934706 6.5999 + 9 -154.0931384683 0.522E-03 0.7900822665 0.0572340979 7.9925 + 15 -154.0932801161 0.294E-03 0.7907818689 0.0572617970 9.2314 + 19 -154.0932321841 0.257E-03 0.7902278896 0.0572681309 10.2877 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.247787 GB ] [ VIRT MEM : 9.092400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.615783 s ] [ CPU TIME: 5326.222939 s ] <<<<< .. + +* Number of generators 32695 + +.. >>>>> [ RES MEM : 2.247787 GB ] [ VIRT MEM : 9.092400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.616142 s ] [ CPU TIME: 5326.250205 s ] <<<<< .. + +* Number of selectors 32695 +* Number of comb teeth 97 +* pt2_n_tasks_max 4 +* Number of tasks 37417 +* Number of fragmented tasks 4052 +* Number of threads for PT2 72 +* Memory (Gb) 0.5303918892517686 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1062780660 0.904E-03 0.8958195153 0.0703972343 3.0562 + 5 -154.1063695107 0.714E-03 0.8976997164 0.0703298416 4.2774 + 8 -154.1064544460 0.503E-03 0.8987974427 0.0703142793 5.4812 + 12 -154.1063870423 0.347E-03 0.8977003746 0.0703325938 6.7401 + 15 -154.1064768209 0.333E-03 0.8982517736 0.0703505623 7.7560 +========== ================= =========== =============== =============== ================= + n_d = 80647 + Using pt2-matching weight in selection + # PT2 weight 0.6863163 0.7355140 1.981001 + # Total weight 0.6863163 0.8196656 2.074261 + +.. >>>>> [ RES MEM : 2.286884 GB ] [ VIRT MEM : 9.100521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.558171 s ] [ CPU TIME: 5885.692449 s ] <<<<< .. + +* Number of generators 44045 + +.. >>>>> [ RES MEM : 2.286884 GB ] [ VIRT MEM : 9.100521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.558565 s ] [ CPU TIME: 5885.721898 s ] <<<<< .. + +* Number of selectors 44045 +* Number of comb teeth 95 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.8575542 0.5742018 2.030832 + # Total weight 0.8575542 0.6398973 2.126437 +* Correlation ratio 0.6067479244883781 + +Summary at N_det = 46562 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.93254737 -153.89492635 -153.87214006 +# Excit. (au) 0.00000000 0.03762102 0.06040731 +# Excit. (eV) 0.00000000 1.02372042 1.64376718 +# PT2 -0.23051687 0.00034740 -0.19830583 0.00025745 -0.23428926 0.00028739 +# rPT2 -0.21592990 0.00032542 -0.18756437 0.00024350 -0.21889228 0.00026851 +# +# E+PT2 -154.16306424 0.00034740 -154.09323218 0.00025745 -154.10642932 0.00028739 +# E+rPT2 -154.14847726 0.00032542 -154.08249072 0.00024350 -154.09103234 0.00026851 +# Excit. (au) 0.00000000 0.00049130 0.06983206 0.00043240 0.05663492 0.00045087 +# Excit. (eV) 0.00000000 0.01336892 1.90022776 0.01176610 1.54111530 0.01226876 +# ============ ============================= ============================= ============================= + + N_det = 46562 + N_states = 3 + N_sop = 6563 + + * State 1 + < S^2 > = 2.219913163848729E-011 + E = -153.932547366744 + Variance = 0.897913605512557 + PT norm = 0.259911938029109 + PT2 = -0.230516872979469 + rPT2 = -0.215929898103597 + E+PT2 = -154.163064239723 +/- 3.474005527333229E-004 + E+rPT2 = -154.148477264848 +/- 3.254172459623854E-004 + + * State 2 + < S^2 > = 3.379160710207717E-011 + E = -153.894926349662 + Variance = 0.790227889629461 + PT norm = 0.239307607333602 + PT2 = -0.198305834482810 + rPT2 = -0.187564373390126 + E+PT2 = -154.093232184144 +/- 2.574471391213812E-004 + E+rPT2 = -154.082490723052 +/- 2.435022219911954E-004 + + * State 3 + < S^2 > = 2.937013938763139E-011 + E = -153.872140060128 + Variance = 0.898036682580637 + PT norm = 0.265217734911442 + PT2 = -0.234289258674289 + rPT2 = -0.218892278013342 + E+PT2 = -154.106429318803 +/- 2.873937009173578E-004 + E+rPT2 = -154.091032338142 +/- 2.685068117780900E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.762101708247201E-002 1.02372041788057 + Delta E = 6.040730661578664E-002 1.64376718035528 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.983205557913069E-002 1.90022776264159 + Delta E = 5.663492092096678E-002 1.54111529692954 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.598654179595087E-002 1.79558596179787 + Delta E = 5.744492670606860E-002 1.56315668562970 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.618412606654 + Vee = 149.335185612586 + Vecp = 0.000000000000000E+000 + T = 153.900860020280 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.972310505472 + Vee = 148.882861495890 + Vecp = 0.000000000000000E+000 + T = 153.744703052876 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.192552187502 + Vee = 149.067534633323 + Vecp = 0.000000000000000E+000 + T = 153.803057887006 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2352 -154.20533539 + -0.3323 -154.18348484 + -0.3964 -154.18334878 + -0.4015 -154.26241728 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2527 -154.06531273 0.14002267 3.81021232 + -0.3216 -154.11800119 0.06548365 1.78190168 + -0.3887 -154.12053813 0.06281064 1.70916530 + -0.4642 -154.11708440 0.14533288 3.95471067 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2795 -154.17362676 0.03170863 0.86283608 + -0.3415 -154.11204699 0.07143785 1.94392380 + -0.4220 -154.10888648 0.07446230 2.02622316 + -0.4525 -154.24188214 0.02053514 0.55878984 + =========== =================== =================== =================== + +* Number of unique alpha determinants 14224 +* Number of unique beta determinants 14224 + +.. >>>>> [ RES MEM : 2.259190 GB ] [ VIRT MEM : 9.067539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.277271 s ] [ CPU TIME: 5937.277400 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 99409 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1739810295403004 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8882114309 0.027513 0.635E-01 -153.8109907610 0.031762 0.753E-01 -153.8049772186 0.047730 0.474E-01 + 2 -154.0477999054 0.001852 0.660E-02 -153.9849055420 0.000781 0.840E-02 -153.9166439441 0.001022 0.383E-02 + 3 -154.0528847034 0.000324 0.288E-03 -153.9902616058 0.000082 0.441E-03 -153.9188487872 0.000144 0.281E-03 + 4 -154.0533395866 0.000024 0.154E-04 -153.9908484904 0.000008 0.388E-04 -153.9190853311 0.000093 0.795E-05 + 5 -154.0533666415 0.000002 0.111E-05 -153.9909048725 0.000002 0.387E-05 -153.9190985932 0.000095 0.268E-05 + 6 -154.0533685246 0.000000 0.619E-07 -153.9909110669 0.000000 0.254E-06 -153.9190980204 0.000086 0.368E-05 + 7 -154.0533686337 0.000000 0.369E-08 -153.9909114973 0.000000 0.150E-07 -153.9190955147 0.000019 0.316E-05 + 8 -154.0533686399 0.000000 0.205E-09 -153.9909115230 0.000000 0.710E-09 -153.9190964641 0.000000 0.188E-06 + 9 -154.0533686403 0.000000 0.130E-10 -153.9909115242 0.000000 0.350E-10 -153.9190966960 0.000000 0.116E-07 + 10 -154.0533686403 0.000000 0.602E-12 -153.9909115243 0.000000 0.219E-11 -153.9190967140 0.000000 0.836E-09 + 11 -154.0533686403 0.000000 0.280E-13 -153.9909115243 0.000000 0.125E-12 -153.9190967153 0.000000 0.577E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.372971 GB ] [ VIRT MEM : 9.194908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.019138 s ] [ CPU TIME: 6421.466234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.319733 GB ] [ VIRT MEM : 9.127518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.026931 s ] [ CPU TIME: 6422.026842 s ] <<<<< .. + +* Energy of state 1 -154.0533686403327 +* S^2 of state 1 0.3920254908556143E-09 +* Energy of state 2 -153.9909115242935 +* S^2 of state 2 0.7096497319018157E-10 +* Energy of state 3 -153.9190967153073 +* S^2 of state 3 0.1074625016992019E-09 +* Saved determinants 99409 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8575542 0.5742018 2.030832 + # Total weight 0.8575542 0.5968008 2.629978 + +.. >>>>> [ RES MEM : 2.274311 GB ] [ VIRT MEM : 9.077591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.225258 s ] [ CPU TIME: 6481.163554 s ] <<<<< .. + +* Number of generators 96801 + +.. >>>>> [ RES MEM : 2.274311 GB ] [ VIRT MEM : 9.077591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.225809 s ] [ CPU TIME: 6481.202847 s ] <<<<< .. + +* Number of selectors 96801 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.0533686403327 +* PT2 Energy denominator -153.9909115242935 +* PT2 Energy denominator -153.9190967153073 + +.. >>>>> [ RES MEM : 2.316341 GB ] [ VIRT MEM : 9.119831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.313824 s ] [ CPU TIME: 6487.523440 s ] <<<<< .. + +* Number of generators 80089 + +.. >>>>> [ RES MEM : 2.316341 GB ] [ VIRT MEM : 9.119831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.314286 s ] [ CPU TIME: 6487.558461 s ] <<<<< .. + +* Number of selectors 80089 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 106945 +* Number of fragmented tasks 11139 +* Number of threads for PT2 72 +* Memory (Gb) 1.121440660320222 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1703168298 0.149E-02 0.5392170249 0.0288261861 6.1383 + 5 -154.1694109273 0.934E-03 0.5332057882 0.0287034686 8.1653 + 6 -154.1694907538 0.757E-03 0.5339769761 0.0287038792 9.8923 + 9 -154.1695361417 0.664E-03 0.5338934879 0.0287170453 11.4742 + 12 -154.1695541064 0.579E-03 0.5336640660 0.0287310233 12.9858 + 17 -154.1692696223 0.416E-03 0.5321615039 0.0286735588 14.7633 + 19 -154.1691082693 0.399E-03 0.5313167631 0.0286362763 16.9924 + 24 -154.1693088321 0.358E-03 0.5324041828 0.0286718469 18.3553 + 27 -154.1694426046 0.329E-03 0.5334503437 0.0286828199 19.8874 + 29 -154.1695215047 0.313E-03 0.5341030103 0.0286906820 21.1534 + 31 -154.1695481079 0.316E-03 0.5341939883 0.0286977153 22.3143 + 33 -154.1696229694 0.302E-03 0.5347814308 0.0287028130 23.5443 + 35 -154.1695366950 0.292E-03 0.5342692565 0.0286872541 24.5443 + 39 -154.1696809132 0.281E-03 0.5349481861 0.0287167913 26.1093 + 42 -154.1696431614 0.263E-03 0.5348549654 0.0287033479 27.6023 + 45 -154.1696050840 0.280E-03 0.5343820606 0.0287033950 29.1123 + 50 -154.1695725654 0.257E-03 0.5342366703 0.0286975983 31.1679 + 54 -154.1696632439 0.246E-03 0.5349231467 0.0287081837 33.3350 + 62 -154.1697475149 0.244E-03 0.5354989608 0.0287210740 34.6873 + 69 -154.1697596850 0.227E-03 0.5353056387 0.0287314501 36.0500 + 71 -154.1697921745 0.223E-03 0.5355489568 0.0287348943 37.2175 + 77 -154.1697211801 0.202E-03 0.5351222948 0.0287231215 38.2281 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.468708 GB ] [ VIRT MEM : 9.011761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.107993 s ] [ CPU TIME: 9224.881772 s ] <<<<< .. + +* Number of generators 77925 + +.. >>>>> [ RES MEM : 2.468708 GB ] [ VIRT MEM : 9.011761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.108452 s ] [ CPU TIME: 9224.915186 s ] <<<<< .. + +* Number of selectors 77925 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 92311 +* Number of fragmented tasks 10756 +* Number of threads for PT2 72 +* Memory (Gb) 1.121245275251567 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1112383651 0.268E-03 0.5468616020 0.0300920094 7.2446 + 6 -154.1105131900 0.403E-03 0.5409852056 0.0300082548 8.7258 + 7 -154.1098075534 0.810E-03 0.5363569268 0.0299022328 11.3658 + 9 -154.1101563593 0.643E-03 0.5388980144 0.0299568871 12.4788 + 13 -154.1107726961 0.611E-03 0.5429266818 0.0300619407 13.6208 + 14 -154.1106393014 0.581E-03 0.5426460090 0.0300160633 15.3028 + 19 -154.1109402432 0.444E-03 0.5449768831 0.0300582627 16.5290 + 20 -154.1108390335 0.433E-03 0.5445772831 0.0300345319 17.9819 + 24 -154.1111276319 0.457E-03 0.5459378211 0.0300982115 19.9051 + 30 -154.1110336178 0.351E-03 0.5455716222 0.0300722427 22.4940 + 35 -154.1110566139 0.303E-03 0.5459714086 0.0300628244 25.2198 + 41 -154.1112068729 0.304E-03 0.5466313380 0.0301003121 27.1628 + 43 -154.1112390981 0.291E-03 0.5467735117 0.0301062251 29.1702 + 50 -154.1114103632 0.244E-03 0.5483679658 0.0301213085 30.8148 + 54 -154.1114059887 0.232E-03 0.5480854253 0.0301286986 32.3618 + 63 -154.1114579079 0.219E-03 0.5483483571 0.0301394543 34.9905 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.712318 GB ] [ VIRT MEM : 9.239597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.134023 s ] [ CPU TIME: 11773.797494 s ] <<<<< .. + +* Number of generators 74752 + +.. >>>>> [ RES MEM : 2.712318 GB ] [ VIRT MEM : 9.239597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.134481 s ] [ CPU TIME: 11773.829928 s ] <<<<< .. + +* Number of selectors 74752 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 83281 +* Number of fragmented tasks 6123 +* Number of threads for PT2 72 +* Memory (Gb) 1.121017497181892 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0934095885 0.455E-03 0.7191168246 0.0484637331 5.2778 + 4 -154.0932612780 0.360E-03 0.7193016611 0.0483980955 6.8008 + 9 -154.0937403042 0.420E-03 0.7229863740 0.0484300312 9.0423 + 14 -154.0936814627 0.469E-03 0.7235442733 0.0483811795 10.9828 + 18 -154.0938234089 0.396E-03 0.7244654082 0.0484039675 12.3068 + 22 -154.0937677022 0.339E-03 0.7236985810 0.0484238788 13.6688 + 25 -154.0938562589 0.294E-03 0.7243222015 0.0484370688 15.2761 + 28 -154.0940457693 0.270E-03 0.7251949531 0.0484776573 16.4736 +========== ================= =========== =============== =============== ================= + n_d = 172181 + Using pt2-matching weight in selection + # PT2 weight 0.8575542 0.5742018 2.030832 + # Total weight 0.8575542 0.5968008 2.629978 + +.. >>>>> [ RES MEM : 2.778244 GB ] [ VIRT MEM : 9.273617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.329555 s ] [ CPU TIME: 12988.243518 s ] <<<<< .. + +* Number of generators 96801 + +.. >>>>> [ RES MEM : 2.778244 GB ] [ VIRT MEM : 9.273617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.330099 s ] [ CPU TIME: 12988.282781 s ] <<<<< .. + +* Number of selectors 96801 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 0.4770135 0.4082641 2.710275 + # Total weight 0.4770135 0.4243323 3.509874 +* Correlation ratio 0.8005515067047503 + +Summary at N_det = 99409 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.05336864 -153.99091152 -153.91909672 +# Excit. (au) 0.00000000 0.06245712 0.13427193 +# Excit. (eV) 0.00000000 1.69954536 3.65372661 +# PT2 -0.11635254 0.00020197 -0.12049380 0.00021290 -0.17494905 0.00026985 +# rPT2 -0.11310384 0.00019633 -0.11697019 0.00020667 -0.16686007 0.00025738 +# +# E+PT2 -154.16972118 0.00020197 -154.11140532 0.00021290 -154.09404577 0.00026985 +# E+rPT2 -154.16647248 0.00019633 -154.10788171 0.00020667 -154.08595678 0.00025738 +# Excit. (au) 0.00000000 0.00028562 0.05831586 0.00029345 0.07567541 0.00033706 +# Excit. (eV) 0.00000000 0.00777217 1.58685593 0.00798531 2.05923362 0.00917196 +# ============ ============================= ============================= ============================= + + N_det = 99409 + N_states = 3 + N_sop = 15744 + + * State 1 + < S^2 > = 3.920254908556143E-010 + E = -154.053368640333 + Variance = 0.535122294836900 + PT norm = 0.169478970546633 + PT2 = -0.116352539746423 + rPT2 = -0.113103844289578 + E+PT2 = -154.169721180079 +/- 2.019651717010893E-004 + E+rPT2 = -154.166472484622 +/- 1.963260740314021E-004 + + * State 2 + < S^2 > = 7.096497319018157E-011 + E = -153.990911524294 + Variance = 0.548214409304032 + PT norm = 0.173562693948421 + PT2 = -0.120493798273390 + rPT2 = -0.116970187329066 + E+PT2 = -154.111405322567 +/- 2.128981200307107E-004 + E+rPT2 = -154.107881711623 +/- 2.066723212218436E-004 + + * State 3 + < S^2 > = 1.074625016992019E-010 + E = -153.919096715307 + Variance = 0.725194953055339 + PT norm = 0.220176423084416 + PT2 = -0.174949054006111 + rPT2 = -0.166860068777808 + E+PT2 = -154.094045769313 +/- 2.698546597400044E-004 + E+rPT2 = -154.085956784085 +/- 2.573775968097336E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.245711603915538E-002 1.69954535761366 + Delta E = 0.134271925025416 3.65372660965857 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.831585751218746E-002 1.58685592924213 + Delta E = 7.567541076572748E-002 2.05923361834012 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.859077299967907E-002 1.59433676361511 + Delta E = 8.051570053717683E-002 2.19094466316989 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.667578308161 + Vee = 149.178427125930 + Vecp = 0.000000000000000E+000 + T = 153.985962934853 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.125682300936 + Vee = 148.818546486329 + Vecp = 0.000000000000000E+000 + T = 153.866404683268 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.042792879859 + Vee = 148.886749609548 + Vecp = 0.000000000000000E+000 + T = 153.787126947959 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2159 -154.18626638 + -0.2352 -154.18744660 + -0.3323 -154.18574626 + -0.3964 -154.18516281 + -0.4015 -154.22573392 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1876 -154.14995300 0.03631338 0.98813776 + -0.2527 -154.12008424 0.06736236 1.83302389 + -0.3216 -154.12851831 0.05722794 1.55725231 + -0.3887 -154.12750610 0.05765671 1.56891960 + -0.4642 -154.12409910 0.10163482 2.76562536 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2189 -154.06968019 0.11658620 3.17247324 + -0.2795 -154.11809448 0.06935212 1.88716799 + -0.3415 -154.10294755 0.08279871 2.25306856 + -0.4220 -154.10375063 0.08141218 2.21533902 + -0.4525 -154.19110525 0.03462867 0.94229438 + =========== =================== =================== =================== + +* Number of unique beta determinants 26183 +* Number of unique alpha determinants 26183 + +.. >>>>> [ RES MEM : 2.853943 GB ] [ VIRT MEM : 9.342152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.320075 s ] [ CPU TIME: 13130.912331 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 209719 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3556032627820969 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9383393951 0.049233 0.542E-01 -153.8873026994 0.042706 0.503E-01 -153.7912105166 0.068572 0.911E-01 + 2 -154.0689585623 0.000877 0.253E-02 -154.0035156919 0.001020 0.369E-02 -153.9942716153 0.001722 0.592E-02 + 3 -154.0716628767 0.000106 0.243E-03 -154.0063596037 0.000137 0.313E-03 -153.9996823213 0.000168 0.413E-03 + 4 -154.0719110428 0.000014 0.996E-05 -154.0066616389 0.000016 0.120E-04 -154.0001146146 0.000029 0.152E-04 + 5 -154.0719267917 0.000001 0.570E-06 -154.0066796204 0.000001 0.784E-06 -154.0001392714 0.000017 0.141E-05 + 6 -154.0719279056 0.000000 0.377E-07 -154.0066809198 0.000000 0.753E-07 -154.0001409248 0.000017 0.364E-06 + 7 -154.0719279802 0.000000 0.310E-08 -154.0066810322 0.000000 0.148E-07 -154.0001407546 0.000010 0.110E-05 + 8 -154.0719279851 0.000000 0.293E-09 -154.0066810432 0.000000 0.102E-08 -154.0001406239 0.000000 0.732E-07 + 9 -154.0719279856 0.000000 0.232E-10 -154.0066810448 0.000000 0.787E-10 -154.0001407152 0.000000 0.605E-08 + 10 -154.0719279856 -0.000000 0.141E-11 -154.0066810449 0.000000 0.559E-11 -154.0001407238 0.000000 0.489E-09 + 11 -154.0719279856 -0.000000 0.835E-13 -154.0066810449 -0.000000 0.479E-12 -154.0001407246 0.000000 0.525E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.993626 GB ] [ VIRT MEM : 9.511776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.904417 s ] [ CPU TIME: 14518.142618 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.881191 GB ] [ VIRT MEM : 9.370167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.920287 s ] [ CPU TIME: 14519.283258 s ] <<<<< .. + +* Energy of state 1 -154.0719279856102 +* S^2 of state 1 -0.7444177797956116E-11 +* Energy of state 2 -154.0066810449451 +* S^2 of state 2 -0.1247090565936462E-10 +* Energy of state 3 -154.0001407246400 +* S^2 of state 3 0.1930503332579667E-10 +* Saved determinants 209719 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4770135 0.4082641 2.710275 + # Total weight 0.4770135 0.4238675 3.703390 + +.. >>>>> [ RES MEM : 2.749374 GB ] [ VIRT MEM : 9.236351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.234905 s ] [ CPU TIME: 14600.767122 s ] <<<<< .. + +* Number of generators 205601 + +.. >>>>> [ RES MEM : 2.749374 GB ] [ VIRT MEM : 9.236351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.235657 s ] [ CPU TIME: 14600.821867 s ] <<<<< .. + +* Number of selectors 205601 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* PT2 Energy denominator -154.0719279856102 +* PT2 Energy denominator -154.0066810449451 +* PT2 Energy denominator -154.0001407246400 + +.. >>>>> [ RES MEM : 2.857731 GB ] [ VIRT MEM : 9.350155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.442127 s ] [ CPU TIME: 14615.648672 s ] <<<<< .. + +* Number of generators 153368 + +.. >>>>> [ RES MEM : 2.857731 GB ] [ VIRT MEM : 9.350155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.442775 s ] [ CPU TIME: 14615.695075 s ] <<<<< .. + +* Number of selectors 153368 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 201605 +* Number of fragmented tasks 12811 +* Number of threads for PT2 72 +* Memory (Gb) 2.353184958398342 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1716001651 0.202E-02 0.4815079641 0.0233197964 8.6866 + 4 -154.1713941858 0.152E-02 0.4810186274 0.0232417882 9.7182 + 5 -154.1726641090 0.187E-02 0.4856362699 0.0235604233 11.6337 + 7 -154.1726395100 0.139E-02 0.4881044278 0.0234473992 13.7649 + 9 -154.1722698647 0.106E-02 0.4850064779 0.0234284356 15.8097 + 11 -154.1720842608 0.835E-03 0.4846890353 0.0233668196 17.0329 + 13 -154.1719278055 0.767E-03 0.4837622887 0.0233356849 19.4567 + 15 -154.1718271897 0.642E-03 0.4823317892 0.0233443020 20.6287 + 19 -154.1719539097 0.473E-03 0.4825424792 0.0233905860 23.1139 + 20 -154.1718631276 0.458E-03 0.4819478045 0.0233756959 25.0997 + 25 -154.1717913345 0.383E-03 0.4814216009 0.0233646993 26.6907 + 27 -154.1716728585 0.370E-03 0.4806446375 0.0233463179 29.7667 + 30 -154.1718034546 0.347E-03 0.4812974033 0.0233735832 31.3717 + 34 -154.1717507885 0.314E-03 0.4807738966 0.0233717994 33.9117 + 38 -154.1717711732 0.294E-03 0.4804440247 0.0233884277 35.5844 + 40 -154.1718698358 0.302E-03 0.4809690690 0.0234080464 37.8587 + 43 -154.1719276888 0.282E-03 0.4810510157 0.0234287740 39.6158 + 47 -154.1718951546 0.275E-03 0.4807383167 0.0234267836 40.7415 + 48 -154.1719175791 0.270E-03 0.4809253568 0.0234288682 41.9877 + 50 -154.1720104280 0.259E-03 0.4815348707 0.0234413292 43.0551 + 54 -154.1718098419 0.247E-03 0.4806357760 0.0233974955 44.2157 + 55 -154.1718004104 0.243E-03 0.4805416369 0.0233961259 45.3777 + 60 -154.1719074624 0.229E-03 0.4812856853 0.0234113519 46.5287 + 63 -154.1719155523 0.219E-03 0.4813497182 0.0234109701 48.1887 + 67 -154.1719729176 0.200E-03 0.4816086515 0.0234242637 49.2167 + 71 -154.1719822907 0.190E-03 0.4815475615 0.0234288747 50.8468 + 75 -154.1720261894 0.188E-03 0.4818151415 0.0234359723 52.2302 + 78 -154.1720389129 0.186E-03 0.4818471361 0.0234413688 53.4285 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.057312 GB ] [ VIRT MEM : 9.587921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.922151 s ] [ CPU TIME: 18454.771455 s ] <<<<< .. + +* Number of generators 162238 + +.. >>>>> [ RES MEM : 3.057312 GB ] [ VIRT MEM : 9.587921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.922834 s ] [ CPU TIME: 18454.820440 s ] <<<<< .. + +* Number of selectors 162238 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 207053 +* Number of fragmented tasks 12152 +* Number of threads for PT2 72 +* Memory (Gb) 2.353861742690206 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1151404951 0.317E-03 0.5119405846 0.0259667282 9.9225 + 4 -154.1142674409 0.980E-03 0.5069594703 0.0258024589 11.0215 + 5 -154.1142536246 0.815E-03 0.5074286335 0.0257657410 12.2425 + 6 -154.1142271017 0.673E-03 0.5059452360 0.0258322506 13.9513 + 7 -154.1142166479 0.564E-03 0.5047414035 0.0258791360 15.5125 + 8 -154.1139335118 0.595E-03 0.5037815475 0.0258081469 17.1035 + 9 -154.1135151908 0.686E-03 0.5015674732 0.0257242312 18.8055 + 12 -154.1129504973 0.660E-03 0.4991765641 0.0255924720 21.3787 + 14 -154.1132217627 0.631E-03 0.5004954192 0.0256540951 23.4805 + 17 -154.1131944059 0.572E-03 0.5004758235 0.0256439453 25.4745 + 19 -154.1131515511 0.511E-03 0.4998278954 0.0256422235 26.9655 + 21 -154.1131657027 0.443E-03 0.4997099811 0.0256445309 28.2755 + 24 -154.1131578629 0.396E-03 0.4993556749 0.0256493839 29.7635 + 25 -154.1131247392 0.382E-03 0.4989250980 0.0256498661 31.3415 + 28 -154.1132886887 0.354E-03 0.5002136357 0.0256621344 34.6675 + 32 -154.1133449311 0.326E-03 0.5006244033 0.0256668345 35.6705 + 34 -154.1133164852 0.304E-03 0.5003066268 0.0256620172 37.7236 + 38 -154.1132565388 0.299E-03 0.5001238420 0.0256422809 39.4605 + 40 -154.1131805589 0.310E-03 0.4997493905 0.0256256961 40.6915 + 41 -154.1132234547 0.313E-03 0.4998081216 0.0256418567 43.0248 + 44 -154.1131424468 0.305E-03 0.4994890759 0.0256225768 44.1355 + 47 -154.1132666480 0.284E-03 0.5001579590 0.0256483703 45.5925 + 49 -154.1132205219 0.275E-03 0.4999930668 0.0256342514 46.8235 + 51 -154.1131836366 0.267E-03 0.4996297800 0.0256331319 48.1029 + 53 -154.1132045774 0.250E-03 0.4996918400 0.0256404061 49.1175 + 58 -154.1132544962 0.231E-03 0.4999877672 0.0256538552 50.8195 + 63 -154.1134229177 0.223E-03 0.5010227351 0.0256832902 52.4240 + 65 -154.1133688125 0.220E-03 0.5007749601 0.0256712006 53.7627 + 68 -154.1132791209 0.219E-03 0.5001928210 0.0256551985 55.2335 + 74 -154.1132218193 0.214E-03 0.5000196297 0.0256406009 56.9700 + 77 -154.1132536152 0.190E-03 0.5000568227 0.0256513198 58.0915 + 80 -154.1133137150 0.187E-03 0.5004810408 0.0256603125 59.3419 + 84 -154.1133945055 0.175E-03 0.5010548862 0.0256699576 61.4870 + 89 -154.1133347431 0.169E-03 0.5007739577 0.0256573806 62.5997 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.439335 GB ] [ VIRT MEM : 9.931927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.589307 s ] [ CPU TIME: 22961.467546 s ] <<<<< .. + +* Number of generators 194975 + +.. >>>>> [ RES MEM : 3.439335 GB ] [ VIRT MEM : 9.931927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.590061 s ] [ CPU TIME: 22961.521540 s ] <<<<< .. + +* Number of selectors 194975 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 240492 +* Number of fragmented tasks 11855 +* Number of threads for PT2 72 +* Memory (Gb) 2.356331930495799 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0989477611 0.847E-03 0.4733251721 0.0232842131 13.2783 + 5 -154.0994374669 0.392E-03 0.4755339720 0.0233937441 17.6690 + 8 -154.1006678946 0.782E-03 0.4802108011 0.0237229133 21.2551 + 11 -154.1001087631 0.626E-03 0.4757182886 0.0236814231 22.8906 + 13 -154.1004084704 0.609E-03 0.4773731271 0.0237448762 25.6679 + 14 -154.1002385266 0.589E-03 0.4766373629 0.0237036172 26.7473 + 15 -154.1002410635 0.548E-03 0.4764553645 0.0237092324 28.5203 + 18 -154.0999117932 0.519E-03 0.4742024532 0.0236591474 29.7503 + 20 -154.0998465308 0.441E-03 0.4736248818 0.0236558929 35.7591 + 26 -154.0998371661 0.342E-03 0.4737465703 0.0236406339 36.9193 + 28 -154.0998154928 0.318E-03 0.4734856185 0.0236439322 38.7953 + 29 -154.0997994794 0.321E-03 0.4735387045 0.0236374050 42.8124 + 30 -154.0997200163 0.321E-03 0.4729918943 0.0236266628 44.4263 + 33 -154.0997341464 0.294E-03 0.4729418039 0.0236326489 45.4413 + 36 -154.0997099309 0.286E-03 0.4729162574 0.0236230108 46.8103 + 40 -154.0998783063 0.278E-03 0.4740827221 0.0236495160 50.1113 + 41 -154.0999536586 0.282E-03 0.4746674105 0.0236604277 51.3203 + 43 -154.0999369339 0.270E-03 0.4747054320 0.0236565723 52.6207 + 45 -154.1000763172 0.275E-03 0.4754406429 0.0236833981 54.7221 + 49 -154.1000046136 0.260E-03 0.4750326080 0.0236696840 56.7973 + 50 -154.1001007293 0.236E-03 0.4757059423 0.0236806463 58.0363 + 53 -154.1001490132 0.230E-03 0.4760698569 0.0236849142 59.8737 + 58 -154.1001715950 0.217E-03 0.4760312311 0.0236967915 61.6103 + 61 -154.1002731691 0.206E-03 0.4766105509 0.0237200123 62.6693 + 63 -154.1002991420 0.202E-03 0.4767033419 0.0237262203 64.0776 + 65 -154.1002654792 0.201E-03 0.4764490683 0.0237213239 65.3163 + 71 -154.1003000847 0.199E-03 0.4765819921 0.0237297836 69.0393 + 77 -154.1004171970 0.185E-03 0.4773326196 0.0237465235 71.1340 + 80 -154.1003812059 0.184E-03 0.4770501333 0.0237428223 74.2257 + 87 -154.1004097111 0.168E-03 0.4772969068 0.0237437513 75.3639 +========== ================= =========== =============== =============== ================= + n_d = 363243 + Using pt2-matching weight in selection + # PT2 weight 0.4770135 0.4082641 2.710275 + # Total weight 0.4770135 0.4238675 3.703390 + +.. >>>>> [ RES MEM : 3.669979 GB ] [ VIRT MEM : 10.098816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.320199 s ] [ CPU TIME: 28403.405587 s ] <<<<< .. + +* Number of generators 205601 + +.. >>>>> [ RES MEM : 3.669979 GB ] [ VIRT MEM : 10.098816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.320962 s ] [ CPU TIME: 28403.460210 s ] <<<<< .. + +* Number of selectors 205601 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 + Using pt2-matching weight in selection + # PT2 weight 0.6056085 0.5045742 1.727302 + # Total weight 0.6056085 0.5238585 2.360230 +* Correlation ratio 0.8285175107699149 + +Summary at N_det = 209719 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.07192799 -154.00668104 -154.00014072 +# Excit. (au) 0.00000000 0.06524694 0.07178726 +# Excit. (eV) 0.00000000 1.77546038 1.95343163 +# PT2 -0.10009605 0.00018453 -0.10665344 0.00016751 -0.10024909 0.00016700 +# rPT2 -0.09780369 0.00018031 -0.10398528 0.00016332 -0.09792418 0.00016312 +# +# E+PT2 -154.17202403 0.00018453 -154.11333448 0.00016751 -154.10038981 0.00016700 +# E+rPT2 -154.16973168 0.00018031 -154.11066633 0.00016332 -154.09806490 0.00016312 +# Excit. (au) 0.00000000 0.00026097 0.05868955 0.00024922 0.07163422 0.00024888 +# Excit. (eV) 0.00000000 0.00710127 1.59702468 0.00678161 1.94926730 0.00677228 +# ============ ============================= ============================= ============================= + + N_det = 209719 + N_states = 3 + N_sop = 26391 + + * State 1 + < S^2 > = -7.444177797956116E-012 + E = -154.071927985610 + Variance = 0.481786506432477 + PT norm = 0.153095797286604 + PT2 = -0.100096049160147 + rPT2 = -9.780369456204878E-002 + E+PT2 = -154.172024034770 +/- 1.845313719087180E-004 + E+rPT2 = -154.169731680172 +/- 1.803053176094965E-004 + + * State 2 + < S^2 > = -1.247090565936462E-011 + E = -154.006681044945 + Variance = 0.500702553397153 + PT norm = 0.160184235811012 + PT2 = -0.106653437919329 + rPT2 = -0.103985280703750 + E+PT2 = -154.113334482864 +/- 1.675067673018114E-004 + E+rPT2 = -154.110666325649 +/- 1.633162376896985E-004 + + * State 3 + < S^2 > = 1.930503332579667E-011 + E = -154.000140724640 + Variance = 0.477144033901380 + PT norm = 0.154084093446871 + PT2 = -0.100249085429227 + rPT2 = -9.792417860419185E-002 + E+PT2 = -154.100389810069 +/- 1.669963810774480E-004 + E+rPT2 = -154.098064903244 +/- 1.631235175549451E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.524694066513348E-002 1.77546038207084 + Delta E = 7.178726097026811E-002 1.95343163205505 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.868955190595168E-002 1.59702467561349 + Delta E = 7.163422470118819E-002 1.94926730143661 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.906535452345452E-002 1.60725078969720 + Delta E = 7.166677692814005E-002 1.95015309299576 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.702597323432 + Vee = 149.175318319404 + Vecp = 0.000000000000000E+000 + T = 154.005531411373 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.132231966783 + Vee = 148.795387334472 + Vecp = 0.000000000000000E+000 + T = 153.880343980321 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.132760160064 + Vee = 148.819754472095 + Vecp = 0.000000000000000E+000 + T = 153.863045356284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1131 -154.19056555 + -0.2159 -154.18690612 + -0.2352 -154.18775951 + -0.3323 -154.18650520 + -0.3964 -154.18596187 + -0.4015 -154.21510857 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1170 -154.13296598 0.05759958 1.56736494 + -0.1876 -154.14728149 0.03962463 1.07824152 + -0.2527 -154.12564273 0.06211678 1.69028445 + -0.3216 -154.13052626 0.05597894 1.52326523 + -0.3887 -154.12942941 0.05653246 1.53832720 + -0.4642 -154.12660422 0.08850435 2.40832689 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1669 -154.11526462 0.07530093 2.04904361 + -0.2189 -154.10205689 0.08484923 2.30886613 + -0.2795 -154.11317051 0.07458900 2.02967096 + -0.3415 -154.10668263 0.07982257 2.17208353 + -0.4220 -154.10630230 0.07965958 2.16764838 + -0.4525 -154.16006286 0.05504570 1.49787050 + =========== =================== =================== =================== + +* Number of unique beta determinants 54893 +* Number of unique alpha determinants 54893 + +.. >>>>> [ RES MEM : 3.510189 GB ] [ VIRT MEM : 9.911510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 415.208499 s ] [ CPU TIME: 28823.954887 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 467176 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7818573936820030 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0055914193 0.026060 0.284E-01 -153.9414336201 0.031458 0.337E-01 -153.8580895519 0.068509 0.753E-01 + 2 -154.0873362798 0.000467 0.141E-02 -154.0244533925 0.000550 0.168E-02 -154.0185821627 0.002354 0.382E-02 + 3 -154.0889201052 0.000043 0.176E-03 -154.0261614410 0.000056 0.276E-03 -154.0236542263 0.000703 0.696E-03 + 4 -154.0891261662 0.000003 0.156E-04 -154.0264310456 0.000006 0.330E-04 -154.0242390731 0.000460 0.879E-04 + 5 -154.0891539826 0.000001 0.182E-05 -154.0264852870 0.000002 0.422E-05 -154.0243823977 0.000300 0.343E-04 + 6 -154.0891569973 0.000000 0.140E-06 -154.0264918093 0.000000 0.397E-06 -154.0244151947 0.000350 0.868E-05 + 7 -154.0891572512 0.000000 0.101E-07 -154.0264924338 0.000000 0.376E-07 -154.0244142187 0.000233 0.978E-05 + 8 -154.0891572687 0.000000 0.721E-09 -154.0264924848 0.000000 0.303E-08 -154.0244092427 0.000027 0.395E-05 + 9 -154.0891572700 0.000000 0.505E-10 -154.0264924890 0.000000 0.269E-09 -154.0244123727 0.000001 0.287E-06 + 10 -154.0891572701 0.000000 0.383E-11 -154.0264924894 0.000000 0.201E-10 -154.0244128167 0.000000 0.229E-07 + 11 -154.0891572701 -0.000000 0.306E-12 -154.0264924894 0.000000 0.301E-11 -154.0244128630 0.000000 0.485E-08 + 12 -154.0891572701 -0.000000 0.304E-13 -154.0264924895 0.000000 0.284E-12 -154.0244128709 0.000000 0.649E-09 + 13 -154.0891572701 -0.000000 0.291E-14 -154.0264924895 0.000000 0.302E-13 -154.0244128723 0.000000 0.729E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.113953 GB ] [ VIRT MEM : 10.538868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.613490 s ] [ CPU TIME: 33759.553589 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.612873 GB ] [ VIRT MEM : 10.016396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.682403 s ] [ CPU TIME: 33764.503394 s ] <<<<< .. + +* Energy of state 1 -154.0891572700764 +* S^2 of state 1 -0.2074824978972894E-11 +* Energy of state 2 -154.0264924894518 +* S^2 of state 2 0.6411754942558433E-10 +* Energy of state 3 -154.0244128722815 +* S^2 of state 3 0.1418864936796258E-09 +* Saved determinants 467176 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6056085 0.5045742 1.727302 + # Total weight 0.6056085 0.5334539 2.227486 + +.. >>>>> [ RES MEM : 3.524818 GB ] [ VIRT MEM : 9.926460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.982821 s ] [ CPU TIME: 33902.981591 s ] <<<<< .. + +* Number of generators 459044 + +.. >>>>> [ RES MEM : 3.524818 GB ] [ VIRT MEM : 9.926460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.984144 s ] [ CPU TIME: 33903.076827 s ] <<<<< .. + +* Number of selectors 459044 +* Number of comb teeth 100 +* pt2_n_tasks_max 46 +* PT2 Energy denominator -154.0891572700764 +* PT2 Energy denominator -154.0264924894518 +* PT2 Energy denominator -154.0244128722815 + +.. >>>>> [ RES MEM : 3.759525 GB ] [ VIRT MEM : 10.167389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.563891 s ] [ CPU TIME: 33938.922485 s ] <<<<< .. + +* Number of generators 319808 + +.. >>>>> [ RES MEM : 3.759525 GB ] [ VIRT MEM : 10.167389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.564912 s ] [ CPU TIME: 33938.995412 s ] <<<<< .. + +* Number of selectors 319808 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 406483 +* Number of fragmented tasks 15452 +* Number of threads for PT2 72 +* Memory (Gb) 5.227660552263260 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1759758326 0.996E-03 0.4377020620 0.0191152661 16.7101 + 4 -154.1755255183 0.820E-03 0.4343589616 0.0190492977 19.2379 + 6 -154.1751678253 0.573E-03 0.4323629590 0.0189625303 22.9437 + 8 -154.1751552798 0.768E-03 0.4317870150 0.0189866574 25.6579 + 10 -154.1753790266 0.629E-03 0.4341266062 0.0190158812 29.0919 + 13 -154.1756899291 0.479E-03 0.4369740102 0.0190378659 32.0034 + 15 -154.1757473962 0.413E-03 0.4373722047 0.0190394450 35.1400 + 18 -154.1756772496 0.336E-03 0.4368730910 0.0190236228 39.0113 + 20 -154.1758171911 0.333E-03 0.4369919041 0.0190806584 40.3019 + 21 -154.1757574990 0.323E-03 0.4363880575 0.0190753214 42.1930 + 25 -154.1757271768 0.328E-03 0.4360415071 0.0190726325 45.2459 + 27 -154.1756672872 0.317E-03 0.4357497995 0.0190665761 47.4229 + 28 -154.1756921522 0.306E-03 0.4361901423 0.0190580801 49.2549 + 30 -154.1756990878 0.285E-03 0.4362121408 0.0190593925 51.6188 + 32 -154.1757688084 0.277E-03 0.4366708099 0.0190711093 54.1649 + 33 -154.1758344558 0.276E-03 0.4372031861 0.0190772388 55.8849 + 35 -154.1758973636 0.275E-03 0.4374337546 0.0190956105 58.4120 + 37 -154.1759257970 0.261E-03 0.4373078585 0.0191094580 59.6162 + 40 -154.1760278122 0.252E-03 0.4375620491 0.0191401425 62.2204 + 42 -154.1760244100 0.240E-03 0.4374504245 0.0191428883 63.7979 + 43 -154.1760498087 0.236E-03 0.4375772104 0.0191491683 65.6069 + 47 -154.1760543199 0.201E-03 0.4376702547 0.0191527801 69.5719 + 49 -154.1760354143 0.197E-03 0.4375215382 0.0191510117 70.8480 + 51 -154.1760603406 0.190E-03 0.4374966547 0.0191600951 72.4259 + 55 -154.1760597577 0.182E-03 0.4375435230 0.0191613234 76.8609 + 62 -154.1760086061 0.171E-03 0.4372799565 0.0191501364 78.3629 + 63 -154.1760473044 0.173E-03 0.4376185638 0.0191541205 79.6079 + 65 -154.1760243688 0.169E-03 0.4374805480 0.0191507202 81.3139 + 67 -154.1760572149 0.176E-03 0.4378524785 0.0191504088 82.9559 + 70 -154.1760152495 0.174E-03 0.4376846962 0.0191408668 84.3784 + 76 -154.1760243381 0.164E-03 0.4375606741 0.0191449829 87.8535 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.787514 GB ] [ VIRT MEM : 10.291328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.659059 s ] [ CPU TIME: 40279.104963 s ] <<<<< .. + +* Number of generators 362981 + +.. >>>>> [ RES MEM : 3.787514 GB ] [ VIRT MEM : 10.291328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.663004 s ] [ CPU TIME: 40279.385232 s ] <<<<< .. + +* Number of selectors 362981 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 +* Number of tasks 461685 +* Number of fragmented tasks 15097 +* Number of threads for PT2 72 +* Memory (Gb) 5.230959981195628 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1162316035 0.165E-02 0.4481181441 0.0200998363 20.2537 + 4 -154.1174969365 0.177E-02 0.4532218653 0.0204062785 24.5961 + 5 -154.1167495545 0.153E-02 0.4473959008 0.0203023419 26.7811 + 6 -154.1178895580 0.172E-02 0.4537103164 0.0205046862 28.6561 + 7 -154.1177273020 0.145E-02 0.4514415158 0.0205184026 32.7535 + 8 -154.1179417186 0.130E-02 0.4540509887 0.0204943519 35.1021 + 9 -154.1178946658 0.113E-02 0.4546925787 0.0204504920 36.6633 + 12 -154.1179961231 0.815E-03 0.4543016933 0.0205031077 41.2061 + 13 -154.1177491378 0.790E-03 0.4531164047 0.0204455443 44.3604 + 15 -154.1180232778 0.792E-03 0.4543539397 0.0205012227 48.9381 + 19 -154.1176815088 0.618E-03 0.4530069408 0.0204188679 52.7215 + 22 -154.1175044606 0.530E-03 0.4529133002 0.0203565657 55.9091 + 24 -154.1175980715 0.504E-03 0.4532567955 0.0203798807 57.6472 + 25 -154.1174987777 0.494E-03 0.4525587826 0.0203651545 59.3543 + 27 -154.1173941446 0.471E-03 0.4515861640 0.0203616691 62.6086 + 28 -154.1175322150 0.475E-03 0.4524888689 0.0203830748 64.4271 + 29 -154.1176147118 0.466E-03 0.4530456580 0.0203939604 67.0854 + 30 -154.1176628473 0.452E-03 0.4535127258 0.0204001060 69.5112 + 33 -154.1176263962 0.435E-03 0.4533364892 0.0203929194 72.4770 + 35 -154.1175738055 0.411E-03 0.4530320707 0.0203801340 75.9625 + 37 -154.1177001096 0.380E-03 0.4536974403 0.0204081671 79.4971 + 41 -154.1177056632 0.329E-03 0.4532596552 0.0204232091 83.1784 + 44 -154.1178024194 0.312E-03 0.4538381611 0.0204412426 85.9671 + 48 -154.1178582413 0.298E-03 0.4540373818 0.0204568125 90.0117 + 50 -154.1178214994 0.297E-03 0.4536049731 0.0204590352 94.7651 + 54 -154.1178524042 0.297E-03 0.4536594804 0.0204672346 97.2941 + 61 -154.1179140135 0.274E-03 0.4539841655 0.0204802414 99.3751 + 64 -154.1179841370 0.265E-03 0.4544793999 0.0204899862 100.6331 + 65 -154.1179490724 0.263E-03 0.4542588648 0.0204836046 103.8512 + 68 -154.1179237209 0.243E-03 0.4541443972 0.0204787655 104.9151 + 69 -154.1179491907 0.241E-03 0.4543787341 0.0204808348 108.3679 + 74 -154.1179843943 0.233E-03 0.4547828365 0.0204799343 109.9801 + 76 -154.1179956683 0.227E-03 0.4548271916 0.0204824855 111.3991 + 77 -154.1180039834 0.225E-03 0.4548426156 0.0204854019 112.8402 + 80 -154.1180905349 0.222E-03 0.4553964205 0.0204994775 116.3813 + 83 -154.1180318848 0.217E-03 0.4551527772 0.0204867171 118.0784 + 85 -154.1180927166 0.206E-03 0.4555032859 0.0204986078 120.3171 + 86 -154.1180752602 0.204E-03 0.4554165401 0.0204951305 122.2044 + 91 -154.1179799217 0.204E-03 0.4547569383 0.0204820807 126.4811 + 97 -154.1179871545 0.187E-03 0.4547042910 0.0204891757 127.6532 + 100 -154.1179824012 0.179E-03 0.4547025115 0.0204878533 129.7011 + 101 -154.1179785539 0.177E-03 0.4547299137 0.0204854208 131.1716 + 105 -154.1180427456 0.174E-03 0.4550189587 0.0204998361 132.3771 + 107 -154.1180498391 0.171E-03 0.4550860829 0.0204999123 133.8154 + 111 -154.1180392776 0.166E-03 0.4551126467 0.0204948501 135.0944 + 113 -154.1180724934 0.164E-03 0.4553651252 0.0204991904 137.8574 + 114 -154.1180696032 0.163E-03 0.4553097905 0.0205001512 138.9981 + 118 -154.1180846221 0.153E-03 0.4554322720 0.0205013746 140.1520 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.457577 GB ] [ VIRT MEM : 10.064075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 730.443191 s ] [ CPU TIME: 50404.912576 s ] <<<<< .. + +* Number of generators 441490 + +.. >>>>> [ RES MEM : 3.457577 GB ] [ VIRT MEM : 10.064075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 730.444483 s ] [ CPU TIME: 50405.004697 s ] <<<<< .. + +* Number of selectors 441490 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* Number of tasks 539162 +* Number of fragmented tasks 14441 +* Number of threads for PT2 72 +* Memory (Gb) 5.236916170641780 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1051851167 0.227E-03 0.4238221678 0.0169961233 29.3920 + 4 -154.1051614912 0.287E-03 0.4224859561 0.0170435024 31.7413 + 5 -154.1046171095 0.621E-03 0.4182865156 0.0169790364 36.9293 + 6 -154.1044855333 0.535E-03 0.4159640759 0.0170072609 41.6872 + 7 -154.1042818884 0.529E-03 0.4136766340 0.0170097575 48.4304 + 9 -154.1046313113 0.553E-03 0.4164403915 0.0170245353 54.8442 + 12 -154.1044414789 0.511E-03 0.4140868838 0.0170378860 57.0923 + 13 -154.1043405645 0.480E-03 0.4140393254 0.0169987819 59.5054 + 14 -154.1044074104 0.449E-03 0.4146402149 0.0170030842 64.5520 + 15 -154.1043692822 0.420E-03 0.4141156505 0.0170058462 67.7683 + 19 -154.1043534447 0.359E-03 0.4136339810 0.0170117494 71.8883 + 20 -154.1044742476 0.359E-03 0.4141285764 0.0170390236 72.9587 + 22 -154.1045220891 0.329E-03 0.4146615326 0.0170359632 76.8171 + 25 -154.1045159524 0.296E-03 0.4143356801 0.0170418901 81.1533 + 27 -154.1045817258 0.278E-03 0.4146621510 0.0170560936 85.3550 + 29 -154.1046277542 0.263E-03 0.4145027664 0.0170820296 89.8203 + 30 -154.1046828581 0.268E-03 0.4147091838 0.0170971071 96.9321 + 34 -154.1046685362 0.251E-03 0.4144436054 0.0171017854 101.1133 + 35 -154.1046880882 0.244E-03 0.4147111293 0.0170996358 102.2715 + 37 -154.1047240559 0.233E-03 0.4150707231 0.0171048300 104.6473 + 39 -154.1048061554 0.229E-03 0.4154875012 0.0171245810 107.7181 + 42 -154.1047579122 0.224E-03 0.4153947460 0.0171124217 112.3383 + 43 -154.1047371358 0.220E-03 0.4151619338 0.0171123252 117.2293 + 46 -154.1046141471 0.218E-03 0.4141944180 0.0170960667 118.2610 + 49 -154.1045796390 0.218E-03 0.4138476177 0.0170967486 121.8614 + 50 -154.1046193598 0.217E-03 0.4139587736 0.0171076172 124.3158 + 51 -154.1047192293 0.215E-03 0.4146547494 0.0171227504 126.3723 + 53 -154.1047355774 0.207E-03 0.4150362631 0.0171157731 128.9436 + 55 -154.1047792905 0.204E-03 0.4154602053 0.0171162055 131.0783 + 58 -154.1047571283 0.183E-03 0.4155042261 0.0171057830 132.9621 + 61 -154.1047816970 0.174E-03 0.4156635911 0.0171122365 135.8843 + 63 -154.1047905320 0.170E-03 0.4157883866 0.0171130154 137.8873 + 67 -154.1047533558 0.166E-03 0.4155055346 0.0171083543 138.8953 + 68 -154.1047153307 0.168E-03 0.4152937226 0.0171012536 141.6743 + 69 -154.1046883139 0.168E-03 0.4151376977 0.0170967652 148.5383 + 74 -154.1046937534 0.160E-03 0.4152807980 0.0170954587 154.5554 + 75 -154.1047146088 0.160E-03 0.4153576368 0.0171009567 156.3889 + 84 -154.1047534951 0.145E-03 0.4156725990 0.0171041378 164.8656 + 91 -154.1046809055 0.134E-03 0.4150826417 0.0170975193 166.0492 + 95 -154.1046350417 0.135E-03 0.4147556018 0.0170900147 167.7854 + 97 -154.1046309800 0.135E-03 0.4147269623 0.0170891047 170.7781 + 100 -154.1046571781 0.131E-03 0.4148673646 0.0170939230 172.5102 +========== ================= =========== =============== =============== ================= + n_d = 809172 + Using pt2-matching weight in selection + # PT2 weight 0.6056085 0.5045742 1.727302 + # Total weight 0.6056085 0.5334539 2.227486 + +.. >>>>> [ RES MEM : 3.469910 GB ] [ VIRT MEM : 9.914017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 905.939650 s ] [ CPU TIME: 62821.363975 s ] <<<<< .. + +* Number of generators 459044 + +.. >>>>> [ RES MEM : 3.469910 GB ] [ VIRT MEM : 9.914017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 905.940978 s ] [ CPU TIME: 62821.458675 s ] <<<<< .. + +* Number of selectors 459044 +* Number of comb teeth 100 +* pt2_n_tasks_max 46 + Using pt2-matching weight in selection + # PT2 weight 0.5294966 0.9430400 1.057041 + # Total weight 0.5294966 0.9970156 1.363135 +* Correlation ratio 0.8517655714771707 + +Summary at N_det = 467176 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.08915727 -154.02649249 -154.02441287 +# Excit. (au) 0.00000000 0.06266478 0.06474440 +# Excit. (eV) 0.00000000 1.70519620 1.76178549 +# PT2 -0.08686707 0.00016369 -0.09157613 0.00014959 -0.08024431 0.00013097 +# rPT2 -0.08523524 0.00016062 -0.08973708 0.00014658 -0.07889567 0.00012877 +# +# E+PT2 -154.17602434 0.00016369 -154.11806861 0.00014959 -154.10465718 0.00013097 +# E+rPT2 -154.17439251 0.00016062 -154.11622957 0.00014658 -154.10330854 0.00012877 +# Excit. (au) 0.00000000 0.00023150 0.05795572 0.00022175 0.07136716 0.00020964 +# Excit. (eV) 0.00000000 0.00629930 1.57705618 0.00603400 1.94200010 0.00570451 +# ============ ============================= ============================= ============================= + + N_det = 467176 + N_states = 3 + N_sop = 50490 + + * State 1 + < S^2 > = -2.074824978972894E-012 + E = -154.089157270076 + Variance = 0.437560674064362 + PT norm = 0.138365396340916 + PT2 = -8.686706803819287E-002 + rPT2 = -8.523524081001745E-002 + E+PT2 = -154.176024338115 +/- 1.636917314243414E-004 + E+rPT2 = -154.174392510886 +/- 1.606167269330194E-004 + + * State 2 + < S^2 > = 6.411754942558433E-011 + E = -154.026492489452 + Variance = 0.455478241125507 + PT norm = 0.143156372574262 + PT2 = -9.157612512147947E-002 + rPT2 = -8.973707618485374E-002 + E+PT2 = -154.118068614573 +/- 1.495859954903420E-004 + E+rPT2 = -154.116229565637 +/- 1.465819814465539E-004 + + * State 3 + < S^2 > = 1.418864936796258E-010 + E = -154.024412872282 + Variance = 0.414867364579334 + PT norm = 0.130743730301099 + PT2 = -8.024430583211305E-002 + rPT2 = -7.889566933444724E-002 + E+PT2 = -154.104657178114 +/- 1.309681620146883E-004 + E+rPT2 = -154.103308541616 +/- 1.287670283455310E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.266478062457281E-002 1.70519620101580 + Delta E = 6.474439779483987E-002 1.76178548869801 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.795572354128622E-002 1.57705618091593 + Delta E = 7.136716000091971E-002 1.94200009794872 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.816294524973387E-002 1.58269497301719 + Delta E = 7.108396927040417E-002 1.93429408265552 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.746207912861 + Vee = 149.184024424103 + Vecp = 0.000000000000000E+000 + T = 154.023206611636 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.297358241272 + Vee = 148.894510266503 + Vecp = 0.000000000000000E+000 + T = 153.926535878272 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.272300983075 + Vee = 148.892436166828 + Vecp = 0.000000000000000E+000 + T = 153.905632336921 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0978 -154.20600078 + -0.1131 -154.19800141 + -0.2159 -154.18894122 + -0.2352 -154.18944079 + -0.3323 -154.18806075 + -0.3964 -154.18739554 + -0.4015 -154.21062496 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1040 -154.15126759 0.05473319 1.48936654 + -0.1170 -154.14347892 0.05452249 1.48363307 + -0.1876 -154.14715754 0.04178367 1.13699206 + -0.2527 -154.12969460 0.05974619 1.62577734 + -0.3216 -154.13272924 0.05533151 1.50564774 + -0.3887 -154.13150112 0.05589442 1.52096524 + -0.4642 -154.12895140 0.08167356 2.22245168 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0979 -154.12504962 0.08095115 2.20279397 + -0.1669 -154.11771182 0.08028959 2.18479176 + -0.2189 -154.10805297 0.08088824 2.20108203 + -0.2795 -154.11424859 0.07519220 2.04608487 + -0.3415 -154.10958366 0.07847709 2.13547131 + -0.4220 -154.10880439 0.07859115 2.13857486 + -0.4525 -154.14776900 0.06285596 1.71039834 + =========== =================== =================== =================== + +* Number of unique beta determinants 114161 +* Number of unique alpha determinants 114161 + +.. >>>>> [ RES MEM : 3.674305 GB ] [ VIRT MEM : 10.077389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 924.514204 s ] [ CPU TIME: 64131.646303 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1124218 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.828315563499928 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0500379924 0.016704 0.179E-01 -153.9894033669 0.017549 0.189E-01 -153.9174148654 0.053992 0.478E-01 + 2 -154.0996232542 0.000364 0.906E-03 -154.0392600109 0.000486 0.143E-02 -154.0284407295 0.001352 0.162E-02 + 3 -154.1009276147 0.000033 0.126E-03 -154.0409208939 0.000056 0.249E-03 -154.0315155390 0.000105 0.256E-03 + 4 -154.1012127921 0.000007 0.450E-04 -154.0414353310 0.000017 0.849E-04 -154.0317722645 0.000013 0.566E-04 + 5 -154.1012759767 0.000002 0.471E-05 -154.0415616497 0.000007 0.980E-05 -154.0318495621 0.000005 0.215E-04 + 6 -154.1012835554 0.000000 0.440E-06 -154.0415765939 0.000001 0.102E-05 -154.0318847517 0.000005 0.342E-05 + 7 -154.1012844296 0.000000 0.473E-07 -154.0415782755 0.000000 0.104E-06 -154.0318924539 0.000002 0.498E-06 + 8 -154.1012845105 0.000000 0.372E-08 -154.0415784380 0.000000 0.721E-08 -154.0318932786 0.000002 0.405E-07 + 9 -154.1012845177 0.000000 0.584E-09 -154.0415784531 0.000000 0.226E-08 -154.0318933477 0.000002 0.205E-07 + 10 -154.1012845175 0.000000 0.196E-08 -154.0415784562 0.000000 0.573E-09 -154.0318932911 0.000001 0.931E-07 + 11 -154.1012845186 0.000000 0.160E-09 -154.0415784574 0.000000 0.154E-09 -154.0318932814 0.000000 0.674E-08 + 12 -154.1012845189 0.000000 0.192E-10 -154.0415784576 0.000000 0.151E-10 -154.0318932918 0.000000 0.827E-09 + 13 -154.1012845190 0.000000 0.319E-11 -154.0415784577 0.000000 0.117E-11 -154.0318932934 0.000000 0.161E-09 + 14 -154.1012845190 0.000000 0.491E-12 -154.0415784577 0.000000 0.871E-13 -154.0318932938 0.000000 0.303E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.060085 GB ] [ VIRT MEM : 11.460812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1167.750548 s ] [ CPU TIME: 80816.243093 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.803864 GB ] [ VIRT MEM : 10.203476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1167.914833 s ] [ CPU TIME: 80824.304229 s ] <<<<< .. + +* Energy of state 1 -154.1012845189673 +* S^2 of state 1 0.2292101171401984E-10 +* Energy of state 2 -154.0415784576743 +* S^2 of state 2 0.1155996932940596E-10 +* Energy of state 3 -154.0318932937779 +* S^2 of state 3 0.1256686956104520E-09 +* Saved determinants 1124218 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5294966 0.9430400 1.057041 + # Total weight 0.5294966 1.032951 1.264961 + +.. >>>>> [ RES MEM : 3.600193 GB ] [ VIRT MEM : 9.997974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1190.131945 s ] [ CPU TIME: 81102.412037 s ] <<<<< .. + +* Number of generators 1101924 + +.. >>>>> [ RES MEM : 3.600193 GB ] [ VIRT MEM : 9.997974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1190.134754 s ] [ CPU TIME: 81102.610981 s ] <<<<< .. + +* Number of selectors 1101924 +* Number of comb teeth 100 +* pt2_n_tasks_max 111 +* PT2 Energy denominator -154.1012845189673 +* PT2 Energy denominator -154.0415784576743 +* PT2 Energy denominator -154.0318932937779 + +.. >>>>> [ RES MEM : 4.199543 GB ] [ VIRT MEM : 10.604450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1191.533671 s ] [ CPU TIME: 81180.721399 s ] <<<<< .. + +* Number of generators 740274 + +.. >>>>> [ RES MEM : 4.199543 GB ] [ VIRT MEM : 10.604450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1191.535649 s ] [ CPU TIME: 81180.863890 s ] <<<<< .. + +* Number of selectors 740274 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 +* Number of tasks 933807 +* Number of fragmented tasks 17990 +* Number of threads for PT2 72 +* Memory (Gb) 9.661703511998057 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1790435761 0.358E-03 0.4110986332 0.0161669468 38.9471 + 4 -154.1795888224 0.644E-03 0.4136591294 0.0162990420 40.6621 + 5 -154.1798899911 0.554E-03 0.4146154440 0.0163665157 48.8720 + 6 -154.1797340267 0.475E-03 0.4122284599 0.0163779194 55.2891 + 8 -154.1796774442 0.383E-03 0.4111691537 0.0164098927 61.3092 + 9 -154.1794025591 0.440E-03 0.4091455030 0.0163673569 68.1100 + 12 -154.1794604076 0.448E-03 0.4095179964 0.0163838108 71.0731 + 13 -154.1793559352 0.425E-03 0.4089973944 0.0163634537 74.2222 + 14 -154.1796527938 0.496E-03 0.4109815801 0.0164054870 82.0184 + 17 -154.1795631574 0.458E-03 0.4103250780 0.0163837317 83.0329 + 18 -154.1796433731 0.439E-03 0.4110003009 0.0163953383 88.5101 + 19 -154.1795737796 0.421E-03 0.4108492487 0.0163797575 91.3640 + 20 -154.1794810201 0.413E-03 0.4102177828 0.0163626515 93.7221 + 23 -154.1794234580 0.373E-03 0.4096305592 0.0163628317 97.3040 + 24 -154.1794983812 0.365E-03 0.4100905620 0.0163758069 101.3243 + 25 -154.1794997229 0.350E-03 0.4101745296 0.0163748041 104.6120 + 26 -154.1795720504 0.341E-03 0.4106051964 0.0163864936 106.5580 + 27 -154.1795889125 0.328E-03 0.4103304840 0.0164011497 108.3221 + 28 -154.1795242612 0.323E-03 0.4098103620 0.0163943534 111.2670 + 29 -154.1796050987 0.322E-03 0.4101834900 0.0164095960 115.9160 + 30 -154.1795516293 0.315E-03 0.4097748829 0.0164014757 118.5166 + 31 -154.1795004220 0.306E-03 0.4092324887 0.0164018050 121.7968 + 33 -154.1795361302 0.304E-03 0.4091516460 0.0164191921 127.2601 + 34 -154.1794578126 0.306E-03 0.4086501531 0.0164079092 132.0261 + 37 -154.1795422663 0.291E-03 0.4089545269 0.0164266514 133.4907 + 38 -154.1794915435 0.287E-03 0.4085873177 0.0164188070 135.4770 + 39 -154.1795063564 0.280E-03 0.4084972808 0.0164257648 138.6401 + 40 -154.1795483087 0.276E-03 0.4085843620 0.0164385605 140.4531 + 42 -154.1795373363 0.270E-03 0.4084030489 0.0164408179 145.9140 + 43 -154.1795979867 0.270E-03 0.4086514344 0.0164548534 155.0490 + 47 -154.1796460574 0.263E-03 0.4085620008 0.0164743323 157.3364 + 49 -154.1796778381 0.261E-03 0.4088749316 0.0164754014 158.5801 + 51 -154.1797054684 0.246E-03 0.4090956598 0.0164789501 163.9930 + 53 -154.1796757559 0.238E-03 0.4090061734 0.0164709781 166.8092 + 54 -154.1796538594 0.235E-03 0.4089039836 0.0164651250 172.6853 + 58 -154.1797155213 0.219E-03 0.4096276998 0.0164636479 174.2551 + 62 -154.1796280743 0.214E-03 0.4090355827 0.0164502630 175.2951 + 63 -154.1796813079 0.217E-03 0.4094006261 0.0164571403 178.2080 + 65 -154.1796902001 0.217E-03 0.4093294581 0.0164622315 180.5160 + 67 -154.1797272271 0.202E-03 0.4093632003 0.0164766408 183.1631 + 68 -154.1797568514 0.201E-03 0.4097047924 0.0164784270 185.0681 + 69 -154.1797556143 0.198E-03 0.4096830517 0.0164786166 188.9180 + 71 -154.1797248269 0.197E-03 0.4095069254 0.0164732197 192.9411 + 75 -154.1797226756 0.183E-03 0.4096630548 0.0164671197 194.9762 + 77 -154.1797430545 0.179E-03 0.4097912969 0.0164712589 197.9941 + 80 -154.1797058128 0.175E-03 0.4096371244 0.0164629167 202.3501 + 81 -154.1796917317 0.173E-03 0.4095551519 0.0164601371 203.7912 + 85 -154.1797102613 0.162E-03 0.4096698669 0.0164639253 206.6866 + 86 -154.1797315710 0.161E-03 0.4098404479 0.0164658183 209.2041 + 90 -154.1798016676 0.167E-03 0.4103439298 0.0164753238 211.2721 + 91 -154.1798254675 0.167E-03 0.4105002921 0.0164790421 215.1071 + 93 -154.1798175171 0.164E-03 0.4103590212 0.0164816915 217.0079 + 95 -154.1798133403 0.163E-03 0.4105075029 0.0164762085 220.9230 + 96 -154.1798496447 0.166E-03 0.4107893215 0.0164804967 222.8841 + 97 -154.1798762262 0.166E-03 0.4109619827 0.0164847624 225.8099 + 103 -154.1798457834 0.152E-03 0.4108517185 0.0164777224 232.2377 + 104 -154.1798354366 0.151E-03 0.4107471129 0.0164770954 239.1536 + 119 -154.1798731873 0.134E-03 0.4109231142 0.0164852564 240.5060 + 120 -154.1798713354 0.133E-03 0.4109398317 0.0164840614 245.2546 + 122 -154.1798640176 0.131E-03 0.4108890905 0.0164830176 249.3545 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.529140 GB ] [ VIRT MEM : 11.304482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.197127 s ] [ CPU TIME: 99227.895740 s ] <<<<< .. + +* Number of generators 732924 + +.. >>>>> [ RES MEM : 4.529140 GB ] [ VIRT MEM : 11.304482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.199104 s ] [ CPU TIME: 99228.038329 s ] <<<<< .. + +* Number of selectors 732924 +* Number of comb teeth 100 +* pt2_n_tasks_max 74 +* Number of tasks 916345 +* Number of fragmented tasks 18217 +* Number of threads for PT2 72 +* Memory (Gb) 9.661135842949152 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1243093265 0.173E-02 0.4282810546 0.0175075644 39.2586 + 4 -154.1237052174 0.134E-02 0.4256002232 0.0173692497 45.2216 + 5 -154.1233097159 0.109E-02 0.4247550045 0.0172425272 47.2056 + 6 -154.1233458117 0.859E-03 0.4258260457 0.0172253282 56.5104 + 8 -154.1230090582 0.954E-03 0.4236684271 0.0171734961 68.0312 + 9 -154.1230766524 0.864E-03 0.4237670372 0.0172006880 71.6536 + 13 -154.1235681828 0.639E-03 0.4268366878 0.0172833722 77.9770 + 15 -154.1230990638 0.629E-03 0.4238527807 0.0172034548 81.4238 + 17 -154.1231880821 0.575E-03 0.4240379258 0.0172371729 84.8306 + 18 -154.1229962353 0.576E-03 0.4231399315 0.0171934808 87.4516 + 19 -154.1229168578 0.567E-03 0.4226952535 0.0171788397 91.8970 + 20 -154.1227663565 0.559E-03 0.4216657552 0.0171550329 95.8906 + 21 -154.1226561095 0.543E-03 0.4212525681 0.0171268245 98.9366 + 23 -154.1226906335 0.500E-03 0.4218143529 0.0171156985 102.1627 + 24 -154.1227129238 0.479E-03 0.4220771134 0.0171194448 106.0367 + 27 -154.1227265694 0.427E-03 0.4222713046 0.0171171844 111.9733 + 29 -154.1227776124 0.400E-03 0.4222127068 0.0171375397 120.0936 + 31 -154.1229964433 0.404E-03 0.4237150413 0.0171672484 124.2771 + 32 -154.1229251934 0.397E-03 0.4232096023 0.0171612107 126.3839 + 34 -154.1228040245 0.367E-03 0.4223244981 0.0171435496 129.9147 + 35 -154.1228731044 0.363E-03 0.4227765456 0.0171557204 132.5526 + 36 -154.1229015268 0.354E-03 0.4228702741 0.0171626227 134.5486 + 37 -154.1228495719 0.347E-03 0.4225720023 0.0171531589 139.1358 + 40 -154.1228716578 0.336E-03 0.4226704941 0.0171591309 141.7286 + 41 -154.1229234311 0.332E-03 0.4230107941 0.0171677846 147.9256 + 43 -154.1227396915 0.359E-03 0.4219988384 0.0171322771 155.9762 + 47 -154.1228627254 0.330E-03 0.4230022323 0.0171472514 161.8386 + 51 -154.1228114067 0.305E-03 0.4229097669 0.0171327429 166.9976 + 54 -154.1227745229 0.299E-03 0.4224835219 0.0171304540 170.7146 + 58 -154.1227243000 0.276E-03 0.4222855333 0.0171193056 173.7547 + 59 -154.1227812662 0.278E-03 0.4226420991 0.0171289088 174.9257 + 62 -154.1227402988 0.265E-03 0.4223913811 0.0171231689 181.3517 + 63 -154.1227353014 0.249E-03 0.4223985646 0.0171190365 185.8836 + 71 -154.1226367182 0.218E-03 0.4217846487 0.0171021177 195.7967 + 78 -154.1226418692 0.209E-03 0.4216888258 0.0171093349 200.8206 + 80 -154.1226480364 0.204E-03 0.4217313545 0.0171094799 209.9977 + 86 -154.1225422152 0.191E-03 0.4211319103 0.0170885612 211.8100 + 91 -154.1225327532 0.185E-03 0.4211726496 0.0170842293 215.8131 + 93 -154.1225459206 0.182E-03 0.4212860014 0.0170851556 218.7416 + 95 -154.1225638383 0.179E-03 0.4214976916 0.0170845257 221.7887 + 97 -154.1225751002 0.175E-03 0.4217013168 0.0170830699 224.9017 + 103 -154.1225541805 0.170E-03 0.4215077913 0.0170821815 227.0583 + 104 -154.1225551245 0.168E-03 0.4214569071 0.0170844710 234.5417 + 111 -154.1226471245 0.168E-03 0.4218672816 0.0171049340 236.5576 + 114 -154.1226697671 0.166E-03 0.4219767873 0.0171105392 240.9258 + 115 -154.1226653044 0.165E-03 0.4219610181 0.0171089996 242.3316 + 120 -154.1226886458 0.155E-03 0.4219753191 0.0171179662 247.5766 + 121 -154.1227250232 0.158E-03 0.4221770016 0.0171247611 250.2700 + 123 -154.1227118342 0.156E-03 0.4220816870 0.0171229918 252.0638 + 128 -154.1227306800 0.153E-03 0.4222471122 0.0171253224 259.6076 + 136 -154.1227514304 0.152E-03 0.4222073017 0.0171339322 262.7734 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.522438 GB ] [ VIRT MEM : 11.067730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1717.114135 s ] [ CPU TIME: 118263.079696 s ] <<<<< .. + +* Number of generators 934641 + +.. >>>>> [ RES MEM : 4.522438 GB ] [ VIRT MEM : 11.067730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1717.116467 s ] [ CPU TIME: 118263.245446 s ] <<<<< .. + +* Number of selectors 934641 +* Number of comb teeth 100 +* pt2_n_tasks_max 94 +* Number of tasks 1110649 +* Number of fragmented tasks 15286 +* Number of threads for PT2 72 +* Memory (Gb) 9.676417157314718 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1057228094 0.371E-03 0.3917950977 0.0152066684 57.9651 + 4 -154.1063430174 0.796E-03 0.3953777291 0.0153133832 80.1703 + 6 -154.1060987541 0.514E-03 0.3934487065 0.0152626089 89.2136 + 8 -154.1063211202 0.457E-03 0.3960508710 0.0152594430 94.3688 + 9 -154.1065097847 0.409E-03 0.3968591217 0.0153093996 104.9460 + 12 -154.1068871700 0.408E-03 0.3990229524 0.0153840068 116.2620 + 13 -154.1071494312 0.460E-03 0.4003008929 0.0154377438 120.9631 + 15 -154.1074209555 0.438E-03 0.4014070411 0.0155054086 129.9696 + 17 -154.1074047056 0.399E-03 0.4011782914 0.0155173908 132.7262 + 18 -154.1074651220 0.381E-03 0.4019383276 0.0155137486 138.5192 + 19 -154.1073127220 0.381E-03 0.4015498681 0.0154686118 142.0371 + 20 -154.1072108166 0.375E-03 0.4005195390 0.0154647373 146.5121 + 21 -154.1072171459 0.357E-03 0.4008276395 0.0154555796 148.3557 + 24 -154.1070534578 0.331E-03 0.4002689504 0.0154094958 152.2703 + 25 -154.1071007543 0.321E-03 0.4008050015 0.0154102681 164.1153 + 28 -154.1067948783 0.360E-03 0.3988374677 0.0153620669 187.1441 + 31 -154.1069735061 0.337E-03 0.3995052194 0.0154049103 191.3475 + 34 -154.1067989578 0.354E-03 0.3986165641 0.0153681471 200.1011 + 36 -154.1068790253 0.339E-03 0.3993807469 0.0153747139 206.6341 + 40 -154.1069330859 0.309E-03 0.3994926003 0.0153891558 212.6161 + 42 -154.1068981110 0.305E-03 0.3994809703 0.0153777420 217.9151 + 43 -154.1069746986 0.307E-03 0.3999827997 0.0153905638 221.9441 + 47 -154.1069670449 0.279E-03 0.3998101167 0.0153889305 230.2231 + 49 -154.1068998100 0.258E-03 0.3993449815 0.0153785935 235.7352 + 50 -154.1068650465 0.255E-03 0.3990680620 0.0153750690 239.5861 + 52 -154.1068037767 0.254E-03 0.3987638799 0.0153644430 241.6120 + 54 -154.1067439576 0.248E-03 0.3984284885 0.0153515396 245.3831 + 58 -154.1067002046 0.236E-03 0.3981453935 0.0153446893 256.9821 + 60 -154.1066427573 0.229E-03 0.3977587435 0.0153367799 261.0677 + 63 -154.1066421486 0.229E-03 0.3974750910 0.0153445275 262.4382 + 64 -154.1066871217 0.230E-03 0.3978242359 0.0153509496 266.0129 + 69 -154.1066950861 0.217E-03 0.3977112276 0.0153555078 274.6133 + 74 -154.1066956814 0.219E-03 0.3976722129 0.0153578296 289.3275 + 78 -154.1066328234 0.213E-03 0.3970393366 0.0153555946 291.7680 + 80 -154.1066598630 0.209E-03 0.3973873056 0.0153541804 311.4891 + 91 -154.1065812600 0.200E-03 0.3966268580 0.0153523361 313.0811 + 95 -154.1064968947 0.191E-03 0.3960259788 0.0153399639 319.7480 + 97 -154.1064774371 0.188E-03 0.3959262219 0.0153362343 327.8682 + 103 -154.1064289541 0.172E-03 0.3956508788 0.0153268333 333.2512 + 109 -154.1064854829 0.169E-03 0.3960000023 0.0153360857 338.1508 + 113 -154.1064788750 0.157E-03 0.3960030863 0.0153343206 342.6561 + 118 -154.1064976045 0.154E-03 0.3960708827 0.0153387759 349.0531 + 120 -154.1064943937 0.154E-03 0.3960700591 0.0153372141 356.7908 + 123 -154.1064767246 0.151E-03 0.3959834893 0.0153331721 362.9093 + 124 -154.1064677460 0.150E-03 0.3959328975 0.0153317241 366.0677 + 127 -154.1064568337 0.140E-03 0.3958765135 0.0153296747 371.2091 + 128 -154.1064645533 0.139E-03 0.3959137326 0.0153313407 374.9431 + 129 -154.1064569287 0.138E-03 0.3958445131 0.0153305423 385.9488 + 142 -154.1065253002 0.127E-03 0.3963077857 0.0153395995 391.9820 + 148 -154.1064887870 0.122E-03 0.3960682360 0.0153342370 396.8377 + 153 -154.1064840705 0.121E-03 0.3961329705 0.0153310615 401.4971 + 158 -154.1064497774 0.118E-03 0.3959463148 0.0153241580 408.2490 +========== ================= =========== =============== =============== ================= + n_d = 1947202 + Using pt2-matching weight in selection + # PT2 weight 0.5294966 0.9430400 1.057041 + # Total weight 0.5294966 1.032951 1.264961 + +.. >>>>> [ RES MEM : 4.302559 GB ] [ VIRT MEM : 11.013962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2131.772282 s ] [ CPU TIME: 147476.877958 s ] <<<<< .. + +* Number of generators 1101924 + +.. >>>>> [ RES MEM : 4.302559 GB ] [ VIRT MEM : 11.013962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2131.775053 s ] [ CPU TIME: 147477.074714 s ] <<<<< .. + +* Number of selectors 1101924 +* Number of comb teeth 100 +* pt2_n_tasks_max 111 + Using pt2-matching weight in selection + # PT2 weight 0.9689726 1.748029 0.5903912 + # Total weight 0.9689726 1.914689 0.7065207 +* Correlation ratio 0.8665164302843845 + +Summary at N_det = 1124218 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.10128452 -154.04157846 -154.03189329 +# Excit. (au) 0.00000000 0.05970606 0.06939123 +# Excit. (eV) 0.00000000 1.62468532 1.88823215 +# PT2 -0.07858937 0.00012940 -0.08117499 0.00015072 -0.07458611 0.00011941 +# rPT2 -0.07731502 0.00012730 -0.07980747 0.00014818 -0.07346022 0.00011761 +# +# E+PT2 -154.17987389 0.00012940 -154.12275345 0.00015072 -154.10647941 0.00011941 +# E+rPT2 -154.17859954 0.00012730 -154.12138592 0.00014818 -154.10535351 0.00011761 +# Excit. (au) 0.00000000 0.00018300 0.05712044 0.00019865 0.07339448 0.00017608 +# Excit. (eV) 0.00000000 0.00497979 1.55432699 0.00540549 1.99716640 0.00479135 +# ============ ============================= ============================= ============================= + + N_det = 1124218 + N_states = 3 + N_sop = 97141 + + * State 1 + < S^2 > = 2.292101171401984E-011 + E = -154.101284518967 + Variance = 0.411017540824353 + PT norm = 0.128384349668655 + PT2 = -7.858937023287962E-002 + rPT2 = -7.731502219115451E-002 + E+PT2 = -154.179873889200 +/- 1.294031739017636E-004 + E+rPT2 = -154.178599541158 +/- 1.273048661946771E-004 + + * State 2 + < S^2 > = 1.155996932940596E-011 + E = -154.041578457674 + Variance = 0.422186171210955 + PT norm = 0.130901870076614 + PT2 = -8.117499004335439E-002 + rPT2 = -7.980746521737175E-002 + E+PT2 = -154.122753447718 +/- 1.507180149627375E-004 + E+rPT2 = -154.121385922892 +/- 1.481789246952267E-004 + + * State 3 + < S^2 > = 1.256686956104520E-010 + E = -154.031893293778 + Variance = 0.396213832561149 + PT norm = 0.123800409390172 + PT2 = -7.458611195152694E-002 + rPT2 = -7.346022083815611E-002 + E+PT2 = -154.106479405729 +/- 1.194091930030556E-004 + E+rPT2 = -154.105353514616 +/- 1.176066892159659E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.970606129298517E-002 1.62468531573367 + Delta E = 6.939122518937779E-002 1.88823215205448 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.712044148251040E-002 1.55432698950721 + Delta E = 7.339448347073048E-002 1.99716640100597 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.721361826675775E-002 1.55686245994113 + Delta E = 7.324602654239243E-002 1.99312668064481 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.860261105522 + Vee = 149.251673799817 + Vecp = 0.000000000000000E+000 + T = 154.057483179694 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.503715560171 + Vee = 149.030162707275 + Vecp = 0.000000000000000E+000 + T = 153.982154788178 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.403399775448 + Vee = 148.986484408924 + Vecp = 0.000000000000000E+000 + T = 153.935202465701 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0852 -154.21966743 + -0.0978 -154.21131253 + -0.1131 -154.20344702 + -0.2159 -154.19138903 + -0.2352 -154.19153928 + -0.3323 -154.18992637 + -0.3964 -154.18911050 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0897 -154.16282922 0.05683821 1.54664705 + -0.1040 -154.15618347 0.05512906 1.50013882 + -0.1170 -154.14952676 0.05392026 1.46724561 + -0.1876 -154.14844762 0.04294141 1.16849568 + -0.2527 -154.13326864 0.05827063 1.58562528 + -0.3216 -154.13508970 0.05483667 1.49218247 + -0.3887 -154.13370829 0.05540222 1.50757168 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0789 -154.13299138 0.08667605 2.35857644 + -0.0979 -154.12661042 0.08470211 2.30486270 + -0.1669 -154.11912736 0.08431966 2.29445573 + -0.2189 -154.11076377 0.08062525 2.19392567 + -0.2795 -154.11525700 0.07628227 2.07574717 + -0.3415 -154.11136850 0.07855788 2.13766953 + -0.4220 -154.11048347 0.07862703 2.13955137 + =========== =================== =================== =================== + +* Number of unique beta determinants 254631 +* Number of unique alpha determinants 254631 + +.. >>>>> [ RES MEM : 4.139801 GB ] [ VIRT MEM : 10.798645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2199.506384 s ] [ CPU TIME: 152178.816531 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 2836061 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.513537660241127 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9947569047 0.060452 0.631E-01 -153.9522807158 0.059710 0.664E-01 -153.9054985727 0.062875 0.564E-01 + 2 -154.1005798304 0.004232 0.503E-02 -154.0444252583 0.004207 0.522E-02 -154.0322501590 0.001462 0.177E-02 + 3 -154.1099127479 0.001007 0.550E-03 -154.0517707731 0.001119 0.650E-03 -154.0360650360 0.000128 0.169E-03 + 4 -154.1112489214 0.000047 0.128E-03 -154.0529628970 0.000102 0.241E-03 -154.0363116000 0.000020 0.378E-04 + 5 -154.1114498572 0.000024 0.237E-04 -154.0532823653 0.000041 0.497E-04 -154.0363600345 0.000004 0.179E-04 + 6 -154.1114868828 0.000013 0.596E-05 -154.0533668728 0.000024 0.159E-04 -154.0363847770 0.000006 0.434E-05 + 7 -154.1114949829 0.000003 0.884E-06 -154.0533865615 0.000007 0.183E-05 -154.0363955076 0.000003 0.120E-05 + 8 -154.1114968510 0.000001 0.257E-06 -154.0533904109 0.000002 0.491E-06 -154.0363972972 0.000003 0.167E-06 + 9 -154.1114973181 0.000000 0.381E-07 -154.0533911255 0.000001 0.820E-07 -154.0363974999 0.000002 0.126E-06 + 10 -154.1114973929 0.000000 0.508E-08 -154.0533912401 0.000001 0.279E-07 -154.0363975074 0.000002 0.754E-07 + 11 -154.1114974006 0.000000 0.135E-08 -154.0533912497 0.000000 0.150E-07 -154.0363974832 0.000001 0.570E-07 + 12 -154.1114974020 0.000000 0.410E-09 -154.0533912485 0.000000 0.522E-08 -154.0363974598 0.000000 0.202E-07 + 13 -154.1114974026 -0.000000 0.588E-10 -154.0533912535 0.000000 0.770E-09 -154.0363974735 0.000000 0.289E-08 + 14 -154.1114974028 -0.000000 0.628E-11 -154.0533912549 0.000000 0.904E-10 -154.0363974785 0.000000 0.355E-09 + 1 -154.1114974028 0.000000 0.628E-11 -154.0533912549 0.000000 0.904E-10 -154.0363974785 0.000000 0.355E-09 + 2 -154.1114974028 0.000000 0.130E-11 -154.0533912550 0.000000 0.201E-10 -154.0363974791 0.000000 0.822E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.893471 GB ] [ VIRT MEM : 14.554661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3236.926777 s ] [ CPU TIME: 223320.252522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.723988 GB ] [ VIRT MEM : 11.384239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3237.301943 s ] [ CPU TIME: 223328.267251 s ] <<<<< .. + +* Energy of state 1 -154.1114974027677 +* S^2 of state 1 0.3767956514353963E-11 +* Energy of state 2 -154.0533912550371 +* S^2 of state 2 0.7235428220854335E-10 +* Energy of state 3 -154.0363974791193 +* S^2 of state 3 0.3377253615930494E-09 +* Saved determinants 2836061 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9689726 1.748029 0.5903912 + # Total weight 0.9689726 1.990495 0.6469175 + +.. >>>>> [ RES MEM : 4.046288 GB ] [ VIRT MEM : 10.706165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3293.616485 s ] [ CPU TIME: 223950.354419 s ] <<<<< .. + +* Number of generators 2775803 + +.. >>>>> [ RES MEM : 4.046288 GB ] [ VIRT MEM : 10.706165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3293.622875 s ] [ CPU TIME: 223950.807444 s ] <<<<< .. + +* Number of selectors 2775803 +* Number of comb teeth 100 +* pt2_n_tasks_max 278 +* PT2 Energy denominator -154.1114974027677 +* PT2 Energy denominator -154.0533912550371 +* PT2 Energy denominator -154.0363974791193 + +.. >>>>> [ RES MEM : 5.634151 GB ] [ VIRT MEM : 12.306622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3296.567241 s ] [ CPU TIME: 224070.560200 s ] <<<<< .. + +* Number of generators 2062020 + +.. >>>>> [ RES MEM : 5.634151 GB ] [ VIRT MEM : 12.306622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3296.572048 s ] [ CPU TIME: 224070.906048 s ] <<<<< .. + +* Number of selectors 2062020 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 +* Number of tasks 2532693 +* Number of fragmented tasks 20439 +* Number of threads for PT2 72 +* Memory (Gb) 10.42460094913840 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1835233707 0.287E-03 0.3899846625 0.0144811198 157.1851 + 4 -154.1845385453 0.112E-02 0.3977976106 0.0146163447 186.9778 + 5 -154.1841997410 0.922E-03 0.3951478640 0.0145740764 197.2402 + 6 -154.1844312558 0.782E-03 0.3959612526 0.0146369442 219.5107 + 7 -154.1842423304 0.684E-03 0.3945048753 0.0146081450 230.1208 + 8 -154.1840388594 0.670E-03 0.3936670395 0.0145511316 264.4468 + 11 -154.1836132622 0.632E-03 0.3919236841 0.0144506010 289.8407 + 13 -154.1834545053 0.540E-03 0.3910522277 0.0144300267 304.3629 + 14 -154.1832576289 0.565E-03 0.3902484373 0.0143884551 327.1783 + 15 -154.1831036976 0.548E-03 0.3890379626 0.0143669001 371.3978 + 18 -154.1829662713 0.522E-03 0.3884233459 0.0143408669 376.3377 + 19 -154.1829382053 0.479E-03 0.3881959627 0.0143365732 400.9779 + 20 -154.1827988718 0.475E-03 0.3871470749 0.0143190470 410.3609 + 23 -154.1828706509 0.414E-03 0.3874070531 0.0143357115 416.2407 + 24 -154.1829459300 0.404E-03 0.3878259372 0.0143487059 424.1979 + 25 -154.1829751291 0.388E-03 0.3878242925 0.0143593112 427.9988 + 26 -154.1828478402 0.375E-03 0.3872172010 0.0143316572 458.0744 + 27 -154.1828426431 0.361E-03 0.3870078948 0.0143386067 467.7899 + 28 -154.1827757888 0.354E-03 0.3864611817 0.0143337611 473.2581 + 29 -154.1828241785 0.345E-03 0.3869119324 0.0143375348 494.0018 + 30 -154.1828461988 0.334E-03 0.3870547738 0.0143406546 510.0468 + 31 -154.1828453693 0.323E-03 0.3871909142 0.0143358590 516.4047 + 33 -154.1829785991 0.302E-03 0.3876471046 0.0143714071 531.4285 + 34 -154.1829245400 0.298E-03 0.3872850165 0.0143637935 549.3148 + 35 -154.1828431402 0.301E-03 0.3866828949 0.0143528424 575.6547 + 39 -154.1827939845 0.269E-03 0.3861031958 0.0143487244 579.1148 + 40 -154.1828588658 0.270E-03 0.3864188319 0.0143604648 581.2399 + 41 -154.1828429732 0.264E-03 0.3861463975 0.0143621919 595.1530 + 42 -154.1827572281 0.287E-03 0.3854159340 0.0143543150 626.2628 + 45 -154.1828322637 0.276E-03 0.3860666305 0.0143616940 647.4958 + 46 -154.1828236315 0.270E-03 0.3861172216 0.0143575035 653.3189 + 47 -154.1828418896 0.265E-03 0.3860585644 0.0143650376 664.5469 + 49 -154.1827645714 0.259E-03 0.3854044443 0.0143595147 666.8819 + 50 -154.1827589287 0.254E-03 0.3852650054 0.0143609697 682.6489 + 51 -154.1827751395 0.250E-03 0.3853642102 0.0143638302 689.6330 + 54 -154.1828069164 0.248E-03 0.3853819402 0.0143742286 697.3620 + 55 -154.1827662915 0.247E-03 0.3851790130 0.0143670044 700.8650 + 58 -154.1827312619 0.236E-03 0.3851658907 0.0143515637 725.0289 + 61 -154.1826842394 0.231E-03 0.3847488509 0.0143483462 735.2899 + 63 -154.1827002594 0.230E-03 0.3847404820 0.0143549421 746.7209 + 67 -154.1827623469 0.215E-03 0.3853477224 0.0143569782 753.6289 + 69 -154.1828152360 0.212E-03 0.3856478792 0.0143664904 782.8988 + 74 -154.1829244579 0.203E-03 0.3864423675 0.0143820675 810.2038 + 78 -154.1828682974 0.195E-03 0.3859454383 0.0143763186 823.2518 + 80 -154.1828832143 0.193E-03 0.3859972624 0.0143804241 826.0989 + 81 -154.1828806564 0.191E-03 0.3859834404 0.0143800425 848.1076 + 86 -154.1829087622 0.187E-03 0.3862093445 0.0143830029 858.3572 + 87 -154.1829167199 0.185E-03 0.3863056567 0.0143833066 864.4421 + 89 -154.1829017837 0.183E-03 0.3862933809 0.0143784825 874.8258 + 92 -154.1828663606 0.176E-03 0.3860666844 0.0143725962 885.6438 + 93 -154.1828816248 0.174E-03 0.3861695788 0.0143745935 903.1979 + 94 -154.1828888337 0.173E-03 0.3862051803 0.0143761319 911.8018 + 97 -154.1829134598 0.168E-03 0.3863684539 0.0143801004 933.3906 + 104 -154.1828400476 0.158E-03 0.3858181546 0.0143701649 948.0539 + 109 -154.1828806421 0.147E-03 0.3862469923 0.0143714758 951.8014 + 111 -154.1828560515 0.146E-03 0.3861671340 0.0143655891 954.3609 + 112 -154.1828448193 0.145E-03 0.3861159042 0.0143628664 959.2988 + 113 -154.1828566072 0.144E-03 0.3861431078 0.0143658294 980.2909 + 119 -154.1828497864 0.141E-03 0.3862172841 0.0143610711 988.8492 + 120 -154.1828400216 0.140E-03 0.3861828459 0.0143585989 1007.7976 + 123 -154.1828675953 0.139E-03 0.3863081047 0.0143648000 1012.2651 + 124 -154.1828430069 0.140E-03 0.3861527370 0.0143608852 1018.1964 + 125 -154.1828597875 0.140E-03 0.3862601641 0.0143634153 1020.6730 + 126 -154.1828580537 0.138E-03 0.3862101310 0.0143643093 1023.6323 + 128 -154.1828536883 0.136E-03 0.3862172816 0.0143623143 1031.6887 + 131 -154.1829120951 0.132E-03 0.3866739799 0.0143686734 1034.1144 + 133 -154.1829287137 0.132E-03 0.3867977943 0.0143710030 1040.3087 + 135 -154.1828953408 0.132E-03 0.3865814221 0.0143659391 1048.0832 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.238537 GB ] [ VIRT MEM : 14.546665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4356.457401 s ] [ CPU TIME: 298995.194292 s ] <<<<< .. + +* Number of generators 2035231 + +.. >>>>> [ RES MEM : 6.238537 GB ] [ VIRT MEM : 14.546665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4356.461928 s ] [ CPU TIME: 298995.198753 s ] <<<<< .. + +* Number of selectors 2035231 +* Number of comb teeth 100 +* pt2_n_tasks_max 204 +* Number of tasks 2473389 +* Number of fragmented tasks 20916 +* Number of threads for PT2 72 +* Memory (Gb) 10.42255774650723 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1250283056 0.825E-03 0.3834680704 0.0145888843 158.7284 + 4 -154.1234388779 0.183E-02 0.3749994192 0.0142870730 193.0512 + 6 -154.1241999468 0.149E-02 0.3800140703 0.0143963953 243.3286 + 7 -154.1246009775 0.131E-02 0.3828714061 0.0144507821 261.9345 + 8 -154.1245192766 0.114E-02 0.3828780002 0.0144123436 268.8758 + 10 -154.1251773260 0.102E-02 0.3857678514 0.0145555445 292.5011 + 11 -154.1251649894 0.919E-03 0.3862101682 0.0145346798 299.5884 + 12 -154.1252010448 0.838E-03 0.3866193793 0.0145355022 310.5423 + 13 -154.1249540093 0.778E-03 0.3845998896 0.0145078351 331.1804 + 14 -154.1249014469 0.721E-03 0.3847508181 0.0144817632 343.6976 + 17 -154.1252194734 0.646E-03 0.3869440079 0.0145263821 365.6128 + 18 -154.1250179509 0.642E-03 0.3860276395 0.0144851538 395.8194 + 19 -154.1251537013 0.627E-03 0.3869310897 0.0145061033 408.6792 + 20 -154.1251961704 0.596E-03 0.3875572247 0.0144970675 420.7555 + 24 -154.1252624970 0.490E-03 0.3880644066 0.0145090606 436.7116 + 25 -154.1251645600 0.480E-03 0.3874284279 0.0144927558 442.0895 + 27 -154.1251636826 0.483E-03 0.3872743161 0.0144968933 473.6150 + 28 -154.1252926015 0.483E-03 0.3879435354 0.0145240692 493.1429 + 30 -154.1253632653 0.478E-03 0.3883370964 0.0145420562 524.3224 + 32 -154.1253540227 0.453E-03 0.3881433755 0.0145436695 544.9464 + 33 -154.1254102756 0.442E-03 0.3884069372 0.0145568635 546.4841 + 35 -154.1254162333 0.428E-03 0.3884510835 0.0145559184 560.7956 + 40 -154.1253522119 0.376E-03 0.3880447013 0.0145478042 582.7544 + 42 -154.1253026588 0.358E-03 0.3876963191 0.0145402935 603.9355 + 43 -154.1252883303 0.350E-03 0.3875405223 0.0145400858 626.2604 + 47 -154.1252288445 0.335E-03 0.3872164186 0.0145314530 668.6274 + 50 -154.1252797414 0.328E-03 0.3875486100 0.0145389818 680.6609 + 54 -154.1253445971 0.308E-03 0.3881656039 0.0145425966 693.0191 + 55 -154.1253314472 0.302E-03 0.3881963933 0.0145374847 708.0685 + 56 -154.1252672235 0.304E-03 0.3877865523 0.0145266010 720.0120 + 62 -154.1254001844 0.287E-03 0.3885128122 0.0145528544 721.5844 + 63 -154.1254180210 0.283E-03 0.3884717841 0.0145608301 768.1875 + 73 -154.1253148583 0.257E-03 0.3880032461 0.0145375440 772.7433 + 74 -154.1252924956 0.254E-03 0.3877396586 0.0145372959 812.3534 + 78 -154.1253850080 0.249E-03 0.3883679449 0.0145529035 824.4806 + 81 -154.1253638856 0.236E-03 0.3883199675 0.0145455827 829.4854 + 83 -154.1253538772 0.232E-03 0.3881506843 0.0145468010 830.8260 + 84 -154.1253483107 0.229E-03 0.3880938808 0.0145465475 836.8216 + 85 -154.1253312855 0.227E-03 0.3879685354 0.0145437694 845.1314 + 86 -154.1253713218 0.228E-03 0.3881521741 0.0145529283 857.0504 + 87 -154.1253641944 0.225E-03 0.3880690795 0.0145523235 875.2084 + 91 -154.1253107141 0.227E-03 0.3878398713 0.0145398386 879.1980 + 96 -154.1254547900 0.220E-03 0.3886643110 0.0145668088 888.0306 + 100 -154.1254850929 0.213E-03 0.3888577245 0.0145726003 898.5515 + 103 -154.1255034887 0.208E-03 0.3888752986 0.0145781121 917.4140 + 109 -154.1254580323 0.192E-03 0.3885741983 0.0145705479 949.3922 + 111 -154.1254238172 0.191E-03 0.3884113614 0.0145634786 953.6801 + 113 -154.1254318501 0.188E-03 0.3884058078 0.0145661338 962.1404 + 114 -154.1254469542 0.187E-03 0.3884395820 0.0145698905 992.9339 + 120 -154.1255371708 0.186E-03 0.3890099448 0.0145853441 1013.5875 + 124 -154.1254836378 0.179E-03 0.3887526340 0.0145734799 1019.6994 + 127 -154.1254635731 0.178E-03 0.3885966927 0.0145709349 1024.4025 + 128 -154.1254824734 0.177E-03 0.3887614049 0.0145729103 1025.7771 + 131 -154.1254753116 0.174E-03 0.3886341600 0.0145744054 1028.6665 + 134 -154.1254618098 0.164E-03 0.3886019431 0.0145705729 1040.0372 + 135 -154.1254489849 0.163E-03 0.3885305523 0.0145682417 1050.8618 + 138 -154.1254769337 0.160E-03 0.3886105318 0.0145761379 1057.0091 + 141 -154.1255415115 0.162E-03 0.3889903875 0.0145879011 1058.1250 + 142 -154.1255371336 0.161E-03 0.3890137000 0.0145858656 1063.1062 + 146 -154.1255179479 0.159E-03 0.3888397121 0.0145826775 1069.5870 + 148 -154.1255299906 0.157E-03 0.3889108287 0.0145843211 1072.4000 + 150 -154.1255284917 0.156E-03 0.3889145105 0.0145837450 1077.5164 + 151 -154.1255291796 0.155E-03 0.3889198923 0.0145837922 1097.3754 + 152 -154.1255037265 0.156E-03 0.3887974777 0.0145785689 1117.7556 + 159 -154.1254813930 0.150E-03 0.3887221479 0.0145729134 1163.4503 + 169 -154.1255427086 0.146E-03 0.3892127989 0.0145795106 1192.2474 + 177 -154.1255749772 0.141E-03 0.3894292756 0.0145846232 1197.4944 + 178 -154.1255627337 0.140E-03 0.3893875399 0.0145815907 1205.3194 + 182 -154.1254987557 0.135E-03 0.3889899153 0.0145696749 1208.2357 + 192 -154.1254950008 0.130E-03 0.3889383297 0.0145705507 1215.8661 + 197 -154.1254636846 0.130E-03 0.3887712904 0.0145646318 1217.9220 + 199 -154.1254462982 0.129E-03 0.3886831609 0.0145610842 1224.7225 + 202 -154.1254568353 0.128E-03 0.3888191376 0.0145602957 1225.8107 + 203 -154.1254593003 0.127E-03 0.3888259380 0.0145611125 1241.1321 + 208 -154.1254609410 0.126E-03 0.3888523043 0.0145609114 1253.6807 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.310810 GB ] [ VIRT MEM : 14.629768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5621.625700 s ] [ CPU TIME: 388304.124634 s ] <<<<< .. + +* Number of generators 2007229 + +.. >>>>> [ RES MEM : 7.310810 GB ] [ VIRT MEM : 14.629768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5621.630497 s ] [ CPU TIME: 388304.469680 s ] <<<<< .. + +* Number of selectors 2007229 +* Number of comb teeth 100 +* pt2_n_tasks_max 201 +* Number of tasks 2332371 +* Number of fragmented tasks 15963 +* Number of threads for PT2 72 +* Memory (Gb) 10.42042746704072 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1065806050 0.141E-02 0.3784520126 0.0141429509 145.4815 + 4 -154.1074634331 0.138E-02 0.3838860015 0.0142862583 148.4614 + 5 -154.1077955400 0.111E-02 0.3862228170 0.0143272578 187.7769 + 6 -154.1079322815 0.908E-03 0.3877453033 0.0143328595 212.3954 + 7 -154.1082825287 0.822E-03 0.3911025211 0.0143622335 246.6694 + 9 -154.1078834214 0.685E-03 0.3884344859 0.0142994227 264.8338 + 12 -154.1080760744 0.548E-03 0.3890356825 0.0143509241 338.9174 + 17 -154.1080098145 0.420E-03 0.3885563144 0.0143456883 344.7354 + 19 -154.1080778621 0.393E-03 0.3887335951 0.0143603189 362.3766 + 20 -154.1079898990 0.383E-03 0.3883551503 0.0143399804 372.1707 + 22 -154.1080223452 0.366E-03 0.3888241012 0.0143325658 410.1933 + 28 -154.1080406527 0.308E-03 0.3880609320 0.0143594632 445.1774 + 29 -154.1081172443 0.307E-03 0.3889325180 0.0143621631 461.2784 + 31 -154.1081806626 0.290E-03 0.3892048940 0.0143769915 462.3685 + 32 -154.1082478633 0.276E-03 0.3894826451 0.0143947763 489.7313 + 35 -154.1083939819 0.265E-03 0.3900470281 0.0144279653 524.0834 + 39 -154.1083303521 0.240E-03 0.3899498506 0.0144094941 527.1621 + 40 -154.1082732943 0.241E-03 0.3895548337 0.0144018515 533.4741 + 41 -154.1081507982 0.265E-03 0.3888498164 0.0143801798 556.9158 + 42 -154.1081513636 0.259E-03 0.3888164010 0.0143815601 563.2934 + 43 -154.1081501887 0.268E-03 0.3887247973 0.0143836172 573.3565 + 45 -154.1080275879 0.285E-03 0.3878880134 0.0143672216 579.9497 + 47 -154.1080041616 0.275E-03 0.3877460659 0.0143631285 589.4575 + 48 -154.1080026399 0.257E-03 0.3877346415 0.0143631619 605.7739 + 50 -154.1079597468 0.250E-03 0.3874817539 0.0143561989 607.9675 + 52 -154.1079940418 0.243E-03 0.3877217411 0.0143619810 616.9224 + 54 -154.1079614385 0.247E-03 0.3873217741 0.0143632616 639.8038 + 56 -154.1079185853 0.243E-03 0.3869919073 0.0143576042 641.0900 + 58 -154.1079292704 0.238E-03 0.3870454934 0.0143595544 659.0625 + 68 -154.1077648118 0.225E-03 0.3859315151 0.0143383157 663.4403 + 69 -154.1077296255 0.224E-03 0.3856721179 0.0143334538 673.6124 + 71 -154.1077006905 0.219E-03 0.3855069977 0.0143286332 678.8374 + 74 -154.1076870250 0.216E-03 0.3856409491 0.0143200627 697.5536 + 77 -154.1076623403 0.206E-03 0.3854875710 0.0143138712 722.6104 + 80 -154.1076444640 0.202E-03 0.3854157252 0.0143098905 731.1616 + 82 -154.1075972023 0.200E-03 0.3851983123 0.0143013433 758.4159 + 87 -154.1075616327 0.185E-03 0.3847785182 0.0143017141 772.4927 + 91 -154.1074978970 0.185E-03 0.3843599215 0.0142919650 777.7955 + 96 -154.1075306256 0.176E-03 0.3844371146 0.0143016719 783.8681 + 100 -154.1074946470 0.171E-03 0.3840688119 0.0142998339 796.9246 + 103 -154.1075446041 0.172E-03 0.3844192902 0.0143066490 815.7155 + 111 -154.1075307364 0.171E-03 0.3840460056 0.0143120754 818.5589 + 112 -154.1075419073 0.170E-03 0.3840475601 0.0143158378 820.4764 + 113 -154.1075530030 0.169E-03 0.3840962408 0.0143188052 840.7119 + 118 -154.1075604836 0.163E-03 0.3840852615 0.0143198833 845.0685 + 120 -154.1075796394 0.161E-03 0.3842203888 0.0143218369 864.3025 + 123 -154.1075914259 0.158E-03 0.3843037380 0.0143231710 892.2859 + 128 -154.1075516258 0.146E-03 0.3839777545 0.0143185171 894.2816 + 131 -154.1075749701 0.144E-03 0.3840784995 0.0143241446 926.4915 + 151 -154.1075741541 0.141E-03 0.3842171500 0.0143194385 936.9875 + 152 -154.1076012584 0.143E-03 0.3844027266 0.0143232496 944.9124 + 155 -154.1075762696 0.141E-03 0.3841880851 0.0143205067 951.0590 + 158 -154.1075992061 0.140E-03 0.3843566737 0.0143238247 955.4138 + 159 -154.1075954378 0.139E-03 0.3843328167 0.0143231896 961.3235 + 160 -154.1075921431 0.138E-03 0.3843119425 0.0143225035 964.2638 + 163 -154.1075727778 0.136E-03 0.3841330516 0.0143202681 986.0278 + 170 -154.1075590248 0.132E-03 0.3841082709 0.0143159993 992.1402 +========== ================= =========== =============== =============== ================= + n_d = 4912201 + Using pt2-matching weight in selection + # PT2 weight 0.9689726 1.748029 0.5903912 + # Total weight 0.9689726 1.990495 0.6469175 + +.. >>>>> [ RES MEM : 6.605068 GB ] [ VIRT MEM : 13.154140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6626.834756 s ] [ CPU TIME: 458922.727417 s ] <<<<< .. + +* Number of generators 2775803 + +.. >>>>> [ RES MEM : 6.605068 GB ] [ VIRT MEM : 13.154140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6626.840920 s ] [ CPU TIME: 458922.733523 s ] <<<<< .. + +* Number of selectors 2775803 +* Number of comb teeth 100 +* pt2_n_tasks_max 278 + Using pt2-matching weight in selection + # PT2 weight 1.045485 1.529241 0.6254694 + # Total weight 1.045485 1.741360 0.6853542 +* Correlation ratio 0.8791539300538149 + +Summary at N_det = 2836061 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.11149740 -154.05339126 -154.03639748 +# Excit. (au) 0.00000000 0.05810615 0.07509992 +# Excit. (eV) 0.00000000 1.58114943 2.04357381 +# PT2 -0.07140432 0.00013109 -0.07209418 0.00012517 -0.07115999 0.00013032 +# rPT2 -0.07039294 0.00012924 -0.07105920 0.00012337 -0.07015560 0.00012848 +# +# E+PT2 -154.18290173 0.00013109 -154.12548544 0.00012517 -154.10755747 0.00013032 +# E+rPT2 -154.18189034 0.00012924 -154.12445046 0.00012337 -154.10655308 0.00012848 +# Excit. (au) 0.00000000 0.00018540 0.05741629 0.00018125 0.07534426 0.00018485 +# Excit. (eV) 0.00000000 0.00504486 1.56237736 0.00493218 2.05022242 0.00502999 +# ============ ============================= ============================= ============================= + + N_det = 2836061 + N_states = 3 + N_sop = 184394 + + * State 1 + < S^2 > = 3.767956514353963E-012 + E = -154.111497402768 + Variance = 0.386600251651133 + PT norm = 0.119865513061182 + PT2 = -7.140432296935784E-002 + rPT2 = -7.039293548844375E-002 + E+PT2 = -154.182901725737 +/- 1.310941881237463E-004 + E+rPT2 = -154.181890338256 +/- 1.292373394740385E-004 + + * State 2 + < S^2 > = 7.235428220854335E-011 + E = -154.053391255037 + Variance = 0.389007284612478 + PT norm = 0.120685712668836 + PT2 = -7.209418366774042E-002 + rPT2 = -7.105920343900037E-002 + E+PT2 = -154.125485438705 +/- 1.251693450671214E-004 + E+rPT2 = -154.124450458476 +/- 1.233724206718629E-004 + + * State 3 + < S^2 > = 3.377253615930494E-010 + E = -154.036397479119 + Variance = 0.384077079259176 + PT norm = 0.119652056514214 + PT2 = -7.115999129058778E-002 + rPT2 = -7.015560059289772E-002 + E+PT2 = -154.107557470410 +/- 1.303201569022576E-004 + E+rPT2 = -154.106553079712 +/- 1.284807475524219E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.810614773062639E-002 1.58114943319651 + Delta E = 7.509992364839491E-002 2.04357381012842 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.741628703224380E-002 1.56237736010558 + Delta E = 7.534425532716496E-002 2.05022241635147 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.743987978007681E-002 1.56301935172472 + Delta E = 7.533725854395357E-002 2.05003202410829 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.987261234270 + Vee = 149.324044165085 + Vecp = 0.000000000000000E+000 + T = 154.101900059373 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.672720693935 + Vee = 149.130705697885 + Vecp = 0.000000000000000E+000 + T = 154.038804133969 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.494860396330 + Vee = 149.052131625239 + Vecp = 0.000000000000000E+000 + T = 153.956511684927 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0773 -154.21535552 + -0.0852 -154.21756737 + -0.0978 -154.21305944 + -0.1131 -154.20655472 + -0.2159 -154.19359180 + -0.2352 -154.19344337 + -0.3323 -154.19164789 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0798 -154.14934266 0.06601286 1.79630215 + -0.0897 -154.15613059 0.06143677 1.67178036 + -0.1040 -154.15500018 0.05805926 1.57987355 + -0.1170 -154.15076464 0.05579008 1.51812591 + -0.1876 -154.14908226 0.04450954 1.21116688 + -0.2527 -154.13576407 0.05767929 1.56953408 + -0.3216 -154.13684206 0.05480583 1.49134304 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0735 -154.13201931 0.08333621 2.26769467 + -0.0789 -154.13264249 0.08492488 2.31092455 + -0.0979 -154.12746854 0.08559089 2.32904774 + -0.1669 -154.12005755 0.08649717 2.35370876 + -0.2189 -154.11240058 0.08119122 2.20932658 + -0.2795 -154.11602508 0.07741829 2.10665977 + -0.3415 -154.11257958 0.07906830 2.15155899 + =========== =================== =================== =================== + +* Number of unique beta determinants 632699 +* Number of unique alpha determinants 632699 + +.. >>>>> [ RES MEM : 6.398571 GB ] [ VIRT MEM : 13.938366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6963.723431 s ] [ CPU TIME: 482312.961365 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 7472331 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.77904599905014 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0209665041 0.042734 0.462E-01 -153.9463172961 0.040399 0.795E-01 -153.9347052152 0.050320 0.458E-01 + 2 -154.1138826033 0.001650 0.337E-02 -154.0468607963 0.002988 0.647E-02 -154.0350727280 0.001245 0.183E-02 + 3 -154.1193273964 0.000364 0.305E-03 -154.0583925346 0.000256 0.559E-03 -154.0385111879 0.000165 0.159E-03 + 4 -154.1199423415 0.000104 0.107E-03 -154.0598196679 0.000033 0.148E-03 -154.0387405826 0.000024 0.359E-04 + 5 -154.1200730871 0.000029 0.146E-04 -154.0600940064 0.000010 0.312E-04 -154.0387746571 0.000004 0.425E-05 + 6 -154.1201054312 0.000009 0.501E-05 -154.0601620933 0.000003 0.799E-05 -154.0387820470 0.000001 0.148E-05 + 7 -154.1201139457 0.000003 0.819E-06 -154.0601788632 0.000001 0.128E-05 -154.0387845292 0.000000 0.395E-06 + 8 -154.1201157843 0.000001 0.175E-06 -154.0601816577 0.000001 0.226E-06 -154.0387855807 0.000000 0.136E-06 + 9 -154.1201161324 0.000000 0.307E-07 -154.0601821009 0.000000 0.367E-07 -154.0387858772 0.000000 0.261E-07 + 10 -154.1201161936 0.000000 0.525E-08 -154.0601821709 0.000000 0.872E-08 -154.0387859309 0.000000 0.424E-08 + 11 -154.1201162033 0.000000 0.668E-09 -154.0601821850 0.000000 0.206E-08 -154.0387859388 0.000000 0.610E-09 + 12 -154.1201162049 0.000000 0.224E-09 -154.0601821886 0.000000 0.603E-09 -154.0387859399 0.000000 0.917E-10 + 13 -154.1201162053 0.000000 0.522E-10 -154.0601821897 0.000000 0.190E-09 -154.0387859400 0.000000 0.261E-10 + 14 -154.1201162054 0.000000 0.150E-10 -154.0601821901 0.000000 0.384E-10 -154.0387859401 0.000000 0.613E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.554947 GB ] [ VIRT MEM : 23.097782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11673.435145 s ] [ CPU TIME: 806592.419816 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.981461 GB ] [ VIRT MEM : 14.522572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11674.344887 s ] [ CPU TIME: 806599.898851 s ] <<<<< .. + +* Energy of state 1 -154.1201162053776 +* S^2 of state 1 0.1923323142315051E-09 +* Energy of state 2 -154.0601821901155 +* S^2 of state 2 0.6940846794301149E-10 +* Energy of state 3 -154.0387859400695 +* S^2 of state 3 0.5325575327615300E-10 +* Saved determinants 7472331 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.045485 1.529241 0.6254694 + # Total weight 1.045485 1.712078 0.6580388 + +.. >>>>> [ RES MEM : 7.005207 GB ] [ VIRT MEM : 14.543350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11824.244119 s ] [ CPU TIME: 808128.588569 s ] <<<<< .. + +* Number of generators 7332304 + +.. >>>>> [ RES MEM : 7.005207 GB ] [ VIRT MEM : 14.543350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11824.260889 s ] [ CPU TIME: 808129.793530 s ] <<<<< .. + +* Number of selectors 7332304 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1201162053776 +* PT2 Energy denominator -154.0601821901155 +* PT2 Energy denominator -154.0387859400695 + +.. >>>>> [ RES MEM : 10.952316 GB ] [ VIRT MEM : 18.498432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11832.745703 s ] [ CPU TIME: 808413.993984 s ] <<<<< .. + +* Number of generators 6255903 + +.. >>>>> [ RES MEM : 10.952316 GB ] [ VIRT MEM : 18.498432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11832.759265 s ] [ CPU TIME: 808414.007458 s ] <<<<< .. + +* Number of selectors 6255903 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7038981 +* Number of fragmented tasks 22091 +* Number of threads for PT2 72 +* Memory (Gb) 12.52765331719071 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1862004892 0.160E-02 0.3680188237 0.0128441785 525.7833 + 4 -154.1860907679 0.105E-02 0.3677493842 0.0128139923 594.6423 + 5 -154.1854129417 0.108E-02 0.3636208688 0.0126990357 653.5044 + 6 -154.1846575569 0.116E-02 0.3600411947 0.0125307664 709.0623 + 7 -154.1845974589 0.975E-03 0.3595744252 0.0125246806 761.6143 + 8 -154.1842771759 0.836E-03 0.3576168092 0.0124758959 843.5793 + 9 -154.1841700009 0.742E-03 0.3560793944 0.0124887915 966.6527 + 11 -154.1843920361 0.616E-03 0.3570803552 0.0125463443 1025.7229 + 12 -154.1845076671 0.574E-03 0.3580358130 0.0125584919 1067.4923 + 13 -154.1843412552 0.553E-03 0.3571483980 0.0125282970 1113.8008 + 14 -154.1844512684 0.524E-03 0.3579022641 0.0125441285 1206.6054 + 15 -154.1843754777 0.493E-03 0.3573727343 0.0125300911 1235.4883 + 17 -154.1844125056 0.431E-03 0.3573373775 0.0125449485 1310.0198 + 18 -154.1842973588 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6223753 + +.. >>>>> [ RES MEM : 10.075565 GB ] [ VIRT MEM : 18.181015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16104.465841 s ] [ CPU TIME: 1110441.841880 s ] <<<<< .. + +* Number of selectors 6223753 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6934643 +* Number of fragmented tasks 22055 +* Number of threads for PT2 72 +* Memory (Gb) 12.52534538622946 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.277E-03 0.3790009935 0.0137638233 1357.7778 + 39 -154.1083713588 0.291E-03 0.3805059947 0.0137816159 1373.0587 + 40 -154.1083593627 0.284E-03 0.3803542842 0.0137808068 1394.8878 + 41 -154.1083281854 0.279E-03 0.3801744602 0.0137766062 1445.3714 + 42 -154.1082519983 0.283E-03 0.3794735810 0.0137702650 1448.3928 + 43 -154.1082470349 0.276E-03 0.3793579249 0.0137717925 1480.5389 + 45 -154.1083966047 0.268E-03 0.3802645208 0.0137965506 1500.7001 + 46 -154.1084111565 0.262E-03 0.3803098736 0.0138000440 1531.7999 + 47 -154.1084805666 0.265E-03 0.3806115773 0.0138150832 1546.3869 + 49 -154.1085103076 0.258E-03 0.3807780309 0.0138212564 1564.7938 + 50 -154.1085739041 0.260E-03 0.3811470234 0.0138329294 1583.7228 + 51 -154.1084846574 0.271E-03 0.3805722413 0.0138181090 1598.0199 + 54 -154.1083449164 0.270E-03 0.3795180755 0.0138031847 1653.3560 + 58 -154.1082317153 0.278E-03 0.3789187844 0.0137814917 1682.5575 + 61 -154.1082113276 0.266E-03 0.3787734858 0.0137796768 1693.0418 + 62 -154.1082027664 0.262E-03 0.3787093363 0.0137781840 1718.7688 + 63 -154.1081800981 0.258E-03 0.3784530278 0.0137779226 1747.0634 + 68 -154.1081137742 0.245E-03 0.3781101244 0.0137627703 1789.5408 + 74 -154.1081340746 0.234E-03 0.3783146847 0.0137627744 1850.3740 + 80 -154.1080170760 0.230E-03 0.3774110388 0.0137471430 1878.0049 + 82 -154.1080064827 0.224E-03 0.3773388385 0.0137448688 1901.0369 + 84 -154.1080309698 0.219E-03 0.3776192836 0.0137449355 1912.7011 + 86 -154.1080227773 0.214E-03 0.3776464633 0.0137405956 1925.4763 + 87 -154.1080481553 0.207E-03 0.3777504340 0.0137473762 1936.5010 + 89 -154.1080818512 0.207E-03 0.3780382117 0.0137515706 1940.7150 + 91 -154.1081417416 0.207E-03 0.3783912617 0.0137616771 1982.9998 + 92 -154.1081399749 0.205E-03 0.3783797184 0.0137617589 1991.1442 + 94 -154.1081692081 0.205E-03 0.3785608825 0.0137680594 2008.3232 + 96 -154.1081630511 0.201E-03 0.3785115616 0.0137682256 2017.9590 + 98 -154.1081244037 0.199E-03 0.3782909891 0.0137617560 2032.4691 + 103 -154.1081154986 0.195E-03 0.3782042406 0.0137614280 2058.0104 + 104 -154.1081401960 0.195E-03 0.3783524584 0.0137659700 2108.4054 + 113 -154.1081276711 0.186E-03 0.3781812420 0.0137664022 2111.6123 + 114 -154.1081612738 0.187E-03 0.3783299584 0.0137736335 2116.9835 + 117 -154.1081764488 0.185E-03 0.3784683648 0.0137744263 2142.1387 + 119 -154.1082134483 0.173E-03 0.3787344000 0.0137783163 2187.7564 + 120 -154.1082101922 0.172E-03 0.3787320238 0.0137773502 2196.7997 + 126 -154.1081317116 0.172E-03 0.3781713915 0.0137668905 2204.2378 + 131 -154.1081207485 0.162E-03 0.3781618330 0.0137618500 2212.1002 + 134 -154.1081092134 0.159E-03 0.3781011008 0.0137595360 2242.4602 + 138 -154.1080709431 0.157E-03 0.3778751212 0.0137531991 2255.4968 + 139 -154.1080625509 0.156E-03 0.3777828942 0.0137528688 2259.4345 + 141 -154.1080533494 0.154E-03 0.3777178391 0.0137513419 2266.5228 + 142 -154.1080624943 0.153E-03 0.3778211347 0.0137518632 2268.7350 + 143 -154.1080551000 0.146E-03 0.3777192972 0.0137527808 2276.9745 + 145 -154.1080537335 0.144E-03 0.3777267570 0.0137522025 2278.0874 + 146 -154.1080422231 0.143E-03 0.3776520926 0.0137502378 2288.7697 + 147 -154.1080208172 0.144E-03 0.3774937994 0.0137474075 2300.3091 + 148 -154.1080424276 0.145E-03 0.3775807309 0.0137524837 2310.7458 + 150 -154.1080437241 0.144E-03 0.3775343024 0.0137547701 2318.5954 + 152 -154.1080447243 0.142E-03 0.3775187427 0.0137551378 2326.9220 + 153 -154.1080391265 0.141E-03 0.3774818272 0.0137544664 2341.0160 + 156 -154.1080668556 0.141E-03 0.3776477181 0.0137593666 2361.4981 + 158 -154.1080547319 0.140E-03 0.3775794355 0.0137573353 2364.2045 + 160 -154.1080512684 0.138E-03 0.3775695271 0.0137565649 2381.7948 + 161 -154.1080610472 0.138E-03 0.3776460886 0.0137580201 2399.0566 + 165 -154.1080480321 0.133E-03 0.3774348156 0.0137603478 2402.6809 + 169 -154.1080100393 0.133E-03 0.3771861290 0.0137547209 2410.8511 + 171 -154.1080124176 0.134E-03 0.3771903645 0.0137550805 2418.5421 + 172 -154.1080155212 0.133E-03 0.3772185963 0.0137553445 2448.6951 +========== ================= =========== =============== =============== ================= + n_d = 12942456 + Using pt2-matching weight in selection + # PT2 weight 1.045485 1.529241 0.6254694 + # Total weight 1.045485 1.712078 0.6580388 + +.. >>>>> [ RES MEM : 9.193832 GB ] [ VIRT MEM : 15.699959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22963.769203 s ] [ CPU TIME: 1593272.086320 s ] <<<<< .. + +* Number of generators 7332304 + +.. >>>>> [ RES MEM : 9.193832 GB ] [ VIRT MEM : 15.699959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22963.784527 s ] [ CPU TIME: 1593272.101554 s ] <<<<< .. + +* Number of selectors 7332304 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8930364 1.189739 0.9411944 + # Total weight 0.8930364 1.331984 0.9902040 +* Correlation ratio 0.8907328238783934 + +Summary at N_det = 7472331 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12011621 -154.06018219 -154.03878594 +# Excit. (au) 0.00000000 0.05993402 0.08133027 +# Excit. (eV) 0.00000000 1.63088826 2.21311011 +# PT2 -0.06467995 0.00012420 -0.06671248 0.00012931 -0.06921602 0.00013195 +# rPT2 -0.06387812 0.00012266 -0.06584769 0.00012764 -0.06827696 0.00013016 +# +# E+PT2 -154.18479616 0.00012420 -154.12689467 0.00012931 -154.10800196 0.00013195 +# E+rPT2 -154.18399432 0.00012266 -154.12602988 0.00012764 -154.10706290 0.00013016 +# Excit. (au) 0.00000000 0.00017565 0.05790149 0.00017930 0.07679420 0.00018121 +# Excit. (eV) 0.00000000 0.00477966 1.57558049 0.00487897 2.08967745 0.00493092 +# ============ ============================= ============================= ============================= + + N_det = 7472331 + N_states = 3 + N_sop = 347484 + + * State 1 + < S^2 > = 1.923323142315051E-010 + E = -154.120116205378 + Variance = 0.360883509243877 + PT norm = 0.112038496331573 + PT2 = -6.467995466534536E-002 + rPT2 = -6.387811664312124E-002 + E+PT2 = -154.184796160043 +/- 1.242026807661560E-004 + E+rPT2 = -154.183994322021 +/- 1.226629389339957E-004 + + * State 2 + < S^2 > = 6.940846794301149E-011 + E = -154.060182190116 + Variance = 0.367738474666954 + PT norm = 0.114599786237008 + PT2 = -6.671247695882321E-002 + rPT2 = -6.584769191148918E-002 + E+PT2 = -154.126894667074 +/- 1.293128353023781E-004 + E+rPT2 = -154.126029882027 +/- 1.276365700594178E-004 + + * State 3 + < S^2 > = 5.325575327615300E-011 + E = -154.038785940070 + Variance = 0.377113959678577 + PT norm = 0.117275782785716 + PT2 = -6.921601941235439E-002 + rPT2 = -6.827696472031704E-002 + E+PT2 = -154.108001959482 +/- 1.319468806222442E-004 + E+rPT2 = -154.107062904790 +/- 1.301567554691370E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.993401526211528E-002 1.63088826160363 + Delta E = 8.133026530811094E-002 2.21311010824182 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.790149296863743E-002 1.57558049129350 + Delta E = 7.679420056110192E-002 2.08967745122030 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.796443999372514E-002 1.57729336776055 + Delta E = 7.693141723089525E-002 2.09341130844785 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.049766339539 + Vee = 149.346441751202 + Vecp = 0.000000000000000E+000 + T = 154.133388775915 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.731392404313 + Vee = 149.155507985825 + Vecp = 0.000000000000000E+000 + T = 154.065882621328 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.521657924821 + Vee = 149.068183555987 + Vecp = 0.000000000000000E+000 + T = 153.964868821720 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0704 -154.20462399 + -0.0773 -154.20986554 + -0.0852 -154.21341437 + -0.0978 -154.21200586 + -0.1131 -154.20741778 + -0.2159 -154.19521460 + -0.2352 -154.19485636 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0711 -154.14598597 0.05863801 1.59562223 + -0.0798 -154.14811869 0.06174684 1.68021784 + -0.0897 -154.15337023 0.06004414 1.63388491 + -0.1040 -154.15364477 0.05836109 1.58808688 + -0.1170 -154.15073656 0.05668122 1.54237507 + -0.1876 -154.14929110 0.04592349 1.24964237 + -0.2527 -154.13741357 0.05744279 1.56309864 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0702 -154.12559194 0.07903205 2.15057236 + -0.0735 -154.12988410 0.07998144 2.17640664 + -0.0789 -154.13160608 0.08180829 2.22611777 + -0.0979 -154.12772962 0.08427624 2.29327417 + -0.1669 -154.12061597 0.08680180 2.36199833 + -0.2189 -154.11342834 0.08178626 2.22551839 + -0.2795 -154.11654411 0.07831224 2.13098556 + =========== =================== =================== =================== + +* Number of unique beta determinants 1388458 +* Number of unique alpha determinants 1388458 + +.. >>>>> [ RES MEM : 13.390751 GB ] [ VIRT MEM : 22.335400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25157.353984 s ] [ CPU TIME: 1745964.916926 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 19731377 +* Number of threads for diagonalization 72 +* Memory(Gb) 30.26966321095824 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9451750359 0.063393 0.605E-01 -153.8458302632 0.146070 0.536E+00 -153.6000553464 0.838234 0.190E+04 + 2 -154.0761106362 0.007064 0.376E-01 -154.0537642086 0.002191 0.265E-01 -153.8603591567 0.268174 0.180E+00 + 3 -154.1223900652 0.002578 0.183E-02 -154.0658010132 0.000985 0.621E-03 -154.0259300510 0.105611 0.248E-01 + 4 -154.1261890850 0.001262 0.432E-03 -154.0666566967 0.000514 0.986E-04 -154.0419939266 0.091908 0.511E-02 + 5 -154.1269683770 0.000540 0.801E-04 -154.0668204392 0.000201 0.210E-04 -154.0421012391 0.060188 0.301E-02 + 6 -154.1271541660 0.000118 0.131E-04 -154.0668626450 0.000052 0.656E-05 -154.0411635105 0.032678 0.166E-02 + 7 -154.1271851526 0.000023 0.348E-05 -154.0668763988 0.000008 0.184E-05 -154.0407980207 0.014969 0.747E-03 + 8 -154.1271928107 0.000003 0.907E-06 -154.0668802465 0.000001 0.312E-06 -154.0411796857 0.004873 0.384E-03 + 9 -154.1271948962 0.000000 0.161E-06 -154.0668809735 0.000000 0.513E-07 -154.0417494750 0.001337 0.156E-03 + 10 -154.1271952806 0.000000 0.195E-07 -154.0668810902 0.000000 0.911E-08 -154.0419695026 0.000293 0.322E-04 + 11 -154.1271953270 0.000000 0.250E-08 -154.0668811093 0.000000 0.165E-08 -154.0420170957 0.000133 0.103E-04 + 12 -154.1271953324 -0.000000 0.291E-09 -154.0668811127 0.000000 0.277E-09 -154.0420327709 0.000036 0.430E-05 + 13 -154.1271953331 -0.000000 0.456E-10 -154.0668811133 -0.000000 0.464E-10 -154.0420398666 0.000007 0.140E-05 + 14 -154.1271953332 -0.000000 0.593E-11 -154.0668811134 -0.000000 0.664E-11 -154.0420424893 0.000001 0.240E-06 + 1 -154.1271953332 0.000000 0.593E-11 -154.0668811133 0.000000 0.664E-11 -154.0420424893 0.000001 0.240E-06 + 2 -154.1271953332 0.000000 0.197E-11 -154.0668811133 0.000000 0.191E-11 -154.0420429404 0.000001 0.691E-07 + 3 -154.1271953332 0.000000 0.303E-12 -154.0668811133 0.000000 0.296E-12 -154.0420430498 0.000000 0.165E-07 + 4 -154.1271953332 0.000000 0.725E-13 -154.0668811133 0.000000 0.845E-13 -154.0420430672 0.000000 0.572E-08 + 5 -154.1271953332 0.000000 0.194E-13 -154.0668811133 0.000000 0.225E-13 -154.0420430728 0.000000 0.315E-08 + 6 -154.1271953332 0.000000 0.565E-14 -154.0668811133 0.000000 0.853E-14 -154.0420430757 0.000000 0.902E-09 + 7 -154.1271953332 0.000000 0.119E-14 -154.0668811133 0.000000 0.243E-14 -154.0420430775 0.000000 0.285E-09 + 8 -154.1271953332 0.000000 0.205E-15 -154.0668811133 0.000000 0.367E-15 -154.0420430780 0.000000 0.495E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.062237 GB ] [ VIRT MEM : 44.976040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72760.550020 s ] [ CPU TIME: 5052152.651329 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.275700 GB ] [ VIRT MEM : 22.187935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72762.862651 s ] [ CPU TIME: 5052160.767313 s ] <<<<< .. + +* Energy of state 1 -154.1271953331918 +* S^2 of state 1 0.1725328915792634E-13 +* Energy of state 2 -154.0668811133075 +* S^2 of state 2 0.9326365148831144E-15 +* Energy of state 3 -154.0420430779710 +* S^2 of state 3 0.7552327034157715E-10 +* Saved determinants 19731377 + Using pt2-matching weight in selection + # PT2 weight 0.8930364 1.189739 0.9411944 + # Total weight 0.8930364 1.331365 0.9856461 + +.. >>>>> [ RES MEM : 13.023815 GB ] [ VIRT MEM : 19.401119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73153.389933 s ] [ CPU TIME: 5055995.786536 s ] <<<<< .. + +* Number of generators 19363292 + +.. >>>>> [ RES MEM : 13.023815 GB ] [ VIRT MEM : 19.401119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73153.433655 s ] [ CPU TIME: 5055998.927160 s ] <<<<< .. + +* Number of selectors 19363292 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1271953331918 +* PT2 Energy denominator -154.0668811133075 +* PT2 Energy denominator -154.0420430779710 + +.. >>>>> [ RES MEM : 15.938435 GB ] [ VIRT MEM : 22.365799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73171.878235 s ] [ CPU TIME: 5056836.385894 s ] <<<<< .. + +* Number of generators 16992959 + +.. >>>>> [ RES MEM : 15.938435 GB ] [ VIRT MEM : 22.365799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73171.914691 s ] [ CPU TIME: 5056836.422206 s ] <<<<< .. + +* Number of selectors 16992959 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 17785720 +* Number of fragmented tasks 22852 +* Number of threads for PT2 72 +* Memory (Gb) 10.40556319031864 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1844375763 0.200E-02 0.3258624952 0.0108485507 1078.2661 + 4 -154.1849929007 0.149E-02 0.3294386799 0.0109502091 1251.4917 + 5 -154.1851325546 0.114E-02 0.3302672302 0.0109687215 1404.3808 + 6 -154.1857862850 0.115E-02 0.3338844830 0.0110986025 1567.9379 + 7 -154.1857571484 0.979E-03 0.3335562436 0.0111014793 1749.7342 + 8 -154.1857575736 0.842E-03 0.3341133832 0.0110835883 1893.2109 + 9 -154.1858017710 0.740E-03 0.3341998049 0.0110976904 2119.4703 + 10 -154.1859334963 0.674E-03 0.3358071593 0.0110993211 2182.9632 + 12 -154.1860788912 0.766E-03 0.3363691167 0.0111311343 2345.2612 + 13 -154.1859244112 0.720E-03 0.3353247145 0.0111075064 2438.6142 + 14 -154.1857607863 0.689E-03 0.3341367765 0.0110810733 2613.3339 + 15 -154.1856579354 0.649E-03 0.3334734342 0.0110649811 2724.6258 + 16 -154.1856535474 0.607E-03 0.3334591165 0.0110648138 2728.2930 + 17 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for PT2 72 +* Memory (Gb) 10.40283502209932 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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148 -154.1087839426 0.143E-03 0.3672445606 0.0131161240 4565.8191 + 149 -154.1088127245 0.144E-03 0.3674181656 0.0131210157 4578.9082 + 150 -154.1087813377 0.147E-03 0.3671915141 0.0131165080 4589.1192 + 152 -154.1087822690 0.146E-03 0.3672067678 0.0131163544 4610.6613 + 153 -154.1087828387 0.145E-03 0.3672323899 0.0131157339 4614.8423 + 154 -154.1087742318 0.142E-03 0.3672622303 0.0131105698 4628.8793 + 155 -154.1087718429 0.141E-03 0.3672695471 0.0131093731 4658.2263 + 156 -154.1087805982 0.141E-03 0.3673618053 0.0131097073 4666.6294 + 159 -154.1087504781 0.140E-03 0.3671736478 0.0131050584 4699.7453 + 160 -154.1087563307 0.139E-03 0.3672355500 0.0131052164 4704.2731 + 161 -154.1087651674 0.138E-03 0.3673158759 0.0131058047 4705.7551 + 163 -154.1087626702 0.137E-03 0.3673070887 0.0131047680 4725.3698 + 165 -154.1087838525 0.136E-03 0.3673320475 0.0131120049 4728.5042 + 167 -154.1087646549 0.135E-03 0.3672367308 0.0131076586 4756.3139 + 169 -154.1087513183 0.134E-03 0.3671703070 0.0131048828 4776.6475 + 170 -154.1087491161 0.133E-03 0.3671669333 0.0131040956 4778.8539 + 171 -154.1087426336 0.133E-03 0.3671534976 0.0131021149 4809.2578 + 175 -154.1087116130 0.130E-03 0.3669461698 0.0130979038 4832.0232 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.8930364 1.189739 0.9411944 + # Total weight 0.8930364 1.331365 0.9856461 + +.. >>>>> [ RES MEM : 16.218555 GB ] [ VIRT MEM : 23.084385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99731.377951 s ] [ CPU TIME: 6921561.013577 s ] <<<<< .. + +* Number of generators 19363292 + +.. >>>>> [ RES MEM : 16.218555 GB ] [ VIRT MEM : 23.084385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99731.419591 s ] [ CPU TIME: 6921561.055062 s ] <<<<< .. + +* Number of selectors 19363292 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7100408 0.9542660 1.475867 + # Total weight 0.7100408 1.067861 1.545571 + +Summary at N_det = 19731377 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12719533 -154.06688111 -154.04204308 +# Excit. (au) 0.00000000 0.06031422 0.08515226 +# Excit. (eV) 0.00000000 1.64123416 2.31711179 +# PT2 -0.05909032 0.00011541 -0.06128402 0.00011842 -0.06666853 0.00013046 +# rPT2 -0.05843654 0.00011414 -0.06056912 0.00011704 -0.06580661 0.00012877 +# +# E+PT2 -154.18628565 0.00011541 -154.12816513 0.00011842 -154.10871161 0.00013046 +# E+rPT2 -154.18563187 0.00011414 -154.12745023 0.00011704 -154.10784968 0.00012877 +# Excit. (au) 0.00000000 0.00016322 0.05812052 0.00016536 0.07757404 0.00017418 +# Excit. (eV) 0.00000000 0.00444138 1.58154056 0.00449965 2.11089796 0.00473974 +# ============ ============================= ============================= ============================= + + N_det = 19731377 + N_states = 3 + N_sop = 751781 + + * State 1 + < S^2 > = 1.725328915792634E-014 + E = -154.127195333192 + Variance = 0.336879347793648 + PT norm = 0.105772989061422 + PT2 = -5.909031936692480E-002 + rPT2 = -5.843653577485280E-002 + E+PT2 = -154.186285652559 +/- 1.154123304679101E-004 + E+rPT2 = -154.185631868967 +/- 1.141353922351994E-004 + + * State 2 + < S^2 > = 9.326365148831144E-016 + E = -154.066881113308 + Variance = 0.344591791656121 + PT norm = 0.108641658164372 + PT2 = -6.128401806430478E-002 + rPT2 = -6.056912014033825E-002 + E+PT2 = -154.128165131372 +/- 1.184214919725048E-004 + E+rPT2 = -154.127450233448 +/- 1.170400669054452E-004 + + * State 3 + < S^2 > = 7.552327034157715E-011 + E = -154.042043077971 + Variance = 0.366946169778268 + PT norm = 0.114446073920908 + PT2 = -6.666853498028238E-002 + rPT2 = -6.580660637817350E-002 + E+PT2 = -154.108711612951 +/- 1.304587164712880E-004 + E+rPT2 = -154.107849684349 +/- 1.287720722521781E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.031421988424768E-002 1.64123416038133 + Delta E = 8.515225522083369E-002 2.31711179171600 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.812052118686770E-002 1.58154055501540 + Delta E = 7.757403960747611E-002 2.11089796082757 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.818163551876410E-002 1.58320356134110 + Delta E = 7.778218461751862E-002 2.11656187725475 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.081602958370 + Vee = 149.348223567053 + Vecp = 0.000000000000000E+000 + T = 154.156364451081 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.756392483433 + Vee = 149.153156509194 + Vecp = 0.000000000000000E+000 + T = 154.086535253886 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.534045366330 + Vee = 149.067824862214 + Vecp = 0.000000000000000E+000 + T = 153.974357819100 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0639 -154.20321730 + -0.0704 -154.20396119 + -0.0773 -154.20745788 + -0.0852 -154.21068775 + -0.0978 -154.21062308 + -0.1131 -154.20743279 + -0.2159 -154.19641600 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0658 -154.14374810 0.05946921 1.61824023 + -0.0711 -154.14479808 0.05916310 1.60991069 + -0.0798 -154.14678785 0.06067003 1.65091627 + -0.0897 -154.15113890 0.05954886 1.62040754 + -0.1040 -154.15217615 0.05844693 1.59042260 + -0.1170 -154.15021802 0.05721476 1.55689364 + -0.1876 -154.14922316 0.04719284 1.28418298 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0683 -154.12880830 0.07440900 2.02477292 + -0.0702 -154.12752338 0.07643780 2.07997937 + -0.0735 -154.12919760 0.07826028 2.12957158 + -0.0789 -154.13085212 0.07983563 2.17243903 + -0.0979 -154.12791572 0.08270736 2.25058284 + -0.1669 -154.12107607 0.08635671 2.34988679 + -0.2189 -154.11423764 0.08217835 2.23618779 + =========== =================== =================== =================== + +Wall time: 27:43:16 + diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..3fe6e11 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 14/02/2021 17:17:13 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.139:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021928 s ] [ CPU TIME: 0.031445 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031960 s ] [ CPU TIME: 0.031977 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048841 s ] [ CPU TIME: 0.033163 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062490 s ] [ CPU TIME: 0.034173 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127242 s ] [ CPU TIME: 2.762797 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149589 s ] [ CPU TIME: 4.012127 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 19731377 +* Dimension of the psi arrays 19731377 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1388458 +* Number of unique alpha determinants 1388458 + Read psi_coef 19731377 3 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.631477 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.887221 s ] [ CPU TIME: 6797.956222 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 5.631554 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.904424 s ] [ CPU TIME: 6799.175688 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9849087642 9.9849087642 + 6 1.9803655774 11.9652743416 + 7 1.9803383812 13.9456127228 + 8 1.9773428970 15.9229556198 + 9 1.9755255260 17.8984811458 + 10 1.9667651700 19.8652463159 + 11 1.9666331817 21.8318794975 + 12 1.9619881381 23.7938676357 + 13 1.9236726057 25.7175402413 + 14 0.9938152915 26.7113555328 + 15 0.9914528155 27.7028083482 + 16 0.0577274611 27.7605358093 + 17 0.0219608483 27.7824966577 + 18 0.0219216806 27.8044183383 + 19 0.0203336993 27.8247520375 + 20 0.0179240718 27.8426761093 + 21 0.0154545788 27.8581306881 + 22 0.0137093344 27.8718400225 + 23 0.0136929370 27.8855329595 + 24 0.0100132889 27.8955462485 + 25 0.0087194754 27.9042657239 + 26 0.0073865881 27.9116523119 + 27 0.0072833379 27.9189356498 + 28 0.0070999125 27.9260355623 + 29 0.0063959952 27.9324315575 + 30 0.0056474719 27.9380790294 + 31 0.0051608884 27.9432399178 + 32 0.0051490619 27.9483889797 + 33 0.0050041336 27.9533931133 + 34 0.0042242786 27.9576173919 + 35 0.0033880018 27.9610053938 + 36 0.0033854394 27.9643908331 + 37 0.0024989719 27.9668898051 + 38 0.0024549438 27.9693447489 + 39 0.0024527509 27.9717974998 + 40 0.0023131568 27.9741106565 + 41 0.0023107516 27.9764214081 + 42 0.0022975745 27.9787189826 + 43 0.0017062875 27.9804252701 + 44 0.0016616413 27.9820869114 + 45 0.0013901003 27.9834770117 + 46 0.0013503293 27.9848273410 + 47 0.0012396310 27.9860669720 + 48 0.0011941906 27.9872611626 + 49 0.0011851555 27.9884463181 + 50 0.0010591941 27.9895055122 + 51 0.0010171627 27.9905226748 + 52 0.0009461932 27.9914688680 + 53 0.0009430577 27.9924119257 + 54 0.0009379705 27.9933498962 + 55 0.0007332267 27.9940831229 + 56 0.0006882171 27.9947713400 + 57 0.0005302387 27.9953015787 + 58 0.0004732773 27.9957748560 + 59 0.0004098007 27.9961846567 + 60 0.0004054825 27.9965901392 + 61 0.0004025437 27.9969926829 + 62 0.0003587069 27.9973513898 + 63 0.0003125444 27.9976639342 + 64 0.0003086493 27.9979725835 + 65 0.0002884134 27.9982609970 + 66 0.0002795036 27.9985405005 + 67 0.0002636326 27.9988041331 + 68 0.0002046085 27.9990087417 + 69 0.0001404533 27.9991491949 + 70 0.0001362195 27.9992854144 + 71 0.0001346697 27.9994200841 + 72 0.0001143034 27.9995343875 + 73 0.0001040589 27.9996384465 + 74 0.0000771793 27.9997156258 + 75 0.0000763597 27.9997919855 + 76 0.0000756995 27.9998676850 + 77 0.0000462546 27.9999139396 + 78 0.0000437865 27.9999577261 + 79 0.0000265543 27.9999842804 + 80 0.0000157196 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.016364 s ] [ CPU TIME: 6807.103169 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.047662 s ] [ CPU TIME: 6809.320017 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:05:18 + diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..603cdd7 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.nofci.out @@ -0,0 +1,5388 @@ +Date: 14/02/2021 17:22:43 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.139:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004898 s ] [ CPU TIME: 1.290497 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064034 s ] [ CPU TIME: 5.350617 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086049 s ] [ CPU TIME: 6.907236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098295 s ] [ CPU TIME: 7.774237 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111630 s ] [ CPU TIME: 8.706333 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115090 s ] [ CPU TIME: 8.943076 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119039 s ] [ CPU TIME: 9.201899 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122891 s ] [ CPU TIME: 9.454124 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126838 s ] [ CPU TIME: 9.723812 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127961 s ] [ CPU TIME: 9.803467 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181121 s ] [ CPU TIME: 11.540270 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184067 s ] [ CPU TIME: 11.722336 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021564 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190138 s ] [ CPU TIME: 12.113193 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021568 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192578 s ] [ CPU TIME: 12.272262 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 96.5103550000000 s + wall time : 1.64714503288269 s ( x 58.5925058651914 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073586 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.806971 s ] [ CPU TIME: 106.915890 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 42.85714 % in 3.58220791816711 s 98.2743759155273 MB + Molecular integrals provided: + Size of MO map 98.2743759155273 MB + Number of MO integrals: 5250410 + cpu time : 284.370409000000 s + wall time : 4.40076088905334 s ( x 64.6184639813892 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.653515 GB ] [ VIRT MEM : 5.808460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.178409 s ] [ CPU TIME: 390.866657 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.653515 GB ] [ VIRT MEM : 5.808460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.180016 s ] [ CPU TIME: 390.979336 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655968 GB ] [ VIRT MEM : 5.810699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.212388 s ] [ CPU TIME: 393.026830 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655968 GB ] [ VIRT MEM : 5.810699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.213030 s ] [ CPU TIME: 393.072865 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655167 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.241389 s ] [ CPU TIME: 394.751247 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.655239 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.479683 s ] [ CPU TIME: 411.571485 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655239 GB ] [ VIRT MEM : 5.809860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.480308 s ] [ CPU TIME: 411.615005 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655727 GB ] [ VIRT MEM : 5.812847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.481641 s ] [ CPU TIME: 411.700179 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.488641 s ] [ CPU TIME: 412.151298 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.489278 s ] [ CPU TIME: 412.195742 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.490877 s ] [ CPU TIME: 412.305427 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703068 GB ] [ VIRT MEM : 5.868584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.491539 s ] [ CPU TIME: 412.352694 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703777 GB ] [ VIRT MEM : 5.876068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.494940 s ] [ CPU TIME: 412.583890 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703777 GB ] [ VIRT MEM : 5.876068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.496281 s ] [ CPU TIME: 412.678031 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.707172 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.513438 s ] [ CPU TIME: 413.455131 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.707172 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.514075 s ] [ CPU TIME: 413.500250 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.708046 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.516923 s ] [ CPU TIME: 413.701242 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.708046 GB ] [ VIRT MEM : 5.942287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.518560 s ] [ CPU TIME: 413.815790 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.969636 s ] [ CPU TIME: 445.729964 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.970326 s ] [ CPU TIME: 445.778637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.971176 s ] [ CPU TIME: 445.838008 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.972335 s ] [ CPU TIME: 445.918557 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.972614 s ] [ CPU TIME: 445.938535 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098011 GB ] [ VIRT MEM : 7.821114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.973625 s ] [ CPU TIME: 446.008614 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.104626 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.989728 s ] [ CPU TIME: 447.131866 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.104626 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.990720 s ] [ CPU TIME: 447.202070 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.991977 s ] [ CPU TIME: 447.291104 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.993223 s ] [ CPU TIME: 447.379142 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.105057 GB ] [ VIRT MEM : 7.830250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.994775 s ] [ CPU TIME: 447.488700 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.995715 s ] [ CPU TIME: 447.555433 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.996825 s ] [ CPU TIME: 447.633146 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.997715 s ] [ CPU TIME: 447.696893 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.105301 GB ] [ VIRT MEM : 7.830257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.998153 s ] [ CPU TIME: 447.727748 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998161201 0.000000 0.174E-21 -153.5817495480 0.000000 0.130E-21 -153.4441684348 0.000000 0.906E-10 + 2 -153.5998161201 0.000000 0.245E-21 -153.5817495480 0.000000 0.564E-21 -153.4441684348 0.000000 0.240E-07 + 3 -153.5998161201 0.000000 0.849E-21 -153.5817495480 0.000000 0.329E-21 -153.4441684348 0.000000 0.664E-08 + 4 -153.5998161201 0.000000 0.628E-20 -153.5817495480 0.000000 0.354E-20 -153.4441684348 0.000000 0.345E-09 + 5 -153.5998161201 0.000000 0.139E-21 -153.5817495480 0.000000 0.398E-22 -153.4441684348 0.000000 0.159E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.109180 GB ] [ VIRT MEM : 7.838596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.131091 s ] [ CPU TIME: 457.163486 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.109180 GB ] [ VIRT MEM : 7.838596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.132375 s ] [ CPU TIME: 457.255976 s ] <<<<< .. + +* Energy of state 1 -153.5998161201482 +* S^2 of state 1 0.3977733291260374E-26 +* Energy of state 2 -153.5817495479936 +* S^2 of state 2 0.3828437633975313E-24 +* Energy of state 3 -153.4441684347717 +* S^2 of state 3 0.1383834131989982E-09 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.302097 s ] [ CPU TIME: 468.143504 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.028351 4.153579 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.302993 s ] [ CPU TIME: 468.208004 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.304213 s ] [ CPU TIME: 468.295562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.304501 s ] [ CPU TIME: 468.316459 s ] <<<<< .. + +* Number of generators 645 + +.. >>>>> [ RES MEM : 1.109398 GB ] [ VIRT MEM : 7.838890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.304828 s ] [ CPU TIME: 468.338912 s ] <<<<< .. + +* Number of selectors 645 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5998161201482 +* PT2 Energy denominator -153.5817495479936 +* PT2 Energy denominator -153.4441684347717 + +.. >>>>> [ RES MEM : 1.115433 GB ] [ VIRT MEM : 7.851582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.314113 s ] [ CPU TIME: 469.005887 s ] <<<<< .. + +* Number of generators 357 + +.. >>>>> [ RES MEM : 1.115433 GB ] [ VIRT MEM : 7.851582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.314385 s ] [ CPU TIME: 469.025943 s ] <<<<< .. + +* Number of selectors 357 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 357 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504960965365171E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.128017 GB ] [ VIRT MEM : 7.866734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.362504 s ] [ CPU TIME: 471.757031 s ] <<<<< .. + + 3 -154.1894257126 0.199 1.3818656495 0.8874572750 4.5354 + 356 -154.3607039732 0.00 1.5881247997 1.2930201235 4.5912 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.153343 GB ] [ VIRT MEM : 7.890186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.934653 s ] [ CPU TIME: 797.160462 s ] <<<<< .. + +* Number of generators 371 + +.. >>>>> [ RES MEM : 1.153343 GB ] [ VIRT MEM : 7.890186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.934952 s ] [ CPU TIME: 797.181856 s ] <<<<< .. + +* Number of selectors 371 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 371 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2505061466246843E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 268 -154.2596028108 0.355E-02 1.5697193536 0.3508110562 1.0002 + 370 -154.2603257756 0.00 1.5707352347 0.3512702875 1.1276 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.154148 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.086437 s ] [ CPU TIME: 876.151681 s ] <<<<< .. + +* Number of generators 244 + +.. >>>>> [ RES MEM : 1.154148 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.086726 s ] [ CPU TIME: 876.172686 s ] <<<<< .. + +* Number of selectors 244 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 244 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504149779677391E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 197 -154.0120591058 0.799E-02 1.5413821854 0.2549403156 1.0137 + 241 -154.0109571742 0.00 1.5337354870 0.2551222173 1.2163 +========== ================= =========== =============== =============== ================= + n_d = 2288 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.028351 4.153579 + +.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.324176 s ] [ CPU TIME: 960.165925 s ] <<<<< .. + +* Number of generators 645 + +.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.324461 s ] [ CPU TIME: 960.184894 s ] <<<<< .. + +* Number of selectors 645 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.240080 + # Total weight 0.5000000 3.042527 5.150770 +* Correlation ratio 0.1283977738092410E-02 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.59981612 -153.58174955 -153.44416843 +# Excit. (au) 0.00000000 0.01806657 0.15564769 +# Excit. (eV) 0.00000000 0.49161666 4.23539090 +# PT2 -0.76088785 0.00000000 -0.67857623 0.00000000 -0.56678874 0.00000000 +# rPT2 -0.33182781 0.00000000 -0.50217653 0.00000000 -0.45158052 0.00000000 +# +# E+PT2 -154.36070397 0.00000000 -154.26032578 0.00000000 -154.01095717 0.00000000 +# E+rPT2 -153.93164393 0.00000000 -154.08392608 0.00000000 -153.89574895 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10037820 0.00000000 0.34974680 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.73143095 0.00000000 9.51709887 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 1321 + N_states = 3 + N_sop = 661 + + * State 1 + < S^2 > = 3.977733291260374E-027 + E = -153.599816120148 + Variance = 1.58812479971685 + PT norm = 1.13711042715010 + PT2 = -0.760887853016585 + rPT2 = -0.331827813113162 + E+PT2 = -154.360703973165 +/- 0.000000000000000E+000 + E+rPT2 = -153.931643933261 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.828437633975313E-025 + E = -153.581749547994 + Variance = 1.57073523470655 + PT norm = 0.592680594842987 + PT2 = -0.678576227583263 + rPT2 = -0.502176532599543 + E+PT2 = -154.260325775577 +/- 0.000000000000000E+000 + E+rPT2 = -154.083926080593 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 1.383834131989982E-010 + E = -153.444168434772 + Variance = 1.53373548697309 + PT norm = 0.505096245576831 + PT2 = -0.566788739455027 + rPT2 = -0.451580516737395 + E+PT2 = -154.010957174227 +/- 0.000000000000000E+000 + E+rPT2 = -153.895748951509 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.806657215453811E-002 0.491616660845947 + Delta E = 0.155647685376437 4.23539090307973 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100378197587860 2.73143094870285 + Delta E = 0.349746798937995 9.51709886992958 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -0.152282147331846 -4.14380991243696 + Delta E = 3.589498175219319E-002 0.976752585891442 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.155510 GB ] [ VIRT MEM : 7.890930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.328375 s ] [ CPU TIME: 960.433745 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.999802332865 + Vee = 149.513696602452 + Vecp = 0.000000000000000E+000 + T = 153.436470003220 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.442737545016 + Vee = 149.773162441403 + Vecp = 0.000000000000000E+000 + T = 153.638005948575 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.309328314705 + Vee = 145.545308296210 + Vecp = 0.000000000000000E+000 + T = 152.870031976679 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.378205 s ] [ CPU TIME: 963.829821 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.381501 s ] [ CPU TIME: 964.044196 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.385042 s ] [ CPU TIME: 964.282510 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.163811 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.411920 s ] [ CPU TIME: 966.123667 s ] <<<<< .. + +* Number of unique alpha determinants 1142 +* Number of unique beta determinants 1142 + +.. >>>>> [ RES MEM : 1.165722 GB ] [ VIRT MEM : 7.902660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.442726 s ] [ CPU TIME: 968.305040 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 3612 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8288469165563583E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998245944 0.000007 0.175E+02 -153.5815265413 0.000207 0.156E+00 -153.4441896751 0.000020 0.787E-01 + 2 -153.7319574261 0.000569 0.547E-02 -153.6884013953 0.000082 0.206E+00 -153.5269800529 0.000044 0.343E-01 + 3 -153.7736467412 0.000851 0.880E-02 -153.7356329761 0.000196 0.537E-03 -153.6425392847 0.000187 0.217E-01 + 4 -153.7818379470 0.000135 0.457E-03 -153.7359326356 0.000096 0.632E-04 -153.6544390529 0.000086 0.170E-02 + 5 -153.7824461724 0.000013 0.567E-04 -153.7359710236 0.000017 0.202E-04 -153.6559450002 0.000013 0.164E-03 + 6 -153.7825431025 0.000001 0.518E-05 -153.7359782865 0.000001 0.131E-05 -153.6560607505 0.000004 0.132E-04 + 7 -153.7825514284 0.000001 0.594E-06 -153.7359792818 0.000000 0.120E-06 -153.6560663708 0.000001 0.182E-05 + 8 -153.7825521411 0.000000 0.812E-07 -153.7359794472 0.000000 0.277E-07 -153.6560668744 0.000000 0.309E-06 + 9 -153.7825522418 0.000000 0.873E-08 -153.7359794924 0.000000 0.622E-08 -153.6560670006 0.000000 0.186E-07 + 10 -153.7825522537 0.000000 0.739E-09 -153.7359795012 0.000000 0.843E-09 -153.6560670235 0.000000 0.442E-08 + 11 -153.7825522549 0.000000 0.174E-09 -153.7359795023 0.000000 0.151E-09 -153.6560670283 0.000000 0.161E-08 + 12 -153.7825522552 -0.000000 0.299E-10 -153.7359795025 0.000000 0.179E-10 -153.6560670304 0.000000 0.529E-09 + 13 -153.7825522552 -0.000000 0.431E-11 -153.7359795026 0.000000 0.242E-11 -153.6560670309 0.000000 0.131E-09 + 14 -153.7825522552 -0.000000 0.509E-12 -153.7359795026 0.000000 0.449E-12 -153.6560670311 0.000000 0.501E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.176090 GB ] [ VIRT MEM : 7.908237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.986016 s ] [ CPU TIME: 1006.766860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.986641 s ] [ CPU TIME: 1006.812000 s ] <<<<< .. + +* Energy of state 1 -153.7825522552226 +* S^2 of state 1 -0.1021941412631783E-09 +* Energy of state 2 -153.7359795025676 +* S^2 of state 2 0.3926622467755409E-12 +* Energy of state 3 -153.6560670311085 +* S^2 of state 3 0.2508852201418224E-09 +* Saved determinants 3612 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.240080 + # Total weight 0.5000000 2.744900 1.264182 + +.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.249615 s ] [ CPU TIME: 1021.840419 s ] <<<<< .. + +* Number of generators 1669 + +.. >>>>> [ RES MEM : 1.174553 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.249923 s ] [ CPU TIME: 1021.862495 s ] <<<<< .. + +* Number of selectors 1669 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7825522552226 +* PT2 Energy denominator -153.7359795025676 +* PT2 Energy denominator -153.6560670311085 + +.. >>>>> [ RES MEM : 1.175804 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.264110 s ] [ CPU TIME: 1022.852749 s ] <<<<< .. + +* Number of generators 1561 + +.. >>>>> [ RES MEM : 1.175804 GB ] [ VIRT MEM : 7.906616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.264394 s ] [ CPU TIME: 1022.873291 s ] <<<<< .. + +* Number of selectors 1561 +* Number of comb teeth 25 +* pt2_n_tasks_max 1 +* Number of tasks 1561 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5060343619436026E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2055809155 0.269E-03 1.2570510757 0.1580690531 5.5436 + 1219 -154.2055592686 0.00 1.2565275906 0.1580883186 5.7367 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.043350 GB ] [ VIRT MEM : 7.763874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.039322 s ] [ CPU TIME: 1422.614949 s ] <<<<< .. + +* Number of generators 1635 + +.. >>>>> [ RES MEM : 1.043350 GB ] [ VIRT MEM : 7.763874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.039608 s ] [ CPU TIME: 1422.635656 s ] <<<<< .. + +* Number of selectors 1635 +* Number of comb teeth 37 +* pt2_n_tasks_max 1 +* Number of tasks 1635 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5060910601168871E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1437340368 0.298E-03 1.2182319452 0.1504116891 1.4242 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.043633 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.931904 s ] [ CPU TIME: 1554.460646 s ] <<<<< .. + +* Number of generators 1611 + +.. >>>>> [ RES MEM : 1.043633 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.932193 s ] [ CPU TIME: 1554.482026 s ] <<<<< .. + +* Number of selectors 1611 +* Number of comb teeth 6 +* pt2_n_tasks_max 1 +* Number of tasks 1611 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5060645926743746E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2296001017 0.689E-04 1.4765106261 0.2568549413 5.3912 + 1433 -154.2296880436 0.00 1.4769003801 0.2568786375 5.6047 +========== ================= =========== =============== =============== ================= + n_d = 6256 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.240080 + # Total weight 0.5000000 2.744900 1.264182 + +.. >>>>> [ RES MEM : 1.044621 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.575119 s ] [ CPU TIME: 1945.760679 s ] <<<<< .. + +* Number of generators 1669 + +.. >>>>> [ RES MEM : 1.044621 GB ] [ VIRT MEM : 7.763878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.575400 s ] [ CPU TIME: 1945.781506 s ] <<<<< .. + +* Number of selectors 1669 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.3804109 1.022747 1.860120 + # Total weight 0.3804109 1.871558 1.896273 +* Correlation ratio 0.3339790067673421 + +Summary at N_det = 3612 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.78255226 -153.73597950 -153.65606703 +# Excit. (au) 0.00000000 0.04657275 0.12648522 +# Excit. (eV) 0.00000000 1.26730965 3.44183960 +# PT2 -0.42300701 0.00000000 -0.40784366 0.00013648 -0.57362101 0.00000000 +# rPT2 -0.36526317 0.00000000 -0.35451914 0.00011863 -0.45638536 0.00000000 +# +# E+PT2 -154.20555927 0.00000000 -154.14382317 0.00013648 -154.22968804 0.00000000 +# E+rPT2 -154.14781543 0.00000000 -154.09049865 0.00011863 -154.11245239 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.06173610 0.00013648 -0.02412877 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.67992555 0.00371374 -0.65657767 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 3612 + N_states = 3 + N_sop = 1018 + + * State 1 + < S^2 > = -1.021941412631783E-010 + E = -153.782552255223 + Variance = 1.25652759061653 + PT norm = 0.397603217583646 + PT2 = -0.423007013386783 + rPT2 = -0.365263172575772 + E+PT2 = -154.205559268609 +/- 0.000000000000000E+000 + E+rPT2 = -154.147815427798 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.926622467755409E-013 + E = -153.735979502568 + Variance = 1.21894654699574 + PT norm = 0.387831994900783 + PT2 = -0.407843664202431 + rPT2 = -0.354519143596783 + E+PT2 = -154.143823166770 +/- 1.364773697670671E-004 + E+rPT2 = -154.090498646164 +/- 1.186333011811777E-004 + + * State 3 + < S^2 > = 2.508852201418224E-010 + E = -153.656067031109 + Variance = 1.47690038013477 + PT norm = 0.506831961808924 + PT2 = -0.573621012486334 + rPT2 = -0.456385362410359 + E+PT2 = -154.229688043595 +/- 0.000000000000000E+000 + E+rPT2 = -154.112452393519 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.657275265500971E-002 1.26730964517300 + Delta E = 0.126485224114077 3.44183960263289 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.173610183936107E-002 1.67992555423904 + Delta E = -2.412877498547383E-002 -0.656577666598599 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.731678163400034E-002 1.55966967924602 + Delta E = 3.536303427947018E-002 0.962277552218835 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.982313186886 + Vee = 149.822816906755 + Vecp = 0.000000000000000E+000 + T = 153.927124417863 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.530576293843 + Vee = 149.557554152988 + Vecp = 0.000000000000000E+000 + T = 153.787223031243 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.800026106478 + Vee = 149.849112706867 + Vecp = 0.000000000000000E+000 + T = 153.845026761457 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3318 -151.78625906 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5022 -154.10627910 -2.32002003 -63.13098536 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4516 -133.52900692 18.25725214 496.80532967 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2052 +* Number of unique beta determinants 2052 + +.. >>>>> [ RES MEM : 1.045990 GB ] [ VIRT MEM : 7.762753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.656691 s ] [ CPU TIME: 1951.469935 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 8906 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1799767091870308E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7825647319 0.000011 0.232E-01 -153.7339390781 0.000465 0.556E-01 -153.6560676554 0.000001 0.140E+00 + 2 -153.8732871341 0.000044 0.244E-01 -153.8405709428 0.000032 0.864E-02 -153.7835119760 0.000013 0.124E-01 + 3 -153.8863140914 0.000038 0.118E-02 -153.8440727697 0.000005 0.453E-03 -153.7871334670 0.000011 0.492E-03 + 4 -153.8876745983 0.000005 0.759E-04 -153.8444906560 0.000000 0.114E-04 -153.7875009348 0.000002 0.400E-04 + 5 -153.8877637353 0.000001 0.355E-05 -153.8445079929 0.000000 0.106E-05 -153.7875328316 0.000000 0.230E-05 + 6 -153.8877686756 0.000000 0.223E-06 -153.8445097596 0.000000 0.207E-06 -153.7875356808 0.000000 0.205E-06 + 7 -153.8877690209 0.000000 0.288E-07 -153.8445101717 0.000000 0.350E-07 -153.7875360058 0.000000 0.377E-07 + 8 -153.8877690704 0.000000 0.413E-08 -153.8445102380 0.000000 0.425E-08 -153.7875360605 0.000000 0.501E-08 + 9 -153.8877690771 0.000000 0.267E-09 -153.8445102459 0.000000 0.720E-09 -153.7875360668 0.000000 0.715E-09 + 10 -153.8877690775 0.000000 0.198E-10 -153.8445102471 0.000000 0.932E-10 -153.7875360673 0.000000 0.227E-09 + 11 -153.8877690775 -0.000000 0.237E-11 -153.8445102473 0.000000 0.108E-10 -153.7875360673 0.000000 0.838E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.058018 GB ] [ VIRT MEM : 7.782761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.978134 s ] [ CPU TIME: 1974.503491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.054935 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.979001 s ] [ CPU TIME: 1974.566501 s ] <<<<< .. + +* Energy of state 1 -153.8877690775364 +* S^2 of state 1 -0.5489987269559971E-11 +* Energy of state 2 -153.8445102472677 +* S^2 of state 2 0.7794040124611291E-11 +* Energy of state 3 -153.7875360673259 +* S^2 of state 3 0.1810202842443048E-09 +* Saved determinants 8906 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3804109 1.022747 1.860120 + # Total weight 0.3817306 1.787775 1.860120 + +.. >>>>> [ RES MEM : 1.056538 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.400671 s ] [ CPU TIME: 1995.860803 s ] <<<<< .. + +* Number of generators 6910 + +.. >>>>> [ RES MEM : 1.056538 GB ] [ VIRT MEM : 7.778774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.400981 s ] [ CPU TIME: 1995.883569 s ] <<<<< .. + +* Number of selectors 6910 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8877690775364 +* PT2 Energy denominator -153.8445102472677 +* PT2 Energy denominator -153.7875360673259 + +.. >>>>> [ RES MEM : 1.057251 GB ] [ VIRT MEM : 7.779724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.415410 s ] [ CPU TIME: 1996.918089 s ] <<<<< .. + +* Number of generators 6585 + +.. >>>>> [ RES MEM : 1.057251 GB ] [ VIRT MEM : 7.779724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.415747 s ] [ CPU TIME: 1996.942956 s ] <<<<< .. + +* Number of selectors 6585 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 6585 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1098131125792861 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1854700701 0.324E-03 1.0167616839 0.0943309149 5.9402 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.267418 GB ] [ VIRT MEM : 7.964352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.774612 s ] [ CPU TIME: 2439.401774 s ] <<<<< .. + +* Number of generators 6816 + +.. >>>>> [ RES MEM : 1.267418 GB ] [ VIRT MEM : 7.964352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.774922 s ] [ CPU TIME: 2439.424385 s ] <<<<< .. + +* Number of selectors 6816 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 6816 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1098301124572754 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1202468493 0.604E-03 0.9565859667 0.0859635248 3.0785 + 13 -154.1204544754 0.128E-03 0.9579458120 0.0859992149 4.0827 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.275715 GB ] [ VIRT MEM : 7.974953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.179493 s ] [ CPU TIME: 2746.968818 s ] <<<<< .. + +* Number of generators 6585 + +.. >>>>> [ RES MEM : 1.275715 GB ] [ VIRT MEM : 7.974953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.179804 s ] [ CPU TIME: 2746.991290 s ] <<<<< .. + +* Number of selectors 6585 +* Number of comb teeth 42 +* pt2_n_tasks_max 1 +* Number of tasks 6585 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1098124867305160 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1627477315 0.106E-02 1.1691430238 0.1316098994 6.1548 + 331 -154.1622920986 0.166E-05 1.1675965179 0.1314680997 7.1576 +========== ================= =========== =============== =============== ================= + n_d = 15425 + Using pt2-matching weight in selection + # PT2 weight 0.3804109 1.022747 1.860120 + # Total weight 0.3817306 1.787775 1.860120 + +.. >>>>> [ RES MEM : 1.277821 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.675848 s ] [ CPU TIME: 3268.410758 s ] <<<<< .. + +* Number of generators 6910 + +.. >>>>> [ RES MEM : 1.277821 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.676157 s ] [ CPU TIME: 3268.434185 s ] <<<<< .. + +* Number of selectors 6910 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.3125490 0.6576969 2.790180 + # Total weight 0.3136333 1.149663 2.790180 +* Correlation ratio 0.5149653847735466 + +Summary at N_det = 8906 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.88776908 -153.84451025 -153.78753607 +# Excit. (au) 0.00000000 0.04325883 0.10023301 +# Excit. (eV) 0.00000000 1.17713319 2.72748020 +# PT2 -0.29719523 0.00003594 -0.27598029 0.00013275 -0.37475466 0.00000154 +# rPT2 -0.27161839 0.00003285 -0.25412146 0.00012224 -0.33121106 0.00000136 +# +# E+PT2 -154.18496431 0.00003594 -154.12049054 0.00013275 -154.16229073 0.00000154 +# E+rPT2 -154.15938747 0.00003285 -154.09863171 0.00012224 -154.11874713 0.00000136 +# Excit. (au) 0.00000000 0.00005083 0.06447377 0.00013753 0.02267358 0.00003597 +# Excit. (eV) 0.00000000 0.00138314 1.75442121 0.00374249 0.61697977 0.00097892 +# ============ ============================= ============================= ============================= + + N_det = 8906 + N_states = 3 + N_sop = 1759 + + * State 1 + < S^2 > = -5.489987269559971E-012 + E = -153.887769077536 + Variance = 1.01544142145721 + PT norm = 0.306862484729768 + PT2 = -0.297195228093715 + rPT2 = -0.271618394795831 + E+PT2 = -154.184964305630 +/- 3.594171865648932E-005 + E+rPT2 = -154.159387472332 +/- 3.284854871424981E-005 + + * State 2 + < S^2 > = 7.794040124611291E-012 + E = -153.844510247268 + Variance = 0.957928071358729 + PT norm = 0.293287003950160 + PT2 = -0.275980292556510 + rPT2 = -0.254121459227488 + E+PT2 = -154.120490539824 +/- 1.327546037573799E-004 + E+rPT2 = -154.098631706495 +/- 1.222398647145596E-004 + + * State 3 + < S^2 > = 1.810202842443048E-010 + E = -153.787536067326 + Variance = 1.16758980529294 + PT norm = 0.362584907557998 + PT2 = -0.374754658568067 + rPT2 = -0.331211063662046 + E+PT2 = -154.162290725894 +/- 1.536733250776287E-006 + E+rPT2 = -154.118747130988 +/- 1.358176724204750E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.325883026871225E-002 1.17713318868095 + Delta E = 0.100233010210445 2.72748019738870 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.447376580591802E-002 1.75442121430364 + Delta E = 2.267357973609330E-002 0.616979771477158 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.075576583705811E-002 1.65324924243862 + Delta E = 4.064034134424332E-002 1.10588044795635 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.050988825033 + Vee = 149.695284127058 + Vecp = 0.000000000000000E+000 + T = 154.018116013394 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.654732405507 + Vee = 149.475527191643 + Vecp = 0.000000000000000E+000 + T = 153.884875359551 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.829063163099 + Vee = 149.673671574454 + Vecp = 0.000000000000000E+000 + T = 153.918035914274 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3653 -154.19295240 + -0.3318 -154.26047072 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3545 -154.11921769 0.07373471 2.00642441 + -0.5022 -154.11256135 0.14790937 4.02482055 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4564 -154.13540300 0.05754940 1.56599955 + -0.4516 -154.40621926 -0.14574854 -3.96602127 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3704 +* Number of unique beta determinants 3704 + +.. >>>>> [ RES MEM : 1.280479 GB ] [ VIRT MEM : 7.972187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.821105 s ] [ CPU TIME: 3278.632849 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 20620 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3841308131814003E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8870755230 0.000247 0.198E-01 -153.8279467862 0.010146 0.312E-01 -153.7836600830 0.001991 0.813E-01 + 2 -153.9927769724 0.000148 0.106E-01 -153.8996552680 0.000347 0.356E-02 -153.8931384131 0.000040 0.235E-02 + 3 -154.0001990393 0.000021 0.650E-03 -153.9013056656 0.000051 0.244E-03 -153.8944570867 0.000005 0.163E-03 + 4 -154.0010976150 0.000002 0.527E-04 -153.9015160810 0.000004 0.605E-05 -153.8946092492 0.000000 0.144E-04 + 5 -154.0011763165 0.000000 0.473E-05 -153.9015271184 0.000001 0.456E-06 -153.8946246457 0.000000 0.146E-05 + 6 -154.0011834175 0.000000 0.382E-06 -153.9015280783 0.000001 0.107E-06 -153.8946263422 0.000000 0.125E-06 + 7 -154.0011841656 0.000000 0.392E-07 -153.9015282477 0.000001 0.137E-06 -153.8946265421 0.000000 0.110E-07 + 8 -154.0011842538 0.000000 0.394E-08 -153.9015282674 0.000000 0.365E-07 -153.8946265643 0.000000 0.118E-08 + 9 -154.0011842624 0.000000 0.396E-09 -153.9015282711 0.000000 0.526E-08 -153.8946265668 0.000000 0.146E-09 + 10 -154.0011842632 0.000000 0.436E-10 -153.9015282735 0.000000 0.387E-09 -153.8946265671 0.000000 0.194E-10 + 11 -154.0011842633 0.000000 0.439E-11 -153.9015282739 0.000000 0.272E-10 -153.8946265671 0.000000 0.200E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.318607 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.730426 s ] [ CPU TIME: 3343.179982 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.307758 GB ] [ VIRT MEM : 8.298832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.732465 s ] [ CPU TIME: 3343.326962 s ] <<<<< .. + +* Energy of state 1 -154.0011842633312 +* S^2 of state 1 0.6545170487455108E-10 +* Energy of state 2 -153.9015282739045 +* S^2 of state 2 0.9689328107363851E-10 +* Energy of state 3 -153.8946265671285 +* S^2 of state 3 0.2240115880028030E-10 +* Saved determinants 20620 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3125490 0.6576969 2.790180 + # Total weight 0.3134802 1.157724 2.790180 + +.. >>>>> [ RES MEM : 1.303875 GB ] [ VIRT MEM : 8.291477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.548981 s ] [ CPU TIME: 3385.574987 s ] <<<<< .. + +* Number of generators 18511 + +.. >>>>> [ RES MEM : 1.303875 GB ] [ VIRT MEM : 8.291477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.549317 s ] [ CPU TIME: 3385.599545 s ] <<<<< .. + +* Number of selectors 18511 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0011842633312 +* PT2 Energy denominator -153.9015282739045 +* PT2 Energy denominator -153.8946265671285 + +.. >>>>> [ RES MEM : 1.309216 GB ] [ VIRT MEM : 8.297874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.571519 s ] [ CPU TIME: 3387.171090 s ] <<<<< .. + +* Number of generators 17798 + +.. >>>>> [ RES MEM : 1.309216 GB ] [ VIRT MEM : 8.297874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.571856 s ] [ CPU TIME: 3387.195105 s ] <<<<< .. + +* Number of selectors 17798 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 18084 +* Number of fragmented tasks 286 +* Number of threads for PT2 72 +* Memory (Gb) 0.2408714870363474 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1759295395 0.348E-03 0.7028593272 0.0467572421 6.1995 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.678772 GB ] [ VIRT MEM : 8.598064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.577308 s ] [ CPU TIME: 3950.619518 s ] <<<<< .. + +* Number of generators 18241 + +.. >>>>> [ RES MEM : 1.678772 GB ] [ VIRT MEM : 8.598064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.577710 s ] [ CPU TIME: 3950.649763 s ] <<<<< .. + +* Number of selectors 18241 +* Number of comb teeth 95 +* pt2_n_tasks_max 2 +* Number of tasks 18511 +* Number of fragmented tasks 270 +* Number of threads for PT2 72 +* Memory (Gb) 0.2409033777937293 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1143882583 0.502E-03 0.8037187331 0.0608829506 3.8125 + 5 -154.1145884932 0.288E-03 0.8041755550 0.0609395755 4.8776 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.675793 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.574521 s ] [ CPU TIME: 4373.802262 s ] <<<<< .. + +* Number of generators 17901 + +.. >>>>> [ RES MEM : 1.675793 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.574869 s ] [ CPU TIME: 4373.827181 s ] <<<<< .. + +* Number of selectors 17901 +* Number of comb teeth 80 +* pt2_n_tasks_max 2 +* Number of tasks 18125 +* Number of fragmented tasks 224 +* Number of threads for PT2 72 +* Memory (Gb) 0.2408785234019160 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1427823278 0.893E-03 0.8948353513 0.0742872387 6.0651 + 22 -154.1440190722 0.312E-03 0.9003736378 0.0745631962 7.0884 +========== ================= =========== =============== =============== ================= + n_d = 35714 + Using pt2-matching weight in selection + # PT2 weight 0.3125490 0.6576969 2.790180 + # Total weight 0.3134802 1.157724 2.790180 + +.. >>>>> [ RES MEM : 1.676052 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.940168 s ] [ CPU TIME: 4964.556417 s ] <<<<< .. + +* Number of generators 18511 + +.. >>>>> [ RES MEM : 1.676052 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.940492 s ] [ CPU TIME: 4964.579222 s ] <<<<< .. + +* Number of selectors 18511 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.3230899 0.4470172 3.375000 + # Total weight 0.3240525 0.7868708 3.375000 +* Correlation ratio 0.7063860464566496 + +Summary at N_det = 20620 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.00118426 -153.90152827 -153.89462657 +# Excit. (au) 0.00000000 0.09965599 0.10655770 +# Excit. (eV) 0.00000000 2.71177866 2.89958374 +# PT2 -0.17482002 0.00027019 -0.21323161 0.00022675 -0.24934381 0.00026288 +# rPT2 -0.16700860 0.00025812 -0.20097491 0.00021372 -0.23204341 0.00024464 +# +# E+PT2 -154.17600428 0.00027019 -154.11475988 0.00022675 -154.14397038 0.00026288 +# E+rPT2 -154.16819286 0.00025812 -154.10250319 0.00021372 -154.12666997 0.00024464 +# Excit. (au) 0.00000000 0.00038211 0.06124440 0.00035273 0.03203390 0.00037697 +# Excit. (eV) 0.00000000 0.01039772 1.66654558 0.00959832 0.87168716 0.01025798 +# ============ ============================= ============================= ============================= + + N_det = 20620 + N_states = 3 + N_sop = 3532 + + * State 1 + < S^2 > = 6.545170487455108E-011 + E = -154.001184263331 + Variance = 0.703122846969475 + PT norm = 0.216269604424449 + PT2 = -0.174820017491568 + rPT2 = -0.167008600733166 + E+PT2 = -154.176004280823 +/- 2.701918413233935E-004 + E+rPT2 = -154.168192864064 +/- 2.581189614119218E-004 + + * State 2 + < S^2 > = 9.689328107363851E-011 + E = -153.901528273904 + Variance = 0.804600882216712 + PT norm = 0.246953865726267 + PT2 = -0.213231609819090 + rPT2 = -0.200974911311909 + E+PT2 = -154.114759883724 +/- 2.267507029471114E-004 + E+rPT2 = -154.102503185216 +/- 2.137169177373481E-004 + + * State 3 + < S^2 > = 2.240115880028030E-011 + E = -153.894626567129 + Variance = 0.900006775625582 + PT norm = 0.273050854768945 + PT2 = -0.249343813553696 + rPT2 = -0.232043406807101 + E+PT2 = -154.143970380682 +/- 2.628794611286445E-004 + E+rPT2 = -154.126669973936 +/- 2.446399005073749E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.965598942670795E-002 2.71177865597215 + Delta E = 0.106557696202657 2.89958373655450 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.124439709918642E-002 1.66654558152373 + Delta E = 3.203390014052904E-002 0.871687162691988 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.568967884797416E-002 1.78750790637237 + Delta E = 4.152289012873212E-002 1.12989583298638 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.181045100209 + Vee = 149.616121302099 + Vecp = 0.000000000000000E+000 + T = 154.113919927733 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.708030750499 + Vee = 149.425984346659 + Vecp = 0.000000000000000E+000 + T = 153.930698522891 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.907879361633 + Vee = 149.559899787941 + Vecp = 0.000000000000000E+000 + T = 154.003533399519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2716 -154.18225059 + -0.3653 -154.18591073 + -0.3318 -154.26262951 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2541 -154.11714327 0.06510732 1.77166113 + -0.3545 -154.11840971 0.06750102 1.83679700 + -0.5022 -154.11426319 0.14836631 4.03725464 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3312 -154.14520871 0.03704188 1.00796125 + -0.4564 -154.14063864 0.04527209 1.23191675 + -0.4516 -154.27913785 -0.01650834 -0.44921497 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7321 +* Number of unique beta determinants 7321 + +.. >>>>> [ RES MEM : 1.680046 GB ] [ VIRT MEM : 8.592548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.199696 s ] [ CPU TIME: 4982.682026 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 47276 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8444953709840775E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9996506226 0.000646 0.798E-02 -153.8928893128 0.000633 0.469E-01 -153.8757331403 0.011849 0.308E-01 + 2 -154.0595251162 0.000031 0.367E-02 -153.9824446949 0.000017 0.118E-02 -153.9496177708 0.000412 0.407E-02 + 3 -154.0632241579 0.000005 0.375E-03 -153.9836352307 0.000002 0.165E-03 -153.9518243813 0.000058 0.280E-03 + 4 -154.0636795548 0.000000 0.269E-04 -153.9837891223 0.000000 0.187E-04 -153.9520918916 0.000005 0.798E-05 + 5 -154.0637205395 0.000000 0.216E-05 -153.9838123858 0.000000 0.141E-05 -153.9521056792 0.000001 0.524E-06 + 6 -154.0637243917 0.000000 0.149E-06 -153.9838149840 0.000000 0.145E-06 -153.9521066710 0.000000 0.465E-07 + 7 -154.0637247054 0.000000 0.120E-07 -153.9838152493 0.000000 0.143E-07 -153.9521067817 0.000000 0.814E-08 + 8 -154.0637247322 0.000000 0.120E-08 -153.9838152774 0.000000 0.176E-08 -153.9521067944 0.000000 0.156E-07 + 9 -154.0637247350 0.000000 0.141E-09 -153.9838152807 0.000000 0.202E-09 -153.9521067852 0.000000 0.321E-07 + 10 -154.0637247353 0.000000 0.126E-10 -153.9838152811 0.000000 0.176E-10 -153.9521067833 0.000000 0.224E-08 + 11 -154.0637247353 0.000000 0.105E-11 -153.9838152811 -0.000000 0.164E-11 -153.9521067855 0.000000 0.127E-09 + 12 -154.0637247353 0.000000 0.690E-13 -153.9838152811 -0.000000 0.139E-12 -153.9521067857 0.000000 0.115E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.734489 GB ] [ VIRT MEM : 8.649700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.497978 s ] [ CPU TIME: 5147.543003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.707138 GB ] [ VIRT MEM : 8.617466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.501974 s ] [ CPU TIME: 5147.830679 s ] <<<<< .. + +* Energy of state 1 -154.0637247353202 +* S^2 of state 1 0.1984498335463643E-10 +* Energy of state 2 -153.9838152811139 +* S^2 of state 2 -0.4918591916900932E-11 +* Energy of state 3 -153.9521067857030 +* S^2 of state 3 0.1745336846845285E-10 +* Saved determinants 47276 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3230899 0.4470172 3.375000 + # Total weight 0.3230899 0.4498027 5.336668 + +.. >>>>> [ RES MEM : 1.692604 GB ] [ VIRT MEM : 8.599289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.912130 s ] [ CPU TIME: 5202.131276 s ] <<<<< .. + +* Number of generators 45016 + +.. >>>>> [ RES MEM : 1.692604 GB ] [ VIRT MEM : 8.599289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.912522 s ] [ CPU TIME: 5202.160167 s ] <<<<< .. + +* Number of selectors 45016 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0637247353202 +* PT2 Energy denominator -153.9838152811139 +* PT2 Energy denominator -153.9521067857030 + +.. >>>>> [ RES MEM : 1.709217 GB ] [ VIRT MEM : 8.613941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.948831 s ] [ CPU TIME: 5204.765559 s ] <<<<< .. + +* Number of generators 43176 + +.. >>>>> [ RES MEM : 1.709217 GB ] [ VIRT MEM : 8.613941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.949207 s ] [ CPU TIME: 5204.794596 s ] <<<<< .. + +* Number of selectors 43176 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 48222 +* Number of fragmented tasks 3957 +* Number of threads for PT2 72 +* Memory (Gb) 0.5391212907433510 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1812402735 0.149E-02 0.5203268794 0.0285629552 5.0742 + 4 -154.1813362809 0.104E-02 0.5214072783 0.0285777293 6.2611 + 6 -154.1818975506 0.676E-03 0.5241865171 0.0287068260 8.5659 + 9 -154.1820823147 0.563E-03 0.5249176493 0.0287595800 10.6217 + 14 -154.1823158772 0.351E-03 0.5253948200 0.0288284526 11.7500 + 15 -154.1821735944 0.357E-03 0.5247713720 0.0287951158 13.4228 + 20 -154.1822462968 0.277E-03 0.5254051814 0.0287962629 14.9338 + 26 -154.1824227206 0.245E-03 0.5260174242 0.0288449952 15.9704 + 27 -154.1824433494 0.236E-03 0.5262248158 0.0288455632 17.4233 + 30 -154.1822799685 0.226E-03 0.5257004238 0.0287988555 19.2958 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.333019 GB ] [ VIRT MEM : 9.121418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.480872 s ] [ CPU TIME: 6583.100358 s ] <<<<< .. + +* Number of generators 43301 + +.. >>>>> [ RES MEM : 2.333019 GB ] [ VIRT MEM : 9.121418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.481261 s ] [ CPU TIME: 6583.128155 s ] <<<<< .. + +* Number of selectors 43301 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 47419 +* Number of fragmented tasks 3083 +* Number of threads for PT2 72 +* Memory (Gb) 0.5391302640363574 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1366149055 0.354E-03 0.6384170631 0.0392967172 5.5000 + 4 -154.1356083016 0.101E-02 0.6339814789 0.0390512229 6.9246 + 7 -154.1357578795 0.572E-03 0.6349933566 0.0390646524 8.4930 + 9 -154.1357595827 0.604E-03 0.6353157023 0.0390531171 10.0060 + 13 -154.1361180289 0.426E-03 0.6365302094 0.0391523811 11.0140 + 17 -154.1363531511 0.351E-03 0.6379244320 0.0391928774 12.5772 + 21 -154.1362944657 0.289E-03 0.6375309181 0.0391860386 14.5018 + 24 -154.1361723728 0.274E-03 0.6368909258 0.0391628441 16.0590 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.474186 GB ] [ VIRT MEM : 9.264633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.070072 s ] [ CPU TIME: 7831.229205 s ] <<<<< .. + +* Number of generators 42603 + +.. >>>>> [ RES MEM : 2.474186 GB ] [ VIRT MEM : 9.264633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.070460 s ] [ CPU TIME: 7831.257614 s ] <<<<< .. + +* Number of selectors 42603 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46433 +* Number of fragmented tasks 2918 +* Number of threads for PT2 72 +* Memory (Gb) 0.5390801571682096 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1139343493 0.674E-03 0.6642507301 0.0424909405 5.0699 + 5 -154.1138992792 0.377E-03 0.6641020523 0.0424724088 6.7996 + 7 -154.1133927981 0.486E-03 0.6618472189 0.0423478987 8.8436 + 9 -154.1135193274 0.398E-03 0.6620187323 0.0423885825 9.9033 + 12 -154.1134740763 0.362E-03 0.6620014793 0.0423632933 11.1187 + 18 -154.1135367195 0.265E-03 0.6617336463 0.0423975370 13.0956 + 22 -154.1134909062 0.255E-03 0.6616341978 0.0423826552 15.4654 +========== ================= =========== =============== =============== ================= + n_d = 81884 + Using pt2-matching weight in selection + # PT2 weight 0.3230899 0.4470172 3.375000 + # Total weight 0.3230899 0.4498027 5.336668 + +.. >>>>> [ RES MEM : 2.510715 GB ] [ VIRT MEM : 9.295311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.782681 s ] [ CPU TIME: 8945.660926 s ] <<<<< .. + +* Number of generators 45016 + +.. >>>>> [ RES MEM : 2.510715 GB ] [ VIRT MEM : 9.295311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.783096 s ] [ CPU TIME: 8945.691416 s ] <<<<< .. + +* Number of selectors 45016 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.2154488 0.8183482 3.375000 + # Total weight 0.2154488 0.8234476 5.336668 +* Correlation ratio 0.8011343256524429 + +Summary at N_det = 47276 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.06372474 -153.98381528 -153.95210679 +# Excit. (au) 0.00000000 0.07990945 0.11161795 +# Excit. (eV) 0.00000000 2.17444785 3.03728030 +# PT2 -0.11858291 0.00021073 -0.15223718 0.00023964 -0.16121360 0.00024475 +# rPT2 -0.11526199 0.00020483 -0.14650395 0.00023061 -0.15466349 0.00023480 +# +# E+PT2 -154.18230765 0.00021073 -154.13605246 0.00023964 -154.11332039 0.00024475 +# E+rPT2 -154.17898673 0.00020483 -154.13031923 0.00023061 -154.10677028 0.00023480 +# Excit. (au) 0.00000000 0.00029802 0.04625518 0.00031911 0.06898726 0.00032297 +# Excit. (eV) 0.00000000 0.00810950 1.25866818 0.00868350 1.87723960 0.00878844 +# ============ ============================= ============================= ============================= + + N_det = 47276 + N_states = 3 + N_sop = 7631 + + * State 1 + < S^2 > = 1.984498335463643E-011 + E = -154.063724735320 + Variance = 0.525721411908866 + PT norm = 0.169740750706521 + PT2 = -0.118582910164682 + rPT2 = -0.115261990629194 + E+PT2 = -154.182307645485 +/- 2.107309604876722E-004 + E+rPT2 = -154.178986725949 +/- 2.048294308115670E-004 + + * State 2 + < S^2 > = -4.918591916900932E-012 + E = -153.983815281114 + Variance = 0.636380003852716 + PT norm = 0.197822190134066 + PT2 = -0.152237179443082 + rPT2 = -0.146503949706539 + E+PT2 = -154.136052460557 +/- 2.396357566837293E-004 + E+rPT2 = -154.130319230820 +/- 2.306111094117279E-004 + + * State 3 + < S^2 > = 1.745336846845285E-011 + E = -153.952106785703 + Variance = 0.660695378304481 + PT norm = 0.205792889995091 + PT2 = -0.161213603315835 + rPT2 = -0.154663493982073 + E+PT2 = -154.113320389019 +/- 2.447475911926461E-004 + E+rPT2 = -154.106770279685 +/- 2.348034956044719E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.990945420627327E-002 2.17444785379734 + Delta E = 0.111617949617170 3.03728029932234 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.625518492787359E-002 1.25866818378942 + Delta E = 6.898725646601719E-002 1.87723959889243 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.866749512893875E-002 1.32431051349248 + Delta E = 7.221644626429224E-002 1.96511036332336 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.128883493901 + Vee = 149.485198240867 + Vecp = 0.000000000000000E+000 + T = 154.130140910669 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.002595364071 + Vee = 149.485371692162 + Vecp = 0.000000000000000E+000 + T = 154.083588783750 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.749450430242 + Vee = 149.376396422156 + Vecp = 0.000000000000000E+000 + T = 153.971127615338 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1670 -154.20302931 + -0.2716 -154.19089463 + -0.3653 -154.19058803 + -0.3318 -154.24535333 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2010 -154.20513268 -0.00210337 -0.05723576 + -0.2541 -154.16971098 0.02118365 0.57643669 + -0.3545 -154.14623297 0.04435506 1.20696323 + -0.5022 -154.13278127 0.11257206 3.06324299 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2320 -154.06699566 0.13603364 3.70166537 + -0.3312 -154.10278700 0.08810763 2.39753160 + -0.4564 -154.11528866 0.07529937 2.04900097 + -0.4516 -154.19902376 0.04632956 1.26069211 + =========== =================== =================== =================== + +* Number of unique beta determinants 17135 +* Number of unique alpha determinants 17135 + +.. >>>>> [ RES MEM : 2.488525 GB ] [ VIRT MEM : 9.264889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.556195 s ] [ CPU TIME: 9000.889476 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 117720 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2068646848201752 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0435990447 0.008585 0.939E-02 -153.9709380220 0.005331 0.113E-01 -153.8940958291 0.030188 0.475E-01 + 2 -154.0715573359 0.000260 0.566E-03 -154.0122729138 0.001916 0.627E-02 -154.0045529172 0.000181 0.101E-02 + 3 -154.0722250203 0.000030 0.105E-03 -154.0174503806 0.000280 0.716E-03 -154.0052838163 0.000030 0.143E-03 + 4 -154.0723168168 0.000003 0.348E-05 -154.0182354677 0.000035 0.325E-04 -154.0054160472 0.000002 0.500E-05 + 5 -154.0723238843 0.000000 0.314E-06 -154.0182993519 0.000007 0.324E-05 -154.0054249266 0.000000 0.632E-06 + 6 -154.0723244212 0.000000 0.215E-07 -154.0183055949 0.000005 0.319E-06 -154.0054258576 0.000000 0.549E-07 + 7 -154.0723244669 0.000000 0.171E-08 -154.0183062691 0.000004 0.181E-06 -154.0054259548 0.000000 0.485E-08 + 8 -154.0723244708 0.000000 0.162E-09 -154.0183062996 0.000002 0.260E-06 -154.0054259646 0.000000 0.531E-09 + 9 -154.0723244712 -0.000000 0.168E-10 -154.0183062648 0.000000 0.463E-07 -154.0054259658 0.000000 0.639E-10 + 10 -154.0723244712 -0.000000 0.181E-11 -154.0183062841 0.000000 0.502E-08 -154.0054259659 0.000000 0.642E-11 + 11 -154.0723244712 -0.000000 0.193E-12 -154.0183062902 0.000000 0.666E-09 -154.0054259660 0.000000 0.672E-12 + 12 -154.0723244712 -0.000000 0.243E-13 -154.0183062913 0.000000 0.857E-10 -154.0054259660 0.000000 0.716E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.614208 GB ] [ VIRT MEM : 9.402191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.391862 s ] [ CPU TIME: 9552.099744 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.545815 GB ] [ VIRT MEM : 9.323082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.401297 s ] [ CPU TIME: 9552.769198 s ] <<<<< .. + +* Energy of state 1 -154.0723244712047 +* S^2 of state 1 -0.2099197612255337E-10 +* Energy of state 2 -154.0183062913223 +* S^2 of state 2 0.1364684205853078E-09 +* Energy of state 3 -154.0054259659548 +* S^2 of state 3 0.2440334909465531E-10 +* Saved determinants 117720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2154488 0.8183482 3.375000 + # Total weight 0.2154488 1.055325 3.417592 + +.. >>>>> [ RES MEM : 2.497757 GB ] [ VIRT MEM : 9.270344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.996403 s ] [ CPU TIME: 9623.609961 s ] <<<<< .. + +* Number of generators 114426 + +.. >>>>> [ RES MEM : 2.497757 GB ] [ VIRT MEM : 9.270344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.997004 s ] [ CPU TIME: 9623.653557 s ] <<<<< .. + +* Number of selectors 114426 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.0723244712047 +* PT2 Energy denominator -154.0183062913223 +* PT2 Energy denominator -154.0054259659548 + +.. >>>>> [ RES MEM : 2.533680 GB ] [ VIRT MEM : 9.305714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.104047 s ] [ CPU TIME: 9631.340317 s ] <<<<< .. + +* Number of generators 103527 + +.. >>>>> [ RES MEM : 2.533680 GB ] [ VIRT MEM : 9.305714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.104563 s ] [ CPU TIME: 9631.378337 s ] <<<<< .. + +* Number of selectors 103527 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 115459 +* Number of fragmented tasks 4462 +* Number of threads for PT2 72 +* Memory (Gb) 1.326748063005507 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1863954072 0.149E-02 0.5104601912 0.0274226119 8.7935 + 4 -154.1864798981 0.998E-03 0.5106564504 0.0274394244 12.9321 + 8 -154.1867489634 0.541E-03 0.5128588832 0.0274679545 14.2929 + 11 -154.1865825916 0.396E-03 0.5115000327 0.0274650394 16.1501 + 13 -154.1863666093 0.418E-03 0.5107084325 0.0274078292 17.2831 + 14 -154.1865187522 0.422E-03 0.5114211753 0.0274427782 18.3831 + 17 -154.1866799775 0.358E-03 0.5117982950 0.0274976752 19.4951 + 19 -154.1866279101 0.316E-03 0.5115796869 0.0274822704 21.4742 + 23 -154.1864539037 0.233E-03 0.5105058616 0.0274503303 22.7741 + 24 -154.1864126748 0.227E-03 0.5103481682 0.0274393418 24.4273 + 29 -154.1865591986 0.224E-03 0.5111682829 0.0274678527 26.9217 + 33 -154.1866362391 0.228E-03 0.5113184199 0.0274945408 28.4121 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.153679 GB ] [ VIRT MEM : 9.584255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.043652 s ] [ CPU TIME: 11668.947506 s ] <<<<< .. + +* Number of generators 113282 + +.. >>>>> [ RES MEM : 3.153679 GB ] [ VIRT MEM : 9.584255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.044244 s ] [ CPU TIME: 11668.990619 s ] <<<<< .. + +* Number of selectors 113282 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 126893 +* Number of fragmented tasks 5163 +* Number of threads for PT2 72 +* Memory (Gb) 1.327488378211856 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1139970360 0.133E-02 0.4453602367 0.0220633225 11.3078 + 5 -154.1142408252 0.102E-02 0.4457047486 0.0221403522 13.6558 + 7 -154.1143659618 0.703E-03 0.4470215523 0.0221360109 15.9569 + 8 -154.1140749117 0.673E-03 0.4452740346 0.0220849377 17.8691 + 10 -154.1139158784 0.575E-03 0.4443590548 0.0220501336 19.2438 + 12 -154.1139669630 0.482E-03 0.4442935805 0.0220713663 22.0989 + 18 -154.1139121371 0.389E-03 0.4440935547 0.0220548659 25.6111 + 24 -154.1138054468 0.263E-03 0.4432044706 0.0220492115 27.0498 + 25 -154.1137974795 0.252E-03 0.4429713059 0.0220549096 29.3498 + 28 -154.1139349929 0.239E-03 0.4438776415 0.0220770741 30.8338 + 29 -154.1139055495 0.229E-03 0.4437094055 0.0220711924 32.2538 + 33 -154.1139034327 0.204E-03 0.4439124718 0.0220634289 33.7668 + 36 -154.1139829252 0.212E-03 0.4444606348 0.0220731627 35.0418 + 39 -154.1139293311 0.202E-03 0.4442145261 0.0220611594 36.1784 + 42 -154.1139710279 0.192E-03 0.4445108306 0.0220654573 39.0329 + 44 -154.1139555121 0.184E-03 0.4444810830 0.0220610844 40.1873 + 48 -154.1139781787 0.167E-03 0.4445168683 0.0220697576 41.2508 + 50 -154.1139631609 0.162E-03 0.4445081357 0.0220626895 42.9399 + 60 -154.1139369787 0.141E-03 0.4444324014 0.0220562751 44.5815 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.413391 GB ] [ VIRT MEM : 9.827545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.635607 s ] [ CPU TIME: 14907.545871 s ] <<<<< .. + +* Number of generators 106206 + +.. >>>>> [ RES MEM : 3.413391 GB ] [ VIRT MEM : 9.827545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.636217 s ] [ CPU TIME: 14907.589528 s ] <<<<< .. + +* Number of selectors 106206 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 117278 +* Number of fragmented tasks 4220 +* Number of threads for PT2 72 +* Memory (Gb) 1.326940378621221 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1325638282 0.148E-02 0.5568035619 0.0312174988 9.9942 + 5 -154.1316444437 0.103E-02 0.5519772214 0.0310305365 12.8399 + 8 -154.1311504876 0.732E-03 0.5502797754 0.0308956384 15.0387 + 9 -154.1311032711 0.640E-03 0.5502757766 0.0308726657 16.4898 + 13 -154.1310308741 0.512E-03 0.5501843277 0.0308413690 18.0670 + 15 -154.1311859709 0.441E-03 0.5505764316 0.0308846832 19.2589 + 19 -154.1310068424 0.357E-03 0.5495023016 0.0308556132 21.7092 + 24 -154.1308627351 0.283E-03 0.5482390828 0.0308506062 23.2429 + 27 -154.1309196950 0.269E-03 0.5484579138 0.0308662108 24.9480 + 28 -154.1310274933 0.264E-03 0.5487689870 0.0308996073 25.9689 + 30 -154.1311138881 0.253E-03 0.5491431567 0.0309223986 27.0839 + 33 -154.1311217579 0.233E-03 0.5490554278 0.0309298755 28.3432 + 35 -154.1311464597 0.240E-03 0.5490734318 0.0309400197 31.4815 + 43 -154.1312725439 0.202E-03 0.5498323027 0.0309610255 34.1399 +========== ================= =========== =============== =============== ================= + n_d = 203897 + Using pt2-matching weight in selection + # PT2 weight 0.2154488 0.8183482 3.375000 + # Total weight 0.2154488 1.055325 3.417592 + +.. >>>>> [ RES MEM : 3.395218 GB ] [ VIRT MEM : 9.787369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.542093 s ] [ CPU TIME: 17381.102281 s ] <<<<< .. + +* Number of generators 114426 + +.. >>>>> [ RES MEM : 3.395218 GB ] [ VIRT MEM : 9.787369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.542645 s ] [ CPU TIME: 17381.142083 s ] <<<<< .. + +* Number of selectors 114426 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 0.2852232 0.7236843 3.375000 + # Total weight 0.2852232 0.9332483 3.417592 +* Correlation ratio 0.8095596912386961 + +Summary at N_det = 117720 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.07232447 -154.01830629 -154.00542597 +# Excit. (au) 0.00000000 0.05401818 0.06689851 +# Excit. (eV) 0.00000000 1.46991012 1.82040176 +# PT2 -0.11431177 0.00022766 -0.09565181 0.00013879 -0.12582697 0.00019958 +# rPT2 -0.11125292 0.00022157 -0.09358745 0.00013579 -0.12204897 0.00019358 +# +# E+PT2 -154.18663624 0.00022766 -154.11395810 0.00013879 -154.13125294 0.00019958 +# E+rPT2 -154.18357739 0.00022157 -154.11189375 0.00013579 -154.12747494 0.00019358 +# Excit. (au) 0.00000000 0.00032196 0.07267814 0.00026663 0.05538330 0.00030275 +# Excit. (eV) 0.00000000 0.00876101 1.97767368 0.00725540 1.50705698 0.00823837 +# ============ ============================= ============================= ============================= + + N_det = 117720 + N_states = 3 + N_sop = 13793 + + * State 1 + < S^2 > = -2.099197612255337E-011 + E = -154.072324471205 + Variance = 0.511318419939549 + PT norm = 0.165814778669197 + PT2 = -0.114311767855491 + rPT2 = -0.111252919907189 + E+PT2 = -154.186636239060 +/- 2.276609119143467E-004 + E+rPT2 = -154.183577391112 +/- 2.215689746940425E-004 + + * State 2 + < S^2 > = 1.364684205853078E-010 + E = -154.018306291322 + Variance = 0.444607137583847 + PT norm = 0.148519442789719 + PT2 = -9.565180814051975E-002 + rPT2 = -9.358745375648853E-002 + E+PT2 = -154.113958099463 +/- 1.387894918782449E-004 + E+rPT2 = -154.111893745079 +/- 1.357941413293518E-004 + + * State 3 + < S^2 > = 2.440334909465531E-011 + E = -154.005425965955 + Variance = 0.549780517276949 + PT norm = 0.175939772863599 + PT2 = -0.125826971678825 + rPT2 = -0.122048969780497 + E+PT2 = -154.131252937634 +/- 1.995762733368777E-004 + E+rPT2 = -154.127474935735 +/- 1.935839210655983E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.401817988237667E-002 1.46991011862088 + Delta E = 6.689850524992380E-002 1.82040176106630 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.267813959734777E-002 1.97767368373578 + Delta E = 5.538330142659006E-002 1.50705698242406 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.168364603307964E-002 1.95061212490125 + Delta E = 5.610245537661740E-002 1.52662616580442 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.153678051921 + Vee = 149.495419661211 + Vecp = 0.000000000000000E+000 + T = 154.136114312460 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.806321548542 + Vee = 149.304196073477 + Vecp = 0.000000000000000E+000 + T = 154.033999576698 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.965710981875 + Vee = 149.426086227876 + Vecp = 0.000000000000000E+000 + T = 154.084379180999 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1153 -154.31096973 + -0.1670 -154.20935328 + -0.2716 -154.19564743 + -0.3653 -154.19424550 + -0.3318 -154.24250821 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1465 -154.07930666 0.23166307 6.30387571 + -0.2010 -154.12806637 0.08128691 2.21193035 + -0.2541 -154.13289090 0.06275652 1.70769266 + -0.3545 -154.13146529 0.06278021 1.70833719 + -0.5022 -154.12688184 0.11562637 3.14635495 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1547 -154.20495520 0.10601453 2.88480349 + -0.2320 -154.11343294 0.09592034 2.61012644 + -0.3312 -154.11935112 0.07629631 2.07612915 + -0.4564 -154.12329676 0.07094873 1.93061414 + -0.4516 -154.18385320 0.05865501 1.59608477 + =========== =================== =================== =================== + +* Number of unique beta determinants 35622 +* Number of unique alpha determinants 35622 + +.. >>>>> [ RES MEM : 3.502922 GB ] [ VIRT MEM : 9.895866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.886019 s ] [ CPU TIME: 17548.958367 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 288110 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4874499402940273 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0578843926 0.007030 0.150E-01 -153.9922049835 0.006260 0.193E-01 -153.9546785727 0.033499 0.282E-01 + 2 -154.1059537069 0.000361 0.788E-03 -154.0498281618 0.000323 0.193E-02 -154.0215885675 0.002060 0.316E-02 + 3 -154.1079016079 0.000031 0.893E-04 -154.0527844360 0.000031 0.427E-03 -154.0246261480 0.000307 0.530E-03 + 4 -154.1080782631 0.000004 0.144E-04 -154.0534393991 0.000006 0.153E-03 -154.0250989157 0.000052 0.284E-04 + 5 -154.1081013251 0.000001 0.283E-05 -154.0536612570 0.000002 0.131E-04 -154.0251474919 0.000017 0.259E-05 + 6 -154.1081049522 0.000000 0.250E-06 -154.0536925512 0.000000 0.209E-05 -154.0251526532 0.000015 0.355E-06 + 7 -154.1081054839 0.000000 0.284E-07 -154.0536967091 0.000000 0.274E-06 -154.0251532434 0.000017 0.105E-06 + 8 -154.1081055601 0.000000 0.437E-08 -154.0536973214 0.000000 0.402E-07 -154.0251531047 0.000015 0.177E-06 + 9 -154.1081055715 0.000000 0.669E-09 -154.0536974184 0.000000 0.713E-08 -154.0251525869 0.000004 0.480E-06 + 10 -154.1081055733 0.000000 0.906E-10 -154.0536974351 0.000000 0.127E-08 -154.0251527015 0.000000 0.435E-07 + 11 -154.1081055735 0.000000 0.118E-10 -154.0536974380 0.000000 0.178E-09 -154.0251527797 0.000000 0.595E-08 + 12 -154.1081055735 0.000000 0.151E-11 -154.0536974384 0.000000 0.218E-10 -154.0251527927 0.000000 0.892E-09 + 13 -154.1081055735 0.000000 0.173E-12 -154.0536974385 0.000000 0.240E-11 -154.0251527948 0.000000 0.153E-09 + 14 -154.1081055735 0.000000 0.189E-13 -154.0536974385 0.000000 0.268E-12 -154.0251527951 -0.000000 0.231E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.529697 GB ] [ VIRT MEM : 9.921608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.690560 s ] [ CPU TIME: 19451.517065 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.207848 GB ] [ VIRT MEM : 9.599331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.765318 s ] [ CPU TIME: 19456.887044 s ] <<<<< .. + +* Energy of state 1 -154.1081055735470 +* S^2 of state 1 0.7359436813632191E-11 +* Energy of state 2 -154.0536974384865 +* S^2 of state 2 0.1827503746448175E-10 +* Energy of state 3 -154.0251527951405 +* S^2 of state 3 -0.1152296527659326E-10 +* Saved determinants 288110 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2852232 0.7236843 3.375000 + # Total weight 0.2852232 0.7561142 3.501321 + +.. >>>>> [ RES MEM : 3.158489 GB ] [ VIRT MEM : 9.546574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.698706 s ] [ CPU TIME: 19565.105756 s ] <<<<< .. + +* Number of generators 284206 + +.. >>>>> [ RES MEM : 3.158489 GB ] [ VIRT MEM : 9.546574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.699665 s ] [ CPU TIME: 19565.175161 s ] <<<<< .. + +* Number of selectors 284206 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* PT2 Energy denominator -154.1081055735470 +* PT2 Energy denominator -154.0536974384865 +* PT2 Energy denominator -154.0251527951405 + +.. >>>>> [ RES MEM : 3.305836 GB ] [ VIRT MEM : 9.699528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.970792 s ] [ CPU TIME: 19584.646911 s ] <<<<< .. + +* Number of generators 270916 + +.. >>>>> [ RES MEM : 3.305836 GB ] [ VIRT MEM : 9.699528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.971706 s ] [ CPU TIME: 19584.713335 s ] <<<<< .. + +* Number of selectors 270916 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 304018 +* Number of fragmented tasks 6010 +* Number of threads for PT2 72 +* Memory (Gb) 3.233496708124876 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1898224132 0.673E-03 0.3945242044 0.0181067374 20.4483 + 4 -154.1894697715 0.539E-03 0.3922315837 0.0180547814 25.3023 + 6 -154.1897703128 0.485E-03 0.3954808257 0.0180423104 30.1564 + 8 -154.1898219881 0.353E-03 0.3961305324 0.0180431302 31.7203 + 9 -154.1897502174 0.296E-03 0.3967162671 0.0179889550 33.9163 + 11 -154.1896249719 0.261E-03 0.3967170682 0.0179426633 35.5652 + 12 -154.1896074058 0.256E-03 0.3966224561 0.0179387121 37.0574 + 13 -154.1897066838 0.256E-03 0.3973930574 0.0179514418 38.3519 + 15 -154.1897603810 0.237E-03 0.3973693040 0.0179710502 40.2828 + 18 -154.1899631171 0.232E-03 0.3986511784 0.0179979035 44.3203 + 22 -154.1899281998 0.210E-03 0.3986826261 0.0179799395 46.1149 + 23 -154.1899825344 0.208E-03 0.3989474844 0.0179915874 47.6653 + 24 -154.1899624890 0.200E-03 0.3985978262 0.0179971770 49.5373 + 27 -154.1899039681 0.170E-03 0.3983040948 0.0179819141 52.8143 + 29 -154.1899845130 0.189E-03 0.3987628347 0.0179967134 57.2083 + 32 -154.1899992549 0.172E-03 0.3986925258 0.0180037118 58.5363 + 34 -154.1901407734 0.175E-03 0.3997139471 0.0180221513 61.0163 + 35 -154.1901744907 0.176E-03 0.3999212300 0.0180298733 62.0875 + 37 -154.1901206866 0.170E-03 0.3995244460 0.0180237788 64.4593 + 40 -154.1900510155 0.164E-03 0.3990254317 0.0180164768 66.4663 + 43 -154.1901231140 0.166E-03 0.3994948475 0.0180262653 70.2515 + 51 -154.1902348548 0.147E-03 0.4001226365 0.0180438702 74.1199 + 58 -154.1901613692 0.133E-03 0.3996556527 0.0180301674 77.7853 + 60 -154.1901754155 0.133E-03 0.3998669595 0.0180284917 78.9516 + 61 -154.1901643498 0.134E-03 0.3998393343 0.0180240776 80.9825 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.131687 GB ] [ VIRT MEM : 10.375210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.462415 s ] [ CPU TIME: 25414.312974 s ] <<<<< .. + +* Number of generators 271861 + +.. >>>>> [ RES MEM : 4.131687 GB ] [ VIRT MEM : 10.375210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.463353 s ] [ CPU TIME: 25414.380029 s ] <<<<< .. + +* Number of selectors 271861 +* Number of comb teeth 100 +* pt2_n_tasks_max 28 +* Number of tasks 310053 +* Number of fragmented tasks 7110 +* Number of threads for PT2 72 +* Memory (Gb) 3.233564546220005 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1335232257 0.176E-03 0.3936959239 0.0172441407 20.2350 + 4 -154.1334960886 0.175E-03 0.3934438052 0.0172397353 24.0760 + 6 -154.1331402652 0.502E-03 0.3918662052 0.0171598842 32.2490 + 9 -154.1330454800 0.350E-03 0.3905073112 0.0171799576 34.8161 + 10 -154.1330982939 0.353E-03 0.3905858115 0.0171984651 36.5212 + 13 -154.1330278694 0.264E-03 0.3907431846 0.0171673168 37.6991 + 15 -154.1329354043 0.316E-03 0.3904586432 0.0171455744 42.7711 + 18 -154.1332448933 0.277E-03 0.3920580265 0.0172054645 44.7070 + 22 -154.1335317451 0.278E-03 0.3936165350 0.0172607257 46.0990 + 23 -154.1335648129 0.256E-03 0.3936556493 0.0172703037 47.5911 + 24 -154.1334301968 0.281E-03 0.3929941354 0.0172418435 49.7251 + 27 -154.1333385099 0.248E-03 0.3923333552 0.0172288837 51.2121 + 28 -154.1333501034 0.239E-03 0.3925012373 0.0172275602 52.8541 + 29 -154.1333182060 0.232E-03 0.3921453516 0.0172274008 56.3500 + 32 -154.1333104755 0.260E-03 0.3920868562 0.0172286606 61.1012 + 36 -154.1334162847 0.242E-03 0.3930686373 0.0172321702 62.7501 + 41 -154.1332898644 0.238E-03 0.3924212960 0.0172079679 67.6751 + 44 -154.1331955749 0.231E-03 0.3918973068 0.0171916353 68.9131 + 47 -154.1332810112 0.243E-03 0.3923605511 0.0172071229 70.9941 + 49 -154.1332875870 0.236E-03 0.3924325328 0.0172080964 72.9111 + 50 -154.1333019642 0.234E-03 0.3924637506 0.0172131327 75.2640 + 58 -154.1333348649 0.231E-03 0.3925978460 0.0172194232 77.0132 + 60 -154.1334250959 0.232E-03 0.3931384197 0.0172348120 80.6615 + 67 -154.1333114509 0.222E-03 0.3926085675 0.0172099142 81.7106 + 73 -154.1333325569 0.211E-03 0.3927022716 0.0172155529 84.8661 + 80 -154.1334079498 0.200E-03 0.3932471424 0.0172256376 89.3630 + 85 -154.1333971040 0.193E-03 0.3931921045 0.0172242736 91.3181 + 89 -154.1334014845 0.176E-03 0.3931086509 0.0172284041 92.6694 + 91 -154.1333734950 0.173E-03 0.3929850153 0.0172226076 95.4741 + 97 -154.1332973123 0.163E-03 0.3926104571 0.0172064149 98.2283 + 98 -154.1332771763 0.163E-03 0.3925011578 0.0172025451 101.3246 + 113 -154.1333747929 0.143E-03 0.3931240550 0.0172171448 102.3878 + 115 -154.1334597848 0.138E-03 0.3935686892 0.0172333633 103.4110 + 120 -154.1334131662 0.133E-03 0.3933095653 0.0172250591 105.0050 + 122 -154.1334246653 0.132E-03 0.3933644378 0.0172272608 107.1601 + 124 -154.1334108053 0.130E-03 0.3932939667 0.0172245511 108.2474 + 128 -154.1333883656 0.127E-03 0.3931942347 0.0172196117 110.5692 + 131 -154.1334025005 0.125E-03 0.3933008571 0.0172215114 111.6077 + 136 -154.1333732222 0.122E-03 0.3930947345 0.0172170465 114.7790 + 141 -154.1333561943 0.117E-03 0.3929988854 0.0172140710 117.9248 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.122211 GB ] [ VIRT MEM : 10.133183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.983381 s ] [ CPU TIME: 33899.556732 s ] <<<<< .. + +* Number of generators 263490 + +.. >>>>> [ RES MEM : 4.122211 GB ] [ VIRT MEM : 10.133183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.995021 s ] [ CPU TIME: 33900.381692 s ] <<<<< .. + +* Number of selectors 263490 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 293546 +* Number of fragmented tasks 5501 +* Number of threads for PT2 72 +* Memory (Gb) 3.232923583313823 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1152083171 0.301E-03 0.4265094228 0.0203447840 20.8056 + 4 -154.1148434743 0.430E-03 0.4238615287 0.0202924520 23.1375 + 6 -154.1141025006 0.583E-03 0.4207759879 0.0200975860 26.8032 + 8 -154.1142267177 0.515E-03 0.4214286141 0.0201189779 29.6882 + 9 -154.1140602623 0.498E-03 0.4208806442 0.0200728219 31.2474 + 10 -154.1138492513 0.492E-03 0.4200156990 0.0200205322 33.7353 + 14 -154.1139641126 0.334E-03 0.4203117548 0.0200634663 37.2882 + 18 -154.1139416254 0.243E-03 0.4206415901 0.0200414438 39.4372 + 19 -154.1140169797 0.209E-03 0.4210201311 0.0200555940 41.0032 + 20 -154.1141029827 0.216E-03 0.4214482674 0.0200743106 44.0112 + 23 -154.1141275113 0.195E-03 0.4212961240 0.0200886034 47.5018 + 28 -154.1142360076 0.201E-03 0.4218954187 0.0201109506 53.0459 + 31 -154.1143774841 0.198E-03 0.4227221900 0.0201333089 54.4222 + 32 -154.1143903194 0.192E-03 0.4228557215 0.0201334466 57.2157 + 34 -154.1144283175 0.181E-03 0.4230868406 0.0201397921 59.1911 + 38 -154.1144991142 0.178E-03 0.4234539453 0.0201552604 63.4712 + 45 -154.1145509568 0.185E-03 0.4238492297 0.0201614739 65.7575 + 50 -154.1145482313 0.166E-03 0.4237319033 0.0201651973 69.1231 + 52 -154.1145513880 0.161E-03 0.4237027808 0.0201676221 70.6320 + 54 -154.1145524387 0.156E-03 0.4236980351 0.0201689907 72.0731 + 58 -154.1145539714 0.141E-03 0.4236631359 0.0201707051 73.4808 + 65 -154.1146146749 0.124E-03 0.4240318443 0.0201816240 75.3481 +========== ================= =========== =============== =============== ================= + n_d = 499021 + Using pt2-matching weight in selection + # PT2 weight 0.2852232 0.7236843 3.375000 + # Total weight 0.2852232 0.7561142 3.501321 + +.. >>>>> [ RES MEM : 4.032246 GB ] [ VIRT MEM : 9.894699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.656423 s ] [ CPU TIME: 39401.962643 s ] <<<<< .. + +* Number of generators 284206 + +.. >>>>> [ RES MEM : 4.032246 GB ] [ VIRT MEM : 9.894699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.657389 s ] [ CPU TIME: 39402.031621 s ] <<<<< .. + +* Number of selectors 284206 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 + Using pt2-matching weight in selection + # PT2 weight 0.5107186 0.5868214 2.940789 + # Total weight 0.5107186 0.6131182 3.050858 +* Correlation ratio 0.8631856503663048 + +Summary at N_det = 288110 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.10810557 -154.05369744 -154.02515280 +# Excit. (au) 0.00000000 0.05440814 0.08295278 +# Excit. (eV) 0.00000000 1.48052134 2.25726096 +# PT2 -0.08208456 0.00013481 -0.07965876 0.00011726 -0.08949763 0.00012687 +# rPT2 -0.08063116 0.00013242 -0.07831071 0.00011527 -0.08772655 0.00012436 +# +# E+PT2 -154.19019014 0.00013481 -154.13335619 0.00011726 -154.11465043 0.00012687 +# E+rPT2 -154.18873673 0.00013242 -154.13200815 0.00011527 -154.11287934 0.00012436 +# Excit. (au) 0.00000000 0.00019065 0.05683394 0.00017867 0.07553971 0.00018512 +# Excit. (eV) 0.00000000 0.00518774 1.54653097 0.00486184 2.05554098 0.00503743 +# ============ ============================= ============================= ============================= + + N_det = 288110 + N_states = 3 + N_sop = 34165 + + * State 1 + < S^2 > = 7.359436813632191E-012 + E = -154.108105573547 + Variance = 0.400091309288200 + PT norm = 0.134258656123626 + PT2 = -8.208456395713074E-002 + rPT2 = -8.063115618330102E-002 + E+PT2 = -154.190190137504 +/- 1.348070800717989E-004 + E+rPT2 = -154.188736729730 +/- 1.324201555551997E-004 + + * State 2 + < S^2 > = 1.827503746448175E-011 + E = -154.053697438487 + Variance = 0.392998885433251 + PT norm = 0.131202404714726 + PT2 = -7.965875583145110E-002 + rPT2 = -7.831070971414228E-002 + E+PT2 = -154.133356194318 +/- 1.172593022186006E-004 + E+rPT2 = -154.132008148201 +/- 1.152749510267669E-004 + + * State 3 + < S^2 > = -1.152296527659326E-011 + E = -154.025152795141 + Variance = 0.424220817874336 + PT norm = 0.142087074860665 + PT2 = -8.949763364831696E-002 + rPT2 = -8.772654550697848E-002 + E+PT2 = -154.114650428789 +/- 1.268748178511107E-004 + E+rPT2 = -154.112879340647 +/- 1.243640644806520E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.440813506044151E-002 1.48052134364353 + Delta E = 8.295277840645099E-002 2.25726095571647 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.683394318612114E-002 1.54653097072711 + Delta E = 7.553970871526476E-002 2.05554097601994 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.672858152959748E-002 1.54366393290066 + Delta E = 7.585738908278472E-002 2.06418550250568 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.153897097013 + Vee = 149.431484949555 + Vecp = 0.000000000000000E+000 + T = 154.164486966866 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.953956337005 + Vee = 149.317061981749 + Vecp = 0.000000000000000E+000 + T = 154.133377309725 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.805887587448 + Vee = 149.290982078665 + Vecp = 0.000000000000000E+000 + T = 154.039933106598 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1113 -154.20232195 + -0.1153 -154.20821066 + -0.1670 -154.20839016 + -0.2716 -154.19844964 + -0.3653 -154.19661360 + -0.3318 -154.23635200 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0936 -154.23511737 -0.03279542 -0.89240914 + -0.1465 -154.11710812 0.09110254 2.47902727 + -0.2010 -154.13867799 0.06971216 1.89696530 + -0.2541 -154.13964104 0.05880860 1.60026426 + -0.3545 -154.13675290 0.05986070 1.62889317 + -0.5022 -154.13183953 0.10451247 2.84393040 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1220 -154.07557367 0.12674828 3.44899781 + -0.1547 -154.12624798 0.08196268 2.23031897 + -0.2320 -154.10910891 0.09928124 2.70158132 + -0.3312 -154.11480068 0.08364896 2.27620495 + -0.4564 -154.11891664 0.07769696 2.11424274 + -0.4516 -154.16510213 0.07124987 1.93880852 + =========== =================== =================== =================== + +* Number of unique beta determinants 78737 +* Number of unique alpha determinants 78737 + +.. >>>>> [ RES MEM : 3.977077 GB ] [ VIRT MEM : 9.841522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.809135 s ] [ CPU TIME: 39891.830737 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 723825 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.192665033042431 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0162269893 0.033696 0.818E-01 -153.9592174748 0.032984 0.308E-01 -153.9547624086 0.039157 0.130E+00 + 2 -154.0970060773 0.010058 0.689E-02 -154.0419061560 0.004440 0.710E-02 -154.0354846441 0.001998 0.210E-02 + 3 -154.1108407636 0.001883 0.931E-03 -154.0537537292 0.000587 0.147E-02 -154.0391476697 0.000231 0.504E-03 + 4 -154.1130248180 0.000283 0.136E-03 -154.0574455387 0.000058 0.332E-03 -154.0395959797 0.000045 0.507E-04 + 5 -154.1132711697 0.000064 0.218E-04 -154.0580724177 0.000016 0.418E-04 -154.0396658294 0.000009 0.543E-05 + 6 -154.1133130529 0.000009 0.425E-05 -154.0581450488 0.000005 0.445E-05 -154.0396759260 0.000004 0.733E-06 + 7 -154.1133215591 0.000001 0.683E-06 -154.0581551445 0.000002 0.745E-06 -154.0396775052 0.000005 0.144E-06 + 8 -154.1133230803 0.000000 0.101E-06 -154.0581567720 0.000000 0.124E-06 -154.0396778269 0.000005 0.586E-07 + 9 -154.1133233147 0.000000 0.143E-07 -154.0581570527 0.000000 0.250E-07 -154.0396778543 0.000006 0.567E-07 + 10 -154.1133233479 0.000000 0.199E-08 -154.0581571081 0.000000 0.535E-08 -154.0396777854 0.000005 0.112E-06 + 11 -154.1133233526 -0.000000 0.297E-09 -154.0581571199 0.000000 0.931E-09 -154.0396776493 0.000001 0.141E-06 + 12 -154.1133233533 -0.000000 0.523E-10 -154.0581571220 0.000000 0.120E-09 -154.0396776918 0.000000 0.186E-07 + 13 -154.1133233534 -0.000000 0.792E-11 -154.0581571223 0.000000 0.135E-10 -154.0396777213 0.000000 0.245E-08 + 14 -154.1133233535 -0.000000 0.113E-11 -154.0581571223 0.000000 0.163E-11 -154.0396777267 0.000000 0.355E-09 + 1 -154.1133233535 0.000000 0.113E-11 -154.0581571223 0.000000 0.163E-11 -154.0396777267 0.000000 0.355E-09 + 2 -154.1133233535 0.000000 0.289E-12 -154.0581571223 0.000000 0.393E-12 -154.0396777274 0.000000 0.961E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.874092 GB ] [ VIRT MEM : 10.737995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.377736 s ] [ CPU TIME: 46514.901703 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.065273 GB ] [ VIRT MEM : 9.928413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.505898 s ] [ CPU TIME: 46524.107231 s ] <<<<< .. + +* Energy of state 1 -154.1133233534650 +* S^2 of state 1 0.5739829012989172E-12 +* Energy of state 2 -154.0581571223403 +* S^2 of state 2 0.9137032166243729E-12 +* Energy of state 3 -154.0396777273939 +* S^2 of state 3 0.2183603589140668E-09 +* Saved determinants 723825 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5107186 0.5868214 2.940789 + # Total weight 0.5107186 0.6148319 2.991783 + +.. >>>>> [ RES MEM : 3.921535 GB ] [ VIRT MEM : 9.779064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.790862 s ] [ CPU TIME: 46723.020390 s ] <<<<< .. + +* Number of generators 707448 + +.. >>>>> [ RES MEM : 3.921535 GB ] [ VIRT MEM : 9.779064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.792765 s ] [ CPU TIME: 46723.158028 s ] <<<<< .. + +* Number of selectors 707448 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* PT2 Energy denominator -154.1133233534650 +* PT2 Energy denominator -154.0581571223403 +* PT2 Energy denominator -154.0396777273939 + +.. >>>>> [ RES MEM : 4.307259 GB ] [ VIRT MEM : 10.170921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.511107 s ] [ CPU TIME: 46766.353160 s ] <<<<< .. + +* Number of generators 636596 + +.. >>>>> [ RES MEM : 4.307259 GB ] [ VIRT MEM : 10.170921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 686.512846 s ] [ CPU TIME: 46766.477648 s ] <<<<< .. + +* Number of selectors 636596 +* Number of comb teeth 100 +* pt2_n_tasks_max 64 +* Number of tasks 703138 +* Number of fragmented tasks 6298 +* Number of threads for PT2 72 +* Memory (Gb) 8.104587886184454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1904108362 0.175E-03 0.3820404795 0.0165806051 38.6480 + 4 -154.1906935752 0.376E-03 0.3844606543 0.0166089349 41.4461 + 5 -154.1906987151 0.287E-03 0.3848841623 0.0165894923 44.8810 + 6 -154.1908131293 0.265E-03 0.3849743354 0.0166272409 47.6991 + 7 -154.1907857774 0.224E-03 0.3844190859 0.0166375752 53.4020 + 8 -154.1907536564 0.198E-03 0.3846957770 0.0166176929 58.4292 + 9 -154.1906277580 0.210E-03 0.3838640653 0.0165953406 60.5410 + 10 -154.1906295483 0.191E-03 0.3836517228 0.0166012602 62.1070 + 12 -154.1908145374 0.178E-03 0.3848613092 0.0166289725 67.0801 + 14 -154.1907599012 0.220E-03 0.3846493288 0.0166170132 68.8551 + 15 -154.1907858438 0.207E-03 0.3844023377 0.0166351380 70.8510 + 19 -154.1910710549 0.332E-03 0.3861131647 0.0166813088 77.7684 + 20 -154.1910298145 0.299E-03 0.3860526876 0.0166662932 80.8780 + 24 -154.1909119403 0.264E-03 0.3856516860 0.0166319141 85.3764 + 25 -154.1909387511 0.259E-03 0.3859044244 0.0166341021 86.6530 + 27 -154.1909366798 0.232E-03 0.3855890345 0.0166484020 88.5530 + 28 -154.1910090870 0.235E-03 0.3859675600 0.0166628692 94.3060 + 31 -154.1910098511 0.225E-03 0.3857886053 0.0166719429 95.8512 + 32 -154.1910601668 0.233E-03 0.3861888565 0.0166757549 101.0130 + 34 -154.1911119341 0.237E-03 0.3865332489 0.0166826294 106.5092 + 40 -154.1911126822 0.219E-03 0.3864653021 0.0166838255 110.0760 + 42 -154.1910980500 0.212E-03 0.3862843850 0.0166864014 114.7930 + 44 -154.1911108957 0.204E-03 0.3863147788 0.0166899420 115.8520 + 45 -154.1911485999 0.186E-03 0.3864980210 0.0166983474 119.9071 + 47 -154.1911287919 0.179E-03 0.3865262666 0.0166908471 126.2680 + 58 -154.1910738728 0.161E-03 0.3861766718 0.0166799076 129.7028 + 62 -154.1912289568 0.171E-03 0.3870591275 0.0167082004 131.6422 + 63 -154.1912145972 0.169E-03 0.3869723351 0.0167058792 136.0140 + 65 -154.1912219910 0.169E-03 0.3870561644 0.0167068344 137.6192 + 69 -154.1911922639 0.156E-03 0.3869386002 0.0166997833 144.6720 + 71 -154.1911942628 0.140E-03 0.3868918968 0.0167025169 145.9700 + 72 -154.1912029931 0.131E-03 0.3869184851 0.0167045440 148.2066 + 82 -154.1911692804 0.122E-03 0.3868244474 0.0166936645 153.1340 + 86 -154.1912113457 0.115E-03 0.3869542927 0.0167046826 156.7645 + 93 -154.1911570492 0.112E-03 0.3866640313 0.0166934717 158.4865 + 98 -154.1911554852 0.108E-03 0.3866709700 0.0166921853 159.5724 + 101 -154.1912067584 0.106E-03 0.3868832662 0.0167039687 165.5515 + 105 -154.1912155152 0.103E-03 0.3869351848 0.0167055521 170.3365 + 114 -154.1912329977 0.950E-04 0.3870673473 0.0167074161 171.5922 + 115 -154.1912151562 0.958E-04 0.3869703320 0.0167040370 173.8390 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.719128 GB ] [ VIRT MEM : 10.847462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.099790 s ] [ CPU TIME: 59324.592981 s ] <<<<< .. + +* Number of generators 637689 + +.. >>>>> [ RES MEM : 4.719128 GB ] [ VIRT MEM : 10.847462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.101518 s ] [ CPU TIME: 59324.717662 s ] <<<<< .. + +* Number of selectors 637689 +* Number of comb teeth 100 +* pt2_n_tasks_max 64 +* Number of tasks 714101 +* Number of fragmented tasks 7484 +* Number of threads for PT2 72 +* Memory (Gb) 8.104666348658503 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1316620965 0.558E-03 0.3671873683 0.0156419150 41.9925 + 4 -154.1326060543 0.109E-02 0.3730401020 0.0157835669 43.1145 + 5 -154.1327659050 0.839E-03 0.3730144854 0.0158404007 47.1582 + 6 -154.1327532869 0.670E-03 0.3717879958 0.0158895268 48.5475 + 7 -154.1332526251 0.766E-03 0.3747010706 0.0159742803 53.6755 + 8 -154.1330813137 0.633E-03 0.3747585670 0.0159023491 58.4747 + 9 -154.1331473659 0.554E-03 0.3748047435 0.0159259186 65.2985 + 12 -154.1328853976 0.440E-03 0.3730629944 0.0158881859 66.8119 + 15 -154.1330826198 0.456E-03 0.3740097017 0.0159355551 72.7385 + 18 -154.1333550111 0.457E-03 0.3757989311 0.0159806942 76.1146 + 19 -154.1336856067 0.515E-03 0.3775608238 0.0160439751 78.1625 + 20 -154.1336671837 0.489E-03 0.3776638040 0.0160333629 83.3605 + 24 -154.1334950274 0.429E-03 0.3771008775 0.0159885587 89.5705 + 27 -154.1334330212 0.387E-03 0.3766551949 0.0159826129 96.8947 + 30 -154.1334985264 0.360E-03 0.3771970043 0.0159923301 104.9399 + 34 -154.1337730831 0.328E-03 0.3787350007 0.0160449815 109.1132 + 40 -154.1336027387 0.293E-03 0.3779041551 0.0160110714 111.3255 + 41 -154.1336766467 0.295E-03 0.3782243778 0.0160275209 114.1875 + 42 -154.1336456744 0.290E-03 0.3781907389 0.0160163814 115.5836 + 43 -154.1335767109 0.292E-03 0.3778142374 0.0160033628 126.1375 + 52 -154.1336749586 0.248E-03 0.3780115878 0.0160345947 127.3405 + 54 -154.1335922059 0.253E-03 0.3775989394 0.0160171443 129.0545 + 55 -154.1335639371 0.250E-03 0.3774461586 0.0160115021 132.7946 + 58 -154.1335077625 0.235E-03 0.3771990169 0.0159985629 134.6625 + 60 -154.1335893337 0.238E-03 0.3776143340 0.0160143953 149.0610 + 70 -154.1336585276 0.206E-03 0.3782224999 0.0160197009 150.0665 + 77 -154.1337273545 0.196E-03 0.3787278286 0.0160283934 154.9985 + 82 -154.1336859472 0.186E-03 0.3784527264 0.0160222196 160.0300 + 87 -154.1337297216 0.174E-03 0.3787548548 0.0160278823 161.6345 + 94 -154.1338665396 0.174E-03 0.3795172154 0.0160518281 164.2049 + 103 -154.1338980014 0.168E-03 0.3797489963 0.0160560917 165.9995 + 104 -154.1338824004 0.162E-03 0.3796902112 0.0160524830 171.8105 + 115 -154.1338190924 0.135E-03 0.3794831555 0.0160357313 185.4599 + 116 -154.1338069825 0.134E-03 0.3794048046 0.0160338137 187.9105 + 128 -154.1338011748 0.131E-03 0.3793749950 0.0160325333 191.4268 + 143 -154.1338036811 0.123E-03 0.3793511340 0.0160342885 200.4195 + 153 -154.1337622949 0.117E-03 0.3790455978 0.0160294374 202.3526 + 155 -154.1337422103 0.116E-03 0.3789464945 0.0160254252 206.7732 + 160 -154.1337066195 0.115E-03 0.3787642356 0.0160182042 213.0713 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.946743 GB ] [ VIRT MEM : 10.880680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1080.573152 s ] [ CPU TIME: 74664.815657 s ] <<<<< .. + +* Number of generators 688332 + +.. >>>>> [ RES MEM : 4.946743 GB ] [ VIRT MEM : 10.880680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1080.574975 s ] [ CPU TIME: 74664.945389 s ] <<<<< .. + +* Number of selectors 688332 +* Number of comb teeth 100 +* pt2_n_tasks_max 69 +* Number of tasks 752887 +* Number of fragmented tasks 6024 +* Number of threads for PT2 72 +* Memory (Gb) 8.108502021580934 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1169096554 0.133E-03 0.3848274488 0.0164948774 47.7541 + 4 -154.1157742945 0.121E-02 0.3787432116 0.0162669487 53.2064 + 5 -154.1157989812 0.872E-03 0.3791946869 0.0162594399 58.7028 + 6 -154.1154700669 0.790E-03 0.3771170454 0.0162057573 65.1883 + 7 -154.1152502668 0.681E-03 0.3762440039 0.0161588049 69.9678 + 8 -154.1154396829 0.587E-03 0.3777674158 0.0161739231 72.5002 + 9 -154.1153738985 0.526E-03 0.3773473357 0.0161643812 76.6057 +========== ================= =========== =============== =============== ================= + n_d = 1253701 + Using pt2-matching weight in selection + # PT2 weight 0.5107186 0.5868214 2.940789 + # Total weight 0.5107186 0.6148319 2.991783 + +.. >>>>> [ RES MEM : 4.530121 GB ] [ VIRT MEM : 10.363480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.026979 s ] [ CPU TIME: 80337.075208 s ] <<<<< .. + +* Number of generators 707448 + +.. >>>>> [ RES MEM : 4.530121 GB ] [ VIRT MEM : 10.363480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.028821 s ] [ CPU TIME: 80337.207363 s ] <<<<< .. + +* Number of selectors 707448 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 + Using pt2-matching weight in selection + # PT2 weight 1.091254 0.4511385 1.884649 + # Total weight 1.091254 0.4726725 1.917329 +* Correlation ratio 0.8702444846203913 + +Summary at N_det = 723825 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.11332335 -154.05815712 -154.03967773 +# Excit. (au) 0.00000000 0.05516623 0.07364563 +# Excit. (eV) 0.00000000 1.50115020 2.00400034 +# PT2 -0.07790901 0.00008712 -0.07552977 0.00010972 -0.07557254 0.00042930 +# rPT2 -0.07662875 0.00008569 -0.07433913 0.00010799 -0.07437213 0.00042248 +# +# E+PT2 -154.19123236 0.00008712 -154.13368689 0.00010972 -154.11525026 0.00042930 +# E+rPT2 -154.18995211 0.00008569 -154.13249625 0.00010799 -154.11404986 0.00042248 +# Excit. (au) 0.00000000 0.00012320 0.05754547 0.00014010 0.07598210 0.00043805 +# Excit. (eV) 0.00000000 0.00335251 1.56589264 0.00381229 2.06757905 0.01191988 +# ============ ============================= ============================= ============================= + + N_det = 723825 + N_states = 3 + N_sop = 58506 + + * State 1 + < S^2 > = 5.739829012989172E-013 + E = -154.113323353465 + Variance = 0.387056239287285 + PT norm = 0.129256554283085 + PT2 = -7.790901006965528E-002 + rPT2 = -7.662875379973302E-002 + E+PT2 = -154.191232363535 +/- 8.711718396531507E-005 + E+rPT2 = -154.189952107265 +/- 8.568561243219138E-005 + + * State 2 + < S^2 > = 9.137032166243729E-013 + E = -154.058157122340 + Variance = 0.378592781195026 + PT norm = 0.126555497729500 + PT2 = -7.552976990308739E-002 + rPT2 = -7.433913250083561E-002 + E+PT2 = -154.133686892243 +/- 1.097191305697259E-004 + E+rPT2 = -154.132496254841 +/- 1.079895383736093E-004 + + * State 3 + < S^2 > = 2.183603589140668E-010 + E = -154.039677727394 + Variance = 0.376719478243674 + PT norm = 0.127045226039471 + PT2 = -7.557253644554790E-002 + rPT2 = -7.437213380381287E-002 + E+PT2 = -154.115250263839 +/- 4.292970456615548E-004 + E+rPT2 = -154.114049861198 +/- 4.224780432575203E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.516623112470143E-002 1.50115019634032 + Delta E = 7.364562607105540E-002 2.00400034191694 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.754547129126932E-002 1.56589264421773 + Delta E = 7.598209969516279E-002 2.06757905244448 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.745585242360107E-002 1.56345398966307 + Delta E = 7.590224606695983E-002 2.06540612369420 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.149457338721 + Vee = 149.417589109609 + Vecp = 0.000000000000000E+000 + T = 154.168725268602 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.953089033364 + Vee = 149.304511354334 + Vecp = 0.000000000000000E+000 + T = 154.140600949645 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.772824811674 + Vee = 149.229585703448 + Vecp = 0.000000000000000E+000 + T = 154.053741773788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0806 -154.21322135 + -0.1113 -154.20337125 + -0.1153 -154.20827557 + -0.1670 -154.20838696 + -0.2716 -154.19994231 + -0.3653 -154.19802674 + -0.3318 -154.23302862 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0783 -154.14163253 0.07158882 1.94803172 + -0.0936 -154.21895458 -0.01558333 -0.42404409 + -0.1465 -154.12670190 0.08157367 2.21973343 + -0.2010 -154.14190501 0.06648194 1.80906649 + -0.2541 -154.14204924 0.05789307 1.57535128 + -0.3545 -154.13910576 0.05892098 1.60332221 + -0.5022 -154.13447283 0.09855580 2.68184083 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0877 -154.12056861 0.09265273 2.52121030 + -0.1220 -154.08876600 0.11460525 3.11856899 + -0.1547 -154.11910917 0.08916640 2.42634226 + -0.2320 -154.10930842 0.09907854 2.69606539 + -0.3312 -154.11371028 0.08623203 2.34649388 + -0.4564 -154.11726096 0.08076578 2.19774964 + -0.4516 -154.15500412 0.07802450 2.12315570 + =========== =================== =================== =================== + +* Number of unique beta determinants 172990 +* Number of unique alpha determinants 172990 + +.. >>>>> [ RES MEM : 4.446259 GB ] [ VIRT MEM : 10.344078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1187.749712 s ] [ CPU TIME: 82130.454725 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1890495 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.018344681710005 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0879423665 0.009226 0.123E-01 -154.0363472456 0.009334 0.108E-01 -153.9926923460 0.024666 0.226E-01 + 2 -154.1197085422 0.000612 0.814E-03 -154.0633013122 0.000642 0.681E-03 -154.0454110121 0.002011 0.204E-02 + 3 -154.1214359578 0.000079 0.118E-03 -154.0646595527 0.000108 0.194E-03 -154.0485606735 0.000333 0.476E-03 + 4 -154.1216307495 0.000015 0.271E-04 -154.0648375155 0.000027 0.299E-04 -154.0490267413 0.000129 0.475E-04 + 5 -154.1216674453 0.000003 0.329E-05 -154.0648756488 0.000005 0.440E-05 -154.0491003036 0.000084 0.736E-05 + 6 -154.1216734991 0.000001 0.470E-06 -154.0648833806 0.000001 0.753E-06 -154.0491130177 0.000083 0.218E-05 + 7 -154.1216744161 0.000000 0.745E-07 -154.0648850543 0.000000 0.183E-06 -154.0491141755 0.000061 0.428E-05 + 8 -154.1216745802 0.000000 0.141E-07 -154.0648854506 0.000000 0.482E-07 -154.0491135390 0.000023 0.234E-05 + 9 -154.1216746124 0.000000 0.256E-08 -154.0648855510 0.000000 0.100E-07 -154.0491136131 0.000003 0.454E-06 + 10 -154.1216746188 0.000000 0.542E-09 -154.0648855750 0.000000 0.168E-08 -154.0491139402 0.000000 0.731E-07 + 11 -154.1216746201 0.000000 0.103E-09 -154.0648855792 0.000000 0.280E-09 -154.0491140444 0.000000 0.124E-07 + 12 -154.1216746203 0.000000 0.175E-10 -154.0648855798 0.000000 0.515E-10 -154.0491140691 0.000000 0.223E-08 + 13 -154.1216746204 0.000000 0.302E-11 -154.0648855800 0.000000 0.104E-10 -154.0491140743 0.000000 0.466E-09 + 14 -154.1216746204 0.000000 0.496E-12 -154.0648855800 -0.000000 0.208E-11 -154.0491140753 0.000000 0.101E-09 + 1 -154.1216746204 0.000000 0.496E-12 -154.0648855800 0.000000 0.208E-11 -154.0491140753 0.000000 0.101E-09 + 2 -154.1216746204 0.000000 0.124E-12 -154.0648855800 0.000000 0.588E-12 -154.0491140755 0.000000 0.336E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.738476 GB ] [ VIRT MEM : 12.634094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1572.825385 s ] [ CPU TIME: 108182.124474 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.625866 GB ] [ VIRT MEM : 10.520802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1573.093767 s ] [ CPU TIME: 108192.216528 s ] <<<<< .. + +* Energy of state 1 -154.1216746203772 +* S^2 of state 1 0.7317657868210015E-12 +* Energy of state 2 -154.0648855799801 +* S^2 of state 2 0.1871278736052371E-11 +* Energy of state 3 -154.0491140755154 +* S^2 of state 3 0.1475732917790598E-09 +* Saved determinants 1890495 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.091254 0.4511385 1.884649 + # Total weight 1.091254 0.4723038 1.923320 + +.. >>>>> [ RES MEM : 4.305382 GB ] [ VIRT MEM : 10.202095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1610.258312 s ] [ CPU TIME: 108638.950511 s ] <<<<< .. + +* Number of generators 1850672 + +.. >>>>> [ RES MEM : 4.305382 GB ] [ VIRT MEM : 10.202095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1610.262826 s ] [ CPU TIME: 108639.265292 s ] <<<<< .. + +* Number of selectors 1850672 +* Number of comb teeth 100 +* pt2_n_tasks_max 186 +* PT2 Energy denominator -154.1216746203772 +* PT2 Energy denominator -154.0648855799801 +* PT2 Energy denominator -154.0491140755154 + +.. >>>>> [ RES MEM : 5.308151 GB ] [ VIRT MEM : 11.207722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1612.517422 s ] [ CPU TIME: 108747.475477 s ] <<<<< .. + +* Number of generators 1665554 + +.. >>>>> [ RES MEM : 5.308151 GB ] [ VIRT MEM : 11.207722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1612.521452 s ] [ CPU TIME: 108747.761356 s ] <<<<< .. + +* Number of selectors 1665554 +* Number of comb teeth 100 +* pt2_n_tasks_max 167 +* Number of tasks 1802315 +* Number of fragmented tasks 6726 +* Number of threads for PT2 72 +* Memory (Gb) 10.02846885316074 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1911759181 0.138E-02 0.3548345955 0.0144240805 123.0937 + 4 -154.1914234011 0.104E-02 0.3570045679 0.0144472537 137.0388 + 6 -154.1916442256 0.669E-03 0.3593229946 0.0144559252 151.5087 + 7 -154.1914638440 0.594E-03 0.3579229266 0.0144358626 153.9817 + 8 -154.1913629210 0.565E-03 0.3571672938 0.0144238792 159.0157 + 9 -154.1916948684 0.606E-03 0.3587747710 0.0144929061 177.1208 + 12 -154.1918011296 0.439E-03 0.3593219967 0.0145089017 179.0618 + 13 -154.1918937144 0.414E-03 0.3603471481 0.0145082868 184.0098 + 14 -154.1922332215 0.516E-03 0.3620575350 0.0145737020 194.6907 + 18 -154.1922686194 0.410E-03 0.3622279634 0.0145824812 198.2808 + 19 -154.1924068572 0.412E-03 0.3625788964 0.0146251058 224.8648 + 20 -154.1922931491 0.434E-03 0.3617975112 0.0146086471 238.4827 + 27 -154.1921158593 0.323E-03 0.3608153511 0.0145760336 247.4868 + 28 -154.1921534804 0.311E-03 0.3609414194 0.0145857591 258.9518 + 29 -154.1921212989 0.302E-03 0.3607382168 0.0145795218 261.7147 + 30 -154.1921350145 0.292E-03 0.3607072371 0.0145854905 265.0628 + 33 -154.1921324914 0.276E-03 0.3609206412 0.0145765305 281.7267 + 38 -154.1922754190 0.240E-03 0.3619152030 0.0145935919 287.6257 + 39 -154.1922687881 0.234E-03 0.3619086221 0.0145912295 292.8227 + 42 -154.1922816400 0.224E-03 0.3621535511 0.0145887379 302.3357 + 47 -154.1922767611 0.208E-03 0.3620042810 0.0145939231 322.9997 + 54 -154.1921984109 0.183E-03 0.3615303134 0.0145812052 330.6537 + 58 -154.1921011582 0.189E-03 0.3609267956 0.0145652930 345.0488 + 61 -154.1920746992 0.181E-03 0.3607919779 0.0145600226 346.5887 + 62 -154.1920618010 0.178E-03 0.3606940297 0.0145582987 354.3449 + 63 -154.1920584073 0.175E-03 0.3605909032 0.0145601368 359.2817 + 74 -154.1919279773 0.162E-03 0.3595913975 0.0145456817 364.5780 + 86 -154.1919013163 0.155E-03 0.3594110958 0.0145419635 370.0627 + 89 -154.1919207229 0.144E-03 0.3594661178 0.0145469297 381.0831 + 98 -154.1918974038 0.136E-03 0.3593815114 0.0145412253 387.3102 + 99 -154.1919326816 0.139E-03 0.3595925230 0.0145472028 393.4549 + 104 -154.1919210929 0.130E-03 0.3595569224 0.0145444959 396.1331 + 114 -154.1919987631 0.124E-03 0.3599533580 0.0145599627 398.2179 + 118 -154.1920062279 0.121E-03 0.3600028981 0.0145610842 418.3166 + 123 -154.1920340251 0.115E-03 0.3602254725 0.0145643425 420.3413 + 126 -154.1920058389 0.115E-03 0.3600268566 0.0145602288 435.5569 + 141 -154.1919668232 0.103E-03 0.3597991303 0.0145524594 437.0193 + 146 -154.1919854038 0.996E-04 0.3599337727 0.0145552468 438.5555 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.154560 GB ] [ VIRT MEM : 12.798214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2059.211365 s ] [ CPU TIME: 140230.641253 s ] <<<<< .. + +* Number of generators 1662183 + +.. >>>>> [ RES MEM : 6.154560 GB ] [ VIRT MEM : 12.798214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2059.215298 s ] [ CPU TIME: 140230.924216 s ] <<<<< .. + +* Number of selectors 1662183 +* Number of comb teeth 100 +* pt2_n_tasks_max 167 +* Number of tasks 1816927 +* Number of fragmented tasks 7924 +* Number of threads for PT2 72 +* Memory (Gb) 10.02822686139494 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1326594469 0.820E-03 0.3476271740 0.0139711480 115.9482 + 4 -154.1327100395 0.692E-03 0.3484063903 0.0139835155 131.6488 + 5 -154.1328406344 0.565E-03 0.3490189202 0.0140103517 139.2282 + 6 -154.1328420929 0.489E-03 0.3486713133 0.0140275370 150.9813 + 7 -154.1330813648 0.480E-03 0.3499885147 0.0140747850 159.8032 + 8 -154.1329945151 0.401E-03 0.3497610799 0.0140468199 168.5917 + 9 -154.1330860328 0.356E-03 0.3502599644 0.0140546098 178.1772 + 10 -154.1331355091 0.338E-03 0.3508075002 0.0140501239 191.0372 + 12 -154.1334029693 0.355E-03 0.3520191447 0.0141145577 200.9283 + 18 -154.1335693993 0.281E-03 0.3520462765 0.0141733962 210.9072 + 19 -154.1335953919 0.267E-03 0.3522564003 0.0141772011 217.3722 + 20 -154.1336227997 0.255E-03 0.3524193470 0.0141818757 232.9242 + 24 -154.1336528122 0.248E-03 0.3524782259 0.0141921827 234.7812 + 25 -154.1336536251 0.237E-03 0.3523101930 0.0141978610 236.1893 + 26 -154.1337084430 0.235E-03 0.3525894229 0.0142087693 238.4903 + 27 -154.1337971825 0.256E-03 0.3530352291 0.0142264509 255.7694 + 29 -154.1338826863 0.258E-03 0.3534423180 0.0142455339 275.9772 + 30 -154.1338858635 0.249E-03 0.3535234113 0.0142448382 279.0525 + 34 -154.1340297376 0.227E-03 0.3543320530 0.0142702917 282.5562 + 35 -154.1340999707 0.227E-03 0.3547126105 0.0142837259 289.1442 + 39 -154.1340579205 0.209E-03 0.3546191928 0.0142727844 292.8352 + 41 -154.1340873397 0.201E-03 0.3547230363 0.0142800671 306.4197 + 42 -154.1341071094 0.201E-03 0.3548135407 0.0142851283 318.9217 + 43 -154.1340606109 0.201E-03 0.3544906210 0.0142782353 326.4114 + 47 -154.1340815961 0.202E-03 0.3545162828 0.0142860577 340.8582 + 53 -154.1341585438 0.196E-03 0.3549617942 0.0142974383 342.9202 + 58 -154.1342018476 0.189E-03 0.3551871695 0.0143061857 344.2032 + 62 -154.1342391242 0.175E-03 0.3554238280 0.0143124846 362.8792 + 68 -154.1342317688 0.171E-03 0.3554379287 0.0143099976 371.4151 + 70 -154.1342054248 0.168E-03 0.3552815078 0.0143054068 386.3322 + 74 -154.1341341811 0.162E-03 0.3549430493 0.0142904536 393.2722 + 87 -154.1341637115 0.165E-03 0.3553705975 0.0142885352 406.7889 + 100 -154.1341049031 0.153E-03 0.3549448373 0.0142807408 411.5498 + 109 -154.1341539425 0.146E-03 0.3551782873 0.0142913614 417.7412 + 112 -154.1341613378 0.142E-03 0.3551890813 0.0142936366 426.0722 + 118 -154.1341779044 0.134E-03 0.3551541195 0.0143008566 435.7458 + 119 -154.1341616719 0.134E-03 0.3550905957 0.0142969971 441.6362 + 123 -154.1341828239 0.134E-03 0.3552336730 0.0143003500 447.7902 + 125 -154.1341598632 0.133E-03 0.3551573983 0.0142941244 449.7716 + 128 -154.1341676019 0.130E-03 0.3551961055 0.0142958999 463.2532 + 148 -154.1342197372 0.121E-03 0.3554047184 0.0143085447 479.3210 + 151 -154.1342237656 0.119E-03 0.3554216943 0.0143095351 480.4611 + 154 -154.1341896686 0.119E-03 0.3552225814 0.0143035712 484.7249 + 157 -154.1341829745 0.117E-03 0.3552467544 0.0143005196 496.3169 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.081867 GB ] [ VIRT MEM : 12.391647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2564.054633 s ] [ CPU TIME: 175833.390458 s ] <<<<< .. + +* Number of generators 1800080 + +.. >>>>> [ RES MEM : 6.081867 GB ] [ VIRT MEM : 12.391647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2564.058981 s ] [ CPU TIME: 175833.698945 s ] <<<<< .. + +* Number of selectors 1800080 +* Number of comb teeth 100 +* pt2_n_tasks_max 181 +* Number of tasks 1938152 +* Number of fragmented tasks 6396 +* Number of threads for PT2 72 +* Memory (Gb) 10.03868653476238 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1164175673 0.250E-02 0.3476300601 0.0138003067 163.1125 + 5 -154.1166975053 0.124E-02 0.3481330617 0.0138904373 185.9863 + 6 -154.1162952571 0.108E-02 0.3457893526 0.0138170902 197.5705 + 7 -154.1160667605 0.969E-03 0.3447774437 0.0137647405 224.5776 + 9 -154.1160947631 0.763E-03 0.3453550973 0.0137535168 245.6108 + 14 -154.1161116070 0.538E-03 0.3453164563 0.0137608941 255.1369 + 15 -154.1162700617 0.526E-03 0.3460394659 0.0137956717 272.5226 + 18 -154.1164926577 0.486E-03 0.3474312225 0.0138335006 288.3277 + 19 -154.1163011429 0.499E-03 0.3463466006 0.0137989670 305.2325 + 26 -154.1161538933 0.367E-03 0.3457378304 0.0137651120 308.6704 + 27 -154.1161947785 0.356E-03 0.3458750080 0.0137753466 309.9495 + 28 -154.1162073586 0.343E-03 0.3458913889 0.0137797924 331.3815 + 29 -154.1163511794 0.382E-03 0.3466237316 0.0138079559 337.7264 + 30 -154.1163087014 0.371E-03 0.3462862797 0.0138033172 353.0644 + 33 -154.1162117209 0.338E-03 0.3456429384 0.0137907642 354.5665 + 34 -154.1160999780 0.332E-03 0.3450653960 0.0137693440 373.3191 + 40 -154.1162016456 0.318E-03 0.3453353596 0.0137988273 375.8484 + 42 -154.1163194950 0.370E-03 0.3459217190 0.0138223662 392.1161 + 45 -154.1163639400 0.346E-03 0.3461861932 0.0138301632 396.8094 + 47 -154.1162015733 0.327E-03 0.3452902065 0.0138005548 457.2826 + 77 -154.1158570908 0.252E-03 0.3432624860 0.0137398273 460.2295 + 84 -154.1158665428 0.232E-03 0.3433567283 0.0137393613 474.1725 + 89 -154.1158525962 0.221E-03 0.3433490559 0.0137343506 493.3455 + 96 -154.1158423598 0.204E-03 0.3432424951 0.0137336696 500.2566 + 105 -154.1158361439 0.191E-03 0.3431697473 0.0137338729 505.1573 + 109 -154.1158882009 0.188E-03 0.3434359662 0.0137441918 509.2794 + 114 -154.1158810227 0.182E-03 0.3433553497 0.0137440293 511.1824 + 115 -154.1158929698 0.180E-03 0.3433948192 0.0137472802 554.5515 + 134 -154.1158682901 0.154E-03 0.3432352950 0.0137435583 555.5564 + 139 -154.1158482705 0.150E-03 0.3431362217 0.0137397999 557.9453 + 141 -154.1158170786 0.150E-03 0.3430295353 0.0137318994 561.2894 + 143 -154.1158356442 0.148E-03 0.3431079747 0.0137363894 568.6474 + 149 -154.1158419036 0.149E-03 0.3430821938 0.0137400316 584.2331 + 155 -154.1158521462 0.142E-03 0.3431693915 0.0137409660 587.1795 + 156 -154.1158446760 0.142E-03 0.3431322118 0.0137394234 591.5894 + 160 -154.1158438544 0.140E-03 0.3431255698 0.0137393087 613.8244 + 172 -154.1158579802 0.133E-03 0.3432494281 0.0137405556 623.4525 + 173 -154.1158746234 0.133E-03 0.3433327726 0.0137439238 630.4204 + 177 -154.1158686586 0.129E-03 0.3433008782 0.0137427191 644.3715 + 198 -154.1159491729 0.120E-03 0.3437887515 0.0137568265 652.4274 + 201 -154.1159592240 0.119E-03 0.3438667194 0.0137580237 662.2219 + 220 -154.1159295629 0.113E-03 0.3436927153 0.0137529451 672.1034 + 226 -154.1159251401 0.110E-03 0.3436644081 0.0137523144 673.8012 + 232 -154.1159116276 0.108E-03 0.3435829070 0.0137497484 681.2707 +========== ================= =========== =============== =============== ================= + n_d = 3274433 + Using pt2-matching weight in selection + # PT2 weight 1.091254 0.4511385 1.884649 + # Total weight 1.091254 0.4723038 1.923320 + +.. >>>>> [ RES MEM : 5.571739 GB ] [ VIRT MEM : 11.572655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3256.976412 s ] [ CPU TIME: 224662.696017 s ] <<<<< .. + +* Number of generators 1850672 + +.. >>>>> [ RES MEM : 5.571739 GB ] [ VIRT MEM : 11.572655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3256.980876 s ] [ CPU TIME: 224663.017213 s ] <<<<< .. + +* Number of selectors 1850672 +* Number of comb teeth 100 +* pt2_n_tasks_max 186 + Using pt2-matching weight in selection + # PT2 weight 1.095088 0.8171309 1.117531 + # Total weight 1.095088 0.8554669 1.140461 +* Correlation ratio 0.8828539956043904 + +Summary at N_det = 1890495 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12167462 -154.06488558 -154.04911408 +# Excit. (au) 0.00000000 0.05678904 0.07256054 +# Excit. (eV) 0.00000000 1.54530910 1.97447377 +# PT2 -0.07031078 0.00009963 -0.06929624 0.00011510 -0.06673540 0.00010319 +# rPT2 -0.06930207 0.00009820 -0.06831913 0.00011347 -0.06583118 0.00010179 +# +# E+PT2 -154.19198540 0.00009963 -154.13418182 0.00011510 -154.11584948 0.00010319 +# E+rPT2 -154.19097670 0.00009820 -154.13320471 0.00011347 -154.11494525 0.00010179 +# Excit. (au) 0.00000000 0.00014090 0.05780359 0.00015223 0.07613592 0.00014344 +# Excit. (eV) 0.00000000 0.00383406 1.57291630 0.00414236 2.07176484 0.00390312 +# ============ ============================= ============================= ============================= + + N_det = 1890495 + N_states = 3 + N_sop = 110597 + + * State 1 + < S^2 > = 7.317657868210015E-013 + E = -154.121674620377 + Variance = 0.359933772699281 + PT norm = 0.120645127538556 + PT2 = -7.031078344042396E-002 + rPT2 = -6.930207464036496E-002 + E+PT2 = -154.191985403818 +/- 9.963055059875576E-005 + E+rPT2 = -154.190976695018 +/- 9.820120778352682E-005 + + * State 2 + < S^2 > = 1.871278736052371E-012 + E = -154.064885579980 + Variance = 0.355181471323570 + PT norm = 0.119591309295981 + PT2 = -6.929623806055281E-002 + rPT2 = -6.831913227914345E-002 + E+PT2 = -154.134181818041 +/- 1.150973742768230E-004 + E+rPT2 = -154.133204712259 +/- 1.134744534231303E-004 + + * State 3 + < S^2 > = 1.475732917790598E-010 + E = -154.049114075515 + Variance = 0.343297751736444 + PT norm = 0.117198698984023 + PT2 = -6.673540385937944E-002 + rPT2 = -6.583117741503719E-002 + E+PT2 = -154.115849479375 +/- 1.031886204549473E-004 + E+rPT2 = -154.114945252930 +/- 1.017904738344943E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.678904039709209E-002 1.54530910312454 + Delta E = 7.256054486185803E-002 1.97447376674544 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.780358577696325E-002 1.57291629986682 + Delta E = 7.613592444290256E-002 2.07176483866848 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.777198275831097E-002 1.57205633759121 + Delta E = 7.603144208718504E-002 2.06892172784503 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.169557499627 + Vee = 149.410406746417 + Vecp = 0.000000000000000E+000 + T = 154.187656525789 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.956222888071 + Vee = 149.288029129663 + Vecp = 0.000000000000000E+000 + T = 154.153488571383 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.745815289838 + Vee = 149.185524446943 + Vecp = 0.000000000000000E+000 + T = 154.061357160335 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0766 -154.20066813 + -0.0806 -154.20428280 + -0.1113 -154.20330329 + -0.1153 -154.20736099 + -0.1670 -154.20787194 + -0.2716 -154.20072898 + -0.3653 -154.19886979 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0743 -154.14124478 0.05942336 1.61699249 + -0.0783 -154.14137818 0.06290462 1.71172256 + -0.0936 -154.19849789 0.00480540 0.13076165 + -0.1465 -154.13156659 0.07579440 2.06247147 + -0.2010 -154.14332716 0.06454477 1.75635337 + -0.2541 -154.14317239 0.05755659 1.56619516 + -0.3545 -154.14038917 0.05848062 1.59133926 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0744 -154.12184667 0.07882146 2.14484213 + -0.0877 -154.12108203 0.08320077 2.26400914 + -0.1220 -154.09616272 0.10714057 2.91544452 + -0.1547 -154.11751498 0.08984601 2.44483551 + -0.2320 -154.11013254 0.09773939 2.65962542 + -0.3312 -154.11357403 0.08715495 2.37160793 + -0.4564 -154.11659608 0.08227370 2.23878242 + =========== =================== =================== =================== + +* Number of unique beta determinants 384597 +* Number of unique alpha determinants 384597 + +.. >>>>> [ RES MEM : 6.083275 GB ] [ VIRT MEM : 12.462914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3376.463265 s ] [ CPU TIME: 232888.836391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5032436 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.810317270457745 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1073398828 0.005622 0.793E-02 -154.0201630466 0.005511 0.482E-01 -154.0057203950 0.020488 0.190E-01 + 2 -154.1295939323 0.000372 0.817E-03 -154.0641371773 0.000937 0.291E-02 -154.0520547460 0.001479 0.132E-02 + 3 -154.1308092837 0.000073 0.147E-03 -154.0702696549 0.000093 0.636E-03 -154.0548287291 0.000216 0.340E-03 + 4 -154.1310181880 0.000019 0.286E-04 -154.0718018641 0.000015 0.248E-03 -154.0551952570 0.000049 0.563E-04 + 5 -154.1310665927 0.000005 0.428E-05 -154.0721120498 0.000003 0.340E-04 -154.0552644873 0.000010 0.721E-05 + 6 -154.1310766442 0.000001 0.831E-06 -154.0721777955 0.000001 0.645E-05 -154.0552773901 0.000003 0.117E-05 + 7 -154.1310787019 0.000000 0.166E-06 -154.0721934279 0.000000 0.130E-05 -154.0552799727 0.000001 0.238E-06 + 8 -154.1310791240 0.000000 0.360E-07 -154.0721963764 0.000000 0.227E-06 -154.0552804851 0.000000 0.683E-07 + 9 -154.1310792181 0.000000 0.773E-08 -154.0721968986 0.000000 0.374E-07 -154.0552806030 0.000000 0.157E-07 + 10 -154.1310792380 0.000000 0.157E-08 -154.0721969981 0.000000 0.838E-08 -154.0552806322 0.000000 0.139E-07 + 11 -154.1310792418 0.000000 0.299E-09 -154.0721970173 0.000000 0.175E-08 -154.0552806403 0.000000 0.255E-08 + 12 -154.1310792426 0.000000 0.554E-10 -154.0721970214 0.000000 0.390E-09 -154.0552806436 0.000000 0.324E-09 + 13 -154.1310792427 0.000000 0.123E-10 -154.0721970223 0.000000 0.820E-10 -154.0552806443 0.000000 0.538E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.512646 GB ] [ VIRT MEM : 18.107418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4901.494150 s ] [ CPU TIME: 336359.142116 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.963615 GB ] [ VIRT MEM : 12.332012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4902.068613 s ] [ CPU TIME: 336366.197511 s ] <<<<< .. + +* Energy of state 1 -154.1310792426908 +* S^2 of state 1 0.1040900037041326E-09 +* Energy of state 2 -154.0721970223129 +* S^2 of state 2 0.8660763328594186E-10 +* Energy of state 3 -154.0552806443265 +* S^2 of state 3 0.2540364158310067E-09 +* Saved determinants 5032436 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.095088 0.8171309 1.117531 + # Total weight 1.095088 0.8533579 1.121720 + +.. >>>>> [ RES MEM : 5.983829 GB ] [ VIRT MEM : 12.356007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5001.747228 s ] [ CPU TIME: 337460.605176 s ] <<<<< .. + +* Number of generators 4921289 + +.. >>>>> [ RES MEM : 5.983829 GB ] [ VIRT MEM : 12.356007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5001.758641 s ] [ CPU TIME: 337461.425435 s ] <<<<< .. + +* Number of selectors 4921289 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1310792426908 +* PT2 Energy denominator -154.0721970223129 +* PT2 Energy denominator -154.0552806443265 + +.. >>>>> [ RES MEM : 8.677040 GB ] [ VIRT MEM : 15.061054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.008792 s ] [ CPU TIME: 337639.458906 s ] <<<<< .. + +* Number of generators 4455722 + +.. >>>>> [ RES MEM : 8.677040 GB ] [ VIRT MEM : 15.061054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.018600 s ] [ CPU TIME: 337639.468636 s ] <<<<< .. + +* Number of selectors 4455722 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4733787 +* Number of fragmented tasks 7195 +* Number of threads for PT2 72 +* Memory (Gb) 11.45383537910879 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1931331945 0.444E-03 0.3300152228 0.0122926796 308.1847 + 4 -154.1925598246 0.721E-03 0.3255731794 0.0122211832 354.6751 + 5 -154.1933233462 0.963E-03 0.3306399421 0.0123418836 432.8620 + 6 -154.1934694240 0.782E-03 0.3312180424 0.0123818008 486.8525 + 8 -154.1932753144 0.602E-03 0.3311224732 0.0123138567 520.4335 + 9 -154.1934091892 0.549E-03 0.3317300900 0.0123435100 525.2239 + 10 -154.1935716712 0.514E-03 0.3324679082 0.0123797662 558.5639 + 11 -154.1937319713 0.463E-03 0.3334877696 0.0124013308 576.5940 + 12 -154.1933738462 0.531E-03 0.3315194367 0.0123341949 641.2399 + 14 -154.1934401971 0.482E-03 0.3317579723 0.0123508811 662.5819 + 18 -154.1938208091 0.458E-03 0.3333363820 0.0124417523 677.4293 + 19 -154.1935296727 0.524E-03 0.3316011220 0.0123930478 708.1460 + 20 -154.1934149381 0.486E-03 0.3308610030 0.0123751096 731.5999 + 22 -154.1934983378 0.451E-03 0.3312324163 0.0123922132 768.4669 + 24 -154.1934064832 0.413E-03 0.3309018696 0.0123690155 777.9819 + 27 -154.1934421561 0.369E-03 0.3307529044 0.0123853856 802.8474 + 28 -154.1934838128 0.358E-03 0.3311357132 0.0123882748 836.3225 + 29 -154.1934884224 0.345E-03 0.3311510616 0.0123892018 899.7476 + 34 -154.1933307166 0.303E-03 0.3302181217 0.0123629272 968.4708 + 39 -154.1932143454 0.287E-03 0.3295995686 0.0123388512 979.4889 + 41 -154.1931880075 0.282E-03 0.3294004687 0.0123359148 982.6959 + 42 -154.1931494109 0.278E-03 0.3291135702 0.0123311729 1005.0300 + 43 -154.1931710849 0.272E-03 0.3293759607 0.0123305102 1036.3190 + 50 -154.1931136183 0.266E-03 0.3291219839 0.0123183753 1053.1109 + 51 -154.1930687957 0.265E-03 0.3288547092 0.0123102387 1060.4328 + 52 -154.1930681023 0.261E-03 0.3288992192 0.0123085621 1111.3369 + 60 -154.1931109804 0.242E-03 0.3290683859 0.0123186898 1146.4699 + 61 -154.1930632505 0.243E-03 0.3287675444 0.0123104978 1163.9369 + 81 -154.1930398674 0.196E-03 0.3285462696 0.0123083204 1165.5170 + 84 -154.1929917773 0.195E-03 0.3282834300 0.0122990612 1180.7964 + 87 -154.1930038398 0.186E-03 0.3283017602 0.0123023141 1185.7530 + 89 -154.1930190977 0.185E-03 0.3283957443 0.0123045119 1196.3349 + 91 -154.1930100339 0.182E-03 0.3283395432 0.0123029431 1198.4732 + 93 -154.1929651851 0.182E-03 0.3280905189 0.0122944252 1220.8569 + 97 -154.1929620937 0.177E-03 0.3280520807 0.0122944556 1223.2158 + 98 -154.1929756883 0.176E-03 0.3281264101 0.0122973432 1227.5911 + 103 -154.1929320299 0.175E-03 0.3278150642 0.0122913485 1239.5533 + 105 -154.1929335003 0.174E-03 0.3277962232 0.0122925115 1248.3185 + 107 -154.1929385968 0.171E-03 0.3277546473 0.0122953467 1267.7625 + 114 -154.1929245203 0.163E-03 0.3276347637 0.0122942853 1274.2457 + 117 -154.1929013905 0.160E-03 0.3274892024 0.0122905624 1285.0350 + 118 -154.1928919122 0.158E-03 0.3273985495 0.0122900313 1294.3802 + 120 -154.1929315609 0.156E-03 0.3276341858 0.0122969771 1298.7197 + 123 -154.1929162614 0.153E-03 0.3275764287 0.0122935418 1311.5748 + 124 -154.1928951111 0.154E-03 0.3274465837 0.0122900227 1323.7572 + 125 -154.1928708232 0.154E-03 0.3273139744 0.0122854406 1325.3036 + 126 -154.1928621889 0.153E-03 0.3272689151 0.0122836735 1332.6282 + 128 -154.1928849652 0.152E-03 0.3274512932 0.0122859812 1347.2148 + 134 -154.1928864358 0.147E-03 0.3273408806 0.0122893656 1349.7344 + 138 -154.1928952809 0.141E-03 0.3273387437 0.0122928482 1362.9139 + 139 -154.1928748607 0.141E-03 0.3272211272 0.0122891898 1381.6508 + 147 -154.1928626356 0.132E-03 0.3272144191 0.0122850052 1390.0418 + 149 -154.1928471622 0.131E-03 0.3270752600 0.0122844602 1408.4392 + 154 -154.1928439503 0.128E-03 0.3270795691 0.0122830353 1420.6833 + 155 -154.1928568124 0.128E-03 0.3271388435 0.0122856995 1423.8282 + 156 -154.1928594066 0.125E-03 0.3271936102 0.0122847063 1425.8477 + 157 -154.1928637189 0.124E-03 0.3272237664 0.0122852190 1433.0531 + 162 -154.1928600556 0.116E-03 0.3271748132 0.0122851978 1434.5430 + 163 -154.1928635149 0.116E-03 0.3271947378 0.0122859596 1453.6794 + 167 -154.1928803166 0.113E-03 0.3272980763 0.0122887529 1458.9968 + 168 -154.1928776449 0.113E-03 0.3272697306 0.0122886153 1460.5234 + 169 -154.1928666839 0.113E-03 0.3271968245 0.0122868810 1473.6990 + 174 -154.1928975009 0.111E-03 0.3273425137 0.0122934860 1502.4705 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.168392 GB ] [ VIRT MEM : 16.217880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6530.470306 s ] [ CPU TIME: 444508.953754 s ] <<<<< .. + +* Number of generators 4437385 + +.. >>>>> [ RES MEM : 9.168392 GB ] [ VIRT MEM : 16.217880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6530.479689 s ] [ CPU TIME: 444508.963063 s ] <<<<< .. + +* Number of selectors 4437385 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4744452 +* Number of fragmented tasks 8279 +* Number of threads for PT2 72 +* Memory (Gb) 11.45251903291792 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1330548235 0.119E-02 0.3212376733 0.0121612009 349.0827 + 4 -154.1337185266 0.113E-02 0.3241510320 0.0123045193 412.3930 + 5 -154.1342298761 0.103E-02 0.3279992877 0.0123598498 418.4951 + 6 -154.1343322352 0.848E-03 0.3279920553 0.0123963929 459.2181 + 7 -154.1342576573 0.711E-03 0.3275100937 0.0123898699 493.8562 + 8 -154.1342795289 0.612E-03 0.3270623659 0.0124169312 549.4738 + 9 -154.1344485592 0.558E-03 0.3274163345 0.0124704628 563.7447 + 12 -154.1349093303 0.556E-03 0.3295804633 0.0125678226 603.9761 + 13 -154.1347522623 0.504E-03 0.3288919059 0.0125328251 659.1071 + 15 -154.1348583463 0.471E-03 0.3296603006 0.0125470393 670.2789 + 19 -154.1350356220 0.435E-03 0.3306560735 0.0125792225 735.5572 + 20 -154.1351130221 0.419E-03 0.3310792207 0.0125948333 778.4452 + 22 -154.1350633130 0.395E-03 0.3307381545 0.0125863211 784.7507 + 23 -154.1348215742 0.435E-03 0.3295553393 0.0125358816 804.5963 + 24 -154.1348399806 0.417E-03 0.3296996972 0.0125397460 836.8371 + 29 -154.1347928643 0.366E-03 0.3289146866 0.0125499259 995.2732 + 41 -154.1348956377 0.307E-03 0.3295999308 0.0125622556 1064.9791 + 43 -154.1349161794 0.294E-03 0.3298104657 0.0125626533 1080.4790 + 49 -154.1350313810 0.276E-03 0.3306327810 0.0125774242 1086.3353 + 50 -154.1350063636 0.271E-03 0.3304542664 0.0125743194 1121.1737 + 55 -154.1349634296 0.262E-03 0.3303138932 0.0125633685 1131.8011 + 56 -154.1348878703 0.269E-03 0.3299319603 0.0125478885 1158.4684 + 62 -154.1349455629 0.256E-03 0.3301854667 0.0125624329 1188.0040 + 68 -154.1349479247 0.239E-03 0.3302086222 0.0125624694 1277.0531 + 92 -154.1349449454 0.198E-03 0.3303229956 0.0125570697 1278.8356 + 95 -154.1349345160 0.195E-03 0.3302191435 0.0125568641 1292.6242 + 97 -154.1348933548 0.193E-03 0.3300213192 0.0125483448 1296.6151 + 101 -154.1349445916 0.187E-03 0.3302895914 0.0125584016 1301.2512 + 103 -154.1349189298 0.186E-03 0.3301986427 0.0125517363 1304.3990 + 104 -154.1348880264 0.187E-03 0.3300578274 0.0125451864 1313.5535 + 105 -154.1348293761 0.185E-03 0.3297060524 0.0125348365 1319.0720 + 106 -154.1347919696 0.187E-03 0.3294956328 0.0125279134 1320.8364 + 107 -154.1347741255 0.187E-03 0.3293833743 0.0125249999 1331.6217 + 111 -154.1347690356 0.183E-03 0.3293624332 0.0125238811 1347.9534 + 114 -154.1347824143 0.179E-03 0.3294588330 0.0125257450 1359.5597 + 118 -154.1347838462 0.174E-03 0.3293954420 0.0125279602 1380.1557 + 124 -154.1347851933 0.176E-03 0.3294231062 0.0125273944 1406.4780 + 131 -154.1347351231 0.177E-03 0.3291642837 0.0125170679 1410.7985 + 134 -154.1347403552 0.173E-03 0.3291535666 0.0125192007 1413.5653 + 135 -154.1347638121 0.177E-03 0.3291825409 0.0125271949 1416.4437 + 136 -154.1347637600 0.175E-03 0.3292049702 0.0125264750 1436.4289 + 138 -154.1347795674 0.174E-03 0.3293155484 0.0125289438 1451.0701 + 146 -154.1347817512 0.170E-03 0.3293267321 0.0125295045 1483.2311 + 154 -154.1347609345 0.163E-03 0.3292111372 0.0125261693 1504.9691 + 155 -154.1347571673 0.162E-03 0.3291826651 0.0125256080 1507.6167 + 160 -154.1346992111 0.158E-03 0.3288826928 0.0125140593 1509.3337 + 163 -154.1346881153 0.156E-03 0.3288570782 0.0125108628 1536.1210 + 168 -154.1347295003 0.154E-03 0.3291071063 0.0125180487 1562.9381 + 171 -154.1347341027 0.148E-03 0.3291484141 0.0125184145 1573.6362 + 176 -154.1347108681 0.144E-03 0.3290378872 0.0125135274 1585.1777 + 184 -154.1347632045 0.140E-03 0.3293270486 0.0125233971 1592.2043 + 186 -154.1347608479 0.138E-03 0.3292990140 0.0125234591 1609.5676 + 194 -154.1347624739 0.136E-03 0.3293535377 0.0125224185 1632.7150 + 195 -154.1347645368 0.136E-03 0.3293529460 0.0125231242 1635.0595 + 201 -154.1347576996 0.133E-03 0.3293018461 0.0125224946 1640.0468 + 203 -154.1347695570 0.132E-03 0.3293366347 0.0125255191 1645.3599 + 207 -154.1347338372 0.131E-03 0.3291480287 0.0125185942 1652.3425 + 210 -154.1347376374 0.128E-03 0.3291683375 0.0125193132 1655.7542 + 214 -154.1347269362 0.126E-03 0.3291223815 0.0125168889 1656.7821 + 217 -154.1347359638 0.125E-03 0.3291352402 0.0125197027 1662.3181 + 218 -154.1347430529 0.124E-03 0.3291840909 0.0125207271 1680.8933 + 224 -154.1347369864 0.121E-03 0.3291939414 0.0125183702 1688.2878 + 228 -154.1347705243 0.121E-03 0.3293463536 0.0125256082 1699.3407 + 231 -154.1347674133 0.120E-03 0.3293370818 0.0125247235 1701.2139 + 234 -154.1347629895 0.118E-03 0.3293409793 0.0125230175 1722.9605 + 242 -154.1347719584 0.117E-03 0.3293461758 0.0125260099 1748.3746 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.258286 GB ] [ VIRT MEM : 16.068565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8299.297475 s ] [ CPU TIME: 568669.185893 s ] <<<<< .. + +* Number of generators 4712213 + +.. >>>>> [ RES MEM : 9.258286 GB ] [ VIRT MEM : 16.068565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8299.307436 s ] [ CPU TIME: 568669.195777 s ] <<<<< .. + +* Number of selectors 4712213 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4964711 +* Number of fragmented tasks 6606 +* Number of threads for PT2 72 +* Memory (Gb) 11.47224793028087 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1147749342 0.728E-03 0.3127934788 0.0119538399 392.3126 + 4 -154.1154344792 0.844E-03 0.3148973159 0.0121300777 471.3904 + 5 -154.1163216531 0.114E-02 0.3210645689 0.0122542523 502.6877 + 6 -154.1167644951 0.103E-02 0.3232831841 0.0123423219 573.0653 + 8 -154.1168835985 0.861E-03 0.3249843531 0.0123292711 601.6768 + 9 -154.1168623957 0.753E-03 0.3249966671 0.0123211937 663.6953 + 11 -154.1167549053 0.712E-03 0.3242294317 0.0123044021 667.4964 + 12 -154.1167843635 0.648E-03 0.3244830692 0.0123063237 716.8360 + 14 -154.1164413338 0.605E-03 0.3223445389 0.0122503161 746.6228 + 17 -154.1167687952 0.566E-03 0.3239314141 0.0123124365 776.7980 + 19 -154.1167220234 0.508E-03 0.3235581137 0.0123074812 797.6591 + 20 -154.1167340071 0.478E-03 0.3237566893 0.0123051537 839.5746 + 21 -154.1167430511 0.455E-03 0.3240405123 0.0123001241 869.8857 + 23 -154.1166762012 0.412E-03 0.3235781274 0.0122920189 871.9634 + 27 -154.1164389134 0.413E-03 0.3221181976 0.0122534815 967.9149 + 30 -154.1164550125 0.374E-03 0.3220290597 0.0122647812 999.1842 + 32 -154.1163881802 0.342E-03 0.3215589718 0.0122558877 1016.6377 + 34 -154.1162169058 0.364E-03 0.3206065736 0.0122253700 1111.0356 + 42 -154.1160078758 0.319E-03 0.3194352929 0.0121847013 1113.7740 + 43 -154.1161169783 0.331E-03 0.3199814168 0.0122071350 1124.2579 + 44 -154.1161040074 0.324E-03 0.3199199064 0.0122043563 1133.8207 + 45 -154.1160542090 0.320E-03 0.3196305621 0.0121950544 1167.7457 + 47 -154.1160401828 0.317E-03 0.3194498026 0.0121965397 1208.7116 + 48 -154.1160083024 0.312E-03 0.3192788208 0.0121906951 1213.0620 + 58 -154.1160995444 0.267E-03 0.3199970452 0.0121995062 1236.2659 + 71 -154.1162623409 0.253E-03 0.3209377755 0.0122278292 1248.2022 + 74 -154.1163422329 0.241E-03 0.3215279607 0.0122380931 1268.2787 + 76 -154.1163282076 0.235E-03 0.3214494436 0.0122354443 1279.8510 + 78 -154.1163549489 0.234E-03 0.3215346377 0.0122421838 1307.7947 + 82 -154.1164098062 0.226E-03 0.3218375740 0.0122521494 1330.3806 + 87 -154.1164384089 0.217E-03 0.3219707585 0.0122583460 1358.8159 + 96 -154.1163846248 0.201E-03 0.3217186318 0.0122472853 1367.8320 + 98 -154.1163978645 0.202E-03 0.3217524359 0.0122508947 1374.2049 + 100 -154.1164022300 0.198E-03 0.3217390882 0.0122527992 1377.7624 + 103 -154.1164330973 0.192E-03 0.3219225555 0.0122579861 1393.6696 + 105 -154.1163864444 0.192E-03 0.3216192849 0.0122505174 1426.9837 + 112 -154.1163290852 0.189E-03 0.3212991103 0.0122398040 1428.1756 + 117 -154.1162774276 0.186E-03 0.3210123083 0.0122301327 1444.3130 + 120 -154.1162567752 0.183E-03 0.3209173972 0.0122256186 1452.0297 + 123 -154.1162837648 0.180E-03 0.3210637386 0.0122309453 1454.5526 + 124 -154.1162677683 0.179E-03 0.3209709356 0.0122280752 1478.2601 + 128 -154.1162711744 0.173E-03 0.3209349730 0.0122304908 1487.5625 + 129 -154.1162934131 0.173E-03 0.3210475453 0.0122348086 1502.1898 + 131 -154.1162839170 0.172E-03 0.3209692893 0.0122338957 1504.6211 + 135 -154.1162047566 0.169E-03 0.3205283617 0.0122191174 1528.2085 + 142 -154.1161797020 0.160E-03 0.3204500966 0.0122130179 1530.6615 + 143 -154.1161611042 0.160E-03 0.3203502586 0.0122094234 1536.0167 + 146 -154.1161431810 0.158E-03 0.3202765660 0.0122052777 1549.9865 + 148 -154.1161295470 0.156E-03 0.3201947570 0.0122030670 1560.8299 + 149 -154.1161445523 0.154E-03 0.3203083147 0.0122045589 1571.1767 + 152 -154.1161772003 0.152E-03 0.3204784018 0.0122109513 1574.1903 + 153 -154.1161717632 0.152E-03 0.3204390428 0.0122102000 1575.4628 + 154 -154.1161932730 0.152E-03 0.3205604520 0.0122141545 1594.0146 + 156 -154.1162187320 0.151E-03 0.3206754393 0.0122194521 1607.3500 + 161 -154.1162296741 0.147E-03 0.3207268595 0.0122218093 1622.2118 + 168 -154.1162103119 0.142E-03 0.3206422218 0.0122178871 1633.2706 + 169 -154.1162433638 0.145E-03 0.3208038023 0.0122247356 1637.6334 + 170 -154.1162487030 0.144E-03 0.3208012855 0.0122268390 1648.5798 + 172 -154.1162447299 0.141E-03 0.3208120654 0.0122253004 1655.1539 + 176 -154.1162554553 0.139E-03 0.3208395013 0.0122282709 1660.0376 + 177 -154.1162651644 0.138E-03 0.3208765280 0.0122306060 1687.1025 + 186 -154.1162522178 0.135E-03 0.3207812032 0.0122292166 1689.8316 + 190 -154.1162566157 0.136E-03 0.3208472658 0.0122292758 1701.2209 + 192 -154.1162358156 0.135E-03 0.3207301311 0.0122254167 1702.2747 + 194 -154.1162322930 0.134E-03 0.3207122101 0.0122247204 1727.4346 + 197 -154.1162150654 0.133E-03 0.3206255101 0.0122212243 1738.6018 + 201 -154.1161978397 0.129E-03 0.3205271775 0.0122181264 1745.6886 + 207 -154.1162111714 0.127E-03 0.3205891581 0.0122210887 1753.2704 + 209 -154.1161941669 0.126E-03 0.3205017039 0.0122177221 1757.9514 + 213 -154.1161868570 0.125E-03 0.3204654206 0.0122161839 1776.5297 + 221 -154.1161883599 0.120E-03 0.3204313637 0.0122177624 1787.0048 + 222 -154.1161748708 0.120E-03 0.3203617362 0.0122151776 1802.2961 + 228 -154.1161624841 0.118E-03 0.3202780852 0.0122133418 1803.6709 + 231 -154.1161978722 0.121E-03 0.3204616941 0.0122203733 1807.7404 + 242 -154.1161936766 0.117E-03 0.3204075539 0.0122204538 1812.0020 + 245 -154.1162224986 0.117E-03 0.3205477266 0.0122263696 1816.2457 + 248 -154.1162194343 0.115E-03 0.3205386013 0.0122256707 1843.7949 + 258 -154.1161824897 0.112E-03 0.3202738072 0.0122205778 1848.2576 +========== ================= =========== =============== =============== ================= + n_d = 8716434 + Using pt2-matching weight in selection + # PT2 weight 1.095088 0.8171309 1.117531 + # Total weight 1.095088 0.8533579 1.121720 + +.. >>>>> [ RES MEM : 8.969658 GB ] [ VIRT MEM : 14.921577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10172.519485 s ] [ CPU TIME: 699658.285876 s ] <<<<< .. + +* Number of generators 4921289 + +.. >>>>> [ RES MEM : 8.969658 GB ] [ VIRT MEM : 14.921577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10172.530348 s ] [ CPU TIME: 699658.296666 s ] <<<<< .. + +* Number of selectors 4921289 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.188271 1.041001 0.8084128 + # Total weight 1.188271 1.087154 0.8114433 +* Correlation ratio 0.8969565494829184 + +Summary at N_det = 5032436 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.13107924 -154.07219702 -154.05528064 +# Excit. (au) 0.00000000 0.05888222 0.07579860 +# Excit. (eV) 0.00000000 1.60226745 2.06258572 +# PT2 -0.06183217 0.00010587 -0.06258128 0.00011618 -0.06089661 0.00011128 +# rPT2 -0.06108116 0.00010458 -0.06180708 0.00011475 -0.06016148 0.00010993 +# +# E+PT2 -154.19291141 0.00010587 -154.13477830 0.00011618 -154.11617726 0.00011128 +# E+rPT2 -154.19216040 0.00010458 -154.13400410 0.00011475 -154.11544212 0.00010993 +# Excit. (au) 0.00000000 0.00014972 0.05813311 0.00015718 0.07673415 0.00015359 +# Excit. (eV) 0.00000000 0.00407407 1.58188315 0.00427716 2.08804344 0.00417947 +# ============ ============================= ============================= ============================= + + N_det = 5032436 + N_states = 3 + N_sop = 215674 + + * State 1 + < S^2 > = 1.040900037041326E-010 + E = -154.131079242691 + Variance = 0.327434905069298 + PT norm = 0.110883996264784 + PT2 = -6.183216635892280E-002 + rPT2 = -6.108115760670983E-002 + E+PT2 = -154.192911409050 +/- 1.058675603189333E-004 + E+rPT2 = -154.192160400298 +/- 1.045817010476694E-004 + + * State 2 + < S^2 > = 8.660763328594186E-011 + E = -154.072197022313 + Variance = 0.329416827350111 + PT norm = 0.111919604827609 + PT2 = -6.258127528693282E-002 + rPT2 = -6.180707993074815E-002 + E+PT2 = -154.134778297600 +/- 1.161826863242033E-004 + E+rPT2 = -154.134004102244 +/- 1.147453858567895E-004 + + * State 3 + < S^2 > = 2.540364158310067E-010 + E = -154.055280644327 + Variance = 0.320254731199383 + PT norm = 0.110541090618467 + PT2 = -6.089661286150735E-002 + rPT2 = -6.016147972412433E-002 + E+PT2 = -154.116177257188 +/- 1.112779635632687E-004 + E+rPT2 = -154.115442124051 +/- 1.099346356730641E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.888222037791024E-002 1.60226745382422 + Delta E = 7.579859836434366E-002 2.06258572494735 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.813311144990023E-002 1.58188315365660 + Delta E = 7.673415186175911E-002 2.08804344224469 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.815629805385925E-002 1.58251409353369 + Delta E = 7.671827624693606E-002 2.08761144459281 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.190060104996 + Vee = 149.399296739580 + Vecp = 0.000000000000000E+000 + T = 154.209864515680 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.952227202524 + Vee = 149.265247539072 + Vecp = 0.000000000000000E+000 + T = 154.164963034094 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.732685603107 + Vee = 149.159283864273 + Vecp = 0.000000000000000E+000 + T = 154.068301487462 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0693 -154.20095529 + -0.0766 -154.20083340 + -0.0806 -154.20248085 + -0.1113 -154.20293749 + -0.1153 -154.20625092 + -0.1670 -154.20715437 + -0.2716 -154.20117704 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0683 -154.14159126 0.05936403 1.61537830 + -0.0743 -154.14143765 0.05939575 1.61624126 + -0.0783 -154.14145247 0.06102838 1.66066744 + -0.0936 -154.18159533 0.02134217 0.58075013 + -0.1465 -154.13459717 0.07165375 1.94979866 + -0.2010 -154.14400906 0.06314531 1.71827194 + -0.2541 -154.14373701 0.05744003 1.56302330 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0658 -154.12071445 0.08024084 2.18346539 + -0.0744 -154.12139248 0.07944093 2.16169857 + -0.0877 -154.12108444 0.08139641 2.21490989 + -0.1220 -154.10058580 0.10235169 2.78513242 + -0.1547 -154.11706597 0.08918495 2.42684706 + -0.2320 -154.11089773 0.09625663 2.61927746 + -0.3312 -154.11368695 0.08749009 2.38072762 + =========== =================== =================== =================== + +* Number of unique beta determinants 800401 +* Number of unique alpha determinants 800401 + +.. >>>>> [ RES MEM : 11.218018 GB ] [ VIRT MEM : 18.421272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10856.477239 s ] [ CPU TIME: 747197.692678 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 13383963 +* Number of threads for diagonalization 72 +* Memory(Gb) 20.11448987573385 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1089899289 0.013349 0.116E-01 -154.0251538579 0.016606 0.134E-01 -153.9717804489 0.101957 0.103E+00 + 2 -154.1370059432 0.001185 0.126E-02 -154.0634353502 0.010580 0.107E-01 -154.0588730462 0.001302 0.839E-03 + 3 -154.1390029079 0.000318 0.227E-03 -154.0771804040 0.001163 0.937E-03 -154.0609710525 0.000227 0.124E-03 + 4 -154.1393358089 0.000099 0.477E-04 -154.0792278994 0.000231 0.358E-03 -154.0612105401 0.000053 0.282E-04 + 5 -154.1394155774 0.000026 0.818E-05 -154.0797822965 0.000065 0.672E-04 -154.0612497789 0.000017 0.847E-05 + 6 -154.1394357796 0.000008 0.225E-05 -154.0799353336 0.000016 0.179E-04 -154.0612596141 0.000006 0.176E-05 + 7 -154.1394414644 0.000002 0.590E-06 -154.0799765767 0.000004 0.451E-05 -154.0612627091 0.000002 0.401E-06 + 8 -154.1394429745 0.000000 0.127E-06 -154.0799872429 0.000001 0.104E-05 -154.0612636064 0.000000 0.107E-06 + 9 -154.1394433191 0.000000 0.282E-07 -154.0799898943 0.000000 0.245E-06 -154.0612638560 0.000000 0.262E-07 + 10 -154.1394433902 0.000000 0.555E-08 -154.0799904944 0.000000 0.598E-07 -154.0612639160 0.000000 0.791E-08 + 11 -154.1394434041 0.000000 0.116E-08 -154.0799906192 0.000000 0.162E-07 -154.0612639286 0.000000 0.179E-08 + 12 -154.1394434069 0.000000 0.230E-09 -154.0799906493 0.000000 0.345E-08 -154.0612639316 0.000000 0.334E-09 + 13 -154.1394434075 0.000000 0.481E-10 -154.0799906565 0.000000 0.666E-09 -154.0612639323 0.000000 0.722E-10 + 14 -154.1394434076 0.000000 0.116E-10 -154.0799906582 0.000000 0.153E-09 -154.0612639325 0.000000 0.184E-10 + 1 -154.1394434076 0.000000 0.116E-10 -154.0799906582 0.000000 0.153E-09 -154.0612639325 0.000000 0.184E-10 + 2 -154.1394434076 0.000000 0.415E-11 -154.0799906585 0.000000 0.506E-10 -154.0612639325 0.000000 0.783E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.564167 GB ] [ VIRT MEM : 33.734272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21708.701698 s ] [ CPU TIME: 1495635.573483 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.207550 GB ] [ VIRT MEM : 18.376835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21710.342283 s ] [ CPU TIME: 1495643.284189 s ] <<<<< .. + +* Energy of state 1 -154.1394434076151 +* S^2 of state 1 0.7709462494803070E-10 +* Energy of state 2 -154.0799906584533 +* S^2 of state 2 0.2998147528404427E-09 +* Energy of state 3 -154.0612639324960 +* S^2 of state 3 0.5963375209249199E-10 +* Saved determinants 13383963 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.188271 1.041001 0.8084128 + # Total weight 1.188271 1.084552 0.8116098 + +.. >>>>> [ RES MEM : 10.290138 GB ] [ VIRT MEM : 16.739319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21979.504583 s ] [ CPU TIME: 1498477.721210 s ] <<<<< .. + +* Number of generators 13142680 + +.. >>>>> [ RES MEM : 10.290138 GB ] [ VIRT MEM : 16.739319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21979.534379 s ] [ CPU TIME: 1498479.861805 s ] <<<<< .. + +* Number of selectors 13142680 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1394434076151 +* PT2 Energy denominator -154.0799906584533 +* PT2 Energy denominator -154.0612639324960 + +.. >>>>> [ RES MEM : 17.579189 GB ] [ VIRT MEM : 24.058193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21994.124625 s ] [ CPU TIME: 1498921.948656 s ] <<<<< .. + +* Number of generators 12165033 + +.. >>>>> [ RES MEM : 17.579189 GB ] [ VIRT MEM : 24.058193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21994.150915 s ] [ CPU TIME: 1498921.974829 s ] <<<<< .. + +* Number of selectors 12165033 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12447107 +* Number of fragmented tasks 7438 +* Number of threads for PT2 72 +* Memory (Gb) 15.24049820717424 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1947260228 0.240E-03 0.3015508780 0.0106425183 597.9794 + 4 -154.1945516014 0.313E-03 0.3002272147 0.0106153894 726.2126 + 5 -154.1949874852 0.602E-03 0.3033683993 0.0106746094 837.2978 + 6 -154.1948771081 0.495E-03 0.3017453210 0.0106839422 951.0616 + 7 -154.1953613866 0.660E-03 0.3043009891 0.0107752862 1020.2895 + 8 -154.1946715506 0.935E-03 0.3005254129 0.0106472481 1103.8312 + 9 -154.1944529074 0.848E-03 0.2993681278 0.0106062372 1185.0285 + 12 -154.1941883967 0.697E-03 0.2977006456 0.0105637007 1246.9758 + 13 -154.1943701346 0.666E-03 0.2984976814 0.0106059587 1269.6227 + 14 -154.1944064028 0.617E-03 0.2983134666 0.0106256109 1368.8926 + 15 -154.1944072470 0.542E-03 0.2984701719 0.0106210282 1401.7922 + 17 -154.1943474328 0.488E-03 0.2980180634 0.0106133995 1408.0035 + 18 -154.1944951405 0.473E-03 0.2988321688 0.0106408568 1465.1854 + 19 -154.1942396578 0.517E-03 0.2974140785 0.0105945477 1526.8505 + 20 -154.1942325639 0.490E-03 0.2975959891 0.0105859291 1625.4695 + 21 -154.1942217813 0.449E-03 0.2975413197 0.0105842153 1639.2348 + 24 -154.1941045472 0.445E-03 0.2970906178 0.0105566573 1666.6136 + 25 -154.1942040519 0.439E-03 0.2976941419 0.0105738756 1670.3568 + 26 -154.1942112194 0.405E-03 0.2976537995 0.0105773351 1691.1521 + 27 -154.1942259427 0.390E-03 0.2977385756 0.0105817746 1731.8700 + 28 -154.1941772922 0.378E-03 0.2974198864 0.0105754334 1807.6326 + 29 -154.1942328369 0.369E-03 0.2978204410 0.0105834374 1839.1162 + 30 -154.1942030743 0.358E-03 0.2976879611 0.0105765824 1948.2095 + 32 -154.1942284425 0.328E-03 0.2977851984 0.0105831643 1963.8798 + 33 -154.1941621961 0.325E-03 0.2974679968 0.0105701915 1975.2157 + 34 -154.1940405924 0.314E-03 0.2968380150 0.0105467752 2065.7246 + 35 -154.1939898069 0.309E-03 0.2965432942 0.0105379283 2101.4356 + 38 -154.1939834653 0.297E-03 0.2965488955 0.0105338860 2106.3165 + 41 -154.1938608103 0.287E-03 0.2957561884 0.0105144912 2166.4903 + 42 -154.1937704748 0.287E-03 0.2953907355 0.0104953469 2203.7438 + 43 -154.1937753938 0.280E-03 0.2953015320 0.0105001825 2242.9685 + 45 -154.1936836099 0.268E-03 0.2947289688 0.0104844982 2308.4831 + 48 -154.1937004066 0.265E-03 0.2947798813 0.0104897762 2313.5503 + 49 -154.1937177107 0.265E-03 0.2949380843 0.0104908247 2343.6276 + 50 -154.1937221428 0.260E-03 0.2950160038 0.0104898146 2381.8574 + 53 -154.1937034181 0.241E-03 0.2948821824 0.0104871178 2386.3174 + 54 -154.1937232802 0.238E-03 0.2949576785 0.0104921750 2394.5954 + 55 -154.1938035200 0.247E-03 0.2954220527 0.0105063655 2424.3059 + 56 -154.1937500497 0.248E-03 0.2951525652 0.0104956504 2428.0290 + 58 -154.1937514762 0.241E-03 0.2952319801 0.0104934716 2479.5088 + 62 -154.1938130949 0.250E-03 0.2956013311 0.0105034300 2548.0137 + 71 -154.1938564285 0.234E-03 0.2956642874 0.0105172729 2564.1666 + 74 -154.1938949897 0.226E-03 0.2959287537 0.0105225197 2572.0975 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0.0104978346 3705.7000 + 231 -154.1937762704 0.107E-03 0.2955021694 0.0104962931 3706.7585 + 235 -154.1937701837 0.106E-03 0.2954501584 0.0104957018 3713.5319 + 236 -154.1937638450 0.106E-03 0.2954152244 0.0104945394 3725.5380 + 244 -154.1937450315 0.999E-04 0.2953857669 0.0104885955 3738.0208 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 16.461559 GB ] [ VIRT MEM : 24.256527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25787.980655 s ] [ CPU TIME: 1761166.781003 s ] <<<<< .. + +* Number of generators 12112489 + +.. >>>>> [ RES MEM : 16.461559 GB ] [ VIRT MEM : 24.256527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25788.006774 s ] [ CPU TIME: 1761166.807006 s ] <<<<< .. + +* Number of selectors 12112489 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12423773 +* Number of fragmented tasks 8493 +* Number of threads for PT2 72 +* Memory (Gb) 15.23672626551241 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1358759550 0.399E-02 0.2998154156 0.0109619775 641.8250 + 4 -154.1350897607 0.281E-02 0.2952355955 0.0108234882 790.5148 + 5 -154.1348312254 0.214E-02 0.2946382838 0.0107428685 851.8258 + 6 -154.1353690767 0.177E-02 0.2982540310 0.0108202133 976.5468 + 7 -154.1353991270 0.148E-02 0.2986995845 0.0108152361 1026.3048 + 8 -154.1354357052 0.127E-02 0.2991207669 0.0108139610 1171.6263 + 9 -154.1353497500 0.110E-02 0.2984767771 0.0108043027 1250.5516 + 12 -154.1349415522 0.850E-03 0.2962732118 0.0107254706 1339.0770 + 13 -154.1345726163 0.843E-03 0.2942280124 0.0106584815 1349.3158 + 14 -154.1343719370 0.805E-03 0.2930584380 0.0106220376 1449.9217 + 17 -154.1343766649 0.689E-03 0.2929924397 0.0106271425 1490.5965 + 18 -154.1346085095 0.690E-03 0.2942431312 0.0106716248 1517.1793 + 19 -154.1346680071 0.655E-03 0.2947084975 0.0106775751 1585.5540 + 20 -154.1348113957 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0.122E-03 0.2976565974 0.0107569886 3960.4237 + 239 -154.1351705028 0.121E-03 0.2976911963 0.0107586830 3962.7205 + 244 -154.1351761110 0.118E-03 0.2976762538 0.0107612193 3989.0221 + 245 -154.1351719299 0.118E-03 0.2976488602 0.0107606171 3992.4183 + 248 -154.1351531524 0.117E-03 0.2975626287 0.0107567498 3993.4590 + 250 -154.1351628578 0.117E-03 0.2976320674 0.0107581528 4004.8960 + 251 -154.1351656255 0.116E-03 0.2976368772 0.0107589380 4021.4918 + 253 -154.1351699443 0.115E-03 0.2976574824 0.0107599401 4044.5403 + 259 -154.1351805770 0.114E-03 0.2977202614 0.0107617593 4072.3631 + 263 -154.1351925763 0.113E-03 0.2977798580 0.0107641897 4113.0329 + 271 -154.1352147307 0.112E-03 0.2978470820 0.0107697762 4129.2591 + 278 -154.1352133687 0.109E-03 0.2978536290 0.0107690730 4146.9411 + 279 -154.1352150268 0.109E-03 0.2978706731 0.0107692150 4182.7450 + 297 -154.1352384596 0.104E-03 0.2979869644 0.0107739976 4186.3702 + 298 -154.1352302428 0.104E-03 0.2979369628 0.0107726371 4229.9609 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.366024 GB ] [ VIRT MEM : 25.264523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30075.866203 s ] [ CPU TIME: 2057101.996002 s ] <<<<< .. + +* Number of generators 12291327 + +.. >>>>> [ RES MEM : 17.366024 GB ] [ VIRT MEM : 25.264523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30075.892007 s ] [ CPU TIME: 2057102.021688 s ] <<<<< .. + +* Number of selectors 12291327 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12545728 +* Number of fragmented tasks 6732 +* Number of threads for PT2 72 +* Memory (Gb) 15.24956439170986 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1169143690 0.143E-02 0.3001706905 0.0108673986 691.8043 + 4 -154.1165513093 0.106E-02 0.2980135985 0.0108032153 840.4704 + 5 -154.1163273842 0.823E-03 0.2962122734 0.0107824218 852.2935 + 6 -154.1167369228 0.787E-03 0.2985825989 0.0108580402 993.9193 + 7 -154.1164858092 0.712E-03 0.2971365077 0.0108100858 1005.4126 + 8 -154.1172331002 0.993E-03 0.3015897579 0.0109428111 1115.5183 + 9 -154.1168087540 0.980E-03 0.2986645991 0.0108841036 1229.9855 + 11 -154.1167333236 0.806E-03 0.2978272158 0.0108834098 1233.9350 + 12 -154.1166343643 0.742E-03 0.2974812471 0.0108586392 1328.6234 + 14 -154.1162932533 0.669E-03 0.2955019066 0.0107971415 1378.8028 + 16 -154.1159836511 0.598E-03 0.2933543595 0.0107530837 1387.6579 + 17 -154.1158941135 0.569E-03 0.2926826006 0.0107433854 1404.2108 + 18 -154.1161591149 0.599E-03 0.2939285737 0.0108007384 1456.9156 + 19 -154.1161325994 0.567E-03 0.2939020831 0.0107926528 1532.8003 + 20 -154.1162719250 0.538E-03 0.2949822858 0.0108105056 1552.0188 + 21 -154.1161956883 0.517E-03 0.2944679100 0.0107986442 1581.2218 + 22 -154.1163040939 0.505E-03 0.2950888360 0.0108174667 1625.2053 + 23 -154.1163891488 0.479E-03 0.2955328141 0.0108344849 1643.4184 + 24 -154.1163397955 0.461E-03 0.2952465225 0.0108250363 1714.9013 + 27 -154.1162682431 0.389E-03 0.2950836588 0.0108047014 1776.9157 + 28 -154.1164524115 0.408E-03 0.2960331798 0.0108407786 1834.0474 + 29 -154.1166015785 0.422E-03 0.2967253553 0.0108729346 1835.2973 + 30 -154.1164760632 0.426E-03 0.2959452800 0.0108516635 1914.8275 + 32 -154.1165373171 0.414E-03 0.2963220779 0.0108613529 1965.4099 + 34 -154.1167115515 0.401E-03 0.2973012872 0.0108932900 2000.6523 + 35 -154.1167362217 0.390E-03 0.2973418297 0.0109007102 2036.8092 + 36 -154.1166837015 0.377E-03 0.2970833567 0.0108893932 2052.1602 + 37 -154.1167354661 0.370E-03 0.2974297541 0.0108963851 2063.6523 + 41 -154.1167361632 0.353E-03 0.2977837210 0.0108846552 2186.6880 + 44 -154.1168047299 0.350E-03 0.2981644157 0.0108987616 2219.9273 + 47 -154.1167008909 0.337E-03 0.2977514861 0.0108738419 2243.6159 + 48 -154.1166676120 0.332E-03 0.2974668906 0.0108707471 2290.9964 + 58 -154.1166309019 0.278E-03 0.2974030598 0.0108594409 2323.0576 + 59 -154.1166927549 0.280E-03 0.2978518629 0.0108678837 2327.8247 + 61 -154.1167211011 0.274E-03 0.2979828602 0.0108740061 2338.9843 + 63 -154.1167389662 0.267E-03 0.2981320357 0.0108755892 2366.3837 + 65 -154.1166924806 0.258E-03 0.2978823599 0.0108676505 2368.9800 + 67 -154.1166914070 0.250E-03 0.2979326656 0.0108660424 2393.2576 + 68 -154.1166866082 0.246E-03 0.2978585828 0.0108666496 2402.4262 + 69 -154.1167018172 0.243E-03 0.2979408031 0.0108693087 2422.0266 + 71 -154.1166655663 0.241E-03 0.2977294231 0.0108630845 2433.6941 + 74 -154.1166181947 0.233E-03 0.2974210372 0.0108557150 2481.4914 + 78 -154.1166229535 0.221E-03 0.2973757255 0.0108590946 2500.1957 + 80 -154.1165921994 0.219E-03 0.2972153293 0.0108529189 2515.5967 + 81 -154.1165534593 0.217E-03 0.2968760355 0.0108496927 2521.2817 + 83 -154.1165034752 0.215E-03 0.2965952584 0.0108404786 2537.1393 + 85 -154.1165133871 0.213E-03 0.2966062863 0.0108436768 2560.2290 + 86 -154.1164971471 0.213E-03 0.2965074854 0.0108405936 2569.9705 + 87 -154.1164913236 0.211E-03 0.2964410473 0.0108404191 2603.4293 + 89 -154.1164509848 0.209E-03 0.2962602658 0.0108317650 2605.1264 + 94 -154.1164395075 0.206E-03 0.2961979841 0.0108296598 2625.1343 + 95 -154.1164453571 0.200E-03 0.2962061055 0.0108311105 2659.0604 + 98 -154.1164096710 0.190E-03 0.2959671335 0.0108256878 2662.7309 + 103 -154.1164665492 0.190E-03 0.2962765906 0.0108367385 2679.2168 + 104 -154.1164798997 0.186E-03 0.2963539550 0.0108389917 2712.3957 + 105 -154.1164952948 0.185E-03 0.2964319888 0.0108419836 2731.6115 + 110 -154.1164535942 0.179E-03 0.2961661895 0.0108348627 2748.7624 + 114 -154.1164794957 0.180E-03 0.2963054685 0.0108398595 2790.5543 + 119 -154.1165257427 0.174E-03 0.2965139807 0.0108495247 2802.1205 + 122 -154.1164915641 0.172E-03 0.2963051412 0.0108436654 2809.8177 + 123 -154.1164942150 0.171E-03 0.2963490659 0.0108433506 2825.9563 + 124 -154.1164898918 0.169E-03 0.2963427019 0.0108421948 2873.3825 + 126 -154.1164273343 0.166E-03 0.2959837819 0.0108315165 2883.4194 + 129 -154.1164422418 0.163E-03 0.2960706401 0.0108339246 2889.9122 + 131 -154.1164300400 0.161E-03 0.2959782649 0.0108324567 2893.3898 + 134 -154.1164436352 0.155E-03 0.2960797947 0.0108344135 2898.6635 + 135 -154.1164375552 0.154E-03 0.2960683768 0.0108326351 2918.1260 + 137 -154.1164315551 0.152E-03 0.2960270129 0.0108316540 2928.5610 + 138 -154.1164260420 0.151E-03 0.2959906296 0.0108308992 2950.1660 + 139 -154.1164226037 0.150E-03 0.2959544797 0.0108308015 2954.5651 + 143 -154.1163074527 0.153E-03 0.2952976274 0.0108099099 2962.9977 + 144 -154.1163032844 0.152E-03 0.2952661405 0.0108094628 2982.8918 + 146 -154.1162651439 0.154E-03 0.2950537606 0.0108024007 3038.7299 + 149 -154.1162836981 0.153E-03 0.2951489525 0.0108059023 3040.4616 + 154 -154.1162544110 0.151E-03 0.2950249632 0.0107991101 3043.9731 + 155 -154.1162477849 0.150E-03 0.2949899397 0.0107978708 3100.1611 + 156 -154.1162586452 0.149E-03 0.2950403491 0.0108001312 3110.8805 + 159 -154.1162762972 0.144E-03 0.2951082704 0.0108044800 3116.8929 + 160 -154.1162827767 0.144E-03 0.2951531930 0.0108054260 3121.9731 + 163 -154.1162786497 0.141E-03 0.2951611886 0.0108038176 3133.1685 + 165 -154.1162827010 0.139E-03 0.2951574846 0.0108055393 3145.6533 + 167 -154.1162893224 0.138E-03 0.2952252878 0.0108059021 3152.6402 + 168 -154.1162820456 0.137E-03 0.2951662241 0.0108050132 3169.6270 + 169 -154.1162889140 0.137E-03 0.2952135034 0.0108059506 3176.5471 + 170 -154.1162875272 0.136E-03 0.2952186672 0.0108053202 3185.9426 + 171 -154.1162728141 0.136E-03 0.2951239110 0.0108029405 3198.6671 + 172 -154.1162769609 0.135E-03 0.2951466005 0.0108036939 3223.4295 + 177 -154.1162573985 0.133E-03 0.2950054970 0.0108010475 3235.9457 + 181 -154.1162356533 0.132E-03 0.2948937669 0.0107967440 3278.6427 + 189 -154.1162478918 0.128E-03 0.2949981989 0.0107977041 3293.3046 + 192 -154.1162417170 0.126E-03 0.2949804612 0.0107960869 3316.8003 + 194 -154.1162372413 0.124E-03 0.2949390371 0.0107958786 3326.1297 + 198 -154.1162480933 0.122E-03 0.2950176925 0.0107975496 3332.2657 + 203 -154.1163006462 0.123E-03 0.2953341582 0.0108065833 3352.4309 + 205 -154.1162988715 0.122E-03 0.2953339274 0.0108059040 3360.9601 + 207 -154.1162941308 0.121E-03 0.2953036873 0.0108051664 3382.4283 + 213 -154.1162983358 0.119E-03 0.2953349476 0.0108057972 3422.2553 + 218 -154.1163296402 0.121E-03 0.2955536192 0.0108103404 3428.9467 + 221 -154.1163352745 0.119E-03 0.2956020051 0.0108108326 3448.0354 + 224 -154.1163695546 0.120E-03 0.2957694635 0.0108179673 3458.4255 + 226 -154.1163761309 0.119E-03 0.2958117210 0.0108189978 3471.0193 + 228 -154.1163920674 0.119E-03 0.2958919947 0.0108221646 3487.1847 + 229 -154.1163840050 0.119E-03 0.2958425206 0.0108208188 3518.5906 + 234 -154.1164088084 0.118E-03 0.2959545965 0.0108263139 3527.3852 + 245 -154.1163967866 0.114E-03 0.2958684263 0.0108243868 3556.1863 + 248 -154.1163977626 0.113E-03 0.2958758141 0.0108244629 3563.4278 + 250 -154.1163762827 0.113E-03 0.2957405014 0.0108209304 3567.9002 + 251 -154.1163804247 0.113E-03 0.2957587061 0.0108217518 3584.8395 + 253 -154.1163882081 0.112E-03 0.2957835655 0.0108237717 3590.2855 + 258 -154.1163961915 0.110E-03 0.2957875821 0.0108266064 3616.4679 + 259 -154.1164023959 0.110E-03 0.2958411222 0.0108272478 3651.5051 + 277 -154.1163582600 0.105E-03 0.2955988886 0.0108193130 3664.1637 + 280 -154.1163768375 0.105E-03 0.2956773294 0.0108234516 3675.8091 + 284 -154.1163736783 0.103E-03 0.2956982288 0.0108217983 3693.0710 +========== ================= =========== =============== =============== ================= + n_d = 23181703 + Using pt2-matching weight in selection + # PT2 weight 1.188271 1.041001 0.8084128 + # Total weight 1.188271 1.084552 0.8116098 + +.. >>>>> [ RES MEM : 14.632198 GB ] [ VIRT MEM : 20.311703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33839.213585 s ] [ CPU TIME: 2316355.270766 s ] <<<<< .. + +* Number of generators 13142680 + +.. >>>>> [ RES MEM : 14.632198 GB ] [ VIRT MEM : 20.311703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33839.241830 s ] [ CPU TIME: 2316355.298891 s ] <<<<< .. + +* Number of selectors 13142680 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.050261 1.112689 0.8557147 + # Total weight 1.050261 1.159238 0.8590988 +* Correlation ratio 0.9095187989460686 + +Summary at N_det = 13383963 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.13944341 -154.07999066 -154.06126393 +# Excit. (au) 0.00000000 0.05945275 0.07817948 +# Excit. (eV) 0.00000000 1.61779234 2.12737271 +# PT2 -0.05428929 0.00009950 -0.05523958 0.00010422 -0.05513304 0.00010254 +# rPT2 -0.05372591 0.00009847 -0.05465085 0.00010310 -0.05454259 0.00010144 +# +# E+PT2 -154.19373270 0.00009950 -154.13523024 0.00010422 -154.11639697 0.00010254 +# E+rPT2 -154.19316932 0.00009847 -154.13464151 0.00010310 -154.11580652 0.00010144 +# Excit. (au) 0.00000000 0.00014071 0.05850246 0.00014409 0.07733573 0.00014288 +# Excit. (eV) 0.00000000 0.00382898 1.59193363 0.00392079 2.10441327 0.00388798 +# ============ ============================= ============================= ============================= + + N_det = 13383963 + N_states = 3 + N_sop = 470487 + + * State 1 + < S^2 > = 7.709462494803070E-011 + E = -154.139443407615 + Variance = 0.295320571063956 + PT norm = 0.102402529371909 + PT2 = -5.428929471257253E-002 + rPT2 = -5.372590988455085E-002 + E+PT2 = -154.193732702328 +/- 9.949864025432615E-005 + E+rPT2 = -154.193169317500 +/- 9.846609738146594E-005 + + * State 2 + < S^2 > = 2.998147528404427E-010 + E = -154.079990658453 + Variance = 0.297936962843792 + PT norm = 0.103791315292143 + PT2 = -5.523958435600390E-002 + rPT2 = -5.465085057392121E-002 + E+PT2 = -154.135230242809 +/- 1.042156435810997E-004 + E+rPT2 = -154.134641509027 +/- 1.031049315670074E-004 + + * State 3 + < S^2 > = 5.963375209249199E-011 + E = -154.061263932496 + Variance = 0.295843866490511 + PT norm = 0.104045822620274 + PT2 = -5.513303828196285E-002 + rPT2 = -5.454258570929506E-002 + E+PT2 = -154.116396970778 +/- 1.025420961593512E-004 + E+rPT2 = -154.115806518205 +/- 1.014439117245593E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.945274916183507E-002 1.61779233885889 + Delta E = 7.817947511912848E-002 2.12737270667587 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.850245951840370E-002 1.59193363044735 + Delta E = 7.733573154973818E-002 2.10441326574564 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.852780847246208E-002 1.59262341089067 + Delta E = 7.736279929437728E-002 2.10514981688120 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.203714836347 + Vee = 149.385029195941 + Vecp = 0.000000000000000E+000 + T = 154.229422625747 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.952734605076 + Vee = 149.243749190717 + Vecp = 0.000000000000000E+000 + T = 154.179175148860 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.727689465392 + Vee = 149.138649032103 + Vecp = 0.000000000000000E+000 + T = 154.077956893748 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0611 -154.20053889 + -0.0693 -154.20074488 + -0.0766 -154.20074735 + -0.0806 -154.20174643 + -0.1113 -154.20251189 + -0.1153 -154.20524221 + -0.1670 -154.20640267 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0618 -154.13950927 0.06102961 1.66070103 + -0.0683 -154.14040839 0.06033649 1.64184011 + -0.0743 -154.14071637 0.06003098 1.63352680 + -0.0783 -154.14087858 0.06086785 1.65629934 + -0.0936 -154.16879309 0.03371880 0.91753553 + -0.1465 -154.13653996 0.06870225 1.86948424 + -0.2010 -154.14421219 0.06219048 1.69228978 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0602 -154.11934369 0.08119519 2.20943463 + -0.0658 -154.11999032 0.08075456 2.19744435 + -0.0744 -154.12076080 0.07998655 2.17654564 + -0.0877 -154.12082199 0.08092445 2.20206720 + -0.1220 -154.10381844 0.09869344 2.68558641 + -0.1547 -154.11695718 0.08828503 2.40235890 + -0.2320 -154.11158169 0.09482098 2.58021122 + =========== =================== =================== =================== + +* Number of unique beta determinants 1584118 +* Number of unique alpha determinants 1584118 + +.. >>>>> [ RES MEM : 22.627453 GB ] [ VIRT MEM : 31.229385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38474.929729 s ] [ CPU TIME: 2638390.049805 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 35080856 +* Number of threads for diagonalization 72 +* Memory(Gb) 51.20420363172889 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0923199105 0.007464 0.125E-01 -154.0108601196 0.026543 0.237E-01 -152.0423358721 0.055802 0.164E+05 + 2 -154.1236307106 0.000597 0.579E-02 -154.0636264869 0.002486 0.183E-02 -153.8354332980 0.010482 0.107E+01 + 3 -154.1396494181 0.000958 0.257E-02 -154.0714813719 0.002767 0.674E-02 -154.0678785221 0.000498 0.337E-03 + 4 -154.1480390547 0.000140 0.703E-03 -154.0875860611 0.000198 0.103E-02 -154.0684534076 0.000143 0.853E-04 + 5 -154.1498262443 0.000029 0.119E-03 -154.0899531357 0.000042 0.179E-03 -154.0685647468 0.000043 0.172E-04 + 6 -154.1501083096 0.000007 0.197E-04 -154.0903359735 0.000012 0.277E-04 -154.0685924840 0.000023 0.353E-05 + 7 -154.1501534610 0.000002 0.373E-05 -154.0904002628 0.000004 0.551E-05 -154.0686000307 0.000021 0.109E-05 + 8 -154.1501630246 0.000001 0.811E-06 -154.0904144655 0.000002 0.127E-05 -154.0686024326 0.000023 0.408E-06 + 9 -154.1501650986 0.000000 0.198E-06 -154.0904177744 0.000001 0.378E-06 -154.0686030499 0.000025 0.332E-06 + 10 -154.1501656228 0.000000 0.603E-07 -154.0904187260 0.000000 0.129E-06 -154.0686029459 0.000023 0.225E-06 + 11 -154.1501657766 0.000000 0.175E-07 -154.0904190454 0.000000 0.413E-07 -154.0686023654 0.000009 0.898E-06 + 12 -154.1501658227 0.000000 0.446E-08 -154.0904191522 0.000000 0.117E-07 -154.0686023512 0.000001 0.129E-06 + 13 -154.1501658345 0.000000 0.102E-08 -154.0904191820 0.000000 0.290E-08 -154.0686025640 0.000000 0.264E-07 + 14 -154.1501658372 0.000000 0.251E-09 -154.0904191893 0.000000 0.775E-09 -154.0686026248 0.000000 0.639E-08 + 1 -154.1501658372 0.000000 0.251E-09 -154.0904191892 0.000000 0.775E-09 -154.0686026248 0.000000 0.639E-08 + 2 -154.1501658377 0.000000 0.904E-10 -154.0904191908 0.000000 0.289E-09 -154.0686026375 0.000000 0.259E-08 + 3 -154.1501658379 0.000000 0.266E-10 -154.0904191915 0.000000 0.954E-10 -154.0686026432 0.000000 0.101E-08 + 4 -154.1501658380 0.000000 0.751E-11 -154.0904191917 0.000000 0.325E-10 -154.0686026454 0.000000 0.395E-09 + 5 -154.1501658380 0.000000 0.223E-11 -154.0904191917 0.000000 0.115E-10 -154.0686026460 0.000000 0.131E-09 + 6 -154.1501658380 0.000000 0.645E-12 -154.0904191918 0.000000 0.351E-11 -154.0686026462 0.000000 0.336E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 62.868580 GB ] [ VIRT MEM : 71.481842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132404.635982 s ] [ CPU TIME: 9168851.981300 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.355865 GB ] [ VIRT MEM : 30.967663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132408.912776 s ] [ CPU TIME: 9168861.391027 s ] <<<<< .. + +* Energy of state 1 -154.1501658380275 +* S^2 of state 1 0.4275358407431109E-11 +* Energy of state 2 -154.0904191917635 +* S^2 of state 2 0.3385574029312458E-10 +* Energy of state 3 -154.0686026461791 +* S^2 of state 3 0.2158476510164242E-09 +* Saved determinants 35080856 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.050261 1.112689 0.8557147 + # Total weight 1.054844 1.161779 0.8557147 + +.. >>>>> [ RES MEM : 22.026745 GB ] [ VIRT MEM : 27.795776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133108.678846 s ] [ CPU TIME: 9175910.612398 s ] <<<<< .. + +* Number of generators 34566369 + +.. >>>>> [ RES MEM : 22.026745 GB ] [ VIRT MEM : 27.795776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133108.753602 s ] [ CPU TIME: 9175915.983190 s ] <<<<< .. + +* Number of selectors 34566369 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1501658380275 +* PT2 Energy denominator -154.0904191917635 +* PT2 Energy denominator -154.0686026461791 + +.. >>>>> [ RES MEM : 40.841167 GB ] [ VIRT MEM : 46.712296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133148.486003 s ] [ CPU TIME: 9177149.661352 s ] <<<<< .. + +* Number of generators 32589110 + +.. >>>>> [ RES MEM : 40.841167 GB ] [ VIRT MEM : 46.712296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133148.553251 s ] [ CPU TIME: 9177149.728385 s ] <<<<< .. + +* Number of selectors 32589110 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 32876589 +* Number of fragmented tasks 7718 +* Number of threads for PT2 72 +* Memory (Gb) 25.10647963620722 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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9889350.431770 s ] <<<<< .. + +* Number of selectors 32492052 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 32806129 +* Number of fragmented tasks 8709 +* Number of threads for PT2 72 +* Memory (Gb) 25.09951219722629 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.900E-04 0.2553636285 0.0086734984 11274.0257 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 39.358089 GB ] [ VIRT MEM : 50.790268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154999.047112 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 31744426 + +.. >>>>> [ RES MEM : 39.358089 GB ] [ VIRT MEM : 50.790268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154999.114620 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 31744426 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 32001743 +* Number of fragmented tasks 6894 +* Number of threads for PT2 72 +* Memory (Gb) 25.04584285996854 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1181303174 0.192E-02 0.2689933580 0.0095889921 1257.6236 + 4 -154.1180259965 0.131E-02 0.2693583521 0.0095403127 1547.6660 + 5 -154.1181497039 0.998E-03 0.2708497757 0.0095335757 1676.3806 + 6 -154.1183860953 0.847E-03 0.2724416863 0.0095600411 1868.7771 + 7 -154.1192169973 0.112E-02 0.2765120022 0.0097298510 2038.6023 + 8 -154.1188713358 0.101E-02 0.2749906336 0.0096533635 2219.8957 + 9 -154.1187296768 0.902E-03 0.2739546810 0.0096332261 2415.5230 + 10 -154.1187144874 0.809E-03 0.2741753600 0.0096187343 2426.0554 + 11 -154.1185960438 0.738E-03 0.2732488130 0.0096069234 2435.1730 + 12 -154.1183104938 0.731E-03 0.2716913391 0.0095560034 2581.8364 + 13 -154.1183412252 0.671E-03 0.2724289867 0.0095443205 2584.2477 + 14 -154.1181689237 0.600E-03 0.2718370415 0.0095027148 2690.5355 + 15 -154.1179396409 0.615E-03 0.2705931945 0.0094576300 2782.9335 + 17 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402 -154.1174519742 0.103E-03 0.2685729920 0.0093492182 7853.0307 + 403 -154.1174559065 0.103E-03 0.2685978636 0.0093498486 7884.6313 + 406 -154.1174442527 0.102E-03 0.2685365118 0.0093475512 7889.7374 + 414 -154.1174377111 0.101E-03 0.2685152631 0.0093458795 7892.6896 + 420 -154.1174270002 0.100E-03 0.2684550613 0.0093439922 7944.1889 + 430 -154.1174038011 0.991E-04 0.2683224609 0.0093397065 7989.5987 + 437 -154.1173872320 0.970E-04 0.2682099068 0.0093372806 8004.9288 + 438 -154.1173895433 0.968E-04 0.2682234571 0.0093376719 8086.8141 +========== ================= =========== =============== =============== ================= + n_d = 60761824 + Using pt2-matching weight in selection + # PT2 weight 1.050261 1.112689 0.8557147 + # Total weight 1.054844 1.161779 0.8557147 + +.. >>>>> [ RES MEM : 34.877556 GB ] [ VIRT MEM : 46.376587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163261.215026 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 34566369 + +.. >>>>> [ RES MEM : 34.877556 GB ] [ VIRT MEM : 46.376587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163261.286344 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 34566369 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8172078 1.040904 1.175593 + # Total weight 0.8207735 1.086827 1.175593 +* Correlation ratio 0.9258613979587014 + +Summary at N_det = 35080856 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.15016584 -154.09041919 -154.06860265 +# Excit. (au) 0.00000000 0.05974665 0.08156319 +# Excit. (eV) 0.00000000 1.62578969 2.21944836 +# PT2 -0.04447057 0.00008514 -0.04595023 0.00008748 -0.04873570 0.00009336 +# rPT2 -0.04410356 0.00008444 -0.04555467 0.00008672 -0.04828523 0.00009250 +# +# E+PT2 -154.19463641 0.00008514 -154.13636943 0.00008748 -154.11733835 0.00009336 +# E+rPT2 -154.19426940 0.00008444 -154.13597386 0.00008672 -154.11688787 0.00009250 +# Excit. (au) 0.00000000 0.00012041 0.05826698 0.00012207 0.07729806 0.00012635 +# Excit. (eV) 0.00000000 0.00327652 1.58552594 0.00332175 2.10338808 0.00343828 +# ============ ============================= ============================= ============================= + + N_det = 35080856 + N_states = 3 + N_sop = 1221321 + + * State 1 + < S^2 > = 4.275358407431109E-012 + E = -154.150165838028 + Variance = 0.249706907676530 + PT norm = 9.122193981354706E-002 + PT2 = -4.447056857130906E-002 + rPT2 = -4.410356331382111E-002 + E+PT2 = -154.194636406599 +/- 8.514254782265621E-005 + E+rPT2 = -154.194269401341 +/- 8.443988618169410E-005 + + * State 2 + < S^2 > = 3.385574029312458E-011 + E = -154.090419191763 + Variance = 0.255667163200336 + PT norm = 9.318388614478440E-002 + PT2 = -4.595023351153044E-002 + rPT2 = -4.555467151880979E-002 + E+PT2 = -154.136369425275 +/- 8.747740338927331E-005 + E+rPT2 = -154.135973863282 +/- 8.672435529009432E-005 + + * State 3 + < S^2 > = 2.158476510164242E-010 + E = -154.068602646179 + Variance = 0.267894806823281 + PT norm = 9.658923873944200E-002 + PT2 = -4.873570388692117E-002 + rPT2 = -4.828522776991686E-002 + E+PT2 = -154.117338350066 +/- 9.336051757711196E-005 + E+rPT2 = -154.116887873949 +/- 9.249756331390420E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.974664626404547E-002 1.62578968947886 + Delta E = 8.156319184837457E-002 2.21944836471722 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.826698132382409E-002 1.58552593989426 + Delta E = 7.729805653276245E-002 2.10338807591525 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.829553805907040E-002 1.58630300854383 + Delta E = 7.738152739227644E-002 2.10565943458147 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.223959585928 + Vee = 149.368208734273 + Vecp = 0.000000000000000E+000 + T = 154.255765406583 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.952553108641 + Vee = 149.214237918871 + Vecp = 0.000000000000000E+000 + T = 154.198076390962 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.721419663926 + Vee = 149.112490283814 + Vecp = 0.000000000000000E+000 + T = 154.090507126888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0537 -154.19931158 + -0.0611 -154.19975351 + -0.0693 -154.20011275 + -0.0766 -154.20027625 + -0.0806 -154.20094717 + -0.1113 -154.20187529 + -0.1153 -154.20409735 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0547 -154.14264644 0.05666514 1.54193765 + -0.0618 -154.14147887 0.05827464 1.58573432 + -0.0683 -154.14132134 0.05879141 1.59979638 + -0.0743 -154.14126826 0.05900800 1.60569002 + -0.0783 -154.14126986 0.05967731 1.62390303 + -0.0936 -154.15954851 0.04232678 1.15177077 + -0.1465 -154.13808663 0.06601072 1.79624398 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0545 -154.12523221 0.07407937 2.01580315 + -0.0602 -154.12271167 0.07704184 2.09641618 + -0.0658 -154.12188577 0.07822698 2.12866532 + -0.0744 -154.12167337 0.07860289 2.13889436 + -0.0877 -154.12136163 0.07958554 2.16563367 + -0.1220 -154.10694625 0.09492905 2.58315193 + -0.1547 -154.11730820 0.08678915 2.36165407 + =========== =================== =================== =================== + +* Number of unique beta determinants 3042799 +* Number of unique alpha determinants 3042799 + +.. >>>>> [ RES MEM : 54.264107 GB ] [ VIRT MEM : 65.904980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191083.503843 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 90027080 +* Number of threads for diagonalization 72 +* Memory(Gb) 114.9681293666363 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1069947172 0.021636 0.199E-01 -154.0405957114 0.022726 0.256E-01 -153.9741173267 0.051516 0.424E-01 + 2 -154.1557278470 0.001720 0.371E-02 -154.0952335696 0.002030 0.362E-02 -154.0684024193 0.004937 0.311E-02 + 3 -154.1603499930 0.000424 0.449E-03 -154.1008587006 0.000385 0.491E-03 -154.0765439323 0.000965 0.475E-03 + 4 -154.1611916053 0.000111 0.773E-04 -154.1017347414 0.000075 0.981E-04 -154.0775997934 0.000242 0.967E-04 + 5 -154.1613677973 0.000028 0.170E-04 -154.1018980578 0.000016 0.184E-04 -154.0777881739 0.000057 0.197E-04 + 6 -154.1614096836 0.000008 0.450E-05 -154.1019336333 0.000004 0.362E-05 -154.0778264806 0.000019 0.387E-05 + 7 -154.1614220309 0.000003 0.141E-05 -154.1019418369 0.000001 0.745E-06 -154.0778353792 0.000008 0.983E-06 + 8 -154.1614261649 0.000001 0.477E-06 -154.1019438151 0.000000 0.198E-06 -154.0778377441 0.000006 0.305E-06 + 9 -154.1614275711 0.000000 0.159E-06 -154.1019443342 0.000000 0.513E-07 -154.0778384813 0.000005 0.148E-06 + 10 -154.1614280288 0.000000 0.465E-07 -154.1019444799 0.000000 0.150E-07 -154.0778386438 0.000002 0.189E-06 + 11 -154.1614281634 0.000000 0.120E-07 -154.1019445206 0.000000 0.418E-08 -154.0778387357 0.000000 0.657E-07 + 12 -154.1614281989 0.000000 0.300E-08 -154.1019445317 0.000000 0.109E-08 -154.0778388213 0.000000 0.134E-07 + 1 -154.1614281989 0.000000 0.300E-08 -154.1019445316 0.000000 0.109E-08 -154.0778388213 0.000000 0.134E-07 + 2 -154.1614282058 0.000000 0.108E-08 -154.1019445340 0.000000 0.465E-09 -154.0778388477 0.000000 0.491E-08 + 3 -154.1614282089 0.000000 0.335E-09 -154.1019445353 0.000000 0.183E-09 -154.0778388586 0.000000 0.225E-08 + 4 -154.1614282098 0.000000 0.103E-09 -154.1019445358 0.000000 0.737E-10 -154.0778388608 0.000000 0.167E-08 + 5 -154.1614282101 0.000000 0.305E-10 -154.1019445360 0.000000 0.247E-10 -154.0778388616 0.000000 0.699E-09 + 6 -154.1614282102 0.000000 0.921E-11 -154.1019445360 0.000000 0.807E-11 -154.0778388621 0.000000 0.414E-09 + 7 -154.1614282102 0.000000 0.287E-11 -154.1019445361 0.000000 0.227E-11 -154.0778388626 0.000000 0.670E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 144.143730 GB ] [ VIRT MEM : 155.786831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 732587.175327 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 53.592121 GB ] [ VIRT MEM : 65.234077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 732598.424516 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1614282102392 +* S^2 of state 1 0.5276314073874413E-11 +* Energy of state 2 -154.1019445360519 +* S^2 of state 2 0.7784424593469409E-11 +* Energy of state 3 -154.0778388625733 +* S^2 of state 3 0.1484694276484318E-09 +* Saved determinants 90027080 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8172078 1.040904 1.175593 + # Total weight 0.8265103 1.093972 1.175593 + +.. >>>>> [ RES MEM : 52.828949 GB ] [ VIRT MEM : 58.985630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734404.469732 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 88603493 + +.. >>>>> [ RES MEM : 52.828949 GB ] [ VIRT MEM : 58.985630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734404.667481 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 88603493 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1614282102392 +* PT2 Energy denominator -154.1019445360519 +* PT2 Energy denominator -154.0778388625733 + +.. >>>>> [ RES MEM : 100.860828 GB ] [ VIRT MEM : 107.409294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734513.743709 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 83087234 + +.. >>>>> [ RES MEM : 100.860828 GB ] [ VIRT MEM : 107.409294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734513.921261 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 83087234 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 83385013 +* Number of fragmented tasks 8128 +* Number of threads for PT2 72 +* Memory (Gb) 50.00363021783531 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= diff --git a/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..817415b --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.scf.out @@ -0,0 +1,368 @@ +Date: 13/02/2021 13:33:32 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.139:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.062126 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027924 s ] [ CPU TIME: 0.062909 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029194 s ] [ CPU TIME: 0.063531 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031492 s ] [ CPU TIME: 0.064432 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031960 s ] [ CPU TIME: 0.064778 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098699 s ] [ CPU TIME: 0.190943 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109607 s ] [ CPU TIME: 0.838732 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112777 s ] [ CPU TIME: 1.027520 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115658 s ] [ CPU TIME: 1.205666 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119158 s ] [ CPU TIME: 1.428994 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120948 s ] [ CPU TIME: 1.547601 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123192 s ] [ CPU TIME: 1.695882 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125668 s ] [ CPU TIME: 1.859417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128036 s ] [ CPU TIME: 2.014791 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130946 s ] [ CPU TIME: 2.208211 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135088 s ] [ CPU TIME: 2.476905 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136346 s ] [ CPU TIME: 2.560345 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197610 s ] [ CPU TIME: 6.603146 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.198243 s ] [ CPU TIME: 6.645910 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200537 s ] [ CPU TIME: 6.799431 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022823 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219479 s ] [ CPU TIME: 8.065892 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220529 s ] [ CPU TIME: 8.137057 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023045 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221163 s ] [ CPU TIME: 8.179894 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 102.174372000000 s + wall time : 1.79201602935791 s ( x 57.0164386512824 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.093365 GB ] [ VIRT MEM : 5.275028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.038643 s ] [ CPU TIME: 112.126232 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.043504 s ] [ CPU TIME: 112.459980 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.096367 GB ] [ VIRT MEM : 5.377880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.043958 s ] [ CPU TIME: 112.492398 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.151779 s ] [ CPU TIME: 119.729650 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.099159 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.152064 s ] [ CPU TIME: 119.750574 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.174585 s ] [ CPU TIME: 121.345158 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105049 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.177491 s ] [ CPU TIME: 121.550979 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.178772 s ] [ CPU TIME: 121.641636 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.179382 s ] [ CPU TIME: 121.684856 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.378063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.180007 s ] [ CPU TIME: 121.728851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105072 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.180340 s ] [ CPU TIME: 121.752713 s ] <<<<< .. + + Energy of the guess = -150.111176227304 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.4998910476 -3.3887148203 0.1885847211 0.0000000000 1 + 2 -153.5764342184 -0.0765431708 0.0754236032 0.0000000000 2 + 3 -153.5919287296 -0.0154945112 0.0101020268 0.0000000000 3 + 4 -153.5930484359 -0.0011197063 0.0088740730 0.0000000000 4 + 5 -153.5935144557 -0.0004660198 0.0094651673 0.0000000000 5 + 6 -153.5943048936 -0.0007904379 0.0088523171 0.0000000000 6 + 7 -153.5938404329 0.0004644607 0.0089353279 0.0000000000 0 + 8 -153.5942505491 -0.0004101162 0.0093352524 0.0000000000 1 + 9 -153.5946524553 -0.0004019061 0.0089781230 0.0000000000 0 + 10 -153.5950431675 -0.0003907122 0.0089372907 0.0000000000 1 + 11 -153.5954197925 -0.0003766250 0.0086527590 0.0000000000 0 + 12 -153.5957793163 -0.0003595238 0.0084457427 0.0000000000 1 + 13 -153.5961195357 -0.0003402194 0.0081488533 0.0000000000 0 + 14 -153.5964387916 -0.0003192559 0.0078651816 0.0000000000 1 + 15 -153.5967361026 -0.0002973110 0.0075463840 0.0000000000 0 + 16 -153.5970110339 -0.0002749313 0.0072279806 0.0000000000 1 + 17 -153.5990835808 -0.0020725469 0.0049920738 0.0000000000 2 + 18 -153.5991717214 -0.0000881406 0.0055244235 0.5000000000 0 + 19 -153.5992153051 -0.0000435837 0.0033564660 0.2500000000 1 + 20 -153.5992427732 -0.0000274682 0.0024298243 0.1250000000 0 + 21 -153.5992623420 -0.0000195688 0.0019079859 0.0625000000 1 + 22 -153.5992776134 -0.0000152714 0.0017843920 0.0312500000 0 + 23 -153.5992906228 -0.0000130094 0.0016534904 0.0156250000 1 + 24 -153.5993023195 -0.0000116967 0.0015306293 0.0078125000 0 + 25 -153.5993129033 -0.0000105837 0.0014194734 0.0039062500 1 + 26 -153.5993223774 -0.0000094742 0.0013198331 0.0019531250 0 + 27 -153.5993307719 -0.0000083945 0.0012295939 0.0009765625 1 + 28 -153.5993381618 -0.0000073899 0.0011470981 0.0004882812 0 + 29 -153.5993446436 -0.0000064818 0.0010709825 0.0002441406 1 + 30 -153.5993503179 -0.0000056743 0.0010003863 0.0001220703 0 + 31 -153.5993552801 -0.0000049622 0.0009346637 0.0000610352 1 + 32 -153.5993894981 -0.0000342180 0.0000435085 0.0000305176 2 + 33 -153.5993895029 -0.0000000048 0.0000506611 0.5000000000 0 + 34 -153.5993895056 -0.0000000027 0.0000267894 0.2500000000 1 + 35 -153.5993895072 -0.0000000016 0.0000193202 0.1250000000 0 + 36 -153.5993895082 -0.0000000010 0.0000129005 0.0625000000 1 + 37 -153.5993895089 -0.0000000007 0.0000117690 0.0312500000 0 + 38 -153.5993895095 -0.0000000006 0.0000107262 0.0156250000 1 + 39 -153.5993895100 -0.0000000005 0.0000098282 0.0078125000 0 + 40 -153.5993895104 -0.0000000004 0.0000090625 0.0039062500 1 + 41 -153.5993895108 -0.0000000004 0.0000083993 0.0019531250 0 + 42 -153.5993895111 -0.0000000003 0.0000078109 0.0009765625 1 + 43 -153.5993895114 -0.0000000003 0.0000072789 0.0004882812 0 + 44 -153.5993895117 -0.0000000003 0.0000067912 0.0002441406 1 + 45 -153.5993895119 -0.0000000002 0.0000063403 0.0001220703 0 + 46 -153.5993895121 -0.0000000002 0.0000059216 0.0000610352 1 + 47 -153.5993895123 -0.0000000002 0.0000055315 0.0000305176 0 + 48 -153.5993895124 -0.0000000002 0.0000051677 0.0000152588 1 + 49 -153.5993895126 -0.0000000001 0.0000048281 0.0000076294 0 + 50 -153.5993895127 -0.0000000001 0.0000045109 0.0000038147 1 + 51 -153.5993895128 -0.0000000001 0.0000042147 0.0000019073 0 + 52 -153.5993895129 -0.0000000001 0.0000039379 0.0000009537 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107368 GB ] [ VIRT MEM : 5.381973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.521629 s ] [ CPU TIME: 669.134990 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2582129810 + 2 -11.2574245639 + 3 -11.2571932160 + 4 -11.2564069033 + 5 -1.1810993645 + 6 -0.8822357910 + 7 -0.8765085874 + 8 -0.7110169946 + 9 -0.7097069757 + 10 -0.5532126790 + 11 -0.5256075273 + 12 -0.5186928092 + 13 -0.4774933842 + 14 -0.2324523135 + 15 0.0308223274 + 16 0.0808021383 + 17 0.0855869639 + 18 0.0859007796 + 19 0.1015334131 + 20 0.1321082632 + 21 0.1395712691 + 22 0.1621307535 + 23 0.1688031825 + 24 0.1697767927 + 25 0.1699055327 + 26 0.1750246992 + 27 0.1806473526 + 28 0.2192981037 + 29 0.2496253766 + 30 0.2519490136 + 31 0.2897502635 + 32 0.3032290963 + 33 0.3457430699 + 34 0.3823558673 + 35 0.3908671034 + 36 0.4019257754 + 37 0.4489032315 + 38 0.4577708514 + 39 0.5239539216 + 40 0.7807133618 + 41 0.8095481360 + 42 0.8798444012 + 43 0.9198551773 + 44 0.9369595126 + 45 0.9396366953 + 46 0.9506154713 + 47 0.9540462886 + 48 0.9938006760 + 49 1.0279730232 + 50 1.0860991246 + 51 1.1282350615 + 52 1.1331850626 + 53 1.1544277187 + 54 1.2354162383 + 55 1.2492301154 + 56 1.2615740014 + 57 1.4862947661 + 58 1.4884987882 + 59 1.4897282261 + 60 1.5624843882 + 61 1.5828334402 + 62 1.8064649239 + 63 1.8095000149 + 64 1.8900276395 + 65 1.9029418510 + 66 2.1567140501 + 67 2.2903174590 + 68 2.2934629434 + 69 2.2966236169 + 70 2.4888396373 + 71 2.4947238048 + 72 2.6322453612 + 73 2.7388078729 + 74 2.7476784242 + 75 2.7483539892 + 76 2.9866339096 + 77 2.9898933050 + 78 2.9938804772 + 79 3.2835795787 + 80 3.4109894432 +======== ================ + + +.. >>>>> [ RES MEM : 0.107693 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.525152 s ] [ CPU TIME: 669.370688 s ] <<<<< .. + +* SCF energy -153.5993895128690 + +.. >>>>> [ RES MEM : 0.107803 GB ] [ VIRT MEM : 5.556297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.626392 s ] [ CPU TIME: 676.091915 s ] <<<<< .. + +Wall time: 0:00:13 + diff --git a/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fci.out new file mode 100644 index 0000000..e1dda2f --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.fci.out @@ -0,0 +1,5429 @@ +Date: 17/03/2021 09:02:06 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.54:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.011967 s ] [ CPU TIME: 2.918293 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023113 s ] [ CPU TIME: 3.663130 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055088 s ] [ CPU TIME: 5.862508 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056711 s ] [ CPU TIME: 5.973975 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062709 s ] [ CPU TIME: 6.352107 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065605 s ] [ CPU TIME: 6.540861 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069946 s ] [ CPU TIME: 6.789376 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073863 s ] [ CPU TIME: 7.017322 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077709 s ] [ CPU TIME: 7.274167 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078674 s ] [ CPU TIME: 7.340524 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021980 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152100 s ] [ CPU TIME: 11.144233 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155179 s ] [ CPU TIME: 11.345315 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158351 s ] [ CPU TIME: 11.552311 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022152 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160935 s ] [ CPU TIME: 11.720190 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 431.024634000000 s + wall time : 7.42402696609497 s ( x 58.0580641703567 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.253811 GB ] [ VIRT MEM : 5.398899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.539009 s ] [ CPU TIME: 438.902285 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 3.676471 % in 4.96742296218872 s 304.694988250732 MB + 75.73529 % in 7.41774010658264 s 354.363681793213 MB + Molecular integrals provided: + Size of MO map 353.918697357178 MB + Number of MO integrals: 18465381 + cpu time : 534.920354000000 s + wall time : 9.49024510383606 s ( x 56.3652833143139 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169258 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.995209 s ] [ CPU TIME: 973.435700 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169258 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.996561 s ] [ CPU TIME: 973.529490 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.170742 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.000375 s ] [ CPU TIME: 973.793573 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.170742 GB ] [ VIRT MEM : 6.370121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.000967 s ] [ CPU TIME: 973.834858 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.173759 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.008124 s ] [ CPU TIME: 974.332279 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.173889 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.034023 s ] [ CPU TIME: 976.094310 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.173889 GB ] [ VIRT MEM : 6.373108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.034712 s ] [ CPU TIME: 976.143371 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.174137 GB ] [ VIRT MEM : 6.376095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.035932 s ] [ CPU TIME: 976.220661 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.038058 s ] [ CPU TIME: 976.364730 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.038725 s ] [ CPU TIME: 976.412287 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.039894 s ] [ CPU TIME: 976.492843 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.182327 GB ] [ VIRT MEM : 6.384895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.040476 s ] [ CPU TIME: 976.535121 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.087849 GB ] [ VIRT MEM : 8.292130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.201959 s ] [ CPU TIME: 1042.995949 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.087849 GB ] [ VIRT MEM : 8.292130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.203899 s ] [ CPU TIME: 1043.000558 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.222402 s ] [ CPU TIME: 1044.156725 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.223327 s ] [ CPU TIME: 1044.218335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089695 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.229614 s ] [ CPU TIME: 1044.626547 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.231149 s ] [ CPU TIME: 1044.731207 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.238921 s ] [ CPU TIME: 1045.257712 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.239534 s ] [ CPU TIME: 1045.300746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.240383 s ] [ CPU TIME: 1045.358317 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.241218 s ] [ CPU TIME: 1045.414464 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.241487 s ] [ CPU TIME: 1045.433580 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089859 GB ] [ VIRT MEM : 8.358349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.242314 s ] [ CPU TIME: 1045.489571 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.095737 GB ] [ VIRT MEM : 8.366745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.251183 s ] [ CPU TIME: 1046.097404 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.095737 GB ] [ VIRT MEM : 8.366745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.251802 s ] [ CPU TIME: 1046.140622 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.095966 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.252813 s ] [ CPU TIME: 1046.194119 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.095966 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.253877 s ] [ CPU TIME: 1046.266399 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.096203 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.256560 s ] [ CPU TIME: 1046.452867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.368244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.257059 s ] [ CPU TIME: 1046.487817 s ] <<<<< .. + +* Energy of state 1 -153.6042928164609 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.260437 s ] [ CPU TIME: 1046.722673 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.096375 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.261273 s ] [ CPU TIME: 1046.780860 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.262613 s ] [ CPU TIME: 1046.874151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.262974 s ] [ CPU TIME: 1046.899431 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.096611 GB ] [ VIRT MEM : 8.374428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.263249 s ] [ CPU TIME: 1046.919041 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6042928164609 +* PT2 Energy denominator 99.44981960704467 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.099125 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.291741 s ] [ CPU TIME: 1048.251714 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.099583 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.224717 s ] [ CPU TIME: 1061.935506 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.099583 GB ] [ VIRT MEM : 8.386551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.230966 s ] [ CPU TIME: 1062.373535 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 3.099770 GB ] [ VIRT MEM : 8.386559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.307459 s ] [ CPU TIME: 1067.777284 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.3752943182794646E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.60429282 99.44981961 +# Excit. (au) 0.00000000 253.05411242 +# Excit. (eV) 0.00000000 6885.95582487 +# PT2 -0.62459068 0.00000000 0.00000000 0.00000000 +# rPT2 -0.47711026 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.22888349 0.00000000 99.44981961 0.00000000 +# E+rPT2 -154.08140308 0.00000000 99.44981961 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.67870310 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6902.95180954 0.00000000 +# ============ ============================= ============================= + + N_det = 5 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.604292816461 + Variance = 1.61177584004640 + PT norm = 0.555978251510323 + PT2 = -0.624590677696844 + rPT2 = -0.477110259024731 + E+PT2 = -154.228883494158 +/- 0.000000000000000E+000 + E+rPT2 = -154.081403075486 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 99.4498196070447 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 + E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 253.054112423506 6885.95582487016 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.678703101202 6902.95180953943 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.531222682530 6898.93866137012 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.099770 GB ] [ VIRT MEM : 8.386559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.309273 s ] [ CPU TIME: 1067.905882 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.126421310950 + Vee = 149.613518118461 + Vecp = 0.000000000000000E+000 + T = 153.458790768984 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.339089 s ] [ CPU TIME: 1070.000375 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.342565 s ] [ CPU TIME: 1070.234496 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.129471 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.345822 s ] [ CPU TIME: 1070.458127 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.129707 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.368746 s ] [ CPU TIME: 1072.053476 s ] <<<<< .. + +* Energy of state 1 -153.6177995033882 +* S^2 of state 1 0.4425115247837267E-26 +* Energy of state 2 -153.0423708202827 +* S^2 of state 2 0.2131502165907174E-25 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2674125 + +.. >>>>> [ RES MEM : 3.129868 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.418167 s ] [ CPU TIME: 1075.538286 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.129868 GB ] [ VIRT MEM : 8.421749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.418449 s ] [ CPU TIME: 1075.559039 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6177995033882 +* PT2 Energy denominator -153.0423708202827 + +.. >>>>> [ RES MEM : 3.134144 GB ] [ VIRT MEM : 8.426235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.426288 s ] [ CPU TIME: 1076.113691 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.134144 GB ] [ VIRT MEM : 8.426235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.426562 s ] [ CPU TIME: 1076.133746 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1767152678221464E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.2161405892 0.00 1.5910630267 0.2800772669 0.4399 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.136349 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.885345 s ] [ CPU TIME: 1091.695649 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.136349 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.885612 s ] [ CPU TIME: 1091.698310 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1767152678221464E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -153.8631696427 0.00 1.7890964854 2.7865140808 0.4432 +========== ================= =========== =============== =============== ================= + n_d = 7 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2674125 + +.. >>>>> [ RES MEM : 3.136395 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.347175 s ] [ CPU TIME: 1107.384816 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.136395 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.347450 s ] [ CPU TIME: 1107.405446 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.1337063 +* Correlation ratio 0.2808437465501514E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.61779950 -153.04237082 +# Excit. (au) 0.00000000 0.57542868 +# Excit. (eV) 0.00000000 15.65821813 +# PT2 -0.59834109 0.00000000 -0.82079882 0.00000000 +# rPT2 -0.46742576 0.00000000 -0.21676899 0.00000000 +# +# E+PT2 -154.21614059 0.00000000 -153.86316964 0.00000000 +# E+rPT2 -154.08522526 0.00000000 -153.25913981 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35297095 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.60483243 0.00000000 +# ============ ============================= ============================= + + N_det = 5 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 4.425115247837267E-027 + E = -153.617799503388 + Variance = 1.59106302666148 + PT norm = 0.529223267570346 + PT2 = -0.598341085777198 + rPT2 = -0.467425757203339 + E+PT2 = -154.216140589165 +/- 0.000000000000000E+000 + E+rPT2 = -154.085225260592 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.131502165907174E-026 + E = -153.042370820283 + Variance = 1.78909648544983 + PT norm = 1.66928550009647 + PT2 = -0.820798822407220 + rPT2 = -0.216768987222886 + E+PT2 = -153.863169642690 +/- 0.000000000000000E+000 + E+rPT2 = -153.259139807506 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.575428683105486 15.6582181347689 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.352970946475463 9.60483242740171 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.826085453085938 22.4789389235361 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.084149173658 + Vee = 149.552205739253 + Vecp = 0.000000000000000E+000 + T = 153.464324323973 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.202136048535 + Vee = 148.069412865241 + Vecp = 0.000000000000000E+000 + T = 153.640532755966 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4771 -154.26970432 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 99.44981961 253.71952393 6904.06260117 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.136414 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.404568 s ] [ CPU TIME: 1111.420823 s ] <<<<< .. + +* Energy of state 1 -153.6198423947213 +* S^2 of state 1 0.6011514528236719E-26 +* Energy of state 2 -153.1101789778128 +* S^2 of state 2 0.6153115060723891E-26 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3774428 + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.501002 s ] [ CPU TIME: 1118.226907 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.501282 s ] [ CPU TIME: 1118.247303 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6198423947213 +* PT2 Energy denominator -153.1101789778128 + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.505203 s ] [ CPU TIME: 1118.524584 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.505476 s ] [ CPU TIME: 1118.544459 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1771538492292166E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2149245757 0.00 1.5885579452 0.2791103803 0.4494 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.971693 s ] [ CPU TIME: 1135.289838 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.136585 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.971912 s ] [ CPU TIME: 1135.293401 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1771538492292166E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -153.9799096938 0.00 1.7627002290 4.1424792607 0.4802 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3774428 + +.. >>>>> [ RES MEM : 3.136612 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.469664 s ] [ CPU TIME: 1152.530498 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.136612 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.469951 s ] [ CPU TIME: 1152.550851 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.3774428 +* Correlation ratio 0.3234233947944488E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.61984239 -153.11017898 +# Excit. (au) 0.00000000 0.50966342 +# Excit. (eV) 0.00000000 13.86865339 +# PT2 -0.59508218 0.00000000 -0.86973072 0.00000000 +# rPT2 -0.46523130 0.00000000 -0.16912673 0.00000000 +# +# E+PT2 -154.21492458 0.00000000 -153.97990969 0.00000000 +# E+rPT2 -154.08507369 0.00000000 -153.27930571 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.23501488 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6.39508317 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 6 + + * State 1 + < S^2 > = 6.011514528236719E-027 + E = -153.619842394721 + Variance = 1.58855794523028 + PT norm = 0.528308981819687 + PT2 = -0.595082181013896 + rPT2 = -0.465231296839021 + E+PT2 = -154.214924575735 +/- 0.000000000000000E+000 + E+rPT2 = -154.085073691560 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.153115060723891E-027 + E = -153.110178977813 + Variance = 1.76270022904838 + PT norm = 2.03530814882121 + PT2 = -0.869730716037147 + rPT2 = -0.169126732837005 + E+PT2 = -153.979909693850 +/- 0.000000000000000E+000 + E+rPT2 = -153.279305710650 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.509663416908495 13.8686533910614 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.235014881885244 6.39508316758952 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.805767980910503 21.9260721294216 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.080130682587 + Vee = 149.544794518353 + Vecp = 0.000000000000000E+000 + T = 153.465674162468 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.310460037717 + Vee = 147.287216052957 + Vecp = 0.000000000000000E+000 + T = 153.463245399903 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4674 -154.05294066 + -0.4771 -154.24128929 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2168 -153.35089328 0.70204738 19.10368974 + 0.0000 92.08037178 246.32166107 6702.75642076 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.136898 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.512749 s ] [ CPU TIME: 1155.457895 s ] <<<<< .. + +* Energy of state 1 -153.6212787610437 +* S^2 of state 1 0.5640158257103931E-26 +* Energy of state 2 -153.2182905458035 +* S^2 of state 2 0.1758465621046261E-24 +* Saved determinants 15 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6279107 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.572895 s ] [ CPU TIME: 1159.627670 s ] <<<<< .. + +* Number of generators 15 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.573168 s ] [ CPU TIME: 1159.648173 s ] <<<<< .. + +* Number of selectors 15 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6212787610437 +* PT2 Energy denominator -153.2182905458035 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.576997 s ] [ CPU TIME: 1159.914761 s ] <<<<< .. + +* Number of generators 15 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.577311 s ] [ CPU TIME: 1159.937152 s ] <<<<< .. + +* Number of selectors 15 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 15 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1778139565140009E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 14 -154.2163867067 0.00 1.5899004420 0.2792780686 0.4622 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.056385 s ] [ CPU TIME: 1177.870631 s ] <<<<< .. + +* Number of generators 15 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.056601 s ] [ CPU TIME: 1177.875293 s ] <<<<< .. + +* Number of selectors 15 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 15 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1778139565140009E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 12 -153.8580808269 0.00 1.6445166682 0.9508862903 0.4579 +========== ================= =========== =============== =============== ================= + n_d = 21 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6279107 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.532404 s ] [ CPU TIME: 1196.271805 s ] <<<<< .. + +* Number of generators 15 + +.. >>>>> [ RES MEM : 3.136993 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.532678 s ] [ CPU TIME: 1196.291483 s ] <<<<< .. + +* Number of selectors 15 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.6285398 +* Correlation ratio 0.3522765661038026E-01 + +Summary at N_det = 15 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.62127876 -153.21829055 +# Excit. (au) 0.00000000 0.40298822 +# Excit. (eV) 0.00000000 10.96587217 +# PT2 -0.59510795 0.00000000 -0.63979028 0.00000000 +# rPT2 -0.46519045 0.00000000 -0.32794852 0.00000000 +# +# E+PT2 -154.21638671 0.00000000 -153.85808083 0.00000000 +# E+rPT2 -154.08646922 0.00000000 -153.54623907 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.35830588 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 9.75000342 0.00000000 +# ============ ============================= ============================= + + N_det = 15 + N_states = 2 + N_sop = 10 + + * State 1 + < S^2 > = 5.640158257103931E-027 + E = -153.621278761044 + Variance = 1.58990044195851 + PT norm = 0.528467660842534 + PT2 = -0.595107945691225 + rPT2 = -0.465190454146364 + E+PT2 = -154.216386706735 +/- 0.000000000000000E+000 + E+rPT2 = -154.086469215190 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.758465621046261E-025 + E = -153.218290545803 + Variance = 1.64451666823765 + PT norm = 0.975133985813918 + PT2 = -0.639790281082990 + rPT2 = -0.327948524866666 + E+PT2 = -153.858080826886 +/- 0.000000000000000E+000 + E+rPT2 = -153.546239070670 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.402988215240242 10.9658721666750 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.358305879848477 9.75000341546976 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.540230144519938 14.7004167401232 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.066536652832 + Vee = 149.531770995190 + Vecp = 0.000000000000000E+000 + T = 153.463667289553 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.823910494674 + Vee = 147.591706454098 + Vecp = 0.000000000000000E+000 + T = 153.564093887728 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4652 -169.98121633 + -0.4674 -154.20452297 + -0.4771 -154.25845791 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1691 -152.99505273 16.98616359 462.21723488 + -0.2168 -152.92361536 1.28090761 34.85528495 + 0.0000 54.34467956 208.60313746 5676.38271408 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.137039 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.674479 s ] [ CPU TIME: 1205.980514 s ] <<<<< .. + +* Energy of state 1 -153.6275203323563 +* S^2 of state 1 0.3442425108282472E-18 +* Energy of state 2 -153.2595874316460 +* S^2 of state 2 0.3181318258575297E-25 +* Saved determinants 30 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8325350 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.753650 s ] [ CPU TIME: 1211.442077 s ] <<<<< .. + +* Number of generators 30 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.753992 s ] [ CPU TIME: 1211.466710 s ] <<<<< .. + +* Number of selectors 30 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6275203323563 +* PT2 Energy denominator -153.2595874316460 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.757955 s ] [ CPU TIME: 1211.747097 s ] <<<<< .. + +* Number of generators 30 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.758230 s ] [ CPU TIME: 1211.767167 s ] <<<<< .. + +* Number of selectors 30 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 30 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1794619895517826E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 29 -154.2121197852 0.00 1.5806086828 0.2683597586 0.5949 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.370886 s ] [ CPU TIME: 1238.645583 s ] <<<<< .. + +* Number of generators 30 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.371116 s ] [ CPU TIME: 1238.653321 s ] <<<<< .. + +* Number of selectors 30 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 30 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1794619895517826E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 26 -153.8177241029 0.00 1.6126272309 0.9007984434 0.5883 +========== ================= =========== =============== =============== ================= + n_d = 42 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8325350 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.995334 s ] [ CPU TIME: 1266.475760 s ] <<<<< .. + +* Number of generators 30 + +.. >>>>> [ RES MEM : 3.137043 GB ] [ VIRT MEM : 8.427891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.995605 s ] [ CPU TIME: 1266.494119 s ] <<<<< .. + +* Number of selectors 30 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8325350 +* Correlation ratio 0.4797712294576525E-01 + +Summary at N_det = 30 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.62752033 -153.25958743 +# Excit. (au) 0.00000000 0.36793290 +# Excit. (eV) 0.00000000 10.01196810 +# PT2 -0.58459945 0.00000000 -0.55813667 0.00000000 +# rPT2 -0.46090981 0.00000000 -0.29363275 0.00000000 +# +# E+PT2 -154.21211979 0.00000000 -153.81772410 0.00000000 +# E+rPT2 -154.08843014 0.00000000 -153.55322018 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.39439568 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 10.73205734 0.00000000 +# ============ ============================= ============================= + + N_det = 30 + N_states = 2 + N_sop = 17 + + * State 1 + < S^2 > = 3.442425108282472E-019 + E = -153.627520332356 + Variance = 1.58060868277169 + PT norm = 0.518034514849647 + PT2 = -0.584599452832449 + rPT2 = -0.460909808025611 + E+PT2 = -154.212119785189 +/- 0.000000000000000E+000 + E+rPT2 = -154.088430140382 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.181318258575297E-026 + E = -153.259587431646 + Variance = 1.61262723091068 + PT norm = 0.949104021392091 + PT2 = -0.558136671246365 + rPT2 = -0.293632748478774 + E+PT2 = -153.817724102892 +/- 0.000000000000000E+000 + E+rPT2 = -153.553220180125 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.367932900710258 10.0119680986138 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.394395682296341 10.7320573445850 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.535209960257077 14.5638105149340 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.097815693645 + Vee = 149.542817086139 + Vecp = 0.000000000000000E+000 + T = 153.477658668105 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.910355325409 + Vee = 147.649724750105 + Vecp = 0.000000000000000E+000 + T = 153.551223536613 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4652 -154.29956875 + -0.4652 -154.37439186 + -0.4674 -154.32724027 + -0.4771 -154.27837774 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3279 -153.61295604 0.68661271 18.68369073 + -0.1691 -152.97992628 1.39446558 37.94535586 + -0.2168 -152.88582198 1.44141829 39.22300482 + 0.0000 51.96283353 206.24121127 5612.11140361 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.139435 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.056480 s ] [ CPU TIME: 1270.564775 s ] <<<<< .. + +* Energy of state 1 -153.6362650398679 +* S^2 of state 1 -0.2558111418009164E-18 +* Energy of state 2 -153.2707933023999 +* S^2 of state 2 -0.2885178606582536E-19 +* Saved determinants 70 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 38 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8131354 + +.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.116446 s ] [ CPU TIME: 1274.667425 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.116720 s ] [ CPU TIME: 1274.687508 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6362650398679 +* PT2 Energy denominator -153.2707933023999 + +.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.120726 s ] [ CPU TIME: 1274.970389 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 3.139603 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.121004 s ] [ CPU TIME: 1274.990447 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 70 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1838567443192005E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 69 -154.2063352827 0.00 1.5646586873 0.2542799402 0.9170 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.071460 s ] [ CPU TIME: 1333.515479 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.071736 s ] [ CPU TIME: 1333.534908 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 70 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1838567443192005E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 65 -153.8080251361 0.00 1.6113610635 1.2008897309 0.8344 +========== ================= =========== =============== =============== ================= + n_d = 98 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8131354 + +.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.924553 s ] [ CPU TIME: 1388.174516 s ] <<<<< .. + +* Number of generators 70 + +.. >>>>> [ RES MEM : 3.141273 GB ] [ VIRT MEM : 8.439751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.924825 s ] [ CPU TIME: 1388.193690 s ] <<<<< .. + +* Number of selectors 70 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8131354 +* Correlation ratio 0.6572260729760693E-01 + +Summary at N_det = 70 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.63626504 -153.27079330 +# Excit. (au) 0.00000000 0.36547174 +# Excit. (eV) 0.00000000 9.94499641 +# PT2 -0.57007024 0.00000000 -0.53723183 0.00000000 +# rPT2 -0.45450001 0.00000000 -0.24409757 0.00000000 +# +# E+PT2 -154.20633528 0.00000000 -153.80802514 0.00000000 +# E+rPT2 -154.09076505 0.00000000 -153.51489087 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.39831015 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 10.83857539 0.00000000 +# ============ ============================= ============================= + + N_det = 70 + N_states = 2 + N_sop = 28 + + * State 1 + < S^2 > = -2.558111418009164E-019 + E = -153.636265039868 + Variance = 1.56465868727867 + PT norm = 0.504261777488912 + PT2 = -0.570070242829614 + rPT2 = -0.454500007966504 + E+PT2 = -154.206335282698 +/- 0.000000000000000E+000 + E+rPT2 = -154.090765047834 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.885178606582536E-020 + E = -153.270793302400 + Variance = 1.61136106349944 + PT norm = 1.09585114450292 + PT2 = -0.537231833686539 + rPT2 = -0.244097569333840 + E+PT2 = -153.808025136086 +/- 0.000000000000000E+000 + E+rPT2 = -153.514890871734 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.365471737468027 9.94499640943048 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.398310146611102 10.8385753856922 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.575874176100712 15.6703406213629 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.093724301038 + Vee = 149.524552112982 + Vecp = 0.000000000000000E+000 + T = 153.483087541144 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.242453706573 + Vee = 147.887585869728 + Vecp = 0.000000000000000E+000 + T = 153.634254927401 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4609 -154.25632645 + -0.4652 -154.27212254 + -0.4652 -154.30514263 + -0.4674 -154.29781292 + -0.4771 -154.28205751 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2936 -153.32601317 0.93031328 25.31512366 + -0.3279 -153.42207723 0.85004531 23.13092014 + -0.1691 -153.02666421 1.27847843 34.78918356 + -0.2168 -152.92221923 1.37559369 37.43182541 + 0.0000 50.92977585 205.21183336 5584.10059313 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.153114 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.981276 s ] [ CPU TIME: 1392.012648 s ] <<<<< .. + +* Energy of state 1 -153.6506364723281 +* S^2 of state 1 -0.1032670980682149E-20 +* Energy of state 2 -153.2834133551609 +* S^2 of state 2 -0.2624277493026123E-19 +* Saved determinants 161 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 83 +* Number of unique alpha determinants 83 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8358294 + +.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.175621 s ] [ CPU TIME: 1405.459962 s ] <<<<< .. + +* Number of generators 161 + +.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.175913 s ] [ CPU TIME: 1405.480943 s ] <<<<< .. + +* Number of selectors 161 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6506364723281 +* PT2 Energy denominator -153.2834133551609 + +.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.180250 s ] [ CPU TIME: 1405.783424 s ] <<<<< .. + +* Number of generators 161 + +.. >>>>> [ RES MEM : 3.153168 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.180526 s ] [ CPU TIME: 1405.803145 s ] <<<<< .. + +* Number of selectors 161 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 161 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1938571956008673E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1095942607 0.106 1.4210707265 0.1820948125 1.1003 + 158 -154.1980012743 0.00 1.5366937948 0.2354014250 1.5240 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.153400 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.724189 s ] [ CPU TIME: 1505.719933 s ] <<<<< .. + +* Number of generators 161 + +.. >>>>> [ RES MEM : 3.153400 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.724555 s ] [ CPU TIME: 1505.742852 s ] <<<<< .. + +* Number of selectors 161 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 161 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1938571956008673E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.6935772199 0.495E-01 1.5718583966 4.7132776058 1.0612 + 154 -153.7893610311 0.00 1.6043685608 1.8045444778 1.4818 +========== ================= =========== =============== =============== ================= + n_d = 227 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1251252 + # Total weight 3.375000 0.8358294 + +.. >>>>> [ RES MEM : 3.153404 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.238779 s ] [ CPU TIME: 1604.151921 s ] <<<<< .. + +* Number of generators 161 + +.. >>>>> [ RES MEM : 3.153404 GB ] [ VIRT MEM : 8.463303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.239053 s ] [ CPU TIME: 1604.170151 s ] <<<<< .. + +* Number of selectors 161 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.8349927 +* Correlation ratio 0.9469290613064374E-01 + +Summary at N_det = 161 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.65063647 -153.28341336 +# Excit. (au) 0.00000000 0.36722312 +# Excit. (eV) 0.00000000 9.99265390 +# PT2 -0.54736480 0.00000000 -0.50594768 0.00000000 +# rPT2 -0.44306635 0.00000000 -0.18040280 0.00000000 +# +# E+PT2 -154.19800127 0.00000000 -153.78936103 0.00000000 +# E+rPT2 -154.09370282 0.00000000 -153.46381615 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.40864024 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 11.11967174 0.00000000 +# ============ ============================= ============================= + + N_det = 161 + N_states = 2 + N_sop = 57 + + * State 1 + < S^2 > = -1.032670980682149E-021 + E = -153.650636472328 + Variance = 1.53669379475521 + PT norm = 0.485181847393383 + PT2 = -0.547364801983187 + rPT2 = -0.443066351461785 + E+PT2 = -154.198001274311 +/- 0.000000000000000E+000 + E+rPT2 = -154.093702823790 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.624277493026123E-020 + E = -153.283413355161 + Variance = 1.60436856076702 + PT norm = 1.34333334573698 + PT2 = -0.505947675895791 + rPT2 = -0.180402799779551 + E+PT2 = -153.789361031057 +/- 0.000000000000000E+000 + E+rPT2 = -153.463816154940 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.367223117167242 9.99265389709535 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.408640243254638 11.1196717428025 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.629886668849480 17.1400959851354 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.073921611242 + Vee = 149.482840677126 + Vecp = 0.000000000000000E+000 + T = 153.490624854743 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.645481793936 + Vee = 148.169303564825 + Vecp = 0.000000000000000E+000 + T = 153.742945266906 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4545 -154.20754477 + -0.4609 -154.22272862 + -0.4652 -154.23617040 + -0.4652 -154.25327464 + -0.4674 -154.25497071 + -0.4771 -154.25939166 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2441 -153.31915715 0.88838762 24.17426778 + -0.2936 -153.32149749 0.90123113 24.52375771 + -0.3279 -153.36136085 0.87480955 23.80478956 + -0.1691 -153.15161368 1.10166097 29.97773349 + -0.2168 -153.07490735 1.18006336 32.11117205 + 0.0000 37.14951296 191.40890462 5208.50362431 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.225037 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.374670 s ] [ CPU TIME: 1613.542890 s ] <<<<< .. + +* Energy of state 1 -153.6707322317996 +* S^2 of state 1 0.4715806492219709E-18 +* Energy of state 2 -153.2950318664556 +* S^2 of state 2 -0.9503005926578809E-18 +* Saved determinants 351 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 158 +* Number of unique alpha determinants 158 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.8387614 + +.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.446603 s ] [ CPU TIME: 1618.423287 s ] <<<<< .. + +* Number of generators 351 + +.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.446896 s ] [ CPU TIME: 1618.444232 s ] <<<<< .. + +* Number of selectors 351 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6707322317996 +* PT2 Energy denominator -153.2950318664556 + +.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.451686 s ] [ CPU TIME: 1618.783332 s ] <<<<< .. + +* Number of generators 351 + +.. >>>>> [ RES MEM : 3.225285 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.451981 s ] [ CPU TIME: 1618.804463 s ] <<<<< .. + +* Number of selectors 351 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 351 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2147367510944605E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0978133568 0.108 1.3889881500 0.1620587699 1.4855 + 288 -154.1872820654 0.228E-02 1.4958139118 0.2128100600 2.5013 + 344 -154.1886712195 0.00 1.4966313498 0.2136396581 2.7481 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.227310 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.218882 s ] [ CPU TIME: 1807.385760 s ] <<<<< .. + +* Number of generators 351 + +.. >>>>> [ RES MEM : 3.227310 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.219165 s ] [ CPU TIME: 1807.404902 s ] <<<<< .. + +* Number of selectors 351 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 351 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2147367510944605E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9227884062 0.335 1.5286105532 5.7307813776 1.3467 + 275 -153.8507566126 0.132E-01 1.5822481048 1.7629149045 2.3606 + 343 -153.8750184739 0.00 1.5952568063 2.1838403430 2.7231 +========== ================= =========== =============== =============== ================= + n_d = 496 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.8387614 + +.. >>>>> [ RES MEM : 3.227318 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.962273 s ] [ CPU TIME: 1996.949242 s ] <<<<< .. + +* Number of generators 351 + +.. >>>>> [ RES MEM : 3.227318 GB ] [ VIRT MEM : 8.533867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.962545 s ] [ CPU TIME: 1996.968126 s ] <<<<< .. + +* Number of selectors 351 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.8387614 +* Correlation ratio 0.1347096796889487 + +Summary at N_det = 351 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67073223 -153.29503187 +# Excit. (au) 0.00000000 0.37570037 +# Excit. (eV) 0.00000000 10.22333166 +# PT2 -0.51793899 0.00000000 -0.57998661 0.00000000 +# rPT2 -0.42676505 0.00000000 -0.18216573 0.00000000 +# +# E+PT2 -154.18867122 0.00000000 -153.87501847 0.00000000 +# E+rPT2 -154.09749728 0.00000000 -153.47719760 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.31365275 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 8.53492927 0.00000000 +# ============ ============================= ============================= + + N_det = 351 + N_states = 2 + N_sop = 119 + + * State 1 + < S^2 > = 4.715806492219709E-019 + E = -153.670732231800 + Variance = 1.49663134979088 + PT norm = 0.462211702728094 + PT2 = -0.517938987650839 + rPT2 = -0.426765048568973 + E+PT2 = -154.188671219450 +/- 0.000000000000000E+000 + E+rPT2 = -154.097497280369 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -9.503005926578809E-019 + E = -153.295031866456 + Variance = 1.59525680625070 + PT norm = 1.47778223803296 + PT2 = -0.579986607466609 + rPT2 = -0.182165732252701 + E+PT2 = -153.875018473922 +/- 0.000000000000000E+000 + E+rPT2 = -153.477197598708 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.375700365344017 10.2233316596604 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.313652745528246 8.53492926620434 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.620299681660271 16.8792206741347 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.054725399377 + Vee = 149.433314016856 + Vecp = 0.000000000000000E+000 + T = 153.500859543678 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.869621558764 + Vee = 148.318953819458 + Vecp = 0.000000000000000E+000 + T = 153.805816265806 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4431 -154.19683544 + -0.4545 -154.20084262 + -0.4609 -154.20882849 + -0.4652 -154.21719270 + -0.4652 -154.22711657 + -0.4674 -154.22970587 + -0.4771 -154.23607909 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1804 -152.09447844 2.10235700 57.20807018 + -0.2441 -153.34158916 0.85925346 23.38148673 + -0.2936 -153.33720224 0.87162626 23.71816780 + -0.3279 -153.36756890 0.84962380 23.11945018 + -0.1691 -153.21150155 1.01561502 27.63630313 + -0.2168 -153.15591320 1.07379267 29.21939827 + 0.0000 27.47122047 181.70729956 4944.50940096 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.453601 s ] [ CPU TIME: 2031.309205 s ] <<<<< .. + +* Energy of state 1 -153.6992985152652 +* S^2 of state 1 0.3789087343166697E-18 +* Energy of state 2 -153.3367997333055 +* S^2 of state 2 0.8174124910866185E-19 +* Saved determinants 831 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 313 +* Number of unique alpha determinants 313 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6491143 + +.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.601559 s ] [ CPU TIME: 2041.288639 s ] <<<<< .. + +* Number of generators 831 + +.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.601858 s ] [ CPU TIME: 2041.309656 s ] <<<<< .. + +* Number of selectors 831 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6992985152652 +* PT2 Energy denominator -153.3367997333055 + +.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.606644 s ] [ CPU TIME: 2041.649074 s ] <<<<< .. + +* Number of generators 831 + +.. >>>>> [ RES MEM : 3.627335 GB ] [ VIRT MEM : 9.066807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.606941 s ] [ CPU TIME: 2041.670416 s ] <<<<< .. + +* Number of selectors 831 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 831 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2674842391163111E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0963275898 0.964E-01 1.3408301078 0.1441958566 2.5593 + 424 -154.1777123929 0.187E-02 1.4380384788 0.1880499453 3.6441 + 601 -154.1780437839 0.151E-02 1.4370786410 0.1884118267 4.6534 + 769 -154.1782399547 0.130E-02 1.4360976878 0.1886873150 5.6583 + 821 -154.1786972641 0.00 1.4357760193 0.1890740299 5.9163 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.453793 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.546978 s ] [ CPU TIME: 2453.078129 s ] <<<<< .. + +* Number of generators 831 + +.. >>>>> [ RES MEM : 3.453793 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.547255 s ] [ CPU TIME: 2453.095900 s ] <<<<< .. + +* Number of selectors 831 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 831 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2674842391163111E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.7642390335 0.137 1.4092395318 0.1711174069 1.5494 + 260 -153.8743250728 0.620E-02 1.6031799727 0.6659967286 2.5524 + 412 -153.8729378480 0.506E-02 1.5967011101 0.6451687335 3.5554 + 579 -153.8738142657 0.426E-02 1.5957752721 0.6296663422 4.5572 + 734 -153.8736579728 0.378E-02 1.5934274024 0.6063167521 5.5752 + 820 -153.8732295392 0.00 1.5917303756 0.6102298980 6.0201 +========== ================= =========== =============== =============== ================= + n_d = 1175 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.375000 0.6491143 + +.. >>>>> [ RES MEM : 3.454044 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.650601 s ] [ CPU TIME: 2875.586628 s ] <<<<< .. + +* Number of generators 831 + +.. >>>>> [ RES MEM : 3.454044 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.650908 s ] [ CPU TIME: 2875.607910 s ] <<<<< .. + +* Number of selectors 831 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.291604 0.1708893 + # Total weight 3.291604 0.8874136 +* Correlation ratio 0.1907072857780867 + +Summary at N_det = 831 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69929852 -153.33679973 +# Excit. (au) 0.00000000 0.36249878 +# Excit. (eV) 0.00000000 9.86409814 +# PT2 -0.47939875 0.00000000 -0.53642981 0.00000000 +# rPT2 -0.40316981 0.00000000 -0.33313864 0.00000000 +# +# E+PT2 -154.17869726 0.00000000 -153.87322954 0.00000000 +# E+rPT2 -154.10246832 0.00000000 -153.66993838 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.30546772 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 8.31220342 0.00000000 +# ============ ============================= ============================= + + N_det = 831 + N_states = 2 + N_sop = 251 + + * State 1 + < S^2 > = 3.789087343166697E-019 + E = -153.699298515265 + Variance = 1.43577601932737 + PT norm = 0.434826436485922 + PT2 = -0.479398748787184 + rPT2 = -0.403169808393500 + E+PT2 = -154.178697264052 +/- 0.000000000000000E+000 + E+rPT2 = -154.102468323659 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 8.174124910866185E-020 + E = -153.336799733305 + Variance = 1.59173037557421 + PT norm = 0.781172130861261 + PT2 = -0.536429805893380 + rPT2 = -0.333138644704227 + E+PT2 = -153.873229539199 +/- 0.000000000000000E+000 + E+rPT2 = -153.669938378010 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.362498781959744 9.86409813789761 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.305467724853547 8.31220342210781 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.432529945649009 11.7697439102986 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.137977879479 + Vee = 149.429140154667 + Vecp = 0.000000000000000E+000 + T = 153.559719602502 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.742321959690 + Vee = 147.425841819476 + Vecp = 0.000000000000000E+000 + T = 153.529860799863 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4268 -154.18740811 + -0.4431 -154.19084501 + -0.4545 -154.19410695 + -0.4609 -154.19901479 + -0.4652 -154.20434745 + -0.4652 -154.21043697 + -0.4674 -154.21269891 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1822 -153.24463426 0.94277385 25.65419319 + -0.1804 -153.23227775 0.95856726 26.08395382 + -0.2441 -153.22803782 0.96606912 26.28809014 + -0.2936 -153.25153136 0.94748343 25.78234732 + -0.3279 -153.29942449 0.90492296 24.62421754 + -0.1691 -153.16503683 1.04540014 28.44679784 + -0.2168 -153.09902348 1.11367543 30.30466379 + =========== =================== =================== =================== + +* Number of unique alpha determinants 651 +* Number of unique beta determinants 651 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.717733 s ] [ CPU TIME: 2880.272090 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.718686 s ] [ CPU TIME: 2880.340241 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.719344 s ] [ CPU TIME: 2880.386754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.454636 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.719627 s ] [ CPU TIME: 2880.407326 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2011 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4714727401733398E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6993377017 0.000029 0.211E-01 -153.3368094840 0.000008 0.862E-01 + 2 -153.7401797788 0.000006 0.695E-03 -153.3725386413 0.000038 0.151E+00 + 3 -153.7404915595 0.000001 0.638E-04 -153.3839106948 0.000030 0.318E+00 + 4 -153.7405202326 0.000000 0.587E-06 -153.3876018047 0.000017 0.119E+00 + 5 -153.7405209543 0.000000 0.861E-08 -153.3898414307 0.000009 0.166E-03 + 6 -153.7405209668 0.000000 0.199E-09 -153.3899480999 0.000001 0.103E-04 + 7 -153.7405209670 0.000000 0.402E-11 -153.3899551634 0.000000 0.854E-06 + 8 -153.7405209670 0.000000 0.984E-13 -153.3899557252 0.000000 0.896E-07 + 9 -153.7405209670 0.000000 0.272E-14 -153.3899557957 0.000000 0.615E-08 + 10 -153.7405209670 0.000000 0.789E-16 -153.3899558001 0.000000 0.364E-09 + 11 -153.7405209670 0.000000 0.192E-17 -153.3899558003 -0.000000 0.176E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.457134 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.016007 s ] [ CPU TIME: 2901.396804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.457134 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.016336 s ] [ CPU TIME: 2901.420915 s ] <<<<< .. + +* Energy of state 1 -153.7405209670492 +* S^2 of state 1 0.1777378019189188E-11 +* Energy of state 2 -153.3899558002784 +* S^2 of state 2 -0.3839073119494133E-12 +* Saved determinants 2011 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 3.291604 0.1708893 + # Total weight 3.291604 0.4791826 + +.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.124950 s ] [ CPU TIME: 2907.602221 s ] <<<<< .. + +* Number of generators 2011 + +.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.125231 s ] [ CPU TIME: 2907.622880 s ] <<<<< .. + +* Number of selectors 2011 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7405209670492 +* PT2 Energy denominator -153.3899558002784 + +.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.135689 s ] [ CPU TIME: 2908.360252 s ] <<<<< .. + +* Number of generators 2007 + +.. >>>>> [ RES MEM : 3.457184 GB ] [ VIRT MEM : 8.891582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.135990 s ] [ CPU TIME: 2908.381669 s ] <<<<< .. + +* Number of selectors 2007 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* Number of tasks 2007 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3971674624830485E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1670513890 0.329E-03 1.3380955552 0.1586163962 4.7337 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.693005 s ] [ CPU TIME: 3299.374401 s ] <<<<< .. + +* Number of generators 2010 + +.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.693296 s ] [ CPU TIME: 3299.395632 s ] <<<<< .. + +* Number of selectors 2010 +* Number of comb teeth 10 +* pt2_n_tasks_max 1 +* Number of tasks 2010 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3971555344760418E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9253540469 0.155E-03 1.5921035401 0.6275885434 3.1159 +========== ================= =========== =============== =============== ================= + n_d = 2843 + Using pt2-matching weight in selection + # PT2 weight 3.291604 0.1708893 + # Total weight 3.291604 0.4791826 + +.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.644864 s ] [ CPU TIME: 3576.628377 s ] <<<<< .. + +* Number of generators 2011 + +.. >>>>> [ RES MEM : 3.265400 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.645156 s ] [ CPU TIME: 3576.650219 s ] <<<<< .. + +* Number of selectors 2011 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.746954 0.2730297 + # Total weight 2.746954 0.7655894 +* Correlation ratio 0.2699884349205223 + +Summary at N_det = 2011 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74052097 -153.38995580 +# Excit. (au) 0.00000000 0.35056517 +# Excit. (eV) 0.00000000 9.53936780 +# PT2 -0.42678507 0.00006824 -0.53582681 0.00002147 +# rPT2 -0.36834217 0.00005890 -0.32917931 0.00001319 +# +# E+PT2 -154.16730604 0.00006824 -153.92578261 0.00002147 +# E+rPT2 -154.10886313 0.00005890 -153.71913511 0.00001319 +# Excit. (au) 0.00000000 0.00009651 0.24152343 0.00007154 +# Excit. (eV) 0.00000000 0.00262611 6.57218990 0.00194664 +# ============ ============================= ============================= + + N_det = 2011 + N_states = 2 + N_sop = 535 + + * State 1 + < S^2 > = 1.777378019189188E-012 + E = -153.740520967049 + Variance = 1.33966658156351 + PT norm = 0.398327386798166 + PT2 = -0.426785070095666 + rPT2 = -0.368342167919860 + E+PT2 = -154.167306037145 +/- 6.824121736912991E-005 + E+rPT2 = -154.108863134969 +/- 5.889643220556265E-005 + + * State 2 + < S^2 > = -3.839073119494133E-013 + E = -153.389955800278 + Variance = 1.59309133625891 + PT norm = 0.792316704255822 + PT2 = -0.535826805138669 + rPT2 = -0.329179307218265 + E+PT2 = -153.925782605417 +/- 2.146550510954269E-005 + E+rPT2 = -153.719135107497 +/- 1.318709708675504E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.350565166770792 9.53936780162632 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.241523431727790 6.57218989891476 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.389728027472387 10.6050439377857 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.128076965842 + Vee = 149.353348420106 + Vecp = 0.000000000000000E+000 + T = 153.584387971642 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.326959867109 + Vee = 147.125008816551 + Vecp = 0.000000000000000E+000 + T = 153.362175643235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4032 -154.17649559 + -0.4268 -154.18031945 + -0.4431 -154.18346794 + -0.4545 -154.18626795 + -0.4609 -154.18963373 + -0.4652 -154.19319507 + -0.4652 -154.19706718 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3331 -157.80935106 -3.63285547 -98.85507115 + -0.1822 -153.21353802 0.96678143 26.30747297 + -0.1804 -153.20066266 0.98280528 26.74350440 + -0.2441 -153.18534937 1.00091858 27.23639237 + -0.2936 -153.20015992 0.98947380 26.92496408 + -0.3279 -153.24836473 0.94483034 25.71015305 + -0.1691 -153.12455433 1.07251285 29.18457257 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1330 +* Number of unique beta determinants 1330 + +.. >>>>> [ RES MEM : 3.265766 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.707852 s ] [ CPU TIME: 3580.969998 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4858 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1049629971385002E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7405308071 0.000007 0.260E-01 -153.3899614173 0.000004 0.208E+00 + 2 -153.7976389259 0.000005 0.131E-02 -153.4195688972 0.000003 0.905E-01 + 3 -153.7982043424 0.000001 0.877E-04 -153.4267155168 0.000038 0.536E-01 + 4 -153.7982705464 0.000000 0.191E-05 -153.4274648674 0.000043 0.144E-01 + 5 -153.7982732521 0.000000 0.500E-07 -153.4279047561 0.000013 0.513E-04 + 6 -153.7982733327 0.000000 0.131E-08 -153.4279333772 0.000003 0.367E-05 + 7 -153.7982733347 0.000000 0.344E-10 -153.4279356976 0.000000 0.512E-06 + 8 -153.7982733348 -0.000000 0.820E-12 -153.4279359298 0.000000 0.333E-07 + 9 -153.7982733348 -0.000000 0.181E-13 -153.4279359454 0.000000 0.109E-08 + 10 -153.7982733348 -0.000000 0.432E-15 -153.4279359463 0.000000 0.653E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.272873 GB ] [ VIRT MEM : 8.694191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.832070 s ] [ CPU TIME: 3589.642810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.272873 GB ] [ VIRT MEM : 8.694191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.832388 s ] [ CPU TIME: 3589.665816 s ] <<<<< .. + +* Energy of state 1 -153.7982733347848 +* S^2 of state 1 -0.6215275153149183E-12 +* Energy of state 2 -153.4279359462523 +* S^2 of state 2 0.8014606248122224E-10 +* Saved determinants 4858 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.746954 0.2730297 + # Total weight 2.746954 1.150502 + +.. >>>>> [ RES MEM : 3.270714 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.037414 s ] [ CPU TIME: 3600.217699 s ] <<<<< .. + +* Number of generators 4857 + +.. >>>>> [ RES MEM : 3.270714 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.037720 s ] [ CPU TIME: 3600.239789 s ] <<<<< .. + +* Number of selectors 4857 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7982733347848 +* PT2 Energy denominator -153.4279359462523 + +.. >>>>> [ RES MEM : 3.271976 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.045589 s ] [ CPU TIME: 3600.792150 s ] <<<<< .. + +* Number of generators 4837 + +.. >>>>> [ RES MEM : 3.271976 GB ] [ VIRT MEM : 8.692013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.045901 s ] [ CPU TIME: 3600.813742 s ] <<<<< .. + +* Number of selectors 4837 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 4837 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7100233804434537E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1573002925 0.753E-03 1.1999324989 0.1243761683 9.8210 + 20 -154.1569332539 0.131E-03 1.1979775506 0.1243056956 10.8312 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.772939 s ] [ CPU TIME: 4426.642967 s ] <<<<< .. + +* Number of generators 4832 + +.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.773225 s ] [ CPU TIME: 4426.663900 s ] <<<<< .. + +* Number of selectors 4832 +* Number of comb teeth 20 +* pt2_n_tasks_max 1 +* Number of tasks 4832 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7100042194128037E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9205874461 0.280E-03 1.5347310337 0.5237427230 4.7816 +========== ================= =========== =============== =============== ================= + n_d = 6870 + Using pt2-matching weight in selection + # PT2 weight 2.746954 0.2730297 + # Total weight 2.746954 1.150502 + +.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.427780 s ] [ CPU TIME: 4824.395878 s ] <<<<< .. + +* Number of generators 4857 + +.. >>>>> [ RES MEM : 3.332371 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.428045 s ] [ CPU TIME: 4824.415354 s ] <<<<< .. + +* Number of selectors 4857 +* Number of comb teeth 99 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.782449 0.5610259 + # Total weight 1.782449 2.364070 +* Correlation ratio 0.3781615116232225 + +Summary at N_det = 4858 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.79827333 -153.42793595 +# Excit. (au) 0.00000000 0.37033739 +# Excit. (eV) 0.00000000 10.07739757 +# PT2 -0.35862322 0.00009620 -0.49265411 0.00001382 +# rPT2 -0.31897628 0.00008556 -0.32331810 0.00000907 +# +# E+PT2 -154.15689656 0.00009620 -153.92059006 0.00001382 +# E+rPT2 -154.11724962 0.00008556 -153.75125405 0.00000907 +# Excit. (au) 0.00000000 0.00013605 0.23630650 0.00009719 +# Excit. (eV) 0.00000000 0.00370199 6.43022995 0.00264457 +# ============ ============================= ============================= + + N_det = 4858 + N_states = 2 + N_sop = 1169 + + * State 1 + < S^2 > = -6.215275153149183E-013 + E = -153.798273334785 + Variance = 1.19788926337072 + PT norm = 0.352554016070768 + PT2 = -0.358623224611484 + rPT2 = -0.318976280220672 + E+PT2 = -154.156896559396 +/- 9.619874603668767E-005 + E+rPT2 = -154.117249615005 +/- 8.556366700990577E-005 + + * State 2 + < S^2 > = 8.014606248122224E-011 + E = -153.427935946252 + Variance = 1.53473910736773 + PT norm = 0.723701797070712 + PT2 = -0.492654111352159 + rPT2 = -0.323318101491874 + E+PT2 = -153.920590057604 +/- 1.381907513215075E-005 + E+rPT2 = -153.751254047744 +/- 9.069156296773019E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.370337388532505 10.0773975704642 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.236306501791831 6.43022994917747 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.365995567261308 9.95925054970797 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.128566100270 + Vee = 149.266673972153 + Vecp = 0.000000000000000E+000 + T = 153.613799186288 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.292342938052 + Vee = 146.984889116758 + Vecp = 0.000000000000000E+000 + T = 153.429698267997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3683 -154.17143862 + -0.4032 -154.17320562 + -0.4268 -154.17555628 + -0.4431 -154.17778114 + -0.4545 -154.17983844 + -0.4609 -154.18211214 + -0.4652 -154.18446844 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3292 -155.52301148 -1.35157286 -36.77818514 + -0.3331 -156.36383419 -2.19062857 -59.61006288 + -0.1822 -153.19175779 0.98379849 26.77053095 + -0.1804 -153.17625417 1.00152697 27.25294773 + -0.2441 -153.15363605 1.02620239 27.92440033 + -0.2936 -153.16263015 1.01948199 27.74152880 + -0.3279 -153.21061196 0.97385648 26.49999496 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2764 +* Number of unique beta determinants 2764 + +.. >>>>> [ RES MEM : 3.333130 GB ] [ VIRT MEM : 8.742989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.534404 s ] [ CPU TIME: 4831.826844 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 11731 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2384755387902260E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7982894904 0.000011 0.273E-01 -153.4279430408 0.000005 0.373E-01 + 2 -153.8619189705 0.000005 0.127E-02 -153.4747488497 0.000018 0.719E-02 + 3 -153.8625577292 0.000001 0.922E-04 -153.4767613082 0.000002 0.116E-01 + 4 -153.8626348360 0.000000 0.259E-05 -153.4775679264 0.000001 0.333E-01 + 5 -153.8626385893 0.000000 0.972E-07 -153.4785526561 0.000006 0.381E-02 + 6 -153.8626387406 0.000000 0.542E-08 -153.4798966533 0.000107 0.297E-03 + 7 -153.8626387481 0.000000 0.200E-09 -153.4802167538 0.000032 0.579E-04 + 8 -153.8626387484 0.000000 0.608E-11 -153.4802464403 0.000008 0.443E-05 + 9 -153.8626387484 -0.000000 0.146E-12 -153.4802486940 0.000003 0.566E-06 + 10 -153.8626387484 -0.000000 0.407E-14 -153.4802488450 0.000000 0.132E-06 + 11 -153.8626387484 -0.000000 0.124E-15 -153.4802489246 0.000000 0.779E-08 + 12 -153.8626387484 -0.000000 0.376E-17 -153.4802489317 0.000000 0.432E-09 + 13 -153.8626387484 -0.000000 0.114E-18 -153.4802489321 0.000000 0.266E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.346458 GB ] [ VIRT MEM : 8.753494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.907532 s ] [ CPU TIME: 4858.618914 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.908506 s ] [ CPU TIME: 4858.689578 s ] <<<<< .. + +* Energy of state 1 -153.8626387484225 +* S^2 of state 1 -0.4064939375681974E-12 +* Energy of state 2 -153.4802489320780 +* S^2 of state 2 0.2025039353858529E-10 +* Saved determinants 11731 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.782449 0.5610259 + # Total weight 1.782449 1.446239 + +.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.274452 s ] [ CPU TIME: 4875.934565 s ] <<<<< .. + +* Number of generators 11725 + +.. >>>>> [ RES MEM : 3.341560 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.274755 s ] [ CPU TIME: 4875.957117 s ] <<<<< .. + +* Number of selectors 11725 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8626387484225 +* PT2 Energy denominator -153.4802489320780 + +.. >>>>> [ RES MEM : 3.341808 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.284679 s ] [ CPU TIME: 4876.668827 s ] <<<<< .. + +* Number of generators 11635 + +.. >>>>> [ RES MEM : 3.341808 GB ] [ VIRT MEM : 8.748241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.284987 s ] [ CPU TIME: 4876.691258 s ] <<<<< .. + +* Number of selectors 11635 +* Number of comb teeth 94 +* pt2_n_tasks_max 2 +* Number of tasks 11941 +* Number of fragmented tasks 306 +* Number of threads for PT2 72 +* Memory (Gb) 0.1465650217607617 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1495163671 0.821E-03 1.0343769847 0.0913254537 10.9487 + 14 -154.1501892055 0.328E-03 1.0373966812 0.0915107062 12.1314 + 16 -154.1502951837 0.283E-03 1.0378479397 0.0915351891 13.3213 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.501404 GB ] [ VIRT MEM : 8.880096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.784175 s ] [ CPU TIME: 5833.468322 s ] <<<<< .. + +* Number of generators 11640 + +.. >>>>> [ RES MEM : 3.501404 GB ] [ VIRT MEM : 8.880096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.784497 s ] [ CPU TIME: 5833.492170 s ] <<<<< .. + +* Number of selectors 11640 +* Number of comb teeth 49 +* pt2_n_tasks_max 2 +* Number of tasks 11846 +* Number of fragmented tasks 206 +* Number of threads for PT2 72 +* Memory (Gb) 0.1465639278292656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.8882066207 0.484E-03 1.4571012075 1.0316771931 5.5506 + 4 -153.8880610678 0.355E-03 1.4566745695 1.0316210804 7.4035 + 9 -153.8881604871 0.210E-03 1.4571865472 1.0316362770 9.0563 +========== ================= =========== =============== =============== ================= + n_d = 16590 + Using pt2-matching weight in selection + # PT2 weight 1.782449 0.5610259 + # Total weight 1.782449 1.446239 + +.. >>>>> [ RES MEM : 3.515190 GB ] [ VIRT MEM : 8.897724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.105865 s ] [ CPU TIME: 6496.308812 s ] <<<<< .. + +* Number of generators 11725 + +.. >>>>> [ RES MEM : 3.515190 GB ] [ VIRT MEM : 8.897724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.106186 s ] [ CPU TIME: 6496.333669 s ] <<<<< .. + +* Number of selectors 11725 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.827609 0.4779704 + # Total weight 1.827609 1.232135 +* Correlation ratio 0.4950352103383613 + +Summary at N_det = 11731 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86263875 -153.48024893 +# Excit. (au) 0.00000000 0.38238982 +# Excit. (eV) 0.00000000 10.40536096 +# PT2 -0.28765056 0.00026529 -0.40789182 0.00014410 +# rPT2 -0.26352792 0.00024304 -0.20077067 0.00007093 +# +# E+PT2 -154.15028931 0.00026529 -153.88814076 0.00014410 +# E+rPT2 -154.12616667 0.00024304 -153.68101960 0.00007093 +# Excit. (au) 0.00000000 0.00037518 0.26214856 0.00030190 +# Excit. (eV) 0.00000000 0.01020915 7.13342832 0.00821517 +# ============ ============================= ============================= + + N_det = 11731 + N_states = 2 + N_sop = 2546 + + * State 1 + < S^2 > = -4.064939375681974E-013 + E = -153.862638748422 + Variance = 1.03771726134686 + PT norm = 0.302551374678897 + PT2 = -0.287650563083560 + rPT2 = -0.263527919787311 + E+PT2 = -154.150289311506 +/- 2.652917441706246E-004 + E+rPT2 = -154.126166668210 +/- 2.430441321879958E-004 + + * State 2 + < S^2 > = 2.025039353858529E-011 + E = -153.480248932078 + Variance = 1.45713220221224 + PT norm = 1.01569217103074 + PT2 = -0.407891824039475 + rPT2 = -0.200770665096012 + E+PT2 = -153.888140756117 +/- 1.441009065211713E-004 + E+rPT2 = -153.681019597174 +/- 7.092869515421793E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.382389816344443 10.4053609641455 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.262148555388527 7.13342831962311 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.445147071035763 12.1130735136706 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.039472282265 + Vee = 149.091642792728 + Vecp = 0.000000000000000E+000 + T = 153.635371134069 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.756338459510 + Vee = 147.275288030264 + Vecp = 0.000000000000000E+000 + T = 153.550981890123 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3190 -154.16854651 + -0.3683 -154.16972312 + -0.4032 -154.17098635 + -0.4268 -154.17255205 + -0.4431 -154.17409709 + -0.4545 -154.17555857 + -0.4609 -154.17711996 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3233 -153.56595381 0.60259270 16.39738887 + -0.3292 -153.59708416 0.57263896 15.58230595 + -0.3331 -153.63987549 0.53111086 14.45226828 + -0.1822 -153.37602873 0.79652332 21.67451188 + -0.1804 -153.29318623 0.88091086 23.97081486 + -0.2441 -153.27014929 0.90540928 24.63745099 + -0.2936 -153.28600269 0.89111727 24.24854548 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6390 +* Number of unique beta determinants 6390 + +.. >>>>> [ RES MEM : 3.522442 GB ] [ VIRT MEM : 8.901634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.251437 s ] [ CPU TIME: 6506.477760 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 28275 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5650002881884575E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8624017490 0.000145 0.184E-01 -153.4801222023 0.000169 0.448E-01 + 2 -153.9120382357 0.000003 0.742E-03 -153.5658756746 0.000015 0.528E-01 + 3 -153.9124384942 0.000000 0.420E-04 -153.5700238434 0.000011 0.558E+00 + 4 -153.9124802144 0.000000 0.170E-05 -153.5721926509 0.000003 0.196E-01 + 5 -153.9124828382 0.000000 0.105E-06 -153.5744349306 0.000006 0.239E-03 + 6 -153.9124830184 0.000000 0.554E-08 -153.5747535753 0.000001 0.314E-04 + 7 -153.9124830266 0.000000 0.169E-09 -153.5747856932 0.000000 0.188E-05 + 8 -153.9124830269 0.000000 0.505E-11 -153.5747879070 0.000000 0.144E-06 + 9 -153.9124830269 0.000000 0.159E-12 -153.5747880539 0.000000 0.103E-07 + 10 -153.9124830269 0.000000 0.638E-14 -153.5747880636 0.000000 0.540E-09 + 11 -153.9124830269 0.000000 0.241E-15 -153.5747880642 0.000000 0.342E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.569221 GB ] [ VIRT MEM : 8.943710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.142677 s ] [ CPU TIME: 6570.410712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.554043 GB ] [ VIRT MEM : 8.924683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.144998 s ] [ CPU TIME: 6570.578089 s ] <<<<< .. + +* Energy of state 1 -153.9124830269033 +* S^2 of state 1 0.1546969327128719E-11 +* Energy of state 2 -153.5747880642224 +* S^2 of state 2 0.1295881552759749E-10 +* Saved determinants 28275 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.827609 0.4779704 + # Total weight 1.827609 1.123519 + +.. >>>>> [ RES MEM : 3.547691 GB ] [ VIRT MEM : 8.911983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.797534 s ] [ CPU TIME: 6600.880435 s ] <<<<< .. + +* Number of generators 28107 + +.. >>>>> [ RES MEM : 3.547691 GB ] [ VIRT MEM : 8.911983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.797904 s ] [ CPU TIME: 6600.907203 s ] <<<<< .. + +* Number of selectors 28107 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9124830269033 +* PT2 Energy denominator -153.5747880642224 + +.. >>>>> [ RES MEM : 3.552372 GB ] [ VIRT MEM : 8.916756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.820452 s ] [ CPU TIME: 6602.511064 s ] <<<<< .. + +* Number of generators 26682 + +.. >>>>> [ RES MEM : 3.552372 GB ] [ VIRT MEM : 8.916756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.820790 s ] [ CPU TIME: 6602.536110 s ] <<<<< .. + +* Number of selectors 26682 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 27520 +* Number of fragmented tasks 419 +* Number of threads for PT2 72 +* Memory (Gb) 0.3283315902203321 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1494429091 0.167E-02 0.9059266787 0.0710134372 12.9683 + 12 -154.1497560929 0.320E-03 0.9068465011 0.0711161473 14.5183 + 13 -154.1495750229 0.347E-03 0.9061568410 0.0710682950 15.8783 + 14 -154.1498065039 0.398E-03 0.9069832875 0.0711309817 17.0451 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.944923 GB ] [ VIRT MEM : 9.246235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.970211 s ] [ CPU TIME: 7820.247661 s ] <<<<< .. + +* Number of generators 27989 + +.. >>>>> [ RES MEM : 3.944923 GB ] [ VIRT MEM : 9.246235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.970563 s ] [ CPU TIME: 7820.274066 s ] <<<<< .. + +* Number of selectors 27989 +* Number of comb teeth 87 +* pt2_n_tasks_max 3 +* Number of tasks 28481 +* Number of fragmented tasks 246 +* Number of threads for PT2 72 +* Memory (Gb) 0.3283958138152957 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9467224091 0.596E-03 1.2536205524 0.3113375091 19.5303 + 28 -153.9458000927 0.167E-03 1.2499213999 0.3111069860 22.6633 + 31 -153.9457771110 0.122E-03 1.2498356982 0.3111008691 23.8293 +========== ================= =========== =============== =============== ================= + n_d = 39986 + Using pt2-matching weight in selection + # PT2 weight 1.827609 0.4779704 + # Total weight 1.827609 1.123519 + +.. >>>>> [ RES MEM : 4.079670 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.616919 s ] [ CPU TIME: 9575.936221 s ] <<<<< .. + +* Number of generators 28107 + +.. >>>>> [ RES MEM : 4.079670 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.617263 s ] [ CPU TIME: 9575.961562 s ] <<<<< .. + +* Number of selectors 28107 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.8976175 0.8974855 + # Total weight 0.8976175 2.109632 +* Correlation ratio 0.5817011292467092 + +Summary at N_det = 28275 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.91248303 -153.57478806 +# Excit. (au) 0.00000000 0.33769496 +# Excit. (eV) 0.00000000 9.18915157 +# PT2 -0.23738373 0.00035614 -0.37101962 0.00011142 +# rPT2 -0.22161830 0.00033249 -0.28298241 0.00008498 +# +# E+PT2 -154.14986676 0.00035614 -153.94580768 0.00011142 +# E+rPT2 -154.13410133 0.00033249 -153.85777047 0.00008498 +# Excit. (au) 0.00000000 0.00050366 0.20405908 0.00037316 +# Excit. (eV) 0.00000000 0.01370532 5.55273253 0.01015430 +# ============ ============================= ============================= + + N_det = 28275 + N_states = 2 + N_sop = 5217 + + * State 1 + < S^2 > = 1.546969327128719E-012 + E = -153.912483026903 + Variance = 0.907426174502413 + PT norm = 0.266716637991922 + PT2 = -0.237383733562800 + rPT2 = -0.221618302821069 + E+PT2 = -154.149866760466 +/- 3.561420195009291E-004 + E+rPT2 = -154.134101329724 +/- 3.324894622747328E-004 + + * State 2 + < S^2 > = 1.295881552759749E-011 + E = -153.574788064222 + Variance = 1.25004950799012 + PT norm = 0.557767762994972 + PT2 = -0.371019617474963 + rPT2 = -0.282982409615021 + E+PT2 = -153.945807681697 +/- 1.114171055018507E-004 + E+rPT2 = -153.857770473837 +/- 8.497955229920510E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.337694962680899 9.18915157328166 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.204059078768737 5.55273253063600 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.276330855886954 7.51934852377202 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.101412062523 + Vee = 149.059236481708 + Vecp = 0.000000000000000E+000 + T = 153.679872946868 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -553.755690948090 + Vee = 147.108356037927 + Vecp = 0.000000000000000E+000 + T = 153.622727238895 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2635 -154.17605987 + -0.3190 -154.17206187 + -0.3683 -154.17156810 + -0.4032 -154.17195425 + -0.4268 -154.17280705 + -0.4431 -154.17377631 + -0.4545 -154.17475392 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2008 -153.24937335 0.92668652 25.21643439 + -0.3233 -153.54676408 0.62529779 17.01522617 + -0.3292 -153.63651632 0.53505178 14.55950620 + -0.3331 -153.71096544 0.46098880 12.54414911 + -0.1822 -153.38989825 0.78290880 21.30404180 + -0.1804 -153.28536780 0.88840851 24.17483636 + -0.2441 -153.25482186 0.91993205 25.03263600 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13556 +* Number of unique beta determinants 13556 + +.. >>>>> [ RES MEM : 4.088184 GB ] [ VIRT MEM : 9.386860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.016897 s ] [ CPU TIME: 9604.112006 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 68119 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1305107511579990 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9119520077 0.000150 0.256E-01 -153.5742929199 0.000144 0.341E+00 + 2 -153.9861795468 0.000004 0.135E-02 -153.6479757958 0.000010 0.448E-01 + 3 -153.9869974235 0.000001 0.792E-04 -153.6848620546 0.000024 0.169E-01 + 4 -153.9870940311 0.000000 0.275E-05 -153.6935656480 0.000009 0.552E-03 + 5 -153.9870990935 0.000000 0.151E-06 -153.6944207952 0.000001 0.619E-04 + 6 -153.9870993920 0.000000 0.691E-08 -153.6945134607 0.000000 0.689E-05 + 7 -153.9870994060 0.000000 0.286E-09 -153.6945227590 0.000000 0.514E-06 + 8 -153.9870994066 0.000000 0.113E-10 -153.6945234101 0.000000 0.300E-07 + 9 -153.9870994066 0.000000 0.483E-12 -153.6945234524 0.000000 0.221E-08 + 10 -153.9870994066 0.000000 0.233E-13 -153.6945234550 0.000000 0.309E-09 + 11 -153.9870994066 0.000000 0.104E-14 -153.6945234552 0.000000 0.843E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.171127 GB ] [ VIRT MEM : 9.479637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.665205 s ] [ CPU TIME: 9863.690020 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.134571 GB ] [ VIRT MEM : 9.433243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.670242 s ] [ CPU TIME: 9864.047545 s ] <<<<< .. + +* Energy of state 1 -153.9870994066133 +* S^2 of state 1 0.2108381538353405E-11 +* Energy of state 2 -153.6945234552359 +* S^2 of state 2 0.9701951832342332E-09 +* Saved determinants 68119 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8976175 0.8974855 + # Total weight 0.8976175 1.497227 + +.. >>>>> [ RES MEM : 4.106430 GB ] [ VIRT MEM : 9.400436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.075888 s ] [ CPU TIME: 9920.921582 s ] <<<<< .. + +* Number of generators 66894 + +.. >>>>> [ RES MEM : 4.106430 GB ] [ VIRT MEM : 9.400436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.076341 s ] [ CPU TIME: 9920.954906 s ] <<<<< .. + +* Number of selectors 66894 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9870994066133 +* PT2 Energy denominator -153.6945234552359 + +.. >>>>> [ RES MEM : 4.118835 GB ] [ VIRT MEM : 9.412071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.138455 s ] [ CPU TIME: 9925.353698 s ] <<<<< .. + +* Number of generators 62681 + +.. >>>>> [ RES MEM : 4.118835 GB ] [ VIRT MEM : 9.412071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.139224 s ] [ CPU TIME: 9925.408573 s ] <<<<< .. + +* Number of selectors 62681 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 75225 +* Number of fragmented tasks 9324 +* Number of threads for PT2 72 +* Memory (Gb) 0.7661410677060485 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1520538310 0.111E-02 0.6966157741 0.0446808486 14.3310 + 6 -154.1523177619 0.757E-03 0.6978373444 0.0447508146 17.3078 + 8 -154.1527095901 0.618E-03 0.7012641931 0.0447696772 18.6688 + 9 -154.1525917256 0.556E-03 0.7013281506 0.0447131529 20.0969 + 10 -154.1526082560 0.478E-03 0.7019420934 0.0446929146 21.6338 + 13 -154.1529039713 0.362E-03 0.7031563928 0.0447647777 23.7019 + 14 -154.1528186075 0.346E-03 0.7033604209 0.0447240879 26.5587 + 15 -154.1527620848 0.362E-03 0.7027622907 0.0447215004 31.0480 + 19 -154.1525753560 0.292E-03 0.7021713955 0.0446690625 35.0122 + 24 -154.1527097702 0.212E-03 0.7023943209 0.0447141179 36.5211 + 27 -154.1527924256 0.199E-03 0.7024664115 0.0447415405 37.9531 + 28 -154.1528528488 0.201E-03 0.7028794903 0.0447501524 40.8071 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.965858 GB ] [ VIRT MEM : 10.113689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.258609 s ] [ CPU TIME: 12852.846849 s ] <<<<< .. + +* Number of generators 66858 + +.. >>>>> [ RES MEM : 4.965858 GB ] [ VIRT MEM : 10.113689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.259061 s ] [ CPU TIME: 12852.879403 s ] <<<<< .. + +* Number of selectors 66858 +* Number of comb teeth 66 +* pt2_n_tasks_max 7 +* Number of tasks 70056 +* Number of fragmented tasks 2093 +* Number of threads for PT2 72 +* Memory (Gb) 0.7663465427607298 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1101957317 0.381E-03 1.3631097814 0.1489259405 35.8479 + 50 -154.1101047031 0.118E-03 1.3613923729 0.1489577102 40.0646 + 58 -154.1101209516 0.938E-04 1.3615080868 0.1489596953 42.2155 + 67 -154.1101457149 0.826E-04 1.3615971398 0.1489661898 45.1378 +========== ================= =========== =============== =============== ================= + n_d = 96334 + Using pt2-matching weight in selection + # PT2 weight 0.8976175 0.8974855 + # Total weight 0.8976175 1.497227 + +.. >>>>> [ RES MEM : 5.170372 GB ] [ VIRT MEM : 10.329643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.674884 s ] [ CPU TIME: 16096.563397 s ] <<<<< .. + +* Number of generators 66894 + +.. >>>>> [ RES MEM : 5.170372 GB ] [ VIRT MEM : 10.329643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.675327 s ] [ CPU TIME: 16096.596526 s ] <<<<< .. + +* Number of selectors 66894 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 0.4611098 1.310315 + # Total weight 0.4611098 2.185927 +* Correlation ratio 0.7069892674005390 + +Summary at N_det = 68119 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98709941 -153.69452346 +# Excit. (au) 0.00000000 0.29257595 +# Excit. (eV) 0.00000000 7.96140026 +# PT2 -0.16575344 0.00020108 -0.41567992 0.00007127 +# rPT2 -0.15865367 0.00019246 -0.36178249 0.00006203 +# +# E+PT2 -154.15285285 0.00020108 -154.11020337 0.00007127 +# E+rPT2 -154.14575307 0.00019246 -154.05630594 0.00006203 +# Excit. (au) 0.00000000 0.00028437 0.04264948 0.00021333 +# Excit. (eV) 0.00000000 0.00773798 1.16055184 0.00580511 +# ============ ============================= ============================= + + N_det = 68119 + N_states = 2 + N_sop = 11463 + + * State 1 + < S^2 > = 2.108381538353405E-012 + E = -153.987099406613 + Variance = 0.702879490307248 + PT norm = 0.211542318181362 + PT2 = -0.165753442222863 + rPT2 = -0.158653666472335 + E+PT2 = -154.152852848836 +/- 2.010767308542998E-004 + E+rPT2 = -154.145753073086 +/- 1.924639402022947E-004 + + * State 2 + < S^2 > = 9.701951832342332E-010 + E = -153.694523455236 + Variance = 1.36193829439657 + PT norm = 0.385975964705237 + PT2 = -0.415679916314817 + rPT2 = -0.361782485813182 + E+PT2 = -154.110203371551 +/- 7.127010864660133E-005 + E+rPT2 = -154.056305941049 +/- 6.202916248379717E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.292575951377358 7.96140026063734 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.264947728540430E-002 1.16055184295759 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 8.944713203649712E-002 2.43398138827257 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.216503234361 + Vee = 149.013930351451 + Vecp = 0.000000000000000E+000 + T = 153.765653869252 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.210076845744 + Vee = 149.488344158273 + Vecp = 0.000000000000000E+000 + T = 153.577389625191 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2216 -154.17511228 + -0.2635 -154.17539015 + -0.3190 -154.17383371 + -0.3683 -154.17313401 + -0.4032 -154.17309252 + -0.4268 -154.17347520 + -0.4431 -154.17402238 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2830 -153.14480105 1.03031123 28.03620754 + -0.2008 -153.20847485 0.96691531 26.31111592 + -0.3233 -153.29003099 0.88380273 24.04950652 + -0.3292 -153.36043335 0.81270066 22.11472015 + -0.3331 -153.42963363 0.74345889 20.23055472 + -0.1822 -153.23256597 0.94090922 25.60345405 + -0.1804 -153.16246739 1.01155499 27.52582407 + =========== =================== =================== =================== + +* Number of unique beta determinants 27422 +* Number of unique alpha determinants 27422 + +.. >>>>> [ RES MEM : 5.188759 GB ] [ VIRT MEM : 10.346329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.111408 s ] [ CPU TIME: 16199.303472 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 164231 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2989371232688427 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9867629895 0.000077 0.111E-01 -153.6942921027 0.000107 0.965E-01 + 2 -154.0212184512 0.000001 0.267E-03 -153.9026148829 0.000018 0.842E-01 + 3 -154.0214586265 0.000000 0.407E-04 -153.9446051422 0.000008 0.893E-02 + 4 -154.0214934828 0.000000 0.186E-05 -153.9694581205 0.000006 0.146E-02 + 5 -154.0214970009 0.000000 0.237E-06 -153.9724490465 0.000001 0.136E-03 + 6 -154.0214973644 0.000000 0.138E-07 -153.9726821580 0.000000 0.937E-05 + 7 -154.0214973893 0.000000 0.823E-09 -153.9726998514 0.000000 0.645E-06 + 8 -154.0214973908 0.000000 0.451E-10 -153.9727009733 0.000000 0.308E-07 + 9 -154.0214973909 0.000000 0.204E-11 -153.9727010301 0.000000 0.128E-08 + 10 -154.0214973909 0.000000 0.930E-13 -153.9727010325 0.000000 0.575E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.446655 GB ] [ VIRT MEM : 10.636143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.708349 s ] [ CPU TIME: 17099.138872 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.366055 GB ] [ VIRT MEM : 10.525295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.717518 s ] [ CPU TIME: 17099.798227 s ] <<<<< .. + +* Energy of state 1 -154.0214973909295 +* S^2 of state 1 0.5789678123078941E-12 +* Energy of state 2 -153.9727010325164 +* S^2 of state 2 0.6317314913315928E-11 +* Saved determinants 164231 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4611098 1.310315 + # Total weight 0.4611098 1.420110 + +.. >>>>> [ RES MEM : 5.274040 GB ] [ VIRT MEM : 10.428284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.437991 s ] [ CPU TIME: 17167.268283 s ] <<<<< .. + +* Number of generators 162985 + +.. >>>>> [ RES MEM : 5.274040 GB ] [ VIRT MEM : 10.428284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.438660 s ] [ CPU TIME: 17167.316774 s ] <<<<< .. + +* Number of selectors 162985 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -154.0214973909295 +* PT2 Energy denominator -153.9727010325164 + +.. >>>>> [ RES MEM : 5.325397 GB ] [ VIRT MEM : 10.480038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.558602 s ] [ CPU TIME: 17175.922780 s ] <<<<< .. + +* Number of generators 155913 + +.. >>>>> [ RES MEM : 5.325397 GB ] [ VIRT MEM : 10.480038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.559274 s ] [ CPU TIME: 17175.971575 s ] <<<<< .. + +* Number of selectors 155913 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 202650 +* Number of fragmented tasks 12447 +* Number of threads for PT2 72 +* Memory (Gb) 1.822519620917737 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1552397472 0.182E-02 0.6086410481 0.0336263525 20.9017 + 4 -154.1552534817 0.122E-02 0.6095810447 0.0335834383 22.3760 + 5 -154.1546335590 0.908E-03 0.6054470901 0.0334613335 24.3210 + 6 -154.1551348708 0.851E-03 0.6065437742 0.0336138663 26.9308 + 7 -154.1551840438 0.714E-03 0.6067962343 0.0336165349 30.8417 + 9 -154.1558920824 0.752E-03 0.6101800146 0.0337734300 33.5883 + 10 -154.1562582330 0.769E-03 0.6127005541 0.0338299145 34.7078 + 11 -154.1561640929 0.700E-03 0.6126581713 0.0337860307 37.7124 + 13 -154.1563958673 0.600E-03 0.6134221124 0.0338485572 39.4447 + 14 -154.1564440183 0.557E-03 0.6127727868 0.0338918823 42.5187 + 18 -154.1565909873 0.490E-03 0.6134105964 0.0339268915 45.6279 + 19 -154.1567045688 0.494E-03 0.6141517682 0.0339472422 47.7199 + 20 -154.1566512783 0.472E-03 0.6136255778 0.0339418479 54.2617 + 21 -154.1565709898 0.456E-03 0.6133757752 0.0339159249 56.4328 + 25 -154.1565844177 0.419E-03 0.6135969581 0.0339119333 63.5507 + 30 -154.1566744322 0.361E-03 0.6144679964 0.0339213578 82.0388 + 45 -154.1569082571 0.268E-03 0.6153082552 0.0339889340 84.4877 + 48 -154.1568445646 0.252E-03 0.6148397774 0.0339795093 85.9795 + 50 -154.1567921388 0.247E-03 0.6147271524 0.0339626234 88.5921 + 52 -154.1567714789 0.227E-03 0.6146435992 0.0339575186 90.9128 + 55 -154.1566860327 0.217E-03 0.6142255440 0.0339396840 93.8607 + 56 -154.1567124370 0.215E-03 0.6144452352 0.0339433840 113.4049 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.010326 GB ] [ VIRT MEM : 10.817772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365.686385 s ] [ CPU TIME: 25301.749552 s ] <<<<< .. + +* Number of generators 162913 + +.. >>>>> [ RES MEM : 6.010326 GB ] [ VIRT MEM : 10.817772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365.687059 s ] [ CPU TIME: 25301.798530 s ] <<<<< .. + +* Number of selectors 162913 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 199507 +* Number of fragmented tasks 10378 +* Number of threads for PT2 72 +* Memory (Gb) 1.822904070876539 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1436944485 0.193E-02 0.7500611115 0.0438130738 33.0614 + 4 -154.1447957648 0.176E-02 0.7539511808 0.0441218226 34.4479 + 5 -154.1443369213 0.141E-02 0.7503273381 0.0440661692 36.7456 + 6 -154.1444749730 0.115E-02 0.7505469935 0.0441151824 38.7082 + 7 -154.1446431710 0.973E-03 0.7509085647 0.0441880050 43.2965 + 8 -154.1445971179 0.838E-03 0.7510970124 0.0441577724 45.3664 + 9 -154.1446795974 0.755E-03 0.7514184362 0.0441867438 48.0974 + 11 -154.1448238756 0.614E-03 0.7519489956 0.0442447972 50.5404 + 12 -154.1444974840 0.645E-03 0.7508701246 0.0441677032 53.7335 + 14 -154.1440045320 0.599E-03 0.7491134692 0.0440300773 58.0844 + 17 -154.1439773990 0.494E-03 0.7497216574 0.0440011863 60.3754 + 19 -154.1438975358 0.486E-03 0.7491897065 0.0439868703 62.1324 + 20 -154.1438902524 0.461E-03 0.7494246784 0.0439768551 66.7450 + 22 -154.1437865708 0.400E-03 0.7490682696 0.0439432618 68.6274 + 23 -154.1438312486 0.385E-03 0.7492319085 0.0439572398 70.9994 + 24 -154.1438771565 0.371E-03 0.7497185570 0.0439617396 72.4894 + 27 -154.1436528657 0.336E-03 0.7485470556 0.0439145699 76.2244 + 28 -154.1435395087 0.273E-03 0.7479961873 0.0438880245 80.8836 + 30 -154.1435501986 0.255E-03 0.7484010439 0.0438818620 85.1746 + 34 -154.1435742118 0.252E-03 0.7491003350 0.0438678965 90.3506 +========== ================= =========== =============== =============== ================= + n_d = 232257 + Using pt2-matching weight in selection + # PT2 weight 0.4611098 1.310315 + # Total weight 0.4611098 1.420110 + +.. >>>>> [ RES MEM : 6.044636 GB ] [ VIRT MEM : 10.826401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.793157 s ] [ CPU TIME: 31785.201444 s ] <<<<< .. + +* Number of generators 162985 + +.. >>>>> [ RES MEM : 6.044636 GB ] [ VIRT MEM : 10.826401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.793807 s ] [ CPU TIME: 31785.248305 s ] <<<<< .. + +* Number of selectors 162985 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 0.1964723 3.375000 + # Total weight 0.1964723 3.657801 +* Correlation ratio 0.7613188918833330 + +Summary at N_det = 164231 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02149739 -153.97270103 +# Excit. (au) 0.00000000 0.04879636 +# Excit. (eV) 0.00000000 1.32781706 +# PT2 -0.13523848 0.00020855 -0.17094845 0.00022496 +# rPT2 -0.13079782 0.00020170 -0.16376281 0.00021550 +# +# E+PT2 -154.15673587 0.00020855 -154.14364948 0.00022496 +# E+rPT2 -154.15229521 0.00020170 -154.13646385 0.00021550 +# Excit. (au) 0.00000000 0.00029493 0.01308639 0.00030675 +# Excit. (eV) 0.00000000 0.00802547 0.35609888 0.00834718 +# ============ ============================= ============================= + + N_det = 164231 + N_states = 2 + N_sop = 27925 + + * State 1 + < S^2 > = 5.789678123078941E-013 + E = -154.021497390929 + Variance = 0.614507620461383 + PT norm = 0.184256761315570 + PT2 = -0.135238476787760 + rPT2 = -0.130797818379933 + E+PT2 = -154.156735867717 +/- 2.085474627830497E-004 + E+rPT2 = -154.152295209309 +/- 2.016996479744575E-004 + + * State 2 + < S^2 > = 6.317314913315928E-012 + E = -153.972701032516 + Variance = 0.749610469938281 + PT norm = 0.209471484986601 + PT2 = -0.170948447612538 + rPT2 = -0.163762813268143 + E+PT2 = -154.143649480129 +/- 2.249566449863746E-004 + E+rPT2 = -154.136463845785 +/- 2.155008340867179E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.879635841305685E-002 1.32781706342912 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.308638758827921E-002 0.356098883266556 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.583136352485326E-002 0.430793512247518 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.282654524883 + Vee = 149.004707798405 + Vecp = 0.000000000000000E+000 + T = 153.806629728505 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.826941760070 + Vee = 148.733157280957 + Vecp = 0.000000000000000E+000 + T = 153.671263839552 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1587 -154.18301397 + -0.2216 -154.17773416 + -0.2635 -154.17719569 + -0.3190 -154.17571054 + -0.3683 -154.17486409 + -0.4032 -154.17459948 + -0.4268 -154.17472874 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3618 -154.20275465 -0.01974068 -0.53717155 + -0.2830 -154.16803673 0.00969743 0.26388064 + -0.2008 -153.86650783 0.31068786 8.45425050 + -0.3233 -153.93689060 0.23881993 6.49862392 + -0.3292 -153.98794579 0.18691829 5.08630783 + -0.3331 -154.03411326 0.14048622 3.82282626 + -0.1822 -153.73222297 0.44250577 12.04120004 + =========== =================== =================== =================== + +* Number of unique beta determinants 62983 +* Number of unique alpha determinants 62983 + +.. >>>>> [ RES MEM : 6.109734 GB ] [ VIRT MEM : 10.891254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.755701 s ] [ CPU TIME: 32284.723183 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 395380 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7105404138565063 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0196858287 0.000703 0.156E-01 -153.9714838960 0.000509 0.222E-01 + 2 -154.0702380557 0.000013 0.608E-03 -154.0438327191 0.000010 0.936E-03 + 3 -154.0708466075 0.000001 0.825E-04 -154.0450402857 0.000001 0.153E-03 + 4 -154.0709244257 0.000000 0.550E-05 -154.0452322355 0.000000 0.327E-04 + 5 -154.0709346002 0.000000 0.107E-05 -154.0452921043 0.000000 0.527E-05 + 6 -154.0709362416 0.000000 0.109E-06 -154.0453044421 0.000000 0.501E-06 + 7 -154.0709364442 0.000000 0.896E-08 -154.0453055352 0.000000 0.419E-07 + 8 -154.0709364616 0.000000 0.738E-09 -154.0453056203 0.000000 0.291E-08 + 9 -154.0709364630 0.000000 0.626E-10 -154.0453056262 0.000000 0.164E-09 + 10 -154.0709364631 0.000000 0.430E-11 -154.0453056265 0.000000 0.884E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.518879 GB ] [ VIRT MEM : 11.371159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.921554 s ] [ CPU TIME: 36894.762855 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.147869 GB ] [ VIRT MEM : 10.929253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.969557 s ] [ CPU TIME: 36898.211235 s ] <<<<< .. + +* Energy of state 1 -154.0709364631253 +* S^2 of state 1 0.1904160876362528E-11 +* Energy of state 2 -154.0453056265124 +* S^2 of state 2 0.1215574960937883E-11 +* Saved determinants 395380 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.1964723 3.375000 + # Total weight 0.1964723 3.634766 + +.. >>>>> [ RES MEM : 6.092579 GB ] [ VIRT MEM : 10.868198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.090306 s ] [ CPU TIME: 37002.275565 s ] <<<<< .. + +* Number of generators 393855 + +.. >>>>> [ RES MEM : 6.092579 GB ] [ VIRT MEM : 10.868198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.091500 s ] [ CPU TIME: 37002.360732 s ] <<<<< .. + +* Number of selectors 393855 +* Number of comb teeth 100 +* pt2_n_tasks_max 40 +* PT2 Energy denominator -154.0709364631253 +* PT2 Energy denominator -154.0453056265124 + +.. >>>>> [ RES MEM : 6.208363 GB ] [ VIRT MEM : 10.988312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.405801 s ] [ CPU TIME: 37024.620284 s ] <<<<< .. + +* Number of generators 389294 + +.. >>>>> [ RES MEM : 6.208363 GB ] [ VIRT MEM : 10.988312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.406976 s ] [ CPU TIME: 37024.704038 s ] <<<<< .. + +* Number of selectors 389294 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 +* Number of tasks 521250 +* Number of fragmented tasks 19481 +* Number of threads for PT2 72 +* Memory (Gb) 4.363610824123025 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1633900015 0.301E-02 0.4810073432 0.0198273678 78.1233 + 11 -154.1634284914 0.962E-03 0.4758313953 0.0200354673 96.6802 + 16 -154.1634057302 0.628E-03 0.4763331951 0.0200010972 124.8507 + 28 -154.1637220500 0.377E-03 0.4780381869 0.0200630293 126.9628 + 29 -154.1637118186 0.364E-03 0.4775296387 0.0200736908 134.7840 + 32 -154.1636011575 0.344E-03 0.4763897500 0.0200671397 137.6883 + 34 -154.1636071876 0.325E-03 0.4759862626 0.0200815994 162.4231 + 38 -154.1636086334 0.293E-03 0.4762608872 0.0200723051 164.5860 + 43 -154.1636878009 0.284E-03 0.4763143511 0.0200942632 171.6140 + 44 -154.1636375504 0.265E-03 0.4757364439 0.0200947571 178.2821 + 47 -154.1637377259 0.270E-03 0.4765319558 0.0201061764 182.7453 + 50 -154.1637103607 0.251E-03 0.4760244843 0.0201132090 195.8218 + 55 -154.1637160056 0.245E-03 0.4763270916 0.0201074119 205.2140 + 56 -154.1637279514 0.241E-03 0.4763860849 0.0201112695 213.3040 + 65 -154.1638010784 0.216E-03 0.4767042861 0.0201317106 221.7373 + 70 -154.1638627952 0.203E-03 0.4768190633 0.0201499068 226.9020 + 71 -154.1638263284 0.204E-03 0.4765865519 0.0201437083 230.7591 + 79 -154.1637682244 0.189E-03 0.4762432424 0.0201296626 232.7450 + 81 -154.1638122804 0.186E-03 0.4764996880 0.0201382665 234.6551 + 82 -154.1638390796 0.186E-03 0.4767377322 0.0201394451 238.4831 + 83 -154.1638386485 0.183E-03 0.4767407649 0.0201392485 240.7730 + 84 -154.1638672127 0.184E-03 0.4769183539 0.0201439303 243.9520 + 85 -154.1638681407 0.181E-03 0.4769019152 0.0201445537 245.4352 + 87 -154.1638494550 0.169E-03 0.4768871516 0.0201376917 249.9810 + 89 -154.1638852729 0.168E-03 0.4770769199 0.0201444622 265.3300 + 95 -154.1638491683 0.166E-03 0.4767514602 0.0201391303 269.2123 + 96 -154.1637945115 0.166E-03 0.4764499029 0.0201288334 278.2728 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.190865 GB ] [ VIRT MEM : 11.535942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 815.753063 s ] [ CPU TIME: 56992.149454 s ] <<<<< .. + +* Number of generators 393669 + +.. >>>>> [ RES MEM : 7.190865 GB ] [ VIRT MEM : 11.535942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 815.754273 s ] [ CPU TIME: 56992.235788 s ] <<<<< .. + +* Number of selectors 393669 +* Number of comb teeth 100 +* pt2_n_tasks_max 40 +* Number of tasks 507579 +* Number of fragmented tasks 18974 +* Number of threads for PT2 72 +* Memory (Gb) 4.363865508250893 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1513004369 0.600E-03 0.5341093214 0.0230786150 75.2999 + 4 -154.1514602984 0.444E-03 0.5363174117 0.0230473280 92.1833 + 6 -154.1510174190 0.390E-03 0.5351206119 0.0229052035 98.5723 + 7 -154.1512478353 0.425E-03 0.5361906797 0.0229568473 107.0666 + 8 -154.1513839653 0.392E-03 0.5376885983 0.0229594398 108.1054 + 9 -154.1512356734 0.336E-03 0.5367822777 0.0229283475 119.1903 + 11 -154.1512071356 0.245E-03 0.5369749496 0.0229008656 123.1774 + 12 -154.1512732374 0.315E-03 0.5374925226 0.0229172008 126.0253 + 13 -154.1514699072 0.352E-03 0.5388847257 0.0229450524 131.8367 + 14 -154.1515934805 0.349E-03 0.5394360073 0.0229718433 140.7514 + 17 -154.1514168449 0.288E-03 0.5381603732 0.0229566276 151.4958 + 21 -154.1512771298 0.375E-03 0.5373952188 0.0229162388 159.6183 + 22 -154.1512092652 0.364E-03 0.5367806985 0.0229114325 169.8308 + 26 -154.1513861951 0.357E-03 0.5382374795 0.0229375794 173.4573 + 27 -154.1515441764 0.379E-03 0.5392748301 0.0229640255 178.8793 + 28 -154.1516444211 0.378E-03 0.5398403495 0.0229830085 183.1423 + 29 -154.1516814255 0.367E-03 0.5401456213 0.0229853376 186.8314 + 31 -154.1517669439 0.349E-03 0.5406886200 0.0230029977 192.8593 + 32 -154.1519347868 0.311E-03 0.5413810853 0.0230441560 204.1389 + 35 -154.1519297934 0.287E-03 0.5414621488 0.0230361257 212.4503 + 38 -154.1520297007 0.285E-03 0.5418925232 0.0230628263 214.5893 + 40 -154.1521216583 0.278E-03 0.5425446529 0.0230764536 223.9513 + 42 -154.1522128825 0.264E-03 0.5431414168 0.0230922650 225.8896 + 43 -154.1521230939 0.264E-03 0.5426483265 0.0230738144 231.9353 + 46 -154.1521449835 0.254E-03 0.5431425833 0.0230689933 235.8773 + 47 -154.1520496529 0.244E-03 0.5426196935 0.0230493675 246.5463 + 50 -154.1520936723 0.221E-03 0.5428588105 0.0230583623 249.5424 + 52 -154.1520476876 0.215E-03 0.5425325250 0.0230508501 250.6753 + 53 -154.1520602359 0.211E-03 0.5426680831 0.0230519723 252.2514 + 54 -154.1520295778 0.214E-03 0.5426226721 0.0230424285 255.3375 + 55 -154.1520294951 0.210E-03 0.5426716056 0.0230409615 257.1573 + 58 -154.1519690795 0.205E-03 0.5424067417 0.0230280085 272.1907 + 65 -154.1520310726 0.204E-03 0.5426478734 0.0230431376 275.7816 + 69 -154.1520606341 0.200E-03 0.5429182267 0.0230459325 286.6989 +========== ================= =========== =============== =============== ================= + n_d = 559151 + Using pt2-matching weight in selection + # PT2 weight 0.1964723 3.375000 + # Total weight 0.1964723 3.634766 + +.. >>>>> [ RES MEM : 6.773449 GB ] [ VIRT MEM : 10.908016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1104.516558 s ] [ CPU TIME: 77553.956024 s ] <<<<< .. + +* Number of generators 393855 + +.. >>>>> [ RES MEM : 6.773449 GB ] [ VIRT MEM : 10.908016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1104.517739 s ] [ CPU TIME: 77554.041565 s ] <<<<< .. + +* Number of selectors 393855 +* Number of comb teeth 100 +* pt2_n_tasks_max 40 + Using pt2-matching weight in selection + # PT2 weight 0.2430088 2.958821 + # Total weight 0.2430088 3.186555 +* Correlation ratio 0.8367934776940024 + +Summary at N_det = 395380 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07093646 -154.04530563 +# Excit. (au) 0.00000000 0.02563084 +# Excit. (eV) 0.00000000 0.69745086 +# PT2 -0.09284487 0.00016438 -0.10679846 0.00020172 +# rPT2 -0.09101324 0.00016114 -0.10439167 0.00019717 +# +# E+PT2 -154.16378133 0.00016438 -154.15210409 0.00020172 +# E+rPT2 -154.16194970 0.00016114 -154.14969730 0.00019717 +# Excit. (au) 0.00000000 0.00023247 0.01167725 0.00026021 +# Excit. (eV) 0.00000000 0.00632576 0.31775418 0.00708073 +# ============ ============================= ============================= + + N_det = 395380 + N_states = 2 + N_sop = 68156 + + * State 1 + < S^2 > = 1.904160876362528E-012 + E = -154.070936463125 + Variance = 0.476426495350112 + PT norm = 0.141862055130763 + PT2 = -9.284486849711956E-002 + rPT2 = -9.101324133295777E-002 + E+PT2 = -154.163781331622 +/- 1.643791301450097E-004 + E+rPT2 = -154.161949704458 +/- 1.611362877039735E-004 + + * State 2 + < S^2 > = 1.215574960937883E-012 + E = -154.045305626512 + Variance = 0.543142756335742 + PT norm = 0.151839831891088 + PT2 = -0.106798458723655 + rPT2 = -0.104391673760995 + E+PT2 = -154.152104085236 +/- 2.017167922921438E-004 + E+rPT2 = -154.149697300273 +/- 1.971709500748797E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.563083661291898E-002 0.697450861322698 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.167724638638340E-002 0.317754183098159 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.225240418486351E-002 0.333405030083943 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.341895958407 + Vee = 148.970139586323 + Vecp = 0.000000000000000E+000 + T = 153.851000301913 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.786076860953 + Vee = 148.574211341433 + Vecp = 0.000000000000000E+000 + T = 153.716740285963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1308 -154.18403582 + -0.1587 -154.18372826 + -0.2216 -154.18047546 + -0.2635 -154.17947767 + -0.3190 -154.17801186 + -0.3683 -154.17704342 + -0.4032 -154.17659798 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1638 -154.17296555 0.01107027 0.30123761 + -0.3618 -154.19256368 -0.00883542 -0.24042418 + -0.2830 -154.20628333 -0.02580787 -0.70226807 + -0.2008 -154.08235166 0.09712601 2.64293437 + -0.3233 -154.12485724 0.05315462 1.44641139 + -0.3292 -154.15513096 0.02191246 0.59626875 + -0.3331 -154.18271251 -0.00611453 -0.16638501 + =========== =================== =================== =================== + +* Number of unique beta determinants 135670 +* Number of unique alpha determinants 135670 + +.. >>>>> [ RES MEM : 6.694107 GB ] [ VIRT MEM : 10.921520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1126.321322 s ] [ CPU TIME: 79103.743120 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 953714 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.665733512490988 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0708120261 0.000099 0.248E-02 -154.0449945315 0.000129 0.417E-02 + 2 -154.0794504912 0.000002 0.211E-03 -154.0598023177 0.000003 0.524E-03 + 3 -154.0796706801 0.000000 0.348E-04 -154.0602216126 0.000000 0.835E-04 + 4 -154.0797532183 0.000000 0.111E-04 -154.0603836977 0.000000 0.258E-04 + 5 -154.0797721142 0.000000 0.591E-06 -154.0604398773 0.000000 0.262E-05 + 6 -154.0797734365 0.000000 0.596E-07 -154.0604464536 0.000000 0.331E-06 + 7 -154.0797735635 0.000000 0.481E-08 -154.0604472120 0.000000 0.300E-07 + 8 -154.0797735734 0.000000 0.377E-09 -154.0604472709 0.000000 0.242E-08 + 9 -154.0797735742 0.000000 0.355E-10 -154.0604472758 0.000000 0.194E-09 + 10 -154.0797735743 0.000000 0.324E-11 -154.0604472762 0.000000 0.145E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.684208 GB ] [ VIRT MEM : 11.160698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1332.193975 s ] [ CPU TIME: 93597.253775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.789040 GB ] [ VIRT MEM : 10.093792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1332.308615 s ] [ CPU TIME: 93603.277793 s ] <<<<< .. + +* Energy of state 1 -154.0797735742826 +* S^2 of state 1 0.1836065337158135E-11 +* Energy of state 2 -154.0604472761604 +* S^2 of state 2 0.3736177393745204E-11 +* Saved determinants 953714 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2430088 2.958821 + # Total weight 0.2430088 3.234023 + +.. >>>>> [ RES MEM : 5.611008 GB ] [ VIRT MEM : 9.917004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1346.953766 s ] [ CPU TIME: 93807.519396 s ] <<<<< .. + +* Number of generators 947582 + +.. >>>>> [ RES MEM : 5.611008 GB ] [ VIRT MEM : 9.917004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1346.956153 s ] [ CPU TIME: 93807.691377 s ] <<<<< .. + +* Number of selectors 947582 +* Number of comb teeth 100 +* pt2_n_tasks_max 95 +* PT2 Energy denominator -154.0797735742826 +* PT2 Energy denominator -154.0604472761604 + +.. >>>>> [ RES MEM : 5.964184 GB ] [ VIRT MEM : 10.274525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1347.718322 s ] [ CPU TIME: 93856.827478 s ] <<<<< .. + +* Number of generators 937962 + +.. >>>>> [ RES MEM : 5.964184 GB ] [ VIRT MEM : 10.274525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1347.720663 s ] [ CPU TIME: 93856.996104 s ] <<<<< .. + +* Number of selectors 937962 +* Number of comb teeth 100 +* pt2_n_tasks_max 94 +* Number of tasks 1227061 +* Number of fragmented tasks 23823 +* Number of threads for PT2 72 +* Memory (Gb) 10.50078055165708 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1667439080 0.472E-03 0.4610769403 0.0180856637 103.3067 + 4 -154.1661149844 0.758E-03 0.4551658695 0.0180264040 132.0867 + 5 -154.1663751553 0.744E-03 0.4571549446 0.0180808639 156.8024 + 6 -154.1667516259 0.718E-03 0.4582293765 0.0182251838 167.4037 + 11 -154.1659346693 0.636E-03 0.4553367093 0.0179807499 172.9670 + 13 -154.1662205682 0.514E-03 0.4563824382 0.0180480845 183.1510 + 14 -154.1663091480 0.483E-03 0.4564955765 0.0180877740 186.3627 + 15 -154.1664647055 0.476E-03 0.4575145129 0.0181195397 204.8397 + 18 -154.1663644154 0.389E-03 0.4562948450 0.0181192190 220.9933 + 20 -154.1663490766 0.369E-03 0.4562617855 0.0181170782 250.6727 + 27 -154.1662101993 0.344E-03 0.4557167100 0.0180802476 264.4197 + 29 -154.1663454373 0.355E-03 0.4565032842 0.0181021641 291.7117 + 32 -154.1665131374 0.347E-03 0.4576253782 0.0181252957 295.2817 + 33 -154.1664905309 0.337E-03 0.4575667223 0.0181163507 298.3787 + 34 -154.1664797863 0.327E-03 0.4573853437 0.0181149525 310.6047 + 35 -154.1664836137 0.318E-03 0.4574488418 0.0181163801 318.9963 + 37 -154.1663566041 0.320E-03 0.4562299454 0.0181105342 331.7737 + 41 -154.1664381211 0.306E-03 0.4564384434 0.0181348826 362.1417 + 43 -154.1664071097 0.283E-03 0.4564539067 0.0181223178 372.8407 + 47 -154.1664358372 0.264E-03 0.4567815139 0.0181215917 383.7877 + 52 -154.1665486323 0.244E-03 0.4575452369 0.0181402257 388.1607 + 55 -154.1664769749 0.235E-03 0.4570459994 0.0181276553 396.5797 + 58 -154.1664976119 0.244E-03 0.4570526163 0.0181368251 402.6152 + 59 -154.1665464896 0.245E-03 0.4572056995 0.0181517473 404.6980 + 62 -154.1664682998 0.241E-03 0.4566636962 0.0181391820 410.1187 + 65 -154.1664927046 0.232E-03 0.4570846556 0.0181337020 430.8547 + 71 -154.1665358492 0.221E-03 0.4572155106 0.0181439379 455.8277 + 78 -154.1666251897 0.218E-03 0.4579194898 0.0181579061 494.6671 + 84 -154.1666696188 0.212E-03 0.4582233330 0.0181640720 500.1748 + 95 -154.1665723582 0.197E-03 0.4575815275 0.0181499018 503.7337 + 96 -154.1665821997 0.195E-03 0.4575932832 0.0181530444 520.2061 + 100 -154.1667040729 0.197E-03 0.4584984204 0.0181714575 524.6177 + 104 -154.1666591760 0.195E-03 0.4580321531 0.0181707025 566.3797 + 115 -154.1664642780 0.180E-03 0.4571670684 0.0181258801 570.6907 + 119 -154.1664974503 0.176E-03 0.4573929777 0.0181309571 572.0957 + 122 -154.1664873693 0.172E-03 0.4573326190 0.0181282303 587.6663 + 123 -154.1664772869 0.171E-03 0.4572619482 0.0181264675 593.9755 + 125 -154.1664804933 0.168E-03 0.4573077476 0.0181252364 626.9513 + 128 -154.1664654887 0.166E-03 0.4571991184 0.0181226841 628.7563 + 131 -154.1664526774 0.167E-03 0.4572463794 0.0181135985 631.6983 + 139 -154.1663623055 0.163E-03 0.4566131259 0.0180989154 632.8982 + 142 -154.1663518917 0.164E-03 0.4565948692 0.0180946861 643.7542 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.737469 GB ] [ VIRT MEM : 11.976501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1995.922038 s ] [ CPU TIME: 139983.611875 s ] <<<<< .. + +* Number of generators 946596 + +.. >>>>> [ RES MEM : 7.737469 GB ] [ VIRT MEM : 11.976501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1995.924492 s ] [ CPU TIME: 139983.786350 s ] <<<<< .. + +* Number of selectors 946596 +* Number of comb teeth 100 +* pt2_n_tasks_max 95 +* Number of tasks 1202378 +* Number of fragmented tasks 25211 +* Number of threads for PT2 72 +* Memory (Gb) 10.50124577775598 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1545769543 0.193E-02 0.5006908307 0.0193340773 204.4177 + 5 -154.1546523789 0.115E-02 0.4990143740 0.0194034645 224.1232 + 6 -154.1541950953 0.103E-02 0.4959856174 0.0193087743 229.5512 + 7 -154.1544023992 0.821E-03 0.4963944692 0.0193690020 238.2402 + 8 -154.1548640976 0.854E-03 0.5010789987 0.0193804992 263.1772 + 9 -154.1552714667 0.882E-03 0.5033308483 0.0194565191 282.2672 + 12 -154.1553912777 0.688E-03 0.5032008000 0.0195060408 310.0042 + 14 -154.1553959231 0.587E-03 0.5019777368 0.0195523384 347.5672 + 18 -154.1560844850 0.566E-03 0.5046795535 0.0197282688 379.8002 + 27 -154.1563066004 0.434E-03 0.5059595726 0.0197681420 395.6852 + 28 -154.1564592340 0.445E-03 0.5068506604 0.0197932587 422.5370 + 29 -154.1564742643 0.430E-03 0.5067207275 0.0198028599 426.6442 + 30 -154.1564251173 0.418E-03 0.5065474819 0.0197897322 450.5002 + 32 -154.1561808779 0.400E-03 0.5055192296 0.0197307583 454.4992 + 34 -154.1562186938 0.375E-03 0.5064193404 0.0197190113 458.9172 + 35 -154.1562026071 0.365E-03 0.5063474205 0.0197159404 470.8162 + 36 -154.1560472357 0.387E-03 0.5052471675 0.0196938535 485.8342 + 37 -154.1560465490 0.367E-03 0.5053561407 0.0196870374 506.3832 + 40 -154.1560957995 0.356E-03 0.5056715077 0.0196977462 515.5732 + 41 -154.1559848579 0.365E-03 0.5049126063 0.0196802987 524.5463 + 42 -154.1558979238 0.366E-03 0.5044229990 0.0196660596 526.9392 + 43 -154.1558553029 0.360E-03 0.5040240113 0.0196638916 539.8140 + 46 -154.1557639321 0.379E-03 0.5035325722 0.0196462681 542.0662 + 47 -154.1557956305 0.372E-03 0.5037938382 0.0196504587 572.6822 + 50 -154.1556533443 0.351E-03 0.5030261057 0.0196262381 592.4373 + 51 -154.1556442446 0.344E-03 0.5029778807 0.0196244881 600.7952 + 58 -154.1555650522 0.305E-03 0.5030824861 0.0195952518 608.1422 + 62 -154.1556686760 0.296E-03 0.5036775550 0.0196099428 625.5692 + 63 -154.1556359754 0.293E-03 0.5034432911 0.0196053260 628.4133 + 67 -154.1555921230 0.280E-03 0.5030836415 0.0196003105 634.9562 + 68 -154.1555940181 0.276E-03 0.5031279492 0.0195994507 642.5072 + 69 -154.1555973171 0.272E-03 0.5031230691 0.0196004134 661.7543 + 71 -154.1555428753 0.271E-03 0.5027565050 0.0195910336 668.6503 + 74 -154.1556073023 0.267E-03 0.5032579077 0.0195994587 679.8632 + 77 -154.1556174603 0.260E-03 0.5033339343 0.0196007622 687.8792 + 78 -154.1556082190 0.256E-03 0.5033462909 0.0195972452 720.6482 + 84 -154.1556455525 0.250E-03 0.5036599135 0.0195988562 727.9102 + 87 -154.1556410716 0.237E-03 0.5035503526 0.0195993692 773.1652 + 104 -154.1555884047 0.196E-03 0.5031314411 0.0195876853 784.3132 + 105 -154.1555877735 0.194E-03 0.5030985563 0.0195886363 788.8504 + 107 -154.1556093620 0.192E-03 0.5033546505 0.0195892250 795.3303 + 108 -154.1556104787 0.190E-03 0.5033203141 0.0195908146 806.4902 + 109 -154.1556140230 0.188E-03 0.5034439355 0.0195881325 810.4896 + 111 -154.1556428782 0.186E-03 0.5036889778 0.0195911510 822.3372 + 115 -154.1556989097 0.183E-03 0.5039023285 0.0196064023 825.7654 + 118 -154.1557201971 0.181E-03 0.5041098081 0.0196062233 832.8088 + 119 -154.1557116350 0.180E-03 0.5041654237 0.0196013917 840.9190 + 120 -154.1557213745 0.178E-03 0.5043229551 0.0196001826 856.9739 + 123 -154.1557115596 0.175E-03 0.5042438186 0.0195978348 870.9145 + 125 -154.1557072682 0.172E-03 0.5042302119 0.0195961832 911.8812 +========== ================= =========== =============== =============== ================= + n_d = 1348755 + Using pt2-matching weight in selection + # PT2 weight 0.2430088 2.958821 + # Total weight 0.2430088 3.234023 + +.. >>>>> [ RES MEM : 7.409523 GB ] [ VIRT MEM : 11.375698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2912.801235 s ] [ CPU TIME: 205293.823260 s ] <<<<< .. + +* Number of generators 947582 + +.. >>>>> [ RES MEM : 7.409523 GB ] [ VIRT MEM : 11.375698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2912.803581 s ] [ CPU TIME: 205293.992387 s ] <<<<< .. + +* Number of selectors 947582 +* Number of comb teeth 100 +* pt2_n_tasks_max 95 + Using pt2-matching weight in selection + # PT2 weight 0.4029080 2.379433 + # Total weight 0.4029080 2.600746 +* Correlation ratio 0.8482618185568619 + +Summary at N_det = 953714 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07977357 -154.06044728 +# Excit. (au) 0.00000000 0.01932630 +# Excit. (eV) 0.00000000 0.52589556 +# PT2 -0.08659396 0.00016406 -0.09525280 0.00017111 +# rPT2 -0.08505462 0.00016114 -0.09342236 0.00016782 +# +# E+PT2 -154.16636753 0.00016406 -154.15570007 0.00017111 +# E+rPT2 -154.16482819 0.00016114 -154.15386963 0.00016782 +# Excit. (au) 0.00000000 0.00023201 0.01066746 0.00023705 +# Excit. (eV) 0.00000000 0.00631332 0.29027635 0.00645048 +# ============ ============================= ============================= + + N_det = 953714 + N_states = 2 + N_sop = 122994 + + * State 1 + < S^2 > = 1.836065337158135E-012 + E = -154.079773574283 + Variance = 0.456653952191236 + PT norm = 0.134529601317588 + PT2 = -8.659395532430114E-002 + rPT2 = -8.505461866541929E-002 + E+PT2 = -154.166367529607 +/- 1.640559707764395E-004 + E+rPT2 = -154.164828192948 +/- 1.611396313047194E-004 + + * State 2 + < S^2 > = 3.736177393745204E-012 + E = -154.060447276160 + Variance = 0.504229797527815 + PT norm = 0.139975656574270 + PT2 = -9.525279843490195E-002 + rPT2 = -9.342235696469003E-002 + E+PT2 = -154.155700074595 +/- 1.711099236014405E-004 + E+rPT2 = -154.153869633125 +/- 1.678217608884162E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.932629812225173E-002 0.525895563812758 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.066745501165092E-002 0.290276349475342 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.095855982299554E-002 0.298197717961034 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.341003291326 + Vee = 148.950650880132 + Vecp = 0.000000000000000E+000 + T = 153.860759229867 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.923010299994 + Vee = 148.662294183341 + Vecp = 0.000000000000000E+000 + T = 153.750449233448 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0910 -154.20591634 + -0.1308 -154.18655492 + -0.1587 -154.18559535 + -0.2216 -154.18234509 + -0.2635 -154.18118155 + -0.3190 -154.17972474 + -0.3683 -154.17871860 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1044 -154.18940413 0.01651220 0.44932015 + -0.1638 -154.17551127 0.01104365 0.30051310 + -0.3618 -154.19031680 -0.00472145 -0.12847736 + -0.2830 -154.21315341 -0.03080832 -0.83833742 + -0.2008 -154.14753443 0.03364713 0.91558535 + -0.3233 -154.18048833 -0.00076359 -0.02077827 + -0.3292 -154.20376111 -0.02504251 -0.68144178 + =========== =================== =================== =================== + +* Number of unique beta determinants 285822 +* Number of unique alpha determinants 285822 + +.. >>>>> [ RES MEM : 6.776562 GB ] [ VIRT MEM : 11.125187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2995.060718 s ] [ CPU TIME: 211108.320839 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2300903 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.895952384918928 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0796839058 0.000037 0.227E-02 -154.0602960058 0.000081 0.228E-02 + 2 -154.0877433076 0.000001 0.137E-03 -154.0689144394 0.000002 0.317E-03 + 3 -154.0878967343 0.000000 0.246E-04 -154.0691533203 0.000000 0.478E-04 + 4 -154.0879528157 0.000000 0.985E-05 -154.0692654300 0.000000 0.175E-04 + 5 -154.0879718253 0.000000 0.645E-06 -154.0693129427 0.000000 0.228E-05 + 6 -154.0879734427 0.000000 0.950E-07 -154.0693189685 0.000000 0.338E-06 + 7 -154.0879736376 0.000000 0.933E-08 -154.0693197564 0.000000 0.334E-07 + 8 -154.0879736588 0.000000 0.143E-08 -154.0693198228 0.000000 0.292E-08 + 9 -154.0879736615 0.000000 0.132E-09 -154.0693198288 0.000000 0.288E-09 + 10 -154.0879736618 0.000000 0.163E-10 -154.0693198294 0.000000 0.258E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.877506 GB ] [ VIRT MEM : 13.630821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3794.780760 s ] [ CPU TIME: 267250.593146 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.717510 GB ] [ VIRT MEM : 11.058544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3795.025696 s ] [ CPU TIME: 267257.338697 s ] <<<<< .. + +* Energy of state 1 -154.0879736617706 +* S^2 of state 1 0.1637033402431518E-11 +* Energy of state 2 -154.0693198294469 +* S^2 of state 2 0.6171007243574363E-11 +* Saved determinants 2300903 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4029080 2.379433 + # Total weight 0.4029080 2.635242 + +.. >>>>> [ RES MEM : 6.164089 GB ] [ VIRT MEM : 10.506458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3830.933266 s ] [ CPU TIME: 267691.870769 s ] <<<<< .. + +* Number of generators 2280038 + +.. >>>>> [ RES MEM : 6.164089 GB ] [ VIRT MEM : 10.506458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3830.938538 s ] [ CPU TIME: 267692.239207 s ] <<<<< .. + +* Number of selectors 2280038 +* Number of comb teeth 100 +* pt2_n_tasks_max 229 +* PT2 Energy denominator -154.0879736617706 +* PT2 Energy denominator -154.0693198294469 + +.. >>>>> [ RES MEM : 7.000172 GB ] [ VIRT MEM : 11.345894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3832.857754 s ] [ CPU TIME: 267787.844729 s ] <<<<< .. + +* Number of generators 2256801 + +.. >>>>> [ RES MEM : 7.000172 GB ] [ VIRT MEM : 11.345894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3832.862955 s ] [ CPU TIME: 267788.218815 s ] <<<<< .. + +* Number of selectors 2256801 +* Number of comb teeth 100 +* pt2_n_tasks_max 226 +* Number of tasks 2923319 +* Number of fragmented tasks 28739 +* Number of threads for PT2 72 +* Memory (Gb) 25.30871543761343 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1658117181 0.185E-02 0.4190924150 0.0157199656 273.9462 + 4 -154.1667205855 0.159E-02 0.4247830798 0.0158856027 277.8463 + 5 -154.1667019639 0.100E-02 0.4250654617 0.0158681329 325.3459 + 6 -154.1670715658 0.896E-03 0.4281520340 0.0159132078 341.5241 + 7 -154.1673973596 0.824E-03 0.4310060444 0.0159545032 409.1260 + 9 -154.1671590733 0.622E-03 0.4298501157 0.0159042859 423.9671 + 10 -154.1675250682 0.670E-03 0.4323030966 0.0159526736 431.7702 + 11 -154.1676477615 0.632E-03 0.4325882847 0.0159955630 435.2656 + 12 -154.1676646744 0.576E-03 0.4323873301 0.0160049996 479.4180 + 13 -154.1677918094 0.544E-03 0.4335724672 0.0160106910 486.2002 + 15 -154.1684203225 0.691E-03 0.4365414800 0.0161428619 574.1938 + 18 -154.1683922157 0.589E-03 0.4365767914 0.0161285346 584.8851 + 19 -154.1686259534 0.550E-03 0.4378191367 0.0161746043 589.9030 + 20 -154.1686040897 0.522E-03 0.4378249944 0.0161680549 599.4112 + 21 -154.1685547508 0.499E-03 0.4372882519 0.0161672412 647.1792 + 23 -154.1684803639 0.472E-03 0.4371476729 0.0161425290 715.3995 + 29 -154.1685366992 0.428E-03 0.4375903473 0.0161507812 790.9051 + 32 -154.1684547033 0.388E-03 0.4372972172 0.0161405385 824.1746 + 33 -154.1684706568 0.377E-03 0.4374604144 0.0161427962 825.8734 + 35 -154.1686744995 0.387E-03 0.4388769299 0.0161719671 863.7538 + 39 -154.1686248944 0.363E-03 0.4383019102 0.0161799121 880.7250 + 42 -154.1686223709 0.342E-03 0.4385375760 0.0161724252 922.6271 + 43 -154.1687196455 0.338E-03 0.4390747239 0.0161912506 954.1020 + 47 -154.1687118841 0.316E-03 0.4391850730 0.0161820916 1014.4571 + 49 -154.1688009008 0.310E-03 0.4396921091 0.0161980974 1036.0041 + 52 -154.1688575947 0.311E-03 0.4399230434 0.0162091613 1047.1868 + 53 -154.1688596350 0.297E-03 0.4398791850 0.0162124394 1072.4170 + 54 -154.1688475747 0.292E-03 0.4398085206 0.0162105328 1074.2840 + 58 -154.1687845519 0.283E-03 0.4393886294 0.0162011769 1096.4145 + 61 -154.1688308207 0.277E-03 0.4398834807 0.0161982507 1106.2971 + 62 -154.1688291354 0.273E-03 0.4398963089 0.0161963359 1130.1039 + 63 -154.1688649368 0.271E-03 0.4401565919 0.0162023094 1140.3156 + 67 -154.1689120645 0.257E-03 0.4405546276 0.0162090388 1146.8160 + 69 -154.1689731387 0.253E-03 0.4407956085 0.0162235264 1218.6206 + 73 -154.1689703908 0.236E-03 0.4406291493 0.0162287316 1246.4075 + 78 -154.1689762117 0.232E-03 0.4407463317 0.0162267647 1266.1883 + 81 -154.1689610204 0.223E-03 0.4405878868 0.0162279245 1294.9991 + 86 -154.1689659876 0.216E-03 0.4403187695 0.0162366335 1359.0221 + 93 -154.1690120610 0.208E-03 0.4407804319 0.0162408097 1391.5710 + 96 -154.1690452331 0.209E-03 0.4407218462 0.0162544920 1447.1619 + 104 -154.1690357145 0.204E-03 0.4407608625 0.0162491659 1461.1768 + 105 -154.1690790399 0.207E-03 0.4409927517 0.0162584720 1474.4052 + 109 -154.1690771902 0.203E-03 0.4409520617 0.0162586411 1512.6946 + 114 -154.1690203512 0.199E-03 0.4408087377 0.0162430689 1551.2779 + 120 -154.1690484563 0.197E-03 0.4408766316 0.0162513725 1573.7810 + 124 -154.1690699663 0.194E-03 0.4408990681 0.0162576547 1593.3091 + 125 -154.1690872121 0.193E-03 0.4410304955 0.0162601471 1617.3641 + 131 -154.1690753382 0.183E-03 0.4410408308 0.0162570349 1634.0444 + 134 -154.1690184967 0.182E-03 0.4407247415 0.0162458313 1652.3140 + 136 -154.1689795384 0.182E-03 0.4404335455 0.0162413428 1654.3850 + 137 -154.1689519175 0.178E-03 0.4402687848 0.0162361207 1716.0341 + 148 -154.1689781893 0.168E-03 0.4405089309 0.0162375570 1737.3083 + 152 -154.1689302940 0.167E-03 0.4402527213 0.0162285710 1766.7642 + 153 -154.1689235226 0.166E-03 0.4401806993 0.0162282308 1811.6370 + 155 -154.1689090248 0.164E-03 0.4401170893 0.0162262088 1850.6591 + 165 -154.1688086142 0.151E-03 0.4393675108 0.0162141567 1879.4025 + 166 -154.1687941770 0.151E-03 0.4392169115 0.0162137631 1889.2060 + 170 -154.1687882605 0.152E-03 0.4392044325 0.0162119882 1932.3666 + 174 -154.1687738224 0.149E-03 0.4390508570 0.0162117624 1942.1220 + 181 -154.1688047572 0.145E-03 0.4389217776 0.0162286676 2038.4144 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.718517 GB ] [ VIRT MEM : 13.645748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5881.809207 s ] [ CPU TIME: 413393.499529 s ] <<<<< .. + +* Number of generators 2274486 + +.. >>>>> [ RES MEM : 9.718517 GB ] [ VIRT MEM : 13.645748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5881.814640 s ] [ CPU TIME: 413393.890133 s ] <<<<< .. + +* Number of selectors 2274486 +* Number of comb teeth 100 +* pt2_n_tasks_max 228 +* Number of tasks 2852989 +* Number of fragmented tasks 30839 +* Number of threads for PT2 72 +* Memory (Gb) 25.30966650404036 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1565469426 0.261E-02 0.4658206867 0.0176784931 469.4049 + 4 -154.1562779127 0.186E-02 0.4665648198 0.0175670029 511.5282 + 6 -154.1567393089 0.117E-02 0.4710902646 0.0175840391 562.8464 + 7 -154.1564534819 0.103E-02 0.4684593852 0.0175590298 583.5478 + 8 -154.1570374490 0.106E-02 0.4719708114 0.0176502855 618.7132 + 9 -154.1567719447 0.104E-02 0.4717976958 0.0175601331 721.0408 + 12 -154.1566804888 0.773E-03 0.4713470114 0.0175404819 751.7020 + 13 -154.1566875647 0.709E-03 0.4722397186 0.0175132787 768.1690 + 14 -154.1567242499 0.657E-03 0.4723816144 0.0175256061 792.6845 + 15 -154.1566390512 0.617E-03 0.4722009947 0.0175003010 810.1540 + 16 -154.1566602955 0.558E-03 0.4726999343 0.0174972488 815.7630 + 17 -154.1567619010 0.534E-03 0.4734233914 0.0175117230 843.7848 + 18 -154.1569818639 0.550E-03 0.4744423069 0.0175574980 879.6082 + 19 -154.1569085004 0.522E-03 0.4738696356 0.0175479432 967.3398 + 22 -154.1570832879 0.499E-03 0.4749860761 0.0175790588 999.8562 + 23 -154.1567880999 0.516E-03 0.4736927299 0.0175104101 1032.0390 + 25 -154.1565562100 0.500E-03 0.4722677071 0.0174675767 1043.8490 + 26 -154.1565670123 0.474E-03 0.4722448778 0.0174724389 1055.1621 + 27 -154.1566146766 0.459E-03 0.4724618310 0.0174829918 1101.2356 + 28 -154.1567197106 0.455E-03 0.4730112811 0.0175044951 1119.9420 + 29 -154.1568499800 0.458E-03 0.4734484051 0.0175416888 1153.6899 + 30 -154.1568996814 0.445E-03 0.4736858306 0.0175526665 1189.8470 + 31 -154.1570573090 0.465E-03 0.4745723782 0.0175827087 1202.7510 + 32 -154.1570960792 0.452E-03 0.4742641035 0.0176066554 1248.7010 + 34 -154.1572300363 0.435E-03 0.4754270530 0.0176199874 1266.9330 + 35 -154.1572137511 0.423E-03 0.4754495872 0.0176132214 1378.5843 + 39 -154.1572483418 0.375E-03 0.4754749832 0.0176206594 1398.4369 + 42 -154.1572033130 0.353E-03 0.4750295872 0.0176186600 1430.9351 + 43 -154.1571170375 0.356E-03 0.4746109531 0.0176005714 1448.3876 + 45 -154.1570500886 0.343E-03 0.4742686808 0.0175881791 1494.8734 + 47 -154.1572025627 0.351E-03 0.4750569235 0.0176202440 1518.5426 + 48 -154.1572829808 0.353E-03 0.4754755772 0.0176371167 1521.9841 + 49 -154.1572414100 0.348E-03 0.4754541636 0.0176243300 1524.5369 + 50 -154.1572855086 0.342E-03 0.4756407933 0.0176349172 1558.9657 + 51 -154.1572198838 0.341E-03 0.4753308376 0.0176221938 1600.2400 + 52 -154.1572419707 0.335E-03 0.4756113360 0.0176229847 1629.9350 + 58 -154.1573336827 0.325E-03 0.4760867259 0.0176407397 1692.2241 + 62 -154.1572981632 0.320E-03 0.4759507501 0.0176322860 1708.3020 + 63 -154.1572865983 0.315E-03 0.4758711912 0.0176298585 1714.5763 + 67 -154.1573799281 0.308E-03 0.4762795444 0.0176503466 1742.4647 + 68 -154.1573702866 0.304E-03 0.4762831241 0.0176464626 1747.1100 + 69 -154.1573247720 0.303E-03 0.4761214367 0.0176345718 1790.3769 + 71 -154.1573535549 0.286E-03 0.4760118936 0.0176483008 1810.3178 + 73 -154.1573591062 0.278E-03 0.4758984969 0.0176564107 1864.5409 + 76 -154.1573388015 0.268E-03 0.4756940456 0.0176546977 1871.0609 + 77 -154.1573529157 0.265E-03 0.4757713060 0.0176570459 1872.1904 + 78 -154.1573525021 0.262E-03 0.4757215661 0.0176584385 1902.8299 + 80 -154.1573153657 0.257E-03 0.4756404843 0.0176484548 2019.7257 + 87 -154.1573320210 0.247E-03 0.4756760179 0.0176534680 2023.5090 + 91 -154.1574075118 0.246E-03 0.4760833200 0.0176679360 2027.0680 + 93 -154.1574535561 0.240E-03 0.4765031648 0.0176718675 2047.6379 + 96 -154.1574929007 0.238E-03 0.4769375460 0.0176730371 2072.3029 + 97 -154.1574918135 0.235E-03 0.4770156203 0.0176702225 2151.4766 + 104 -154.1574640804 0.227E-03 0.4768826201 0.0176646493 2175.5970 + 105 -154.1574540372 0.226E-03 0.4768492578 0.0176621317 2203.2654 + 110 -154.1574560309 0.214E-03 0.4767885099 0.0176655193 2206.0159 + 111 -154.1574640583 0.212E-03 0.4768180349 0.0176672923 2271.3893 + 113 -154.1574726371 0.209E-03 0.4769069738 0.0176671659 2282.9977 + 120 -154.1574267289 0.207E-03 0.4763555489 0.0176670461 2346.2674 + 123 -154.1573944586 0.201E-03 0.4761838481 0.0176603156 2351.6720 + 125 -154.1574183036 0.198E-03 0.4764609766 0.0176599697 2372.1589 + 127 -154.1574405837 0.196E-03 0.4764294450 0.0176685617 2380.7587 + 128 -154.1574541669 0.195E-03 0.4765307805 0.0176704616 2405.2727 + 136 -154.1575872818 0.193E-03 0.4775362016 0.0176875552 2442.7462 + 138 -154.1575480480 0.190E-03 0.4775298860 0.0176730024 2456.5186 + 139 -154.1575634699 0.189E-03 0.4776415073 0.0176752381 2465.7079 + 142 -154.1575864782 0.188E-03 0.4777705421 0.0176799495 2470.8509 + 143 -154.1576059637 0.188E-03 0.4778778379 0.0176835673 2501.1287 + 144 -154.1575920530 0.187E-03 0.4777968919 0.0176815786 2504.7119 + 145 -154.1575770668 0.186E-03 0.4776363004 0.0176808972 2531.1737 + 150 -154.1575661509 0.181E-03 0.4777354456 0.0176747845 2563.6157 + 152 -154.1574850439 0.177E-03 0.4773378268 0.0176560232 2566.9449 + 153 -154.1574865736 0.176E-03 0.4773591087 0.0176557232 2574.0625 + 154 -154.1574879279 0.175E-03 0.4773727302 0.0176558132 2591.7629 + 156 -154.1575193142 0.174E-03 0.4775145672 0.0176622324 2608.2493 + 157 -154.1575013607 0.174E-03 0.4774645986 0.0176576804 2612.4667 + 158 -154.1574929275 0.173E-03 0.4773925514 0.0176568241 2617.7115 + 160 -154.1574766778 0.174E-03 0.4773085867 0.0176530099 2643.2982 +========== ================= =========== =============== =============== ================= + n_d = 3253968 + Using pt2-matching weight in selection + # PT2 weight 0.4029080 2.379433 + # Total weight 0.4029080 2.635242 + +.. >>>>> [ RES MEM : 10.004570 GB ] [ VIRT MEM : 13.609459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8536.907000 s ] [ CPU TIME: 600869.293088 s ] <<<<< .. + +* Number of generators 2280038 + +.. >>>>> [ RES MEM : 10.004570 GB ] [ VIRT MEM : 13.609459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8536.912230 s ] [ CPU TIME: 600869.669320 s ] <<<<< .. + +* Number of selectors 2280038 +* Number of comb teeth 100 +* pt2_n_tasks_max 229 + Using pt2-matching weight in selection + # PT2 weight 0.5326480 1.877413 + # Total weight 0.5326480 2.079250 +* Correlation ratio 0.8586479281594506 + +Summary at N_det = 2300903 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08797366 -154.06931983 +# Excit. (au) 0.00000000 0.01865383 +# Excit. (eV) 0.00000000 0.50759683 +# PT2 -0.08091791 0.00014076 -0.08815685 0.00017359 +# rPT2 -0.07962436 0.00013851 -0.08662761 0.00017058 +# +# E+PT2 -154.16889157 0.00014076 -154.15747668 0.00017359 +# E+rPT2 -154.16759802 0.00013851 -154.15594744 0.00017058 +# Excit. (au) 0.00000000 0.00019906 0.01141490 0.00022349 +# Excit. (eV) 0.00000000 0.00541682 0.31061526 0.00608136 +# ============ ============================= ============================= + + N_det = 2300903 + N_states = 2 + N_sop = 220279 + + * State 1 + < S^2 > = 1.637033402431518E-012 + E = -154.087973661771 + Variance = 0.439451366144874 + PT norm = 0.127458666434113 + PT2 = -8.091791185011882E-002 + rPT2 = -7.962435749795717E-002 + E+PT2 = -154.168891573621 +/- 1.407597475734482E-004 + E+rPT2 = -154.167598019269 +/- 1.385095611818361E-004 + + * State 2 + < S^2 > = 6.171007243574363E-012 + E = -154.069319829447 + Variance = 0.477308586693432 + PT norm = 0.132864629911420 + PT2 = -8.815684832063223E-002 + rPT2 = -8.662761026068966E-002 + E+PT2 = -154.157476677768 +/- 1.735874955776042E-004 + E+rPT2 = -154.155947439708 +/- 1.705763102865659E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.865383232370732E-002 0.507596830240852 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.141489585319391E-002 0.310615258680481 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.165057956097826E-002 0.317028541534895 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.342754397165 + Vee = 148.936364795220 + Vecp = 0.000000000000000E+000 + T = 153.868596333130 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.047147231704 + Vee = 148.749355371685 + Vecp = 0.000000000000000E+000 + T = 153.778652423527 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0851 -154.20821221 + -0.0910 -154.20704440 + -0.1308 -154.18902270 + -0.1587 -154.18745629 + -0.2216 -154.18403150 + -0.2635 -154.18272575 + -0.3190 -154.18124617 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0934 -154.18243782 0.02577439 0.70135706 + -0.1044 -154.18678783 0.02025657 0.55120963 + -0.1638 -154.17668894 0.01233376 0.33561885 + -0.3618 -154.18918679 -0.00173050 -0.04708941 + -0.2830 -154.21490139 -0.03086989 -0.84001279 + -0.2008 -154.17650648 0.00621927 0.16923497 + -0.3233 -154.20450631 -0.02326014 -0.63294085 + =========== =================== =================== =================== + +* Number of unique beta determinants 615144 +* Number of unique alpha determinants 615144 + +.. >>>>> [ RES MEM : 8.390892 GB ] [ VIRT MEM : 12.939587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8874.566538 s ] [ CPU TIME: 624407.241865 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5552838 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.181547764688730 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0877847506 0.000100 0.140E-02 -154.0691178435 0.000071 0.147E-02 + 2 -154.0929360090 0.000001 0.690E-04 -154.0749729938 0.000002 0.126E-03 + 3 -154.0930145596 0.000000 0.138E-04 -154.0750770533 0.000000 0.154E-04 + 4 -154.0930375045 0.000000 0.400E-05 -154.0751082819 0.000000 0.334E-05 + 5 -154.0930464009 0.000000 0.370E-06 -154.0751192183 0.000000 0.839E-06 + 6 -154.0930473302 0.000000 0.662E-07 -154.0751215790 0.000000 0.153E-06 + 7 -154.0930474566 0.000000 0.692E-08 -154.0751219347 0.000000 0.159E-07 + 8 -154.0930474720 0.000000 0.861E-09 -154.0751219693 0.000000 0.162E-08 + 9 -154.0930474737 0.000000 0.806E-10 -154.0751219729 0.000000 0.181E-09 + 10 -154.0930474739 0.000000 0.864E-11 -154.0751219733 0.000000 0.207E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.200043 GB ] [ VIRT MEM : 19.743835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12206.067532 s ] [ CPU TIME: 855989.547499 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.821838 GB ] [ VIRT MEM : 13.372238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12206.715054 s ] [ CPU TIME: 855996.650864 s ] <<<<< .. + +* Energy of state 1 -154.0930474738502 +* S^2 of state 1 0.2151682173628669E-11 +* Energy of state 2 -154.0751219732995 +* S^2 of state 2 0.7538381124425471E-12 +* Saved determinants 5552838 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5326480 1.877413 + # Total weight 0.5326480 2.091418 + +.. >>>>> [ RES MEM : 8.332066 GB ] [ VIRT MEM : 12.518902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12293.161195 s ] [ CPU TIME: 856946.473203 s ] <<<<< .. + +* Number of generators 5474897 + +.. >>>>> [ RES MEM : 8.332066 GB ] [ VIRT MEM : 12.518902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12293.173406 s ] [ CPU TIME: 856947.350814 s ] <<<<< .. + +* Number of selectors 5474897 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.0930474738502 +* PT2 Energy denominator -154.0751219732995 + +.. >>>>> [ RES MEM : 10.229359 GB ] [ VIRT MEM : 14.421757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12297.971040 s ] [ CPU TIME: 857147.471206 s ] <<<<< .. + +* Number of generators 5410182 + +.. >>>>> [ RES MEM : 10.229359 GB ] [ VIRT MEM : 14.421757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12297.982460 s ] [ CPU TIME: 857147.482544 s ] <<<<< .. + +* Number of selectors 5410182 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6458209 +* Number of fragmented tasks 32329 +* Number of threads for PT2 72 +* Memory (Gb) 28.79861576534808 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1714346287 0.177E-02 0.4356211640 0.0153138816 603.0645 + 4 -154.1712730985 0.106E-02 0.4349560082 0.0152510938 704.3745 + 6 -154.1715686118 0.870E-03 0.4368352101 0.0152980312 775.8556 + 7 -154.1713272874 0.767E-03 0.4338524782 0.0153026055 811.4347 + 8 -154.1710458209 0.722E-03 0.4322706057 0.0152602251 957.7846 + 9 -154.1704661918 0.872E-03 0.4287593223 0.0151567095 1111.8705 + 11 -154.1702233150 0.853E-03 0.4271124708 0.0151279145 1291.5515 + 15 -154.1706030442 0.671E-03 0.4285149371 0.0152082905 1353.0174 + 19 -154.1702273032 0.624E-03 0.4270619225 0.0151243768 1468.6039 + 20 -154.1701615842 0.574E-03 0.4264466717 0.0151206206 1581.9145 + 22 -154.1703350167 0.564E-03 0.4269958416 0.0151653670 1592.9795 + 24 -154.1706155720 0.552E-03 0.4288350906 0.0152136340 1627.5764 + 25 -154.1707593668 0.532E-03 0.4299747726 0.0152267669 1732.3809 + 27 -154.1707951253 0.492E-03 0.4305770691 0.0152225966 1773.0215 + 28 -154.1707195080 0.480E-03 0.4297755629 0.0152196867 1796.7065 + 29 -154.1707150558 0.463E-03 0.4294586601 0.0152258096 1855.0616 + 30 -154.1707702314 0.451E-03 0.4299073665 0.0152275964 2079.0535 + 34 -154.1704636044 0.474E-03 0.4280939836 0.0151730740 2146.0405 + 36 -154.1704595032 0.445E-03 0.4280839612 0.0151695955 2154.6756 + 39 -154.1703834136 0.416E-03 0.4274448714 0.0151630947 2245.3931 + 40 -154.1703159921 0.411E-03 0.4268098337 0.0151561320 2255.2454 + 41 -154.1703533295 0.402E-03 0.4271324205 0.0151573356 2286.7714 + 42 -154.1703504516 0.393E-03 0.4269339417 0.0151635836 2347.6899 + 43 -154.1703718310 0.384E-03 0.4268368714 0.0151728720 2398.2829 + 44 -154.1704154182 0.378E-03 0.4271557306 0.0151789332 2434.2197 + 45 -154.1704429215 0.370E-03 0.4272465642 0.0151850171 2459.9599 + 46 -154.1704818512 0.364E-03 0.4273646495 0.0151967131 2510.3745 + 47 -154.1704543051 0.360E-03 0.4272942656 0.0151888165 2535.2466 + 48 -154.1704532515 0.352E-03 0.4274070041 0.0151838923 2669.1956 + 52 -154.1702364484 0.336E-03 0.4262692177 0.0151438084 2670.4946 + 54 -154.1702460930 0.324E-03 0.4262912729 0.0151467119 2728.6546 + 55 -154.1702564144 0.318E-03 0.4263026387 0.0151494630 2730.1406 + 58 -154.1702435697 0.310E-03 0.4261777198 0.0151493017 2862.9575 + 63 -154.1701398344 0.305E-03 0.4252334948 0.0151410097 2873.5286 + 64 -154.1701094161 0.301E-03 0.4249211707 0.0151396715 2968.8505 + 68 -154.1700091449 0.291E-03 0.4242358272 0.0151245310 3044.3636 + 71 -154.1699175108 0.277E-03 0.4236705640 0.0151090022 3195.6366 + 76 -154.1698754496 0.264E-03 0.4232188256 0.0151084986 3287.0456 + 77 -154.1699236107 0.265E-03 0.4235732399 0.0151153620 3355.4425 + 80 -154.1699039155 0.259E-03 0.4234831253 0.0151108799 3357.6795 + 86 -154.1697937180 0.247E-03 0.4227769181 0.0150929051 3486.3753 + 87 -154.1698398585 0.248E-03 0.4231711433 0.0150975745 3554.1875 + 93 -154.1698313779 0.236E-03 0.4232461053 0.0150938760 3645.2812 + 97 -154.1698942198 0.234E-03 0.4236347650 0.0151043763 3711.8876 + 103 -154.1698541115 0.224E-03 0.4233635169 0.0150980277 3821.6104 + 104 -154.1698774198 0.223E-03 0.4236734977 0.0150975153 3845.2932 + 108 -154.1698650550 0.222E-03 0.4237109546 0.0150934155 3850.3337 + 109 -154.1698980301 0.217E-03 0.4238457842 0.0151001477 3877.0250 + 111 -154.1699235874 0.214E-03 0.4239688202 0.0151058266 3902.4027 + 114 -154.1699469887 0.209E-03 0.4241741052 0.0151075955 3962.7807 + 115 -154.1699422386 0.207E-03 0.4240902573 0.0151088190 3976.3550 + 118 -154.1699232469 0.203E-03 0.4240045694 0.0151051220 3993.6885 + 120 -154.1698678370 0.203E-03 0.4236297162 0.0150973174 4045.5708 + 121 -154.1698651994 0.202E-03 0.4235315086 0.0150990894 4063.3847 + 123 -154.1698394668 0.189E-03 0.4234149651 0.0150924781 4140.4411 + 125 -154.1698865076 0.189E-03 0.4238292751 0.0150977377 4187.1636 + 127 -154.1699238874 0.188E-03 0.4241271990 0.0151026574 4238.5145 + 128 -154.1699328837 0.187E-03 0.4241776931 0.0151042464 4276.7720 + 134 -154.1698777205 0.190E-03 0.4237534559 0.0150970153 4318.9125 + 136 -154.1698804296 0.187E-03 0.4237773194 0.0150972055 4328.7507 + 137 -154.1698978049 0.184E-03 0.4238810098 0.0150999087 4397.0442 + 142 -154.1698847945 0.181E-03 0.4237292710 0.0150995046 4514.4835 + 143 -154.1698909244 0.180E-03 0.4238680329 0.0150977469 4537.8485 + 150 -154.1698619234 0.175E-03 0.4237936468 0.0150894710 4542.5427 + 151 -154.1698424682 0.175E-03 0.4236617208 0.0150869358 4570.3515 + 153 -154.1698397316 0.173E-03 0.4235859289 0.0150881539 4619.8914 + 155 -154.1698378170 0.171E-03 0.4236280235 0.0150859806 4698.3136 + 156 -154.1698739584 0.174E-03 0.4239689848 0.0150890137 4736.7823 + 159 -154.1698928755 0.172E-03 0.4240088552 0.0150939567 4770.6585 + 163 -154.1698804589 0.168E-03 0.4239261452 0.0150917422 4864.3880 + 171 -154.1698430822 0.156E-03 0.4237837510 0.0150822310 4884.8931 + 172 -154.1698554690 0.156E-03 0.4238593827 0.0150842877 4913.5135 + 173 -154.1698566291 0.155E-03 0.4238288747 0.0150853845 4933.7765 + 174 -154.1698619853 0.154E-03 0.4238952671 0.0150854067 5071.0643 + 186 -154.1698691851 0.143E-03 0.4238557596 0.0150882853 5117.9954 + 187 -154.1698572002 0.143E-03 0.4237841685 0.0150858031 5139.4486 + 190 -154.1698300465 0.141E-03 0.4235852983 0.0150820738 5212.5193 + 194 -154.1698344191 0.139E-03 0.4234934448 0.0150871085 5249.2583 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 13.335606 GB ] [ VIRT MEM : 17.266998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17588.967960 s ] [ CPU TIME: 1233854.916616 s ] <<<<< .. + +* Number of generators 5457127 + +.. >>>>> [ RES MEM : 13.335606 GB ] [ VIRT MEM : 17.266998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17588.979621 s ] [ CPU TIME: 1233854.928204 s ] <<<<< .. + +* Number of selectors 5457127 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6342289 +* Number of fragmented tasks 34454 +* Number of threads for PT2 72 +* Memory (Gb) 28.80093647275120 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1597047939 0.124E-02 0.4694573611 0.0164462856 931.1957 + 4 -154.1600693949 0.840E-03 0.4689058890 0.0166040279 1129.3867 + 5 -154.1605531637 0.843E-03 0.4700343054 0.0167656533 1184.7306 + 6 -154.1602343700 0.758E-03 0.4692311051 0.0166752846 1369.2637 + 7 -154.1595898584 0.925E-03 0.4656809360 0.0165578842 1438.2769 + 8 -154.1594982864 0.790E-03 0.4636190105 0.0165904090 1569.5647 + 9 -154.1592369631 0.733E-03 0.4624789705 0.0165380992 1760.8516 + 10 -154.1594915009 0.687E-03 0.4646882374 0.0165626131 1773.7907 + 11 -154.1592935700 0.656E-03 0.4627096788 0.0165553934 1820.1297 + 12 -154.1593533456 0.606E-03 0.4620894973 0.0165923824 1949.3677 + 13 -154.1590934916 0.617E-03 0.4610884593 0.0165282237 1992.9536 + 14 -154.1589805694 0.582E-03 0.4605677958 0.0165049424 2076.1467 + 15 -154.1587543076 0.588E-03 0.4588471476 0.0164741267 2128.0596 + 16 -154.1586937614 0.557E-03 0.4587826994 0.0164602140 2163.8526 + 17 -154.1584998802 0.558E-03 0.4576065842 0.0164275385 2238.8376 + 18 -154.1585435495 0.528E-03 0.4574786677 0.0164458398 2272.8280 + 19 -154.1584285075 0.499E-03 0.4571264975 0.0164125406 2411.1767 + 20 -154.1583677370 0.477E-03 0.4570579546 0.0163919537 2460.6847 + 21 -154.1583910582 0.454E-03 0.4567644135 0.0164074152 2511.9597 + 22 -154.1585589933 0.465E-03 0.4578385459 0.0164302455 2523.2750 + 23 -154.1584612686 0.432E-03 0.4577334940 0.0163951123 2594.4757 + 24 -154.1585822381 0.431E-03 0.4585045880 0.0164210729 2643.1680 + 25 -154.1587455873 0.445E-03 0.4596863303 0.0164394852 2698.4679 + 26 -154.1587886903 0.430E-03 0.4600896170 0.0164437887 2713.9023 + 27 -154.1589270662 0.436E-03 0.4607994163 0.0164744909 2830.0428 + 28 -154.1590065564 0.428E-03 0.4614151544 0.0164841184 2974.5147 + 30 -154.1591129025 0.400E-03 0.4622274020 0.0165041276 3065.2067 + 31 -154.1591940313 0.396E-03 0.4628691205 0.0165131391 3109.7337 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3989.4508 + 50 -154.1591520796 0.332E-03 0.4625881821 0.0165049470 4037.2602 + 51 -154.1591957669 0.328E-03 0.4627477020 0.0165161595 4068.6577 + 52 -154.1591124686 0.333E-03 0.4622211453 0.0165028449 4099.8461 + 53 -154.1590291922 0.337E-03 0.4616303638 0.0164897648 4123.4607 + 54 -154.1590105281 0.331E-03 0.4616054374 0.0164842754 4228.5675 + 56 -154.1589569447 0.321E-03 0.4613627564 0.0164704052 4240.6387 + 58 -154.1589822630 0.315E-03 0.4611752189 0.0164860011 4361.7622 + 60 -154.1588562177 0.317E-03 0.4604812617 0.0164619414 4385.4490 + 62 -154.1589169308 0.291E-03 0.4609701706 0.0164687434 4395.8757 + 63 -154.1588886023 0.288E-03 0.4607728880 0.0164657016 4454.4946 + 65 -154.1588853430 0.280E-03 0.4607069431 0.0164659186 4470.2287 + 67 -154.1589808304 0.291E-03 0.4613768514 0.0164789418 4484.0638 + 68 -154.1590006178 0.287E-03 0.4615143255 0.0164827020 4509.0256 + 69 -154.1589883744 0.289E-03 0.4612852926 0.0164877317 4619.5708 + 71 -154.1589536287 0.281E-03 0.4609487951 0.0164868434 4686.6287 + 72 -154.1589451214 0.278E-03 0.4607529916 0.0164889790 4705.8277 + 74 -154.1589177062 0.271E-03 0.4606311548 0.0164825883 4761.8259 + 75 -154.1588918833 0.269E-03 0.4604323521 0.0164796236 4802.7687 + 77 -154.1589373176 0.264E-03 0.4607366857 0.0164857693 4825.5457 + 78 -154.1588936295 0.264E-03 0.4605131270 0.0164766559 4878.4514 + 80 -154.1588586701 0.257E-03 0.4602383884 0.0164720493 4991.0850 + 82 -154.1588802911 0.258E-03 0.4603562663 0.0164758745 5039.0513 + 86 -154.1588685843 0.248E-03 0.4602132823 0.0164777186 5103.3077 + 87 -154.1588821947 0.245E-03 0.4602984813 0.0164794382 5154.9344 + 88 -154.1588740957 0.243E-03 0.4602561340 0.0164776767 5161.6767 + 91 -154.1588679546 0.236E-03 0.4601971210 0.0164783654 5210.2201 + 92 -154.1588720543 0.233E-03 0.4601624547 0.0164807034 5237.9858 + 93 -154.1588507710 0.232E-03 0.4600327683 0.0164774050 5259.7116 + 95 -154.1588678865 0.227E-03 0.4600550603 0.0164839543 5320.1611 + 96 -154.1588572806 0.225E-03 0.4600105266 0.0164811470 5367.5578 + 97 -154.1588750637 0.223E-03 0.4601548974 0.0164831259 5370.2167 + 100 -154.1588356557 0.213E-03 0.4599379595 0.0164761864 5377.5557 + 101 -154.1588218206 0.211E-03 0.4599017894 0.0164729018 5407.5477 + 103 -154.1587655936 0.211E-03 0.4596682431 0.0164596899 5441.7207 + 104 -154.1587080724 0.217E-03 0.4593154734 0.0164497206 5553.2408 + 106 -154.1587477102 0.217E-03 0.4595544846 0.0164561773 5566.3627 + 108 -154.1587393792 0.216E-03 0.4594397736 0.0164570464 5596.9916 + 109 -154.1587078998 0.216E-03 0.4592523595 0.0164510294 5657.6428 + 112 -154.1586556188 0.212E-03 0.4590476938 0.0164377153 5671.9125 + 113 -154.1586698304 0.211E-03 0.4590883936 0.0164418278 5727.7796 + 116 -154.1585850628 0.211E-03 0.4585537117 0.0164273721 5735.3036 + 117 -154.1585907007 0.209E-03 0.4585758544 0.0164286870 5751.9887 + 118 -154.1585517747 0.211E-03 0.4583538512 0.0164212265 5840.3707 + 120 -154.1585622115 0.210E-03 0.4585434254 0.0164208602 5896.0100 + 123 -154.1585310818 0.206E-03 0.4584472792 0.0164123052 5945.9595 + 125 -154.1584961592 0.204E-03 0.4582230953 0.0164068640 5983.9777 + 126 -154.1585001503 0.202E-03 0.4582512782 0.0164077204 6019.8937 + 127 -154.1584845691 0.201E-03 0.4581446390 0.0164053471 6096.7215 + 132 -154.1585023075 0.194E-03 0.4582943488 0.0164066581 6126.2878 + 134 -154.1585227460 0.191E-03 0.4585397018 0.0164067714 6142.3208 + 135 -154.1585285441 0.190E-03 0.4586093066 0.0164066783 6170.7561 + 136 -154.1585306764 0.188E-03 0.4585289104 0.0164095711 6222.4897 + 138 -154.1585477015 0.187E-03 0.4587228737 0.0164105611 6240.9668 + 139 -154.1585820271 0.189E-03 0.4589183406 0.0164169607 6277.6600 + 141 -154.1585724525 0.187E-03 0.4589555854 0.0164127971 6284.0126 + 142 -154.1585700254 0.189E-03 0.4590385011 0.0164098529 6297.5320 + 143 -154.1585707987 0.188E-03 0.4590333671 0.0164101294 6363.5748 + 147 -154.1585717756 0.188E-03 0.4590191234 0.0164106970 6396.9612 + 148 -154.1585831031 0.187E-03 0.4591311772 0.0164110395 6414.3048 + 149 -154.1586026850 0.187E-03 0.4592248526 0.0164153797 6433.2118 + 151 -154.1586128432 0.187E-03 0.4592904126 0.0164177065 6463.0500 + 152 -154.1586007950 0.186E-03 0.4592702374 0.0164140369 6480.5317 + 153 -154.1586089856 0.185E-03 0.4593099264 0.0164159300 6496.0684 + 154 -154.1586160447 0.184E-03 0.4593514061 0.0164173568 6530.2545 + 155 -154.1586129412 0.183E-03 0.4593127482 0.0164172985 6553.4999 + 156 -154.1585992567 0.182E-03 0.4592914346 0.0164132055 6570.0803 + 157 -154.1586215098 0.181E-03 0.4594434368 0.0164153576 6593.6188 + 158 -154.1586316959 0.180E-03 0.4595724796 0.0164158922 6618.9269 + 160 -154.1586012748 0.179E-03 0.4593552097 0.0164117783 6627.1524 + 161 -154.1586112357 0.178E-03 0.4593863455 0.0164143650 6687.9896 + 162 -154.1586249495 0.178E-03 0.4594766263 0.0164162884 6696.1059 + 163 -154.1586296701 0.177E-03 0.4595501864 0.0164158947 6754.0840 + 167 -154.1586119367 0.173E-03 0.4594298828 0.0164131625 6767.7297 + 168 -154.1586277097 0.173E-03 0.4595595654 0.0164154246 6804.3876 + 170 -154.1586108279 0.172E-03 0.4594100704 0.0164137156 6825.6575 + 172 -154.1586083842 0.171E-03 0.4593573034 0.0164148872 6930.6483 + 176 -154.1585984021 0.166E-03 0.4591540631 0.0164183098 6954.7051 + 177 -154.1586087316 0.166E-03 0.4591664348 0.0164215760 6975.1006 + 180 -154.1586241407 0.164E-03 0.4592302481 0.0164246512 7007.0322 + 184 -154.1586578503 0.163E-03 0.4595555583 0.0164273096 7025.7242 +========== ================= =========== =============== =============== ================= + n_d = 7852898 + Using pt2-matching weight in selection + # PT2 weight 0.5326480 1.877413 + # Total weight 0.5326480 2.091418 + +.. >>>>> [ RES MEM : 13.981339 GB ] [ VIRT MEM : 17.281773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24641.883683 s ] [ CPU TIME: 1735594.007209 s ] <<<<< .. + +* Number of generators 5474897 + +.. >>>>> [ RES MEM : 13.981339 GB ] [ VIRT MEM : 17.281773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24641.895271 s ] [ CPU TIME: 1735594.018716 s ] <<<<< .. + +* Number of selectors 5474897 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.5934796 1.684978 + # Total weight 0.5934796 1.877048 +* Correlation ratio 0.8659723530011617 + +Summary at N_det = 5552838 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09304747 -154.07512197 +# Excit. (au) 0.00000000 0.01792550 +# Excit. (eV) 0.00000000 0.48777791 +# PT2 -0.07678653 0.00013689 -0.08353390 0.00016252 +# rPT2 -0.07564518 0.00013485 -0.08218399 0.00015990 +# +# E+PT2 -154.16983401 0.00013689 -154.15865588 0.00016252 +# E+rPT2 -154.16869266 0.00013485 -154.15730596 0.00015990 +# Excit. (au) 0.00000000 0.00019359 0.01117813 0.00021249 +# Excit. (eV) 0.00000000 0.00526775 0.30417256 0.00578213 +# ============ ============================= ============================= + + N_det = 5552838 + N_states = 2 + N_sop = 384696 + + * State 1 + < S^2 > = 2.151682173628669E-012 + E = -154.093047473850 + Variance = 0.423420802089303 + PT norm = 0.122834124976096 + PT2 = -7.678653383723921E-002 + rPT2 = -7.564518251072180E-002 + E+PT2 = -154.169834007687 +/- 1.368862111121351E-004 + E+rPT2 = -154.168692656361 +/- 1.348515410882746E-004 + + * State 2 + < S^2 > = 7.538381124425471E-013 + E = -154.075121973300 + Variance = 0.459589422178911 + PT norm = 0.128161957216961 + PT2 = -8.353390335967699E-002 + rPT2 = -8.218399125685832E-002 + E+PT2 = -154.158655876659 +/- 1.625234093757523E-004 + E+rPT2 = -154.157305964556 +/- 1.598970228610096E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.792550055071729E-002 0.487777905479553 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.117813102827951E-002 0.304172557119026 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.138669180457441E-002 0.309847787126605 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.348376484203 + Vee = 148.928549179187 + Vecp = 0.000000000000000E+000 + T = 153.876960224122 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.099874582502 + Vee = 148.780663176881 + Vecp = 0.000000000000000E+000 + T = 153.794269825277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0796 -154.18950200 + -0.0851 -154.20040867 + -0.0910 -154.20304311 + -0.1308 -154.19009311 + -0.1587 -154.18836279 + -0.2216 -154.18501327 + -0.2635 -154.18367971 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0866 -154.18243165 0.00707035 0.19239399 + -0.0934 -154.18243546 0.01797321 0.48907619 + -0.1044 -154.18563829 0.01740482 0.47360954 + -0.1638 -154.17740547 0.01268764 0.34524835 + -0.3618 -154.18848898 -0.00012619 -0.00343384 + -0.2830 -154.21523993 -0.03022666 -0.82250970 + -0.2008 -154.19206751 -0.00838779 -0.22824350 + =========== =================== =================== =================== + +* Number of unique beta determinants 1253390 +* Number of unique alpha determinants 1253390 + +.. >>>>> [ RES MEM : 12.786053 GB ] [ VIRT MEM : 18.135807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26291.514519 s ] [ CPU TIME: 1849597.522462 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13397106 +* Number of threads for diagonalization 72 +* Memory(Gb) 21.47011997923255 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0929384213 0.000053 0.108E-02 -154.0749399321 0.000105 0.162E-02 + 2 -154.0972470156 0.000002 0.108E-03 -154.0814808264 0.000003 0.164E-03 + 3 -154.0973457095 0.000000 0.195E-04 -154.0816177974 0.000001 0.154E-04 + 4 -154.0973756129 0.000000 0.354E-05 -154.0816458576 0.000000 0.146E-05 + 5 -154.0973842134 0.000000 0.561E-06 -154.0816494933 0.000000 0.308E-06 + 6 -154.0973854787 0.000000 0.105E-06 -154.0816502665 0.000000 0.569E-07 + 7 -154.0973857062 0.000000 0.152E-07 -154.0816504098 0.000000 0.863E-08 + 8 -154.0973857379 0.000000 0.172E-08 -154.0816504306 0.000000 0.123E-08 + 9 -154.0973857420 0.000000 0.199E-09 -154.0816504337 0.000000 0.185E-09 + 10 -154.0973857424 0.000000 0.198E-10 -154.0816504341 0.000000 0.195E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.833233 GB ] [ VIRT MEM : 34.549328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42592.210346 s ] [ CPU TIME: 2975565.759215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.857231 GB ] [ VIRT MEM : 19.176754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42593.648202 s ] [ CPU TIME: 2975572.876573 s ] <<<<< .. + +* Energy of state 1 -154.0973857424002 +* S^2 of state 1 0.3921671225224806E-11 +* Energy of state 2 -154.0816504341000 +* S^2 of state 2 0.4437425946035986E-11 +* Saved determinants 13397106 + Using pt2-matching weight in selection + # PT2 weight 0.5934796 1.684978 + # Total weight 0.5934796 1.876746 + +.. >>>>> [ RES MEM : 12.338005 GB ] [ VIRT MEM : 15.620270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42804.828369 s ] [ CPU TIME: 2977684.117723 s ] <<<<< .. + +* Number of generators 13206082 + +.. >>>>> [ RES MEM : 12.338005 GB ] [ VIRT MEM : 15.620270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42804.858518 s ] [ CPU TIME: 2977686.283829 s ] <<<<< .. + +* Number of selectors 13206082 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.0973857424002 +* PT2 Energy denominator -154.0816504341000 + +.. >>>>> [ RES MEM : 14.199848 GB ] [ VIRT MEM : 17.492680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42815.272694 s ] [ CPU TIME: 2978178.009533 s ] <<<<< .. + +* Number of generators 13074920 + +.. >>>>> [ RES MEM : 14.199848 GB ] [ VIRT MEM : 17.492680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42815.301236 s ] [ CPU TIME: 2978178.037952 s ] <<<<< .. + +* Number of selectors 13074920 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14201424 +* Number of fragmented tasks 36993 +* Number of threads for PT2 72 +* Memory (Gb) 28.00734619945288 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1735730437 0.250E-02 0.4289105184 0.0145974203 1038.3372 + 4 -154.1735343774 0.175E-02 0.4276152432 0.0146457281 1240.7313 + 5 -154.1733330383 0.134E-02 0.4250854514 0.0146489250 1396.1392 + 6 -154.1736610939 0.112E-02 0.4267671494 0.0147359795 1597.7932 + 7 -154.1736032839 0.942E-03 0.4271793281 0.0147106844 1900.7227 + 8 -154.1733953920 0.836E-03 0.4263724551 0.0146570585 2032.6571 + 9 -154.1732747659 0.744E-03 0.4272614301 0.0145869268 2115.3282 + 10 -154.1732510470 0.664E-03 0.4276387568 0.0145633933 2119.2601 + 11 -154.1732612952 0.599E-03 0.4271389363 0.0145816523 2364.9203 + 12 -154.1730465413 0.606E-03 0.4254727290 0.0145617206 2450.5914 + 13 -154.1729084359 0.574E-03 0.4252034050 0.0145195764 2566.4063 + 14 -154.1726965998 0.572E-03 0.4240790154 0.0144675164 2694.2082 + 15 -154.1726139995 0.539E-03 0.4235760927 0.0144603717 2807.8083 + 16 -154.1726642098 0.506E-03 0.4244748103 0.0144498394 2864.1363 + 18 -154.1723943585 0.545E-03 0.4227612971 0.0144024388 3164.7867 + 20 -154.1724888658 0.499E-03 0.4228630140 0.0144303559 3302.5672 + 22 -154.1724221561 0.464E-03 0.4224575924 0.0144187588 3449.9202 + 23 -154.1722745698 0.484E-03 0.4208754736 0.0144170909 3502.9691 + 24 -154.1722255284 0.466E-03 0.4203783596 0.0144121224 3580.3553 + 25 -154.1723133352 0.456E-03 0.4205805437 0.0144364255 3644.9291 + 26 -154.1723684837 0.441E-03 0.4206501729 0.0144539579 3708.2092 + 27 -154.1723248779 0.426E-03 0.4201555268 0.0144507376 3811.3242 + 28 -154.1725051764 0.434E-03 0.4212419855 0.0144825521 4007.8401 + 29 -154.1723369325 0.452E-03 0.4201587852 0.0144551972 4184.9666 + 30 -154.1723393242 0.437E-03 0.4197107228 0.0144667225 4347.1862 + 32 -154.1723765622 0.415E-03 0.4197916549 0.0144811797 4485.4151 + 33 -154.1724687438 0.413E-03 0.4203322405 0.0144950659 4556.8548 + 34 -154.1722449605 0.469E-03 0.4187878532 0.0144633619 4668.7692 + 35 -154.1721904425 0.459E-03 0.4184125518 0.0144531092 4811.0264 + 36 -154.1721511249 0.447E-03 0.4181106973 0.0144477367 4822.2902 + 38 -154.1720611382 0.429E-03 0.4175822173 0.0144318286 4838.9605 + 39 -154.1720474383 0.394E-03 0.4171914551 0.0144415364 4981.1267 + 40 -154.1721362028 0.394E-03 0.4177046651 0.0144566532 5052.2223 + 41 -154.1722462334 0.400E-03 0.4184746750 0.0144744755 5191.9104 + 42 -154.1723099463 0.395E-03 0.4187307475 0.0144880661 5254.9902 + 43 -154.1723375921 0.387E-03 0.4188737292 0.0144931114 5368.2602 + 45 -154.1722049878 0.377E-03 0.4180423294 0.0144736156 5463.0713 + 47 -154.1722537556 0.376E-03 0.4183841829 0.0144801073 5606.3392 + 49 -154.1722607824 0.358E-03 0.4183368522 0.0144813486 5712.5682 + 50 -154.1723877274 0.373E-03 0.4193860686 0.0144954335 5865.0204 + 51 -154.1723643536 0.366E-03 0.4191764424 0.0144953795 5945.2382 + 55 -154.1723598097 0.352E-03 0.4193929450 0.0144867997 5963.3237 + 56 -154.1724147827 0.339E-03 0.4195632168 0.0145003572 6028.1389 + 58 -154.1723715844 0.328E-03 0.4191619673 0.0144953816 6100.5683 + 59 -154.1724123449 0.325E-03 0.4194924443 0.0145004975 6156.8263 + 60 -154.1724437673 0.321E-03 0.4197528420 0.0145034907 6160.2212 + 62 -154.1724997774 0.314E-03 0.4201246817 0.0145107426 6312.1252 + 63 -154.1724693841 0.311E-03 0.4198535731 0.0145070567 6388.4598 + 68 -154.1723892651 0.291E-03 0.4188865669 0.0145105555 6509.6292 + 69 -154.1723383643 0.291E-03 0.4185875641 0.0145017503 6542.6639 + 71 -154.1723878863 0.285E-03 0.4189456514 0.0145084843 6689.0542 + 72 -154.1724012944 0.282E-03 0.4189516718 0.0145124125 6692.7152 + 74 -154.1723891893 0.274E-03 0.4188008730 0.0145122832 6791.5052 + 76 -154.1723331016 0.283E-03 0.4185557952 0.0145004322 6838.9122 + 77 -154.1723105077 0.284E-03 0.4185002470 0.0144940835 6899.7322 + 78 -154.1722950299 0.281E-03 0.4182399497 0.0144966168 6994.4233 + 79 -154.1722663345 0.279E-03 0.4181595981 0.0144890468 6999.3892 + 80 -154.1722673731 0.275E-03 0.4181707858 0.0144892383 7147.2102 + 81 -154.1722604291 0.272E-03 0.4180922676 0.0144881461 7207.8463 + 83 -154.1722581611 0.265E-03 0.4181115324 0.0144871388 7215.7132 + 85 -154.1722740055 0.262E-03 0.4181985574 0.0144895122 7330.5803 + 86 -154.1722626935 0.259E-03 0.4181403773 0.0144867148 7361.3559 + 87 -154.1722131413 0.261E-03 0.4178355741 0.0144776727 7388.9995 + 89 -154.1722721343 0.252E-03 0.4182080439 0.0144859911 7435.0113 + 90 -154.1722793080 0.249E-03 0.4181900497 0.0144892563 7534.9652 + 91 -154.1722806147 0.247E-03 0.4182105342 0.0144893818 7627.8781 + 93 -154.1723028628 0.242E-03 0.4183169441 0.0144944348 7660.3685 + 94 -154.1722901463 0.240E-03 0.4182037653 0.0144938412 7704.7622 + 96 -154.1722708458 0.235E-03 0.4180574500 0.0144911546 7762.9886 + 97 -154.1722647201 0.233E-03 0.4180417340 0.0144897275 7778.8666 + 100 -154.1722991138 0.228E-03 0.4184453991 0.0144906532 7836.5542 + 101 -154.1722826925 0.226E-03 0.4183415145 0.0144869144 7866.3961 + 103 -154.1722624058 0.222E-03 0.4184032004 0.0144769516 8032.8090 + 104 -154.1722645885 0.220E-03 0.4184301355 0.0144765517 8034.1192 + 105 -154.1723042201 0.221E-03 0.4187254838 0.0144812712 8168.1942 + 110 -154.1722917448 0.213E-03 0.4186722207 0.0144790646 8270.0065 + 113 -154.1722959193 0.208E-03 0.4186927630 0.0144797356 8372.6826 + 114 -154.1722721772 0.207E-03 0.4184952056 0.0144770322 8373.8382 + 115 -154.1722551118 0.206E-03 0.4184415921 0.0144724297 8481.5221 + 118 -154.1722259935 0.202E-03 0.4181354826 0.0144719184 8543.0323 + 120 -154.1721621569 0.203E-03 0.4176685668 0.0144643788 8588.6368 + 121 -154.1721550296 0.201E-03 0.4176835717 0.0144612259 8614.0732 + 122 -154.1721338026 0.201E-03 0.4175954153 0.0144567129 8785.9783 + 125 -154.1721590885 0.196E-03 0.4177800425 0.0144594772 8875.9813 + 126 -154.1721428295 0.196E-03 0.4176739866 0.0144565997 8909.3526 + 128 -154.1721437693 0.193E-03 0.4177433912 0.0144553498 9010.8860 + 129 -154.1721481467 0.191E-03 0.4178346853 0.0144543935 9096.4241 + 131 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+========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 15.937035 GB ] [ VIRT MEM : 19.349037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53848.830524 s ] [ CPU TIME: 3762340.864547 s ] <<<<< .. + +* Number of generators 13147154 + +.. >>>>> [ RES MEM : 15.937035 GB ] [ VIRT MEM : 19.349037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53848.859256 s ] [ CPU TIME: 3762340.893163 s ] <<<<< .. + +* Number of selectors 13147154 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14109897 +* Number of fragmented tasks 38176 +* Number of threads for PT2 72 +* Memory (Gb) 28.01091705851257 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1592284791 0.104E-02 0.4307506057 0.0150815022 1685.8962 + 4 -154.1589306227 0.769E-03 0.4295535061 0.0150022533 1871.6462 + 5 -154.1587388064 0.637E-03 0.4293365046 0.0149372971 2226.0902 + 6 -154.1593116272 0.781E-03 0.4321375172 0.0150631074 2561.0573 + 7 -154.1592078550 0.663E-03 0.4308238823 0.0150621308 2868.3432 + 8 -154.1596737606 0.759E-03 0.4344883530 0.0151132743 3021.9273 + 9 -154.1595237217 0.712E-03 0.4337366841 0.0150869462 3252.1514 + 11 -154.1595821951 0.682E-03 0.4334974637 0.0151186649 3380.7203 + 12 -154.1594261607 0.666E-03 0.4325931369 0.0150890703 3672.7478 + 13 -154.1595455142 0.623E-03 0.4334073798 0.0151110404 3825.3585 + 14 -154.1596188677 0.581E-03 0.4348771634 0.0150965347 3977.1462 + 15 -154.1597687890 0.561E-03 0.4358963472 0.0151242537 4030.6602 + 17 -154.1595779666 0.509E-03 0.4351379342 0.0150828990 4175.6483 + 18 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-154.1601099024 0.157E-03 0.4386033882 0.0151553550 14834.7797 + 221 -154.1601207210 0.157E-03 0.4386424325 0.0151580345 14911.2083 + 222 -154.1601156805 0.156E-03 0.4386127888 0.0151571405 14948.1292 + 226 -154.1600912465 0.154E-03 0.4384256172 0.0151538859 14954.1872 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.5934796 1.684978 + # Total weight 0.5934796 1.876746 + +.. >>>>> [ RES MEM : 16.689266 GB ] [ VIRT MEM : 20.023705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68860.825419 s ] [ CPU TIME: 4830046.512941 s ] <<<<< .. + +* Number of generators 13206082 + +.. >>>>> [ RES MEM : 16.689266 GB ] [ VIRT MEM : 20.023705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68860.854010 s ] [ CPU TIME: 4830046.541415 s ] <<<<< .. + +* Number of selectors 13206082 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6486636 1.541631 + # Total weight 0.6486636 1.717084 + +Summary at N_det = 13397106 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09738574 -154.08165043 +# Excit. (au) 0.00000000 0.01573531 +# Excit. (eV) 0.00000000 0.42817972 +# PT2 -0.07461301 0.00014656 -0.07844081 0.00015448 +# rPT2 -0.07355119 0.00014447 -0.07726987 0.00015217 +# +# E+PT2 -154.17199875 0.00014656 -154.16009125 0.00015448 +# E+rPT2 -154.17093693 0.00014447 -154.15892031 0.00015217 +# Excit. (au) 0.00000000 0.00020726 0.01190751 0.00021294 +# Excit. (eV) 0.00000000 0.00563996 0.32401989 0.00579439 +# ============ ============================= ============================= + + N_det = 13397106 + N_states = 2 + N_sop = 734493 + + * State 1 + < S^2 > = 3.921671225224806E-012 + E = -154.097385742400 + Variance = 0.416605415561987 + PT norm = 0.120151790804022 + PT2 = -7.461301076204130E-002 + rPT2 = -7.355119244151802E-002 + E+PT2 = -154.171998753162 +/- 1.465582394385659E-004 + E+rPT2 = -154.170936934842 +/- 1.444725680245573E-004 + + * State 2 + < S^2 > = 4.437425946035986E-012 + E = -154.081650434100 + Variance = 0.438425617222843 + PT norm = 0.123101120520882 + PT2 = -7.844081238842207E-002 + rPT2 = -7.726987354328757E-002 + E+PT2 = -154.160091246488 +/- 1.544799234378623E-004 + E+rPT2 = -154.158920307643 +/- 1.521738975612933E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.573530830020786E-002 0.428179715430222 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.190750667382709E-002 0.324019887110531 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.201662719844876E-002 0.326989208987719 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.355440288059 + Vee = 148.920133483745 + Vecp = 0.000000000000000E+000 + T = 153.888101454869 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.127421015251 + Vee = 148.788560564427 + Vecp = 0.000000000000000E+000 + T = 153.807390409680 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0756 -154.24976699 + -0.0796 -154.20825728 + -0.0851 -154.20655412 + -0.0910 -154.20618485 + -0.1308 -154.19193477 + -0.1587 -154.18977042 + -0.2216 -154.18624600 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0822 -154.18430433 0.06546266 1.78133041 + -0.0866 -154.18346613 0.02479115 0.67460187 + -0.0934 -154.18297394 0.02358018 0.64164973 + -0.1044 -154.18509369 0.02109116 0.57391999 + -0.1638 -154.17804548 0.01388928 0.37794680 + -0.3618 -154.18800805 0.00176238 0.04795675 + -0.2830 -154.21492621 -0.02868022 -0.78042872 + =========== =================== =================== =================== + +Wall time: 19:08:33 + diff --git a/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.natorb.out new file mode 100644 index 0000000..87ac340 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.natorb.out @@ -0,0 +1,265 @@ +Date: 18/03/2021 04:10:40 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.54:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046127 s ] [ CPU TIME: 0.032426 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064502 s ] [ CPU TIME: 0.032908 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080664 s ] [ CPU TIME: 0.033859 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088821 s ] [ CPU TIME: 0.035120 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190199 s ] [ CPU TIME: 3.573482 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206909 s ] [ CPU TIME: 4.433315 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 13397106 +* Dimension of the psi arrays 13397106 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1253390 +* Number of unique alpha determinants 1253390 + Read psi_coef 13397106 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.661854 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.661339 s ] [ CPU TIME: 4746.761860 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 3.662270 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.676149 s ] [ CPU TIME: 4747.812043 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9848563192 9.9848563192 + 6 1.9792093917 11.9640657109 + 7 1.9788370649 13.9429027758 + 8 1.9753271601 15.9182299359 + 9 1.9742871820 17.8925171179 + 10 1.9657638279 19.8582809458 + 11 1.9657066303 21.8239875761 + 12 1.9612950007 23.7852825768 + 13 1.9320933897 25.7173759666 + 14 0.9965072529 26.7138832194 + 15 0.9878410915 27.7017243110 + 16 0.0444749807 27.7461992916 + 17 0.0219390135 27.7681383051 + 18 0.0215378270 27.7896761321 + 19 0.0210505734 27.8107267054 + 20 0.0169601754 27.8276868809 + 21 0.0149270141 27.8426138949 + 22 0.0125827045 27.8551965995 + 23 0.0125750720 27.8677716714 + 24 0.0093554834 27.8771271548 + 25 0.0081273934 27.8852545482 + 26 0.0077651870 27.8930197352 + 27 0.0073557327 27.9003754679 + 28 0.0072570823 27.9076325502 + 29 0.0071589661 27.9147915163 + 30 0.0069501484 27.9217416647 + 31 0.0069063451 27.9286480098 + 32 0.0052627273 27.9339107371 + 33 0.0052571034 27.9391678405 + 34 0.0049844270 27.9441522675 + 35 0.0042862996 27.9484385671 + 36 0.0042511212 27.9526896883 + 37 0.0029626014 27.9556522897 + 38 0.0029096219 27.9585619116 + 39 0.0028963066 27.9614582182 + 40 0.0026545957 27.9641128139 + 41 0.0026444087 27.9667572227 + 42 0.0025381602 27.9692953829 + 43 0.0022341713 27.9715295541 + 44 0.0018144809 27.9733440350 + 45 0.0016579317 27.9750019668 + 46 0.0015265300 27.9765284968 + 47 0.0015006459 27.9780291427 + 48 0.0013335518 27.9793626945 + 49 0.0013320999 27.9806947944 + 50 0.0011379845 27.9818327789 + 51 0.0010755274 27.9829083062 + 52 0.0009939055 27.9839022118 + 53 0.0008605183 27.9847627301 + 54 0.0008429672 27.9856056973 + 55 0.0008389494 27.9864446468 + 56 0.0007972518 27.9872418986 + 57 0.0007081517 27.9879500502 + 58 0.0006295725 27.9885796227 + 59 0.0005921178 27.9891717406 + 60 0.0005803677 27.9897521083 + 61 0.0005750315 27.9903271398 + 62 0.0005394709 27.9908666107 + 63 0.0004816051 27.9913482158 + 64 0.0004778378 27.9918260536 + 65 0.0004731870 27.9922992405 + 66 0.0004222176 27.9927214581 + 67 0.0003734999 27.9930949581 + 68 0.0003538849 27.9934488430 + 69 0.0003466877 27.9937955307 + 70 0.0003232497 27.9941187804 + 71 0.0003211692 27.9944399496 + 72 0.0003058028 27.9947457524 + 73 0.0003016106 27.9950473630 + 74 0.0002706267 27.9953179896 + 75 0.0002695784 27.9955875680 + 76 0.0002614066 27.9958489746 + 77 0.0002418752 27.9960908498 + 78 0.0001869772 27.9962778269 + 79 0.0001861608 27.9964639877 + 80 0.0001859224 27.9966499101 + 81 0.0001639748 27.9968138848 + 82 0.0001618541 27.9969757390 + 83 0.0001596158 27.9971353547 + 84 0.0001547489 27.9972901037 + 85 0.0001447764 27.9974348800 + 86 0.0001422003 27.9975770804 + 87 0.0001406074 27.9977176878 + 88 0.0001393536 27.9978570414 + 89 0.0001363949 27.9979934363 + 90 0.0001236263 27.9981170626 + 91 0.0001229363 27.9982399989 + 92 0.0001132131 27.9983532120 + 93 0.0001059830 27.9984591950 + 94 0.0000906626 27.9985498576 + 95 0.0000904991 27.9986403567 + 96 0.0000876280 27.9987279847 + 97 0.0000865990 27.9988145837 + 98 0.0000773519 27.9988919357 + 99 0.0000763829 27.9989683185 + 100 0.0000636699 27.9990319884 + 101 0.0000610298 27.9990930182 + 102 0.0000605157 27.9991535339 + 103 0.0000589103 27.9992124443 + 104 0.0000574463 27.9992698905 + 105 0.0000563299 27.9993262204 + 106 0.0000560770 27.9993822974 + 107 0.0000535151 27.9994358125 + 108 0.0000492588 27.9994850713 + 109 0.0000467325 27.9995318039 + 110 0.0000444051 27.9995762090 + 111 0.0000436478 27.9996198568 + 112 0.0000425219 27.9996623787 + 113 0.0000385650 27.9997009436 + 114 0.0000373515 27.9997382952 + 115 0.0000341941 27.9997724893 + 116 0.0000337379 27.9998062272 + 117 0.0000333583 27.9998395855 + 118 0.0000260721 27.9998656576 + 119 0.0000227586 27.9998884162 + 120 0.0000225165 27.9999109326 + 121 0.0000191359 27.9999300686 + 122 0.0000147190 27.9999447875 + 123 0.0000127409 27.9999575284 + 124 0.0000098463 27.9999673747 + 125 0.0000094818 27.9999768565 + 126 0.0000085899 27.9999854464 + 127 0.0000084009 27.9999938473 + 128 0.0000061527 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.706108 s ] [ CPU TIME: 4749.929611 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.707120 s ] [ CPU TIME: 4750.001327 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:12 + diff --git a/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.nofci.out new file mode 100644 index 0000000..19ec442 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.nofci.out @@ -0,0 +1,7088 @@ +Date: 18/03/2021 04:13:52 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.54:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027914 s ] [ CPU TIME: 5.076645 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037735 s ] [ CPU TIME: 5.723021 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056065 s ] [ CPU TIME: 6.930024 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065639 s ] [ CPU TIME: 7.569603 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020153 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075210 s ] [ CPU TIME: 8.194672 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020191 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078709 s ] [ CPU TIME: 8.427148 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083129 s ] [ CPU TIME: 8.683546 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087247 s ] [ CPU TIME: 8.915956 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091016 s ] [ CPU TIME: 9.168992 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091854 s ] [ CPU TIME: 9.226461 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021973 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176970 s ] [ CPU TIME: 13.411790 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022144 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180538 s ] [ CPU TIME: 13.649701 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189141 s ] [ CPU TIME: 14.224500 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191502 s ] [ CPU TIME: 14.381927 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 432.027544000000 s + wall time : 7.47485709190369 s ( x 57.7974319359157 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254280 GB ] [ VIRT MEM : 5.398838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.613087 s ] [ CPU TIME: 441.764138 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 3.676471 % in 5.91551613807678 s 412.519523620605 MB + 83.08823 % in 8.39983105659485 s 431.213447570801 MB + Molecular integrals provided: + Size of MO map 430.416595458984 MB + Number of MO integrals: 22085851 + cpu time : 597.344570000000 s + wall time : 10.9591479301453 s ( x 54.5064793182404 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381290 GB ] [ VIRT MEM : 6.581257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.527872 s ] [ CPU TIME: 1038.735648 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381290 GB ] [ VIRT MEM : 6.581257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.529450 s ] [ CPU TIME: 1038.848814 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.382980 GB ] [ VIRT MEM : 6.582756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.551230 s ] [ CPU TIME: 1040.393323 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.382980 GB ] [ VIRT MEM : 6.582756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.551824 s ] [ CPU TIME: 1040.435550 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386002 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.579762 s ] [ CPU TIME: 1042.418267 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.682409 s ] [ CPU TIME: 1049.651237 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.683033 s ] [ CPU TIME: 1049.695547 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.588730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.683960 s ] [ CPU TIME: 1049.756946 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.685763 s ] [ CPU TIME: 1049.879607 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.686443 s ] [ CPU TIME: 1049.928202 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.696251 s ] [ CPU TIME: 1050.623255 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.696848 s ] [ CPU TIME: 1050.665029 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.293594 GB ] [ VIRT MEM : 8.504765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.801239 s ] [ CPU TIME: 1119.023582 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.293594 GB ] [ VIRT MEM : 8.504765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.813762 s ] [ CPU TIME: 1119.221051 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.844943 s ] [ CPU TIME: 1120.135679 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.845593 s ] [ CPU TIME: 1120.179951 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.851772 s ] [ CPU TIME: 1120.600228 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.887609 s ] [ CPU TIME: 1123.068968 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.897604 s ] [ CPU TIME: 1123.774253 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.898252 s ] [ CPU TIME: 1123.820003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.898897 s ] [ CPU TIME: 1123.865560 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.900140 s ] [ CPU TIME: 1123.952580 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.900411 s ] [ CPU TIME: 1123.972315 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.901042 s ] [ CPU TIME: 1124.016210 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.302853 GB ] [ VIRT MEM : 8.573971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.909792 s ] [ CPU TIME: 1124.633537 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.302853 GB ] [ VIRT MEM : 8.573971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.910460 s ] [ CPU TIME: 1124.680654 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.303085 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.911309 s ] [ CPU TIME: 1124.732235 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.303085 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.912566 s ] [ CPU TIME: 1124.820457 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.303322 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.915613 s ] [ CPU TIME: 1125.033945 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.916134 s ] [ CPU TIME: 1125.070884 s ] <<<<< .. + +* Energy of state 1 -153.5846612048319 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.935227 s ] [ CPU TIME: 1126.417806 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.936226 s ] [ CPU TIME: 1126.488487 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.938223 s ] [ CPU TIME: 1126.629819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.303993 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.938611 s ] [ CPU TIME: 1126.657790 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.303993 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.938916 s ] [ CPU TIME: 1126.679040 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5846612048319 +* PT2 Energy denominator 99.44981960704467 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.306774 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.970623 s ] [ CPU TIME: 1128.232594 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.307011 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.983786 s ] [ CPU TIME: 1142.035523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.307011 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.989944 s ] [ CPU TIME: 1142.468573 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 3.307194 GB ] [ VIRT MEM : 8.595276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.029729 s ] [ CPU TIME: 1145.237715 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.4027440540519200E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.58466120 99.44981961 +# Excit. (au) 0.00000000 253.03448081 +# Excit. (eV) 0.00000000 6885.42162130 +# PT2 -0.77569614 0.00000000 0.00000000 0.00000000 +# rPT2 -0.50707795 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.36035735 0.00000000 99.44981961 0.00000000 +# E+rPT2 -154.09173916 0.00000000 99.44981961 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.81017695 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6906.52939672 0.00000000 +# ============ ============================= ============================= + + N_det = 5 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.584661204832 + Variance = 1.66642025150274 + PT norm = 0.727830655407640 + PT2 = -0.775696143040179 + rPT2 = -0.507077954110984 + E+PT2 = -154.360357347872 +/- 0.000000000000000E+000 + E+rPT2 = -154.091739158943 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 99.4498196070447 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 + E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 253.034480811877 6885.42162129941 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.810176954917 6906.52939672081 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.541558765988 6899.21992063679 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.307194 GB ] [ VIRT MEM : 8.595276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.031488 s ] [ CPU TIME: 1145.360669 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.455267502014 + Vee = 149.843464964936 + Vecp = 0.000000000000000E+000 + T = 153.577321725201 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.060085 s ] [ CPU TIME: 1147.338531 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.062980 s ] [ CPU TIME: 1147.529045 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.065548 s ] [ CPU TIME: 1147.704374 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.328995 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.089499 s ] [ CPU TIME: 1149.360980 s ] <<<<< .. + +* Energy of state 1 -153.6149665928977 +* S^2 of state 1 0.2578786299167488E-26 +* Energy of state 2 -153.0738739567341 +* S^2 of state 2 0.1962784539803030E-27 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.252343 0.2500000 + +.. >>>>> [ RES MEM : 3.329155 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.135257 s ] [ CPU TIME: 1152.547520 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.329155 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.135539 s ] [ CPU TIME: 1152.567790 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6149665928977 +* PT2 Energy denominator -153.0738739567341 + +.. >>>>> [ RES MEM : 3.333431 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.142702 s ] [ CPU TIME: 1153.067548 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.333431 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.142992 s ] [ CPU TIME: 1153.087976 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1767152678221464E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.3231386798 0.00 1.6123455493 0.4609878891 0.5003 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.335693 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.738445 s ] [ CPU TIME: 1174.850904 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.335693 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.738670 s ] [ CPU TIME: 1174.853174 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1767152678221464E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -153.7929919649 0.00 1.7544414576 4.3912590617 0.4417 +========== ================= =========== =============== =============== ================= + n_d = 7 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.252343 0.2500000 + +.. >>>>> [ RES MEM : 3.335827 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.197919 s ] [ CPU TIME: 1190.589989 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.335827 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.198202 s ] [ CPU TIME: 1190.610492 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.378515 0.1250000 +* Correlation ratio 0.2154598405848087E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.61496659 -153.07387396 +# Excit. (au) 0.00000000 0.54109264 +# Excit. (eV) 0.00000000 14.72388634 +# PT2 -0.70817209 0.00000000 -0.71911801 0.00000000 +# rPT2 -0.48472139 0.00000000 -0.13338591 0.00000000 +# +# E+PT2 -154.32313868 0.00000000 -153.79299196 0.00000000 +# E+rPT2 -154.09968799 0.00000000 -153.20725987 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.53014671 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 14.42603254 0.00000000 +# ============ ============================= ============================= + + N_det = 5 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 2.578786299167488E-027 + E = -153.614966592898 + Variance = 1.61234554932702 + PT norm = 0.678960889259523 + PT2 = -0.708172086880556 + rPT2 = -0.484721394436362 + E+PT2 = -154.323138679778 +/- 0.000000000000000E+000 + E+rPT2 = -154.099687987334 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.962784539803030E-028 + E = -153.073873956734 + Variance = 1.75444145755225 + PT norm = 2.09553312112371 + PT2 = -0.719118008144181 + rPT2 = -0.133385912253657 + E+PT2 = -153.792991964878 +/- 0.000000000000000E+000 + E+rPT2 = -153.207259868988 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.541092636163540 14.7238863423371 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.530146714899915 14.4260325372280 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.892428118346231 24.2842155021755 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.482885359244 + Vee = 149.792516522917 + Vecp = 0.000000000000000E+000 + T = 153.625582636384 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.074521736907 + Vee = 148.652743829447 + Vecp = 0.000000000000000E+000 + T = 153.898084343681 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5071 -154.27202967 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 99.44981961 253.72184928 6904.12587733 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.335838 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.270089 s ] [ CPU TIME: 1195.528600 s ] <<<<< .. + +* Energy of state 1 -153.6307057928414 +* S^2 of state 1 -0.9324867398350372E-18 +* Energy of state 2 -153.5852047171849 +* S^2 of state 2 0.5517073204647902E-22 +* Saved determinants 13 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.483161 0.1250000 + +.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.316978 s ] [ CPU TIME: 1198.763886 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.317267 s ] [ CPU TIME: 1198.785035 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6307057928414 +* PT2 Energy denominator -153.5852047171849 + +.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.321437 s ] [ CPU TIME: 1199.075509 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.321727 s ] [ CPU TIME: 1199.096239 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 13 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1775939207524061E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 12 -154.3041238091 0.00 1.5847008426 0.3380133175 0.4627 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.336262 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.801673 s ] [ CPU TIME: 1217.275500 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.336262 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.801911 s ] [ CPU TIME: 1217.280837 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 13 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1775939207524061E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 12 -154.3413944303 0.00 1.6616344500 0.4123986194 0.4707 +========== ================= =========== =============== =============== ================= + n_d = 18 + Using pt2-matching weight in selection + # PT2 weight 3.375000 0.1250000 + # Total weight 3.483161 0.1250000 + +.. >>>>> [ RES MEM : 3.336281 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.315987 s ] [ CPU TIME: 1237.526435 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.336281 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.316238 s ] [ CPU TIME: 1237.546214 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.988389 0.2828924 + # Total weight 2.052112 0.2828924 +* Correlation ratio 0.4986309541680128E-01 + +Summary at N_det = 13 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.63070579 -153.58520472 +# Excit. (au) 0.00000000 0.04550108 +# Excit. (eV) 0.00000000 1.23814782 +# PT2 -0.67341802 0.00000000 -0.75618971 0.00000000 +# rPT2 -0.50329695 0.00000000 -0.53539398 0.00000000 +# +# E+PT2 -154.30412381 0.00000000 -154.34139443 0.00000000 +# E+rPT2 -154.13400274 0.00000000 -154.12059869 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.03727062 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -1.01418566 0.00000000 +# ============ ============================= ============================= + + N_det = 13 + N_states = 2 + N_sop = 7 + + * State 1 + < S^2 > = -9.324867398350372E-019 + E = -153.630705792841 + Variance = 1.58470084256719 + PT norm = 0.581389127400771 + PT2 = -0.673418016240667 + rPT2 = -0.503296945892233 + E+PT2 = -154.304123809082 +/- 0.000000000000000E+000 + E+rPT2 = -154.134002738734 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 5.517073204647902E-023 + E = -153.585204717185 + Variance = 1.66163444996811 + PT norm = 0.642182699425299 + PT2 = -0.756189713121604 + rPT2 = -0.535393976397967 + E+PT2 = -154.341394430307 +/- 0.000000000000000E+000 + E+rPT2 = -154.120598693583 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.550107565648887E-002 1.23814781729488 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -3.727062122444824E-002 -1.01418565720641 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.340404515076443E-002 0.364742789195452 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.463446911468 + Vee = 149.736272268131 + Vecp = 0.000000000000000E+000 + T = 153.646649243451 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.191720105564 + Vee = 149.624060690394 + Vecp = 0.000000000000000E+000 + T = 153.532635090940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4847 -153.20425863 + -0.5071 -153.93451218 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1334 -152.90421487 0.30004375 8.16460962 + 0.0000 11.94172930 165.87624148 4513.72420030 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.336323 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.500848 s ] [ CPU TIME: 1250.562936 s ] <<<<< .. + +* Energy of state 1 -153.6467689816819 +* S^2 of state 1 0.2683671034934631E-20 +* Energy of state 2 -153.5891826756557 +* S^2 of state 2 0.1590801220273696E-18 +* Saved determinants 22 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.988389 0.2828924 + # Total weight 2.073713 0.2828924 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.548043 s ] [ CPU TIME: 1253.848251 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.548327 s ] [ CPU TIME: 1253.868962 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6467689816819 +* PT2 Energy denominator -153.5891826756557 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.552401 s ] [ CPU TIME: 1254.156873 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.552726 s ] [ CPU TIME: 1254.180423 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 22 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1785833366215229E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 21 -154.2845192807 0.00 1.5523003446 0.2993271407 0.5470 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.117131 s ] [ CPU TIME: 1277.538627 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.117356 s ] [ CPU TIME: 1277.545899 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 22 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1785833366215229E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 21 -154.3313263718 0.00 1.6482745059 0.3973013959 0.5525 +========== ================= =========== =============== =============== ================= + n_d = 31 + Using pt2-matching weight in selection + # PT2 weight 1.988389 0.2828924 + # Total weight 2.073713 0.2828924 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.721779 s ] [ CPU TIME: 1302.027531 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.722033 s ] [ CPU TIME: 1302.045311 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.132176 0.6624411 + # Total weight 1.180759 0.6624411 +* Correlation ratio 0.7964668790921989E-01 + +Summary at N_det = 22 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64676898 -153.58918268 +# Excit. (au) 0.00000000 0.05758631 +# Excit. (eV) 0.00000000 1.56700381 +# PT2 -0.63775030 0.00000000 -0.74214370 0.00000000 +# rPT2 -0.49083120 0.00000000 -0.53112643 0.00000000 +# +# E+PT2 -154.28451928 0.00000000 -154.33132637 0.00000000 +# E+rPT2 -154.13760018 0.00000000 -154.12030910 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.04680709 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -1.27368632 0.00000000 +# ============ ============================= ============================= + + N_det = 22 + N_states = 2 + N_sop = 13 + + * State 1 + < S^2 > = 2.683671034934631E-021 + E = -153.646768981682 + Variance = 1.55230034456467 + PT norm = 0.547107979050457 + PT2 = -0.637750299030596 + rPT2 = -0.490831199498419 + E+PT2 = -154.284519280713 +/- 0.000000000000000E+000 + E+rPT2 = -154.137600181180 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.590801220273696E-019 + E = -153.589182675656 + Variance = 1.64827450588045 + PT norm = 0.630318487685375 + PT2 = -0.742143696181978 + rPT2 = -0.531126425801941 + E+PT2 = -154.331326371838 +/- 0.000000000000000E+000 + E+rPT2 = -154.120309101458 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.758630602625203E-002 1.56700381438809 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -4.680709112512982E-002 -1.27368632223175 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.729107972272459E-002 0.470514428691537 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.538436970239 + Vee = 149.735929938281 + Vecp = 0.000000000000000E+000 + T = 153.705918443231 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.223492465796 + Vee = 149.626831576011 + Vecp = 0.000000000000000E+000 + T = 153.557658607084 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5033 -154.27924729 + -0.4847 -153.36825792 + -0.5071 -154.21325206 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5354 -154.08426734 0.19497995 5.30567681 + -0.1334 -152.90272179 0.46553613 12.66788837 + 0.0000 10.40246863 164.61572069 4479.42366916 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.337135 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.765568 s ] [ CPU TIME: 1304.965206 s ] <<<<< .. + +* Energy of state 1 -153.6639946689112 +* S^2 of state 1 -0.8076596164954053E-18 +* Energy of state 2 -153.6019393064347 +* S^2 of state 2 0.1514354810445702E-18 +* Saved determinants 42 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 24 +* Number of unique alpha determinants 24 + Using pt2-matching weight in selection + # PT2 weight 1.132176 0.6624411 + # Total weight 1.172589 0.6624411 + +.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.810485 s ] [ CPU TIME: 1307.998738 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.810807 s ] [ CPU TIME: 1308.021304 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6639946689112 +* PT2 Energy denominator -153.6019393064347 + +.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.814994 s ] [ CPU TIME: 1308.308927 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.815264 s ] [ CPU TIME: 1308.327885 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 42 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1807807140052319E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 41 -154.2716171625 0.00 1.5152753548 0.2761772176 0.7427 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.337795 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.608850 s ] [ CPU TIME: 1347.357170 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.337795 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.609132 s ] [ CPU TIME: 1347.377756 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 42 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1807807140052319E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 41 -154.3170699630 0.00 1.6232020416 0.3714705297 0.6659 +========== ================= =========== =============== =============== ================= + n_d = 59 + Using pt2-matching weight in selection + # PT2 weight 1.132176 0.6624411 + # Total weight 1.172589 0.6624411 + +.. >>>>> [ RES MEM : 3.338478 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.297442 s ] [ CPU TIME: 1381.549288 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.338478 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.297718 s ] [ CPU TIME: 1381.566255 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6293974 1.588821 + # Total weight 0.6518638 1.588821 +* Correlation ratio 0.1114196196146497 + +Summary at N_det = 42 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.66399467 -153.60193931 +# Excit. (au) 0.00000000 0.06205536 +# Excit. (eV) 0.00000000 1.68861308 +# PT2 -0.60762249 0.00000000 -0.71513066 0.00000000 +# rPT2 -0.47612705 0.00000000 -0.52143348 0.00000000 +# +# E+PT2 -154.27161716 0.00000000 -154.31706996 0.00000000 +# E+rPT2 -154.14012172 0.00000000 -154.12337279 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.04545280 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -1.23683418 0.00000000 +# ============ ============================= ============================= + + N_det = 42 + N_states = 2 + N_sop = 21 + + * State 1 + < S^2 > = -8.076596164954053E-019 + E = -153.663994668911 + Variance = 1.51527535479330 + PT norm = 0.525525658324856 + PT2 = -0.607622493606010 + rPT2 = -0.476127049790797 + E+PT2 = -154.271617162517 +/- 0.000000000000000E+000 + E+rPT2 = -154.140121718702 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.514354810445702E-019 + E = -153.601939306435 + Variance = 1.62320204162568 + PT norm = 0.609483822318343 + PT2 = -0.715130656601099 + rPT2 = -0.521433484082469 + E+PT2 = -154.317069963036 +/- 0.000000000000000E+000 + E+rPT2 = -154.123372790517 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.205536247657051E-002 1.68861308207010 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -4.545280051851830E-002 -1.23683418336765 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.674892818488161E-002 0.455761728155596 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.638311167235 + Vee = 149.778535051420 + Vecp = 0.000000000000000E+000 + T = 153.745961839859 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.209540666313 + Vee = 149.592203676082 + Vecp = 0.000000000000000E+000 + T = 153.565578076751 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4908 -154.22177025 + -0.5033 -154.24683357 + -0.4847 -154.04253615 + -0.5071 -154.46460985 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5311 -154.28818448 -0.06641423 -1.80722385 + -0.5354 -154.23724722 0.00958635 0.26085785 + -0.1334 -152.90023145 1.14230470 31.08370615 + 0.0000 10.08248072 164.54709057 4477.55614769 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.340481 GB ] [ VIRT MEM : 8.637199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.345665 s ] [ CPU TIME: 1384.726775 s ] <<<<< .. + +* Energy of state 1 -153.6814487773823 +* S^2 of state 1 0.8982921715045025E-18 +* Energy of state 2 -153.6464219121819 +* S^2 of state 2 -0.1106083928841322E-17 +* Saved determinants 96 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 51 +* Number of unique alpha determinants 51 + Using pt2-matching weight in selection + # PT2 weight 0.6293974 1.588821 + # Total weight 0.6391162 1.588821 + +.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.393325 s ] [ CPU TIME: 1388.019147 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.393606 s ] [ CPU TIME: 1388.040408 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6814487773823 +* PT2 Energy denominator -153.6464219121819 + +.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.398459 s ] [ CPU TIME: 1388.388082 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.398735 s ] [ CPU TIME: 1388.408570 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 96 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1867142289876938E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 76 -154.2438645061 0.708E-02 1.4591169870 0.2433726628 1.0129 + 92 -154.2570398156 0.00 1.4778851288 0.2505691823 1.0270 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.345634 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.443843 s ] [ CPU TIME: 1453.506914 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.345634 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.444144 s ] [ CPU TIME: 1453.528090 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 96 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1867142289876938E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 87 -154.2627461678 0.709E-02 1.5229637700 0.2829088728 1.0121 + 93 -154.2709222819 0.00 1.5355632815 0.2876095457 1.0123 +========== ================= =========== =============== =============== ================= + n_d = 135 + Using pt2-matching weight in selection + # PT2 weight 0.6293974 1.588821 + # Total weight 0.6391162 1.588821 + +.. >>>>> [ RES MEM : 3.345970 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.477286 s ] [ CPU TIME: 1517.691142 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.345970 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.477557 s ] [ CPU TIME: 1517.708922 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6414048 1.559078 + # Total weight 0.6513090 1.559078 +* Correlation ratio 0.1435675523676608 + +Summary at N_det = 96 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68144878 -153.64642191 +# Excit. (au) 0.00000000 0.03502687 +# Excit. (eV) 0.00000000 0.95312992 +# PT2 -0.57559104 0.00000000 -0.62450037 0.00000000 +# rPT2 -0.46026325 0.00000000 -0.48500756 0.00000000 +# +# E+PT2 -154.25703982 0.00000000 -154.27092228 0.00000000 +# E+rPT2 -154.14171203 0.00000000 -154.13142948 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.01388247 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.37776130 0.00000000 +# ============ ============================= ============================= + + N_det = 96 + N_states = 2 + N_sop = 36 + + * State 1 + < S^2 > = 8.982921715045025E-019 + E = -153.681448777382 + Variance = 1.47788512878743 + PT norm = 0.500568858723276 + PT2 = -0.575591038204436 + rPT2 = -0.460263251597967 + E+PT2 = -154.257039815587 +/- 0.000000000000000E+000 + E+rPT2 = -154.141712028980 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.106083928841322E-018 + E = -153.646421912182 + Variance = 1.53556328154929 + PT norm = 0.536292406920495 + PT2 = -0.624500369713889 + rPT2 = -0.485007564435540 + E+PT2 = -154.270922281896 +/- 0.000000000000000E+000 + E+rPT2 = -154.131429476617 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.502686520045017E-002 0.953129922071078 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.388246630900281E-002 -0.377761297093870 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.028255236289510E-002 0.279802610831757 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.586845114792 + Vee = 149.726655919874 + Vecp = 0.000000000000000E+000 + T = 153.728920810491 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.240616340894 + Vee = 149.536185088751 + Vecp = 0.000000000000000E+000 + T = 153.608189732916 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4761 -154.18785239 + -0.4908 -154.20359168 + -0.5033 -154.22340030 + -0.4847 -154.24549800 + -0.5071 -154.45258614 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5214 -154.23870347 -0.05085108 -1.38372878 + -0.5311 -154.24581306 -0.04222138 -1.14890281 + -0.5354 -154.24068155 -0.01728125 -0.47024687 + -0.1334 -152.90464456 1.34085344 36.48649482 + 0.0000 10.01868372 164.47126986 4475.49296035 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.361858 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.541782 s ] [ CPU TIME: 1521.944285 s ] <<<<< .. + +* Energy of state 1 -153.7070676489586 +* S^2 of state 1 -0.1566065214621707E-17 +* Energy of state 2 -153.6798214900857 +* S^2 of state 2 0.3271674788489296E-18 +* Saved determinants 203 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 98 +* Number of unique alpha determinants 98 + Using pt2-matching weight in selection + # PT2 weight 0.6414048 1.559078 + # Total weight 0.6552709 1.559078 + +.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.643672 s ] [ CPU TIME: 1528.930429 s ] <<<<< .. + +* Number of generators 203 + +.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.643984 s ] [ CPU TIME: 1528.952338 s ] <<<<< .. + +* Number of selectors 203 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7070676489586 +* PT2 Energy denominator -153.6798214900857 + +.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.648559 s ] [ CPU TIME: 1529.267092 s ] <<<<< .. + +* Number of generators 203 + +.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.648868 s ] [ CPU TIME: 1529.288018 s ] <<<<< .. + +* Number of selectors 203 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 203 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1984734762459993E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1715716613 0.679E-01 1.3415802779 0.1805825384 1.3900 + 197 -154.2359810647 0.00 1.4153178950 0.2193547481 1.7260 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.399344 s ] [ CPU TIME: 1650.093420 s ] <<<<< .. + +* Number of generators 203 + +.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.399642 s ] [ CPU TIME: 1650.114734 s ] <<<<< .. + +* Number of selectors 203 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 203 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1984734762459993E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1667106807 0.104 1.4123518433 0.1948533967 1.3763 + 199 -154.2513166792 0.00 1.4678349268 0.2484275140 1.7046 +========== ================= =========== =============== =============== ================= + n_d = 287 + Using pt2-matching weight in selection + # PT2 weight 0.6414048 1.559078 + # Total weight 0.6552709 1.559078 + +.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.123623 s ] [ CPU TIME: 1769.477962 s ] <<<<< .. + +* Number of generators 203 + +.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.123923 s ] [ CPU TIME: 1769.498600 s ] <<<<< .. + +* Number of selectors 203 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6742951 1.483030 + # Total weight 0.6888722 1.483030 +* Correlation ratio 0.1915511687137166 + +Summary at N_det = 203 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70706765 -153.67982149 +# Excit. (au) 0.00000000 0.02724616 +# Excit. (eV) 0.00000000 0.74140604 +# PT2 -0.52891342 0.00000000 -0.57149519 0.00000000 +# rPT2 -0.43376500 0.00000000 -0.45777202 0.00000000 +# +# E+PT2 -154.23598106 0.00000000 -154.25131668 0.00000000 +# E+rPT2 -154.14083265 0.00000000 -154.13759351 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.01533561 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.41730349 0.00000000 +# ============ ============================= ============================= + + N_det = 203 + N_states = 2 + N_sop = 69 + + * State 1 + < S^2 > = -1.566065214621707E-018 + E = -153.707067648959 + Variance = 1.41531789501466 + PT norm = 0.468353230044190 + PT2 = -0.528913415717169 + rPT2 = -0.433765002797122 + E+PT2 = -154.235981064676 +/- 0.000000000000000E+000 + E+rPT2 = -154.140832651756 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.271674788489296E-019 + E = -153.679821490086 + Variance = 1.46783492678554 + PT norm = 0.498425033488038 + PT2 = -0.571495189152445 + rPT2 = -0.457772023397578 + E+PT2 = -154.251316679238 +/- 0.000000000000000E+000 + E+rPT2 = -154.137593513483 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.724615887296977E-002 0.741406036044474 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.533561456230648E-002 -0.417303490593140 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.239138272505215E-003 8.814147630918061E-002 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.323560459339 + Vee = 149.480547430081 + Vecp = 0.000000000000000E+000 + T = 153.686125773255 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.564736931119 + Vee = 149.720692298518 + Vecp = 0.000000000000000E+000 + T = 153.714403535470 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4603 -154.12643762 + -0.4761 -154.14621366 + -0.4908 -154.16472686 + -0.5033 -154.18368336 + -0.4847 -154.23562287 + -0.5071 -154.34328947 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4850 -154.24119798 -0.11476035 -3.12278953 + -0.5214 -154.23976537 -0.09355171 -2.54567269 + -0.5311 -154.24366351 -0.07893666 -2.14797663 + -0.5354 -154.24092482 -0.05724146 -1.55762013 + -0.1334 -152.92298739 1.31263548 35.71864479 + 0.0000 9.49731310 163.84060257 4458.33162251 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.385363 s ] [ CPU TIME: 1787.951493 s ] <<<<< .. + +* Energy of state 1 -153.7578181372877 +* S^2 of state 1 -0.3459251419547692E-18 +* Energy of state 2 -153.7068298995191 +* S^2 of state 2 0.8196039234965987E-18 +* Saved determinants 487 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 209 +* Number of unique alpha determinants 209 + Using pt2-matching weight in selection + # PT2 weight 0.6742951 1.483030 + # Total weight 0.6770554 1.483030 + +.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.448201 s ] [ CPU TIME: 1792.079237 s ] <<<<< .. + +* Number of generators 487 + +.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.448485 s ] [ CPU TIME: 1792.100534 s ] <<<<< .. + +* Number of selectors 487 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7578181372877 +* PT2 Energy denominator -153.7068298995191 + +.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.453237 s ] [ CPU TIME: 1792.436335 s ] <<<<< .. + +* Number of generators 487 + +.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.453560 s ] [ CPU TIME: 1792.459972 s ] <<<<< .. + +* Number of selectors 487 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 487 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2296813014894724E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1497173360 0.596E-01 1.1821750209 0.1443766381 1.6163 + 316 -154.2123239715 0.374E-02 1.2938796958 0.1762492665 2.6169 + 473 -154.2140551246 0.314E-02 1.2981758558 0.1769512625 3.6471 + 480 -154.2149383890 0.00 1.2957394146 0.1777841789 3.6617 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.497631 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.186719 s ] [ CPU TIME: 2049.841417 s ] <<<<< .. + +* Number of generators 487 + +.. >>>>> [ RES MEM : 3.497631 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.187029 s ] [ CPU TIME: 2049.864301 s ] <<<<< .. + +* Number of selectors 487 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 487 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2296813014894724E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1358037263 0.106 1.2978954776 0.1645948123 1.3953 + 274 -154.2302761486 0.323E-02 1.4060241257 0.2163950389 2.4178 + 438 -154.2309774903 0.253E-02 1.4113816025 0.2161988183 3.4263 + 481 -154.2313797322 0.00 1.4065440189 0.2169711597 3.6590 +========== ================= =========== =============== =============== ================= + n_d = 688 + Using pt2-matching weight in selection + # PT2 weight 0.6742951 1.483030 + # Total weight 0.6770554 1.483030 + +.. >>>>> [ RES MEM : 3.497643 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.940054 s ] [ CPU TIME: 2310.204967 s ] <<<<< .. + +* Number of generators 487 + +.. >>>>> [ RES MEM : 3.497643 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.940336 s ] [ CPU TIME: 2310.223895 s ] <<<<< .. + +* Number of selectors 487 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6557642 1.524938 + # Total weight 0.6584487 1.524938 +* Correlation ratio 0.2834431284198864 + +Summary at N_det = 487 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.75781814 -153.70682990 +# Excit. (au) 0.00000000 0.05098824 +# Excit. (eV) 0.00000000 1.38746116 +# PT2 -0.45712025 0.00000000 -0.52454983 0.00000000 +# rPT2 -0.38811886 0.00000000 -0.43102898 0.00000000 +# +# E+PT2 -154.21493839 0.00000000 -154.23137973 0.00000000 +# E+rPT2 -154.14593700 0.00000000 -154.13785888 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.01644134 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.44739191 0.00000000 +# ============ ============================= ============================= + + N_det = 487 + N_states = 2 + N_sop = 140 + + * State 1 + < S^2 > = -3.459251419547692E-019 + E = -153.757818137288 + Variance = 1.29573941458304 + PT norm = 0.421644612096791 + PT2 = -0.457120251746138 + rPT2 = -0.388118859067278 + E+PT2 = -154.214938389034 +/- 0.000000000000000E+000 + E+rPT2 = -154.145936996355 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 8.196039234965987E-019 + E = -153.706829899519 + Variance = 1.40654401892590 + PT norm = 0.465801631275916 + PT2 = -0.524549832728929 + rPT2 = -0.431028975952510 + E+PT2 = -154.231379732248 +/- 0.000000000000000E+000 + E+rPT2 = -154.137858875472 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.098823776862105E-002 1.38746116196327 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.644134321417035E-002 -0.447391911516667 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 8.078120883396878E-003 0.219816951474546 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.594057341189 + Vee = 149.615801366489 + Vecp = 0.000000000000000E+000 + T = 153.770618230368 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.286479635252 + Vee = 149.457232624240 + Vecp = 0.000000000000000E+000 + T = 153.672597504448 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4338 -154.18933809 + -0.4603 -154.17034576 + -0.4761 -154.16888847 + -0.4908 -154.17263779 + -0.5033 -154.18007739 + -0.4847 -154.21588399 + -0.5071 -154.26784130 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4578 -154.14213583 0.04720226 1.28443942 + -0.4850 -154.19032282 -0.01997706 -0.54360376 + -0.5214 -154.21267434 -0.04378587 -1.19147478 + -0.5311 -154.22018617 -0.04754838 -1.29385777 + -0.5354 -154.22062384 -0.04054646 -1.10332577 + -0.1334 -152.95884654 1.25703745 34.20574471 + 0.0000 8.20202859 162.46986989 4421.03207185 + =========== =================== =================== =================== + +* Number of unique alpha determinants 413 +* Number of unique beta determinants 413 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.990424 s ] [ CPU TIME: 2313.547024 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.991336 s ] [ CPU TIME: 2313.610310 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.992022 s ] [ CPU TIME: 2313.657297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.992308 s ] [ CPU TIME: 2313.677498 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1167 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2892322838306427E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7578211528 0.000002 0.865E-03 -153.7068354402 0.000004 0.606E-01 + 2 -153.8068395622 0.000044 0.887E-02 -153.7580120574 0.000000 0.131E-03 + 3 -153.8102987362 0.000006 0.348E-03 -153.7580522289 0.000000 0.692E-05 + 4 -153.8106817062 0.000001 0.178E-04 -153.7580574836 0.000000 0.564E-06 + 5 -153.8107000355 0.000000 0.581E-06 -153.7580578414 0.000000 0.188E-07 + 6 -153.8107008651 0.000000 0.186E-07 -153.7580578621 0.000000 0.536E-09 + 7 -153.8107008902 0.000000 0.563E-09 -153.7580578628 0.000000 0.188E-10 + 8 -153.8107008909 0.000000 0.186E-10 -153.7580578628 0.000000 0.721E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.500648 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.068700 s ] [ CPU TIME: 2318.964340 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.500648 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.069019 s ] [ CPU TIME: 2318.987511 s ] <<<<< .. + +* Energy of state 1 -153.8107008909438 +* S^2 of state 1 0.2604316201739520E-10 +* Energy of state 2 -153.7580578627827 +* S^2 of state 2 0.1245290098807962E-11 +* Saved determinants 1167 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6557642 1.524938 + # Total weight 0.6679883 1.524938 + +.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.143369 s ] [ CPU TIME: 2323.483447 s ] <<<<< .. + +* Number of generators 1167 + +.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.143646 s ] [ CPU TIME: 2323.504058 s ] <<<<< .. + +* Number of selectors 1167 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8107008909438 +* PT2 Energy denominator -153.7580578627827 + +.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.150230 s ] [ CPU TIME: 2323.975154 s ] <<<<< .. + +* Number of generators 1166 + +.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.150549 s ] [ CPU TIME: 2323.998509 s ] <<<<< .. + +* Number of selectors 1166 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 1166 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3044196523725987E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1936472350 0.181E-03 1.1722585746 0.1366625511 2.8499 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.498966 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.486896 s ] [ CPU TIME: 2554.369444 s ] <<<<< .. + +* Number of generators 1157 + +.. >>>>> [ RES MEM : 3.498966 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.487183 s ] [ CPU TIME: 2554.388944 s ] <<<<< .. + +* Number of selectors 1157 +* Number of comb teeth 24 +* pt2_n_tasks_max 1 +* Number of tasks 1157 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3044089447706938E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2129489782 0.299E-03 1.2916966092 0.1764610039 2.7545 +========== ================= =========== =============== =============== ================= + n_d = 1650 + Using pt2-matching weight in selection + # PT2 weight 0.6557642 1.524938 + # Total weight 0.6679883 1.524938 + +.. >>>>> [ RES MEM : 3.499210 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.101068 s ] [ CPU TIME: 2789.187149 s ] <<<<< .. + +* Number of generators 1167 + +.. >>>>> [ RES MEM : 3.499210 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.101352 s ] [ CPU TIME: 2789.205570 s ] <<<<< .. + +* Number of selectors 1167 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.5535094 1.806654 + # Total weight 0.5638273 1.806654 +* Correlation ratio 0.3799646057306273 + +Summary at N_det = 1167 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.81070089 -153.75805786 +# Excit. (au) 0.00000000 0.05264303 +# Excit. (eV) 0.00000000 1.43249032 +# PT2 -0.38284193 0.00010355 -0.45454801 0.00001865 +# rPT2 -0.33682167 0.00009111 -0.38640433 0.00001585 +# +# E+PT2 -154.19354282 0.00010355 -154.21260587 0.00001865 +# E+rPT2 -154.14752256 0.00009111 -154.14446219 0.00001585 +# Excit. (au) 0.00000000 0.00014645 -0.01906305 0.00010522 +# Excit. (eV) 0.00000000 0.00398505 -0.51873223 0.00286319 +# ============ ============================= ============================= + + N_det = 1167 + N_states = 2 + N_sop = 295 + + * State 1 + < S^2 > = 2.604316201739520E-011 + E = -153.810700890944 + Variance = 1.17195997279791 + PT norm = 0.369636231310479 + PT2 = -0.382841929003981 + rPT2 = -0.336821666869262 + E+PT2 = -154.193542819948 +/- 1.035541974775598E-004 + E+rPT2 = -154.147522557813 +/- 9.110626282874494E-005 + + * State 2 + < S^2 > = 1.245290098807962E-012 + E = -153.758057862783 + Variance = 1.29066822949560 + PT norm = 0.419944410199488 + PT2 = -0.454548007662650 + rPT2 = -0.386404326577436 + E+PT2 = -154.212605870445 +/- 1.864983731547797E-005 + E+rPT2 = -154.144462189360 +/- 1.585394217372598E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.264302816118516E-002 1.43249031969356 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.906305049748391E-002 -0.518732228280319 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.060368453020601E-003 8.327689984368974E-002 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.347694008298 + Vee = 149.331672362826 + Vecp = 0.000000000000000E+000 + T = 153.755501147483 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.581002980808 + Vee = 149.606904867794 + Vecp = 0.000000000000000E+000 + T = 153.766220643186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3881 -154.15793349 + -0.4338 -154.17111529 + -0.4603 -154.16651970 + -0.4761 -154.16636683 + -0.4908 -154.16857964 + -0.5033 -154.17291583 + -0.4847 -154.19598767 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4310 -154.20164021 -0.04370672 -1.18932093 + -0.4578 -154.18313118 -0.01201589 -0.32696910 + -0.4850 -154.19169406 -0.02517436 -0.68502950 + -0.5214 -154.20342315 -0.03705632 -1.00835424 + -0.5311 -154.20938612 -0.04080648 -1.11040118 + -0.5354 -154.21065485 -0.03773902 -1.02693142 + -0.1334 -153.04165975 1.15432792 31.41087489 + =========== =================== =================== =================== + +* Number of unique alpha determinants 787 +* Number of unique beta determinants 787 + +.. >>>>> [ RES MEM : 3.499474 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.155956 s ] [ CPU TIME: 2792.732865 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2793 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6153583526611328E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8107016989 0.000001 0.174E-02 -153.7581616979 0.000076 0.692E-01 + 2 -153.8805688307 0.000029 0.986E-02 -153.8128786230 0.000001 0.730E-04 + 3 -153.8853521960 0.000004 0.383E-03 -153.8129324237 0.000000 0.493E-05 + 4 -153.8858264335 0.000000 0.235E-04 -153.8129352314 0.000000 0.264E-06 + 5 -153.8858559952 0.000000 0.158E-05 -153.8129354648 0.000000 0.648E-08 + 6 -153.8858580430 0.000000 0.798E-07 -153.8129354739 0.000000 0.272E-09 + 7 -153.8858581563 0.000000 0.235E-08 -153.8129354743 0.000000 0.984E-11 + 8 -153.8858581600 0.000000 0.659E-10 -153.8129354743 0.000000 0.480E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.485874 GB ] [ VIRT MEM : 8.774742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.335745 s ] [ CPU TIME: 2805.267911 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.485874 GB ] [ VIRT MEM : 8.774742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.336084 s ] [ CPU TIME: 2805.291036 s ] <<<<< .. + +* Energy of state 1 -153.8858581599836 +* S^2 of state 1 0.3470208692402776E-10 +* Energy of state 2 -153.8129354742894 +* S^2 of state 2 0.8902305023094911E-12 +* Saved determinants 2793 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5535094 1.806654 + # Total weight 0.5567064 1.806654 + +.. >>>>> [ RES MEM : 3.485142 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.462969 s ] [ CPU TIME: 2812.109932 s ] <<<<< .. + +* Number of generators 2791 + +.. >>>>> [ RES MEM : 3.485142 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.463260 s ] [ CPU TIME: 2812.131283 s ] <<<<< .. + +* Number of selectors 2791 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8858581599836 +* PT2 Energy denominator -153.8129354742894 + +.. >>>>> [ RES MEM : 3.485767 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.469296 s ] [ CPU TIME: 2812.557767 s ] <<<<< .. + +* Number of generators 2779 + +.. >>>>> [ RES MEM : 3.485767 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.469585 s ] [ CPU TIME: 2812.578744 s ] <<<<< .. + +* Number of selectors 2779 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* Number of tasks 2779 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4831020284444094E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1818661157 0.105E-02 1.0020807879 0.0942757099 5.0913 + 12 -154.1817740270 0.224E-03 1.0014240450 0.0942751808 6.2089 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.425304 GB ] [ VIRT MEM : 8.709530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.391440 s ] [ CPU TIME: 3300.476751 s ] <<<<< .. + +* Number of generators 2784 + +.. >>>>> [ RES MEM : 3.425304 GB ] [ VIRT MEM : 8.709530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.391726 s ] [ CPU TIME: 3300.497937 s ] <<<<< .. + +* Number of selectors 2784 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* Number of tasks 2784 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4830970495939255E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1919242317 0.277E-03 1.1662602292 0.1342115140 4.8733 +========== ================= =========== =============== =============== ================= + n_d = 3949 + Using pt2-matching weight in selection + # PT2 weight 0.5535094 1.806654 + # Total weight 0.5567064 1.806654 + +.. >>>>> [ RES MEM : 3.421898 GB ] [ VIRT MEM : 8.705982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.882462 s ] [ CPU TIME: 3678.708518 s ] <<<<< .. + +* Number of generators 2791 + +.. >>>>> [ RES MEM : 3.421898 GB ] [ VIRT MEM : 8.705982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.882754 s ] [ CPU TIME: 3678.727775 s ] <<<<< .. + +* Number of selectors 2791 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.4045346 2.433258 + # Total weight 0.4068712 2.433258 +* Correlation ratio 0.5099791458427201 + +Summary at N_det = 2793 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.88585816 -153.81293547 +# Excit. (au) 0.00000000 0.07292269 +# Excit. (eV) 0.00000000 1.98432812 +# PT2 -0.29606123 0.00020308 -0.37911999 0.00003496 +# rPT2 -0.27054614 0.00018557 -0.33423776 0.00003082 +# +# E+PT2 -154.18191939 0.00020308 -154.19205546 0.00003496 +# E+rPT2 -154.15640430 0.00018557 -154.14717323 0.00003082 +# Excit. (au) 0.00000000 0.00028719 -0.01013608 0.00020606 +# Excit. (eV) 0.00000000 0.00781488 -0.27581676 0.00560723 +# ============ ============================= ============================= + + N_det = 2793 + N_states = 2 + N_sop = 647 + + * State 1 + < S^2 > = 3.470208692402776E-011 + E = -153.885858159984 + Variance = 1.00206137253104 + PT norm = 0.307098602147510 + PT2 = -0.296061226726705 + rPT2 = -0.270546141479676 + E+PT2 = -154.181919386710 +/- 2.030750904949165E-004 + E+rPT2 = -154.156404301463 +/- 1.855737165297636E-004 + + * State 2 + < S^2 > = 8.902305023094911E-013 + E = -153.812935474289 + Variance = 1.16619974914315 + PT norm = 0.366445561619307 + PT2 = -0.379119987598840 + rPT2 = -0.334237756342011 + E+PT2 = -154.192055461888 +/- 3.495605529807427E-005 + E+rPT2 = -154.147173230631 +/- 3.081777240866153E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.292268569423754E-002 1.98432812457533 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -1.013607517789672E-002 -0.275816762051864 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 9.231070831901889E-003 0.251190329830891 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.612131374206 + Vee = 149.436407154446 + Vecp = 0.000000000000000E+000 + T = 153.840046452732 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.391850206803 + Vee = 149.360846102008 + Vecp = 0.000000000000000E+000 + T = 153.768249023461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3368 -154.19266085 + -0.3881 -154.18020759 + -0.4338 -154.17993253 + -0.4603 -154.17613260 + -0.4761 -154.17496667 + -0.4908 -154.17538713 + -0.5033 -154.17726648 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3864 -154.16454321 0.02811763 0.76512007 + -0.4310 -154.17963231 0.00057528 0.01565408 + -0.4578 -154.17632258 0.00360996 0.09823195 + -0.4850 -154.18198066 -0.00584806 -0.15913379 + -0.5214 -154.19066622 -0.01569956 -0.42720688 + -0.5311 -154.19586363 -0.02047650 -0.55719419 + -0.5354 -154.19771721 -0.02045074 -0.55649313 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1552 +* Number of unique beta determinants 1552 + +.. >>>>> [ RES MEM : 3.415375 GB ] [ VIRT MEM : 8.698887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.939760 s ] [ CPU TIME: 3682.533053 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6602 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1346502080559731E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8858583363 0.000000 0.154E-02 -153.8130456073 0.000077 0.640E-01 + 2 -153.9442703540 0.000014 0.771E-02 -153.8883769907 0.000001 0.709E-04 + 3 -153.9487592857 0.000004 0.363E-03 -153.8884485522 0.000000 0.471E-05 + 4 -153.9492482043 0.000001 0.177E-04 -153.8884541431 0.000000 0.687E-06 + 5 -153.9492773794 0.000000 0.104E-05 -153.8884545789 0.000000 0.667E-07 + 6 -153.9492790377 0.000000 0.452E-07 -153.8884546347 0.000000 0.260E-08 + 7 -153.9492791157 0.000000 0.190E-08 -153.8884546383 0.000000 0.122E-09 + 8 -153.9492791191 0.000000 0.924E-10 -153.8884546385 0.000000 0.793E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.423481 GB ] [ VIRT MEM : 8.706284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.025067 s ] [ CPU TIME: 3688.652970 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.025765 s ] [ CPU TIME: 3688.703957 s ] <<<<< .. + +* Energy of state 1 -153.9492791191162 +* S^2 of state 1 0.7907904857708424E-10 +* Energy of state 2 -153.8884546384887 +* S^2 of state 2 0.1798348465247489E-10 +* Saved determinants 6602 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4045346 2.433258 + # Total weight 0.4116765 2.433258 + +.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.261738 s ] [ CPU TIME: 3700.237354 s ] <<<<< .. + +* Number of generators 6599 + +.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.262049 s ] [ CPU TIME: 3700.259926 s ] <<<<< .. + +* Number of selectors 6599 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9492791191162 +* PT2 Energy denominator -153.8884546384887 + +.. >>>>> [ RES MEM : 3.421371 GB ] [ VIRT MEM : 8.701355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.270695 s ] [ CPU TIME: 3700.880327 s ] <<<<< .. + +* Number of generators 6580 + +.. >>>>> [ RES MEM : 3.421371 GB ] [ VIRT MEM : 8.701355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.271009 s ] [ CPU TIME: 3700.902956 s ] <<<<< .. + +* Number of selectors 6580 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* Number of tasks 6580 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9016750231385232E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1767615048 0.664E-03 0.8525278087 0.0647979232 11.0344 + 23 -154.1761885442 0.107E-03 0.8495598846 0.0646923369 12.1981 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.520363 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.283364 s ] [ CPU TIME: 4618.746570 s ] <<<<< .. + +* Number of generators 6562 + +.. >>>>> [ RES MEM : 3.520363 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.283669 s ] [ CPU TIME: 4618.769222 s ] <<<<< .. + +* Number of selectors 6562 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 6562 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9016613565385341E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1806009066 0.199E-03 0.9936030590 0.0922668681 10.7689 +========== ================= =========== =============== =============== ================= + n_d = 9336 + Using pt2-matching weight in selection + # PT2 weight 0.4045346 2.433258 + # Total weight 0.4116765 2.433258 + +.. >>>>> [ RES MEM : 3.522099 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.030314 s ] [ CPU TIME: 5445.987978 s ] <<<<< .. + +* Number of generators 6599 + +.. >>>>> [ RES MEM : 3.522099 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.030605 s ] [ CPU TIME: 5446.009448 s ] <<<<< .. + +* Number of selectors 6599 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.3165905 2.959916 + # Total weight 0.3221797 2.959916 +* Correlation ratio 0.6182106764093708 + +Summary at N_det = 6602 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.94927912 -153.88845464 +# Excit. (au) 0.00000000 0.06082448 +# Excit. (eV) 0.00000000 1.65511907 +# PT2 -0.22683321 0.00010448 -0.29241235 0.00003044 +# rPT2 -0.21305372 0.00009813 -0.26769891 0.00002787 +# +# E+PT2 -154.17611233 0.00010448 -154.18086699 0.00003044 +# E+rPT2 -154.16233284 0.00009813 -154.15615354 0.00002787 +# Excit. (au) 0.00000000 0.00014776 -0.00475466 0.00010883 +# Excit. (eV) 0.00000000 0.00402074 -0.12938083 0.00296129 +# ============ ============================= ============================= + + N_det = 6602 + N_states = 2 + N_sop = 1443 + + * State 1 + < S^2 > = 7.907904857708424E-011 + E = -153.949279119116 + Variance = 0.849209699467938 + PT norm = 0.254314988334882 + PT2 = -0.226833211341871 + rPT2 = -0.213053724517729 + E+PT2 = -154.176112330458 +/- 1.044817754294515E-004 + E+rPT2 = -154.162332843634 +/- 9.813479810908333E-005 + + * State 2 + < S^2 > = 1.798348465247489E-011 + E = -153.888454638489 + Variance = 0.994902339189139 + PT norm = 0.303838861026725 + PT2 = -0.292412347998958 + rPT2 = -0.267698906074140 + E+PT2 = -154.180866986488 +/- 3.043902663830587E-005 + E+rPT2 = -154.156153544563 +/- 2.786645019883065E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.082448062750245E-002 1.65511906785652 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -4.754656029584470E-003 -0.129380831114010 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.179299071078503E-003 0.168147357988383 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.410714441904 + Vee = 149.185110479507 + Vecp = 0.000000000000000E+000 + T = 153.826505236236 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.601284823426 + Vee = 149.427010869091 + Vecp = 0.000000000000000E+000 + T = 153.835999708802 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2705 -154.18430266 + -0.3368 -154.18824351 + -0.3881 -154.18297392 + -0.4338 -154.18223380 + -0.4603 -154.17968003 + -0.4761 -154.17865124 + -0.4908 -154.17864920 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3342 -154.19228312 -0.00798045 -0.21715931 + -0.3864 -154.18225140 0.00599211 0.16305369 + -0.4310 -154.18419160 -0.00121768 -0.03313471 + -0.4578 -154.18177925 0.00045455 0.01236891 + -0.4850 -154.18395293 -0.00427289 -0.11627140 + -0.5214 -154.18849781 -0.00984657 -0.26793892 + -0.5311 -154.19178522 -0.01313603 -0.35744960 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3065 +* Number of unique beta determinants 3065 + +.. >>>>> [ RES MEM : 3.522297 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.335871 s ] [ CPU TIME: 5467.491465 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 14863 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2889042347669601E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9490476986 0.000017 0.987E-03 -153.8884627591 0.000005 0.475E-01 + 2 -154.0092269947 0.000007 0.425E-02 -153.9507690652 0.000000 0.805E-04 + 3 -154.0123036431 0.000001 0.300E-03 -153.9508319621 0.000000 0.988E-05 + 4 -154.0127013691 0.000000 0.103E-04 -153.9508427137 0.000000 0.132E-05 + 5 -154.0127219214 0.000000 0.622E-06 -153.9508440318 0.000000 0.785E-07 + 6 -154.0127230647 0.000000 0.353E-07 -153.9508441443 0.000000 0.422E-08 + 7 -154.0127231352 0.000000 0.207E-08 -153.9508441511 0.000000 0.271E-09 + 8 -154.0127231392 0.000000 0.113E-09 -153.9508441515 0.000000 0.140E-10 + 9 -154.0127231394 0.000000 0.536E-11 -153.9508441515 0.000000 0.739E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.546093 GB ] [ VIRT MEM : 8.804287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.718037 s ] [ CPU TIME: 5494.524819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.539520 GB ] [ VIRT MEM : 8.794308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.719344 s ] [ CPU TIME: 5494.617892 s ] <<<<< .. + +* Energy of state 1 -154.0127231393893 +* S^2 of state 1 0.3691723571035354E-11 +* Energy of state 2 -153.9508441515342 +* S^2 of state 2 0.1085881295400624E-11 +* Saved determinants 14863 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3165905 2.959916 + # Total weight 0.3171744 2.959916 + +.. >>>>> [ RES MEM : 3.536583 GB ] [ VIRT MEM : 8.789051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.140759 s ] [ CPU TIME: 5514.665417 s ] <<<<< .. + +* Number of generators 14854 + +.. >>>>> [ RES MEM : 3.536583 GB ] [ VIRT MEM : 8.789051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.141110 s ] [ CPU TIME: 5514.690604 s ] <<<<< .. + +* Number of selectors 14854 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0127231393893 +* PT2 Energy denominator -153.9508441515342 + +.. >>>>> [ RES MEM : 3.540073 GB ] [ VIRT MEM : 8.795475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.155995 s ] [ CPU TIME: 5515.744521 s ] <<<<< .. + +* Number of generators 14807 + +.. >>>>> [ RES MEM : 3.540073 GB ] [ VIRT MEM : 8.795475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.156307 s ] [ CPU TIME: 5515.767346 s ] <<<<< .. + +* Number of selectors 14807 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 15120 +* Number of fragmented tasks 313 +* Number of threads for PT2 72 +* Memory (Gb) 0.1809846941009164 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1759821399 0.482E-03 0.6686243822 0.0424312106 10.9992 + 10 -154.1762934035 0.364E-03 0.6712521797 0.0424484828 12.0765 + 14 -154.1763617445 0.339E-03 0.6720797502 0.0424388116 15.4625 + 20 -154.1761642487 0.255E-03 0.6708832323 0.0424118017 17.9369 + 27 -154.1761712371 0.229E-03 0.6710527968 0.0424068121 20.6131 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.779583 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.465687 s ] [ CPU TIME: 7028.956737 s ] <<<<< .. + +* Number of generators 14771 + +.. >>>>> [ RES MEM : 3.779583 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.466025 s ] [ CPU TIME: 7028.981445 s ] <<<<< .. + +* Number of selectors 14771 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 15041 +* Number of fragmented tasks 270 +* Number of threads for PT2 72 +* Memory (Gb) 0.1809826760366559 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1751442051 0.393E-03 0.8441492729 0.0634770083 11.1312 + 19 -154.1756082587 0.181E-03 0.8454953052 0.0636186768 12.8072 +========== ================= =========== =============== =============== ================= + n_d = 21019 + Using pt2-matching weight in selection + # PT2 weight 0.3165905 2.959916 + # Total weight 0.3171744 2.959916 + +.. >>>>> [ RES MEM : 3.778732 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.340433 s ] [ CPU TIME: 7942.377125 s ] <<<<< .. + +* Number of generators 14854 + +.. >>>>> [ RES MEM : 3.778732 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.340756 s ] [ CPU TIME: 7942.401079 s ] <<<<< .. + +* Number of selectors 14854 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.2303055 3.375000 + # Total weight 0.2307303 3.375000 +* Correlation ratio 0.7225925448388252 + +Summary at N_det = 14863 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.01272314 -153.95084415 +# Excit. (au) 0.00000000 0.06187899 +# Excit. (eV) 0.00000000 1.68381368 +# PT2 -0.16344810 0.00022929 -0.22476411 0.00018099 +# rPT2 -0.15679876 0.00021996 -0.21132020 0.00017016 +# +# E+PT2 -154.17617124 0.00022929 -154.17560826 0.00018099 +# E+rPT2 -154.16952190 0.00021996 -154.16216435 0.00017016 +# Excit. (au) 0.00000000 0.00032427 0.00056298 0.00029212 +# Excit. (eV) 0.00000000 0.00882381 0.01531943 0.00794888 +# ============ ============================= ============================= + + N_det = 14863 + N_states = 2 + N_sop = 3173 + + * State 1 + < S^2 > = 3.691723571035354E-012 + E = -154.012723139389 + Variance = 0.671052796842158 + PT norm = 0.205929143321454 + PT2 = -0.163448097687675 + rPT2 = -0.156798762052640 + E+PT2 = -154.176171237077 +/- 2.292926950982882E-004 + E+rPT2 = -154.169521901442 +/- 2.199646936719048E-004 + + * State 2 + < S^2 > = 1.085881295400624E-012 + E = -153.950844151534 + Variance = 0.845495305174421 + PT norm = 0.252227430712497 + PT2 = -0.224764107204362 + rPT2 = -0.211320195955733 + E+PT2 = -154.175608258739 +/- 1.809876876841310E-004 + E+rPT2 = -154.162164347490 +/- 1.701621940562371E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.187898785512402E-002 1.68381368228846 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.629783384366038E-004 1.531942686766296E-002 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.357553952033413E-003 0.200209318898604 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.554487253657 + Vee = 149.212618041438 + Vecp = 0.000000000000000E+000 + T = 153.879326465785 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.416753867396 + Vee = 149.187520683941 + Vecp = 0.000000000000000E+000 + T = 153.828569424876 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2131 -154.18955987 + -0.2705 -154.18736086 + -0.3368 -154.18838533 + -0.3881 -154.18530585 + -0.4338 -154.18446120 + -0.4603 -154.18259555 + -0.4761 -154.18170922 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2677 -154.18469420 0.00486567 0.13240176 + -0.3342 -154.18833042 -0.00096956 -0.02638297 + -0.3864 -154.18414463 0.00424070 0.11539543 + -0.4310 -154.18485037 0.00045548 0.01239424 + -0.4578 -154.18333115 0.00113006 0.03075046 + -0.4850 -154.18448000 -0.00188445 -0.05127861 + -0.5214 -154.18725452 -0.00554531 -0.15089557 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6380 +* Number of unique beta determinants 6380 + +.. >>>>> [ RES MEM : 3.781353 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.485463 s ] [ CPU TIME: 7952.679313 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 33651 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6360015645623207E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0127234536 0.000000 0.790E-03 -153.9508501226 0.000003 0.319E-01 + 2 -154.0459202875 0.000003 0.178E-02 -154.0141670876 0.000000 0.185E-03 + 3 -154.0482795159 0.000000 0.259E-03 -154.0143012909 0.000000 0.324E-04 + 4 -154.0485370016 0.000000 0.130E-04 -154.0143390233 0.000000 0.437E-05 + 5 -154.0485592049 0.000000 0.700E-06 -154.0143444031 0.000000 0.189E-06 + 6 -154.0485606858 0.000000 0.460E-07 -154.0143447749 0.000000 0.212E-07 + 7 -154.0485607864 0.000000 0.369E-08 -154.0143448111 0.000000 0.237E-08 + 8 -154.0485607943 0.000000 0.329E-09 -154.0143448158 0.000000 0.281E-09 + 9 -154.0485607951 0.000000 0.296E-10 -154.0143448164 0.000000 0.277E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.826843 GB ] [ VIRT MEM : 9.027161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.246599 s ] [ CPU TIME: 8007.308741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.811985 GB ] [ VIRT MEM : 9.004494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.248975 s ] [ CPU TIME: 8007.480038 s ] <<<<< .. + +* Energy of state 1 -154.0485607950588 +* S^2 of state 1 0.2401205212584690E-11 +* Energy of state 2 -154.0143448163990 +* S^2 of state 2 0.2847172259424468E-11 +* Saved determinants 33651 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2303055 3.375000 + # Total weight 0.2337307 3.375000 + +.. >>>>> [ RES MEM : 3.800068 GB ] [ VIRT MEM : 8.989353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.951890 s ] [ CPU TIME: 8039.648783 s ] <<<<< .. + +* Number of generators 33622 + +.. >>>>> [ RES MEM : 3.800068 GB ] [ VIRT MEM : 8.989353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.952256 s ] [ CPU TIME: 8039.676508 s ] <<<<< .. + +* Number of selectors 33622 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0485607950588 +* PT2 Energy denominator -154.0143448163990 + +.. >>>>> [ RES MEM : 3.808041 GB ] [ VIRT MEM : 8.998466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.975624 s ] [ CPU TIME: 8041.353753 s ] <<<<< .. + +* Number of generators 33578 + +.. >>>>> [ RES MEM : 3.808041 GB ] [ VIRT MEM : 8.998466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.976001 s ] [ CPU TIME: 8041.381133 s ] <<<<< .. + +* Number of selectors 33578 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 37580 +* Number of fragmented tasks 3340 +* Number of threads for PT2 72 +* Memory (Gb) 0.3875220569223166 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1778296832 0.481E-03 0.5654299170 0.0314335951 12.3921 + 6 -154.1769647898 0.482E-03 0.5634328926 0.0311379040 14.5928 + 8 -154.1766158413 0.487E-03 0.5615296237 0.0310692063 17.8828 + 9 -154.1767879700 0.463E-03 0.5619393058 0.0311228654 19.2099 + 12 -154.1769539256 0.351E-03 0.5623510920 0.0311776004 21.1518 + 14 -154.1768732749 0.309E-03 0.5618332212 0.0311669916 22.2778 + 19 -154.1767303765 0.235E-03 0.5610584210 0.0311429286 25.5498 + 22 -154.1765737723 0.223E-03 0.5602767887 0.0311133409 27.0764 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.214458 GB ] [ VIRT MEM : 9.312119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.124164 s ] [ CPU TIME: 10259.253166 s ] <<<<< .. + +* Number of generators 33487 + +.. >>>>> [ RES MEM : 4.214458 GB ] [ VIRT MEM : 9.312119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.124518 s ] [ CPU TIME: 10259.278844 s ] <<<<< .. + +* Number of selectors 33487 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 36565 +* Number of fragmented tasks 2444 +* Number of threads for PT2 72 +* Memory (Gb) 0.3875175583735108 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1757047086 0.101E-02 0.6689925849 0.0413999032 12.1352 + 5 -154.1758623203 0.731E-03 0.6691311013 0.0414649294 13.9926 + 9 -154.1752705591 0.372E-03 0.6656513120 0.0413677626 15.1799 + 12 -154.1750057637 0.271E-03 0.6641335437 0.0413221453 17.5883 + 15 -154.1749871696 0.227E-03 0.6637476269 0.0413303993 19.1155 +========== ================= =========== =============== =============== ================= + n_d = 47589 + Using pt2-matching weight in selection + # PT2 weight 0.2303055 3.375000 + # Total weight 0.2337307 3.375000 + +.. >>>>> [ RES MEM : 4.346161 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.050973 s ] [ CPU TIME: 12102.126505 s ] <<<<< .. + +* Number of generators 33622 + +.. >>>>> [ RES MEM : 4.346161 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.051410 s ] [ CPU TIME: 12102.158420 s ] <<<<< .. + +* Number of selectors 33622 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.2276193 3.375000 + # Total weight 0.2310046 3.375000 +* Correlation ratio 0.7816529828716271 + +Summary at N_det = 33651 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.04856080 -154.01434482 +# Excit. (au) 0.00000000 0.03421598 +# Excit. (eV) 0.00000000 0.93106457 +# PT2 -0.12796168 0.00019694 -0.16060359 0.00018587 +# rPT2 -0.12410186 0.00019100 -0.15423022 0.00017850 +# +# E+PT2 -154.17652247 0.00019694 -154.17494841 0.00018587 +# E+rPT2 -154.17266265 0.00019100 -154.16857503 0.00017850 +# Excit. (au) 0.00000000 0.00027851 0.00157406 0.00027080 +# Excit. (eV) 0.00000000 0.00757864 0.04283244 0.00736884 +# ============ ============================= ============================= + + N_det = 33651 + N_states = 2 + N_sop = 6920 + + * State 1 + < S^2 > = 2.401205212584690E-012 + E = -154.048560795059 + Variance = 0.560065478554650 + PT norm = 0.176357618800442 + PT2 = -0.127961675787068 + rPT2 = -0.124101858576715 + E+PT2 = -154.176522470846 +/- 1.969362611303235E-004 + E+rPT2 = -154.172662653635 +/- 1.909959046495415E-004 + + * State 2 + < S^2 > = 2.847172259424468E-012 + E = -154.014344816399 + Variance = 0.663551158024683 + PT norm = 0.203282487481637 + PT2 = -0.160603591989836 + rPT2 = -0.154230217978723 + E+PT2 = -154.174948408389 +/- 1.858726350396868E-004 + E+rPT2 = -154.168575034378 +/- 1.784964873031285E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.421597865980175E-002 0.931064566782395 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.574062457033981E-003 4.283243785654349E-002 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.087619257802544E-003 0.111229828942714 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.411936627075 + Vee = 149.042719822063 + Vecp = 0.000000000000000E+000 + T = 153.870836402908 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.560403078740 + Vee = 149.211754754321 + Vecp = 0.000000000000000E+000 + T = 153.884483900975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1568 -154.18458345 + -0.2131 -154.18750271 + -0.2705 -154.18685975 + -0.3368 -154.18767937 + -0.3881 -154.18569479 + -0.4338 -154.18504727 + -0.4603 -154.18365854 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2113 -154.18589369 -0.00131024 -0.03565340 + -0.2677 -154.18540630 0.00209641 0.05704623 + -0.3342 -154.18705503 -0.00019528 -0.00531386 + -0.3864 -154.18493511 0.00274426 0.07467522 + -0.4310 -154.18523326 0.00046154 0.01255914 + -0.4578 -154.18423163 0.00081564 0.02219472 + -0.4850 -154.18489136 -0.00123283 -0.03354692 + =========== =================== =================== =================== + +* Number of unique alpha determinants 14557 +* Number of unique beta determinants 14557 + +.. >>>>> [ RES MEM : 4.354313 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.448180 s ] [ CPU TIME: 12130.555868 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 81225 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1508490815758705 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0485582344 0.000001 0.130E-02 -154.0142118631 0.000032 0.190E-01 + 2 -154.0768123507 0.000003 0.852E-03 -154.0502495435 0.000000 0.232E-03 + 3 -154.0786773414 0.000000 0.836E-04 -154.0504767146 0.000000 0.540E-04 + 4 -154.0788207147 0.000000 0.125E-04 -154.0505435414 0.000000 0.103E-04 + 5 -154.0788368013 0.000000 0.908E-06 -154.0505579195 0.000000 0.600E-06 + 6 -154.0788384894 0.000000 0.702E-07 -154.0505590608 0.000000 0.638E-07 + 7 -154.0788386461 0.000000 0.678E-08 -154.0505591803 0.000000 0.718E-08 + 8 -154.0788386612 0.000000 0.723E-09 -154.0505591956 0.000000 0.114E-08 + 9 -154.0788386627 0.000000 0.657E-10 -154.0505591977 0.000000 0.160E-09 + 10 -154.0788386629 0.000000 0.594E-11 -154.0505591981 0.000000 0.288E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.460255 GB ] [ VIRT MEM : 9.571892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.552752 s ] [ CPU TIME: 12353.512427 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.420521 GB ] [ VIRT MEM : 9.516708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.557998 s ] [ CPU TIME: 12353.889820 s ] <<<<< .. + +* Energy of state 1 -154.0788386628766 +* S^2 of state 1 0.2860625961450574E-13 +* Energy of state 2 -154.0505591980979 +* S^2 of state 2 0.1286157237715415E-11 +* Saved determinants 81225 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2276193 3.375000 + # Total weight 0.2281712 3.375000 + +.. >>>>> [ RES MEM : 4.388336 GB ] [ VIRT MEM : 9.477654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.988450 s ] [ CPU TIME: 12405.416778 s ] <<<<< .. + +* Number of generators 81099 + +.. >>>>> [ RES MEM : 4.388336 GB ] [ VIRT MEM : 9.477654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.988945 s ] [ CPU TIME: 12405.452430 s ] <<<<< .. + +* Number of selectors 81099 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0788386628766 +* PT2 Energy denominator -154.0505591980979 + +.. >>>>> [ RES MEM : 4.407055 GB ] [ VIRT MEM : 9.495228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.041870 s ] [ CPU TIME: 12409.198881 s ] <<<<< .. + +* Number of generators 81020 + +.. >>>>> [ RES MEM : 4.407055 GB ] [ VIRT MEM : 9.495228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.042338 s ] [ CPU TIME: 12409.233834 s ] <<<<< .. + +* Number of selectors 81020 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 92292 +* Number of fragmented tasks 4511 +* Number of threads for PT2 72 +* Memory (Gb) 0.9104985199868679 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1782932799 0.174E-02 0.4633952913 0.0226438322 18.1191 + 4 -154.1794535386 0.173E-02 0.4681211643 0.0229256641 21.9866 + 5 -154.1792281952 0.128E-02 0.4669374166 0.0228775500 23.9682 + 7 -154.1798500318 0.926E-03 0.4695548655 0.0230214503 27.9051 + 9 -154.1794597011 0.712E-03 0.4674823052 0.0229468381 29.7081 + 11 -154.1797562549 0.777E-03 0.4684944488 0.0230284039 33.1652 + 12 -154.1800374931 0.764E-03 0.4695808889 0.0230983325 36.0039 + 14 -154.1801805877 0.657E-03 0.4703986580 0.0231254973 38.6372 + 20 -154.1800503020 0.498E-03 0.4706732017 0.0230575567 42.1117 + 24 -154.1800478103 0.430E-03 0.4705831673 0.0230607488 44.3191 + 25 -154.1801127333 0.417E-03 0.4710291859 0.0230688232 45.3491 + 27 -154.1800660181 0.418E-03 0.4709126056 0.0230557445 49.4281 + 29 -154.1803050239 0.422E-03 0.4722926860 0.0230971728 53.5051 + 34 -154.1800403105 0.393E-03 0.4711842761 0.0230309233 56.8237 + 36 -154.1800503421 0.373E-03 0.4711637743 0.0230356311 59.5382 + 43 -154.1800486751 0.320E-03 0.4713974310 0.0230243214 64.0047 + 47 -154.1799583243 0.300E-03 0.4708797943 0.0230075557 65.4128 + 48 -154.1799431507 0.294E-03 0.4707443545 0.0230070427 68.3301 + 55 -154.1798029003 0.255E-03 0.4701458873 0.0229721147 71.6993 + 58 -154.1799062198 0.256E-03 0.4703844480 0.0230052702 74.2172 + 68 -154.1799590318 0.237E-03 0.4706320625 0.0230166939 76.3483 + 71 -154.1799151443 0.232E-03 0.4703282417 0.0230111336 80.7113 + 81 -154.1799254280 0.208E-03 0.4702600624 0.0230174029 82.1561 + 82 -154.1799027903 0.207E-03 0.4701707279 0.0230120372 83.1901 + 84 -154.1799008857 0.198E-03 0.4701062128 0.0230138836 87.3731 + 93 -154.1799055019 0.178E-03 0.4701098125 0.0230155169 89.6100 + 96 -154.1799177922 0.169E-03 0.4701536110 0.0230189639 92.1701 + 97 -154.1799068198 0.168E-03 0.4700757840 0.0230174736 93.1881 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.539398 GB ] [ VIRT MEM : 10.376915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.357758 s ] [ CPU TIME: 19136.316095 s ] <<<<< .. + +* Number of generators 80632 + +.. >>>>> [ RES MEM : 5.539398 GB ] [ VIRT MEM : 10.376915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.358260 s ] [ CPU TIME: 19136.352156 s ] <<<<< .. + +* Number of selectors 80632 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 90080 +* Number of fragmented tasks 3695 +* Number of threads for PT2 72 +* Memory (Gb) 0.9104793393611907 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1752351543 0.577E-03 0.5523198396 0.0298228683 14.8080 + 4 -154.1751399915 0.517E-03 0.5524348069 0.0297849068 23.0917 + 9 -154.1750462255 0.499E-03 0.5536598783 0.0296889755 24.3442 + 10 -154.1748315917 0.500E-03 0.5524294267 0.0296513158 26.3201 + 12 -154.1748522938 0.428E-03 0.5525733143 0.0296556555 27.4628 + 14 -154.1748577476 0.343E-03 0.5523776537 0.0296638380 29.0683 + 15 -154.1747109548 0.352E-03 0.5514794738 0.0296405177 32.4530 + 19 -154.1745152019 0.386E-03 0.5506302539 0.0295903224 33.5441 + 20 -154.1746140953 0.379E-03 0.5510835345 0.0296116697 34.6765 + 25 -154.1742732429 0.357E-03 0.5495148807 0.0295333268 36.0776 + 26 -154.1744349721 0.357E-03 0.5502923402 0.0295677004 37.8764 + 27 -154.1744369286 0.343E-03 0.5501217390 0.0295760264 50.5968 + 39 -154.1744650413 0.241E-03 0.5501869658 0.0295845117 51.7662 + 40 -154.1745443777 0.248E-03 0.5505368888 0.0296030349 54.5236 + 44 -154.1745220581 0.235E-03 0.5505879495 0.0295917130 55.7645 + 52 -154.1744015512 0.218E-03 0.5499496997 0.0295684868 57.1722 + 62 -154.1745011060 0.185E-03 0.5502570032 0.0295958154 59.1727 +========== ================= =========== =============== =============== ================= + n_d = 114869 + Using pt2-matching weight in selection + # PT2 weight 0.2276193 3.375000 + # Total weight 0.2281712 3.375000 + +.. >>>>> [ RES MEM : 5.990517 GB ] [ VIRT MEM : 10.818218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.885040 s ] [ CPU TIME: 23380.511847 s ] <<<<< .. + +* Number of generators 81099 + +.. >>>>> [ RES MEM : 5.990517 GB ] [ VIRT MEM : 10.818218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.885517 s ] [ CPU TIME: 23380.546743 s ] <<<<< .. + +* Number of selectors 81099 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 0.2416167 3.339816 + # Total weight 0.2422026 3.339816 +* Correlation ratio 0.8277622291965724 + +Summary at N_det = 81225 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07883866 -154.05055920 +# Excit. (au) 0.00000000 0.02827946 +# Excit. (eV) 0.00000000 0.76952373 +# PT2 -0.10101344 0.00015999 -0.12394191 0.00018455 +# rPT2 -0.09874178 0.00015639 -0.12037919 0.00017924 +# +# E+PT2 -154.17985210 0.00015999 -154.17450111 0.00018455 +# E+rPT2 -154.17758045 0.00015639 -154.17093839 0.00017924 +# Excit. (au) 0.00000000 0.00022626 0.00535099 0.00024424 +# Excit. (eV) 0.00000000 0.00615692 0.14560798 0.00664622 +# ============ ============================= ============================= + + N_det = 81225 + N_states = 2 + N_sop = 14890 + + * State 1 + < S^2 > = 2.860625961450574E-014 + E = -154.078838662877 + Variance = 0.469822910081549 + PT norm = 0.151677249317341 + PT2 = -0.101013435669866 + rPT2 = -9.874178338999982E-002 + E+PT2 = -154.179852098546 +/- 1.599917355343718E-004 + E+rPT2 = -154.177580446267 +/- 1.563937429665888E-004 + + * State 2 + < S^2 > = 1.286157237715415E-012 + E = -154.050559198098 + Variance = 0.550257003220524 + PT norm = 0.172034343551231 + PT2 = -0.123941907861887 + rPT2 = -0.120379187650853 + E+PT2 = -154.174501105960 +/- 1.845473789158456E-004 + E+rPT2 = -154.170938385749 +/- 1.792425495155306E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.827946477867727E-002 0.769523732896486 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.350992586655820E-003 0.145607981700190 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.642060517833670E-003 0.180739743266344 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.519387858130 + Vee = 149.075221487611 + Vecp = 0.000000000000000E+000 + T = 153.915508100598 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.383921717572 + Vee = 149.021579055592 + Vecp = 0.000000000000000E+000 + T = 153.861963856838 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1241 -154.19672832 + -0.1568 -154.19056499 + -0.2131 -154.18959443 + -0.2705 -154.18849258 + -0.3368 -154.18869123 + -0.3881 -154.18704870 + -0.4338 -154.18639598 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1542 -154.17934281 0.01738552 0.47308419 + -0.2113 -154.18312155 0.00744344 0.20254634 + -0.2677 -154.18377342 0.00582100 0.15839760 + -0.3342 -154.18530665 0.00318593 0.08669371 + -0.3864 -154.18418978 0.00450144 0.12249057 + -0.4310 -154.18449979 0.00254891 0.06935932 + -0.4578 -154.18385583 0.00254015 0.06912100 + =========== =================== =================== =================== + +* Number of unique beta determinants 32143 +* Number of unique alpha determinants 32143 + +.. >>>>> [ RES MEM : 5.834461 GB ] [ VIRT MEM : 10.657215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 339.182038 s ] [ CPU TIME: 23473.286717 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 196103 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3551524430513382 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0788386901 0.000000 0.122E-02 -154.0505581758 0.000001 0.957E-02 + 2 -154.0888544688 0.000001 0.672E-03 -154.0766447436 0.000001 0.267E-03 + 3 -154.0897584019 0.000000 0.135E-03 -154.0770921637 0.000000 0.542E-04 + 4 -154.0899383232 0.000000 0.208E-04 -154.0771591463 0.000000 0.990E-05 + 5 -154.0899727443 0.000000 0.164E-05 -154.0771731910 0.000000 0.833E-06 + 6 -154.0899764822 0.000000 0.209E-06 -154.0771749481 0.000000 0.964E-07 + 7 -154.0899769642 0.000000 0.337E-07 -154.0771751786 0.000000 0.128E-07 + 8 -154.0899770377 0.000000 0.474E-08 -154.0771752097 0.000000 0.194E-08 + 9 -154.0899770492 0.000000 0.794E-09 -154.0771752141 0.000000 0.288E-09 + 10 -154.0899770510 0.000000 0.110E-09 -154.0771752148 0.000000 0.482E-10 + 11 -154.0899770513 0.000000 0.156E-10 -154.0771752149 0.000000 0.776E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.068340 GB ] [ VIRT MEM : 10.921867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.307783 s ] [ CPU TIME: 24327.609612 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.963303 GB ] [ VIRT MEM : 10.790024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.337947 s ] [ CPU TIME: 24329.746231 s ] <<<<< .. + +* Energy of state 1 -154.0899770512677 +* S^2 of state 1 0.4378884489706926E-12 +* Energy of state 2 -154.0771752149476 +* S^2 of state 2 0.2048943831915836E-12 +* Saved determinants 196103 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2416167 3.339816 + # Total weight 0.2515610 3.339816 + +.. >>>>> [ RES MEM : 5.850811 GB ] [ VIRT MEM : 10.672852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.414650 s ] [ CPU TIME: 24399.838975 s ] <<<<< .. + +* Number of generators 195278 + +.. >>>>> [ RES MEM : 5.850811 GB ] [ VIRT MEM : 10.672852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.415404 s ] [ CPU TIME: 24399.892232 s ] <<<<< .. + +* Number of selectors 195278 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* PT2 Energy denominator -154.0899770512677 +* PT2 Energy denominator -154.0771752149476 + +.. >>>>> [ RES MEM : 5.900276 GB ] [ VIRT MEM : 10.724113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.546699 s ] [ CPU TIME: 24409.242548 s ] <<<<< .. + +* Number of generators 194943 + +.. >>>>> [ RES MEM : 5.900276 GB ] [ VIRT MEM : 10.724113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 354.547443 s ] [ CPU TIME: 24409.296558 s ] <<<<< .. + +* Number of selectors 194943 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 222698 +* Number of fragmented tasks 7209 +* Number of threads for PT2 72 +* Memory (Gb) 2.173268696703017 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1832029787 0.843E-03 0.4466533691 0.0205891904 29.3915 + 4 -154.1835801302 0.693E-03 0.4476336868 0.0207096550 37.4418 + 5 -154.1841542670 0.767E-03 0.4490431911 0.0208834848 43.0036 + 8 -154.1836017808 0.514E-03 0.4472331304 0.0207101259 49.3825 + 9 -154.1836047449 0.450E-03 0.4468825648 0.0207280465 52.8615 + 11 -154.1839028024 0.422E-03 0.4483218829 0.0207935852 55.9715 + 13 -154.1839171398 0.365E-03 0.4487379306 0.0207860285 57.0611 + 14 -154.1837226107 0.391E-03 0.4476285407 0.0207518491 59.2830 + 15 -154.1835797620 0.392E-03 0.4469926400 0.0207204532 63.7815 + 18 -154.1836901096 0.358E-03 0.4473995779 0.0207438073 67.8249 + 19 -154.1835763070 0.373E-03 0.4468962561 0.0207145863 72.2947 + 22 -154.1837090242 0.369E-03 0.4476844108 0.0207340337 74.7535 + 25 -154.1838351983 0.354E-03 0.4487334100 0.0207435366 77.0703 + 27 -154.1837558996 0.348E-03 0.4483788338 0.0207268995 80.9383 + 28 -154.1838480311 0.348E-03 0.4488165844 0.0207464383 82.5565 + 29 -154.1839700891 0.358E-03 0.4493570406 0.0207760587 85.5765 + 30 -154.1839899640 0.346E-03 0.4492971679 0.0207860013 87.0778 + 32 -154.1840143774 0.322E-03 0.4492519344 0.0207964680 92.0234 + 33 -154.1841016396 0.323E-03 0.4494890949 0.0208234508 95.3568 + 38 -154.1838572592 0.303E-03 0.4477863957 0.0207943447 97.7065 + 40 -154.1840236500 0.271E-03 0.4484568077 0.0208348922 99.0887 + 43 -154.1840766084 0.269E-03 0.4488521261 0.0208408341 101.4297 + 44 -154.1841031463 0.264E-03 0.4489017280 0.0208491574 104.0375 + 45 -154.1841627851 0.265E-03 0.4492731627 0.0208591110 108.8093 + 47 -154.1840606569 0.273E-03 0.4487093487 0.0208400268 113.3206 + 51 -154.1841090090 0.260E-03 0.4488076689 0.0208568155 118.0173 + 58 -154.1840699001 0.231E-03 0.4488785577 0.0208374099 120.7856 + 63 -154.1841960535 0.219E-03 0.4494354641 0.0208666983 122.2135 + 67 -154.1841770364 0.207E-03 0.4493178728 0.0208637570 126.1429 + 69 -154.1842251543 0.206E-03 0.4494787577 0.0208762758 130.1174 + 74 -154.1841944019 0.195E-03 0.4494150573 0.0208670642 131.8009 + 75 -154.1841971243 0.192E-03 0.4494911473 0.0208650104 132.9242 + 78 -154.1841993812 0.186E-03 0.4494830263 0.0208653955 134.6305 + 80 -154.1841632365 0.184E-03 0.4493214659 0.0208572908 136.1867 + 83 -154.1841440134 0.174E-03 0.4492626760 0.0208511412 137.8881 + 85 -154.1841292567 0.171E-03 0.4492211491 0.0208468525 144.3955 + 93 -154.1841115323 0.160E-03 0.4492001117 0.0208397445 150.1485 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.805298 GB ] [ VIRT MEM : 11.243309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.530768 s ] [ CPU TIME: 35685.947779 s ] <<<<< .. + +* Number of generators 194721 + +.. >>>>> [ RES MEM : 6.805298 GB ] [ VIRT MEM : 11.243309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.531581 s ] [ CPU TIME: 35686.005798 s ] <<<<< .. + +* Number of selectors 194721 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 219664 +* Number of fragmented tasks 6277 +* Number of threads for PT2 72 +* Memory (Gb) 2.173257722221315 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1703762963 0.849E-03 0.4380399467 0.0209443138 32.8796 + 5 -154.1709582987 0.792E-03 0.4421181036 0.0210052807 35.6420 + 6 -154.1716658217 0.103E-02 0.4452692685 0.0211594169 42.5841 + 8 -154.1718701968 0.757E-03 0.4476648272 0.0211398913 54.3821 + 12 -154.1719557090 0.514E-03 0.4481644885 0.0211606075 56.3478 + 14 -154.1718915859 0.436E-03 0.4475896701 0.0211628749 61.1165 + 19 -154.1716856261 0.434E-03 0.4465473038 0.0211240928 62.6521 + 20 -154.1715720244 0.427E-03 0.4461978032 0.0210942891 67.8229 + 22 -154.1714284069 0.376E-03 0.4458494292 0.0210507501 69.5620 + 23 -154.1714472008 0.360E-03 0.4458257398 0.0210602554 71.8075 + 25 -154.1714634227 0.333E-03 0.4458812090 0.0210612224 74.7921 + 28 -154.1718304722 0.331E-03 0.4475294151 0.0211441826 89.9993 + 35 -154.1721184878 0.292E-03 0.4484733326 0.0212248917 97.9037 + 47 -154.1722006894 0.220E-03 0.4491143824 0.0212318323 102.0201 + 50 -154.1722330120 0.221E-03 0.4494248642 0.0212315679 109.5380 + 58 -154.1721843844 0.201E-03 0.4493702444 0.0212139702 110.9616 + 62 -154.1722372805 0.190E-03 0.4496442064 0.0212248900 112.5951 + 63 -154.1722811944 0.192E-03 0.4498771063 0.0212336172 115.1230 + 67 -154.1722656004 0.178E-03 0.4497375363 0.0212330744 116.1836 + 69 -154.1722875771 0.174E-03 0.4498812632 0.0212363283 117.2612 + 70 -154.1723001651 0.172E-03 0.4499127151 0.0212400426 120.4280 + 74 -154.1723527482 0.163E-03 0.4501891766 0.0212496308 123.3829 + 76 -154.1723742259 0.162E-03 0.4503593110 0.0212514731 128.5719 + 82 -154.1722484860 0.144E-03 0.4497189634 0.0212267904 129.5948 + 84 -154.1722355998 0.143E-03 0.4495939398 0.0212264125 131.1367 +========== ================= =========== =============== =============== ================= + n_d = 277331 + Using pt2-matching weight in selection + # PT2 weight 0.2416167 3.339816 + # Total weight 0.2515610 3.339816 + +.. >>>>> [ RES MEM : 6.409134 GB ] [ VIRT MEM : 10.818024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.460929 s ] [ CPU TIME: 45099.496774 s ] <<<<< .. + +* Number of generators 195278 + +.. >>>>> [ RES MEM : 6.409134 GB ] [ VIRT MEM : 10.818024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.461659 s ] [ CPU TIME: 45099.549489 s ] <<<<< .. + +* Number of selectors 195278 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 + Using pt2-matching weight in selection + # PT2 weight 0.4294791 2.265200 + # Total weight 0.4471553 2.265200 +* Correlation ratio 0.8403261620165883 + +Summary at N_det = 196103 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08997705 -154.07717521 +# Excit. (au) 0.00000000 0.01280184 +# Excit. (eV) 0.00000000 0.34835585 +# PT2 -0.09421184 0.00014990 -0.09506038 0.00014315 +# rPT2 -0.09228686 0.00014684 -0.09308453 0.00014018 +# +# E+PT2 -154.18418889 0.00014990 -154.17223560 0.00014315 +# E+rPT2 -154.18226391 0.00014684 -154.17025975 0.00014018 +# Excit. (au) 0.00000000 0.00021199 0.01195329 0.00020728 +# Excit. (eV) 0.00000000 0.00576865 0.32526571 0.00564027 +# ============ ============================= ============================= + + N_det = 196103 + N_states = 2 + N_sop = 29404 + + * State 1 + < S^2 > = 4.378884489706926E-013 + E = -154.089977051268 + Variance = 0.449525688448801 + PT norm = 0.144425063209353 + PT2 = -9.421183818370354E-002 + rPT2 = -9.228686351546200E-002 + E+PT2 = -154.184188889451 +/- 1.499024373907159E-004 + E+rPT2 = -154.182263914783 +/- 1.468395697060611E-004 + + * State 2 + < S^2 > = 2.048943831915836E-013 + E = -154.077175214948 + Variance = 0.449593939792998 + PT norm = 0.145692870476967 + PT2 = -9.506038488086831E-002 + rPT2 = -9.308453416067571E-002 + E+PT2 = -154.172235599828 +/- 1.431522840514531E-004 + E+rPT2 = -154.170259749108 +/- 1.401768327749329E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.280183632013632E-002 0.348355845844332 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.195328962297156E-002 0.325265705099110 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.200416567490947E-002 0.326650113527936 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.474357353633 + Vee = 149.000039618756 + Vecp = 0.000000000000000E+000 + T = 153.934521076565 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.388553674427 + Vee = 148.989665763892 + Vecp = 0.000000000000000E+000 + T = 153.871893088542 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0987 -154.24922410 + -0.1241 -154.20600168 + -0.1568 -154.19673539 + -0.2131 -154.19334398 + -0.2705 -154.19141900 + -0.3368 -154.19096443 + -0.3881 -154.18929276 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1204 -154.16794536 0.08127874 2.21170811 + -0.1542 -154.17350556 0.03249612 0.88426474 + -0.2113 -154.17860914 0.01812624 0.49324042 + -0.2677 -154.18039970 0.01294428 0.35223192 + -0.3342 -154.18230067 0.00911832 0.24812233 + -0.3864 -154.18196600 0.00899843 0.24485978 + -0.4310 -154.18246084 0.00683192 0.18590601 + =========== =================== =================== =================== + +* Number of unique beta determinants 67370 +* Number of unique alpha determinants 67370 + +.. >>>>> [ RES MEM : 6.477718 GB ] [ VIRT MEM : 10.884838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 648.137449 s ] [ CPU TIME: 45362.497202 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 473215 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8267253302037716 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0899657050 0.000003 0.248E-02 -154.0771544092 0.000014 0.364E-02 + 2 -154.0999190308 0.000001 0.294E-03 -154.0884905184 0.000001 0.282E-03 + 3 -154.1002654989 0.000000 0.576E-04 -154.0888071718 0.000000 0.497E-04 + 4 -154.1003345854 0.000000 0.464E-05 -154.0888684534 0.000000 0.342E-05 + 5 -154.1003442781 0.000000 0.636E-06 -154.0888761421 0.000000 0.348E-06 + 6 -154.1003455918 0.000000 0.120E-06 -154.0888769681 0.000000 0.555E-07 + 7 -154.1003458355 0.000000 0.136E-07 -154.0888770904 0.000000 0.846E-08 + 8 -154.1003458708 0.000000 0.191E-08 -154.0888771097 0.000000 0.113E-08 + 9 -154.1003458756 0.000000 0.245E-09 -154.0888771127 0.000000 0.160E-09 + 10 -154.1003458762 0.000000 0.350E-10 -154.0888771131 0.000000 0.221E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.033127 GB ] [ VIRT MEM : 11.527218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 681.075125 s ] [ CPU TIME: 47632.985928 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.588966 GB ] [ VIRT MEM : 10.997421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 681.160525 s ] [ CPU TIME: 47639.120012 s ] <<<<< .. + +* Energy of state 1 -154.1003458761696 +* S^2 of state 1 0.8095093740628169E-12 +* Energy of state 2 -154.0888771130692 +* S^2 of state 2 0.1348596123515487E-11 +* Saved determinants 473215 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4294791 2.265200 + # Total weight 0.4383605 2.265200 + +.. >>>>> [ RES MEM : 6.516045 GB ] [ VIRT MEM : 10.921021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 688.432883 s ] [ CPU TIME: 47763.713217 s ] <<<<< .. + +* Number of generators 470291 + +.. >>>>> [ RES MEM : 6.516045 GB ] [ VIRT MEM : 10.921021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 688.434264 s ] [ CPU TIME: 47763.813677 s ] <<<<< .. + +* Number of selectors 470291 +* Number of comb teeth 100 +* pt2_n_tasks_max 48 +* PT2 Energy denominator -154.1003458761696 +* PT2 Energy denominator -154.0888771130692 + +.. >>>>> [ RES MEM : 6.683620 GB ] [ VIRT MEM : 11.092686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 688.784251 s ] [ CPU TIME: 47788.949299 s ] <<<<< .. + +* Number of generators 468556 + +.. >>>>> [ RES MEM : 6.683620 GB ] [ VIRT MEM : 11.092686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 688.785733 s ] [ CPU TIME: 47789.056488 s ] <<<<< .. + +* Number of selectors 468556 +* Number of comb teeth 100 +* pt2_n_tasks_max 47 +* Number of tasks 525289 +* Number of fragmented tasks 7878 +* Number of threads for PT2 72 +* Memory (Gb) 5.219317928403616 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1861981127 0.729E-03 0.4211896412 0.0184536846 59.3941 + 4 -154.1857130102 0.674E-03 0.4192409193 0.0183313607 71.4581 + 6 -154.1847516774 0.672E-03 0.4145954455 0.0181211399 74.6022 + 7 -154.1844623605 0.617E-03 0.4129242958 0.0180645450 82.1589 + 8 -154.1846034711 0.495E-03 0.4139929738 0.0180788059 85.0173 + 9 -154.1847189306 0.410E-03 0.4140115138 0.0181235328 91.0521 + 11 -154.1845280530 0.377E-03 0.4121845433 0.0181163965 95.3910 + 12 -154.1847451693 0.401E-03 0.4132757277 0.0181601789 97.3810 + 14 -154.1848315511 0.371E-03 0.4138326905 0.0181757137 105.3357 + 17 -154.1850521981 0.336E-03 0.4148008290 0.0182249855 109.6579 + 18 -154.1851076770 0.321E-03 0.4151095949 0.0182346223 111.4310 + 19 -154.1851827308 0.327E-03 0.4155892499 0.0182455331 116.6349 + 20 -154.1851210874 0.316E-03 0.4152635217 0.0182331803 125.8900 + 25 -154.1849447871 0.290E-03 0.4143253280 0.0181958039 129.7559 + 27 -154.1848672986 0.305E-03 0.4139973838 0.0181765205 134.9340 + 28 -154.1849279710 0.293E-03 0.4141910047 0.0181924106 147.2311 + 30 -154.1851952226 0.326E-03 0.4153629920 0.0182538028 149.0235 + 31 -154.1851167059 0.325E-03 0.4150515130 0.0182345786 151.2030 + 32 -154.1850926978 0.315E-03 0.4150667963 0.0182252140 152.6619 + 33 -154.1849986053 0.322E-03 0.4143973115 0.0182150154 157.5328 + 37 -154.1850384420 0.310E-03 0.4145466104 0.0182261543 161.6711 + 40 -154.1851992050 0.301E-03 0.4154763066 0.0182551428 171.5459 + 41 -154.1852207042 0.294E-03 0.4156573296 0.0182567329 183.7314 + 47 -154.1850467831 0.286E-03 0.4149155670 0.0182156051 186.9479 + 51 -154.1849947320 0.260E-03 0.4145635186 0.0182082780 187.9829 + 53 -154.1850556752 0.256E-03 0.4149284939 0.0182186441 194.7270 + 56 -154.1849692380 0.248E-03 0.4145721093 0.0181979259 196.3800 + 58 -154.1850648641 0.253E-03 0.4150559811 0.0182165886 201.0459 + 61 -154.1851419270 0.254E-03 0.4154611192 0.0182315563 208.4909 + 62 -154.1851687221 0.248E-03 0.4155168259 0.0182406243 210.0112 + 63 -154.1852449459 0.256E-03 0.4159091292 0.0182554442 215.9869 + 67 -154.1852106344 0.245E-03 0.4157476125 0.0182471941 218.0969 + 69 -154.1852285135 0.236E-03 0.4158423088 0.0182507312 220.9279 + 73 -154.1852970409 0.234E-03 0.4162450107 0.0182631062 222.4250 + 74 -154.1853127767 0.231E-03 0.4162979438 0.0182667027 227.8799 + 76 -154.1852618646 0.233E-03 0.4159646374 0.0182592047 230.8521 + 78 -154.1852634339 0.229E-03 0.4159847893 0.0182593058 232.2662 + 80 -154.1852589383 0.227E-03 0.4158619888 0.0182622228 234.1439 + 85 -154.1853552747 0.221E-03 0.4163170877 0.0182840443 239.6639 + 87 -154.1854110613 0.220E-03 0.4166082978 0.0182947198 245.0839 + 90 -154.1854022713 0.216E-03 0.4165002831 0.0182953409 249.8249 + 100 -154.1853361392 0.195E-03 0.4163239661 0.0182765369 263.3009 + 101 -154.1853431386 0.193E-03 0.4163763067 0.0182774411 264.9649 + 109 -154.1853587138 0.181E-03 0.4163752546 0.0182831553 271.5350 + 114 -154.1853827185 0.174E-03 0.4164711786 0.0182892597 272.8341 + 120 -154.1854221571 0.172E-03 0.4167899654 0.0182923153 284.6390 + 126 -154.1854496158 0.166E-03 0.4168714948 0.0182997695 289.3960 + 127 -154.1854685028 0.166E-03 0.4169823511 0.0183031533 291.0160 + 137 -154.1854013558 0.157E-03 0.4165922070 0.0182909239 304.1281 + 143 -154.1853385948 0.152E-03 0.4163278716 0.0182754480 306.7088 + 154 -154.1853798218 0.139E-03 0.4166453412 0.0182787908 311.8213 + 158 -154.1853827525 0.135E-03 0.4166225787 0.0182808003 320.2002 + 162 -154.1853784970 0.133E-03 0.4166111393 0.0182795701 322.7320 + 167 -154.1854449338 0.134E-03 0.4169835125 0.0182920160 334.9451 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.873089 GB ] [ VIRT MEM : 11.684849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1025.751040 s ] [ CPU TIME: 71831.929981 s ] <<<<< .. + +* Number of generators 468443 + +.. >>>>> [ RES MEM : 7.873089 GB ] [ VIRT MEM : 11.684849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1025.752408 s ] [ CPU TIME: 71832.027477 s ] <<<<< .. + +* Number of selectors 468443 +* Number of comb teeth 100 +* pt2_n_tasks_max 47 +* Number of tasks 518271 +* Number of fragmented tasks 6948 +* Number of threads for PT2 72 +* Memory (Gb) 5.219312342293560 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1715784055 0.681E-03 0.4062078550 0.0177403910 62.2257 + 4 -154.1711217806 0.790E-03 0.4043855259 0.0176229569 67.3583 + 6 -154.1715014076 0.683E-03 0.4061420248 0.0176975159 71.3178 + 7 -154.1714644164 0.560E-03 0.4066376300 0.0176569994 79.9407 + 8 -154.1715818131 0.490E-03 0.4070603248 0.0176867503 83.4688 + 9 -154.1718141328 0.508E-03 0.4080393460 0.0177391340 91.3518 + 11 -154.1717037251 0.493E-03 0.4075397374 0.0177114624 93.2721 + 12 -154.1718743205 0.460E-03 0.4082420658 0.0177504191 101.0809 + 15 -154.1718830980 0.428E-03 0.4076785275 0.0177767187 109.2058 + 19 -154.1720225210 0.385E-03 0.4081505728 0.0178136789 114.6238 + 20 -154.1722028926 0.380E-03 0.4091312844 0.0178478696 120.5711 + 22 -154.1721826118 0.357E-03 0.4085547309 0.0178629485 122.1720 + 24 -154.1720232718 0.335E-03 0.4080107964 0.0178211234 130.5668 + 27 -154.1722002569 0.290E-03 0.4088146454 0.0178618778 131.7411 + 28 -154.1723094898 0.301E-03 0.4093943074 0.0178832906 140.1417 + 29 -154.1724301359 0.313E-03 0.4099807622 0.0179076692 142.6848 + 32 -154.1723927585 0.288E-03 0.4095942437 0.0179083774 150.7198 + 34 -154.1724772794 0.280E-03 0.4102230413 0.0179177380 154.9956 + 37 -154.1724227971 0.250E-03 0.4101375440 0.0178993878 157.5359 + 38 -154.1725026374 0.256E-03 0.4105781714 0.0179135296 159.0318 + 39 -154.1725847734 0.255E-03 0.4108262032 0.0179365352 161.8317 + 42 -154.1724392782 0.234E-03 0.4100324357 0.0179088554 166.4985 + 43 -154.1723654075 0.241E-03 0.4096135898 0.0178952575 172.1138 + 47 -154.1722643976 0.226E-03 0.4091467055 0.0178731654 179.0929 + 48 -154.1722949967 0.223E-03 0.4092386188 0.0178823368 181.6198 + 50 -154.1724273614 0.236E-03 0.4098078812 0.0179132406 186.3400 + 53 -154.1724430159 0.217E-03 0.4098684830 0.0179172286 193.3180 + 55 -154.1724100756 0.211E-03 0.4096515337 0.0179125242 196.6198 + 60 -154.1724825518 0.197E-03 0.4101205077 0.0179233351 205.2728 + 68 -154.1724523801 0.183E-03 0.4100251344 0.0179162449 219.9382 + 69 -154.1724498891 0.180E-03 0.4099708223 0.0179167927 233.0689 + 92 -154.1727111286 0.171E-03 0.4111239034 0.0179755552 234.6740 + 93 -154.1727281557 0.170E-03 0.4112174703 0.0179785945 238.5298 + 95 -154.1727130001 0.165E-03 0.4111182424 0.0179764493 240.2238 + 96 -154.1727234781 0.163E-03 0.4111729937 0.0179787602 248.0525 + 104 -154.1726797826 0.154E-03 0.4110356388 0.0179675238 253.3843 + 105 -154.1726767143 0.153E-03 0.4110138733 0.0179671408 256.2105 + 115 -154.1726146767 0.141E-03 0.4107303395 0.0179530415 266.1410 + 118 -154.1726017726 0.140E-03 0.4106881268 0.0179494104 267.5665 + 123 -154.1726645202 0.139E-03 0.4109742283 0.0179625834 272.1388 + 126 -154.1726879156 0.137E-03 0.4111166056 0.0179667795 282.9257 +========== ================= =========== =============== =============== ================= + n_d = 669227 + Using pt2-matching weight in selection + # PT2 weight 0.4294791 2.265200 + # Total weight 0.4383605 2.265200 + +.. >>>>> [ RES MEM : 7.937984 GB ] [ VIRT MEM : 11.375526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.740271 s ] [ CPU TIME: 92237.412300 s ] <<<<< .. + +* Number of generators 470291 + +.. >>>>> [ RES MEM : 7.937984 GB ] [ VIRT MEM : 11.375526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.741565 s ] [ CPU TIME: 92237.504448 s ] <<<<< .. + +* Number of selectors 470291 +* Number of comb teeth 100 +* pt2_n_tasks_max 48 + Using pt2-matching weight in selection + # PT2 weight 0.6832924 1.463502 + # Total weight 0.6974226 1.463502 +* Correlation ratio 0.8557924284503914 + +Summary at N_det = 473215 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10034588 -154.08887711 +# Excit. (au) 0.00000000 0.01146876 +# Excit. (eV) 0.00000000 0.31208106 +# PT2 -0.08511802 0.00013270 -0.08376563 0.00013042 +# rPT2 -0.08358874 0.00013031 -0.08228803 0.00012812 +# +# E+PT2 -154.18546390 0.00013270 -154.17264275 0.00013042 +# E+rPT2 -154.18393461 0.00013031 -154.17116514 0.00012812 +# Excit. (au) 0.00000000 0.00018766 0.01282115 0.00018606 +# Excit. (eV) 0.00000000 0.00510655 0.34888148 0.00506300 +# ============ ============================= ============================= + + N_det = 473215 + N_states = 2 + N_sop = 52403 + + * State 1 + < S^2 > = 8.095093740628169E-013 + E = -154.100345876170 + Variance = 0.417090060972400 + PT norm = 0.135260379976139 + PT2 = -8.511802256484508E-002 + rPT2 = -8.358873568494932E-002 + E+PT2 = -154.185463898734 +/- 1.326972682737078E-004 + E+rPT2 = -154.183934611855 +/- 1.303131410906028E-004 + + * State 2 + < S^2 > = 1.348596123515487E-012 + E = -154.088877113069 + Variance = 0.410911784775134 + PT norm = 0.134001704653056 + PT2 = -8.376563272460771E-002 + rPT2 = -8.228803124233937E-002 + E+PT2 = -154.172642745794 +/- 1.304238086730904E-004 + E+rPT2 = -154.171165144312 +/- 1.281231704906986E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.146876310033917E-002 0.312081061708527 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.282115294057654E-002 0.348881478064900 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.276946754293817E-002 0.347475046209199 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.492141518886 + Vee = 148.993145388029 + Vecp = 0.000000000000000E+000 + T = 153.948830647643 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.309356596675 + Vee = 148.899091871425 + Vecp = 0.000000000000000E+000 + T = 153.871568005136 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0923 -154.19998996 + -0.0987 -154.21847504 + -0.1241 -154.20723108 + -0.1568 -154.19912722 + -0.2131 -154.19529958 + -0.2705 -154.19314774 + -0.3368 -154.19241736 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0931 -154.17806582 0.02192414 0.59658636 + -0.1204 -154.17078305 0.04769199 1.29776576 + -0.1542 -154.17359177 0.03363931 0.91537262 + -0.2113 -154.17747738 0.02164984 0.58912233 + -0.2677 -154.17917781 0.01612177 0.43869591 + -0.3342 -154.18094250 0.01220524 0.33212157 + -0.3864 -154.18086384 0.01155352 0.31438754 + =========== =================== =================== =================== + +* Number of unique beta determinants 138313 +* Number of unique alpha determinants 138313 + +.. >>>>> [ RES MEM : 7.859291 GB ] [ VIRT MEM : 11.384045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1324.051344 s ] [ CPU TIME: 93097.722778 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1142215 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.923532001674175 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1003300780 0.000009 0.253E-02 -154.0888624462 0.000007 0.241E-02 + 2 -154.1096681482 0.000001 0.337E-03 -154.0975193237 0.000001 0.271E-03 + 3 -154.1099552121 0.000000 0.480E-04 -154.0977676199 0.000000 0.343E-04 + 4 -154.1100352628 0.000000 0.721E-05 -154.0978197325 0.000000 0.261E-05 + 5 -154.1100548706 0.000000 0.147E-05 -154.0978264077 0.000000 0.308E-06 + 6 -154.1100582863 0.000000 0.284E-06 -154.0978271966 0.000000 0.548E-07 + 7 -154.1100588782 0.000000 0.411E-07 -154.0978273289 0.000000 0.105E-07 + 8 -154.1100589826 0.000000 0.740E-08 -154.0978273545 0.000000 0.183E-08 + 9 -154.1100590012 0.000000 0.138E-08 -154.0978273592 0.000000 0.336E-09 + 10 -154.1100590047 0.000000 0.255E-09 -154.0978273601 0.000000 0.678E-10 + 11 -154.1100590053 0.000000 0.419E-10 -154.0978273603 0.000000 0.142E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.414051 GB ] [ VIRT MEM : 12.090961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.819907 s ] [ CPU TIME: 101468.608258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.290741 GB ] [ VIRT MEM : 10.814095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.965752 s ] [ CPU TIME: 101474.907495 s ] <<<<< .. + +* Energy of state 1 -154.1100590052822 +* S^2 of state 1 0.1757541915259963E-11 +* Energy of state 2 -154.0978273603216 +* S^2 of state 2 0.1742498127322213E-14 +* Saved determinants 1142215 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6832924 1.463502 + # Total weight 0.7047786 1.463502 + +.. >>>>> [ RES MEM : 7.012657 GB ] [ VIRT MEM : 10.533245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1464.676324 s ] [ CPU TIME: 101704.003359 s ] <<<<< .. + +* Number of generators 1132728 + +.. >>>>> [ RES MEM : 7.012657 GB ] [ VIRT MEM : 10.533245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1464.679111 s ] [ CPU TIME: 101704.198493 s ] <<<<< .. + +* Number of selectors 1132728 +* Number of comb teeth 100 +* pt2_n_tasks_max 114 +* PT2 Energy denominator -154.1100590052822 +* PT2 Energy denominator -154.0978273603216 + +.. >>>>> [ RES MEM : 7.405666 GB ] [ VIRT MEM : 10.924507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1465.625517 s ] [ CPU TIME: 101762.508235 s ] <<<<< .. + +* Number of generators 1126890 + +.. >>>>> [ RES MEM : 7.405666 GB ] [ VIRT MEM : 10.924507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1465.628298 s ] [ CPU TIME: 101762.705647 s ] <<<<< .. + +* Number of selectors 1126890 +* Number of comb teeth 100 +* pt2_n_tasks_max 113 +* Number of tasks 1251915 +* Number of fragmented tasks 8776 +* Number of threads for PT2 72 +* Memory (Gb) 12.57296972088516 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1851369425 0.143E-02 0.3782757736 0.0156329479 147.4083 + 4 -154.1845259011 0.114E-02 0.3741751044 0.0155445839 152.9802 + 5 -154.1848349871 0.936E-03 0.3752838109 0.0156183983 159.9087 + 6 -154.1849538534 0.763E-03 0.3760125300 0.0156458256 178.2268 + 8 -154.1852320570 0.695E-03 0.3781182632 0.0156782597 184.9234 + 9 -154.1854631504 0.667E-03 0.3796602047 0.0157129736 216.2110 + 13 -154.1852290226 0.439E-03 0.3793279600 0.0156376389 238.8491 + 18 -154.1856641711 0.383E-03 0.3818894336 0.0157106138 254.7102 + 19 -154.1855986940 0.369E-03 0.3815752765 0.0157008001 265.8300 + 20 -154.1854599609 0.377E-03 0.3806444606 0.0156821104 285.8307 + 28 -154.1855757694 0.366E-03 0.3808249225 0.0157249830 296.9805 + 29 -154.1856486284 0.360E-03 0.3812856281 0.0157353124 312.0656 + 30 -154.1856980115 0.332E-03 0.3814078769 0.0157513125 327.8671 + 32 -154.1858072728 0.326E-03 0.3818718613 0.0157780756 331.7155 + 34 -154.1859590092 0.321E-03 0.3825271914 0.0158125164 355.8724 + 39 -154.1861523448 0.303E-03 0.3835904838 0.0158469477 359.4312 + 41 -154.1862309055 0.321E-03 0.3840500267 0.0158602195 362.7972 + 42 -154.1862417683 0.314E-03 0.3842012519 0.0158591221 369.3541 + 43 -154.1862766910 0.308E-03 0.3843353923 0.0158680228 387.9840 + 50 -154.1864182888 0.288E-03 0.3851629882 0.0158909734 405.7501 + 54 -154.1863795916 0.277E-03 0.3849380706 0.0158833589 410.4933 + 55 -154.1864192346 0.275E-03 0.3851390385 0.0158913266 413.5581 + 61 -154.1863235597 0.258E-03 0.3845537379 0.0158759807 429.8713 + 62 -154.1863651952 0.257E-03 0.3846838194 0.0158871683 431.7451 + 63 -154.1863464526 0.252E-03 0.3843739538 0.0158922357 444.6317 + 68 -154.1865205362 0.254E-03 0.3853387069 0.0159240786 457.3591 + 78 -154.1864675817 0.229E-03 0.3849859065 0.0159171261 467.6125 + 82 -154.1863981863 0.223E-03 0.3846451001 0.0159024547 505.6671 + 96 -154.1863633823 0.209E-03 0.3844877286 0.0158932528 514.6138 + 101 -154.1864382790 0.207E-03 0.3850401488 0.0159018812 546.0281 + 115 -154.1864180377 0.191E-03 0.3848583483 0.0159006164 551.4221 + 122 -154.1863954471 0.182E-03 0.3847278458 0.0158966064 558.9156 + 123 -154.1863994651 0.181E-03 0.3847650960 0.0158966032 567.8771 + 124 -154.1864228341 0.181E-03 0.3848915282 0.0159008378 603.0236 + 137 -154.1864240231 0.164E-03 0.3848718496 0.0159032262 607.8835 + 143 -154.1864572303 0.161E-03 0.3850729311 0.0159082812 610.0842 + 151 -154.1863648209 0.156E-03 0.3846660863 0.0158868958 628.2433 + 155 -154.1863576859 0.153E-03 0.3846681967 0.0158842732 636.4393 + 157 -154.1863664955 0.151E-03 0.3846814456 0.0158871217 639.8334 + 158 -154.1863750528 0.150E-03 0.3847527245 0.0158877986 644.1155 + 165 -154.1863785710 0.141E-03 0.3847035271 0.0158911355 664.7703 + 170 -154.1863282910 0.137E-03 0.3844174601 0.0158819457 665.8176 + 172 -154.1863318519 0.137E-03 0.3844329732 0.0158826826 676.9798 + 182 -154.1863326008 0.134E-03 0.3845530055 0.0158779877 684.8325 + 188 -154.1863146572 0.131E-03 0.3844801859 0.0158737582 687.2695 + 192 -154.1863098483 0.128E-03 0.3844478346 0.0158732524 692.4460 + 198 -154.1863017433 0.124E-03 0.3843943038 0.0158723600 700.0462 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.548824 GB ] [ VIRT MEM : 11.839085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2170.840044 s ] [ CPU TIME: 151878.271650 s ] <<<<< .. + +* Number of generators 1127691 + +.. >>>>> [ RES MEM : 8.548824 GB ] [ VIRT MEM : 11.839085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2170.842876 s ] [ CPU TIME: 151878.472196 s ] <<<<< .. + +* Number of selectors 1127691 +* Number of comb teeth 100 +* pt2_n_tasks_max 113 +* Number of tasks 1236755 +* Number of fragmented tasks 7529 +* Number of threads for PT2 72 +* Memory (Gb) 12.57300931800157 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1698008342 0.144E-02 0.3638367507 0.0149614003 147.6963 + 4 -154.1703817169 0.126E-02 0.3661850943 0.0151080524 166.7292 + 6 -154.1717071781 0.120E-02 0.3737332386 0.0153356941 176.8260 + 7 -154.1719975546 0.109E-02 0.3746229856 0.0154123819 178.4652 + 8 -154.1721113817 0.946E-03 0.3750800287 0.0154353325 201.6642 + 9 -154.1723495927 0.873E-03 0.3763638632 0.0154778842 215.7516 + 12 -154.1728681825 0.700E-03 0.3789760152 0.0155847111 240.1892 + 18 -154.1729668989 0.580E-03 0.3794200631 0.0156056583 261.0623 + 19 -154.1729652993 0.539E-03 0.3795969839 0.0155982364 262.9545 + 22 -154.1727887818 0.469E-03 0.3789097892 0.0155509014 267.9766 + 24 -154.1728857549 0.438E-03 0.3794618723 0.0155689639 289.4543 + 27 -154.1729824313 0.416E-03 0.3801407720 0.0155848069 293.3980 + 28 -154.1729377769 0.403E-03 0.3799253573 0.0155776095 313.2257 + 29 -154.1729872422 0.392E-03 0.3801477047 0.0155894670 319.8117 + 30 -154.1729841384 0.371E-03 0.3800859999 0.0155903991 329.8652 + 32 -154.1729013243 0.357E-03 0.3795848055 0.0155782247 337.3854 + 34 -154.1729981444 0.341E-03 0.3799374617 0.0156016483 344.9622 + 36 -154.1730523248 0.322E-03 0.3799828376 0.0156214021 348.9465 + 38 -154.1729003201 0.354E-03 0.3791675945 0.0155932460 359.9909 + 42 -154.1729221687 0.321E-03 0.3792781572 0.0155979788 372.7242 + 43 -154.1729650993 0.317E-03 0.3794406309 0.0156084025 390.6916 + 51 -154.1730731795 0.271E-03 0.3801867561 0.0156224963 402.5267 + 55 -154.1730631442 0.247E-03 0.3802482086 0.0156151183 405.8952 + 60 -154.1730772541 0.233E-03 0.3803401083 0.0156169136 413.6517 + 62 -154.1730284763 0.225E-03 0.3801463990 0.0156055808 426.7122 + 63 -154.1730359433 0.222E-03 0.3801324374 0.0156088355 435.5822 + 69 -154.1731236506 0.217E-03 0.3806291042 0.0156230413 450.5092 + 73 -154.1730979497 0.209E-03 0.3804792906 0.0156183384 456.4012 + 83 -154.1729762948 0.204E-03 0.3796701522 0.0156002586 459.3959 + 84 -154.1729589582 0.202E-03 0.3795739585 0.0155968242 472.2943 + 87 -154.1729442607 0.195E-03 0.3794368091 0.0155959137 499.0792 + 104 -154.1728458838 0.171E-03 0.3790967272 0.0155694765 501.7102 + 107 -154.1728399846 0.168E-03 0.3789820286 0.0155713168 524.8732 + 113 -154.1728458743 0.158E-03 0.3789852049 0.0155736194 528.9852 + 115 -154.1728711686 0.157E-03 0.3790968787 0.0155794330 535.6773 + 118 -154.1728621739 0.156E-03 0.3791192538 0.0155748693 570.6802 + 131 -154.1728820070 0.147E-03 0.3791336157 0.0155808761 573.4529 + 132 -154.1729051023 0.143E-03 0.3792492026 0.0155860364 577.3871 + 146 -154.1729843012 0.138E-03 0.3796102039 0.0156030110 588.3285 + 149 -154.1729744932 0.138E-03 0.3795548670 0.0156008968 596.7926 + 151 -154.1729891849 0.137E-03 0.3796630674 0.0156027176 610.5643 + 156 -154.1730294927 0.131E-03 0.3798913100 0.0156103165 621.0735 + 163 -154.1730603351 0.128E-03 0.3800303864 0.0156175166 632.0144 +========== ================= =========== =============== =============== ================= + n_d = 1615335 + Using pt2-matching weight in selection + # PT2 weight 0.6832924 1.463502 + # Total weight 0.7047786 1.463502 + +.. >>>>> [ RES MEM : 8.994576 GB ] [ VIRT MEM : 11.928947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2809.990758 s ] [ CPU TIME: 197281.060697 s ] <<<<< .. + +* Number of generators 1132728 + +.. >>>>> [ RES MEM : 8.994576 GB ] [ VIRT MEM : 11.928947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2809.993542 s ] [ CPU TIME: 197281.261360 s ] <<<<< .. + +* Number of selectors 1132728 +* Number of comb teeth 100 +* pt2_n_tasks_max 114 + Using pt2-matching weight in selection + # PT2 weight 1.042157 0.9595482 + # Total weight 1.074928 0.9595482 +* Correlation ratio 0.8707518761192844 + +Summary at N_det = 1142215 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11005901 -154.09782736 +# Excit. (au) 0.00000000 0.01223164 +# Excit. (eV) 0.00000000 0.33284014 +# PT2 -0.07626426 0.00012440 -0.07521680 0.00012467 +# rPT2 -0.07507228 0.00012246 -0.07406044 0.00012275 +# +# E+PT2 -154.18632327 0.00012440 -154.17304416 0.00012467 +# E+rPT2 -154.18513129 0.00012246 -154.17188780 0.00012275 +# Excit. (au) 0.00000000 0.00017593 0.01327911 0.00017612 +# Excit. (eV) 0.00000000 0.00478735 0.36134315 0.00479242 +# ============ ============================= ============================= + + N_det = 1142215 + N_states = 2 + N_sop = 95949 + + * State 1 + < S^2 > = 1.757541915259963E-012 + E = -154.110059005282 + Variance = 0.384474419521325 + PT norm = 0.126007031993502 + PT2 = -7.626426332483072E-002 + rPT2 = -7.507228272776578E-002 + E+PT2 = -154.186323268607 +/- 1.244025003058540E-004 + E+rPT2 = -154.185131288010 +/- 1.224581378990560E-004 + + * State 2 + < S^2 > = 1.742498127322213E-015 + E = -154.097827360322 + Variance = 0.379965808804253 + PT norm = 0.124955018185652 + PT2 = -7.521679758040063E-002 + rPT2 = -7.406043596184091E-002 + E+PT2 = -154.173044157902 +/- 1.246659045328621E-004 + E+rPT2 = -154.171887796283 +/- 1.227493264308665E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.223164496059326E-002 0.332840142598359 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.327911070502334E-002 0.361343148438229 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.324349172651296E-002 0.360373906286025 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.496071894895 + Vee = 148.968846305317 + Vecp = 0.000000000000000E+000 + T = 153.967346977251 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.312449547912 + Vee = 148.881003159978 + Vecp = 0.000000000000000E+000 + T = 153.883799420568 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0836 -154.19567995 + -0.0923 -154.19771736 + -0.0987 -154.20821508 + -0.1241 -154.20581536 + -0.1568 -154.19983046 + -0.2131 -154.19628162 + -0.2705 -154.19416153 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0823 -154.17839272 0.01728723 0.47040963 + -0.0931 -154.17821231 0.01950505 0.53075965 + -0.1204 -154.17259086 0.03562422 0.96938483 + -0.1542 -154.17407461 0.03174075 0.86371023 + -0.2113 -154.17709955 0.02273091 0.61853976 + -0.2677 -154.17861074 0.01767088 0.48084921 + -0.3342 -154.18020023 0.01396130 0.37990650 + =========== =================== =================== =================== + +* Number of unique beta determinants 295436 +* Number of unique alpha determinants 295436 + +.. >>>>> [ RES MEM : 8.053013 GB ] [ VIRT MEM : 11.453213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2857.034868 s ] [ CPU TIME: 200557.843078 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2756794 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.528957802802324 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1100233949 0.000016 0.195E-02 -154.0977855089 0.000027 0.174E-02 + 2 -154.1174595910 0.000001 0.232E-03 -154.1043919379 0.000002 0.183E-03 + 3 -154.1176768024 0.000000 0.367E-04 -154.1045640850 0.000000 0.232E-04 + 4 -154.1177354049 0.000000 0.606E-05 -154.1046000596 0.000000 0.187E-05 + 5 -154.1177521219 0.000000 0.173E-05 -154.1046052509 0.000000 0.318E-06 + 6 -154.1177556140 0.000000 0.326E-06 -154.1046060499 0.000000 0.633E-07 + 7 -154.1177563002 0.000000 0.477E-07 -154.1046062008 0.000000 0.117E-07 + 8 -154.1177564224 0.000000 0.949E-08 -154.1046062304 0.000000 0.244E-08 + 9 -154.1177564463 0.000000 0.208E-08 -154.1046062363 0.000000 0.512E-09 + 10 -154.1177564514 0.000000 0.483E-09 -154.1046062375 0.000000 0.110E-09 + 11 -154.1177564527 0.000000 0.103E-09 -154.1046062378 0.000000 0.237E-10 + 12 -154.1177564529 0.000000 0.186E-10 -154.1046062379 0.000000 0.456E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.929169 GB ] [ VIRT MEM : 14.567238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3397.701606 s ] [ CPU TIME: 237442.234312 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.094795 GB ] [ VIRT MEM : 11.486172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3398.031990 s ] [ CPU TIME: 237449.248232 s ] <<<<< .. + +* Energy of state 1 -154.1177564529127 +* S^2 of state 1 0.1450025960382917E-11 +* Energy of state 2 -154.1046062378659 +* S^2 of state 2 0.7277638168990332E-13 +* Saved determinants 2756794 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.042157 0.9595482 + # Total weight 1.082712 0.9595482 + +.. >>>>> [ RES MEM : 7.447239 GB ] [ VIRT MEM : 10.850403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3439.276088 s ] [ CPU TIME: 237953.577174 s ] <<<<< .. + +* Number of generators 2727830 + +.. >>>>> [ RES MEM : 7.447239 GB ] [ VIRT MEM : 10.850403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3439.282561 s ] [ CPU TIME: 237954.042833 s ] <<<<< .. + +* Number of selectors 2727830 +* Number of comb teeth 100 +* pt2_n_tasks_max 273 +* PT2 Energy denominator -154.1177564529127 +* PT2 Energy denominator -154.1046062378659 + +.. >>>>> [ RES MEM : 8.381462 GB ] [ VIRT MEM : 11.780910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3441.546109 s ] [ CPU TIME: 238058.605020 s ] <<<<< .. + +* Number of generators 2712592 + +.. >>>>> [ RES MEM : 8.381462 GB ] [ VIRT MEM : 11.780910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3441.552480 s ] [ CPU TIME: 238059.062948 s ] <<<<< .. + +* Number of selectors 2712592 +* Number of comb teeth 100 +* pt2_n_tasks_max 272 +* Number of tasks 2968406 +* Number of fragmented tasks 9306 +* Number of threads for PT2 72 +* Memory (Gb) 28.07173764646053 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1866778424 0.184E-02 0.3562885176 0.0139640963 381.4686 + 6 -154.1873066189 0.844E-03 0.3599983203 0.0140689648 385.0356 + 7 -154.1875062429 0.737E-03 0.3607817988 0.0141191993 401.4962 + 8 -154.1871403060 0.677E-03 0.3580373617 0.0140887096 485.0222 + 9 -154.1875358430 0.731E-03 0.3603552083 0.0141509915 521.6405 + 12 -154.1871860990 0.534E-03 0.3583095465 0.0140861200 527.2334 + 13 -154.1871164567 0.514E-03 0.3578918539 0.0140740764 569.0469 + 14 -154.1871183013 0.470E-03 0.3579007724 0.0140759049 590.3112 + 15 -154.1873018148 0.519E-03 0.3587932394 0.0141120295 599.3283 + 17 -154.1873972441 0.480E-03 0.3591969558 0.0141324532 605.4265 + 18 -154.1874710043 0.463E-03 0.3596926705 0.0141432277 635.4756 + 19 -154.1873640428 0.451E-03 0.3590161797 0.0141288455 665.6255 + 20 -154.1874619816 0.439E-03 0.3595260252 0.0141497288 703.2986 + 26 -154.1873549440 0.395E-03 0.3586621659 0.0141387707 736.7532 + 27 -154.1873978697 0.382E-03 0.3589075804 0.0141460167 754.9896 + 28 -154.1873846032 0.369E-03 0.3588881028 0.0141405043 797.5995 + 30 -154.1874249386 0.359E-03 0.3592644076 0.0141438706 831.4665 + 32 -154.1873884418 0.348E-03 0.3590651101 0.0141359722 844.7106 + 34 -154.1877953997 0.436E-03 0.3611127531 0.0142178380 886.8686 + 36 -154.1876814329 0.422E-03 0.3604479075 0.0141971044 897.4145 + 41 -154.1877461846 0.396E-03 0.3606822079 0.0142152817 926.0118 + 42 -154.1878348295 0.396E-03 0.3611428168 0.0142326537 978.5635 + 48 -154.1877554512 0.360E-03 0.3607714618 0.0142160272 1006.6255 + 53 -154.1877427030 0.337E-03 0.3608095397 0.0142104330 1012.0975 + 55 -154.1877516767 0.323E-03 0.3609546620 0.0142079954 1068.6046 + 63 -154.1876777880 0.286E-03 0.3606259568 0.0141917066 1073.8965 + 68 -154.1877130881 0.274E-03 0.3608132542 0.0141984988 1088.3235 + 69 -154.1877610701 0.274E-03 0.3610961603 0.0142069130 1105.4712 + 71 -154.1876815205 0.272E-03 0.3607498793 0.0141891083 1128.4990 + 74 -154.1876676179 0.265E-03 0.3606292785 0.0141888313 1162.9775 + 82 -154.1876214144 0.243E-03 0.3606290021 0.0141718154 1175.7396 + 91 -154.1876408729 0.225E-03 0.3606539622 0.0141792749 1181.0822 + 92 -154.1876050546 0.226E-03 0.3604411751 0.0141728911 1184.1975 + 93 -154.1876585629 0.222E-03 0.3607274354 0.0141823947 1217.0799 + 101 -154.1875753951 0.212E-03 0.3602388687 0.0141688077 1258.5975 + 109 -154.1875878017 0.200E-03 0.3602916976 0.0141716758 1273.9795 + 113 -154.1876072490 0.195E-03 0.3604341041 0.0141743126 1281.4334 + 118 -154.1876246516 0.186E-03 0.3604066866 0.0141814569 1290.0972 + 120 -154.1875986377 0.185E-03 0.3602422809 0.0141770616 1293.5098 + 124 -154.1875872168 0.181E-03 0.3601271535 0.0141773772 1315.9917 + 125 -154.1875820742 0.180E-03 0.3601217637 0.0141754452 1338.9465 + 128 -154.1875665178 0.177E-03 0.3600489817 0.0141717394 1344.5815 + 133 -154.1875932612 0.174E-03 0.3602259961 0.0141747825 1345.7795 + 134 -154.1875936252 0.173E-03 0.3602274337 0.0141750128 1365.4012 + 136 -154.1876114737 0.175E-03 0.3603298183 0.0141780540 1401.5265 + 145 -154.1875835105 0.176E-03 0.3601820465 0.0141730948 1407.5627 + 147 -154.1875827396 0.174E-03 0.3602034065 0.0141720572 1424.0595 + 148 -154.1875956430 0.173E-03 0.3602492241 0.0141753255 1431.7245 + 153 -154.1876350629 0.171E-03 0.3604755637 0.0141827307 1442.1925 + 154 -154.1876261615 0.170E-03 0.3604345997 0.0141808442 1448.4476 + 155 -154.1876278068 0.169E-03 0.3604291348 0.0141814596 1457.3023 + 156 -154.1876309930 0.168E-03 0.3604546080 0.0141817223 1496.7298 + 169 -154.1875882288 0.158E-03 0.3602649555 0.0141723297 1500.5615 + 170 -154.1875997610 0.157E-03 0.3602959401 0.0141756954 1514.2494 + 171 -154.1876031164 0.156E-03 0.3603030385 0.0141767542 1531.0885 + 174 -154.1876177473 0.156E-03 0.3603869573 0.0141793657 1536.2325 + 176 -154.1876044010 0.151E-03 0.3603210639 0.0141762588 1543.2036 + 181 -154.1875871970 0.148E-03 0.3602345245 0.0141724941 1554.2446 + 182 -154.1875889840 0.147E-03 0.3602546440 0.0141725270 1562.8783 + 187 -154.1875658472 0.144E-03 0.3601773288 0.0141665628 1579.8595 + 188 -154.1875803684 0.144E-03 0.3602532512 0.0141694644 1589.9909 + 193 -154.1875994270 0.146E-03 0.3603387479 0.0141741653 1603.7735 + 197 -154.1876096845 0.145E-03 0.3604120000 0.0141755422 1622.9391 + 202 -154.1876228062 0.144E-03 0.3604713241 0.0141782719 1642.9166 + 213 -154.1876046559 0.139E-03 0.3604333101 0.0141734196 1651.8690 + 214 -154.1876115860 0.138E-03 0.3604663581 0.0141749071 1662.8584 + 220 -154.1876351150 0.137E-03 0.3605691137 0.0141800836 1691.5470 + 229 -154.1876198996 0.133E-03 0.3605108970 0.0141765741 1704.1624 + 232 -154.1875981731 0.132E-03 0.3604023856 0.0141721883 1712.7489 + 234 -154.1876058106 0.131E-03 0.3604433495 0.0141736492 1715.2484 + 244 -154.1876272146 0.127E-03 0.3605842119 0.0141769793 1743.0943 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.896149 GB ] [ VIRT MEM : 13.788010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5196.857191 s ] [ CPU TIME: 362642.008511 s ] <<<<< .. + +* Number of generators 2713623 + +.. >>>>> [ RES MEM : 10.896149 GB ] [ VIRT MEM : 13.788010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5196.863423 s ] [ CPU TIME: 362642.456503 s ] <<<<< .. + +* Number of selectors 2713623 +* Number of comb teeth 100 +* pt2_n_tasks_max 272 +* Number of tasks 2934393 +* Number of fragmented tasks 7806 +* Number of threads for PT2 72 +* Memory (Gb) 28.07178861353546 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1748882934 0.871E-03 0.3609862028 0.0142873474 355.7835 + 4 -154.1745436391 0.637E-03 0.3593770376 0.0142195017 364.4516 + 5 -154.1736942530 0.106E-02 0.3546666723 0.0140643910 396.4286 + 6 -154.1729636659 0.116E-02 0.3502878108 0.0139406937 428.6131 + 7 -154.1726225478 0.100E-02 0.3484780373 0.0138728938 447.3176 + 8 -154.1727531217 0.872E-03 0.3496834419 0.0138807275 476.9496 + 9 -154.1727689088 0.760E-03 0.3502078564 0.0138693896 513.0927 + 12 -154.1729548951 0.599E-03 0.3514411668 0.0138996801 585.3286 + 17 -154.1734672214 0.560E-03 0.3547724497 0.0139807136 598.2247 + 18 -154.1731986496 0.569E-03 0.3534154473 0.0139274485 637.9634 + 20 -154.1733544966 0.529E-03 0.3541273886 0.0139618801 682.0336 + 24 -154.1734541271 0.436E-03 0.3547177054 0.0139783576 714.6226 + 27 -154.1734120752 0.399E-03 0.3545373348 0.0139679107 750.7015 + 29 -154.1734269526 0.385E-03 0.3546232447 0.0139711680 779.6556 + 30 -154.1733651831 0.377E-03 0.3542596348 0.0139612002 798.9246 + 32 -154.1733912893 0.355E-03 0.3545344470 0.0139639349 810.2316 + 33 -154.1733678087 0.345E-03 0.3543266084 0.0139627324 821.2955 + 34 -154.1734179449 0.336E-03 0.3546166424 0.0139726225 823.5869 + 35 -154.1734810794 0.333E-03 0.3550409817 0.0139818325 837.1567 + 36 -154.1734607188 0.309E-03 0.3549442054 0.0139770460 850.8318 + 37 -154.1734594625 0.300E-03 0.3549150687 0.0139780037 854.0276 + 41 -154.1733998692 0.270E-03 0.3546317945 0.0139663206 901.6384 + 42 -154.1733950524 0.268E-03 0.3546348098 0.0139641677 912.8556 + 43 -154.1733956066 0.261E-03 0.3546278774 0.0139641822 915.9465 + 45 -154.1733692460 0.250E-03 0.3544541888 0.0139599428 962.6626 + 47 -154.1733339654 0.242E-03 0.3542804002 0.0139530371 977.0628 + 51 -154.1732882309 0.236E-03 0.3538904234 0.0139499533 980.8831 + 55 -154.1734334177 0.256E-03 0.3547122963 0.0139745409 998.4731 + 59 -154.1734149609 0.245E-03 0.3545710834 0.0139714326 1049.0866 + 60 -154.1734111553 0.241E-03 0.3545317293 0.0139715501 1056.6873 + 75 -154.1735660215 0.254E-03 0.3552302787 0.0140054888 1067.1016 + 77 -154.1736071544 0.250E-03 0.3554589076 0.0140126836 1076.7140 + 78 -154.1735764330 0.249E-03 0.3553151217 0.0140062453 1081.2018 + 81 -154.1735958166 0.243E-03 0.3554902878 0.0140075267 1099.3130 + 86 -154.1736484233 0.238E-03 0.3556866257 0.0140212276 1139.9684 + 92 -154.1735215360 0.229E-03 0.3550231476 0.0139966448 1154.7495 + 93 -154.1735171981 0.226E-03 0.3550350606 0.0139945931 1163.1518 + 97 -154.1735129931 0.225E-03 0.3549925072 0.0139949584 1183.0907 + 103 -154.1735113547 0.211E-03 0.3549967438 0.0139943911 1196.1776 + 105 -154.1735990588 0.219E-03 0.3553985011 0.0140132651 1210.3181 + 112 -154.1736579196 0.210E-03 0.3558335587 0.0140202008 1224.0168 + 114 -154.1736738504 0.206E-03 0.3559134557 0.0140236174 1243.0037 + 118 -154.1736647384 0.204E-03 0.3558307142 0.0140230156 1246.7214 + 120 -154.1736599172 0.201E-03 0.3557980061 0.0140223878 1260.5721 + 125 -154.1736568227 0.193E-03 0.3558325673 0.0140203575 1275.7786 + 126 -154.1736484753 0.192E-03 0.3557707727 0.0140191750 1277.8916 + 127 -154.1736429805 0.191E-03 0.3557417539 0.0140179967 1312.4756 + 136 -154.1736223725 0.191E-03 0.3555610271 0.0140158118 1320.9486 + 139 -154.1735967490 0.185E-03 0.3554240890 0.0140108218 1333.3217 + 141 -154.1736309933 0.184E-03 0.3556093080 0.0140172676 1357.9823 + 147 -154.1736195263 0.176E-03 0.3556377165 0.0140119918 1391.1716 + 156 -154.1736411065 0.168E-03 0.3557743088 0.0140155165 1400.2616 + 158 -154.1736729931 0.168E-03 0.3560115777 0.0140190403 1412.2606 + 162 -154.1736812336 0.165E-03 0.3560838725 0.0140197746 1427.3228 + 165 -154.1737258598 0.167E-03 0.3563403131 0.0140274763 1433.2916 + 168 -154.1736899986 0.166E-03 0.3561449673 0.0140205773 1441.3960 + 169 -154.1736664851 0.167E-03 0.3560132702 0.0140161952 1454.3979 + 170 -154.1736606450 0.166E-03 0.3559968284 0.0140146358 1465.6060 + 171 -154.1736817511 0.166E-03 0.3560820144 0.0140198321 1476.3150 + 172 -154.1736920014 0.165E-03 0.3561390580 0.0140216888 1479.2975 + 176 -154.1737052925 0.160E-03 0.3561972174 0.0140248344 1483.7476 + 182 -154.1737300875 0.159E-03 0.3563178814 0.0140302471 1491.5851 + 186 -154.1737435342 0.157E-03 0.3564465411 0.0140307429 1527.0658 + 195 -154.1737393293 0.150E-03 0.3564165222 0.0140303502 1531.5745 + 198 -154.1737165028 0.149E-03 0.3563060538 0.0140255054 1559.2716 + 201 -154.1737004388 0.146E-03 0.3562547518 0.0140215542 1603.5767 + 220 -154.1736771623 0.138E-03 0.3561337900 0.0140168047 1608.8871 + 226 -154.1736642092 0.136E-03 0.3560359550 0.0140151863 1622.3763 + 227 -154.1736652306 0.135E-03 0.3560343151 0.0140156884 1632.1837 + 234 -154.1736849130 0.132E-03 0.3560798370 0.0140216769 1645.8321 + 241 -154.1737042797 0.129E-03 0.3562115446 0.0140245558 1647.0276 + 244 -154.1736935720 0.128E-03 0.3561402412 0.0140229343 1660.0956 + 248 -154.1736792520 0.127E-03 0.3560603881 0.0140203012 1669.5896 + 253 -154.1736519882 0.126E-03 0.3559479183 0.0140142240 1674.3750 + 254 -154.1736302440 0.125E-03 0.3558100604 0.0140107133 1675.9150 + 255 -154.1736248746 0.124E-03 0.3557732526 0.0140099105 1690.0184 + 258 -154.1736169181 0.124E-03 0.3557373363 0.0140082042 1696.8105 + 259 -154.1736303974 0.124E-03 0.3558000018 0.0140110820 1699.3662 + 260 -154.1736348987 0.123E-03 0.3558182197 0.0140121561 1717.2448 +========== ================= =========== =============== =============== ================= + n_d = 3898695 + Using pt2-matching weight in selection + # PT2 weight 1.042157 0.9595482 + # Total weight 1.082712 0.9595482 + +.. >>>>> [ RES MEM : 11.347973 GB ] [ VIRT MEM : 13.885712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6927.021997 s ] [ CPU TIME: 485385.610054 s ] <<<<< .. + +* Number of generators 2727830 + +.. >>>>> [ RES MEM : 11.347973 GB ] [ VIRT MEM : 13.885712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6927.028210 s ] [ CPU TIME: 485386.056898 s ] <<<<< .. + +* Number of selectors 2727830 +* Number of comb teeth 100 +* pt2_n_tasks_max 273 + Using pt2-matching weight in selection + # PT2 weight 1.085604 0.9211459 + # Total weight 1.127850 0.9211459 +* Correlation ratio 0.8817058198718550 + +Summary at N_det = 2756794 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11775645 -154.10460624 +# Excit. (au) 0.00000000 0.01315022 +# Excit. (eV) 0.00000000 0.35783572 +# PT2 -0.06986548 0.00012686 -0.06903373 0.00012455 +# rPT2 -0.06888892 0.00012509 -0.06807971 0.00012283 +# +# E+PT2 -154.18762194 0.00012686 -154.17363997 0.00012455 +# E+rPT2 -154.18664537 0.00012509 -154.17268595 0.00012283 +# Excit. (au) 0.00000000 0.00017941 0.01398197 0.00017779 +# Excit. (eV) 0.00000000 0.00488205 0.38046896 0.00483778 +# ============ ============================= ============================= + + N_det = 2756794 + N_states = 2 + N_sop = 175884 + + * State 1 + < S^2 > = 1.450025960382917E-012 + E = -154.117756452913 + Variance = 0.360558006376036 + PT norm = 0.119062825489808 + PT2 = -6.986548427194342E-002 + rPT2 = -6.888891797337171E-002 + E+PT2 = -154.187621937185 +/- 1.268633735602970E-004 + E+rPT2 = -154.186645370886 +/- 1.250901017303922E-004 + + * State 2 + < S^2 > = 7.277638168990332E-014 + E = -154.104606237866 + Variance = 0.355843879879035 + PT norm = 0.118377324613534 + PT2 = -6.903372834211752E-002 + rPT2 = -6.807971430353725E-002 + E+PT2 = -154.173639966208 +/- 1.245522218715438E-004 + E+rPT2 = -154.172685952169 +/- 1.228309680575683E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.315021504680658E-002 0.357835717557150 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.398197097663248E-002 0.380468958072403 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.395941871663808E-002 0.379855279580538 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.503247504438 + Vee = 148.953146353120 + Vecp = 0.000000000000000E+000 + T = 153.982525091360 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.311134404108 + Vee = 148.863394281694 + Vecp = 0.000000000000000E+000 + T = 153.893314277504 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0751 -154.20351378 + -0.0836 -154.19902201 + -0.0923 -154.19898107 + -0.0987 -154.20571514 + -0.1241 -154.20508019 + -0.1568 -154.20036844 + -0.2131 -154.19707188 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0741 -154.18177152 0.02174227 0.59163741 + -0.0823 -154.17983332 0.01918869 0.52215110 + -0.0931 -154.17903386 0.01994721 0.54279133 + -0.1204 -154.17406283 0.03165231 0.86130352 + -0.1542 -154.17472151 0.03035868 0.82610217 + -0.2113 -154.17709664 0.02327181 0.63325841 + -0.2677 -154.17840860 0.01866328 0.50785384 + =========== =================== =================== =================== + +* Number of unique beta determinants 599572 +* Number of unique alpha determinants 599572 + +.. >>>>> [ RES MEM : 11.570515 GB ] [ VIRT MEM : 15.196514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7127.280119 s ] [ CPU TIME: 499188.656734 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6652212 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.59353913739324 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1176827650 0.000028 0.156E-02 -154.1045054557 0.000036 0.149E-02 + 2 -154.1239908502 0.000002 0.162E-03 -154.1105502780 0.000002 0.160E-03 + 3 -154.1241465163 0.000000 0.195E-04 -154.1106919906 0.000000 0.156E-04 + 4 -154.1241761357 0.000000 0.165E-05 -154.1107173220 0.000000 0.956E-06 + 5 -154.1241801956 0.000000 0.517E-06 -154.1107198837 0.000000 0.178E-06 + 6 -154.1241812237 0.000000 0.987E-07 -154.1107202960 0.000000 0.329E-07 + 7 -154.1241814724 0.000000 0.163E-07 -154.1107203759 0.000000 0.611E-08 + 8 -154.1241815154 0.000000 0.356E-08 -154.1107203914 0.000000 0.130E-08 + 9 -154.1241815240 0.000000 0.725E-09 -154.1107203947 0.000000 0.278E-09 + 10 -154.1241815259 0.000000 0.162E-09 -154.1107203954 0.000000 0.741E-10 + 11 -154.1241815263 0.000000 0.378E-10 -154.1107203956 0.000000 0.184E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.079746 GB ] [ VIRT MEM : 21.579853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9324.980343 s ] [ CPU TIME: 647848.147959 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.339363 GB ] [ VIRT MEM : 13.945560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9325.729292 s ] [ CPU TIME: 647855.510069 s ] <<<<< .. + +* Energy of state 1 -154.1241815263234 +* S^2 of state 1 0.2627075389872207E-11 +* Energy of state 2 -154.1107203955511 +* S^2 of state 2 0.9835932581568952E-12 +* Saved determinants 6652212 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.085604 0.9211459 + # Total weight 1.130136 0.9211459 + +.. >>>>> [ RES MEM : 10.391823 GB ] [ VIRT MEM : 14.035496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9426.460960 s ] [ CPU TIME: 648995.007720 s ] <<<<< .. + +* Number of generators 6572915 + +.. >>>>> [ RES MEM : 10.391823 GB ] [ VIRT MEM : 14.035496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9426.476004 s ] [ CPU TIME: 648996.073634 s ] <<<<< .. + +* Number of selectors 6572915 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1241815263234 +* PT2 Energy denominator -154.1107203955511 + +.. >>>>> [ RES MEM : 12.711227 GB ] [ VIRT MEM : 16.361526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9432.909238 s ] [ CPU TIME: 649265.591794 s ] <<<<< .. + +* Number of generators 6534117 + +.. >>>>> [ RES MEM : 12.711227 GB ] [ VIRT MEM : 16.361526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9432.923679 s ] [ CPU TIME: 649265.606126 s ] <<<<< .. + +* Number of selectors 6534117 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6873786 +* Number of fragmented tasks 9563 +* Number of threads for PT2 72 +* Memory (Gb) 29.08585284870118 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1897931506 0.131E-02 0.3465852987 0.0129833448 591.8281 + 4 -154.1890427831 0.112E-02 0.3412303023 0.0128984943 702.7794 + 5 -154.1888007997 0.926E-03 0.3399484193 0.0128474291 725.6361 + 6 -154.1883553873 0.892E-03 0.3377742899 0.0127547620 828.8914 + 7 -154.1881270886 0.784E-03 0.3358629647 0.0127358132 879.5340 + 8 -154.1878077257 0.782E-03 0.3341788388 0.0126770246 979.3031 + 9 -154.1879038454 0.703E-03 0.3349160865 0.0126912316 1046.0791 + 10 -154.1881287919 0.658E-03 0.3366362036 0.0127200591 1057.7736 + 12 -154.1878452271 0.590E-03 0.3349096914 0.0126719088 1153.2471 + 13 -154.1881181152 0.609E-03 0.3363017091 0.0127275663 1197.3504 + 15 -154.1877983564 0.562E-03 0.3346668788 0.0126629836 1204.9611 + 17 -154.1877420555 0.575E-03 0.3342584522 0.0126585765 1255.4042 + 18 -154.1881921813 0.708E-03 0.3365191426 0.0127494528 1268.0872 + 19 -154.1879830305 0.678E-03 0.3353755722 0.0127109755 1339.0222 + 20 -154.1878052373 0.667E-03 0.3344203973 0.0126774881 1381.1016 + 21 -154.1879163699 0.644E-03 0.3349241125 0.0127019159 1385.8009 + 22 -154.1877356555 0.643E-03 0.3340554951 0.0126616379 1411.7894 + 23 -154.1876229166 0.625E-03 0.3335236814 0.0126380008 1450.2560 + 24 -154.1877368171 0.609E-03 0.3341387288 0.0126600158 1476.7335 + 25 -154.1878432016 0.586E-03 0.3345907256 0.0126824047 1482.5355 + 27 -154.1878504533 0.555E-03 0.3349399957 0.0126731346 1596.3291 + 29 -154.1877449919 0.521E-03 0.3343613012 0.0126533134 1674.3574 + 30 -154.1878063015 0.507E-03 0.3345738170 0.0126693683 1715.7513 + 31 -154.1877749821 0.488E-03 0.3345083221 0.0126601444 1746.7051 + 33 -154.1876801453 0.464E-03 0.3339047564 0.0126444001 1792.8321 + 34 -154.1876790226 0.454E-03 0.3338694874 0.0126450651 1833.3031 + 35 -154.1876247153 0.444E-03 0.3335407214 0.0126357010 1878.8043 + 38 -154.1875630659 0.428E-03 0.3333375956 0.0126198447 1894.7151 + 41 -154.1875496740 0.390E-03 0.3332103660 0.0126187760 2017.3591 + 42 -154.1875658230 0.381E-03 0.3332495799 0.0126231592 2058.1293 + 45 -154.1876770477 0.382E-03 0.3338479559 0.0126440240 2080.4841 + 47 -154.1875854094 0.376E-03 0.3334056293 0.0126249749 2110.3831 + 50 -154.1878107926 0.390E-03 0.3346381739 0.0126670358 2113.6261 + 51 -154.1878426539 0.384E-03 0.3348617407 0.0126715504 2147.7223 + 54 -154.1877689879 0.372E-03 0.3344450298 0.0126586571 2201.4641 + 56 -154.1879063815 0.372E-03 0.3351635543 0.0126853828 2207.9142 + 58 -154.1880031057 0.365E-03 0.3356159047 0.0127057189 2219.9139 + 59 -154.1879741708 0.360E-03 0.3354176569 0.0127014357 2254.6820 + 61 -154.1880635984 0.347E-03 0.3359445765 0.0127162974 2315.0126 + 63 -154.1880922165 0.340E-03 0.3360724270 0.0127223073 2316.0770 + 69 -154.1879501447 0.318E-03 0.3353083309 0.0126961714 2378.7520 + 73 -154.1879235099 0.317E-03 0.3349538484 0.0126973724 2397.2630 + 74 -154.1879431025 0.314E-03 0.3350132965 0.0127028263 2408.6212 + 78 -154.1878998580 0.300E-03 0.3347736594 0.0126945015 2439.3740 + 83 -154.1878731444 0.284E-03 0.3346391112 0.0126891862 2451.7894 + 84 -154.1879062895 0.282E-03 0.3348506663 0.0126938197 2482.8796 + 85 -154.1879031843 0.279E-03 0.3348463727 0.0126926934 2492.3713 + 86 -154.1879315908 0.277E-03 0.3350667913 0.0126960385 2530.0501 + 91 -154.1878894736 0.268E-03 0.3348585891 0.0126878377 2561.7788 + 95 -154.1878167034 0.259E-03 0.3344692356 0.0126736706 2587.1021 + 96 -154.1877583602 0.263E-03 0.3341685605 0.0126621819 2628.3682 + 103 -154.1877886998 0.248E-03 0.3343408234 0.0126691681 2644.5062 + 104 -154.1878028777 0.246E-03 0.3344074375 0.0126723619 2672.5211 + 105 -154.1878012812 0.244E-03 0.3344313876 0.0126708854 2717.5718 + 112 -154.1878237391 0.232E-03 0.3344652141 0.0126781679 2727.7584 + 113 -154.1878288802 0.230E-03 0.3344698744 0.0126797206 2765.5121 + 114 -154.1878052044 0.227E-03 0.3343475231 0.0126746073 2766.6772 + 118 -154.1877974602 0.226E-03 0.3342691793 0.0126742655 2767.9229 + 119 -154.1878207371 0.225E-03 0.3344053064 0.0126783911 2787.7636 + 120 -154.1878374879 0.224E-03 0.3344868371 0.0126818917 2815.9581 + 123 -154.1877856727 0.220E-03 0.3342241549 0.0126711485 2821.6033 + 124 -154.1877956560 0.218E-03 0.3342737608 0.0126733187 2860.4132 + 128 -154.1878187625 0.212E-03 0.3343413901 0.0126792441 2873.2291 + 129 -154.1878493867 0.213E-03 0.3345213395 0.0126846684 2903.2621 + 131 -154.1878570077 0.211E-03 0.3345305903 0.0126869203 2916.3081 + 134 -154.1878699253 0.206E-03 0.3345894095 0.0126898001 2918.2520 + 135 -154.1878733141 0.205E-03 0.3346133911 0.0126902593 2948.3332 + 137 -154.1878489253 0.203E-03 0.3344819138 0.0126856306 2952.3778 + 138 -154.1878756459 0.202E-03 0.3345642059 0.0126929278 2976.0073 + 141 -154.1878865854 0.198E-03 0.3346212568 0.0126950711 2977.5025 + 143 -154.1878869325 0.195E-03 0.3346715307 0.0126936455 3000.7893 + 146 -154.1879437324 0.192E-03 0.3348730239 0.0127084393 3029.9652 + 148 -154.1879517775 0.189E-03 0.3349017677 0.0127103977 3041.8364 + 151 -154.1879510707 0.189E-03 0.3349006733 0.0127103753 3053.7793 + 153 -154.1879782817 0.187E-03 0.3350239234 0.0127162060 3078.3012 + 154 -154.1879939674 0.187E-03 0.3351055884 0.0127193363 3123.3431 + 155 -154.1879835918 0.186E-03 0.3350556747 0.0127172183 3130.0371 + 157 -154.1879534938 0.185E-03 0.3348905198 0.0127113917 3156.2801 + 160 -154.1878998253 0.184E-03 0.3346107467 0.0127005169 3164.5731 + 165 -154.1878917212 0.186E-03 0.3345515018 0.0126994921 3195.9133 + 169 -154.1878349433 0.184E-03 0.3342685237 0.0126879674 3233.1741 + 171 -154.1878057176 0.181E-03 0.3341265602 0.0126821014 3250.8844 + 173 -154.1877819562 0.181E-03 0.3340142716 0.0126769356 3263.6261 + 175 -154.1877844912 0.178E-03 0.3340313354 0.0126771600 3295.4591 + 182 -154.1878430013 0.177E-03 0.3342882375 0.0126901920 3326.3681 + 189 -154.1879403216 0.176E-03 0.3348052907 0.0127090419 3331.7251 + 190 -154.1879244892 0.176E-03 0.3347128854 0.0127062085 3369.0273 + 192 -154.1879110437 0.175E-03 0.3346304318 0.0127039587 3403.1751 + 193 -154.1879091806 0.174E-03 0.3346222101 0.0127035132 3416.4431 + 201 -154.1879054686 0.170E-03 0.3345698950 0.0127036504 3425.1286 + 202 -154.1879208730 0.169E-03 0.3346661833 0.0127061329 3454.7576 + 207 -154.1878955582 0.164E-03 0.3345733708 0.0127000563 3480.4434 + 214 -154.1879000804 0.159E-03 0.3346084577 0.0127005711 3502.8858 + 215 -154.1878781873 0.160E-03 0.3344764028 0.0126968315 3506.0302 + 221 -154.1878690283 0.157E-03 0.3344491664 0.0126942984 3575.9691 + 226 -154.1878610514 0.156E-03 0.3344356125 0.0126919619 3591.0604 + 231 -154.1878405527 0.153E-03 0.3343197418 0.0126880475 3603.8161 + 232 -154.1878489433 0.152E-03 0.3343666958 0.0126895208 3626.7921 + 234 -154.1878605695 0.151E-03 0.3344070008 0.0126925183 3635.2864 + 244 -154.1878923706 0.149E-03 0.3345355860 0.0126998590 3649.8017 + 245 -154.1878969347 0.148E-03 0.3345568881 0.0127008115 3654.2584 + 248 -154.1878923358 0.146E-03 0.3345537324 0.0126991946 3663.0951 + 250 -154.1878865977 0.145E-03 0.3345300903 0.0126978755 3734.2441 + 258 -154.1879208833 0.144E-03 0.3347117752 0.0127045774 3737.5662 + 264 -154.1879017273 0.139E-03 0.3346104385 0.0127009965 3763.7081 + 266 -154.1879012130 0.139E-03 0.3346098141 0.0127008973 3801.6232 + 275 -154.1879223937 0.136E-03 0.3347304732 0.0127043387 3839.1371 + 284 -154.1879049632 0.131E-03 0.3346181347 0.0127015092 3873.4235 + 289 -154.1879063719 0.130E-03 0.3346263049 0.0127017397 3883.7111 + 294 -154.1878770564 0.126E-03 0.3344858986 0.0126957525 3914.2572 + 295 -154.1878861550 0.126E-03 0.3345398959 0.0126973064 3935.5154 + 302 -154.1878716122 0.125E-03 0.3344545989 0.0126948089 3941.8861 + 306 -154.1878920354 0.125E-03 0.3345635909 0.0126987281 3950.0034 + 308 -154.1878866618 0.125E-03 0.3345471912 0.0126972464 3975.2489 + 314 -154.1878882125 0.121E-03 0.3345403451 0.0126981303 3982.0385 + 316 -154.1878726535 0.121E-03 0.3344471111 0.0126954488 3984.3145 + 319 -154.1878555423 0.121E-03 0.3343330293 0.0126929181 3985.4810 + 320 -154.1878558261 0.121E-03 0.3343236901 0.0126933030 4008.8688 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 15.397594 GB ] [ VIRT MEM : 18.419872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13468.368827 s ] [ CPU TIME: 934868.766717 s ] <<<<< .. + +* Number of generators 6534694 + +.. >>>>> [ RES MEM : 15.397594 GB ] [ VIRT MEM : 18.419872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13468.383373 s ] [ CPU TIME: 934868.781184 s ] <<<<< .. + +* Number of selectors 6534694 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6827331 +* Number of fragmented tasks 7964 +* Number of threads for PT2 72 +* Memory (Gb) 29.08588137246668 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1725273550 0.241E-03 0.3227657473 0.0123713358 605.2520 + 4 -154.1732036527 0.703E-03 0.3259868054 0.0125180873 726.1300 + 5 -154.1727653860 0.695E-03 0.3239095231 0.0124218028 790.5841 + 6 -154.1728370743 0.566E-03 0.3242323401 0.0124377341 905.2301 + 7 -154.1727121201 0.537E-03 0.3230001811 0.0124353043 954.4030 + 8 -154.1726966317 0.463E-03 0.3229766153 0.0124324335 989.0004 + 9 -154.1724141886 0.497E-03 0.3214669478 0.0123757424 1086.4480 + 11 -154.1729871635 0.803E-03 0.3241890177 0.0125029395 1127.3550 + 12 -154.1730774160 0.705E-03 0.3246166925 0.0125248061 1197.1831 + 14 -154.1731699056 0.596E-03 0.3256151283 0.0125257719 1223.3381 + 18 -154.1734079844 0.538E-03 0.3268257939 0.0125730075 1296.5033 + 19 -154.1734163803 0.509E-03 0.3269742058 0.0125716956 1402.3056 + 22 -154.1736009062 0.464E-03 0.3283098205 0.0125956238 1406.7460 + 23 -154.1737088895 0.470E-03 0.3290830419 0.0126086541 1451.5990 + 27 -154.1736726882 0.439E-03 0.3291775482 0.0125920413 1566.0450 + 28 -154.1736385099 0.424E-03 0.3290282609 0.0125844772 1575.0161 + 29 -154.1737420303 0.422E-03 0.3296063797 0.0126039414 1621.8931 + 30 -154.1737230473 0.408E-03 0.3295716831 0.0125976593 1689.8281 + 32 -154.1735845458 0.394E-03 0.3289159254 0.0125686387 1751.8071 + 34 -154.1737519873 0.382E-03 0.3299499340 0.0125959797 1821.1029 + 40 -154.1737442204 0.333E-03 0.3297330941 0.0126008939 1868.1403 + 41 -154.1737493485 0.325E-03 0.3297206304 0.0126028112 1924.4870 + 42 -154.1737932856 0.320E-03 0.3298536474 0.0126141269 1928.4116 + 43 -154.1737976431 0.314E-03 0.3299702564 0.0126121970 1995.1501 + 47 -154.1738600349 0.289E-03 0.3303782119 0.0126194894 2043.2892 + 50 -154.1738504809 0.281E-03 0.3304751573 0.0126115887 2103.2120 + 54 -154.1739617088 0.291E-03 0.3310302042 0.0126345909 2168.7961 + 60 -154.1740262640 0.265E-03 0.3313863252 0.0126469496 2213.9781 + 73 -154.1739828014 0.240E-03 0.3313193706 0.0126325694 2244.9321 + 75 -154.1739342142 0.240E-03 0.3311226305 0.0126211094 2270.8455 + 76 -154.1739694586 0.239E-03 0.3312997619 0.0126283606 2281.6431 + 77 -154.1739608152 0.236E-03 0.3312622952 0.0126266467 2307.0084 + 78 -154.1739827936 0.231E-03 0.3314181123 0.0126294934 2313.2311 + 80 -154.1739234365 0.230E-03 0.3310923528 0.0126183243 2323.7996 + 82 -154.1738927973 0.223E-03 0.3308702635 0.0126145692 2335.3579 + 85 -154.1739548081 0.219E-03 0.3311692671 0.0126277140 2357.3482 + 86 -154.1739446198 0.216E-03 0.3311130605 0.0126260980 2365.7130 + 87 -154.1739721566 0.216E-03 0.3312248931 0.0126325703 2394.7206 + 89 -154.1740018347 0.216E-03 0.3314568376 0.0126363170 2403.2298 + 91 -154.1739886856 0.212E-03 0.3314093236 0.0126332645 2445.2484 + 95 -154.1739289312 0.210E-03 0.3310544121 0.0126227093 2469.8121 + 96 -154.1739048679 0.210E-03 0.3309281352 0.0126180090 2473.4071 + 98 -154.1739353701 0.208E-03 0.3310756775 0.0126244257 2486.1136 + 101 -154.1739142556 0.205E-03 0.3310036499 0.0126189081 2500.2531 + 104 -154.1739136377 0.203E-03 0.3310032901 0.0126184833 2518.3131 + 105 -154.1739666738 0.208E-03 0.3312914652 0.0126286608 2552.4931 + 109 -154.1739751644 0.199E-03 0.3313663131 0.0126294343 2580.7676 + 111 -154.1740061675 0.198E-03 0.3315453427 0.0126349899 2588.4781 + 113 -154.1740026210 0.196E-03 0.3315184695 0.0126342552 2603.2222 + 114 -154.1740288646 0.196E-03 0.3316590139 0.0126392182 2607.4760 + 115 -154.1740074442 0.195E-03 0.3315430897 0.0126350959 2618.9600 + 120 -154.1740027582 0.190E-03 0.3315723796 0.0126327781 2649.3792 + 124 -154.1739816938 0.186E-03 0.3314613194 0.0126288856 2716.6021 + 125 -154.1739740406 0.185E-03 0.3314018207 0.0126277958 2719.4600 + 127 -154.1739641262 0.183E-03 0.3313242688 0.0126267742 2728.1200 + 128 -154.1739766574 0.182E-03 0.3314051587 0.0126287005 2745.6561 + 131 -154.1740133098 0.177E-03 0.3316229407 0.0126347604 2774.9227 + 136 -154.1740460390 0.177E-03 0.3318133954 0.0126405333 2793.4033 + 138 -154.1740344152 0.175E-03 0.3317663827 0.0126380122 2799.2498 + 142 -154.1740600861 0.172E-03 0.3319071787 0.0126425255 2822.9371 + 143 -154.1740686377 0.171E-03 0.3319477571 0.0126444191 2844.4631 + 146 -154.1740670018 0.168E-03 0.3319380596 0.0126439398 2878.8482 + 148 -154.1740970484 0.167E-03 0.3320882461 0.0126500120 2890.3007 + 151 -154.1740850962 0.163E-03 0.3319776431 0.0126496871 2893.1751 + 152 -154.1740740925 0.162E-03 0.3319128389 0.0126477406 2911.0360 + 154 -154.1740867857 0.162E-03 0.3319590304 0.0126507443 2929.9782 + 155 -154.1740792933 0.161E-03 0.3319054009 0.0126497435 2978.1271 + 162 -154.1740727686 0.155E-03 0.3318965042 0.0126474984 2985.2682 + 163 -154.1741019176 0.157E-03 0.3320390083 0.0126535635 3013.5081 + 168 -154.1740879061 0.153E-03 0.3320079060 0.0126492261 3014.8068 + 169 -154.1740944522 0.152E-03 0.3320339701 0.0126507247 3034.6564 + 170 -154.1740624672 0.152E-03 0.3318750041 0.0126441437 3043.9485 + 172 -154.1740457281 0.150E-03 0.3317789823 0.0126411623 3075.5711 + 175 -154.1740213573 0.149E-03 0.3316297783 0.0126371474 3107.9771 + 176 -154.1740181891 0.149E-03 0.3316048495 0.0126367564 3115.4443 + 181 -154.1740131652 0.145E-03 0.3316115190 0.0126345765 3142.2982 + 182 -154.1739991047 0.145E-03 0.3315328165 0.0126319572 3149.6032 + 186 -154.1740600870 0.148E-03 0.3318411952 0.0126440116 3156.5535 + 189 -154.1740647692 0.146E-03 0.3318730851 0.0126447058 3169.0480 + 191 -154.1740500207 0.144E-03 0.3318024762 0.0126416491 3174.5420 + 192 -154.1740508456 0.143E-03 0.3318154857 0.0126415877 3180.6440 + 193 -154.1740476911 0.143E-03 0.3317993773 0.0126408185 3221.2741 + 198 -154.1740537263 0.140E-03 0.3318425793 0.0126418818 3236.5035 + 201 -154.1740541646 0.138E-03 0.3318395234 0.0126421722 3244.1440 + 203 -154.1740497884 0.136E-03 0.3318054587 0.0126415458 3247.9090 + 210 -154.1740284039 0.133E-03 0.3317299157 0.0126363100 3274.4751 + 213 -154.1740501080 0.131E-03 0.3318779334 0.0126393461 3299.1903 + 216 -154.1740790968 0.130E-03 0.3320488075 0.0126444474 3346.0847 + 224 -154.1740882454 0.128E-03 0.3321015210 0.0126457383 3370.7625 + 226 -154.1741106309 0.128E-03 0.3322382432 0.0126496155 3377.2990 + 229 -154.1741135960 0.127E-03 0.3322521404 0.0126501718 3386.5280 + 230 -154.1741019656 0.127E-03 0.3321813816 0.0126481779 3405.8766 + 234 -154.1740745594 0.124E-03 0.3320453292 0.0126428212 3410.8574 + 245 -154.1740416368 0.121E-03 0.3318250483 0.0126380162 3413.2302 + 248 -154.1740361568 0.122E-03 0.3317845599 0.0126372316 3456.5341 + 250 -154.1740655692 0.123E-03 0.3319298285 0.0126433224 3459.1984 + 251 -154.1740665967 0.123E-03 0.3319420556 0.0126433060 3467.9092 + 254 -154.1740608925 0.122E-03 0.3319059689 0.0126424290 3469.2418 + 256 -154.1740641608 0.121E-03 0.3319324727 0.0126427754 3498.1869 +========== ================= =========== =============== =============== ================= + n_d = 9407648 + Using pt2-matching weight in selection + # PT2 weight 1.085604 0.9211459 + # Total weight 1.130136 0.9211459 + +.. >>>>> [ RES MEM : 14.991337 GB ] [ VIRT MEM : 17.414028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17005.358232 s ] [ CPU TIME: 1184976.435727 s ] <<<<< .. + +* Number of generators 6572915 + +.. >>>>> [ RES MEM : 14.991337 GB ] [ VIRT MEM : 17.414028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17005.372038 s ] [ CPU TIME: 1184976.449446 s ] <<<<< .. + +* Number of selectors 6572915 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.063887 0.9399495 + # Total weight 1.107528 0.9399495 +* Correlation ratio 0.8921072833085824 + +Summary at N_det = 6652212 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12418153 -154.11072040 +# Excit. (au) 0.00000000 0.01346113 +# Excit. (eV) 0.00000000 0.36629617 +# PT2 -0.06367416 0.00012061 -0.06331650 0.00012073 +# rPT2 -0.06287608 0.00011910 -0.06252627 0.00011922 +# +# E+PT2 -154.18785569 0.00012061 -154.17403689 0.00012073 +# E+rPT2 -154.18705760 0.00011910 -154.17324667 0.00011922 +# Excit. (au) 0.00000000 0.00017057 0.01381880 0.00017065 +# Excit. (eV) 0.00000000 0.00464149 0.37602873 0.00464373 +# ============ ============================= ============================= + + N_det = 6652212 + N_states = 2 + N_sop = 327736 + + * State 1 + < S^2 > = 2.627075389872207E-012 + E = -154.124181526323 + Variance = 0.334332370359052 + PT norm = 0.112663203961232 + PT2 = -6.367416180987415E-002 + rPT2 = -6.287607593355402E-002 + E+PT2 = -154.187855688133 +/- 1.206122734950826E-004 + E+rPT2 = -154.187057602257 +/- 1.191005307527956E-004 + + * State 2 + < S^2 > = 9.835932581568952E-013 + E = -154.110720395551 + Variance = 0.331763691988966 + PT norm = 0.112420298281104 + PT2 = -6.331649703846728E-002 + rPT2 = -6.252626981544158E-002 + E+PT2 = -154.174036892590 +/- 1.207288933969962E-004 + E+rPT2 = -154.173246665366 +/- 1.192221256092882E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.346113077229916E-002 0.366296168685549 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.381879554370602E-002 0.376028726644924 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.381093689042245E-002 0.375814881713358 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.510986943437 + Vee = 148.940671671746 + Vecp = 0.000000000000000E+000 + T = 153.996314138324 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.312029321388 + Vee = 148.847501053653 + Vecp = 0.000000000000000E+000 + T = 153.903988265140 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0689 -154.19136829 + -0.0751 -154.19719595 + -0.0836 -154.19727350 + -0.0923 -154.19785497 + -0.0987 -154.20298487 + -0.1241 -154.20365168 + -0.1568 -154.20020214 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0681 -154.17955974 0.01180855 0.32132719 + -0.0741 -154.18065789 0.01653807 0.45002396 + -0.0823 -154.17994383 0.01732967 0.47156453 + -0.0931 -154.17932420 0.01853077 0.50424801 + -0.1204 -154.17510310 0.02788176 0.75870173 + -0.1542 -154.17527051 0.02838117 0.77229133 + -0.2113 -154.17717344 0.02302870 0.62664309 + =========== =================== =================== =================== + +* Number of unique beta determinants 1152184 +* Number of unique alpha determinants 1152184 + +.. >>>>> [ RES MEM : 15.955914 GB ] [ VIRT MEM : 20.520611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18068.990974 s ] [ CPU TIME: 1258819.210098 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 16041524 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.67817774787545 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1240726765 0.000052 0.181E-02 -154.1106064322 0.000054 0.186E-02 + 2 -154.1316859186 0.000004 0.241E-03 -154.1184003074 0.000003 0.262E-03 + 3 -154.1319005617 0.000001 0.246E-04 -154.1186149464 0.000001 0.207E-04 + 4 -154.1319382318 0.000000 0.210E-05 -154.1186519218 0.000000 0.142E-05 + 5 -154.1319431244 0.000000 0.547E-06 -154.1186556539 0.000000 0.309E-06 + 6 -154.1319442269 0.000000 0.106E-06 -154.1186563648 0.000000 0.524E-07 + 7 -154.1319444868 0.000000 0.284E-07 -154.1186565094 0.000000 0.125E-07 + 8 -154.1319445560 0.000000 0.586E-08 -154.1186565412 0.000000 0.280E-08 + 9 -154.1319445720 0.000000 0.119E-08 -154.1186565490 0.000000 0.648E-09 + 10 -154.1319445754 0.000000 0.303E-09 -154.1186565508 0.000000 0.178E-09 + 11 -154.1319445761 0.000000 0.726E-10 -154.1186565513 0.000000 0.490E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 32.191559 GB ] [ VIRT MEM : 38.913731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29692.293898 s ] [ CPU TIME: 2061574.116054 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.937008 GB ] [ VIRT MEM : 20.506489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29694.028281 s ] [ CPU TIME: 2061581.614776 s ] <<<<< .. + +* Energy of state 1 -154.1319445761181 +* S^2 of state 1 0.6022684207776692E-11 +* Energy of state 2 -154.1186565512625 +* S^2 of state 2 0.4704017733211578E-11 +* Saved determinants 16041524 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.063887 0.9399495 + # Total weight 1.106986 0.9399495 + +.. >>>>> [ RES MEM : 14.726715 GB ] [ VIRT MEM : 18.236149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29938.767577 s ] [ CPU TIME: 2064247.203774 s ] <<<<< .. + +* Number of generators 15848062 + +.. >>>>> [ RES MEM : 14.726715 GB ] [ VIRT MEM : 18.236149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29938.801871 s ] [ CPU TIME: 2064249.666821 s ] <<<<< .. + +* Number of selectors 15848062 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1319445761181 +* PT2 Energy denominator -154.1186565512625 + +.. >>>>> [ RES MEM : 20.218796 GB ] [ VIRT MEM : 23.736488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29953.070791 s ] [ CPU TIME: 2064780.494439 s ] <<<<< .. + +* Number of generators 15753235 + +.. >>>>> [ RES MEM : 20.218796 GB ] [ VIRT MEM : 23.736488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29953.103657 s ] [ CPU TIME: 2064780.527169 s ] <<<<< .. + +* Number of selectors 15753235 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 16096437 +* Number of fragmented tasks 9739 +* Number of threads for PT2 72 +* Memory (Gb) 31.52024577725679 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1881085741 0.144E-02 0.3001328818 0.0109991902 973.5461 + 4 -154.1877594762 0.101E-02 0.2972152510 0.0109726867 1172.5747 + 5 -154.1874838521 0.894E-03 0.2965145863 0.0108886069 1395.6558 + 6 -154.1876086032 0.791E-03 0.2968791288 0.0109291571 1573.8718 + 7 -154.1883958060 0.106E-02 0.3017380268 0.0110615848 1700.9431 + 8 -154.1890639608 0.109E-02 0.3054060723 0.0111839969 1860.4207 + 9 -154.1889010931 0.961E-03 0.3046507440 0.0111468578 1950.2588 + 10 -154.1891451059 0.842E-03 0.3061361998 0.0111865045 2017.2540 + 11 -154.1891456408 0.764E-03 0.3062530928 0.0111839336 2082.7154 + 12 -154.1891507866 0.696E-03 0.3064814674 0.0111758101 2128.2248 + 13 -154.1891579979 0.635E-03 0.3061083291 0.0111916425 2202.9198 + 14 -154.1888381281 0.633E-03 0.3046063574 0.0111216165 2278.0916 + 15 -154.1890152869 0.586E-03 0.3056505673 0.0111527137 2414.5378 + 18 -154.1891679564 0.483E-03 0.3067579520 0.0111731443 2446.9177 + 19 -154.1888627684 0.552E-03 0.3050509046 0.0111162318 2623.5725 + 20 -154.1888747621 0.510E-03 0.3050307477 0.0111246131 2787.5659 + 23 -154.1889562528 0.477E-03 0.3056105904 0.0111352929 2852.6848 + 24 -154.1890783337 0.472E-03 0.3062790370 0.0111571580 2913.9739 + 27 -154.1893102024 0.459E-03 0.3074659313 0.0112055799 3039.6504 + 28 -154.1892341439 0.455E-03 0.3071006640 0.0111891677 3155.8506 + 29 -154.1893561283 0.456E-03 0.3077990292 0.0112100879 3210.4889 + 30 -154.1894769218 0.457E-03 0.3084661669 0.0112318756 3252.3958 + 32 -154.1894642091 0.437E-03 0.3085886839 0.0112243781 3384.4107 + 33 -154.1893369820 0.442E-03 0.3077731526 0.0112040963 3439.0978 + 34 -154.1892882497 0.431E-03 0.3074437197 0.0111963476 3569.1339 + 35 -154.1893629431 0.426E-03 0.3079903606 0.0112047322 3594.0996 + 36 -154.1893410846 0.414E-03 0.3078063652 0.0112030629 3599.3237 + 37 -154.1894716516 0.424E-03 0.3084741018 0.0112281579 3653.8221 + 38 -154.1892943981 0.449E-03 0.3075340759 0.0111937518 3694.3257 + 40 -154.1893430168 0.439E-03 0.3078316149 0.0112002947 3714.4551 + 41 -154.1893628239 0.429E-03 0.3078791075 0.0112061991 3765.6148 + 42 -154.1893364612 0.419E-03 0.3078035655 0.0111988213 3866.1446 + 43 -154.1893738456 0.407E-03 0.3079948323 0.0112069835 3939.7360 + 45 -154.1894335308 0.391E-03 0.3083168228 0.0112177929 4094.9136 + 48 -154.1894807785 0.367E-03 0.3087278974 0.0112232273 4136.2617 + 50 -154.1895021136 0.357E-03 0.3088750583 0.0112272728 4215.5241 + 52 -154.1894181653 0.353E-03 0.3085634613 0.0112067313 4261.9163 + 54 -154.1894120318 0.343E-03 0.3084230086 0.0112098299 4372.7383 + 58 -154.1895213669 0.321E-03 0.3089323019 0.0112324672 4443.3367 + 61 -154.1894101847 0.311E-03 0.3083367059 0.0112122543 4466.3537 + 62 -154.1893632749 0.310E-03 0.3080282308 0.0112053875 4470.8781 + 63 -154.1894170305 0.309E-03 0.3083507807 0.0112144493 4483.1187 + 64 -154.1894366312 0.305E-03 0.3084441914 0.0112184705 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0.112E-03 0.3052704691 0.0111249183 8249.5866 + 385 -154.1889169308 0.110E-03 0.3052823165 0.0111272469 8250.7620 + 387 -154.1889319512 0.111E-03 0.3053641305 0.0111300980 8276.8112 + 390 -154.1889249293 0.110E-03 0.3053047151 0.0111293317 8300.5215 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 21.766766 GB ] [ VIRT MEM : 25.649185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38318.269207 s ] [ CPU TIME: 2655898.173734 s ] <<<<< .. + +* Number of generators 15754501 + +.. >>>>> [ RES MEM : 21.766766 GB ] [ VIRT MEM : 25.649185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38318.302177 s ] [ CPU TIME: 2655898.206562 s ] <<<<< .. + +* Number of selectors 15754501 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 16050964 +* Number of fragmented tasks 8136 +* Number of threads for PT2 72 +* Memory (Gb) 31.52030836146325 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.152E-03 0.3027366747 0.0110480647 6667.5811 + 235 -154.1751972474 0.153E-03 0.3026494744 0.0110446455 6682.1505 + 237 -154.1752100380 0.152E-03 0.3027162714 0.0110471048 6700.0018 + 241 -154.1752028818 0.151E-03 0.3026809652 0.0110456050 6748.3862 + 245 -154.1752121396 0.151E-03 0.3027138783 0.0110477487 6781.5722 + 247 -154.1751971573 0.151E-03 0.3026250428 0.0110451201 6804.1007 + 250 -154.1752143589 0.148E-03 0.3027072883 0.0110487585 6824.1905 + 251 -154.1752150121 0.148E-03 0.3027118199 0.0110488940 6836.0641 + 255 -154.1752363843 0.148E-03 0.3028320533 0.0110528428 6860.5491 + 257 -154.1752328820 0.147E-03 0.3028247934 0.0110519527 6879.0331 + 259 -154.1752310664 0.146E-03 0.3028250990 0.0110512824 6895.3885 + 260 -154.1752360785 0.145E-03 0.3028469194 0.0110524318 6927.1182 + 264 -154.1752545903 0.147E-03 0.3029631968 0.0110554357 6944.6756 + 267 -154.1752597409 0.146E-03 0.3030060166 0.0110560022 6953.7662 + 268 -154.1752625299 0.145E-03 0.3030096434 0.0110569177 7008.1083 + 270 -154.1752446451 0.145E-03 0.3028966637 0.0110539727 7041.5012 + 276 -154.1752293152 0.142E-03 0.3028340849 0.0110505106 7049.8023 + 280 -154.1752023430 0.141E-03 0.3026749836 0.0110458263 7066.3692 + 281 -154.1752100416 0.141E-03 0.3027104267 0.0110474875 7090.7995 + 282 -154.1752179582 0.140E-03 0.3027431499 0.0110493316 7099.3641 + 284 -154.1752161810 0.140E-03 0.3027419205 0.0110486272 7121.0362 + 289 -154.1752311812 0.138E-03 0.3028261351 0.0110514160 7165.0912 + 294 -154.1752350264 0.136E-03 0.3028489147 0.0110521709 7179.1107 + 296 -154.1752155642 0.135E-03 0.3027097529 0.0110495709 7204.8351 + 297 -154.1752184018 0.134E-03 0.3027351530 0.0110498119 7227.3997 + 305 -154.1752040772 0.132E-03 0.3026185039 0.0110482952 7251.5273 + 306 -154.1752183357 0.132E-03 0.3026920482 0.0110510647 7253.1729 + 307 -154.1752224616 0.132E-03 0.3027123235 0.0110519815 7272.0961 + 310 -154.1752086213 0.131E-03 0.3026370511 0.0110492762 7306.6021 + 311 -154.1752166789 0.131E-03 0.3026841791 0.0110506487 7326.4341 + 313 -154.1752155392 0.130E-03 0.3026989613 0.0110497673 7337.3443 + 316 -154.1751900657 0.130E-03 0.3025765732 0.0110445045 7341.1842 + 317 -154.1751838256 0.129E-03 0.3025539135 0.0110430312 7347.6555 + 320 -154.1751843552 0.130E-03 0.3025428790 0.0110434996 7378.7571 + 322 -154.1751749722 0.129E-03 0.3024965737 0.0110415401 7423.3033 + 331 -154.1751899775 0.126E-03 0.3026142943 0.0110431758 7452.1543 + 335 -154.1751915345 0.126E-03 0.3026278064 0.0110433212 7481.2945 + 339 -154.1751847476 0.125E-03 0.3025852208 0.0110421769 7483.7652 + 342 -154.1751880892 0.124E-03 0.3025988613 0.0110429261 7508.2861 + 343 -154.1751983167 0.124E-03 0.3026602693 0.0110446681 7567.2181 + 350 -154.1751861142 0.122E-03 0.3026197051 0.0110417383 7583.6221 + 357 -154.1751716292 0.120E-03 0.3025407493 0.0110392108 7616.3273 + 362 -154.1751712617 0.120E-03 0.3025339989 0.0110393111 7652.5281 + 369 -154.1751577593 0.118E-03 0.3024839356 0.0110360283 7692.4376 + 371 -154.1751597643 0.118E-03 0.3024906783 0.0110364981 7699.5211 + 374 -154.1751691869 0.117E-03 0.3025448413 0.0110382153 7718.5306 + 375 -154.1751660374 0.117E-03 0.3025355079 0.0110374394 7728.7911 + 381 -154.1751811715 0.116E-03 0.3026217322 0.0110402276 7775.5412 + 385 -154.1751845773 0.115E-03 0.3026481109 0.0110406261 7810.2201 + 389 -154.1751934821 0.114E-03 0.3027021072 0.0110421369 7811.8672 + 390 -154.1751855673 0.113E-03 0.3026685320 0.0110403962 7829.7959 + 394 -154.1751794404 0.112E-03 0.3026483198 0.0110387834 7845.6592 + 395 -154.1751786057 0.112E-03 0.3026497617 0.0110384321 7889.0067 + 403 -154.1751787790 0.111E-03 0.3026350769 0.0110388508 7890.1961 + 406 -154.1751734224 0.111E-03 0.3026085031 0.0110377496 7907.8385 + 411 -154.1751612234 0.110E-03 0.3025483277 0.0110352562 7909.1643 + 417 -154.1751738227 0.109E-03 0.3026019341 0.0110381645 7920.7458 + 418 -154.1751716210 0.109E-03 0.3025884531 0.0110377610 7939.0873 + 420 -154.1751664193 0.108E-03 0.3025691460 0.0110365340 7963.5420 +========== ================= =========== =============== =============== ================= + n_d = 22686140 + Using pt2-matching weight in selection + # PT2 weight 1.063887 0.9399495 + # Total weight 1.106986 0.9399495 + +.. >>>>> [ RES MEM : 20.792118 GB ] [ VIRT MEM : 23.228584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46356.724691 s ] [ CPU TIME: 3224210.879380 s ] <<<<< .. + +* Number of generators 15848062 + +.. >>>>> [ RES MEM : 20.792118 GB ] [ VIRT MEM : 23.228584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46356.759859 s ] [ CPU TIME: 3224210.914409 s ] <<<<< .. + +* Number of selectors 15848062 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.052221 0.9503710 + # Total weight 1.094847 0.9503710 +* Correlation ratio 0.9035180971751022 + +Summary at N_det = 16041524 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13194458 -154.11865655 +# Excit. (au) 0.00000000 0.01328802 +# Excit. (eV) 0.00000000 0.36158571 +# PT2 -0.05697211 0.00010927 -0.05650987 0.00010823 +# rPT2 -0.05634513 0.00010806 -0.05589300 0.00010705 +# +# E+PT2 -154.18891669 0.00010927 -154.17516642 0.00010823 +# E+rPT2 -154.18828971 0.00010806 -154.17454955 0.00010705 +# Excit. (au) 0.00000000 0.00015452 0.01375027 0.00015380 +# Excit. (eV) 0.00000000 0.00420482 0.37416400 0.00418501 +# ============ ============================= ============================= + + N_det = 16041524 + N_states = 2 + N_sop = 690939 + + * State 1 + < S^2 > = 6.022684207776692E-012 + E = -154.131944576118 + Variance = 0.305266210335949 + PT norm = 0.105486930074710 + PT2 = -5.697211130458410E-002 + rPT2 = -5.634513128351519E-002 + E+PT2 = -154.188916687423 +/- 1.092651137341740E-004 + E+rPT2 = -154.188289707402 +/- 1.080626474442221E-004 + + * State 2 + < S^2 > = 4.704017733211578E-012 + E = -154.118656551263 + Variance = 0.302569145951335 + PT norm = 0.105054909548126 + PT2 = -5.650986805505681E-002 + rPT2 = -5.589300302567476E-002 + E+PT2 = -154.175166419318 +/- 1.082329754830369E-004 + E+rPT2 = -154.174549554288 +/- 1.070514979836309E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.328802485562619E-002 0.361585714926004 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.375026810515348E-002 0.374163999333658 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.374015311344579E-002 0.373888756282276 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.526293004171 + Vee = 148.930204053674 + Vecp = 0.000000000000000E+000 + T = 154.014324767334 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.317551410986 + Vee = 148.829433678440 + Vecp = 0.000000000000000E+000 + T = 153.919641574238 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0629 -154.19891958 + -0.0689 -154.19560226 + -0.0751 -154.19725226 + -0.0836 -154.19728167 + -0.0923 -154.19768793 + -0.0987 -154.20150434 + -0.1241 -154.20259431 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0625 -154.18552791 0.01339167 0.36440606 + -0.0681 -154.18308730 0.01251496 0.34054953 + -0.0741 -154.18240700 0.01484527 0.40396045 + -0.0823 -154.18132488 0.01595679 0.43420644 + -0.0931 -154.18040421 0.01728372 0.47031416 + -0.1204 -154.17647943 0.02502491 0.68096274 + -0.1542 -154.17611428 0.02648003 0.72055861 + =========== =================== =================== =================== + +* Number of unique beta determinants 2179387 +* Number of unique alpha determinants 2179387 + +.. >>>>> [ RES MEM : 26.152061 GB ] [ VIRT MEM : 32.516499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52416.153229 s ] [ CPU TIME: 3643948.898124 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 38627074 +* Number of threads for diagonalization 72 +* Memory(Gb) 57.66572682559490 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1315722829 0.000172 0.248E-02 -154.1181838997 0.000214 0.250E-02 + 2 -154.1420886394 0.000011 0.416E-03 -154.1287798426 0.000012 0.460E-03 + 3 -154.1424698957 0.000002 0.394E-04 -154.1291666141 0.000002 0.344E-04 + 4 -154.1425360676 0.000000 0.409E-05 -154.1292330623 0.000000 0.303E-05 + 5 -154.1425454449 0.000000 0.104E-05 -154.1292411566 0.000000 0.598E-06 + 6 -154.1425476648 0.000000 0.220E-06 -154.1292427687 0.000000 0.119E-06 + 7 -154.1425482573 0.000000 0.653E-07 -154.1292431136 0.000000 0.312E-07 + 8 -154.1425484361 0.000000 0.177E-07 -154.1292432009 0.000000 0.760E-08 + 9 -154.1425484889 0.000000 0.459E-08 -154.1292432234 0.000000 0.200E-08 + 10 -154.1425485038 0.000000 0.138E-08 -154.1292432292 0.000000 0.600E-09 + 11 -154.1425485079 0.000000 0.370E-09 -154.1292432308 0.000000 0.163E-09 + 12 -154.1425485089 0.000000 0.966E-10 -154.1292432312 0.000000 0.412E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.012486 GB ] [ VIRT MEM : 76.838291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125857.645186 s ] [ CPU TIME: 8711379.542684 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.858093 GB ] [ VIRT MEM : 32.228409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125861.973812 s ] [ CPU TIME: 8711388.419179 s ] <<<<< .. + +* Energy of state 1 -154.1425485089141 +* S^2 of state 1 0.3758971021941961E-10 +* Energy of state 2 -154.1292432312373 +* S^2 of state 2 0.1816487612022848E-10 +* Saved determinants 38627074 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.052221 0.9503710 + # Total weight 1.095013 0.9503710 + +.. >>>>> [ RES MEM : 25.439545 GB ] [ VIRT MEM : 27.760727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126460.211858 s ] [ CPU TIME: 8717531.212393 s ] <<<<< .. + +* Number of generators 38176864 + +.. >>>>> [ RES MEM : 25.439545 GB ] [ VIRT MEM : 27.760727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126460.297935 s ] [ CPU TIME: 8717537.396716 s ] <<<<< .. + +* Number of selectors 38176864 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1425485089141 +* PT2 Energy denominator -154.1292432312373 + +.. >>>>> [ RES MEM : 38.540646 GB ] [ VIRT MEM : 40.884109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126497.692332 s ] [ CPU TIME: 8718867.714589 s ] <<<<< .. + +* Number of generators 37948167 + +.. >>>>> [ RES MEM : 38.540646 GB ] [ VIRT MEM : 40.884109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126497.774266 s ] [ CPU TIME: 8718867.796273 s ] <<<<< .. + +* Number of selectors 37948167 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 38296669 +* Number of fragmented tasks 10074 +* Number of threads for PT2 72 +* Memory (Gb) 37.37699216637760 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1898839400 0.438E-03 0.2603378624 0.0090201690 1861.4570 + 4 -154.1880666226 0.205E-02 0.2505242178 0.0086717998 2420.5750 + 5 -154.1875260261 0.170E-02 0.2481963508 0.0085480275 2732.9939 + 6 -154.1883571634 0.162E-02 0.2526689662 0.0087052669 2950.6454 + 7 -154.1886605412 0.140E-02 0.2547400958 0.0087453498 3261.2032 + 8 -154.1888749059 0.128E-02 0.2565521066 0.0087620065 3552.2775 + 9 -154.1892439681 0.116E-02 0.2581778801 0.0088392548 3951.0578 + 11 -154.1891360792 0.976E-03 0.2571251560 0.0088296460 4002.8580 + 12 -154.1891544728 0.864E-03 0.2572402291 0.0088337255 4239.6457 + 14 -154.1892950109 0.764E-03 0.2579362563 0.0088660745 4502.9866 + 15 -154.1893028747 0.716E-03 0.2582262433 0.0088615884 4633.3483 + 17 -154.1894488739 0.662E-03 0.2590004824 0.0088892547 4697.3510 + 18 -154.1893620489 0.648E-03 0.2586110502 0.0088711530 4929.6695 + 19 -154.1895623660 0.645E-03 0.2597639236 0.0089044502 5054.2856 + 20 -154.1895949285 0.602E-03 0.2600226697 0.0089066878 5326.2597 + 21 -154.1895918825 0.572E-03 0.2602631305 0.0088982332 5340.4376 + 22 -154.1895734577 0.545E-03 0.2600610233 0.0088964816 5475.9605 + 23 -154.1895258608 0.514E-03 0.2597729347 0.0088897002 5586.6652 + 24 -154.1896687825 0.512E-03 0.2607569079 0.0089092058 5840.0631 + 26 -154.1901484145 0.578E-03 0.2632491623 0.0090045595 5852.1840 + 27 -154.1902315475 0.563E-03 0.2637306032 0.0090189365 6004.4669 + 28 -154.1901814700 0.544E-03 0.2633956024 0.0090114373 6352.3825 + 29 -154.1902076555 0.532E-03 0.2635981291 0.0090149357 6428.9638 + 30 -154.1901236820 0.521E-03 0.2630402184 0.0090018595 6641.8769 + 32 -154.1901073521 0.489E-03 0.2627168670 0.0090063584 6873.8301 + 34 -154.1901185803 0.462E-03 0.2628776789 0.0090045622 7089.7957 + 35 -154.1901360029 0.450E-03 0.2629530079 0.0090081848 7123.0615 + 36 -154.1901446856 0.437E-03 0.2629545260 0.0090110386 7189.0603 + 37 -154.1901948493 0.428E-03 0.2632635997 0.0090189269 7301.4249 + 38 -154.1901791880 0.418E-03 0.2631926726 0.0090152116 7383.2628 + 39 -154.1902726794 0.418E-03 0.2637677692 0.0090305149 7485.5369 + 41 -154.1901944908 0.401E-03 0.2633958798 0.0090136859 7755.7984 + 42 -154.1902030001 0.399E-03 0.2634142140 0.0090163591 7849.0781 + 43 -154.1902430058 0.392E-03 0.2637396688 0.0090202227 7975.0361 + 45 -154.1901665081 0.379E-03 0.2634043090 0.0090037850 8007.6118 + 46 -154.1901432784 0.371E-03 0.2632783133 0.0089998093 8146.5339 + 47 -154.1900601850 0.373E-03 0.2628527126 0.0089832462 8320.2101 + 49 -154.1901419113 0.392E-03 0.2632557345 0.0089995251 8386.1634 + 50 -154.1901747515 0.385E-03 0.2634443345 0.0090046298 8588.6381 + 53 -154.1902419308 0.368E-03 0.2638267534 0.0090173559 8676.9654 + 55 -154.1901813238 0.358E-03 0.2636047376 0.0090031334 8678.8974 + 56 -154.1902034301 0.352E-03 0.2637482693 0.0090063415 8720.1083 + 58 -154.1901932371 0.340E-03 0.2636920633 0.0090039446 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+ +.. >>>>> [ RES MEM : 41.151833 GB ] [ VIRT MEM : 46.723114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145351.773402 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 37943605 + +.. >>>>> [ RES MEM : 41.151833 GB ] [ VIRT MEM : 46.723114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145351.857010 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 37943605 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 38246995 +* Number of fragmented tasks 8460 +* Number of threads for PT2 72 +* Memory (Gb) 37.37676664572209 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0088881837 15618.3502 + 381 -154.1762109001 0.128E-03 0.2595554024 0.0088875295 15634.0878 + 382 -154.1762098945 0.128E-03 0.2595420504 0.0088875771 15642.9140 + 383 -154.1762134772 0.128E-03 0.2595662765 0.0088880960 15652.7763 + 385 -154.1762154753 0.127E-03 0.2595835364 0.0088882465 15699.4085 + 387 -154.1762127016 0.127E-03 0.2595764690 0.0088874847 15716.4809 + 389 -154.1761957053 0.127E-03 0.2594777397 0.0088844476 15732.1458 + 390 -154.1761960062 0.127E-03 0.2594794338 0.0088844778 15741.1041 + 392 -154.1761937464 0.126E-03 0.2594717692 0.0088839135 15760.7370 + 394 -154.1762088373 0.126E-03 0.2595426349 0.0088870502 15785.1146 + 395 -154.1762112107 0.126E-03 0.2595515783 0.0088875827 15805.4721 + 398 -154.1762154616 0.125E-03 0.2595824280 0.0088881724 15854.7977 + 402 -154.1762353801 0.124E-03 0.2596808332 0.0088921693 15943.6758 + 406 -154.1762521208 0.124E-03 0.2597939735 0.0088945720 15955.1701 + 409 -154.1762745305 0.124E-03 0.2599148392 0.0088988622 16009.8039 + 411 -154.1762845914 0.124E-03 0.2599730811 0.0089006192 16045.5241 + 414 -154.1762806252 0.124E-03 0.2599515333 0.0088998451 16056.5521 + 418 -154.1762991107 0.124E-03 0.2600482518 0.0089033146 16105.3881 + 421 -154.1763053174 0.123E-03 0.2600699719 0.0089047725 16198.7627 + 432 -154.1762687588 0.121E-03 0.2598519409 0.0088986345 16240.6627 + 437 -154.1762771853 0.121E-03 0.2599017567 0.0089002160 16276.2014 + 441 -154.1762797075 0.120E-03 0.2599071279 0.0089008940 16305.0304 + 442 -154.1762809094 0.120E-03 0.2599105188 0.0089012363 16314.4380 + 445 -154.1762739505 0.120E-03 0.2598787501 0.0088997416 16337.2088 + 446 -154.1762750067 0.119E-03 0.2598876433 0.0088998071 16357.4658 + 448 -154.1762673491 0.119E-03 0.2598463244 0.0088982891 16390.5384 + 450 -154.1762661297 0.118E-03 0.2598444271 0.0088979809 16403.4073 + 452 -154.1762609823 0.118E-03 0.2598204987 0.0088968960 16459.5466 + 455 -154.1762560377 0.118E-03 0.2597890526 0.0088961609 16480.2821 + 460 -154.1762865434 0.118E-03 0.2599627175 0.0089016884 16519.7189 + 463 -154.1762721128 0.118E-03 0.2598810714 0.0088990853 16538.3857 + 467 -154.1762934523 0.118E-03 0.2599955436 0.0089031486 16545.5467 + 469 -154.1762964518 0.117E-03 0.2600134078 0.0089036323 16556.6353 + 474 -154.1762853667 0.117E-03 0.2599530992 0.0089015764 16580.8917 + 475 -154.1762783240 0.117E-03 0.2599059122 0.0089005185 16628.8500 + 477 -154.1762751769 0.116E-03 0.2598848122 0.0089000740 16656.0827 + 479 -154.1762832020 0.116E-03 0.2599405125 0.0089013285 16692.2797 + 483 -154.1762797355 0.115E-03 0.2599109815 0.0089009610 16705.5344 + 487 -154.1762573530 0.115E-03 0.2597776401 0.0088971038 16714.5100 + 488 -154.1762489922 0.114E-03 0.2597132580 0.0088961263 16719.9579 + 489 -154.1762604189 0.115E-03 0.2597777170 0.0088981777 16810.5458 + 493 -154.1762750180 0.114E-03 0.2598603299 0.0089008811 16824.1708 + 494 -154.1762762794 0.114E-03 0.2598651822 0.0089011258 16826.1653 + 496 -154.1762819534 0.114E-03 0.2598977206 0.0089021015 16929.7313 + 508 -154.1762740400 0.111E-03 0.2598694102 0.0089001841 16933.1817 + 517 -154.1762785299 0.111E-03 0.2598825275 0.0089012215 16959.3387 + 519 -154.1762703003 0.111E-03 0.2598313723 0.0088998550 16977.0717 + 521 -154.1762801304 0.110E-03 0.2598848555 0.0089016983 17022.6759 + 531 -154.1762907482 0.109E-03 0.2599613931 0.0089031982 17132.0729 + 539 -154.1762812020 0.108E-03 0.2598992216 0.0089018038 17165.9894 + 542 -154.1762699379 0.108E-03 0.2598380693 0.0088996378 17173.5840 + 547 -154.1762640515 0.107E-03 0.2598118699 0.0088983727 17346.0804 + 565 -154.1762514702 0.105E-03 0.2597610719 0.0088954918 17353.2640 + 568 -154.1762583907 0.106E-03 0.2598006490 0.0088967516 17496.5071 + 570 -154.1762558269 0.105E-03 0.2597846599 0.0088963531 17521.7853 + 576 -154.1762430790 0.105E-03 0.2597138566 0.0088940906 17524.4298 + 579 -154.1762513650 0.104E-03 0.2597704470 0.0088952957 17531.7372 + 583 -154.1762544062 0.104E-03 0.2597936359 0.0088956720 17565.5488 + 584 -154.1762624649 0.104E-03 0.2598455099 0.0088969717 17632.9478 + 587 -154.1762717252 0.105E-03 0.2598907931 0.0088988341 17643.6340 + 592 -154.1762753938 0.104E-03 0.2599074353 0.0088995748 17685.3658 + 595 -154.1762680991 0.104E-03 0.2598640681 0.0088982670 17699.9113 + 602 -154.1762572776 0.103E-03 0.2598057634 0.0088962122 17718.8317 + 606 -154.1762552294 0.103E-03 0.2597831420 0.0088960545 17732.7768 + 607 -154.1762562435 0.103E-03 0.2597904261 0.0088961878 17767.2500 + 608 -154.1762619817 0.103E-03 0.2598230537 0.0088972365 17778.7558 + 612 -154.1762540721 0.102E-03 0.2597753670 0.0088958743 17810.7994 + 616 -154.1762510803 0.102E-03 0.2597568806 0.0088953507 17837.3865 + 619 -154.1762499176 0.101E-03 0.2597489725 0.0088951646 17857.4451 + 622 -154.1762417735 0.101E-03 0.2597066947 0.0088935861 17879.2669 + 623 -154.1762374217 0.101E-03 0.2596807177 0.0088928138 17887.0157 + 624 -154.1762323581 0.101E-03 0.2596526521 0.0088918717 17900.4653 + 625 -154.1762343589 0.101E-03 0.2596545967 0.0088925133 17965.8530 + 634 -154.1762249964 0.999E-04 0.2596097289 0.0088906078 17968.1898 + 638 -154.1762400994 0.100E-03 0.2596880666 0.0088934908 18013.1873 + 640 -154.1762507614 0.100E-03 0.2597450094 0.0088955163 18018.6208 + 642 -154.1762546850 0.100E-03 0.2597693956 0.0088961760 18023.4171 + 645 -154.1762461504 0.999E-04 0.2597236041 0.0088945848 18041.1339 + 646 -154.1762479855 0.998E-04 0.2597335475 0.0088950146 18096.1308 + 651 -154.1762447888 0.994E-04 0.2597122554 0.0088945410 18101.0461 + 661 -154.1762585878 0.987E-04 0.2597711247 0.0088976993 18126.4768 + 663 -154.1762585189 0.984E-04 0.2597714747 0.0088976274 18130.0408 + 666 -154.1762467586 0.982E-04 0.2597088195 0.0088953933 18136.9857 + 669 -154.1762451105 0.982E-04 0.2596946424 0.0088952740 18187.2638 + 672 -154.1762392693 0.979E-04 0.2596620672 0.0088941886 18198.0150 + 678 -154.1762405946 0.972E-04 0.2596701640 0.0088943972 18222.2679 + 679 -154.1762427814 0.970E-04 0.2596818338 0.0088948016 18228.1558 + 680 -154.1762517732 0.973E-04 0.2597271596 0.0088966069 18230.5487 + 683 -154.1762502505 0.972E-04 0.2597235937 0.0088962049 18262.5559 + 684 -154.1762451821 0.972E-04 0.2596925808 0.0088953321 18292.4849 + 685 -154.1762519187 0.973E-04 0.2597268721 0.0088966933 18316.5450 + 694 -154.1762549321 0.967E-04 0.2597391410 0.0088974149 18385.2907 + 706 -154.1762377006 0.953E-04 0.2596451479 0.0088941075 18387.4090 + 709 -154.1762290261 0.950E-04 0.2595945177 0.0088925419 18428.3898 + 713 -154.1762375729 0.946E-04 0.2596323082 0.0088944272 18461.8849 + 720 -154.1762377737 0.942E-04 0.2596264540 0.0088947591 18470.7342 + 722 -154.1762369062 0.940E-04 0.2596195414 0.0088946590 18485.3598 + 723 -154.1762377293 0.938E-04 0.2596283851 0.0088946683 18586.7919 + 731 -154.1762169403 0.934E-04 0.2595078664 0.0088910186 18587.8267 +========== ================= =========== =============== =============== ================= + n_d = 54626931 + Using pt2-matching weight in selection + # PT2 weight 1.052221 0.9503710 + # Total weight 1.095013 0.9503710 + +.. >>>>> [ RES MEM : 35.542831 GB ] [ VIRT MEM : 37.836018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164115.354075 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 38176864 + +.. >>>>> [ RES MEM : 35.542831 GB ] [ VIRT MEM : 37.836018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164115.436442 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 38176864 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.059549 0.9437975 + # Total weight 1.102640 0.9437975 +* Correlation ratio 0.9192783009681942 + +Summary at N_det = 38627074 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14254851 -154.12924323 +# Excit. (au) 0.00000000 0.01330528 +# Excit. (eV) 0.00000000 0.36205519 +# PT2 -0.04769062 0.00009383 -0.04696088 0.00009212 +# rPT2 -0.04726416 0.00009299 -0.04654714 0.00009131 +# +# E+PT2 -154.19023913 0.00009383 -154.17620411 0.00009212 +# E+rPT2 -154.18981267 0.00009299 -154.17579037 0.00009131 +# Excit. (au) 0.00000000 0.00013269 0.01403502 0.00013149 +# Excit. (eV) 0.00000000 0.00361068 0.38191240 0.00357808 +# ============ ============================= ============================= + + N_det = 38627074 + N_states = 2 + N_sop = 1672701 + + * State 1 + < S^2 > = 3.758971021941961E-011 + E = -154.142548508914 + Variance = 0.263683301090032 + PT norm = 9.498909562782412E-002 + PT2 = -4.769061817182528E-002 + rPT2 = -4.726415707196312E-002 + E+PT2 = -154.190239127086 +/- 9.382607862390607E-005 + E+rPT2 = -154.189812665986 +/- 9.298706302252425E-005 + + * State 2 + < S^2 > = 1.816487612022848E-011 + E = -154.129243231237 + Variance = 0.259437762833787 + PT norm = 9.427917200384044E-002 + PT2 = -4.696087945725323E-002 + rPT2 = -4.654714228439422E-002 + E+PT2 = -154.176204110695 +/- 9.212395728842729E-005 + E+rPT2 = -154.175790373522 +/- 9.131232202772498E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.330527767683520E-002 0.362055188287104 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 1.403501639140726E-002 0.381912397893842 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.402229246440356E-002 0.381566162069310 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.544465364464 + Vee = 148.913017449838 + Vecp = 0.000000000000000E+000 + T = 154.039079798667 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.325378849680 + Vee = 148.805269930943 + Vecp = 0.000000000000000E+000 + T = 153.941046080455 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0563 -154.19773928 + -0.0629 -154.19814945 + -0.0689 -154.19689147 + -0.0751 -154.19743079 + -0.0836 -154.19740050 + -0.0923 -154.19764251 + -0.0987 -154.20034837 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0559 -154.18197028 0.01576899 0.42909631 + -0.0625 -154.18318724 0.01496221 0.40714266 + -0.0681 -154.18275664 0.01413483 0.38462850 + -0.0741 -154.18249333 0.01493747 0.40646936 + -0.0823 -154.18183585 0.01556464 0.42353565 + -0.0931 -154.18108164 0.01656087 0.45064436 + -0.1204 -154.17777890 0.02256948 0.61414699 + =========== =================== =================== =================== + +* Number of unique beta determinants 4131679 +* Number of unique alpha determinants 4131679 + +.. >>>>> [ RES MEM : 53.348415 GB ] [ VIRT MEM : 63.366726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198335.880776 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 92650114 +* Number of threads for diagonalization 72 +* Memory(Gb) 114.3696789443493 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1403114656 0.001241 0.336E-02 -154.1267114943 0.001537 0.349E-02 + 2 -154.1536600781 0.000109 0.581E-03 -154.1398346730 0.000154 0.600E-03 + 3 -154.1543379449 0.000022 0.669E-04 -154.1405580835 0.000036 0.675E-04 + 4 -154.1544512940 0.000006 0.906E-05 -154.1406760981 0.000011 0.776E-05 + 5 -154.1544719609 0.000002 0.214E-05 -154.1406962290 0.000003 0.154E-05 + 6 -154.1544774067 0.000000 0.606E-06 -154.1407006660 0.000001 0.403E-06 + 7 -154.1544790729 0.000000 0.181E-06 -154.1407017978 0.000000 0.113E-06 + 8 -154.1544795739 0.000000 0.524E-07 -154.1407020960 0.000000 0.329E-07 + 9 -154.1544797261 0.000000 0.140E-07 -154.1407021814 0.000000 0.873E-08 + 10 -154.1544797713 0.000000 0.428E-08 -154.1407022057 0.000000 0.248E-08 + 11 -154.1544797846 0.000000 0.133E-08 -154.1407022125 0.000000 0.672E-09 + 1 -154.1544797846 0.000000 0.133E-08 -154.1407022125 0.000000 0.672E-09 + 2 -154.1544797877 0.000000 0.617E-09 -154.1407022140 0.000000 0.274E-09 + 3 -154.1544797894 0.000000 0.205E-09 -154.1407022147 0.000000 0.835E-10 + 4 -154.1544797901 0.000000 0.686E-10 -154.1407022150 0.000000 0.276E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 138.954121 GB ] [ VIRT MEM : 148.963909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 709191.718344 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 52.667046 GB ] [ VIRT MEM : 62.676292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 709200.788825 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1544797900976 +* S^2 of state 1 0.2500184693931571E-10 +* Energy of state 2 -154.1407022149516 +* S^2 of state 2 0.7515925171994692E-10 +* Saved determinants 92650114 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.059549 0.9437975 + # Total weight 1.105280 0.9437975 + +.. >>>>> [ RES MEM : 51.749641 GB ] [ VIRT MEM : 54.096790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710630.677788 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 91575962 + +.. >>>>> [ RES MEM : 51.749641 GB ] [ VIRT MEM : 54.096790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710630.882697 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 91575962 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1544797900976 +* PT2 Energy denominator -154.1407022149516 + +.. >>>>> [ RES MEM : 82.871140 GB ] [ VIRT MEM : 85.284615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710724.926938 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 91006621 + +.. >>>>> [ RES MEM : 82.871140 GB ] [ VIRT MEM : 85.284615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710725.121184 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 91006621 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 91367761 +* Number of fragmented tasks 10695 +* Number of threads for PT2 72 +* Memory (Gb) 51.38442017387599 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1917233527 0.296E-02 0.2145800259 0.0067556559 3785.0240 + 4 -154.1930026713 0.244E-02 0.2218488722 0.0069832560 4676.5860 + 5 -154.1927557696 0.187E-02 0.2196356615 0.0069638333 5209.2857 + 6 -154.1928583622 0.148E-02 0.2197350308 0.0069909239 5933.0575 + 7 -154.1935882821 0.145E-02 0.2242205103 0.0071094026 6384.3035 + 8 -154.1932477706 0.130E-02 0.2223792560 0.0070496817 7040.8867 + 9 -154.1931428690 0.116E-02 0.2221168449 0.0070232012 7830.9114 + 10 -154.1929032371 0.108E-02 0.2207347451 0.0069828970 8079.7190 + 11 -154.1928706922 0.975E-03 0.2206624228 0.0069745991 8094.9732 + 12 -154.1929715800 0.874E-03 0.2215477630 0.0069839467 8551.7551 + 13 -154.1929513129 0.803E-03 0.2213550696 0.0069833800 8761.7267 + 14 -154.1924554359 0.910E-03 0.2184186891 0.0068971196 9222.8050 + 15 -154.1924403239 0.847E-03 0.2184278526 0.0068906576 9513.8835 + 16 -154.1927533299 0.853E-03 0.2204660837 0.0069389212 9630.7460 + 17 -154.1928023785 0.821E-03 0.2205838964 0.0069505440 9733.0475 + 18 -154.1927864048 0.773E-03 0.2204323437 0.0069482641 9973.6069 + 19 -154.1927608985 0.731E-03 0.2201698066 0.0069489528 10433.5315 + 20 -154.1928046106 0.692E-03 0.2204777998 0.0069570350 10937.9165 + 21 -154.1927923542 0.658E-03 0.2204336008 0.0069541151 11090.8234 + 22 -154.1925556249 0.671E-03 0.2190365928 0.0069136065 11203.1338 + 23 -154.1925850614 0.642E-03 0.2190998730 0.0069229482 11391.6989 + 24 -154.1924412879 0.617E-03 0.2183276792 0.0068957271 11643.0816 + 25 -154.1923887261 0.594E-03 0.2179598613 0.0068881926 11730.2490 + 26 -154.1923602714 0.571E-03 0.2176614358 0.0068877681 11862.5690 + 27 -154.1924864719 0.563E-03 0.2184565742 0.0069086320 12307.9290 + 28 -154.1924096322 0.548E-03 0.2180137554 0.0068947109 12674.6447 + 29 -154.1923694212 0.530E-03 0.2176572343 0.0068908563 13097.7268 + 30 -154.1922865042 0.519E-03 0.2170940155 0.0068781865 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42856.3852 + 912 -154.1921870110 0.855E-04 0.2172088679 0.0068411094 42870.9655 + 917 -154.1921923251 0.853E-04 0.2172366655 0.0068421327 42879.0441 + 918 -154.1921935467 0.852E-04 0.2172415994 0.0068423956 42904.2560 + 919 -154.1921963279 0.852E-04 0.2172615892 0.0068427807 42936.4452 + 921 -154.1922033962 0.851E-04 0.2172970935 0.0068442003 42968.4572 + 926 -154.1921969844 0.841E-04 0.2172661788 0.0068429053 42987.9254 + 927 -154.1922021504 0.841E-04 0.2172948632 0.0068438552 43058.4832 + 930 -154.1921977741 0.840E-04 0.2172691560 0.0068430754 43061.8981 + 933 -154.1921989726 0.839E-04 0.2172766392 0.0068432939 43079.3319 + 936 -154.1921971167 0.836E-04 0.2172678615 0.0068429186 43100.0924 + 937 -154.1921991932 0.836E-04 0.2172784729 0.0068433182 43107.5750 + 938 -154.1922071300 0.838E-04 0.2173241608 0.0068447256 43202.4925 + 943 -154.1922118903 0.837E-04 0.2173447540 0.0068457862 43213.3610 + 945 -154.1922058333 0.837E-04 0.2173090225 0.0068447275 43261.6691 + 950 -154.1922034157 0.836E-04 0.2172981588 0.0068442274 43268.3239 + 951 -154.1921990395 0.837E-04 0.2172741938 0.0068434213 43341.8811 + 955 -154.1921979463 0.834E-04 0.2172816106 0.0068429153 43372.2426 + 958 -154.1921915324 0.832E-04 0.2172434621 0.0068417994 43381.7141 + 959 -154.1921962815 0.832E-04 0.2172708692 0.0068426363 43483.1731 + 962 -154.1922023571 0.831E-04 0.2173019789 0.0068438002 43487.9394 + 968 -154.1922012541 0.827E-04 0.2172919574 0.0068436787 43492.5413 + 971 -154.1922047260 0.825E-04 0.2173151481 0.0068442141 43500.2713 + 974 -154.1922133235 0.825E-04 0.2173575316 0.0068459353 43537.5399 + 975 -154.1922123521 0.824E-04 0.2173493773 0.0068458360 43632.3122 + 984 -154.1922023578 0.821E-04 0.2172750553 0.0068445305 43661.2886 + 986 -154.1922058574 0.820E-04 0.2172925071 0.0068452665 43703.4225 + 987 -154.1922041583 0.819E-04 0.2172860338 0.0068448850 43794.1304 + 1003 -154.1921936458 0.806E-04 0.2172114587 0.0068434293 43906.5381 + 1018 -154.1921963588 0.799E-04 0.2172278752 0.0068439021 43965.5001 + 1021 -154.1921959168 0.798E-04 0.2172216846 0.0068439170 44000.3921 + 1023 -154.1921971787 0.796E-04 0.2172267053 0.0068441905 44012.4472 + 1026 -154.1921986145 0.795E-04 0.2172366016 0.0068444146 44018.6266 + 1028 -154.1921929840 0.795E-04 0.2172063009 0.0068433699 44085.7515 + 1029 -154.1921929938 0.794E-04 0.2172072425 0.0068433548 44141.7352 + 1040 -154.1921849011 0.790E-04 0.2171570588 0.0068421087 44152.9464 + 1043 -154.1921881747 0.790E-04 0.2171776097 0.0068426503 44188.5730 + 1045 -154.1921821271 0.790E-04 0.2171384049 0.0068416929 44237.5811 + 1051 -154.1921753010 0.788E-04 0.2170930740 0.0068406578 44319.6283 + 1059 -154.1921778977 0.783E-04 0.2171150046 0.0068409864 44357.9400 + 1067 -154.1921843188 0.781E-04 0.2171647233 0.0068417738 44369.4253 + 1068 -154.1921823032 0.781E-04 0.2171531899 0.0068414035 44375.9540 + 1070 -154.1921801543 0.779E-04 0.2171362293 0.0068411368 44433.9291 + 1071 -154.1921803627 0.779E-04 0.2171372065 0.0068411643 44438.9764 + 1072 -154.1921793258 0.778E-04 0.2171310518 0.0068409818 44494.9442 + 1074 -154.1921751272 0.777E-04 0.2171070053 0.0068402299 44647.0875 + 1097 -154.1921777498 0.766E-04 0.2171266806 0.0068404885 44864.8360 + 1110 -154.1921776380 0.761E-04 0.2171266130 0.0068404566 44870.1901 + 1112 -154.1921793968 0.760E-04 0.2171388081 0.0068407289 44901.0862 + 1116 -154.1921810230 0.758E-04 0.2171477980 0.0068410248 44924.9572 + 1117 -154.1921834691 0.758E-04 0.2171625127 0.0068414423 45046.6600 + 1119 -154.1921804469 0.757E-04 0.2171424825 0.0068409647 45048.7091 + 1123 -154.1921705944 0.756E-04 0.2170868631 0.0068391707 45076.4146 + 1126 -154.1921727770 0.755E-04 0.2170987983 0.0068395743 45090.4052 + 1127 -154.1921716284 0.755E-04 0.2170950129 0.0068393025 45094.0703 + 1138 -154.1921784596 0.750E-04 0.2171367721 0.0068403979 45143.7110 + 1139 -154.1921783125 0.750E-04 0.2171354164 0.0068403591 45384.9291 + 1142 -154.1921762721 0.748E-04 0.2171244907 0.0068399546 45386.3867 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 79.687096 GB ] [ VIRT MEM : 89.968815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 756498.721672 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 90976436 + +.. >>>>> [ RES MEM : 79.687096 GB ] [ VIRT MEM : 89.968815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 756498.920053 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 90976436 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 91291620 +* Number of fragmented tasks 8953 +* Number of threads for PT2 72 +* Memory (Gb) 51.38292799040675 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +Program exited with code 255. +Wall time: 210:14:08 + diff --git a/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.scf.out new file mode 100644 index 0000000..21bd128 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/double/CBD_D4h.scf.out @@ -0,0 +1,380 @@ +Date: 17/03/2021 09:01:51 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.54:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000986 s ] [ CPU TIME: 0.057289 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003860 s ] [ CPU TIME: 0.058106 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006587 s ] [ CPU TIME: 0.058873 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009356 s ] [ CPU TIME: 0.059695 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009860 s ] [ CPU TIME: 0.060074 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034334 s ] [ CPU TIME: 0.125602 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045612 s ] [ CPU TIME: 0.735945 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051212 s ] [ CPU TIME: 1.028117 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055549 s ] [ CPU TIME: 1.276826 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069702 s ] [ CPU TIME: 2.127789 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073624 s ] [ CPU TIME: 2.363099 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076189 s ] [ CPU TIME: 2.517281 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078982 s ] [ CPU TIME: 2.685439 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081140 s ] [ CPU TIME: 2.814832 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087566 s ] [ CPU TIME: 3.211079 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096356 s ] [ CPU TIME: 3.754445 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097591 s ] [ CPU TIME: 3.831490 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160297 s ] [ CPU TIME: 7.715879 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160907 s ] [ CPU TIME: 7.754971 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161475 s ] [ CPU TIME: 7.791314 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025806 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164448 s ] [ CPU TIME: 7.978470 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026588 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167054 s ] [ CPU TIME: 8.144469 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026588 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167712 s ] [ CPU TIME: 8.186723 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 413.615542000000 s + wall time : 7.16981291770935 s ( x 57.6884706403391 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.294621 GB ] [ VIRT MEM : 5.514229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.477860 s ] [ CPU TIME: 431.695501 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.298466 GB ] [ VIRT MEM : 5.641777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.486064 s ] [ CPU TIME: 432.265210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.298466 GB ] [ VIRT MEM : 5.641777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.486430 s ] [ CPU TIME: 432.291670 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.304089 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.639534 s ] [ CPU TIME: 441.768271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.304089 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.639807 s ] [ CPU TIME: 441.788380 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309452 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.733574 s ] [ CPU TIME: 448.493626 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309490 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.736978 s ] [ CPU TIME: 448.738039 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.738746 s ] [ CPU TIME: 448.864762 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.739449 s ] [ CPU TIME: 448.914521 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.641960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.740052 s ] [ CPU TIME: 448.957210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.309574 GB ] [ VIRT MEM : 5.646103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.740413 s ] [ CPU TIME: 448.983186 s ] <<<<< .. + + Energy of the guess = -142.325816850082 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1 + 2 -153.4292256510 -1.6309056345 0.1957574310 0.0000000000 2 + 3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3 + 4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4 + 5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5 + 6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6 + 7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7 + 8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8 + 9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0 + 10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1 + 11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0 + 12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1 + 13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0 + 14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1 + 15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0 + 16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.314011 GB ] [ VIRT MEM : 5.646332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.850784 s ] [ CPU TIME: 783.863712 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3277521967 + 2 -11.3277103498 + 3 -11.1971569516 + 4 -11.1971180913 + 5 -1.1828747245 + 6 -0.9053673607 + 7 -0.8590355086 + 8 -0.7533710113 + 9 -0.6671485747 + 10 -0.5573041824 + 11 -0.5427708019 + 12 -0.4995805016 + 13 -0.4801212064 + 14 -0.2229855399 + 15 0.0209000953 + 16 0.0361880767 + 17 0.0390619643 + 18 0.0469614629 + 19 0.0585325171 + 20 0.1176808891 + 21 0.1226705671 + 22 0.1305973384 + 23 0.1328276187 + 24 0.1400389387 + 25 0.1518236493 + 26 0.1532265952 + 27 0.1542488497 + 28 0.1594823594 + 29 0.1597097536 + 30 0.1760416469 + 31 0.1785517905 + 32 0.1921800213 + 33 0.2537209677 + 34 0.2601333687 + 35 0.2694866943 + 36 0.3122617205 + 37 0.3264168513 + 38 0.3356747112 + 39 0.3442573228 + 40 0.3787537312 + 41 0.3869412008 + 42 0.4000404540 + 43 0.4141318545 + 44 0.4368012471 + 45 0.4377674154 + 46 0.4398195731 + 47 0.4704325943 + 48 0.4733597160 + 49 0.4857624189 + 50 0.5274936168 + 51 0.5314977413 + 52 0.5478139700 + 53 0.5659241605 + 54 0.5800769752 + 55 0.5951575747 + 56 0.6258834981 + 57 0.6284464009 + 58 0.6397205196 + 59 0.6410796529 + 60 0.6560095081 + 61 0.6724331927 + 62 0.6778354433 + 63 0.6933083966 + 64 0.7073333192 + 65 0.7222289056 + 66 0.7498116388 + 67 0.7837692785 + 68 0.8405259727 + 69 0.8430778357 + 70 0.8461378106 + 71 0.8475727637 + 72 0.8765294699 + 73 0.9050655021 + 74 1.0211323837 + 75 1.0326698386 + 76 1.0417720806 + 77 1.0486912778 + 78 1.0863393712 + 79 1.0888773849 + 80 1.1100223908 + 81 1.1170740653 + 82 1.1908149335 + 83 1.2855259909 + 84 1.3052916517 + 85 1.3527430492 + 86 1.3862233108 + 87 1.4331017038 + 88 1.4722289373 + 89 1.4898444871 + 90 1.5162309286 + 91 1.5710408390 + 92 1.6202672905 + 93 1.6343663974 + 94 1.6473431491 + 95 1.7131201888 + 96 1.7149907595 + 97 1.7231292522 + 98 1.7352287778 + 99 1.7428806563 + 100 1.8386883975 + 101 1.8726706563 + 102 1.8868915429 + 103 1.8885929783 + 104 1.9242765320 + 105 2.0282278908 + 106 2.0318782895 + 107 2.0600039507 + 108 2.1298026105 + 109 2.2310258332 + 110 2.2533721510 + 111 2.2710146189 + 112 2.2962492555 + 113 2.3008413259 + 114 2.3039390469 + 115 2.3567971024 + 116 2.3812363235 + 117 2.6241546210 + 118 2.7172450600 + 119 2.7255353706 + 120 2.7585142994 + 121 2.7754424674 + 122 2.7944695193 + 123 2.8550998657 + 124 3.0269561023 + 125 3.4516456719 + 126 3.6370132866 + 127 3.6975323114 + 128 4.4380993034 +======== ================ + + +.. >>>>> [ RES MEM : 0.314327 GB ] [ VIRT MEM : 5.785053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.857308 s ] [ CPU TIME: 784.305679 s ] <<<<< .. + +* SCF energy -153.6042928164433 + +.. >>>>> [ RES MEM : 0.314384 GB ] [ VIRT MEM : 5.785053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.022792 s ] [ CPU TIME: 794.546499 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..805f01f --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.cis.out @@ -0,0 +1,351 @@ +Date: 09/02/2021 02:29:42 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.244:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031134 s ] [ CPU TIME: 0.028898 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045864 s ] [ CPU TIME: 0.029597 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100326 s ] [ CPU TIME: 2.406342 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112270 s ] [ CPU TIME: 3.038246 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112797 s ] [ CPU TIME: 3.066894 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115675 s ] [ CPU TIME: 3.219561 s ] <<<<< .. + +* mo_num 128 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164612 s ] [ CPU TIME: 5.227333 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165207 s ] [ CPU TIME: 5.267211 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190208 s ] [ CPU TIME: 6.894395 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191982 s ] [ CPU TIME: 7.011827 s ] <<<<< .. + + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025017 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.234182 s ] [ CPU TIME: 9.873796 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025494 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.259339 s ] [ CPU TIME: 11.540528 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025532 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327483 s ] [ CPU TIME: 16.235525 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025543 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352496 s ] [ CPU TIME: 17.927565 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025593 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.378493 s ] [ CPU TIME: 19.692129 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405455 s ] [ CPU TIME: 21.554139 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.406061 s ] [ CPU TIME: 21.596395 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027264 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.593812 s ] [ CPU TIME: 31.709374 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.596743 s ] [ CPU TIME: 31.902829 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027424 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.599398 s ] [ CPU TIME: 32.078239 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.027428 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.601799 s ] [ CPU TIME: 32.237198 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 435.153865000000 s + wall time : 7.51253700256348 s ( x 57.9236900732088 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.255127 GB ] [ VIRT MEM : 5.409119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.921250 s ] [ CPU TIME: 456.861105 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 17.64706 % in 6.88402700424194 s 533.041679382324 MB + 66.91177 % in 9.44789505004883 s 649.911167144775 MB + Molecular integrals provided: + Size of MO map 649.812824249268 MB + Number of MO integrals: 34031117 + cpu time : 829.623166000000 s + wall time : 15.0532190799713 s ( x 55.1126746772612 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.301295 s ] [ CPU TIME: 1363.629280 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.334020 s ] [ CPU TIME: 1363.891306 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.367659 s ] [ CPU TIME: 1365.994221 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.368542 s ] [ CPU TIME: 1366.052252 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.374116 s ] [ CPU TIME: 1366.418035 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.390050 s ] [ CPU TIME: 1367.452307 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.397849 s ] [ CPU TIME: 1367.973372 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.399292 s ] [ CPU TIME: 1368.069009 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.400606 s ] [ CPU TIME: 1368.149660 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.400896 s ] [ CPU TIME: 1368.169067 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.401190 s ] [ CPU TIME: 1368.190156 s ] <<<<< .. + +* Energy of state 1 -153.5965481609369 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.402237 s ] [ CPU TIME: 1368.261263 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.550972 GB ] [ VIRT MEM : 8.821972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.449192 s ] [ CPU TIME: 1371.485857 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.551216 GB ] [ VIRT MEM : 8.826458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.450535 s ] [ CPU TIME: 1371.579830 s ] <<<<< .. + +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.463486 s ] [ CPU TIME: 1372.475313 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.464655 s ] [ CPU TIME: 1372.556902 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.465479 s ] [ CPU TIME: 1372.613879 s ] <<<<< .. + +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.557213 GB ] [ VIRT MEM : 8.836933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.469258 s ] [ CPU TIME: 1372.843495 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 1141 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.479741 s ] [ CPU TIME: 1373.574949 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.480048 s ] [ CPU TIME: 1373.596620 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6280947262 0.009033 0.154E+01 -153.6399794136 1.490264 0.126E+01 + 2 -153.6418182300 0.000288 0.113E-01 -153.5839751473 0.003266 0.954E+00 + 3 -153.6433833917 0.000037 0.353E-03 -153.6041192900 0.000087 0.244E-02 + 4 -153.6435706855 0.000008 0.371E-04 -153.6053197176 0.000013 0.136E-03 + 5 -153.6436030082 0.000002 0.800E-05 -153.6054655482 0.000005 0.408E-04 + 6 -153.6436114929 0.000001 0.309E-05 -153.6055099911 0.000004 0.162E-04 + 7 -153.6436149613 0.000000 0.730E-06 -153.6055242244 0.000001 0.420E-05 + 8 -153.6436156717 0.000000 0.181E-06 -153.6055278011 0.000000 0.132E-05 + 9 -153.6436158508 0.000000 0.292E-07 -153.6055289772 0.000000 0.305E-06 + 10 -153.6436158824 0.000000 0.702E-08 -153.6055293219 0.000000 0.595E-07 + 11 -153.6436158899 0.000000 0.144E-08 -153.6055293858 0.000000 0.124E-07 + 12 -153.6436158917 0.000000 0.316E-09 -153.6055293992 0.000000 0.356E-08 + 13 -153.6436158921 0.000000 0.102E-09 -153.6055294032 0.000000 0.145E-08 + 14 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09 + 1 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09 + 2 -153.6436158922 0.000000 0.102E-10 -153.6055294051 0.000000 0.220E-09 + 3 -153.6436158922 0.000000 0.501E-11 -153.6055294053 0.000000 0.133E-09 + 4 -153.6436158922 0.000000 0.279E-11 -153.6055294055 0.000000 0.880E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.566509 GB ] [ VIRT MEM : 9.133022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.922583 s ] [ CPU TIME: 1456.112560 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.566193 GB ] [ VIRT MEM : 9.131813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.923041 s ] [ CPU TIME: 1456.146160 s ] <<<<< .. + +* Energy of state 1 -153.6436158922138 +* S^2 of state 1 0.1393746054866609E-10 +* Energy of state 2 -153.6055294054759 +* S^2 of state 2 0.4396685143384804E-09 + N_det = 2281 + ****************************** + Energies of the states: + 1 -153.643615892214 + 2 -153.605529405476 + ****************************** + Excitation energies + 2 3.808648673785342E-002 +* Saved determinants 2281 +Wall time: 0:00:28 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..7b17958 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fci.out @@ -0,0 +1,3568 @@ +Date: 08/02/2021 10:24:15 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.244:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002294 s ] [ CPU TIME: 0.263551 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004358 s ] [ CPU TIME: 0.378604 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055167 s ] [ CPU TIME: 3.219219 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165881 s ] [ CPU TIME: 10.298593 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213611 s ] [ CPU TIME: 13.607877 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020184 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217200 s ] [ CPU TIME: 13.853862 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222306 s ] [ CPU TIME: 14.168063 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226434 s ] [ CPU TIME: 14.413882 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230302 s ] [ CPU TIME: 14.677159 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.231278 s ] [ CPU TIME: 14.745745 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021965 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.434392 s ] [ CPU TIME: 27.048358 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.437882 s ] [ CPU TIME: 27.278422 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.446868 s ] [ CPU TIME: 27.878459 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022133 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.449380 s ] [ CPU TIME: 28.045968 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 426.339732000000 s + wall time : 7.44245314598083 s ( x 57.2848392374814 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.252769 GB ] [ VIRT MEM : 5.398899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.719549 s ] [ CPU TIME: 441.597956 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 2.205882 % in 6.10526585578918 s 357.528659820557 MB + Molecular integrals provided: + Size of MO map 354.681732177734 MB + Number of MO integrals: 18512951 + cpu time : 526.879152000000 s + wall time : 9.40069985389709 s ( x 56.0468007902178 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154984 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.091922 s ] [ CPU TIME: 969.199428 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154984 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.116693 s ] [ CPU TIME: 970.954182 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.156525 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.150935 s ] [ CPU TIME: 973.110448 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.156525 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.151544 s ] [ CPU TIME: 973.154166 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159546 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.209683 s ] [ CPU TIME: 976.703687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.254087 s ] [ CPU TIME: 979.811721 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.254707 s ] [ CPU TIME: 979.856968 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.361412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.256059 s ] [ CPU TIME: 979.949844 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.258690 s ] [ CPU TIME: 980.127359 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.259436 s ] [ CPU TIME: 980.180386 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.332293 s ] [ CPU TIME: 985.340316 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.365268 s ] [ CPU TIME: 987.676020 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169491 GB ] [ VIRT MEM : 6.384998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.461245 s ] [ CPU TIME: 994.433140 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169491 GB ] [ VIRT MEM : 6.384998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.462670 s ] [ CPU TIME: 994.534091 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.477577 s ] [ CPU TIME: 995.535768 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.478228 s ] [ CPU TIME: 995.581992 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.483822 s ] [ CPU TIME: 995.978115 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.485467 s ] [ CPU TIME: 996.094350 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.426318 s ] [ CPU TIME: 1108.607537 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.444343 s ] [ CPU TIME: 1109.883905 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.447572 s ] [ CPU TIME: 1110.113349 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.456285 s ] [ CPU TIME: 1110.730448 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.456520 s ] [ CPU TIME: 1110.748800 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.458358 s ] [ CPU TIME: 1110.878168 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082390 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.496315 s ] [ CPU TIME: 1113.571602 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082390 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.499301 s ] [ CPU TIME: 1113.783199 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.500475 s ] [ CPU TIME: 1113.859316 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.505677 s ] [ CPU TIME: 1114.228188 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.509670 s ] [ CPU TIME: 1114.511240 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.510310 s ] [ CPU TIME: 1114.556995 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.511205 s ] [ CPU TIME: 1114.620868 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.511738 s ] [ CPU TIME: 1114.659950 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.511976 s ] [ CPU TIME: 1114.677700 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6253384105 0.000000 0.168E-10 -153.6042928165 0.000000 0.110E-10 + 2 -153.6253384105 0.000000 0.114E-11 -153.6042928165 0.000000 0.156E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.086143 GB ] [ VIRT MEM : 8.384544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.587508 s ] [ CPU TIME: 1120.086894 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.086342 GB ] [ VIRT MEM : 8.384544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.588738 s ] [ CPU TIME: 1120.174690 s ] <<<<< .. + +* Energy of state 1 -153.6253384105312 +* S^2 of state 1 0.6774356535957973E-12 +* Energy of state 2 -153.6042928164634 +* S^2 of state 2 0.2433166758291148E-11 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.691540 s ] [ CPU TIME: 1125.767542 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 2.114105 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.692432 s ] [ CPU TIME: 1125.830832 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.695220 s ] [ CPU TIME: 1126.028406 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.696333 s ] [ CPU TIME: 1126.107333 s ] <<<<< .. + +* Number of generators 317 + +.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.696616 s ] [ CPU TIME: 1126.127673 s ] <<<<< .. + +* Number of selectors 317 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6253384105312 +* PT2 Energy denominator -153.6042928164634 + +.. >>>>> [ RES MEM : 3.091064 GB ] [ VIRT MEM : 8.393948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.707362 s ] [ CPU TIME: 1126.887642 s ] <<<<< .. + +* Number of generators 317 + +.. >>>>> [ RES MEM : 3.091064 GB ] [ VIRT MEM : 8.393948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.707691 s ] [ CPU TIME: 1126.911529 s ] <<<<< .. + +* Number of selectors 317 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 317 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258530061691999E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.093491 GB ] [ VIRT MEM : 8.399681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.739101 s ] [ CPU TIME: 1128.559991 s ] <<<<< .. + + 3 -154.1512782784 0.199 1.4864432885 0.2769606890 1.5792 + 316 -154.3077120711 0.00 1.6744910932 0.3857729896 2.0277 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.135220 GB ] [ VIRT MEM : 8.437763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.761256 s ] [ CPU TIME: 1270.074889 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.135220 GB ] [ VIRT MEM : 8.437763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.761541 s ] [ CPU TIME: 1270.096237 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4256967928260565E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 2.114105 1.000000 + +.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.187457 s ] [ CPU TIME: 1284.478861 s ] <<<<< .. + +* Number of generators 317 + +.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.187733 s ] [ CPU TIME: 1284.499304 s ] <<<<< .. + +* Number of selectors 317 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.065174 0.9388138 + # Total weight 2.251889 0.9388138 +* Correlation ratio 0.4098784984719179E-01 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.62533841 -153.60429282 +# Excit. (au) 0.00000000 0.02104559 +# Excit. (eV) 0.00000000 0.57268001 +# PT2 -0.68237366 0.00000000 -0.62459068 ************** +# rPT2 -0.49241374 0.00000000 -0.47711026 ************** +# +# E+PT2 -154.30771207 0.00000000 -154.22888349 ************** +# E+rPT2 -154.11775215 0.00000000 -154.08140308 ************** +# Excit. (au) 0.00000000 0.00000000 0.07882858 ************** +# Excit. (eV) 0.00000000 0.00000000 2.14503567 ************** +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 6.774356535957973E-013 + E = -153.625338410531 + Variance = 1.67449109322497 + PT norm = 0.621106262695837 + PT2 = -0.682373660545706 + rPT2 = -0.492413739975097 + E+PT2 = -154.307712071077 +/- 0.000000000000000E+000 + E+rPT2 = -154.117752150506 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.433166758291148E-012 + E = -153.604292816463 + Variance = 1.61177584003087 + PT norm = 0.555978251507599 + PT2 = -0.624590677690665 + rPT2 = -0.477110259021115 + E+PT2 = -154.228883494154 +/- 3.402823466385289E+038 + E+rPT2 = -154.081403075485 +/- 2.599337523661024E+038 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.104559406777184E-002 0.572680007730098 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.882857692281375E-002 2.14503567331654 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.634907502174656E-002 0.989109097961407 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.190997 s ] [ CPU TIME: 1284.729205 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.227313941633 + Vee = 149.661726658159 + Vecp = 0.000000000000000E+000 + T = 153.490429265898 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.126417970176 + Vee = 149.613516456620 + Vecp = 0.000000000000000E+000 + T = 153.458789090048 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.229666 s ] [ CPU TIME: 1287.369259 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.241180 s ] [ CPU TIME: 1288.135735 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.244192 s ] [ CPU TIME: 1288.332910 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.272434 s ] [ CPU TIME: 1290.228144 s ] <<<<< .. + +* Number of unique alpha determinants 1727 +* Number of unique beta determinants 1727 + +.. >>>>> [ RES MEM : 3.155872 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.323184 s ] [ CPU TIME: 1293.796602 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5508 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1253113150596619E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6255461760 0.000160 0.170E+00 -153.6042944345 0.000001 0.912E-01 + 2 -153.7513181439 0.001282 0.776E-02 -153.6932405305 0.000052 0.113E-01 + 3 -153.7591458922 0.000346 0.303E-03 -153.6991477279 0.000007 0.495E-03 + 4 -153.7594748269 0.000111 0.177E-04 -153.6996158104 0.000004 0.170E-04 + 5 -153.7594900874 0.000017 0.456E-05 -153.6996333136 0.000001 0.264E-05 + 6 -153.7594921802 0.000001 0.536E-06 -153.6996337487 0.000001 0.565E-06 + 7 -153.7594925490 0.000000 0.601E-07 -153.6996338196 0.000000 0.226E-06 + 8 -153.7594925729 0.000000 0.151E-08 -153.6996338291 0.000000 0.423E-08 + 9 -153.7594925745 -0.000000 0.731E-10 -153.6996338308 0.000000 0.146E-09 + 10 -153.7594925745 -0.000000 0.297E-11 -153.6996338309 0.000000 0.595E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.167278 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.744125 s ] [ CPU TIME: 1323.605567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.167278 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.744459 s ] [ CPU TIME: 1323.630822 s ] <<<<< .. + +* Energy of state 1 -153.7594925745434 +* S^2 of state 1 -0.2251363212826853E-09 +* Energy of state 2 -153.6996338309055 +* S^2 of state 2 0.4427876030377412E-11 +* Saved determinants 5508 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.065174 0.9388138 + # Total weight 2.286428 0.9388138 + +.. >>>>> [ RES MEM : 3.167953 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.982657 s ] [ CPU TIME: 1336.226852 s ] <<<<< .. + +* Number of generators 3915 + +.. >>>>> [ RES MEM : 3.167953 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.982954 s ] [ CPU TIME: 1336.248921 s ] <<<<< .. + +* Number of selectors 3915 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7594925745434 +* PT2 Energy denominator -153.6996338309055 + +.. >>>>> [ RES MEM : 3.168438 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.996672 s ] [ CPU TIME: 1337.219811 s ] <<<<< .. + +* Number of generators 2691 + +.. >>>>> [ RES MEM : 3.168438 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.996959 s ] [ CPU TIME: 1337.240787 s ] <<<<< .. + +* Number of selectors 2691 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 2691 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7800601262599230E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2227966199 0.640E-03 1.4324932312 0.1752015658 7.7904 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.244232 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.525065 s ] [ CPU TIME: 1936.731750 s ] <<<<< .. + +* Number of generators 1227 + +.. >>>>> [ RES MEM : 3.244232 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.525355 s ] [ CPU TIME: 1936.753793 s ] <<<<< .. + +* Number of selectors 1227 +* Number of comb teeth 36 +* pt2_n_tasks_max 1 +* Number of tasks 1227 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7793337214738130E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1802346560 0.410E-03 1.4359894678 0.1887714041 16.0906 + 550 -154.1800619044 0.00 1.4353072358 0.1887057103 16.1831 +========== ================= =========== =============== =============== ================= + n_d = 7789 + Using pt2-matching weight in selection + # PT2 weight 1.065174 0.9388138 + # Total weight 2.286428 0.9388138 + +.. >>>>> [ RES MEM : 3.244259 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.742750 s ] [ CPU TIME: 3087.961135 s ] <<<<< .. + +* Number of generators 3915 + +.. >>>>> [ RES MEM : 3.244259 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.743142 s ] [ CPU TIME: 3087.989556 s ] <<<<< .. + +* Number of selectors 3915 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.012194 0.9879526 + # Total weight 2.172706 0.9879526 +* Correlation ratio 0.2826024039248440 + +Summary at N_det = 5508 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.75949257 -153.69963383 +# Excit. (au) 0.00000000 0.05985874 +# Excit. (eV) 0.00000000 1.62884002 +# PT2 -0.46297414 0.00004774 -0.48042807 0.00000000 +# rPT2 -0.39398084 0.00004063 -0.40416065 0.00000000 +# +# E+PT2 -154.22246672 0.00004774 -154.18006190 0.00000000 +# E+rPT2 -154.15347342 0.00004063 -154.10379448 0.00000000 +# Excit. (au) 0.00000000 0.00006751 0.04240481 0.00004774 +# Excit. (eV) 0.00000000 0.00183715 1.15389420 0.00129906 +# ============ ============================= ============================= + + N_det = 5508 + N_states = 2 + N_sop = 1798 + + * State 1 + < S^2 > = -2.251363212826853E-010 + E = -153.759492574543 + Variance = 1.43079958786398 + PT norm = 0.418471520528236 + PT2 = -0.462974143338368 + rPT2 = -0.393980843140828 + E+PT2 = -154.222466717882 +/- 4.773970161026354E-005 + E+rPT2 = -154.153473417684 +/- 4.062543915753153E-005 + + * State 2 + < S^2 > = 4.427876030377412E-012 + E = -153.699633830905 + Variance = 1.43530723583318 + PT norm = 0.434402705199790 + PT2 = -0.480428073487007 + rPT2 = -0.404160650807224 + E+PT2 = -154.180061904393 +/- 0.000000000000000E+000 + E+rPT2 = -154.103794481713 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.985874363787502E-002 1.62884001558059 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.240481348923592E-002 1.15389419935629 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.967893597148532E-002 1.35183323143823 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.365642134035 + Vee = 149.523312654225 + Vecp = 0.000000000000000E+000 + T = 153.633017298222 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.162222832716 + Vee = 149.437321772734 + Vecp = 0.000000000000000E+000 + T = 153.575447622031 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4924 -154.29644894 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4771 -154.22784896 0.06859999 1.86670140 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3246 +* Number of unique beta determinants 3246 + +.. >>>>> [ RES MEM : 3.245670 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.866671 s ] [ CPU TIME: 3096.663548 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13313 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2736951038241386E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7594969991 0.000003 0.336E-01 -153.6996354861 0.000001 0.300E-01 + 2 -153.8237644667 0.000014 0.179E-02 -153.7580391775 0.000008 0.107E-02 + 3 -153.8247625305 0.000002 0.203E-03 -153.7586367956 0.000001 0.133E-03 + 4 -153.8248692926 0.000000 0.574E-05 -153.7586964223 0.000000 0.571E-05 + 5 -153.8248762497 0.000000 0.293E-06 -153.7587016496 0.000000 0.222E-06 + 6 -153.8248765799 0.000000 0.790E-08 -153.7587019496 0.000000 0.105E-07 + 7 -153.8248765910 0.000000 0.279E-09 -153.7587019625 0.000000 0.140E-08 + 8 -153.8248765913 0.000000 0.130E-10 -153.7587019629 0.000000 0.179E-09 + 9 -153.8248765913 0.000000 0.983E-12 -153.7587019629 0.000000 0.470E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.262085 GB ] [ VIRT MEM : 8.552086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.461575 s ] [ CPU TIME: 3138.796765 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.258156 GB ] [ VIRT MEM : 8.546124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.462490 s ] [ CPU TIME: 3138.862424 s ] <<<<< .. + +* Energy of state 1 -153.8248765913457 +* S^2 of state 1 0.1101837881316115E-11 +* Energy of state 2 -153.7587019629146 +* S^2 of state 2 0.1044738965007075E-10 +* Saved determinants 13313 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.012194 0.9879526 + # Total weight 2.169448 0.9879526 + +.. >>>>> [ RES MEM : 3.258820 GB ] [ VIRT MEM : 8.543137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.980824 s ] [ CPU TIME: 3165.807816 s ] <<<<< .. + +* Number of generators 11664 + +.. >>>>> [ RES MEM : 3.258820 GB ] [ VIRT MEM : 8.543137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.981150 s ] [ CPU TIME: 3165.831427 s ] <<<<< .. + +* Number of selectors 11664 +* Number of comb teeth 76 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8248765913457 +* PT2 Energy denominator -153.7587019629146 + +.. >>>>> [ RES MEM : 3.255444 GB ] [ VIRT MEM : 8.540016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.996026 s ] [ CPU TIME: 3166.882640 s ] <<<<< .. + +* Number of generators 8594 + +.. >>>>> [ RES MEM : 3.255444 GB ] [ VIRT MEM : 8.540016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.996338 s ] [ CPU TIME: 3166.905152 s ] <<<<< .. + +* Number of selectors 8594 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 8594 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1636818959563971 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2114642241 0.649E-03 1.2883813001 0.1328312775 14.3435 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.472847 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.657194 s ] [ CPU TIME: 4271.193962 s ] <<<<< .. + +* Number of generators 3081 + +.. >>>>> [ RES MEM : 3.472847 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.657482 s ] [ CPU TIME: 4271.215552 s ] <<<<< .. + +* Number of selectors 3081 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 3081 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1634091245755553 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1645087880 0.189E-03 1.2955923078 0.1474699366 19.0755 +========== ================= =========== =============== =============== ================= + n_d = 18827 + Using pt2-matching weight in selection + # PT2 weight 1.012194 0.9879526 + # Total weight 2.169448 0.9879526 + +.. >>>>> [ RES MEM : 3.474861 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.266238 s ] [ CPU TIME: 5650.875496 s ] <<<<< .. + +* Number of generators 11664 + +.. >>>>> [ RES MEM : 3.474861 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.266543 s ] [ CPU TIME: 5650.897796 s ] <<<<< .. + +* Number of selectors 11664 +* Number of comb teeth 76 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.9396512 1.064225 + # Total weight 2.013966 1.064225 +* Correlation ratio 0.3929155376784246 + +Summary at N_det = 13313 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.82487659 -153.75870196 +# Excit. (au) 0.00000000 0.06617463 +# Excit. (eV) 0.00000000 1.80070406 +# PT2 -0.38603319 0.00015055 -0.40590371 0.00000228 +# rPT2 -0.34081875 0.00013292 -0.35373167 0.00000199 +# +# E+PT2 -154.21090978 0.00015055 -154.16460568 0.00000228 +# E+rPT2 -154.16569534 0.00013292 -154.11243364 0.00000199 +# Excit. (au) 0.00000000 0.00021291 0.04630411 0.00015057 +# Excit. (eV) 0.00000000 0.00579362 1.25999945 0.00409718 +# ============ ============================= ============================= + + N_det = 13313 + N_states = 2 + N_sop = 2881 + + * State 1 + < S^2 > = 1.101837881316115E-012 + E = -153.824876591346 + Variance = 1.28641170624474 + PT norm = 0.364230953851325 + PT2 = -0.386033192567151 + rPT2 = -0.340818749938786 + E+PT2 = -154.210909783913 +/- 1.505511707919722E-004 + E+rPT2 = -154.165695341285 +/- 1.329177459842782E-004 + + * State 2 + < S^2 > = 1.044738965007075E-011 + E = -153.758701962915 + Variance = 1.29611580812788 + PT norm = 0.384044840529108 + PT2 = -0.405903713090861 + rPT2 = -0.353731673141111 + E+PT2 = -154.164605676005 +/- 2.279122925354577E-006 + E+rPT2 = -154.112433636056 +/- 1.986180317348982E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.617462843118460E-002 1.80070406183214 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.630410790747480E-002 1.25999944639222 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.326170522886287E-002 1.44932538677502 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.513108825118 + Vee = 149.505064223464 + Vecp = 0.000000000000000E+000 + T = 153.733348403263 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.156365214980 + Vee = 149.327424872239 + Vecp = 0.000000000000000E+000 + T = 153.620418772781 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3940 -154.24404931 + -0.4924 -154.27740770 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4042 -154.17303257 0.07101673 1.93246442 + -0.4771 -154.20437158 0.07303612 1.98741484 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6280 +* Number of unique beta determinants 6280 + +.. >>>>> [ RES MEM : 3.475525 GB ] [ VIRT MEM : 8.722534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.517288 s ] [ CPU TIME: 5668.461665 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32146 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6130880489945412E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8248839109 0.000005 0.274E-01 -153.7587027399 0.000001 0.368E-01 + 2 -153.8889242114 0.000008 0.217E-02 -153.8408127553 0.000007 0.217E-02 + 3 -153.8898602694 0.000003 0.139E-03 -153.8419480625 0.000001 0.164E-03 + 4 -153.8900006690 0.000001 0.569E-05 -153.8420854717 0.000000 0.107E-04 + 5 -153.8900086416 0.000000 0.227E-06 -153.8420991441 0.000000 0.962E-06 + 6 -153.8900089746 0.000000 0.114E-07 -153.8421003161 0.000000 0.530E-07 + 7 -153.8900089897 0.000000 0.955E-09 -153.8421003825 0.000000 0.248E-08 + 8 -153.8900089909 0.000000 0.129E-09 -153.8421003859 0.000000 0.134E-09 + 9 -153.8900089911 0.000000 0.832E-11 -153.8421003860 0.000000 0.133E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.523029 GB ] [ VIRT MEM : 9.120319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.057711 s ] [ CPU TIME: 5778.652569 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.508850 GB ] [ VIRT MEM : 9.098476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.059874 s ] [ CPU TIME: 5778.808573 s ] <<<<< .. + +* Energy of state 1 -153.8900089911104 +* S^2 of state 1 0.1798945807613632E-10 +* Energy of state 2 -153.8421003859994 +* S^2 of state 2 0.3216617071401581E-10 +* Saved determinants 32146 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9396512 1.064225 + # Total weight 1.986510 1.064225 + +.. >>>>> [ RES MEM : 3.511848 GB ] [ VIRT MEM : 9.101479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.932710 s ] [ CPU TIME: 5823.013849 s ] <<<<< .. + +* Number of generators 30380 + +.. >>>>> [ RES MEM : 3.511848 GB ] [ VIRT MEM : 9.101479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.933104 s ] [ CPU TIME: 5823.041742 s ] <<<<< .. + +* Number of selectors 30380 +* Number of comb teeth 94 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.8900089911104 +* PT2 Energy denominator -153.8421003859994 + +.. >>>>> [ RES MEM : 3.503880 GB ] [ VIRT MEM : 9.092255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.963106 s ] [ CPU TIME: 5825.166453 s ] <<<<< .. + +* Number of generators 21787 + +.. >>>>> [ RES MEM : 3.503880 GB ] [ VIRT MEM : 9.092255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.963701 s ] [ CPU TIME: 5825.209969 s ] <<<<< .. + +* Number of selectors 21787 +* Number of comb teeth 90 +* pt2_n_tasks_max 3 +* Number of tasks 22511 +* Number of fragmented tasks 362 +* Number of threads for PT2 72 +* Memory (Gb) 0.3704364727810025 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2046540877 0.310E-03 1.1242259342 0.1000210402 9.2724 + 6 -154.2045482075 0.206E-03 1.1254581901 0.0998915820 12.2633 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.855572 GB ] [ VIRT MEM : 9.352730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.031963 s ] [ CPU TIME: 6826.582476 s ] <<<<< .. + +* Number of generators 8625 + +.. >>>>> [ RES MEM : 3.855572 GB ] [ VIRT MEM : 9.352730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.032264 s ] [ CPU TIME: 6826.604179 s ] <<<<< .. + +* Number of selectors 8625 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 8625 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3697089394554496 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1523671800 0.573E-03 1.0881590969 0.1018333675 30.4858 +========== ================= =========== =============== =============== ================= + n_d = 45461 + Using pt2-matching weight in selection + # PT2 weight 0.9396512 1.064225 + # Total weight 1.986510 1.064225 + +.. >>>>> [ RES MEM : 3.970760 GB ] [ VIRT MEM : 9.461536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.379442 s ] [ CPU TIME: 9038.804911 s ] <<<<< .. + +* Number of generators 30380 + +.. >>>>> [ RES MEM : 3.970760 GB ] [ VIRT MEM : 9.461536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.379791 s ] [ CPU TIME: 9038.830533 s ] <<<<< .. + +* Number of selectors 30380 +* Number of comb teeth 94 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.9085238 1.100687 + # Total weight 1.920704 1.100687 +* Correlation ratio 0.4997754430850055 + +Summary at N_det = 32146 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.89000899 -153.84210039 +# Excit. (au) 0.00000000 0.04790861 +# Excit. (eV) 0.00000000 1.30366006 +# PT2 -0.31453922 0.00020630 -0.31050602 0.00005588 +# rPT2 -0.28597293 0.00018756 -0.28179269 0.00005071 +# +# E+PT2 -154.20454821 0.00020630 -154.15260640 0.00005588 +# E+rPT2 -154.17598192 0.00018756 -154.12389307 0.00005071 +# Excit. (au) 0.00000000 0.00029175 0.05194180 0.00021373 +# Excit. (eV) 0.00000000 0.00793880 1.41340902 0.00581586 +# ============ ============================= ============================= + + N_det = 32146 + N_states = 2 + N_sop = 5417 + + * State 1 + < S^2 > = 1.798945807613632E-011 + E = -153.890008991110 + Variance = 1.12545819010491 + PT norm = 0.316056295629113 + PT2 = -0.314539216352862 + rPT2 = -0.285972928148947 + E+PT2 = -154.204548207463 +/- 2.062951681537291E-004 + E+rPT2 = -154.175981919259 +/- 1.875595481668613E-004 + + * State 2 + < S^2 > = 3.216617071401581E-011 + E = -153.842100385999 + Variance = 1.08955801276513 + PT norm = 0.319210332852006 + PT2 = -0.310506017849731 + rPT2 = -0.281792685489748 + E+PT2 = -154.152606403849 +/- 5.587730967259047E-005 + E+rPT2 = -154.123893071489 +/- 5.071018352437119E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.790860511101869E-002 1.30366005620773 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.194180361414957E-002 1.41340902040955 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.208884777022149E-002 1.41741029726421 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.378090100125 + Vee = 149.293435303101 + Vecp = 0.000000000000000E+000 + T = 153.744826198869 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.185458086350 + Vee = 149.215026833376 + Vecp = 0.000000000000000E+000 + T = 153.678511259929 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3408 -154.22961741 + -0.3940 -154.23592137 + -0.4924 -154.26106293 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3537 -154.16878090 0.06083651 1.65544648 + -0.4042 -154.17017844 0.06574293 1.78895707 + -0.4771 -154.18682805 0.07423489 2.02003492 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13271 +* Number of unique beta determinants 13271 + +.. >>>>> [ RES MEM : 3.979698 GB ] [ VIRT MEM : 9.465023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.053563 s ] [ CPU TIME: 9086.495492 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77613 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1422597914934158 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8900115631 0.000002 0.257E-01 -153.8421029688 0.000002 0.338E-01 + 2 -153.9587884330 0.000005 0.204E-02 -153.9296451966 0.000004 0.217E-02 + 3 -153.9597589356 0.000001 0.127E-03 -153.9308436362 0.000001 0.135E-03 + 4 -153.9599130233 0.000000 0.673E-05 -153.9309856806 0.000000 0.726E-05 + 5 -153.9599233111 0.000000 0.374E-06 -153.9309969825 0.000000 0.349E-06 + 6 -153.9599238521 0.000000 0.203E-07 -153.9309975698 0.000000 0.143E-07 + 7 -153.9599238823 0.000000 0.104E-08 -153.9309975920 0.000000 0.450E-09 + 8 -153.9599238839 0.000000 0.107E-09 -153.9309975927 0.000000 0.133E-10 + 9 -153.9599238840 0.000000 0.108E-10 -153.9309975928 0.000000 0.538E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.076778 GB ] [ VIRT MEM : 9.586994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.494606 s ] [ CPU TIME: 9476.585593 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.042240 GB ] [ VIRT MEM : 9.534252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.499276 s ] [ CPU TIME: 9476.921669 s ] <<<<< .. + +* Energy of state 1 -153.9599238840483 +* S^2 of state 1 0.3846652469546781E-10 +* Energy of state 2 -153.9309975927625 +* S^2 of state 2 0.6932346594679790E-12 +* Saved determinants 77613 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9085238 1.100687 + # Total weight 1.896661 1.100687 + +.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.496769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.904184 s ] [ CPU TIME: 9525.796631 s ] <<<<< .. + +* Number of generators 75571 + +.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.496769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.904688 s ] [ CPU TIME: 9525.833491 s ] <<<<< .. + +* Number of selectors 75571 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -153.9599238840483 +* PT2 Energy denominator -153.9309975927625 + +.. >>>>> [ RES MEM : 4.023762 GB ] [ VIRT MEM : 9.510777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.954228 s ] [ CPU TIME: 9529.390540 s ] <<<<< .. + +* Number of generators 52729 + +.. >>>>> [ RES MEM : 4.023762 GB ] [ VIRT MEM : 9.510777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.954621 s ] [ CPU TIME: 9529.419577 s ] <<<<< .. + +* Number of selectors 52729 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 64107 +* Number of fragmented tasks 9026 +* Number of threads for PT2 72 +* Memory (Gb) 0.8694710352644325 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2040372190 0.654E-03 0.9447144569 0.0713849795 13.4223 + 4 -154.2043940277 0.611E-03 0.9467089621 0.0714552893 17.3323 + 6 -154.2037607870 0.575E-03 0.9437735454 0.0713077210 21.9153 + 9 -154.2033490768 0.491E-03 0.9406850084 0.0712482205 24.7183 + 11 -154.2033000294 0.406E-03 0.9405258546 0.0712324999 27.3306 + 13 -154.2034081199 0.350E-03 0.9408256141 0.0712691894 28.7334 + 15 -154.2033967260 0.315E-03 0.9404076849 0.0712802151 33.6379 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.913212 GB ] [ VIRT MEM : 10.230370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.932006 s ] [ CPU TIME: 11950.282658 s ] <<<<< .. + +* Number of generators 22927 + +.. >>>>> [ RES MEM : 4.913212 GB ] [ VIRT MEM : 10.230370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.932362 s ] [ CPU TIME: 11950.308518 s ] <<<<< .. + +* Number of selectors 22927 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23853 +* Number of fragmented tasks 463 +* Number of threads for PT2 72 +* Memory (Gb) 0.8678825620189309 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1498786812 0.718E-03 0.8513902924 0.0643813160 19.9338 + 18 -154.1505209275 0.183E-03 0.8562527952 0.0644764658 22.4266 + 22 -154.1504597592 0.155E-03 0.8558455751 0.0644661720 23.7878 +========== ================= =========== =============== =============== ================= + n_d = 109761 + Using pt2-matching weight in selection + # PT2 weight 0.9085238 1.100687 + # Total weight 1.896661 1.100687 + +.. >>>>> [ RES MEM : 4.931793 GB ] [ VIRT MEM : 10.256466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.010419 s ] [ CPU TIME: 13879.390594 s ] <<<<< .. + +* Number of generators 75571 + +.. >>>>> [ RES MEM : 4.931793 GB ] [ VIRT MEM : 10.256466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.010890 s ] [ CPU TIME: 13879.424975 s ] <<<<< .. + +* Number of selectors 75571 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 1.163411 0.8595412 + # Total weight 2.428772 0.8595412 +* Correlation ratio 0.6100074159648915 + +Summary at N_det = 77613 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.95992388 -153.93099759 +# Excit. (au) 0.00000000 0.02892629 +# Excit. (eV) 0.00000000 0.78712479 +# PT2 -0.24357825 0.00032161 -0.21937646 0.00015892 +# rPT2 -0.22736359 0.00030020 -0.20609455 0.00014930 +# +# E+PT2 -154.20350213 0.00032161 -154.15037405 0.00015892 +# E+rPT2 -154.18728748 0.00030020 -154.13709214 0.00014930 +# Excit. (au) 0.00000000 0.00045482 0.05312808 0.00035873 +# Excit. (eV) 0.00000000 0.01237625 1.44568928 0.00976150 +# ============ ============================= ============================= + + N_det = 77613 + N_states = 2 + N_sop = 11015 + + * State 1 + < S^2 > = 3.846652469546781E-011 + E = -153.959923884048 + Variance = 0.940655434601113 + PT norm = 0.267050478772999 + PT2 = -0.243578247548344 + rPT2 = -0.227363594914303 + E+PT2 = -154.203502131597 +/- 3.216053758432302E-004 + E+rPT2 = -154.187287478963 +/- 3.001965698146745E-004 + + * State 2 + < S^2 > = 6.932346594679790E-013 + E = -153.930997592763 + Variance = 0.855424667790149 + PT norm = 0.253861572568643 + PT2 = -0.219376458132097 + rPT2 = -0.206094550937372 + E+PT2 = -154.150374050895 +/- 1.589213587995453E-004 + E+rPT2 = -154.137092143700 +/- 1.492996393278773E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.892629128578506E-002 0.787124785539508 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.312808070203168E-002 1.44568927677441 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.019533526271402E-002 1.36588517737715 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.278621827695 + Vee = 149.099584748848 + Vecp = 0.000000000000000E+000 + T = 153.769293587754 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.224531783263 + Vee = 149.098743025870 + Vecp = 0.000000000000000E+000 + T = 153.744971557586 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2860 -154.23114522 + -0.3408 -154.23051596 + -0.3940 -154.23341008 + -0.4924 -154.25017480 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2818 -154.17302773 0.05811749 1.58145795 + -0.3537 -154.17134690 0.05916906 1.61007277 + -0.4042 -154.17137112 0.06203896 1.68816669 + -0.4771 -154.17984508 0.07032972 1.91377004 + =========== =================== =================== =================== + +* Number of unique beta determinants 29006 +* Number of unique alpha determinants 29006 + +.. >>>>> [ RES MEM : 4.989712 GB ] [ VIRT MEM : 10.298168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.087607 s ] [ CPU TIME: 14028.323954 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 187393 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3343340270221233 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9599256582 0.000001 0.241E-01 -153.9309981400 0.000000 0.259E-01 + 2 -154.0314587115 0.000004 0.158E-02 -154.0075872563 0.000003 0.145E-02 + 3 -154.0323890482 0.000001 0.110E-03 -154.0085175344 0.000000 0.982E-04 + 4 -154.0325328335 0.000000 0.552E-05 -154.0086322241 0.000000 0.370E-05 + 5 -154.0325424357 0.000000 0.384E-06 -154.0086389082 0.000000 0.317E-06 + 6 -154.0325430086 0.000000 0.210E-07 -154.0086393942 0.000000 0.193E-07 + 7 -154.0325430442 0.000000 0.113E-08 -154.0086394237 0.000000 0.722E-09 + 8 -154.0325430461 0.000000 0.724E-10 -154.0086394251 0.000000 0.305E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.188450 GB ] [ VIRT MEM : 10.606510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.266197 s ] [ CPU TIME: 15109.922081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.113186 GB ] [ VIRT MEM : 10.480526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.275248 s ] [ CPU TIME: 15110.572872 s ] <<<<< .. + +* Energy of state 1 -154.0325430461066 +* S^2 of state 1 0.3901835756675086E-09 +* Energy of state 2 -154.0086394251163 +* S^2 of state 2 0.3020718785093984E-11 +* Saved determinants 187393 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.163411 0.8595412 + # Total weight 2.412373 0.8595412 + +.. >>>>> [ RES MEM : 5.033188 GB ] [ VIRT MEM : 10.397030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.313017 s ] [ CPU TIME: 15177.502718 s ] <<<<< .. + +* Number of generators 184665 + +.. >>>>> [ RES MEM : 5.033188 GB ] [ VIRT MEM : 10.397030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.313777 s ] [ CPU TIME: 15177.558057 s ] <<<<< .. + +* Number of selectors 184665 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.0325430461066 +* PT2 Energy denominator -154.0086394251163 + +.. >>>>> [ RES MEM : 5.059074 GB ] [ VIRT MEM : 10.423611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.443403 s ] [ CPU TIME: 15186.867200 s ] <<<<< .. + +* Number of generators 129891 + +.. >>>>> [ RES MEM : 5.059074 GB ] [ VIRT MEM : 10.423611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.444107 s ] [ CPU TIME: 15186.917450 s ] <<<<< .. + +* Number of selectors 129891 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 173453 +* Number of fragmented tasks 17416 +* Number of threads for PT2 72 +* Memory (Gb) 2.074500335641206 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2060551058 0.195E-02 0.7445018815 0.0458141413 26.8386 + 4 -154.2070915122 0.168E-02 0.7478576200 0.0461616803 28.5936 + 6 -154.2066914784 0.108E-02 0.7442869331 0.0461474884 30.8057 + 7 -154.2069923897 0.957E-03 0.7454426121 0.0462312906 39.6296 + 11 -154.2068075930 0.772E-03 0.7456296246 0.0461434885 47.7176 + 15 -154.2071906785 0.632E-03 0.7460258186 0.0462686377 50.9586 + 18 -154.2073943577 0.552E-03 0.7472362804 0.0463036847 55.6986 + 19 -154.2071115149 0.543E-03 0.7458491750 0.0462332931 57.0736 + 20 -154.2070923155 0.515E-03 0.7455681944 0.0462351850 58.2729 + 22 -154.2069012670 0.496E-03 0.7449003935 0.0461775862 63.3786 + 24 -154.2066392740 0.500E-03 0.7433883433 0.0461254498 64.9188 + 26 -154.2064935219 0.473E-03 0.7426685252 0.0460921807 66.8662 + 27 -154.2065901228 0.465E-03 0.7429144705 0.0461207827 72.2707 + 30 -154.2067336881 0.428E-03 0.7433173208 0.0461644461 83.2887 + 32 -154.2066012509 0.361E-03 0.7424803360 0.0461454274 84.5008 + 39 -154.2068610607 0.319E-03 0.7439447815 0.0461927552 86.7748 + 41 -154.2068970029 0.283E-03 0.7439579228 0.0462084513 92.0680 + 44 -154.2069607297 0.266E-03 0.7442936312 0.0462209830 93.6126 + 45 -154.2069038169 0.267E-03 0.7438955080 0.0462121914 95.5814 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.790375 GB ] [ VIRT MEM : 10.747013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.726288 s ] [ CPU TIME: 22034.088930 s ] <<<<< .. + +* Number of generators 54948 + +.. >>>>> [ RES MEM : 5.790375 GB ] [ VIRT MEM : 10.747013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.726699 s ] [ CPU TIME: 22034.119030 s ] <<<<< .. + +* Number of selectors 54948 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 69065 +* Number of fragmented tasks 11193 +* Number of threads for PT2 72 +* Memory (Gb) 2.070526704043150 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1550786027 0.141E-02 0.6467846339 0.0380742654 21.5245 + 9 -154.1553818178 0.650E-03 0.6457361829 0.0381796534 22.5593 + 12 -154.1555149964 0.490E-03 0.6469735053 0.0381745793 26.1285 + 15 -154.1552164596 0.495E-03 0.6447675952 0.0381404018 31.4953 + 20 -154.1550794070 0.360E-03 0.6448891760 0.0380735443 39.4044 + 27 -154.1551700398 0.258E-03 0.6452586278 0.0380984647 40.7183 + 28 -154.1551292870 0.252E-03 0.6449790208 0.0380917001 42.6258 + 29 -154.1551064868 0.244E-03 0.6448615912 0.0380853524 44.4079 +========== ================= =========== =============== =============== ================= + n_d = 265013 + Using pt2-matching weight in selection + # PT2 weight 1.163411 0.8595412 + # Total weight 2.412373 0.8595412 + +.. >>>>> [ RES MEM : 5.591370 GB ] [ VIRT MEM : 10.551315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.924245 s ] [ CPU TIME: 25322.673688 s ] <<<<< .. + +* Number of generators 184665 + +.. >>>>> [ RES MEM : 5.591370 GB ] [ VIRT MEM : 10.551315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.924948 s ] [ CPU TIME: 25322.725061 s ] <<<<< .. + +* Number of selectors 184665 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.746363 0.5726187 + # Total weight 3.621143 0.5726187 +* Correlation ratio 0.7199063661333149 + +Summary at N_det = 187393 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03254305 -154.00863943 +# Excit. (au) 0.00000000 0.02390362 +# Excit. (eV) 0.00000000 0.65045091 +# PT2 -0.17431815 0.00026422 -0.14646706 0.00024408 +# rPT2 -0.16661912 0.00025255 -0.14109347 0.00023513 +# +# E+PT2 -154.20686120 0.00026422 -154.15510649 0.00024408 +# E+rPT2 -154.19916216 0.00025255 -154.14973289 0.00023513 +# Excit. (au) 0.00000000 0.00037366 0.05175471 0.00035971 +# Excit. (eV) 0.00000000 0.01016791 1.40831804 0.00978810 +# ============ ============================= ============================= + + N_det = 187393 + N_states = 2 + N_sop = 23553 + + * State 1 + < S^2 > = 3.901835756675086E-010 + E = -154.032543046107 + Variance = 0.743576970067179 + PT norm = 0.214959079970224 + PT2 = -0.174318154171599 + rPT2 = -0.166619116975862 + E+PT2 = -154.206861200278 +/- 2.642200627841640E-004 + E+rPT2 = -154.199162163082 +/- 2.525503654947320E-004 + + * State 2 + < S^2 > = 3.020718785093984E-012 + E = -154.008639425116 + Variance = 0.644861591177417 + PT norm = 0.195154688498245 + PT2 = -0.146467061710959 + rPT2 = -0.141093467282136 + E+PT2 = -154.155106486827 +/- 2.440820492161125E-004 + E+rPT2 = -154.149732892398 +/- 2.351271488820575E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.390362099032473E-002 0.650450911931222 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.175471345096402E-002 1.40831803577142 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.942927068404401E-002 1.34503949027410 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.221798322799 + Vee = 148.941740865373 + Vecp = 0.000000000000000E+000 + T = 153.797694804275 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.284661129818 + Vee = 149.024517664746 + Vecp = 0.000000000000000E+000 + T = 153.801684432910 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2274 -154.23173384 + -0.2860 -154.23149802 + -0.3408 -154.23108926 + -0.3940 -154.23254003 + -0.4924 -154.24336990 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2061 -154.17717131 0.05456253 1.48472251 + -0.2818 -154.17535775 0.05614028 1.52765535 + -0.3537 -154.17381375 0.05727551 1.55854650 + -0.4042 -154.17337836 0.05916167 1.60987179 + -0.4771 -154.17799263 0.06537727 1.77900687 + =========== =================== =================== =================== + +* Number of unique beta determinants 64128 +* Number of unique alpha determinants 64128 + +.. >>>>> [ RES MEM : 5.700520 GB ] [ VIRT MEM : 10.668785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.895236 s ] [ CPU TIME: 25965.390096 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 452412 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7895589508116245 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0325430700 0.000000 0.189E-01 -154.0086394282 0.000000 0.149E-01 + 2 -154.0935482671 0.000004 0.674E-03 -154.0562584699 0.000002 0.539E-03 + 3 -154.0942072768 0.000001 0.936E-04 -154.0567123149 0.000000 0.641E-04 + 4 -154.0942891303 0.000000 0.335E-05 -154.0567726098 0.000000 0.137E-05 + 5 -154.0942950401 0.000000 0.385E-06 -154.0567751059 0.000000 0.137E-06 + 6 -154.0942956155 0.000000 0.224E-07 -154.0567752884 0.000000 0.924E-08 + 7 -154.0942956591 0.000000 0.132E-08 -154.0567753050 0.000000 0.574E-09 + 8 -154.0942956616 0.000000 0.112E-09 -154.0567753061 0.000000 0.295E-10 + 9 -154.0942956617 0.000000 0.562E-11 -154.0567753061 0.000000 0.159E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.266693 GB ] [ VIRT MEM : 11.291302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.262396 s ] [ CPU TIME: 31440.752768 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.862370 GB ] [ VIRT MEM : 10.784454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.354468 s ] [ CPU TIME: 31447.366484 s ] <<<<< .. + +* Energy of state 1 -154.0942956617405 +* S^2 of state 1 0.1293195832764508E-10 +* Energy of state 2 -154.0567753061390 +* S^2 of state 2 0.2758629209022438E-11 +* Saved determinants 452412 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.746363 0.5726187 + # Total weight 3.635031 0.5726187 + +.. >>>>> [ RES MEM : 5.793457 GB ] [ VIRT MEM : 10.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.444941 s ] [ CPU TIME: 31564.404755 s ] <<<<< .. + +* Number of generators 447620 + +.. >>>>> [ RES MEM : 5.793457 GB ] [ VIRT MEM : 10.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.446250 s ] [ CPU TIME: 31564.499343 s ] <<<<< .. + +* Number of selectors 447620 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.0942956617405 +* PT2 Energy denominator -154.0567753061390 + +.. >>>>> [ RES MEM : 5.946476 GB ] [ VIRT MEM : 10.869061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.787655 s ] [ CPU TIME: 31589.018596 s ] <<<<< .. + +* Number of generators 341437 + +.. >>>>> [ RES MEM : 5.946476 GB ] [ VIRT MEM : 10.869061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.788720 s ] [ CPU TIME: 31589.095792 s ] <<<<< .. + +* Number of selectors 341437 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* Number of tasks 496617 +* Number of fragmented tasks 29510 +* Number of threads for PT2 72 +* Memory (Gb) 4.984997060112655 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2148385443 0.337E-03 0.5770600508 0.0282617219 50.6387 + 4 -154.2143750272 0.577E-03 0.5742822020 0.0281665505 73.7945 + 6 -154.2149772484 0.998E-03 0.5791149864 0.0282382761 78.8227 + 7 -154.2154013766 0.946E-03 0.5807612616 0.0283529586 80.1547 + 9 -154.2155863101 0.728E-03 0.5811967015 0.0284177838 90.5748 + 10 -154.2156771264 0.666E-03 0.5806114875 0.0284809977 98.4288 + 13 -154.2152959191 0.551E-03 0.5769390088 0.0284416023 102.0737 + 14 -154.2153867469 0.518E-03 0.5779373078 0.0284481282 108.0957 + 15 -154.2157485502 0.591E-03 0.5797107104 0.0285207875 113.1940 + 17 -154.2155761551 0.542E-03 0.5789206727 0.0284827008 118.9947 + 18 -154.2152820873 0.591E-03 0.5778317936 0.0284048399 126.5667 + 20 -154.2149643591 0.576E-03 0.5759329363 0.0283476513 136.1711 + 23 -154.2144492668 0.567E-03 0.5724947571 0.0282651135 138.0737 + 24 -154.2145046381 0.545E-03 0.5726010504 0.0282849351 140.3968 + 25 -154.2143374792 0.549E-03 0.5718384651 0.0282424227 145.4318 + 27 -154.2143532978 0.508E-03 0.5713277948 0.0282627752 151.4237 + 28 -154.2143850557 0.478E-03 0.5714554687 0.0282730155 154.2123 + 29 -154.2142630483 0.477E-03 0.5708071816 0.0282499003 158.4767 + 30 -154.2142516503 0.461E-03 0.5707289464 0.0282456908 164.1318 + 32 -154.2143205192 0.393E-03 0.5709675433 0.0282615314 168.3527 + 33 -154.2143268913 0.381E-03 0.5710481438 0.0282618010 173.9698 + 34 -154.2142697757 0.374E-03 0.5708342249 0.0282464867 176.5467 + 35 -154.2142382161 0.364E-03 0.5705453574 0.0282445157 180.3337 + 37 -154.2142545671 0.353E-03 0.5709890922 0.0282342035 196.3227 + 43 -154.2142786522 0.338E-03 0.5709181966 0.0282448021 210.1271 + 47 -154.2141936756 0.279E-03 0.5702447122 0.0282339135 213.8304 + 48 -154.2141714721 0.274E-03 0.5700811152 0.0282299422 217.4057 + 50 -154.2142349011 0.259E-03 0.5705952095 0.0282392369 220.4347 + 51 -154.2142558031 0.255E-03 0.5706638226 0.0282432224 225.0407 + 52 -154.2142459639 0.250E-03 0.5705054016 0.0282430508 226.3317 + 54 -154.2142414874 0.241E-03 0.5704619069 0.0282432930 229.7067 + 55 -154.2141816923 0.244E-03 0.5701632649 0.0282296541 231.4787 + 58 -154.2141962527 0.234E-03 0.5702356198 0.0282355615 242.0343 + 59 -154.2141407115 0.236E-03 0.5699009908 0.0282249518 243.7138 + 64 -154.2140982063 0.210E-03 0.5697155571 0.0282185982 244.8321 + 65 -154.2140859052 0.208E-03 0.5695592224 0.0282179642 246.3887 + 68 -154.2142066640 0.192E-03 0.5700721171 0.0282482227 253.0657 + 69 -154.2142296652 0.191E-03 0.5701563049 0.0282539698 257.6424 + 74 -154.2141124489 0.188E-03 0.5695159307 0.0282311202 265.1939 + 75 -154.2140945451 0.186E-03 0.5693436139 0.0282298927 267.8945 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.626633 GB ] [ VIRT MEM : 11.129417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727.579544 s ] [ CPU TIME: 50809.596840 s ] <<<<< .. + +* Number of generators 106729 + +.. >>>>> [ RES MEM : 6.626633 GB ] [ VIRT MEM : 11.129417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727.580099 s ] [ CPU TIME: 50809.635227 s ] <<<<< .. + +* Number of selectors 106729 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 147505 +* Number of fragmented tasks 16600 +* Number of threads for PT2 72 +* Memory (Gb) 4.972472577653825 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1602413067 0.154E-02 0.5091631955 0.0236951559 22.4428 + 6 -154.1600816551 0.870E-03 0.5061361195 0.0237776456 25.2939 + 7 -154.1600849174 0.729E-03 0.5070150241 0.0237558481 27.5365 + 8 -154.1602247014 0.637E-03 0.5083648844 0.0237633847 34.4325 + 11 -154.1602597631 0.452E-03 0.5078672601 0.0237741497 36.3090 + 12 -154.1606579599 0.579E-03 0.5100905859 0.0238486327 41.0772 + 14 -154.1604912054 0.493E-03 0.5091627648 0.0238222942 49.3529 + 17 -154.1607395977 0.435E-03 0.5099297253 0.0238916541 52.5228 + 20 -154.1607426805 0.385E-03 0.5095851528 0.0239123131 54.0278 + 22 -154.1607550697 0.359E-03 0.5092457080 0.0239262590 56.3158 + 23 -154.1608187594 0.349E-03 0.5096686029 0.0239409278 58.2535 + 24 -154.1606798600 0.325E-03 0.5089997590 0.0239102319 59.5819 + 25 -154.1606084891 0.320E-03 0.5085220817 0.0238977156 61.0838 + 27 -154.1606459052 0.306E-03 0.5092049875 0.0238864982 66.3210 + 29 -154.1606823814 0.291E-03 0.5090806651 0.0239079179 76.3768 + 34 -154.1606847249 0.263E-03 0.5095781367 0.0238992557 77.8199 + 35 -154.1606581297 0.257E-03 0.5094982066 0.0238912921 79.7629 + 36 -154.1605356620 0.268E-03 0.5087735004 0.0238715914 80.8188 + 38 -154.1606308091 0.267E-03 0.5094778792 0.0238829987 83.2732 + 39 -154.1607044631 0.271E-03 0.5098665606 0.0238999847 84.7296 + 40 -154.1607509872 0.268E-03 0.5103220223 0.0239021388 85.8459 + 41 -154.1605839046 0.282E-03 0.5095007778 0.0238662657 87.9801 + 42 -154.1605784709 0.275E-03 0.5097258124 0.0238561958 90.6329 + 43 -154.1605109831 0.277E-03 0.5093244177 0.0238440900 92.7949 + 46 -154.1605315050 0.274E-03 0.5099393330 0.0238336253 94.1269 + 47 -154.1605113158 0.269E-03 0.5096238306 0.0238369234 97.5984 + 49 -154.1605446720 0.260E-03 0.5097404833 0.0238461651 98.9119 + 50 -154.1605168358 0.228E-03 0.5096592414 0.0238388686 101.5731 + 51 -154.1605072041 0.223E-03 0.5095343723 0.0238394523 103.5259 + 53 -154.1604815914 0.218E-03 0.5094734372 0.0238331062 104.5592 + 54 -154.1604865162 0.214E-03 0.5094492644 0.0238360996 106.5858 + 56 -154.1604608670 0.208E-03 0.5094017862 0.0238294069 108.1356 + 58 -154.1603598642 0.204E-03 0.5090173451 0.0238039687 110.1098 + 60 -154.1602901385 0.212E-03 0.5086578961 0.0237901037 111.4828 + 61 -154.1602988916 0.209E-03 0.5088197467 0.0237892746 112.7788 + 63 -154.1602860637 0.203E-03 0.5086569603 0.0237890644 117.2123 +========== ================= =========== =============== =============== ================= + n_d = 639807 + Using pt2-matching weight in selection + # PT2 weight 1.746363 0.5726187 + # Total weight 3.635031 0.5726187 + +.. >>>>> [ RES MEM : 6.555641 GB ] [ VIRT MEM : 10.668884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 846.380280 s ] [ CPU TIME: 59281.716918 s ] <<<<< .. + +* Number of generators 447620 + +.. >>>>> [ RES MEM : 6.555641 GB ] [ VIRT MEM : 10.668884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 846.381560 s ] [ CPU TIME: 59281.808082 s ] <<<<< .. + +* Number of selectors 447620 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 2.250532 0.4443393 + # Total weight 4.684454 0.4443393 +* Correlation ratio 0.8079020776836512 + +Summary at N_det = 452412 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09429566 -154.05677531 +# Excit. (au) 0.00000000 0.03752036 +# Excit. (eV) 0.00000000 1.02098128 +# PT2 -0.11979888 0.00018607 -0.10351381 0.00018432 +# rPT2 -0.11650982 0.00018096 -0.10110883 0.00018003 +# +# E+PT2 -154.21409455 0.00018607 -154.16028911 0.00018432 +# E+rPT2 -154.21080549 0.00018096 -154.15788414 0.00018003 +# Excit. (au) 0.00000000 0.00026314 0.05380543 0.00026191 +# Excit. (eV) 0.00000000 0.00716050 1.46412091 0.00712680 +# ============ ============================= ============================= + + N_det = 452412 + N_states = 2 + N_sop = 49764 + + * State 1 + < S^2 > = 1.293195832764508E-011 + E = -154.094295661740 + Variance = 0.569343613891418 + PT norm = 0.168017536756458 + PT2 = -0.119798883354690 + rPT2 = -0.116509823542516 + E+PT2 = -154.214094545095 +/- 1.860704654939288E-004 + E+rPT2 = -154.210805485283 +/- 1.809619296449211E-004 + + * State 2 + < S^2 > = 2.758629209022438E-012 + E = -154.056775306139 + Variance = 0.508801254871927 + PT norm = 0.154227113905254 + PT2 = -0.103513808616754 + rPT2 = -0.101108833630706 + E+PT2 = -154.160289114756 +/- 1.843151472037665E-004 + E+rPT2 = -154.157884139770 +/- 1.800328845327451E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.752035560145828E-002 1.02098127839420 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.380543033939479E-002 1.46412090642154 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.292134551325489E-002 1.44006372355288 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.243965070707 + Vee = 148.866770433055 + Vecp = 0.000000000000000E+000 + T = 153.833079368866 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.322191082450 + Vee = 148.981088433034 + Vecp = 0.000000000000000E+000 + T = 153.834507736232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1666 -154.23787754 + -0.2274 -154.23508686 + -0.2860 -154.23394538 + -0.3408 -154.23316412 + -0.3940 -154.23368005 + -0.4924 -154.24061655 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1411 -154.17849614 0.05938140 1.61585088 + -0.2061 -154.17777927 0.05730759 1.55941951 + -0.2818 -154.17647278 0.05747259 1.56390950 + -0.3537 -154.17522523 0.05793889 1.57659820 + -0.4042 -154.17473029 0.05894977 1.60410547 + -0.4771 -154.17764587 0.06297068 1.71352021 + =========== =================== =================== =================== + +* Number of unique beta determinants 138114 +* Number of unique alpha determinants 138114 + +.. >>>>> [ RES MEM : 6.613453 GB ] [ VIRT MEM : 10.812542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 878.731878 s ] [ CPU TIME: 61584.540788 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1092229 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.856652524322271 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0942956943 0.000000 0.890E-02 -154.0567753486 0.000000 0.601E-02 + 2 -154.1244453337 0.000002 0.672E-03 -154.0766151892 0.000001 0.143E-03 + 3 -154.1251465575 0.000002 0.706E-04 -154.0768164234 0.000000 0.202E-04 + 4 -154.1253781658 0.000000 0.360E-04 -154.0768363543 0.000000 0.277E-05 + 5 -154.1254212959 0.000000 0.111E-05 -154.0768396183 0.000000 0.447E-06 + 6 -154.1254237386 0.000000 0.105E-06 -154.0768402142 0.000000 0.243E-07 + 7 -154.1254239281 0.000000 0.790E-08 -154.0768402608 0.000000 0.127E-08 + 8 -154.1254239437 0.000000 0.872E-09 -154.0768402631 0.000000 0.782E-10 + 9 -154.1254239452 0.000000 0.130E-09 -154.0768402632 0.000000 0.485E-11 + 10 -154.1254239455 0.000000 0.185E-10 -154.0768402633 0.000000 0.496E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.755127 GB ] [ VIRT MEM : 12.146770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1188.164234 s ] [ CPU TIME: 83411.608804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.566822 GB ] [ VIRT MEM : 10.762463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1188.291437 s ] [ CPU TIME: 83417.070686 s ] <<<<< .. + +* Energy of state 1 -154.1254239454896 +* S^2 of state 1 0.6253122226560350E-10 +* Energy of state 2 -154.0768402632518 +* S^2 of state 2 0.1667210377723960E-11 +* Saved determinants 1092229 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.250532 0.4443393 + # Total weight 4.771697 0.4443393 + +.. >>>>> [ RES MEM : 6.486149 GB ] [ VIRT MEM : 10.595451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1204.941144 s ] [ CPU TIME: 83641.049514 s ] <<<<< .. + +* Number of generators 1079741 + +.. >>>>> [ RES MEM : 6.486149 GB ] [ VIRT MEM : 10.595451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1204.943828 s ] [ CPU TIME: 83641.235652 s ] <<<<< .. + +* Number of selectors 1079741 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 +* PT2 Energy denominator -154.1254239454896 +* PT2 Energy denominator -154.0768402632518 + +.. >>>>> [ RES MEM : 6.830761 GB ] [ VIRT MEM : 10.939819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1205.996251 s ] [ CPU TIME: 83706.132458 s ] <<<<< .. + +* Number of generators 911538 + +.. >>>>> [ RES MEM : 6.830761 GB ] [ VIRT MEM : 10.939819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1205.998565 s ] [ CPU TIME: 83706.296865 s ] <<<<< .. + +* Number of selectors 911538 +* Number of comb teeth 100 +* pt2_n_tasks_max 92 +* Number of tasks 1342756 +* Number of fragmented tasks 39066 +* Number of threads for PT2 72 +* Memory (Gb) 12.01469208769500 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2210330749 0.898E-03 0.4970023173 0.0203009609 142.8349 + 4 -154.2202691509 0.101E-02 0.4917338879 0.0201858056 159.5590 + 5 -154.2209534129 0.106E-02 0.4956780367 0.0203154515 170.9659 + 6 -154.2209414328 0.877E-03 0.4947138841 0.0203480969 188.1879 + 8 -154.2207167249 0.692E-03 0.4915821619 0.0203547176 220.3749 + 9 -154.2207466042 0.608E-03 0.4916313912 0.0203689920 238.0239 + 11 -154.2212362873 0.583E-03 0.4940348664 0.0204868169 240.5639 + 12 -154.2211610890 0.536E-03 0.4940777350 0.0204684708 243.3619 + 13 -154.2211356859 0.493E-03 0.4937905458 0.0204629645 259.0939 + 14 -154.2212570845 0.472E-03 0.4945536479 0.0204795938 295.9774 + 17 -154.2215510970 0.409E-03 0.4959920135 0.0205365316 301.8489 + 18 -154.2214383910 0.402E-03 0.4955939196 0.0205104726 323.0560 + 20 -154.2212295235 0.401E-03 0.4946684462 0.0204547436 331.6371 + 22 -154.2211285153 0.410E-03 0.4938275891 0.0204401781 349.1500 + 25 -154.2210426234 0.411E-03 0.4938746030 0.0204052324 377.8819 + 26 -154.2209795823 0.400E-03 0.4932383954 0.0204003420 391.3764 + 27 -154.2212759634 0.417E-03 0.4944247524 0.0204794653 397.9009 + 29 -154.2213888592 0.403E-03 0.4946254748 0.0205149499 402.6950 + 30 -154.2212930118 0.401E-03 0.4941046498 0.0204939888 437.5251 + 33 -154.2211466824 0.385E-03 0.4932999599 0.0204617813 447.9121 + 34 -154.2210379760 0.352E-03 0.4926637983 0.0204395722 474.9402 + 37 -154.2209958125 0.355E-03 0.4923853707 0.0204330653 478.5575 + 38 -154.2209946055 0.345E-03 0.4924268385 0.0204305269 497.5540 + 42 -154.2210948726 0.307E-03 0.4930154694 0.0204585878 506.4299 + 43 -154.2211613359 0.307E-03 0.4932322369 0.0204769235 525.3900 + 45 -154.2211743226 0.293E-03 0.4933874683 0.0204791564 540.7157 + 47 -154.2211192740 0.275E-03 0.4928873244 0.0204724352 545.7059 + 48 -154.2210701022 0.274E-03 0.4926440731 0.0204606389 554.5039 + 49 -154.2211392390 0.277E-03 0.4931953176 0.0204684369 570.7771 + 51 -154.2211133287 0.270E-03 0.4932683096 0.0204560068 579.1779 + 54 -154.2211102499 0.256E-03 0.4933795401 0.0204500868 585.6660 + 55 -154.2210570329 0.257E-03 0.4930993697 0.0204394036 600.3299 + 58 -154.2209713433 0.247E-03 0.4929071363 0.0204088240 610.6409 + 60 -154.2209816955 0.241E-03 0.4928545504 0.0204130417 616.1639 + 61 -154.2210280422 0.241E-03 0.4930338056 0.0204234312 628.7709 + 63 -154.2210518518 0.234E-03 0.4930973695 0.0204326704 633.0060 + 64 -154.2211091484 0.237E-03 0.4933478519 0.0204460306 644.6399 + 67 -154.2211665595 0.237E-03 0.4936537137 0.0204564918 649.0773 + 68 -154.2211678534 0.234E-03 0.4937200950 0.0204554131 651.1387 + 69 -154.2211673511 0.230E-03 0.4939236475 0.0204499110 674.5129 + 70 -154.2211759566 0.227E-03 0.4939186908 0.0204523158 677.9869 + 71 -154.2211622832 0.224E-03 0.4938168444 0.0204510758 679.6009 + 73 -154.2211322748 0.220E-03 0.4935992571 0.0204472396 686.9610 + 74 -154.2211360102 0.217E-03 0.4935329861 0.0204507248 702.1311 + 76 -154.2212052671 0.217E-03 0.4941172964 0.0204569637 725.4249 + 81 -154.2211936021 0.212E-03 0.4942953065 0.0204483929 728.1167 + 82 -154.2212272931 0.212E-03 0.4944424760 0.0204560860 742.8689 + 85 -154.2212027177 0.211E-03 0.4943352306 0.0204495948 751.6700 + 86 -154.2211962292 0.208E-03 0.4941877818 0.0204515798 784.7620 + 89 -154.2212284760 0.203E-03 0.4944544194 0.0204558113 799.0080 + 91 -154.2211669530 0.195E-03 0.4940824083 0.0204446905 800.7659 + 93 -154.2211779972 0.191E-03 0.4942846642 0.0204414300 803.0099 + 94 -154.2211748465 0.189E-03 0.4941960322 0.0204428501 807.5485 + 97 -154.2211865357 0.188E-03 0.4942040479 0.0204449917 815.9811 + 100 -154.2212151848 0.184E-03 0.4944971911 0.0204463911 822.6353 + 104 -154.2212783368 0.180E-03 0.4947644280 0.0204596973 840.7361 + 107 -154.2212583069 0.168E-03 0.4948318076 0.0204500822 848.0310 + 110 -154.2212882128 0.169E-03 0.4949922766 0.0204559134 868.3909 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.295189 GB ] [ VIRT MEM : 11.492577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2080.023146 s ] [ CPU TIME: 145845.855263 s ] <<<<< .. + +* Number of generators 170057 + +.. >>>>> [ RES MEM : 7.295189 GB ] [ VIRT MEM : 11.492577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2080.023834 s ] [ CPU TIME: 145845.906051 s ] <<<<< .. + +* Number of selectors 170057 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 244050 +* Number of fragmented tasks 19783 +* Number of threads for PT2 72 +* Memory (Gb) 11.97519509639591 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1638645682 0.512E-03 0.4570190547 0.0183335882 29.3608 + 4 -154.1636974576 0.389E-03 0.4536059080 0.0183863703 33.3018 + 5 -154.1633724817 0.457E-03 0.4530279706 0.0182949299 37.6878 + 6 -154.1631213597 0.453E-03 0.4532048245 0.0181909134 44.4159 + 7 -154.1635103996 0.556E-03 0.4557528903 0.0182447814 46.2439 + 8 -154.1636181474 0.467E-03 0.4566287721 0.0182786328 47.9388 + 9 -154.1633343453 0.504E-03 0.4547526533 0.0182219137 55.3038 + 11 -154.1632065960 0.531E-03 0.4537696032 0.0181945837 56.4058 + 12 -154.1634461049 0.580E-03 0.4552412559 0.0182326671 59.9918 + 13 -154.1633881713 0.535E-03 0.4545658732 0.0182302682 65.0448 + 14 -154.1636076712 0.543E-03 0.4566944268 0.0182378851 67.6038 + 15 -154.1633352112 0.576E-03 0.4539388409 0.0182334000 70.0278 + 18 -154.1633034100 0.479E-03 0.4537789484 0.0182280450 74.5468 + 19 -154.1632224964 0.460E-03 0.4533449233 0.0182124600 80.3510 + 20 -154.1632829629 0.442E-03 0.4541284605 0.0182089710 82.4188 + 22 -154.1632197316 0.438E-03 0.4536991687 0.0182018649 88.2458 + 24 -154.1633381989 0.412E-03 0.4538393291 0.0182341428 92.1168 + 25 -154.1633638533 0.396E-03 0.4539035752 0.0182414147 102.2028 + 29 -154.1632529587 0.378E-03 0.4534535131 0.0182113907 106.4458 + 30 -154.1632621565 0.365E-03 0.4534214361 0.0182137236 109.2079 + 31 -154.1632684443 0.353E-03 0.4533776236 0.0182200119 110.9568 + 32 -154.1632858981 0.342E-03 0.4535340066 0.0182201531 112.5614 + 33 -154.1632253325 0.337E-03 0.4529454090 0.0182137350 117.4028 + 34 -154.1633072552 0.327E-03 0.4533437282 0.0182295672 120.7468 + 35 -154.1632513487 0.323E-03 0.4527797188 0.0182260715 122.8458 + 38 -154.1632980991 0.299E-03 0.4526510687 0.0182478228 127.5768 + 40 -154.1634898600 0.330E-03 0.4541360933 0.0182704816 135.5178 + 41 -154.1634751866 0.322E-03 0.4541881225 0.0182616790 147.1788 + 48 -154.1635951289 0.307E-03 0.4552217056 0.0182735430 149.9353 + 49 -154.1634913781 0.282E-03 0.4549025972 0.0182429707 151.2838 + 50 -154.1634673338 0.278E-03 0.4547611832 0.0182365432 153.7828 + 51 -154.1634258969 0.275E-03 0.4544693857 0.0182311376 158.2188 + 54 -154.1632913799 0.272E-03 0.4535951784 0.0182089669 162.0631 + 55 -154.1633373403 0.269E-03 0.4539444738 0.0182173434 163.7958 + 58 -154.1633207272 0.260E-03 0.4536825063 0.0182202256 169.4258 + 60 -154.1632743591 0.253E-03 0.4534182071 0.0182098812 170.8428 + 62 -154.1632556946 0.246E-03 0.4531730747 0.0182100311 173.8398 + 64 -154.1632007056 0.230E-03 0.4528999675 0.0181976678 174.9608 + 65 -154.1632004882 0.227E-03 0.4528333546 0.0182006469 178.5488 + 69 -154.1632315528 0.231E-03 0.4535238090 0.0181937907 181.1041 + 71 -154.1632517463 0.230E-03 0.4536569526 0.0181976229 188.6335 + 74 -154.1632336121 0.208E-03 0.4535336773 0.0181946002 191.2238 + 76 -154.1632231497 0.203E-03 0.4535044748 0.0181907498 192.2458 + 77 -154.1632396058 0.201E-03 0.4536335662 0.0181934458 196.4768 + 78 -154.1632300424 0.198E-03 0.4535591702 0.0181934207 197.9076 + 80 -154.1632096054 0.197E-03 0.4533828722 0.0181914176 201.8068 + 83 -154.1632161135 0.191E-03 0.4535019933 0.0181900685 205.9622 + 85 -154.1632346073 0.191E-03 0.4536884703 0.0181913217 207.1158 + 86 -154.1632390535 0.189E-03 0.4536467278 0.0181943358 209.8588 + 87 -154.1632378957 0.187E-03 0.4536102441 0.0181949670 212.8018 + 89 -154.1632373361 0.183E-03 0.4537198061 0.0181921035 217.0268 + 92 -154.1632450203 0.178E-03 0.4539326162 0.0181892873 220.0808 + 93 -154.1632860706 0.181E-03 0.4543069431 0.0181929260 222.5648 + 96 -154.1632720460 0.177E-03 0.4541269688 0.0181924720 224.2868 + 97 -154.1632452347 0.177E-03 0.4539307116 0.0181885604 228.9188 + 98 -154.1632405254 0.175E-03 0.4539075375 0.0181872300 230.9068 + 103 -154.1632273487 0.169E-03 0.4538378336 0.0181829716 236.3718 + 104 -154.1632511620 0.169E-03 0.4539571980 0.0181889666 237.6349 + 107 -154.1632334735 0.160E-03 0.4537676877 0.0181884086 240.6178 + 109 -154.1632096327 0.159E-03 0.4535400764 0.0181868139 241.8725 + 111 -154.1631870722 0.159E-03 0.4533280335 0.0181855760 244.8629 + 112 -154.1631808822 0.157E-03 0.4532830221 0.0181841135 246.2532 + 113 -154.1631644507 0.157E-03 0.4531978932 0.0181810134 247.5728 + 114 -154.1631723415 0.156E-03 0.4531796222 0.0181840811 249.8118 + 117 -154.1631800517 0.152E-03 0.4532225952 0.0181854899 251.2978 +========== ================= =========== =============== =============== ================= + n_d = 1544645 + Using pt2-matching weight in selection + # PT2 weight 2.250532 0.4443393 + # Total weight 4.771697 0.4443393 + +.. >>>>> [ RES MEM : 7.453484 GB ] [ VIRT MEM : 11.540085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2340.934283 s ] [ CPU TIME: 164465.867524 s ] <<<<< .. + +* Number of generators 1079741 + +.. >>>>> [ RES MEM : 7.453484 GB ] [ VIRT MEM : 11.540085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2340.936979 s ] [ CPU TIME: 164466.061601 s ] <<<<< .. + +* Number of selectors 1079741 +* Number of comb teeth 100 +* pt2_n_tasks_max 108 + Using pt2-matching weight in selection + # PT2 weight 2.269632 0.4406000 + # Total weight 4.812193 0.4406000 +* Correlation ratio 0.8472614474717451 + +Summary at N_det = 1092229 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12542395 -154.07684026 +# Excit. (au) 0.00000000 0.04858368 +# Excit. (eV) 0.00000000 1.32202985 +# PT2 -0.09586808 0.00016742 -0.08633979 0.00015248 +# rPT2 -0.09394599 0.00016407 -0.08479770 0.00014976 +# +# E+PT2 -154.22129203 0.00016742 -154.16318005 0.00015248 +# E+rPT2 -154.21936993 0.00016407 -154.16163796 0.00014976 +# Excit. (au) 0.00000000 0.00023677 0.05811198 0.00022645 +# Excit. (eV) 0.00000000 0.00644295 1.58130805 0.00616215 +# ============ ============================= ============================= + + N_det = 1092229 + N_states = 2 + N_sop = 97798 + + * State 1 + < S^2 > = 6.253122226560350E-011 + E = -154.125423945490 + Variance = 0.494907741613844 + PT norm = 0.143036944539873 + PT2 = -9.586808294653398E-002 + rPT2 = -9.394598865008309E-002 + E+PT2 = -154.221292028436 +/- 1.674245760480373E-004 + E+rPT2 = -154.219369934140 +/- 1.640678194214641E-004 + + * State 2 + < S^2 > = 1.667210377723960E-012 + E = -154.076840263252 + Variance = 0.453222595193784 + PT norm = 0.134853586982882 + PT2 = -8.633978844320159E-002 + rPT2 = -8.479770071149130E-002 + E+PT2 = -154.163180051695 +/- 1.524819795101163E-004 + E+rPT2 = -154.161637963963 +/- 1.497585469635548E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.858368223776210E-002 1.32202984766701 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.811197674109450E-002 1.58130804871239 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.773197017634857E-002 1.57096753935279 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.402743140231 + Vee = 148.946849174926 + Vecp = 0.000000000000000E+000 + T = 153.880650412771 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.330991424730 + Vee = 148.958441403122 + Vecp = 0.000000000000000E+000 + T = 153.845890151312 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1165 -154.25502857 + -0.1666 -154.24377431 + -0.2274 -154.23954190 + -0.2860 -154.23761235 + -0.3408 -154.23638525 + -0.3940 -154.23628698 + -0.4924 -154.24096485 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1011 -154.18115320 0.07387537 2.01025196 + -0.1411 -154.17931290 0.06446141 1.75408503 + -0.2061 -154.17839535 0.06114655 1.66388309 + -0.2818 -154.17723121 0.06038114 1.64305513 + -0.3537 -154.17613778 0.06024747 1.63941770 + -0.4042 -154.17564787 0.06063912 1.65007506 + -0.4771 -154.17775984 0.06320501 1.71989655 + =========== =================== =================== =================== + +* Number of unique beta determinants 306670 +* Number of unique alpha determinants 306670 + +.. >>>>> [ RES MEM : 7.691898 GB ] [ VIRT MEM : 12.112503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2449.546888 s ] [ CPU TIME: 172100.489081 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2636943 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.403197985142469 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1254239737 0.000000 0.360E-02 -154.0768402792 0.000000 0.233E-02 + 2 -154.1381380317 0.000001 0.524E-03 -154.0847354565 0.000000 0.939E-04 + 3 -154.1385812569 0.000001 0.907E-04 -154.0848569273 0.000000 0.141E-04 + 4 -154.1388016508 0.000001 0.489E-04 -154.0848843362 0.000000 0.377E-05 + 5 -154.1388881466 0.000000 0.225E-05 -154.0848892685 0.000000 0.599E-06 + 6 -154.1388943597 0.000000 0.342E-06 -154.0848898552 0.000000 0.201E-07 + 7 -154.1388950165 0.000000 0.297E-07 -154.0848898927 0.000000 0.101E-08 + 8 -154.1388950834 0.000000 0.505E-08 -154.0848898946 0.000000 0.709E-10 + 9 -154.1388950921 0.000000 0.591E-09 -154.0848898948 0.000000 0.502E-11 + 10 -154.1388950935 0.000000 0.824E-10 -154.0848898948 0.000000 0.430E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.433445 GB ] [ VIRT MEM : 15.269321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3507.516795 s ] [ CPU TIME: 246027.353622 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.958118 GB ] [ VIRT MEM : 12.321068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3507.799078 s ] [ CPU TIME: 246034.119927 s ] <<<<< .. + +* Energy of state 1 -154.1388950934741 +* S^2 of state 1 0.1368324379112717E-09 +* Energy of state 2 -154.0848898947644 +* S^2 of state 2 0.8698637491150356E-12 +* Saved determinants 2636943 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.269632 0.4406000 + # Total weight 4.913820 0.4406000 + +.. >>>>> [ RES MEM : 7.192226 GB ] [ VIRT MEM : 11.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3548.790932 s ] [ CPU TIME: 246537.753920 s ] <<<<< .. + +* Number of generators 2591893 + +.. >>>>> [ RES MEM : 7.192226 GB ] [ VIRT MEM : 11.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3548.797130 s ] [ CPU TIME: 246538.193157 s ] <<<<< .. + +* Number of selectors 2591893 +* Number of comb teeth 100 +* pt2_n_tasks_max 260 +* PT2 Energy denominator -154.1388950934741 +* PT2 Energy denominator -154.0848898947644 + +.. >>>>> [ RES MEM : 8.084248 GB ] [ VIRT MEM : 12.169716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3551.097008 s ] [ CPU TIME: 246646.855292 s ] <<<<< .. + +* Number of generators 2338322 + +.. >>>>> [ RES MEM : 8.084248 GB ] [ VIRT MEM : 12.169716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3551.102570 s ] [ CPU TIME: 246647.255429 s ] <<<<< .. + +* Number of selectors 2338322 +* Number of comb teeth 100 +* pt2_n_tasks_max 234 +* Number of tasks 3298705 +* Number of fragmented tasks 45025 +* Number of threads for PT2 72 +* Memory (Gb) 28.02651954047382 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2258401270 0.554E-03 0.4679247522 0.0175958830 357.0827 + 4 -154.2250826404 0.922E-03 0.4608417596 0.0175481240 440.1008 + 6 -154.2247316724 0.595E-03 0.4594703224 0.0174395342 496.7479 + 7 -154.2247679573 0.500E-03 0.4592511945 0.0174545465 527.9658 + 8 -154.2247493545 0.433E-03 0.4585541337 0.0174782952 592.0125 + 9 -154.2249281269 0.422E-03 0.4596044055 0.0175076423 672.8801 + 10 -154.2251296048 0.433E-03 0.4613336930 0.0175327824 687.2348 + 11 -154.2254008669 0.480E-03 0.4629734688 0.0175819227 695.6760 + 12 -154.2254793286 0.444E-03 0.4636067919 0.0175917788 700.3229 + 13 -154.2254387285 0.410E-03 0.4640123765 0.0175708497 724.2612 + 14 -154.2251625864 0.472E-03 0.4624539571 0.0175167023 749.5649 + 15 -154.2251542390 0.452E-03 0.4625394228 0.0175078758 834.6242 + 16 -154.2251834985 0.424E-03 0.4627094368 0.0175117094 859.3554 + 18 -154.2249047221 0.426E-03 0.4608881006 0.0174663177 873.2883 + 19 -154.2249476641 0.405E-03 0.4612371620 0.0174741387 914.6182 + 20 -154.2248878025 0.389E-03 0.4609784127 0.0174609246 922.2879 + 21 -154.2247520748 0.385E-03 0.4602292364 0.0174359557 979.4717 + 23 -154.2246119908 0.404E-03 0.4594181919 0.0174099732 1006.3977 + 24 -154.2245876679 0.388E-03 0.4599213482 0.0173836056 1013.3419 + 25 -154.2245071164 0.381E-03 0.4592796247 0.0173749762 1050.5605 + 26 -154.2246265494 0.385E-03 0.4597822814 0.0174073216 1092.2345 + 27 -154.2245694715 0.382E-03 0.4597016789 0.0173909577 1094.9012 + 28 -154.2248285794 0.451E-03 0.4612932420 0.0174354426 1153.4878 + 29 -154.2247905464 0.437E-03 0.4610744101 0.0174291936 1204.0763 + 32 -154.2247142173 0.405E-03 0.4607036243 0.0174163228 1241.1838 + 33 -154.2247790417 0.398E-03 0.4609874741 0.0174297510 1273.8833 + 34 -154.2247291237 0.389E-03 0.4607595172 0.0174208629 1332.6268 + 36 -154.2245571273 0.357E-03 0.4598040763 0.0173867433 1343.1439 + 37 -154.2245751030 0.347E-03 0.4600163250 0.0173889738 1390.3028 + 40 -154.2246596500 0.327E-03 0.4602332750 0.0174139062 1397.7748 + 41 -154.2247184271 0.324E-03 0.4605822110 0.0174261668 1457.4564 + 42 -154.2247370897 0.317E-03 0.4606165908 0.0174301302 1548.5486 + 44 -154.2246760760 0.302E-03 0.4602875023 0.0174167412 1553.9388 + 45 -154.2246482737 0.297E-03 0.4601082201 0.0174126706 1565.5736 + 47 -154.2247059840 0.289E-03 0.4605765684 0.0174168602 1614.4289 + 48 -154.2246779084 0.284E-03 0.4604563103 0.0174100248 1617.6903 + 49 -154.2245674236 0.273E-03 0.4600931284 0.0173770968 1646.7478 + 50 -154.2245620643 0.268E-03 0.4601198561 0.0173751309 1674.3144 + 52 -154.2245411972 0.258E-03 0.4598967636 0.0173759534 1719.3880 + 55 -154.2245932408 0.254E-03 0.4603181626 0.0173814462 1753.8959 + 58 -154.2246841877 0.245E-03 0.4607461563 0.0174027482 1790.9049 + 62 -154.2248880991 0.252E-03 0.4619949001 0.0174379029 1830.7458 + 63 -154.2249117999 0.249E-03 0.4621492136 0.0174416035 1925.5915 + 70 -154.2248520435 0.225E-03 0.4617082314 0.0174319624 1952.0659 + 71 -154.2249067471 0.229E-03 0.4621965641 0.0174371859 2009.8798 + 74 -154.2249180793 0.220E-03 0.4624704559 0.0174359427 2013.7438 + 75 -154.2249229349 0.217E-03 0.4625950482 0.0174345229 2024.0350 + 76 -154.2249139622 0.214E-03 0.4625213851 0.0174330438 2035.6893 + 77 -154.2248843721 0.213E-03 0.4623982629 0.0174257965 2056.3478 + 79 -154.2249159295 0.218E-03 0.4626719071 0.0174288402 2082.1159 + 80 -154.2249392979 0.214E-03 0.4626979612 0.0174392978 2105.0186 + 82 -154.2249294281 0.209E-03 0.4626882467 0.0174350906 2170.5083 + 86 -154.2249763268 0.204E-03 0.4628312187 0.0174497445 2221.4260 + 87 -154.2249875427 0.202E-03 0.4629413688 0.0174500811 2229.6278 + 89 -154.2250046932 0.199E-03 0.4630827797 0.0174511777 2239.6247 + 90 -154.2250133606 0.197E-03 0.4631122443 0.0174531113 2245.9719 + 91 -154.2249907915 0.196E-03 0.4630660225 0.0174463079 2274.0619 + 92 -154.2249673065 0.196E-03 0.4628652572 0.0174434652 2329.7048 + 97 -154.2249376825 0.181E-03 0.4627993995 0.0174371680 2345.0108 + 100 -154.2249438829 0.176E-03 0.4629419395 0.0174350255 2369.9569 + 101 -154.2249510515 0.174E-03 0.4629967043 0.0174355962 2380.8019 + 103 -154.2249696444 0.172E-03 0.4631585777 0.0174375244 2417.6575 + 104 -154.2249657957 0.170E-03 0.4631602839 0.0174356308 2464.4221 + 105 -154.2249839668 0.170E-03 0.4632035236 0.0174406401 2493.7363 + 113 -154.2250315261 0.161E-03 0.4635697558 0.0174450821 2530.7727 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.462654 GB ] [ VIRT MEM : 14.512028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6094.566754 s ] [ CPU TIME: 427427.936785 s ] <<<<< .. + +* Number of generators 260592 + +.. >>>>> [ RES MEM : 10.462654 GB ] [ VIRT MEM : 14.512028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6094.567656 s ] [ CPU TIME: 427428.002115 s ] <<<<< .. + +* Number of selectors 260592 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 369572 +* Number of fragmented tasks 21261 +* Number of threads for PT2 72 +* Memory (Gb) 27.91585738152266 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1648378279 0.771E-03 0.4326862176 0.0161705498 48.0995 + 4 -154.1640834161 0.975E-03 0.4266893196 0.0160657167 54.7878 + 5 -154.1643581259 0.845E-03 0.4296479043 0.0160565111 58.9337 + 6 -154.1642235679 0.695E-03 0.4298850310 0.0159977620 68.3028 + 8 -154.1647382485 0.689E-03 0.4335732944 0.0160550798 73.6856 + 9 -154.1646931666 0.607E-03 0.4319884639 0.0160941042 79.1235 + 10 -154.1645285684 0.567E-03 0.4296515118 0.0161157772 84.9229 + 11 -154.1645153851 0.511E-03 0.4299351388 0.0161080150 89.1204 + 12 -154.1645695391 0.490E-03 0.4300839871 0.0161281571 90.4204 + 13 -154.1645608636 0.450E-03 0.4298907959 0.0161277543 94.6766 + 14 -154.1644492620 0.431E-03 0.4292365444 0.0161085069 101.2477 + 15 -154.1643941223 0.405E-03 0.4285682471 0.0161055233 104.4469 + 17 -154.1644727932 0.357E-03 0.4285902574 0.0161425239 120.7165 + 19 -154.1645827750 0.349E-03 0.4297696676 0.0161420705 122.1595 + 20 -154.1647597699 0.351E-03 0.4304581936 0.0161830549 127.6469 + 22 -154.1647394472 0.360E-03 0.4307287862 0.0161648132 129.0294 + 23 -154.1647102673 0.344E-03 0.4305872660 0.0161573827 136.0896 + 24 -154.1647469865 0.332E-03 0.4309617325 0.0161573689 140.5586 + 25 -154.1647065349 0.320E-03 0.4307245528 0.0161481074 143.9687 + 27 -154.1647847970 0.321E-03 0.4311711875 0.0161645436 153.2655 + 28 -154.1649189266 0.338E-03 0.4316860028 0.0161994371 159.0494 + 29 -154.1650211751 0.312E-03 0.4323579016 0.0162086176 164.7454 + 30 -154.1650939535 0.310E-03 0.4327095181 0.0162226130 168.6607 + 32 -154.1650354522 0.295E-03 0.4326294620 0.0162013928 172.5564 + 34 -154.1650447090 0.288E-03 0.4330659357 0.0161913620 188.0280 + 35 -154.1650838864 0.276E-03 0.4332682640 0.0162054360 189.7727 + 38 -154.1652055985 0.271E-03 0.4340336857 0.0162298407 192.7973 + 40 -154.1652307647 0.255E-03 0.4342218321 0.0162320071 194.0595 + 41 -154.1651950440 0.251E-03 0.4338252741 0.0162308994 201.2464 + 42 -154.1652177536 0.246E-03 0.4339494049 0.0162354320 204.9806 + 43 -154.1651341648 0.255E-03 0.4333732686 0.0162209849 206.3948 + 44 -154.1651447788 0.249E-03 0.4334940568 0.0162224359 215.3562 + 45 -154.1651882940 0.249E-03 0.4336318385 0.0162326468 216.8024 + 47 -154.1651211459 0.249E-03 0.4332561544 0.0162168418 222.8524 + 48 -154.1651674175 0.248E-03 0.4338179577 0.0162167707 228.3249 + 51 -154.1651131109 0.242E-03 0.4338864103 0.0161951185 236.8055 + 53 -154.1650824090 0.234E-03 0.4339840671 0.0161806334 240.1594 + 54 -154.1650831179 0.229E-03 0.4340977470 0.0161776584 243.5744 + 55 -154.1650639088 0.226E-03 0.4339400432 0.0161741954 246.4646 + 58 -154.1651011892 0.220E-03 0.4341341091 0.0161774139 253.1574 + 61 -154.1651370035 0.217E-03 0.4342375085 0.0161889546 257.7915 + 63 -154.1651130582 0.217E-03 0.4339775934 0.0161875271 267.4684 + 69 -154.1649852449 0.208E-03 0.4329100872 0.0161733700 270.8714 + 70 -154.1650036152 0.205E-03 0.4329930592 0.0161783964 273.3624 + 71 -154.1649936794 0.203E-03 0.4331057311 0.0161714537 278.6466 + 73 -154.1650260745 0.199E-03 0.4331107166 0.0161816971 280.1944 + 74 -154.1649853812 0.204E-03 0.4329211770 0.0161712266 283.7215 + 75 -154.1649874623 0.201E-03 0.4330330965 0.0161680859 285.6744 + 77 -154.1648957064 0.208E-03 0.4324851408 0.0161518526 292.4242 + 78 -154.1649211579 0.207E-03 0.4326476685 0.0161561171 298.7082 + 81 -154.1649027642 0.202E-03 0.4325309508 0.0161533073 302.9606 + 82 -154.1648992817 0.199E-03 0.4325639875 0.0161515131 304.3917 + 83 -154.1649290742 0.199E-03 0.4327248756 0.0161573466 306.5825 + 84 -154.1649445732 0.197E-03 0.4328035972 0.0161607891 310.5556 + 89 -154.1649615226 0.184E-03 0.4327694033 0.0161691969 320.7345 + 92 -154.1649568033 0.180E-03 0.4329479261 0.0161626385 328.3045 + 96 -154.1649765305 0.177E-03 0.4332382731 0.0161614201 330.3684 + 97 -154.1649465168 0.173E-03 0.4328941873 0.0161636259 335.3775 + 100 -154.1649036394 0.172E-03 0.4326626428 0.0161541298 338.7495 + 101 -154.1648988804 0.171E-03 0.4325716447 0.0161548497 344.3735 + 103 -154.1648866093 0.168E-03 0.4324321307 0.0161546569 345.4030 + 104 -154.1649002623 0.166E-03 0.4325954958 0.0161547381 352.4394 + 110 -154.1649286105 0.156E-03 0.4327147518 0.0161601887 357.6247 + 111 -154.1649095481 0.156E-03 0.4325547755 0.0161578986 361.0719 + 112 -154.1649151205 0.155E-03 0.4325853311 0.0161589861 365.8489 + 113 -154.1648871632 0.156E-03 0.4324646879 0.0161524541 367.3384 + 117 -154.1648805375 0.151E-03 0.4323533924 0.0161520468 371.3917 + 120 -154.1648525463 0.148E-03 0.4322400829 0.0161448220 372.7250 + 121 -154.1648357708 0.148E-03 0.4321214568 0.0161421944 375.8944 + 122 -154.1648305908 0.147E-03 0.4321078492 0.0161407429 382.9366 +========== ================= =========== =============== =============== ================= + n_d = 3729200 + Using pt2-matching weight in selection + # PT2 weight 2.269632 0.4406000 + # Total weight 4.913820 0.4406000 + +.. >>>>> [ RES MEM : 8.587944 GB ] [ VIRT MEM : 12.520409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6483.189932 s ] [ CPU TIME: 455084.890799 s ] <<<<< .. + +* Number of generators 2591893 + +.. >>>>> [ RES MEM : 8.587944 GB ] [ VIRT MEM : 12.520409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6483.195870 s ] [ CPU TIME: 455085.317853 s ] <<<<< .. + +* Number of selectors 2591893 +* Number of comb teeth 100 +* pt2_n_tasks_max 260 + Using pt2-matching weight in selection + # PT2 weight 1.886022 0.5302166 + # Total weight 4.083292 0.5302166 +* Correlation ratio 0.8632895850051997 + +Summary at N_det = 2636943 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13889509 -154.08488989 +# Excit. (au) 0.00000000 0.05400520 +# Excit. (eV) 0.00000000 1.46955688 +# PT2 -0.08613643 0.00016120 -0.07994070 0.00014652 +# rPT2 -0.08465954 0.00015843 -0.07867089 0.00014419 +# +# E+PT2 -154.22503153 0.00016120 -154.16483059 0.00014652 +# E+rPT2 -154.22355463 0.00015843 -154.16356078 0.00014419 +# Excit. (au) 0.00000000 0.00022797 0.06020094 0.00021783 +# Excit. (eV) 0.00000000 0.00620326 1.63815153 0.00592756 +# ============ ============================= ============================= + + N_det = 2636943 + N_states = 2 + N_sop = 169810 + + * State 1 + < S^2 > = 1.368324379112717E-010 + E = -154.138895093474 + Variance = 0.463569755769645 + PT norm = 0.132079832469679 + PT2 = -8.613643262569685E-002 + rPT2 = -8.465953999608868E-002 + E+PT2 = -154.225031526100 +/- 1.611958943826203E-004 + E+rPT2 = -154.223554633470 +/- 1.584320345258822E-004 + + * State 2 + < S^2 > = 8.698637491150356E-013 + E = -154.084889894764 + Variance = 0.432107849183880 + PT norm = 0.127046223292087 + PT2 = -7.994069608446842E-002 + rPT2 = -7.867088948725495E-002 + E+PT2 = -154.164830590849 +/- 1.465174146488378E-004 + E+rPT2 = -154.163560784252 +/- 1.441900796512645E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.400519870977405E-002 1.46955688278432 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.020093525100249E-002 1.63815152729273 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.999384921861406E-002 1.63251642712653 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.544144138772 + Vee = 149.035457085030 + Vecp = 0.000000000000000E+000 + T = 153.919972353224 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.335982673526 + Vee = 148.949120598722 + Vecp = 0.000000000000000E+000 + T = 153.852152572995 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0939 -154.26170428 + -0.1165 -154.25690734 + -0.1666 -154.24680417 + -0.2274 -154.24231023 + -0.2860 -154.24013709 + -0.3408 -154.23875148 + -0.3940 -154.23837705 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0848 -154.18825062 0.07345366 1.99877655 + -0.1011 -154.18292484 0.07398250 2.01316707 + -0.1411 -154.18025811 0.06654606 1.81081123 + -0.2061 -154.17906888 0.06324135 1.72088543 + -0.2818 -154.17790897 0.06222813 1.69331421 + -0.3537 -154.17687840 0.06187308 1.68365295 + -0.4042 -154.17639066 0.06198639 1.68673623 + =========== =================== =================== =================== + +* Number of unique beta determinants 698094 +* Number of unique alpha determinants 698094 + +.. >>>>> [ RES MEM : 9.330696 GB ] [ VIRT MEM : 14.455589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6897.594068 s ] [ CPU TIME: 484017.058951 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6366159 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.50522397086024 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1388950974 0.000000 0.183E-02 -154.0848898959 0.000000 0.980E-03 + 2 -154.1458849451 0.000001 0.249E-03 -154.0882994244 0.000000 0.998E-04 + 3 -154.1460824906 0.000001 0.367E-04 -154.0883985668 0.000000 0.239E-04 + 4 -154.1461619923 0.000001 0.108E-04 -154.0884375542 0.000000 0.671E-05 + 5 -154.1461855354 0.000000 0.148E-05 -154.0884473039 0.000000 0.745E-06 + 6 -154.1461889974 0.000000 0.332E-06 -154.0884482344 0.000000 0.454E-07 + 7 -154.1461898738 0.000000 0.463E-07 -154.0884483301 0.000000 0.318E-08 + 8 -154.1461899613 0.000000 0.491E-08 -154.0884483366 0.000000 0.433E-09 + 9 -154.1461899720 0.000000 0.115E-08 -154.0884483373 0.000000 0.369E-10 + 10 -154.1461899741 0.000000 0.130E-09 -154.0884483374 0.000000 0.475E-11 + 11 -154.1461899744 0.000000 0.154E-10 -154.0884483374 0.000000 0.347E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.858753 GB ] [ VIRT MEM : 21.663731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11428.265919 s ] [ CPU TIME: 798026.427105 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.408234 GB ] [ VIRT MEM : 14.358051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11429.051658 s ] [ CPU TIME: 798033.652865 s ] <<<<< .. + +* Energy of state 1 -154.1461899744167 +* S^2 of state 1 0.7347936912163173E-11 +* Energy of state 2 -154.0884483373897 +* S^2 of state 2 0.2380265138690513E-12 +* Saved determinants 6366159 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.886022 0.5302166 + # Total weight 4.129235 0.5302166 + +.. >>>>> [ RES MEM : 8.704311 GB ] [ VIRT MEM : 12.614796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11533.061889 s ] [ CPU TIME: 799144.451494 s ] <<<<< .. + +* Number of generators 6205177 + +.. >>>>> [ RES MEM : 8.704311 GB ] [ VIRT MEM : 12.614796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11533.076206 s ] [ CPU TIME: 799145.480490 s ] <<<<< .. + +* Number of selectors 6205177 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1461899744167 +* PT2 Energy denominator -154.0884483373897 + +.. >>>>> [ RES MEM : 10.832226 GB ] [ VIRT MEM : 14.751038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11539.325232 s ] [ CPU TIME: 799415.272838 s ] <<<<< .. + +* Number of generators 5719113 + +.. >>>>> [ RES MEM : 10.832226 GB ] [ VIRT MEM : 14.751038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11539.337752 s ] [ CPU TIME: 799415.285274 s ] <<<<< .. + +* Number of selectors 5719113 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7146201 +* Number of fragmented tasks 48501 +* Number of threads for PT2 72 +* Memory (Gb) 28.98528229262680 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2290351484 0.204E-02 0.4565950145 0.0163356216 810.9674 + 4 -154.2276829929 0.205E-02 0.4480128309 0.0160870536 942.6563 + 5 -154.2281206884 0.162E-02 0.4513398820 0.0161460625 1046.8833 + 6 -154.2283836934 0.130E-02 0.4542615993 0.0161585888 1140.7001 + 7 -154.2276227857 0.135E-02 0.4483025479 0.0160524466 1316.7859 + 8 -154.2274830080 0.118E-02 0.4471784001 0.0160308560 1402.5254 + 9 -154.2273068695 0.105E-02 0.4467120193 0.0159743502 1554.2553 + 11 -154.2268635408 0.900E-03 0.4438843116 0.0158887478 1621.1443 + 12 -154.2270399109 0.839E-03 0.4444183589 0.0159377075 1721.9204 + 13 -154.2272165859 0.791E-03 0.4443082780 0.0160182686 1808.1993 + 14 -154.2272686285 0.733E-03 0.4439411397 0.0160478694 1936.9233 + 15 -154.2274775579 0.754E-03 0.4453117640 0.0160847352 1963.8413 + 16 -154.2273901990 0.710E-03 0.4454727396 0.0160430147 1994.5271 + 17 -154.2276366298 0.711E-03 0.4472982893 0.0160841088 2050.3353 + 18 -154.2274709083 0.691E-03 0.4464165147 0.0160510702 2149.6620 + 19 -154.2274366537 0.654E-03 0.4467703301 0.0160258641 2291.9233 + 20 -154.2274047982 0.603E-03 0.4465459611 0.0160215598 2339.7437 + 21 -154.2273528653 0.576E-03 0.4462239178 0.0160144086 2435.4068 + 22 -154.2272710282 0.555E-03 0.4455893056 0.0160035752 2471.9834 + 23 -154.2271662665 0.540E-03 0.4452262710 0.0159730969 2532.3629 + 24 -154.2270166171 0.539E-03 0.4443180883 0.0159457808 2604.8863 + 25 -154.2269429405 0.522E-03 0.4439569746 0.0159317698 2634.2567 + 27 -154.2269839073 0.467E-03 0.4440042320 0.0159476270 2795.8613 + 28 -154.2270971507 0.464E-03 0.4447238663 0.0159666116 2876.3993 + 29 -154.2271540612 0.451E-03 0.4453660362 0.0159681959 2948.0323 + 30 -154.2271439947 0.436E-03 0.4455805024 0.0159561612 3112.4114 + 32 -154.2272493254 0.430E-03 0.4461876098 0.0159797429 3161.0074 + 33 -154.2272714049 0.417E-03 0.4461598061 0.0159881628 3234.1436 + 34 -154.2272893021 0.370E-03 0.4463137661 0.0159896848 3367.5113 + 36 -154.2272278440 0.354E-03 0.4459051098 0.0159799359 3439.8294 + 37 -154.2272554016 0.345E-03 0.4459996682 0.0159903166 3448.2093 + 38 -154.2272818094 0.337E-03 0.4461555307 0.0159952265 3499.3089 + 39 -154.2273567676 0.337E-03 0.4469176970 0.0159988542 3589.6163 + 40 -154.2273670376 0.328E-03 0.4469390919 0.0160009728 3632.7385 + 41 -154.2273993620 0.292E-03 0.4472829644 0.0159973986 3699.4033 + 42 -154.2273402232 0.291E-03 0.4469265740 0.0159864267 3764.5219 + 43 -154.2272690556 0.293E-03 0.4464224576 0.0159772064 3850.8419 + 44 -154.2273048551 0.289E-03 0.4467651926 0.0159827388 3871.3724 + 45 -154.2273003213 0.282E-03 0.4466839987 0.0159836686 3907.5125 + 46 -154.2274027080 0.295E-03 0.4473134221 0.0160020192 3950.4666 + 47 -154.2273767984 0.273E-03 0.4471720503 0.0159983568 4048.3304 + 48 -154.2273532015 0.268E-03 0.4469161240 0.0159971367 4102.5493 + 49 -154.2273210640 0.264E-03 0.4467757411 0.0159910242 4134.7874 + 50 -154.2272315014 0.274E-03 0.4461240189 0.0159785845 4237.8654 + 51 -154.2272295855 0.269E-03 0.4461297353 0.0159791298 4259.9283 + 52 -154.2272416268 0.264E-03 0.4461329092 0.0159827848 4318.7718 + 54 -154.2272995855 0.260E-03 0.4465378692 0.0159906294 4378.5887 + 55 -154.2272191544 0.268E-03 0.4460443336 0.0159759051 4439.9748 + 56 -154.2272666115 0.267E-03 0.4465126990 0.0159796010 4449.7593 + 58 -154.2272406998 0.280E-03 0.4460550590 0.0159859272 4522.9142 + 60 -154.2272256792 0.270E-03 0.4458824176 0.0159856821 4529.2985 + 61 -154.2271968964 0.268E-03 0.4456725724 0.0159831707 4582.4597 + 62 -154.2272293646 0.265E-03 0.4457978426 0.0159906120 4691.7924 + 63 -154.2272256287 0.261E-03 0.4457779772 0.0159892973 4717.4928 + 64 -154.2271804697 0.261E-03 0.4454592403 0.0159831989 4788.2575 + 68 -154.2271081472 0.237E-03 0.4450295122 0.0159697394 4792.7316 + 69 -154.2271292389 0.235E-03 0.4452237081 0.0159716777 4925.9333 + 71 -154.2271134513 0.234E-03 0.4449846387 0.0159736363 4967.3743 + 74 -154.2271093400 0.229E-03 0.4449726571 0.0159699400 5081.2839 + 75 -154.2270902373 0.227E-03 0.4448296354 0.0159676247 5106.9984 + 76 -154.2270918907 0.224E-03 0.4448774796 0.0159666180 5108.5642 + 77 -154.2270758932 0.222E-03 0.4447584923 0.0159633658 5222.6813 + 78 -154.2270359865 0.214E-03 0.4446027628 0.0159527916 5237.9048 + 79 -154.2270206430 0.212E-03 0.4444372589 0.0159513811 5264.2758 + 80 -154.2270605030 0.213E-03 0.4447148366 0.0159561607 5354.7067 + 82 -154.2270008952 0.214E-03 0.4443963913 0.0159444052 5398.0588 + 83 -154.2270304155 0.213E-03 0.4445583929 0.0159495601 5411.5098 + 84 -154.2270261323 0.211E-03 0.4445087695 0.0159493264 5460.8514 + 85 -154.2270131457 0.209E-03 0.4443630845 0.0159490862 5489.9183 + 86 -154.2270308353 0.207E-03 0.4445183639 0.0159499522 5552.6983 + 87 -154.2270796816 0.211E-03 0.4447532480 0.0159608479 5580.0915 + 89 -154.2271068889 0.207E-03 0.4449855191 0.0159629075 5613.8050 + 91 -154.2271441419 0.214E-03 0.4451118382 0.0159760538 5758.4695 + 92 -154.2271332854 0.212E-03 0.4450606359 0.0159737205 5769.9584 + 93 -154.2271151372 0.211E-03 0.4450133069 0.0159681636 5810.4754 + 96 -154.2270193801 0.211E-03 0.4443289014 0.0159552763 5901.8932 + 97 -154.2269960941 0.210E-03 0.4441577002 0.0159517435 5921.6733 + 100 -154.2269895697 0.208E-03 0.4441642697 0.0159490911 5990.9363 + 103 -154.2269458850 0.204E-03 0.4439010681 0.0159408290 6088.7913 + 104 -154.2269299012 0.203E-03 0.4438001550 0.0159378059 6133.0849 + 105 -154.2269429103 0.202E-03 0.4438765585 0.0159401571 6182.4506 + 107 -154.2269121806 0.199E-03 0.4437144807 0.0159335833 6226.9893 + 108 -154.2268994310 0.198E-03 0.4436319219 0.0159323309 6236.3595 + 110 -154.2269573023 0.193E-03 0.4439634456 0.0159425826 6289.5304 + 112 -154.2269516357 0.190E-03 0.4439214828 0.0159407953 6325.9733 + 113 -154.2269687809 0.189E-03 0.4440426287 0.0159431179 6405.7593 + 115 -154.2269337193 0.188E-03 0.4438015111 0.0159383469 6450.1419 + 116 -154.2269078381 0.188E-03 0.4436041268 0.0159347181 6466.7825 + 119 -154.2269172116 0.184E-03 0.4437553658 0.0159318280 6488.3753 + 120 -154.2269280450 0.183E-03 0.4438465897 0.0159331542 6609.1666 + 122 -154.2269416349 0.180E-03 0.4438841748 0.0159367500 6661.2733 + 123 -154.2269559088 0.179E-03 0.4439116230 0.0159410861 6668.1093 + 124 -154.2269418822 0.178E-03 0.4437424521 0.0159404463 6754.4498 + 125 -154.2269613782 0.178E-03 0.4438543396 0.0159433698 6794.5373 + 126 -154.2269666426 0.175E-03 0.4438019534 0.0159470630 6873.2313 + 128 -154.2269627975 0.173E-03 0.4439208557 0.0159433380 6914.5923 + 129 -154.2269591171 0.171E-03 0.4438768398 0.0159430295 6934.7723 + 133 -154.2269312716 0.167E-03 0.4436781363 0.0159376110 6970.6443 + 134 -154.2268973242 0.169E-03 0.4434391745 0.0159327286 7006.9573 + 135 -154.2268793399 0.169E-03 0.4433008717 0.0159304478 7020.0273 + 136 -154.2268636623 0.168E-03 0.4432207860 0.0159272931 7089.0395 + 137 -154.2268542623 0.167E-03 0.4431867172 0.0159251102 7119.8066 + 138 -154.2268603948 0.166E-03 0.4431816566 0.0159270810 7176.1515 + 139 -154.2268758606 0.166E-03 0.4433366767 0.0159282728 7191.1983 + 141 -154.2268712198 0.164E-03 0.4433246056 0.0159272518 7263.0713 + 143 -154.2268666842 0.160E-03 0.4433108967 0.0159257428 7311.6394 + 144 -154.2268452054 0.161E-03 0.4431861488 0.0159222577 7342.5109 + 145 -154.2268589648 0.160E-03 0.4432901394 0.0159235330 7364.5727 + 147 -154.2268646580 0.160E-03 0.4432976756 0.0159244111 7436.5186 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 14.315922 GB ] [ VIRT MEM : 18.462719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19004.105006 s ] [ CPU TIME: 1330953.480188 s ] <<<<< .. + +* Number of generators 509348 + +.. >>>>> [ RES MEM : 14.315922 GB ] [ VIRT MEM : 18.462719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19004.106505 s ] [ CPU TIME: 1330953.481636 s ] <<<<< .. + +* Number of selectors 509348 +* Number of comb teeth 100 +* pt2_n_tasks_max 51 +* Number of tasks 688710 +* Number of fragmented tasks 21893 +* Number of threads for PT2 72 +* Memory (Gb) 28.71494985356927 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1681946741 0.208E-02 0.4335352232 0.0160112774 91.5637 + 4 -154.1678625080 0.144E-02 0.4342403228 0.0158169820 115.4607 + 5 -154.1664702255 0.184E-02 0.4281202775 0.0155224497 120.1637 + 7 -154.1662952455 0.125E-02 0.4281899409 0.0154161509 146.8006 + 8 -154.1663565285 0.109E-02 0.4291121719 0.0153897344 149.9092 + 9 -154.1662562894 0.959E-03 0.4284660120 0.0153673985 157.7728 + 10 -154.1663013516 0.856E-03 0.4291876806 0.0153578588 163.0957 + 11 -154.1663910007 0.777E-03 0.4294581741 0.0153759017 179.5702 + 13 -154.1661035663 0.729E-03 0.4267720616 0.0153609642 196.4747 + 14 -154.1663713803 0.727E-03 0.4287232877 0.0153981428 207.9118 + 15 -154.1664739445 0.684E-03 0.4290239004 0.0154250318 213.6818 + 17 -154.1666290507 0.609E-03 0.4295738167 0.0154624452 218.6078 + 18 -154.1668441244 0.614E-03 0.4315035314 0.0154861651 233.2997 + 19 -154.1666705293 0.607E-03 0.4305985199 0.0154484930 242.6397 + 20 -154.1666208567 0.577E-03 0.4299932526 0.0154468658 257.8989 + 23 -154.1666334421 0.510E-03 0.4303250715 0.0154447072 265.8470 + 24 -154.1667283421 0.498E-03 0.4311374033 0.0154473024 272.8849 + 26 -154.1667362680 0.453E-03 0.4314310112 0.0154534516 284.5007 + 27 -154.1666154382 0.453E-03 0.4304676612 0.0154386979 302.0861 + 28 -154.1666668892 0.439E-03 0.4306041964 0.0154504817 306.6650 + 29 -154.1665629074 0.436E-03 0.4296104523 0.0154439393 319.3681 + 30 -154.1666767831 0.437E-03 0.4303120749 0.0154628877 345.9237 + 34 -154.1665373717 0.408E-03 0.4296464663 0.0154244710 352.3860 + 35 -154.1665564589 0.396E-03 0.4297878958 0.0154272797 360.4597 + 36 -154.1664930143 0.382E-03 0.4292637480 0.0154178395 364.4651 + 37 -154.1664145602 0.379E-03 0.4287158858 0.0154074570 369.5987 + 38 -154.1664722788 0.374E-03 0.4287945308 0.0154253417 371.1241 + 40 -154.1663618638 0.365E-03 0.4279491897 0.0154107807 386.6762 + 42 -154.1663808818 0.327E-03 0.4280219005 0.0154152257 401.9768 + 43 -154.1663369697 0.322E-03 0.4275527951 0.0154133185 412.5692 + 45 -154.1663176053 0.308E-03 0.4271960989 0.0154177574 422.7468 + 47 -154.1663933556 0.305E-03 0.4281673881 0.0154142120 430.7197 + 48 -154.1664033543 0.298E-03 0.4281672784 0.0154169925 440.8226 + 51 -154.1662610816 0.301E-03 0.4270969482 0.0154003878 458.7327 + 52 -154.1662688638 0.295E-03 0.4271641482 0.0154002959 459.7897 + 53 -154.1663383457 0.298E-03 0.4275725575 0.0154139049 467.7756 + 54 -154.1664240326 0.305E-03 0.4282238206 0.0154243901 469.1128 + 55 -154.1664220429 0.299E-03 0.4282040687 0.0154244595 472.4329 + 56 -154.1664371104 0.294E-03 0.4283695956 0.0154257155 475.9086 + 58 -154.1664554376 0.284E-03 0.4286947142 0.0154210480 489.0181 + 61 -154.1665078213 0.273E-03 0.4288428849 0.0154358746 491.9231 + 62 -154.1664858921 0.269E-03 0.4286722324 0.0154325402 503.8986 + 67 -154.1663752231 0.256E-03 0.4279012891 0.0154164431 517.0716 + 69 -154.1663267015 0.255E-03 0.4275808875 0.0154085111 522.1637 + 71 -154.1662844851 0.250E-03 0.4273018994 0.0154015655 537.3738 + 74 -154.1662437264 0.245E-03 0.4271040387 0.0153936538 540.4227 + 75 -154.1661668102 0.237E-03 0.4266173281 0.0153799504 545.5187 + 77 -154.1661927305 0.233E-03 0.4266958084 0.0153881560 560.5107 + 78 -154.1662335873 0.234E-03 0.4269609627 0.0153945312 567.9207 + 80 -154.1662836139 0.230E-03 0.4271457465 0.0154077550 576.1347 + 82 -154.1662369593 0.228E-03 0.4267833253 0.0154026351 583.0471 + 86 -154.1663188616 0.218E-03 0.4273651966 0.0154130073 599.3857 + 89 -154.1663117428 0.212E-03 0.4271876131 0.0154160872 606.4877 + 90 -154.1662777385 0.212E-03 0.4269767735 0.0154105533 612.0947 + 91 -154.1662850092 0.210E-03 0.4269886632 0.0154125255 620.9177 + 92 -154.1662737606 0.208E-03 0.4268651162 0.0154134503 625.8520 + 93 -154.1662664225 0.206E-03 0.4268237718 0.0154129698 630.0936 + 96 -154.1662955394 0.201E-03 0.4269426660 0.0154195007 640.8171 + 103 -154.1662420200 0.182E-03 0.4264066416 0.0154170474 700.5678 + 114 -154.1662837845 0.168E-03 0.4266475667 0.0154237873 710.1507 + 118 -154.1663041907 0.164E-03 0.4267702301 0.0154267893 716.4271 + 123 -154.1662998856 0.160E-03 0.4267001130 0.0154280580 731.4017 + 125 -154.1663302695 0.159E-03 0.4269444166 0.0154314758 734.2468 + 126 -154.1663313124 0.158E-03 0.4269553613 0.0154315521 744.9326 + 128 -154.1663402345 0.156E-03 0.4269439587 0.0154361302 756.7517 + 132 -154.1663356209 0.155E-03 0.4269035671 0.0154351935 758.1817 + 133 -154.1663394338 0.154E-03 0.4269351685 0.0154352214 760.6620 + 134 -154.1663441658 0.153E-03 0.4269670644 0.0154361574 766.1448 + 137 -154.1663079969 0.146E-03 0.4267342466 0.0154304335 776.1303 + 141 -154.1663114202 0.143E-03 0.4267341622 0.0154320721 778.8894 + 142 -154.1663040657 0.142E-03 0.4266647710 0.0154315648 781.4574 + 143 -154.1662963715 0.142E-03 0.4266064703 0.0154307088 786.2675 + 144 -154.1662854708 0.141E-03 0.4265054844 0.0154300645 795.7564 + 146 -154.1662484198 0.132E-03 0.4261333142 0.0154275692 807.5143 +========== ================= =========== =============== =============== ================= + n_d = 9003108 + Using pt2-matching weight in selection + # PT2 weight 1.886022 0.5302166 + # Total weight 4.129235 0.5302166 + +.. >>>>> [ RES MEM : 11.028793 GB ] [ VIRT MEM : 15.469311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19825.250984 s ] [ CPU TIME: 1389314.868044 s ] <<<<< .. + +* Number of generators 6205177 + +.. >>>>> [ RES MEM : 11.028793 GB ] [ VIRT MEM : 15.469311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19825.264155 s ] [ CPU TIME: 1389314.881128 s ] <<<<< .. + +* Number of selectors 6205177 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.526772 0.6549768 + # Total weight 3.342697 0.6549768 +* Correlation ratio 0.8721780950037100 + +Summary at N_det = 6366159 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14618997 -154.08844834 +# Excit. (au) 0.00000000 0.05774164 +# Excit. (eV) 0.00000000 1.57123059 +# PT2 -0.08068237 0.00015941 -0.07780008 0.00013185 +# rPT2 -0.07941764 0.00015691 -0.07661805 0.00012984 +# +# E+PT2 -154.22687235 0.00015941 -154.16624842 0.00013185 +# E+rPT2 -154.22560762 0.00015691 -154.16506639 0.00012984 +# Excit. (au) 0.00000000 0.00022543 0.06062393 0.00020687 +# Excit. (eV) 0.00000000 0.00613439 1.64966172 0.00562912 +# ============ ============================= ============================= + + N_det = 6366159 + N_states = 2 + N_sop = 293343 + + * State 1 + < S^2 > = 7.347936912163173E-012 + E = -154.146189974417 + Variance = 0.443378938192899 + PT norm = 0.126194543246214 + PT2 = -8.068237215720095E-002 + rPT2 = -7.941764123742548E-002 + E+PT2 = -154.226872346574 +/- 1.594062508499334E-004 + E+rPT2 = -154.225607615654 +/- 1.569074892386289E-004 + + * State 2 + < S^2 > = 2.380265138690513E-013 + E = -154.088448337390 + Variance = 0.426133314227717 + PT norm = 0.124207766210278 + PT2 = -7.780008238948335E-002 + rPT2 = -7.661805208989736E-002 + E+PT2 = -154.166248419779 +/- 1.318459866350810E-004 + E+rPT2 = -154.165066389480 +/- 1.298428274314535E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.774163702696455E-002 1.57123058785917 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.062392679468215E-002 1.64966171796372 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.054122617450730E-002 1.64741131858566 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.603262370865 + Vee = 149.064909102959 + Vecp = 0.000000000000000E+000 + T = 153.942343686445 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.338291262909 + Vee = 148.942331137458 + Vecp = 0.000000000000000E+000 + T = 153.857692181017 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0847 -154.25671142 + -0.0939 -154.25998274 + -0.1165 -154.25725651 + -0.1666 -154.24835911 + -0.2274 -154.24394270 + -0.2860 -154.24173229 + -0.3408 -154.24031622 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0787 -154.22126009 0.03545133 0.96468012 + -0.0848 -154.19502921 0.06495353 1.76747631 + -0.1011 -154.18555066 0.07170585 1.95121637 + -0.1411 -154.18153535 0.06682376 1.81836793 + -0.2061 -154.17993318 0.06400952 1.74178844 + -0.2818 -154.17867932 0.06305296 1.71575918 + -0.3537 -154.17764574 0.06267048 1.70535140 + =========== =================== =================== =================== + +* Number of unique beta determinants 1467965 +* Number of unique alpha determinants 1467965 + +.. >>>>> [ RES MEM : 13.562668 GB ] [ VIRT MEM : 19.761589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21832.899740 s ] [ CPU TIME: 1528894.498044 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15369326 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.71957259625196 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1461899747 0.000000 0.147E-02 -154.0884483378 0.000000 0.859E-03 + 2 -154.1521235476 0.000000 0.160E-03 -154.0916269186 0.000000 0.114E-03 + 3 -154.1522508602 0.000000 0.197E-04 -154.0917390262 0.000000 0.304E-04 + 4 -154.1522898925 0.000000 0.351E-05 -154.0917930643 0.000000 0.915E-05 + 5 -154.1522999624 0.000000 0.461E-06 -154.0918087826 0.000000 0.102E-05 + 6 -154.1523014258 0.000000 0.106E-06 -154.0918102843 0.000000 0.104E-06 + 7 -154.1523016401 0.000000 0.121E-07 -154.0918104962 0.000000 0.858E-08 + 8 -154.1523016691 0.000000 0.311E-08 -154.0918105150 0.000000 0.137E-08 + 9 -154.1523016749 0.000000 0.464E-09 -154.0918105173 0.000000 0.141E-09 + 10 -154.1523016760 0.000000 0.816E-10 -154.0918105177 0.000000 0.300E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.707710 GB ] [ VIRT MEM : 38.660084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41567.599011 s ] [ CPU TIME: 2898611.908780 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.821362 GB ] [ VIRT MEM : 21.023838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41569.165668 s ] [ CPU TIME: 2898618.926657 s ] <<<<< .. + +* Energy of state 1 -154.1523016759623 +* S^2 of state 1 0.5734189090787527E-09 +* Energy of state 2 -154.0918105176941 +* S^2 of state 2 0.6586064094081535E-12 +* Saved determinants 15369326 + Using pt2-matching weight in selection + # PT2 weight 1.526772 0.6549768 + # Total weight 3.361470 0.6549768 + +.. >>>>> [ RES MEM : 13.320824 GB ] [ VIRT MEM : 16.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41818.146511 s ] [ CPU TIME: 2901022.659075 s ] <<<<< .. + +* Number of generators 14894327 + +.. >>>>> [ RES MEM : 13.320824 GB ] [ VIRT MEM : 16.910439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41818.180291 s ] [ CPU TIME: 2901025.085943 s ] <<<<< .. + +* Number of selectors 14894327 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1523016759623 +* PT2 Energy denominator -154.0918105176941 + +.. >>>>> [ RES MEM : 15.306637 GB ] [ VIRT MEM : 18.918087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41831.852758 s ] [ CPU TIME: 2901715.594724 s ] <<<<< .. + +* Number of generators 13826910 + +.. >>>>> [ RES MEM : 15.306637 GB ] [ VIRT MEM : 18.918087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41831.882570 s ] [ CPU TIME: 2901715.624410 s ] <<<<< .. + +* Number of selectors 13826910 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 15265790 +* Number of fragmented tasks 50535 +* Number of threads for PT2 72 +* Memory (Gb) 28.04452052600682 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2295032807 0.549E-03 0.4325665033 0.0149056624 1465.1451 + 4 -154.2291579542 0.563E-03 0.4299603106 0.0148590170 1803.9929 + 5 -154.2296722596 0.695E-03 0.4330945636 0.0149413106 1968.3377 + 6 -154.2295686091 0.534E-03 0.4295499043 0.0150206391 2221.5302 + 7 -154.2298742406 0.550E-03 0.4306219664 0.0150905967 2442.9399 + 8 -154.2300414364 0.504E-03 0.4333048941 0.0150690916 2630.3842 + 9 -154.2295834374 0.641E-03 0.4298919020 0.0150077045 2838.2506 + 10 -154.2294115085 0.598E-03 0.4291259137 0.0149702124 2937.9501 + 11 -154.2292051330 0.579E-03 0.4283632214 0.0149194589 3105.4861 + 12 -154.2288769209 0.611E-03 0.4265814752 0.0148556560 3250.0584 + 13 -154.2287395581 0.579E-03 0.4256495044 0.0148380965 3462.5221 + 14 -154.2287731900 0.536E-03 0.4256556289 0.0148477903 3614.1850 + 15 -154.2286323851 0.518E-03 0.4251390103 0.0148182587 3885.1660 + 17 -154.2287640463 0.500E-03 0.4256733677 0.0148498118 3924.2791 + 18 -154.2287504967 0.471E-03 0.4254868913 0.0148537566 4257.2960 + 19 -154.2289149851 0.476E-03 0.4267331160 0.0148752059 4259.7081 + 20 -154.2286494070 0.525E-03 0.4256818581 0.0148136205 4501.1021 + 22 -154.2287669328 0.487E-03 0.4263790023 0.0148349267 4672.2047 + 23 -154.2287191728 0.469E-03 0.4264844648 0.0148165365 4766.9083 + 24 -154.2287546518 0.450E-03 0.4265060483 0.0148284000 4885.4111 + 25 -154.2287613553 0.432E-03 0.4262087362 0.0148385872 4970.8981 + 26 -154.2288032327 0.417E-03 0.4264849930 0.0148451147 5039.4066 + 27 -154.2287781186 0.402E-03 0.4266455184 0.0148291780 5226.0714 + 28 -154.2287063324 0.394E-03 0.4262812479 0.0148127302 5411.6850 + 29 -154.2286788574 0.381E-03 0.4260506905 0.0148136767 5644.7481 + 30 -154.2286148713 0.388E-03 0.4255835717 0.0148045914 5810.9599 + 31 -154.2286475194 0.376E-03 0.4261187985 0.0148036020 5976.4214 + 32 -154.2286454081 0.364E-03 0.4260037586 0.0148059367 6149.0641 + 34 -154.2285145555 0.380E-03 0.4255973499 0.0147714006 6401.7713 + 35 -154.2284601812 0.373E-03 0.4252093198 0.0147640882 6523.7463 + 36 -154.2284444241 0.362E-03 0.4251131779 0.0147614236 6542.9196 + 37 -154.2284103086 0.354E-03 0.4247669975 0.0147573012 6619.3961 + 38 -154.2283003755 0.347E-03 0.4242717422 0.0147282422 6638.8031 + 39 -154.2283719262 0.345E-03 0.4248015103 0.0147389092 6802.4580 + 40 -154.2283577210 0.337E-03 0.4246405695 0.0147369711 6984.5354 + 41 -154.2284032253 0.332E-03 0.4248958305 0.0147453693 7143.6311 + 42 -154.2284235420 0.324E-03 0.4248201742 0.0147541081 7268.2181 + 43 -154.2284503024 0.318E-03 0.4251518354 0.0147571882 7365.5430 + 44 -154.2283805457 0.318E-03 0.4246694637 0.0147454775 7391.1471 + 45 -154.2283329256 0.314E-03 0.4243260000 0.0147384997 7584.9824 + 46 -154.2283018951 0.309E-03 0.4241375088 0.0147333309 7623.7236 + 47 -154.2282674738 0.304E-03 0.4238117421 0.0147320598 7783.7395 + 48 -154.2282345256 0.300E-03 0.4235646717 0.0147256001 7891.0341 + 49 -154.2282712335 0.296E-03 0.4238879999 0.0147293688 7896.2781 + 50 -154.2282937678 0.291E-03 0.4240769385 0.0147307425 8058.1349 + 51 -154.2283055181 0.285E-03 0.4240675146 0.0147346500 8192.7380 + 52 -154.2283962744 0.294E-03 0.4247520689 0.0147450663 8249.6768 + 53 -154.2283730789 0.287E-03 0.4246561036 0.0147395014 8341.8706 + 54 -154.2284295643 0.287E-03 0.4249300520 0.0147508507 8497.7361 + 55 -154.2284364735 0.282E-03 0.4248561998 0.0147558875 8547.8661 + 58 -154.2284151059 0.269E-03 0.4246313358 0.0147542974 8683.8379 + 60 -154.2283849857 0.264E-03 0.4243346107 0.0147519321 8781.9090 + 61 -154.2284034660 0.260E-03 0.4245102978 0.0147534273 8817.5530 + 62 -154.2284020188 0.256E-03 0.4246145390 0.0147489721 8884.5332 + 63 -154.2284398399 0.248E-03 0.4247949255 0.0147571578 9032.7725 + 65 -154.2284651781 0.241E-03 0.4249651377 0.0147629189 9059.7036 + 67 -154.2285373533 0.248E-03 0.4254194246 0.0147738820 9177.1910 + 68 -154.2285928662 0.251E-03 0.4257518169 0.0147834275 9289.1800 + 69 -154.2285711822 0.248E-03 0.4256944037 0.0147778405 9313.9131 + 70 -154.2285265924 0.249E-03 0.4253986277 0.0147703243 9346.8591 + 71 -154.2285150867 0.245E-03 0.4253585450 0.0147682300 9478.5921 + 73 -154.2284713827 0.241E-03 0.4250409577 0.0147614786 9580.6441 + 74 -154.2284499112 0.221E-03 0.4252125761 0.0147485890 9711.3480 + 75 -154.2284404498 0.218E-03 0.4251998090 0.0147449835 9713.4849 + 76 -154.2284722873 0.217E-03 0.4254049139 0.0147505446 9788.6661 + 77 -154.2284266319 0.219E-03 0.4251133953 0.0147426222 9913.9121 + 78 -154.2284085782 0.217E-03 0.4250367973 0.0147378955 9974.5483 + 79 -154.2284324672 0.216E-03 0.4252962164 0.0147395489 9982.3140 + 80 -154.2284755968 0.217E-03 0.4254901979 0.0147482683 10154.8955 + 81 -154.2284363132 0.218E-03 0.4252698014 0.0147402484 10168.4962 + 82 -154.2284491867 0.216E-03 0.4252647819 0.0147442607 10242.2661 + 83 -154.2284621670 0.214E-03 0.4253839345 0.0147449238 10245.4041 + 84 -154.2284663589 0.211E-03 0.4254268078 0.0147450258 10375.2652 + 85 -154.2284652468 0.209E-03 0.4255501392 0.0147423090 10390.8050 + 86 -154.2284752216 0.209E-03 0.4255588050 0.0147463305 10556.3338 + 87 -154.2284634572 0.207E-03 0.4254544120 0.0147458163 10670.0410 + 88 -154.2284563489 0.205E-03 0.4254629139 0.0147426954 10744.6541 + 89 -154.2284781665 0.204E-03 0.4255734490 0.0147469335 10754.0501 + 91 -154.2284890449 0.202E-03 0.4256899921 0.0147471701 10928.1601 + 92 -154.2284560305 0.202E-03 0.4255062378 0.0147406891 10960.7851 + 93 -154.2284239323 0.203E-03 0.4253370136 0.0147341117 11052.9335 + 94 -154.2284336413 0.201E-03 0.4254242602 0.0147350701 11082.5443 + 95 -154.2284230824 0.199E-03 0.4252664640 0.0147360910 11163.1950 + 96 -154.2284003727 0.198E-03 0.4251292085 0.0147324686 11175.2760 + 97 -154.2283993895 0.196E-03 0.4250889811 0.0147330761 11329.0040 + 98 -154.2283572776 0.199E-03 0.4248012760 0.0147264288 11390.7631 + 101 -154.2283595456 0.189E-03 0.4248265231 0.0147270328 11459.3971 + 103 -154.2283717371 0.185E-03 0.4248594172 0.0147298923 11598.1970 + 104 -154.2283500082 0.185E-03 0.4248096713 0.0147237112 11711.5280 + 105 -154.2283583859 0.183E-03 0.4247932355 0.0147270816 11841.1031 + 109 -154.2283897260 0.178E-03 0.4249878772 0.0147328673 11874.3691 + 110 -154.2283533819 0.180E-03 0.4246902113 0.0147287453 11936.4885 + 111 -154.2283591694 0.179E-03 0.4247233190 0.0147299399 12074.3297 + 112 -154.2283346002 0.179E-03 0.4245307915 0.0147267226 12101.5832 + 113 -154.2283458609 0.177E-03 0.4245933894 0.0147287907 12151.5090 + 114 -154.2283323961 0.176E-03 0.4244573815 0.0147279965 12305.7004 + 115 -154.2283154966 0.176E-03 0.4243795548 0.0147246088 12340.7963 + 118 -154.2283524341 0.164E-03 0.4245031343 0.0147347217 12365.3382 + 119 -154.2283744061 0.164E-03 0.4246333757 0.0147379209 12382.8321 + 120 -154.2283643126 0.163E-03 0.4245823195 0.0147363765 12547.2711 + 122 -154.2283848329 0.161E-03 0.4248029235 0.0147375500 12584.8978 + 123 -154.2283749310 0.160E-03 0.4247373470 0.0147357594 12730.4251 + 124 -154.2283860552 0.159E-03 0.4247943923 0.0147380517 12892.2421 + 125 -154.2284064597 0.159E-03 0.4249657129 0.0147401632 12971.4218 + 126 -154.2284135310 0.158E-03 0.4250112885 0.0147417833 13042.9567 + 127 -154.2283812211 0.160E-03 0.4247819333 0.0147370201 13074.8621 + 128 -154.2283791965 0.159E-03 0.4247470762 0.0147376185 13198.8951 + 129 -154.2283805429 0.158E-03 0.4247851109 0.0147368837 13210.1721 + 131 -154.2283926733 0.156E-03 0.4249077282 0.0147374008 13277.3921 + 132 -154.2283850181 0.155E-03 0.4248796383 0.0147351538 13327.0414 + 133 -154.2283715919 0.154E-03 0.4248119847 0.0147328420 13386.9791 + 134 -154.2283673292 0.153E-03 0.4247916114 0.0147319010 13412.8741 + 135 -154.2283095962 0.143E-03 0.4244520097 0.0147213574 13469.7682 + 136 -154.2283200533 0.142E-03 0.4245440314 0.0147224991 13519.0622 + 137 -154.2283310523 0.141E-03 0.4246707933 0.0147231502 13607.2712 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.566341 GB ] [ VIRT MEM : 21.188763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55490.313122 s ] [ CPU TIME: 3873700.069868 s ] <<<<< .. + +* Number of generators 1135607 + +.. >>>>> [ RES MEM : 17.566341 GB ] [ VIRT MEM : 21.188763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55490.315769 s ] [ CPU TIME: 3873700.072461 s ] <<<<< .. + +* Number of selectors 1135607 +* Number of comb teeth 100 +* pt2_n_tasks_max 114 +* Number of tasks 1448680 +* Number of fragmented tasks 22433 +* Number of threads for PT2 72 +* Memory (Gb) 27.40676091942936 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1675482811 0.906E-03 0.4173903397 0.0148033034 239.5722 + 4 -154.1680446894 0.815E-03 0.4247567479 0.0147954357 283.5793 + 5 -154.1669783886 0.118E-02 0.4182000395 0.0146022322 336.3192 + 6 -154.1670233540 0.955E-03 0.4172490155 0.0146549037 344.7032 + 7 -154.1666567220 0.887E-03 0.4140840690 0.0146246388 388.9762 + 8 -154.1668118729 0.798E-03 0.4147585594 0.0146703271 403.3484 + 9 -154.1669915504 0.725E-03 0.4160454148 0.0147154526 464.1917 + 12 -154.1672482427 0.781E-03 0.4175328025 0.0147677827 541.7071 + 14 -154.1675780395 0.729E-03 0.4194926376 0.0148149750 575.4603 + 15 -154.1677607618 0.661E-03 0.4205625013 0.0148516554 591.7952 + 17 -154.1678279726 0.599E-03 0.4211154039 0.0148602056 620.0415 + 18 -154.1676732962 0.586E-03 0.4206904960 0.0148145335 638.9522 + 19 -154.1674232215 0.566E-03 0.4194798464 0.0147569499 655.9062 + 20 -154.1673495192 0.542E-03 0.4187187712 0.0147564051 684.8732 + 21 -154.1672901563 0.519E-03 0.4189044394 0.0147269154 700.1420 + 22 -154.1671340766 0.497E-03 0.4184113513 0.0146830432 767.7612 + 23 -154.1671548480 0.475E-03 0.4189492057 0.0146756938 777.2161 + 26 -154.1669738797 0.433E-03 0.4177645488 0.0146455038 789.6002 + 27 -154.1670883986 0.432E-03 0.4182405498 0.0146732183 816.1442 + 28 -154.1671116399 0.400E-03 0.4178097577 0.0146949241 873.4272 + 30 -154.1671574856 0.380E-03 0.4178197083 0.0147095958 928.2261 + 31 -154.1671420705 0.368E-03 0.4176119124 0.0147098855 939.3736 + 32 -154.1671053294 0.358E-03 0.4175405141 0.0147005437 958.7602 + 33 -154.1669670400 0.367E-03 0.4164261704 0.0146892147 987.8833 + 34 -154.1669517103 0.357E-03 0.4165300625 0.0146785028 1003.9333 + 35 -154.1669526696 0.346E-03 0.4163754565 0.0146808934 1021.0471 + 36 -154.1668844867 0.343E-03 0.4159153928 0.0146701710 1027.8202 + 37 -154.1669528408 0.341E-03 0.4161666067 0.0146861818 1031.8472 + 38 -154.1670107689 0.331E-03 0.4166390931 0.0146921364 1044.0898 + 40 -154.1671147207 0.323E-03 0.4172396365 0.0147117482 1054.7294 + 41 -154.1671233106 0.315E-03 0.4170341207 0.0147199434 1108.2463 + 42 -154.1670993022 0.308E-03 0.4169416186 0.0147133306 1142.1803 + 43 -154.1670700005 0.302E-03 0.4168998317 0.0147038560 1164.1473 + 45 -154.1671771148 0.289E-03 0.4174148536 0.0147271642 1184.3502 + 47 -154.1671831044 0.276E-03 0.4175881693 0.0147254690 1207.8993 + 49 -154.1671789531 0.252E-03 0.4173772092 0.0147301058 1227.6001 + 50 -154.1671935108 0.248E-03 0.4173745091 0.0147347329 1244.4990 + 51 -154.1671264640 0.248E-03 0.4170177011 0.0147214259 1268.9072 + 53 -154.1671581552 0.240E-03 0.4171200660 0.0147311394 1288.2249 + 54 -154.1671967747 0.239E-03 0.4174186310 0.0147369627 1318.8955 + 56 -154.1672014391 0.231E-03 0.4172436033 0.0147424426 1330.8964 + 60 -154.1671679373 0.220E-03 0.4166578470 0.0147445702 1358.7932 + 61 -154.1671604526 0.217E-03 0.4167436995 0.0147399278 1364.2026 + 62 -154.1671990019 0.216E-03 0.4168487012 0.0147509152 1397.0322 + 64 -154.1672084639 0.213E-03 0.4169838685 0.0147489955 1405.0332 + 65 -154.1672009217 0.209E-03 0.4168525076 0.0147505107 1415.7733 + 67 -154.1672380769 0.205E-03 0.4172650672 0.0147518452 1424.5332 + 69 -154.1672872901 0.197E-03 0.4178398883 0.0147529919 1451.1263 + 71 -154.1672621278 0.193E-03 0.4176075684 0.0147507844 1467.8262 + 72 -154.1672364671 0.192E-03 0.4174165687 0.0147474637 1476.8349 + 74 -154.1672328983 0.187E-03 0.4172427360 0.0147515579 1484.1493 + 75 -154.1672492602 0.185E-03 0.4172961111 0.0147565884 1494.1686 + 76 -154.1672158186 0.186E-03 0.4171283385 0.0147491770 1520.2443 + 77 -154.1671763095 0.188E-03 0.4169716997 0.0147403717 1522.1683 + 78 -154.1671583124 0.186E-03 0.4167596756 0.0147404153 1537.0007 + 79 -154.1671244367 0.187E-03 0.4166213917 0.0147323478 1544.4089 + 80 -154.1671235129 0.185E-03 0.4165526267 0.0147344471 1571.3732 + 82 -154.1670988900 0.181E-03 0.4164222563 0.0147291566 1590.6892 + 84 -154.1671153871 0.172E-03 0.4164042452 0.0147349049 1621.9152 + 85 -154.1670952535 0.172E-03 0.4163126965 0.0147305468 1636.5426 + 89 -154.1671109926 0.172E-03 0.4164138234 0.0147335151 1648.4182 + 90 -154.1671506677 0.168E-03 0.4168407583 0.0147346314 1666.3162 + 91 -154.1671511845 0.166E-03 0.4167886694 0.0147359180 1709.5042 + 97 -154.1670640496 0.170E-03 0.4162347968 0.0147210327 1746.7381 + 100 -154.1670817848 0.168E-03 0.4161896994 0.0147295183 1750.1473 + 101 -154.1670866378 0.167E-03 0.4163366877 0.0147275715 1753.8312 + 103 -154.1670740013 0.166E-03 0.4161346218 0.0147303134 1755.5683 + 104 -154.1670931484 0.165E-03 0.4162583416 0.0147334986 1796.4015 + 105 -154.1670998653 0.164E-03 0.4162922448 0.0147347170 1819.4002 + 107 -154.1670685903 0.165E-03 0.4161855748 0.0147275399 1822.8772 + 109 -154.1670444216 0.163E-03 0.4160556332 0.0147224988 1834.9725 + 111 -154.1671086949 0.172E-03 0.4164161040 0.0147345613 1840.7273 + 113 -154.1670918965 0.169E-03 0.4163165911 0.0147317712 1845.3241 + 114 -154.1671092373 0.169E-03 0.4163658077 0.0147360492 1851.2562 + 115 -154.1670956362 0.168E-03 0.4163266916 0.0147324757 1858.2402 + 117 -154.1670383254 0.162E-03 0.4158887585 0.0147257708 1878.7871 + 118 -154.1670323467 0.161E-03 0.4158093725 0.0147257184 1902.6442 + 120 -154.1670466500 0.159E-03 0.4158700205 0.0147300181 1937.2612 + 123 -154.1670572804 0.157E-03 0.4159692895 0.0147308923 1941.6062 + 124 -154.1670441226 0.157E-03 0.4159233501 0.0147276888 1977.9804 + 126 -154.1670558172 0.155E-03 0.4159452379 0.0147306233 1990.6312 + 127 -154.1670420114 0.155E-03 0.4159010566 0.0147280145 1997.4823 + 128 -154.1670126850 0.152E-03 0.4156829652 0.0147245426 2021.3010 + 134 -154.1670074087 0.148E-03 0.4156776866 0.0147239725 2049.4733 + 135 -154.1670017051 0.147E-03 0.4156371883 0.0147231490 2055.4884 + 136 -154.1670082931 0.146E-03 0.4156576957 0.0147247853 2058.6594 + 137 -154.1670084065 0.145E-03 0.4156588815 0.0147246382 2073.0887 + 139 -154.1669938499 0.143E-03 0.4155125678 0.0147232770 2086.8273 + 143 -154.1670390371 0.136E-03 0.4156431542 0.0147353303 2093.3056 + 144 -154.1670344523 0.135E-03 0.4156139315 0.0147345448 2120.0720 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.526772 0.6549768 + # Total weight 3.361470 0.6549768 + +.. >>>>> [ RES MEM : 15.821289 GB ] [ VIRT MEM : 19.778965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57619.123537 s ] [ CPU TIME: 4025724.597630 s ] <<<<< .. + +* Number of generators 14894327 + +.. >>>>> [ RES MEM : 15.821289 GB ] [ VIRT MEM : 19.778965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57619.154650 s ] [ CPU TIME: 4025724.628611 s ] <<<<< .. + +* Number of selectors 14894327 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.270287 0.7872238 + # Total weight 2.796772 0.7872238 + +Summary at N_det = 15369326 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15230168 -154.09181052 +# Excit. (au) 0.00000000 0.06049116 +# Excit. (eV) 0.00000000 1.64604890 +# PT2 -0.07602938 0.00014146 -0.07524338 0.00013560 +# rPT2 -0.07492623 0.00013940 -0.07415060 0.00013363 +# +# E+PT2 -154.22833105 0.00014146 -154.16705390 0.00013560 +# E+rPT2 -154.22722790 0.00013940 -154.16596112 0.00013363 +# Excit. (au) 0.00000000 0.00020005 0.06127715 0.00019595 +# Excit. (eV) 0.00000000 0.00544366 1.66743690 0.00533213 +# ============ ============================= ============================= + + N_det = 15369326 + N_states = 2 + N_sop = 549228 + + * State 1 + < S^2 > = 5.734189090787527E-010 + E = -154.152301675962 + Variance = 0.424670793303068 + PT norm = 0.121338988762743 + PT2 = -7.602937632953702E-002 + rPT2 = -7.492622624703493E-002 + E+PT2 = -154.228331052292 +/- 1.414571292596321E-004 + E+rPT2 = -154.227227902209 +/- 1.394046536068409E-004 + + * State 2 + < S^2 > = 6.586064094081535E-013 + E = -154.091810517694 + Variance = 0.415760882594864 + PT norm = 0.121397250767481 + PT2 = -7.524338208731932E-002 + rPT2 = -7.415060296285646E-002 + E+PT2 = -154.167053899781 +/- 1.355990530259528E-004 + E+rPT2 = -154.165961120657 +/- 1.336297128616346E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.049115826817797E-002 1.64604890092753 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.127715251039567E-002 1.66743690201030 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.126678155237641E-002 1.66715469375809 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.651843516300 + Vee = 149.086207810623 + Vecp = 0.000000000000000E+000 + T = 153.963514422670 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.342769876210 + Vee = 148.936371169286 + Vecp = 0.000000000000000E+000 + T = 153.864768582185 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0794 -154.25425768 + -0.0847 -154.25556071 + -0.0939 -154.25849714 + -0.1165 -154.25713697 + -0.1666 -154.24930851 + -0.2274 -154.24504301 + -0.2860 -154.24285271 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0766 -154.19284915 0.06140853 1.67101178 + -0.0787 -154.20504596 0.05051474 1.37457672 + -0.0848 -154.19629755 0.06219959 1.69253770 + -0.1011 -154.18706483 0.07007214 1.90676072 + -0.1411 -154.18244085 0.06686766 1.81956231 + -0.2061 -154.18058870 0.06445431 1.75389186 + -0.2818 -154.17927741 0.06357531 1.72997287 + =========== =================== =================== =================== + +Wall time: 16:01:18 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..9b474f9 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.natorb.out @@ -0,0 +1,265 @@ +Date: 09/02/2021 02:25:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.244:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026517 s ] [ CPU TIME: 0.028927 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032247 s ] [ CPU TIME: 0.029336 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034314 s ] [ CPU TIME: 0.030152 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043592 s ] [ CPU TIME: 0.031229 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109901 s ] [ CPU TIME: 1.971988 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124605 s ] [ CPU TIME: 2.852760 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 15369326 +* Dimension of the psi arrays 15369326 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1467965 +* Number of unique alpha determinants 1467965 + Read psi_coef 15369326 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.177341 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.653957 s ] [ CPU TIME: 5867.358412 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 4.177708 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.670044 s ] [ CPU TIME: 5868.499222 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9847055967 9.9847055967 + 6 1.9797449672 11.9644505638 + 7 1.9788374854 13.9432880493 + 8 1.9757773511 15.9190654003 + 9 1.9748485095 17.8939139098 + 10 1.9680271344 19.8619410441 + 11 1.9678401027 21.8297811468 + 12 1.9655641642 23.7953453110 + 13 1.9315739307 25.7269192417 + 14 1.4673906380 27.1943098797 + 15 0.5173074305 27.7116173102 + 16 0.0496305806 27.7612478908 + 17 0.0209223129 27.7821702037 + 18 0.0188357885 27.8010059922 + 19 0.0174417181 27.8184477103 + 20 0.0165660994 27.8350138097 + 21 0.0148663013 27.8498801109 + 22 0.0126064819 27.8624865929 + 23 0.0124505495 27.8749371424 + 24 0.0091669442 27.8841040866 + 25 0.0085477724 27.8926518590 + 26 0.0072017373 27.8998535962 + 27 0.0071001012 27.9069536975 + 28 0.0067418913 27.9136955888 + 29 0.0065934750 27.9202890638 + 30 0.0065915230 27.9268805868 + 31 0.0054758389 27.9323564257 + 32 0.0051429877 27.9374994134 + 33 0.0046723426 27.9421717561 + 34 0.0046105341 27.9467822902 + 35 0.0045268560 27.9513091462 + 36 0.0033263606 27.9546355069 + 37 0.0029122257 27.9575477326 + 38 0.0028688409 27.9604165734 + 39 0.0028319946 27.9632485680 + 40 0.0026902454 27.9659388134 + 41 0.0024843239 27.9684231374 + 42 0.0022694196 27.9706925569 + 43 0.0022307549 27.9729233118 + 44 0.0017610485 27.9746843603 + 45 0.0015600054 27.9762443657 + 46 0.0014873146 27.9777316803 + 47 0.0014790337 27.9792107141 + 48 0.0013659778 27.9805766919 + 49 0.0013075207 27.9818842126 + 50 0.0012093156 27.9830935282 + 51 0.0010044180 27.9840979462 + 52 0.0009775058 27.9850754520 + 53 0.0008974994 27.9859729514 + 54 0.0008344427 27.9868073941 + 55 0.0007856560 27.9875930501 + 56 0.0007840194 27.9883770695 + 57 0.0007080897 27.9890851592 + 58 0.0006390529 27.9897242121 + 59 0.0005310490 27.9902552611 + 60 0.0005277586 27.9907830197 + 61 0.0004823924 27.9912654121 + 62 0.0004784095 27.9917438216 + 63 0.0004743699 27.9922181915 + 64 0.0004699733 27.9926881648 + 65 0.0004551730 27.9931433377 + 66 0.0003767681 27.9935201059 + 67 0.0003566635 27.9938767694 + 68 0.0003370730 27.9942138424 + 69 0.0003188113 27.9945326537 + 70 0.0003165822 27.9948492359 + 71 0.0003013993 27.9951506351 + 72 0.0002861572 27.9954367923 + 73 0.0002826248 27.9957194171 + 74 0.0002692051 27.9959886222 + 75 0.0002517092 27.9962403314 + 76 0.0002430055 27.9964833368 + 77 0.0001779494 27.9966612862 + 78 0.0001751158 27.9968364020 + 79 0.0001674065 27.9970038085 + 80 0.0001671086 27.9971709171 + 81 0.0001587552 27.9973296723 + 82 0.0001582646 27.9974879369 + 83 0.0001368119 27.9976247488 + 84 0.0001367340 27.9977614828 + 85 0.0001349713 27.9978964541 + 86 0.0001232848 27.9980197389 + 87 0.0001188728 27.9981386117 + 88 0.0001164965 27.9982551082 + 89 0.0001078913 27.9983629995 + 90 0.0001057602 27.9984687597 + 91 0.0001053758 27.9985741355 + 92 0.0000966023 27.9986707378 + 93 0.0000933817 27.9987641195 + 94 0.0000890862 27.9988532057 + 95 0.0000735078 27.9989267135 + 96 0.0000683483 27.9989950618 + 97 0.0000619084 27.9990569702 + 98 0.0000606445 27.9991176147 + 99 0.0000583612 27.9991759759 + 100 0.0000547002 27.9992306762 + 101 0.0000491512 27.9992798274 + 102 0.0000490303 27.9993288577 + 103 0.0000488833 27.9993777410 + 104 0.0000467953 27.9994245363 + 105 0.0000449506 27.9994694868 + 106 0.0000431333 27.9995126201 + 107 0.0000372552 27.9995498753 + 108 0.0000355221 27.9995853974 + 109 0.0000350404 27.9996204377 + 110 0.0000343311 27.9996547688 + 111 0.0000331175 27.9996878863 + 112 0.0000324822 27.9997203685 + 113 0.0000317325 27.9997521010 + 114 0.0000314051 27.9997835061 + 115 0.0000285127 27.9998120188 + 116 0.0000284991 27.9998405179 + 117 0.0000275967 27.9998681147 + 118 0.0000232450 27.9998913597 + 119 0.0000175238 27.9999088835 + 120 0.0000155353 27.9999244188 + 121 0.0000150146 27.9999394334 + 122 0.0000130100 27.9999524434 + 123 0.0000098601 27.9999623034 + 124 0.0000083107 27.9999706141 + 125 0.0000079986 27.9999786127 + 126 0.0000075950 27.9999862077 + 127 0.0000073512 27.9999935589 + 128 0.0000064411 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.697363 s ] [ CPU TIME: 5870.453330 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.698181 s ] [ CPU TIME: 5870.512032 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:04:07 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..9b9a586 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.nofci.out @@ -0,0 +1,4709 @@ +Date: 09/02/2021 02:30:11 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.244:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000886 s ] [ CPU TIME: 0.133237 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002562 s ] [ CPU TIME: 0.239345 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014932 s ] [ CPU TIME: 1.030282 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033738 s ] [ CPU TIME: 2.230986 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044384 s ] [ CPU TIME: 2.902544 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047410 s ] [ CPU TIME: 3.094774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051911 s ] [ CPU TIME: 3.342677 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056098 s ] [ CPU TIME: 3.582110 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059814 s ] [ CPU TIME: 3.824307 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061302 s ] [ CPU TIME: 3.925302 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146364 s ] [ CPU TIME: 7.148522 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149771 s ] [ CPU TIME: 7.364157 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022186 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180948 s ] [ CPU TIME: 9.432040 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022190 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183341 s ] [ CPU TIME: 9.592881 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 434.178596000000 s + wall time : 7.47331595420837 s ( x 58.0971818481066 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254406 GB ] [ VIRT MEM : 5.400852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.582878 s ] [ CPU TIME: 438.627530 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 5.147059 % in 5.46628093719482 s 371.513282775879 MB + 59.55882 % in 9.01464104652405 s 649.766666412354 MB + 93.38235 % in 11.7586801052094 s 649.802639007568 MB + Molecular integrals provided: + Size of MO map 649.780838012695 MB + Number of MO integrals: 34031200 + cpu time : 829.954804000000 s + wall time : 15.1071369647980 s ( x 54.9379280755795 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.652874 GB ] [ VIRT MEM : 6.856346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.644032 s ] [ CPU TIME: 1268.212649 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.652874 GB ] [ VIRT MEM : 6.856346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.645564 s ] [ CPU TIME: 1268.319968 s ] <<<<< .. + +* Number of determinants 2281 +* Dimension of the psi arrays 100000 + Read psi_coef 2281 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.654415 GB ] [ VIRT MEM : 6.857845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.731988 s ] [ CPU TIME: 1274.089416 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.654415 GB ] [ VIRT MEM : 6.857845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.732598 s ] [ CPU TIME: 1274.132936 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.657440 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.813009 s ] [ CPU TIME: 1279.221794 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.025169 s ] [ CPU TIME: 1290.872276 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.025783 s ] [ CPU TIME: 1290.916140 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.027308 s ] [ CPU TIME: 1291.018202 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.029401 s ] [ CPU TIME: 1291.158653 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.029983 s ] [ CPU TIME: 1291.199970 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.031399 s ] [ CPU TIME: 1291.299152 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.032038 s ] [ CPU TIME: 1291.344170 s ] <<<<< .. + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1141 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660542 GB ] [ VIRT MEM : 6.874302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.042065 s ] [ CPU TIME: 1292.044008 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660542 GB ] [ VIRT MEM : 6.874302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.043463 s ] [ CPU TIME: 1292.142361 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.063845 s ] [ CPU TIME: 1293.128669 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.064462 s ] [ CPU TIME: 1293.172801 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.068923 s ] [ CPU TIME: 1293.486305 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.087529 s ] [ CPU TIME: 1294.786128 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.245953 s ] [ CPU TIME: 1416.528706 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.246583 s ] [ CPU TIME: 1416.569401 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.247214 s ] [ CPU TIME: 1416.609147 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.256903 s ] [ CPU TIME: 1417.239945 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.257176 s ] [ CPU TIME: 1417.258556 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.257891 s ] [ CPU TIME: 1417.305557 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.571949 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.275210 s ] [ CPU TIME: 1418.452175 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.571949 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.275832 s ] [ CPU TIME: 1418.493758 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1141 + +.. >>>>> [ RES MEM : 3.572174 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.277107 s ] [ CPU TIME: 1418.578682 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.572174 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.278261 s ] [ CPU TIME: 1418.655025 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.279349 s ] [ CPU TIME: 1418.726697 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.280187 s ] [ CPU TIME: 1418.782616 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.281154 s ] [ CPU TIME: 1418.846566 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.281779 s ] [ CPU TIME: 1418.888188 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.282054 s ] [ CPU TIME: 1418.906982 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2281 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6520338356494904E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6436158922 0.000000 0.280E-11 -153.6055294055 0.000000 0.879E-10 + 2 -153.6436158922 0.000000 0.131E-11 -153.6055294055 0.000000 0.565E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.575756 GB ] [ VIRT MEM : 8.873741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.364816 s ] [ CPU TIME: 1424.579083 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.575974 GB ] [ VIRT MEM : 8.873741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.371127 s ] [ CPU TIME: 1425.025598 s ] <<<<< .. + +* Energy of state 1 -153.6436158922159 +* S^2 of state 1 0.1037154526865413E-10 +* Energy of state 2 -153.6055294055390 +* S^2 of state 2 0.3340153484985552E-09 +* Saved determinants 2281 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.541323 s ] [ CPU TIME: 1435.279302 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.986987 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.542272 s ] [ CPU TIME: 1435.346957 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.544926 s ] [ CPU TIME: 1435.534821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.545307 s ] [ CPU TIME: 1435.562295 s ] <<<<< .. + +* Number of generators 712 + +.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.545583 s ] [ CPU TIME: 1435.582045 s ] <<<<< .. + +* Number of selectors 712 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6436158922159 +* PT2 Energy denominator -153.6055294055390 + +.. >>>>> [ RES MEM : 3.580658 GB ] [ VIRT MEM : 8.884644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.554297 s ] [ CPU TIME: 1436.198460 s ] <<<<< .. + +* Number of generators 316 + +.. >>>>> [ RES MEM : 3.580658 GB ] [ VIRT MEM : 8.884644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.554578 s ] [ CPU TIME: 1436.218922 s ] <<<<< .. + +* Number of selectors 316 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 316 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258525118231773E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.594082 GB ] [ VIRT MEM : 8.902107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.596912 s ] [ CPU TIME: 1438.572605 s ] <<<<< .. + + 3 -154.2894289765 0.160 1.5027222546 0.3659368277 1.7557 + 315 -154.4229372055 0.00 1.6602062280 0.4836247448 2.6770 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.613010 GB ] [ VIRT MEM : 8.917747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.257937 s ] [ CPU TIME: 1626.110837 s ] <<<<< .. + +* Number of generators 411 + +.. >>>>> [ RES MEM : 3.613010 GB ] [ VIRT MEM : 8.917747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.258223 s ] [ CPU TIME: 1626.132536 s ] <<<<< .. + +* Number of selectors 411 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 411 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4258994746953249E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1409135650 0.213 1.3254537201 0.2758259080 9.4642 + 410 -154.3227061859 0.00 1.6079507277 0.3921825712 9.4699 +========== ================= =========== =============== =============== ================= + n_d = 3225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.986987 1.000000 + +.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.849904 s ] [ CPU TIME: 1879.768406 s ] <<<<< .. + +* Number of generators 712 + +.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.850157 s ] [ CPU TIME: 1879.788046 s ] <<<<< .. + +* Number of selectors 712 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.039739 0.9617797 + # Total weight 2.065948 0.9617797 +* Correlation ratio 0.6964705113299872E-01 + +Summary at N_det = 2281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64361589 -153.60552941 +# Excit. (au) 0.00000000 0.03808649 +# Excit. (eV) 0.00000000 1.03638650 +# PT2 -0.77932131 0.00000000 -0.71717678 0.00000000 +# rPT2 -0.52528196 0.00000000 -0.51514564 0.00000000 +# +# E+PT2 -154.42293721 0.00000000 -154.32270619 0.00000000 +# E+rPT2 -154.16889785 0.00000000 -154.12067504 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10023102 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.72742603 0.00000000 +# ============ ============================= ============================= + + N_det = 2281 + N_states = 2 + N_sop = 1141 + + * State 1 + < S^2 > = 1.037154526865413E-011 + E = -153.643615892216 + Variance = 1.66020622799819 + PT norm = 0.695431337208806 + PT2 = -0.779321313316941 + rPT2 = -0.525281959648557 + E+PT2 = -154.422937205533 +/- 0.000000000000000E+000 + E+rPT2 = -154.168897851864 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 3.340153484985552E-010 + E = -153.605529405539 + Variance = 1.60795072772661 + PT norm = 0.626244817318212 + PT2 = -0.717176780348070 + rPT2 = -0.515145639067054 + E+PT2 = -154.322706185887 +/- 0.000000000000000E+000 + E+rPT2 = -154.120675044606 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.808648667691727E-002 1.03638649563949 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100231019645788 2.72742603134428 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.822280725844053E-002 1.31220993546677 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.853542 s ] [ CPU TIME: 1880.028721 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.493661904717 + Vee = 149.806629901896 + Vecp = 0.000000000000000E+000 + T = 153.593596503560 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.983548938568 + Vee = 149.512784823298 + Vecp = 0.000000000000000E+000 + T = 153.415415102687 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.885406 s ] [ CPU TIME: 1882.276741 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.888331 s ] [ CPU TIME: 1882.470253 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.891044 s ] [ CPU TIME: 1882.652730 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.913681 s ] [ CPU TIME: 1884.204041 s ] <<<<< .. + +* Number of unique alpha determinants 1801 +* Number of unique beta determinants 1801 + +.. >>>>> [ RES MEM : 3.615547 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.963528 s ] [ CPU TIME: 1887.753945 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5515 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1275902241468430E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6436197837 0.000003 0.315E+00 -153.6056155517 0.000073 0.214E+00 + 2 -153.8589415770 0.002647 0.172E-01 -153.7984954961 0.000059 0.203E-01 + 3 -153.8760654577 0.000531 0.673E-03 -153.8112296948 0.000013 0.725E-03 + 4 -153.8770365839 0.000019 0.644E-04 -153.8119862747 0.000002 0.748E-04 + 5 -153.8771308085 0.000001 0.108E-04 -153.8120681547 0.000001 0.105E-04 + 6 -153.8771480079 0.000001 0.311E-05 -153.8120804424 0.000001 0.273E-05 + 7 -153.8771514926 0.000000 0.683E-06 -153.8120832816 0.000000 0.547E-06 + 8 -153.8771523081 0.000000 0.573E-07 -153.8120839330 0.000000 0.887E-07 + 9 -153.8771523901 0.000000 0.859E-08 -153.8120840399 0.000000 0.178E-07 + 10 -153.8771523989 0.000000 0.109E-08 -153.8120840642 0.000000 0.301E-08 + 11 -153.8771524005 0.000000 0.113E-09 -153.8120840684 0.000000 0.511E-09 + 12 -153.8771524007 0.000000 0.207E-10 -153.8120840691 0.000000 0.107E-09 + 13 -153.8771524007 0.000000 0.341E-11 -153.8120840693 0.000000 0.315E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.629368 GB ] [ VIRT MEM : 9.181583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.492614 s ] [ CPU TIME: 1925.737514 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.493389 s ] [ CPU TIME: 1925.793893 s ] <<<<< .. + +* Energy of state 1 -153.8771524007241 +* S^2 of state 1 0.2906846373589248E-09 +* Energy of state 2 -153.8120840692542 +* S^2 of state 2 0.3655506382420238E-10 +* Saved determinants 5515 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.039739 0.9617797 + # Total weight 2.113413 0.9617797 + +.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.774743 s ] [ CPU TIME: 1941.192619 s ] <<<<< .. + +* Number of generators 3913 + +.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.775040 s ] [ CPU TIME: 1941.215066 s ] <<<<< .. + +* Number of selectors 3913 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8771524007241 +* PT2 Energy denominator -153.8120840692542 + +.. >>>>> [ RES MEM : 3.627850 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.785393 s ] [ CPU TIME: 1941.946185 s ] <<<<< .. + +* Number of generators 2703 + +.. >>>>> [ RES MEM : 3.627850 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.785697 s ] [ CPU TIME: 1941.966988 s ] <<<<< .. + +* Number of selectors 2703 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* Number of tasks 2703 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7808358523994684E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2546379976 0.125E-02 1.1669031509 0.1318829912 4.7068 + 8 -154.2547030062 0.354E-03 1.1672978700 0.1318939730 6.2341 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.699364 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.813837 s ] [ CPU TIME: 2437.921166 s ] <<<<< .. + +* Number of generators 1212 + +.. >>>>> [ RES MEM : 3.699364 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.814124 s ] [ CPU TIME: 2437.942254 s ] <<<<< .. + +* Number of selectors 1212 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* Number of tasks 1212 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7800946101546287E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1951797533 0.563E-03 1.1637129471 0.1378345204 15.9054 + 516 -154.1953445909 0.00 1.1645065397 0.1378733115 15.9182 +========== ================= =========== =============== =============== ================= + n_d = 7799 + Using pt2-matching weight in selection + # PT2 weight 1.039739 0.9617797 + # Total weight 2.113413 0.9617797 + +.. >>>>> [ RES MEM : 3.699615 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.763936 s ] [ CPU TIME: 3563.342477 s ] <<<<< .. + +* Number of generators 3913 + +.. >>>>> [ RES MEM : 3.699615 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.764231 s ] [ CPU TIME: 3563.364195 s ] <<<<< .. + +* Number of selectors 3913 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.019675 0.9807051 + # Total weight 2.072629 0.9807051 +* Correlation ratio 0.4499547800164155 + +Summary at N_det = 5515 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.87715240 -153.81208407 +# Excit. (au) 0.00000000 0.06506833 +# Excit. (eV) 0.00000000 1.77060018 +# PT2 -0.37754983 0.00024009 -0.38326052 0.00000000 +# rPT2 -0.33355599 0.00021212 -0.33682179 0.00000000 +# +# E+PT2 -154.25470223 0.00024009 -154.19534459 0.00000000 +# E+rPT2 -154.21070839 0.00021212 -154.14890586 0.00000000 +# Excit. (au) 0.00000000 0.00033954 0.05935764 0.00024009 +# Excit. (eV) 0.00000000 0.00923939 1.61520418 0.00653324 +# ============ ============================= ============================= + + N_det = 5515 + N_states = 2 + N_sop = 1628 + + * State 1 + < S^2 > = 2.906846373589248E-010 + E = -153.877152400724 + Variance = 1.16733414922886 + PT norm = 0.363171341419551 + PT2 = -0.377549826218602 + rPT2 = -0.333555985458175 + E+PT2 = -154.254702226943 +/- 2.400918887177548E-004 + E+rPT2 = -154.210708386182 +/- 2.121152785153090E-004 + + * State 2 + < S^2 > = 3.655506382420238E-011 + E = -153.812084069254 + Variance = 1.16450653972238 + PT norm = 0.371312956252921 + PT2 = -0.383260521665791 + rPT2 = -0.336821786572059 + E+PT2 = -154.195344590920 +/- 0.000000000000000E+000 + E+rPT2 = -154.148905855826 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.506833146994495E-002 1.77060017641678 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.935763602275562E-002 1.61520417750559 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.180253035606142E-002 1.68173316695527 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.078675554401 + Vee = 149.786531796295 + Vecp = 0.000000000000000E+000 + T = 153.965171750338 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.583374205318 + Vee = 149.516638350819 + Vecp = 0.000000000000000E+000 + T = 153.804832178200 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5253 -154.28344842 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5151 -154.20222880 0.08121962 2.21009940 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3223 +* Number of unique beta determinants 3223 + +.. >>>>> [ RES MEM : 3.700729 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.893910 s ] [ CPU TIME: 3572.403311 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13326 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2731880545616150E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8772137517 0.000050 0.443E-01 -153.8120884240 0.000004 0.478E-01 + 2 -153.9717096819 0.000016 0.318E-02 -153.9100494461 0.000020 0.442E-02 + 3 -153.9737742822 0.000004 0.318E-03 -153.9126885365 0.000003 0.387E-03 + 4 -153.9740271657 0.000000 0.127E-04 -153.9129966215 0.000000 0.161E-04 + 5 -153.9740451261 0.000000 0.794E-06 -153.9130201329 0.000000 0.142E-05 + 6 -153.9740463165 0.000000 0.778E-07 -153.9130220823 0.000000 0.248E-06 + 7 -153.9740464413 0.000000 0.211E-07 -153.9130224059 0.000000 0.630E-07 + 8 -153.9740464654 0.000000 0.538E-08 -153.9130224851 0.000000 0.100E-07 + 9 -153.9740464731 0.000000 0.634E-09 -153.9130225026 0.000000 0.189E-08 + 10 -153.9740464741 0.000000 0.891E-10 -153.9130225057 0.000000 0.429E-09 + 11 -153.9740464742 0.000000 0.108E-10 -153.9130225065 0.000000 0.703E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.717628 GB ] [ VIRT MEM : 9.258125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.628865 s ] [ CPU TIME: 3624.561051 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.712944 GB ] [ VIRT MEM : 9.252163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.629890 s ] [ CPU TIME: 3624.635483 s ] <<<<< .. + +* Energy of state 1 -153.9740464742270 +* S^2 of state 1 0.1444071231497599E-10 +* Energy of state 2 -153.9130225064679 +* S^2 of state 2 0.1160539869078351E-10 +* Saved determinants 13326 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.019675 0.9807051 + # Total weight 2.070074 0.9807051 + +.. >>>>> [ RES MEM : 3.710709 GB ] [ VIRT MEM : 9.249176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.061503 s ] [ CPU TIME: 3645.655901 s ] <<<<< .. + +* Number of generators 11677 + +.. >>>>> [ RES MEM : 3.710709 GB ] [ VIRT MEM : 9.249176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.061841 s ] [ CPU TIME: 3645.680566 s ] <<<<< .. + +* Number of selectors 11677 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9740464742270 +* PT2 Energy denominator -153.9130225064679 + +.. >>>>> [ RES MEM : 3.708450 GB ] [ VIRT MEM : 9.245468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.074882 s ] [ CPU TIME: 3646.616461 s ] <<<<< .. + +* Number of generators 8491 + +.. >>>>> [ RES MEM : 3.708450 GB ] [ VIRT MEM : 9.245468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.075181 s ] [ CPU TIME: 3646.638770 s ] <<<<< .. + +* Number of selectors 8491 +* Number of comb teeth 89 +* pt2_n_tasks_max 1 +* Number of tasks 8491 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1638195573166013 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2398376565 0.959E-03 0.9364651609 0.0808301832 9.4875 + 9 -154.2396701929 0.318E-03 0.9358269810 0.0807733079 10.8074 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.932735 GB ] [ VIRT MEM : 9.438644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.922859 s ] [ CPU TIME: 4484.507532 s ] <<<<< .. + +* Number of generators 3198 + +.. >>>>> [ RES MEM : 3.932735 GB ] [ VIRT MEM : 9.438644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.923151 s ] [ CPU TIME: 4484.529502 s ] <<<<< .. + +* Number of selectors 3198 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 3198 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1635575125366449 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1773050824 0.586E-03 0.9221527556 0.0817423771 19.9607 + 145 -154.1777358432 0.881E-05 0.9250768090 0.0818036269 21.0408 +========== ================= =========== =============== =============== ================= + n_d = 18845 + Using pt2-matching weight in selection + # PT2 weight 1.019675 0.9807051 + # Total weight 2.070074 0.9807051 + +.. >>>>> [ RES MEM : 3.934364 GB ] [ VIRT MEM : 9.436390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.764834 s ] [ CPU TIME: 6025.178939 s ] <<<<< .. + +* Number of generators 11677 + +.. >>>>> [ RES MEM : 3.934364 GB ] [ VIRT MEM : 9.436390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.765148 s ] [ CPU TIME: 6025.201998 s ] <<<<< .. + +* Number of selectors 11677 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.029543 0.9713051 + # Total weight 2.090107 0.9713051 +* Correlation ratio 0.6006191138340078 + +Summary at N_det = 13326 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.97404647 -153.91302251 +# Excit. (au) 0.00000000 0.06102397 +# Excit. (eV) 0.00000000 1.66054739 +# PT2 -0.26573018 0.00022824 -0.26470160 0.00000535 +# rPT2 -0.24586721 0.00021118 -0.24468606 0.00000494 +# +# E+PT2 -154.23977665 0.00022824 -154.17772411 0.00000535 +# E+rPT2 -154.21991368 0.00021118 -154.15770857 0.00000494 +# Excit. (au) 0.00000000 0.00032278 0.06205255 0.00022830 +# Excit. (eV) 0.00000000 0.00878335 1.68853645 0.00621247 +# ============ ============================= ============================= + + N_det = 13326 + N_states = 2 + N_sop = 2610 + + * State 1 + < S^2 > = 1.444071231497599E-011 + E = -153.974046474227 + Variance = 0.936459236680141 + PT norm = 0.284231243311965 + PT2 = -0.265730178453847 + rPT2 = -0.245867206199698 + E+PT2 = -154.239776652681 +/- 2.282413053918969E-004 + E+rPT2 = -154.219913680427 +/- 2.111805758103779E-004 + + * State 2 + < S^2 > = 1.160539869078351E-011 + E = -153.913022506468 + Variance = 0.925026451172308 + PT norm = 0.286008550354607 + PT2 = -0.264701599779297 + rPT2 = -0.244686061928610 + E+PT2 = -154.177724106247 +/- 5.348803789244852E-006 + E+rPT2 = -154.157708568397 +/- 4.944351436902478E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.102396775912666E-002 1.66054739131999 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.205254643367675E-002 1.68853645360996 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.220511203022738E-002 1.69268797657152 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.020980875262 + Vee = 149.607392362427 + Vecp = 0.000000000000000E+000 + T = 153.989722431564 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.659113065625 + Vee = 149.415157664361 + Vecp = 0.000000000000000E+000 + T = 153.881113287752 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3336 -154.24572405 + -0.5253 -154.26920051 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3368 -154.18108605 0.06463800 1.75889035 + -0.5151 -154.19354316 0.07565735 2.05874213 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6215 +* Number of unique beta determinants 6215 + +.. >>>>> [ RES MEM : 3.938545 GB ] [ VIRT MEM : 9.440300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.000101 s ] [ CPU TIME: 6041.903852 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32187 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6117115914821625E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9740587681 0.000009 0.273E-01 -153.9130244193 0.000001 0.287E-01 + 2 -154.0461802606 0.000008 0.154E-02 -153.9876918545 0.000005 0.207E-02 + 3 -154.0475047764 0.000001 0.207E-03 -153.9891600813 0.000001 0.212E-03 + 4 -154.0476752993 0.000000 0.827E-05 -153.9893756790 0.000000 0.736E-05 + 5 -154.0476870918 0.000000 0.654E-06 -153.9893895057 0.000000 0.788E-06 + 6 -154.0476881563 0.000000 0.461E-07 -153.9893908476 0.000000 0.884E-07 + 7 -154.0476882511 0.000000 0.619E-08 -153.9893910165 0.000000 0.128E-07 + 8 -154.0476882633 0.000000 0.105E-08 -153.9893910387 0.000000 0.366E-08 + 9 -154.0476882651 0.000000 0.216E-09 -153.9893910441 0.000000 0.660E-09 + 10 -154.0476882654 0.000000 0.326E-10 -153.9893910453 0.000000 0.127E-09 + 11 -154.0476882654 0.000000 0.322E-11 -153.9893910454 0.000000 0.209E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.996246 GB ] [ VIRT MEM : 9.718422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.013705 s ] [ CPU TIME: 6186.434319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.979038 GB ] [ VIRT MEM : 9.696571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.016252 s ] [ CPU TIME: 6186.618580 s ] <<<<< .. + +* Energy of state 1 -154.0476882654452 +* S^2 of state 1 0.5188760324572701E-11 +* Energy of state 2 -153.9893910454336 +* S^2 of state 2 0.1379291098137250E-10 +* Saved determinants 32187 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.029543 0.9713051 + # Total weight 2.090374 0.9713051 + +.. >>>>> [ RES MEM : 3.974922 GB ] [ VIRT MEM : 9.684925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.757903 s ] [ CPU TIME: 6221.647374 s ] <<<<< .. + +* Number of generators 30377 + +.. >>>>> [ RES MEM : 3.974922 GB ] [ VIRT MEM : 9.684925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.758260 s ] [ CPU TIME: 6221.673758 s ] <<<<< .. + +* Number of selectors 30377 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0476882654452 +* PT2 Energy denominator -153.9893910454336 + +.. >>>>> [ RES MEM : 3.980373 GB ] [ VIRT MEM : 9.691723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.780773 s ] [ CPU TIME: 6223.289584 s ] <<<<< .. + +* Number of generators 22509 + +.. >>>>> [ RES MEM : 3.980373 GB ] [ VIRT MEM : 9.691723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.781100 s ] [ CPU TIME: 6223.313861 s ] <<<<< .. + +* Number of selectors 22509 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23173 +* Number of fragmented tasks 332 +* Number of threads for PT2 72 +* Memory (Gb) 0.3709209875389934 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2375014629 0.603E-03 0.7450091971 0.0515151546 8.1469 + 4 -154.2377774971 0.589E-03 0.7472775413 0.0515280487 12.4686 + 7 -154.2380424161 0.413E-03 0.7483555765 0.0516014951 15.9237 + 9 -154.2379266808 0.355E-03 0.7474804304 0.0515889139 18.4306 + 15 -154.2380884211 0.217E-03 0.7482305361 0.0516306895 19.8416 + 18 -154.2379399046 0.170E-03 0.7475214005 0.0515981131 21.5901 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.353878 GB ] [ VIRT MEM : 9.974819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.539889 s ] [ CPU TIME: 7771.446131 s ] <<<<< .. + +* Number of generators 7908 + +.. >>>>> [ RES MEM : 4.353878 GB ] [ VIRT MEM : 9.974819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.540188 s ] [ CPU TIME: 7771.468344 s ] <<<<< .. + +* Number of selectors 7908 +* Number of comb teeth 98 +* pt2_n_tasks_max 1 +* Number of tasks 7908 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3701223178207874 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1757489003 0.468E-03 0.7311749102 0.0509113076 29.7434 + 52 -154.1756195412 0.605E-04 0.7301429618 0.0508984406 30.8799 +========== ================= =========== =============== =============== ================= + n_d = 45519 + Using pt2-matching weight in selection + # PT2 weight 1.029543 0.9713051 + # Total weight 2.090374 0.9713051 + +.. >>>>> [ RES MEM : 4.434452 GB ] [ VIRT MEM : 10.049625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.467068 s ] [ CPU TIME: 10027.570900 s ] <<<<< .. + +* Number of generators 30377 + +.. >>>>> [ RES MEM : 4.434452 GB ] [ VIRT MEM : 10.049625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.467415 s ] [ CPU TIME: 10027.596787 s ] <<<<< .. + +* Number of selectors 30377 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.031949 0.9690399 + # Total weight 2.095260 0.9690399 +* Correlation ratio 0.7102143759669904 + +Summary at N_det = 32187 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.04768827 -153.98939105 +# Excit. (au) 0.00000000 0.05829722 +# Excit. (eV) 0.00000000 1.58634878 +# PT2 -0.19025164 0.00017029 -0.18623926 0.00005485 +# rPT2 -0.18091668 0.00016194 -0.17721851 0.00005219 +# +# E+PT2 -154.23793990 0.00017029 -154.17563031 0.00005485 +# E+rPT2 -154.22860495 0.00016194 -154.16660955 0.00005219 +# Excit. (au) 0.00000000 0.00024083 0.06230960 0.00017891 +# Excit. (eV) 0.00000000 0.00655327 1.69553119 0.00486831 +# ============ ============================= ============================= + + N_det = 32187 + N_states = 2 + N_sop = 4849 + + * State 1 + < S^2 > = 5.188760324572701E-012 + E = -154.047688265445 + Variance = 0.747521400534725 + PT norm = 0.227152180587556 + PT2 = -0.190251639167614 + rPT2 = -0.180916679850735 + E+PT2 = -154.237939904613 +/- 1.702913276983229E-004 + E+rPT2 = -154.228604945296 +/- 1.619357486187613E-004 + + * State 2 + < S^2 > = 1.379291098137250E-011 + E = -153.989391045434 + Variance = 0.730158897371281 + PT norm = 0.225614414095751 + PT2 = -0.186239260875058 + rPT2 = -0.177218508484857 + E+PT2 = -154.175630306309 +/- 5.485055153337955E-005 + E+rPT2 = -154.166609553918 +/- 5.219379032457884E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.829722001163873E-002 1.58634877682230 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.230959830419547E-002 1.69553119401604 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.199539137750776E-002 1.68698118470649 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.930460121323 + Vee = 149.436162351686 + Vecp = 0.000000000000000E+000 + T = 153.996789897147 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.631734098393 + Vee = 149.287281159037 + Vecp = 0.000000000000000E+000 + T = 153.905242286877 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2459 -154.25281406 + -0.3336 -154.24928216 + -0.5253 -154.26318832 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2447 -154.18998997 0.06282409 1.70953129 + -0.3368 -154.18556518 0.06371698 1.73382800 + -0.5151 -154.19150046 0.07168786 1.95072679 + =========== =================== =================== =================== + +* Number of unique alpha determinants 12837 +* Number of unique beta determinants 12837 + +.. >>>>> [ RES MEM : 4.443531 GB ] [ VIRT MEM : 10.054276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.144531 s ] [ CPU TIME: 10076.016710 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 77722 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1411222442984581 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0476913945 0.000002 0.173E-01 -153.9893924618 0.000001 0.177E-01 + 2 -154.1014381870 0.000004 0.720E-03 -154.0432086643 0.000002 0.815E-03 + 3 -154.1024641153 0.000001 0.148E-03 -154.0443206405 0.000000 0.137E-03 + 4 -154.1025741260 0.000000 0.720E-05 -154.0444320484 0.000000 0.830E-05 + 5 -154.1025846503 0.000000 0.654E-06 -154.0444435318 0.000000 0.808E-06 + 6 -154.1025856826 0.000000 0.441E-07 -154.0444449056 0.000000 0.857E-07 + 7 -154.1025857763 0.000000 0.498E-08 -154.0444451014 0.000000 0.142E-07 + 8 -154.1025857861 0.000000 0.852E-09 -154.0444451316 0.000000 0.295E-08 + 9 -154.1025857875 0.000000 0.177E-09 -154.0444451362 0.000000 0.708E-09 + 10 -154.1025857878 0.000000 0.312E-10 -154.0444451370 0.000000 0.132E-09 + 11 -154.1025857879 -0.000000 0.490E-11 -154.0444451372 0.000000 0.268E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.537907 GB ] [ VIRT MEM : 10.159321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.838787 s ] [ CPU TIME: 10484.971744 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.496368 GB ] [ VIRT MEM : 10.106579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.844107 s ] [ CPU TIME: 10485.354679 s ] <<<<< .. + +* Energy of state 1 -154.1025857878795 +* S^2 of state 1 -0.9605372217202940E-12 +* Energy of state 2 -154.0444451371611 +* S^2 of state 2 0.1045358545761563E-09 +* Saved determinants 77722 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.031949 0.9690399 + # Total weight 2.092122 0.9690399 + +.. >>>>> [ RES MEM : 4.467045 GB ] [ VIRT MEM : 10.072723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.284779 s ] [ CPU TIME: 10533.499471 s ] <<<<< .. + +* Number of generators 75473 + +.. >>>>> [ RES MEM : 4.467045 GB ] [ VIRT MEM : 10.072723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.285228 s ] [ CPU TIME: 10533.532819 s ] <<<<< .. + +* Number of selectors 75473 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.1025857878795 +* PT2 Energy denominator -154.0444451371611 + +.. >>>>> [ RES MEM : 4.482788 GB ] [ VIRT MEM : 10.087864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.336317 s ] [ CPU TIME: 10537.200726 s ] <<<<< .. + +* Number of generators 56461 + +.. >>>>> [ RES MEM : 4.482788 GB ] [ VIRT MEM : 10.087864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.336744 s ] [ CPU TIME: 10537.231992 s ] <<<<< .. + +* Number of selectors 56461 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 63100 +* Number of fragmented tasks 5111 +* Number of threads for PT2 72 +* Memory (Gb) 0.8708479161188006 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2377336418 0.155E-02 0.5816167818 0.0334028567 15.1417 + 4 -154.2381652036 0.110E-02 0.5835666747 0.0335171014 18.1839 + 6 -154.2379008612 0.598E-03 0.5831666802 0.0334123596 19.8793 + 7 -154.2380946511 0.576E-03 0.5842378069 0.0334475768 23.0603 + 9 -154.2380926004 0.433E-03 0.5843880233 0.0334470809 28.0344 + 13 -154.2383448714 0.277E-03 0.5853717598 0.0335139014 29.5703 + 15 -154.2381899824 0.438E-03 0.5845933499 0.0334818568 33.7020 + 19 -154.2383412657 0.391E-03 0.5854276837 0.0335119243 36.3303 + 20 -154.2382702247 0.383E-03 0.5849533098 0.0335026447 39.3646 + 24 -154.2381052273 0.299E-03 0.5840525831 0.0334688514 41.2839 + 27 -154.2381999326 0.268E-03 0.5845032635 0.0334877653 44.0106 + 28 -154.2383163849 0.283E-03 0.5850949325 0.0335116830 46.8066 + 30 -154.2383407473 0.256E-03 0.5852908827 0.0335141249 48.6056 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.346931 GB ] [ VIRT MEM : 10.781227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.787167 s ] [ CPU TIME: 14058.748577 s ] <<<<< .. + +* Number of generators 19134 + +.. >>>>> [ RES MEM : 5.346931 GB ] [ VIRT MEM : 10.781227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.787497 s ] [ CPU TIME: 14058.772806 s ] <<<<< .. + +* Number of selectors 19134 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19433 +* Number of fragmented tasks 299 +* Number of threads for PT2 72 +* Memory (Gb) 0.8688490397483111 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1756813891 0.944E-03 0.5676519489 0.0323658575 25.8611 + 23 -154.1760267533 0.225E-03 0.5679872695 0.0325123579 27.0491 + 25 -154.1760458969 0.205E-03 0.5681542519 0.0325136220 28.1962 +========== ================= =========== =============== =============== ================= + n_d = 109915 + Using pt2-matching weight in selection + # PT2 weight 1.031949 0.9690399 + # Total weight 2.092122 0.9690399 + +.. >>>>> [ RES MEM : 5.356033 GB ] [ VIRT MEM : 10.783047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.041256 s ] [ CPU TIME: 16209.001431 s ] <<<<< .. + +* Number of generators 75473 + +.. >>>>> [ RES MEM : 5.356033 GB ] [ VIRT MEM : 10.783047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.041742 s ] [ CPU TIME: 16209.035716 s ] <<<<< .. + +* Number of selectors 75473 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 1.116817 0.8954015 + # Total weight 2.264179 0.8954015 +* Correlation ratio 0.7914311622678502 + +Summary at N_det = 77722 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10258579 -154.04444514 +# Excit. (au) 0.00000000 0.05814065 +# Excit. (eV) 0.00000000 1.58208831 +# PT2 -0.13571691 0.00025008 -0.13160923 0.00019737 +# rPT2 -0.13131703 0.00024198 -0.12746460 0.00019116 +# +# E+PT2 -154.23830270 0.00025008 -154.17605437 0.00019737 +# E+rPT2 -154.23390281 0.00024198 -154.17190973 0.00019116 +# Excit. (au) 0.00000000 0.00035367 0.06224833 0.00031859 +# Excit. (eV) 0.00000000 0.00962394 1.69386403 0.00866924 +# ============ ============================= ============================= + + N_det = 77722 + N_states = 2 + N_sop = 9859 + + * State 1 + < S^2 > = -9.605372217202940E-013 + E = -154.102585787880 + Variance = 0.585094218467451 + PT norm = 0.183046036228149 + PT2 = -0.135716913959653 + rPT2 = -0.131317025228825 + E+PT2 = -154.238302701839 +/- 2.500845844448194E-004 + E+rPT2 = -154.233902813108 +/- 2.419769410218362E-004 + + * State 2 + < S^2 > = 1.045358545761563E-010 + E = -154.044445137161 + Variance = 0.568172889710620 + PT norm = 0.180321898404370 + PT2 = -0.131609233547750 + rPT2 = -0.127464596383166 + E+PT2 = -154.176054370709 +/- 1.973736250894191E-004 + E+rPT2 = -154.171909733544 +/- 1.911579361153063E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.814065071845675E-002 1.58208830768368 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.224833113035941E-002 1.69386402864769 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.199307956413236E-002 1.68691827703577 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.864570915079 + Vee = 149.312985560878 + Vecp = 0.000000000000000E+000 + T = 153.999179959277 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.561840757688 + Vee = 149.161126427103 + Vecp = 0.000000000000000E+000 + T = 153.906449586379 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1809 -154.24792913 + -0.2459 -154.25030219 + -0.3336 -154.24919771 + -0.5253 -154.25907527 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1772 -154.18548827 0.06244086 1.69910291 + -0.2447 -154.18770792 0.06259427 1.70327749 + -0.3368 -154.18596807 0.06322965 1.72056703 + -0.5151 -154.18994210 0.06913317 1.88121000 + =========== =================== =================== =================== + +* Number of unique beta determinants 22663 +* Number of unique alpha determinants 22663 + +.. >>>>> [ RES MEM : 5.359081 GB ] [ VIRT MEM : 10.782917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.457999 s ] [ CPU TIME: 16310.135307 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 147144 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2622174620628357 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0384234564 0.000000 0.144E-01 -153.8750179914 0.137723 0.185E+00 + 2 -154.1006551836 0.023513 0.191E-01 -154.0675146455 0.000001 0.148E-02 + 3 -154.1234316814 0.005664 0.146E-02 -154.0696392381 0.000001 0.214E-03 + 4 -154.1260688762 0.001691 0.225E-03 -154.0698991553 0.000001 0.290E-04 + 5 -154.1264444864 0.000268 0.391E-04 -154.0699417782 0.000000 0.261E-05 + 6 -154.1265072324 0.000032 0.688E-05 -154.0699459434 0.000000 0.263E-06 + 7 -154.1265178973 0.000003 0.788E-06 -154.0699464225 0.000000 0.283E-07 + 8 -154.1265194092 0.000000 0.976E-07 -154.0699464819 0.000000 0.280E-08 + 9 -154.1265196001 0.000000 0.125E-07 -154.0699464873 0.000000 0.450E-09 + 10 -154.1265196224 0.000000 0.181E-08 -154.0699464880 0.000000 0.976E-10 + 11 -154.1265196253 0.000000 0.290E-09 -154.0699464881 0.000000 0.164E-10 + 12 -154.1265196257 -0.000000 0.425E-10 -154.0699464882 0.000000 0.248E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.624691 GB ] [ VIRT MEM : 11.063473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.687863 s ] [ CPU TIME: 17252.952148 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.539345 GB ] [ VIRT MEM : 10.964344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.698926 s ] [ CPU TIME: 17253.747539 s ] <<<<< .. + +* Energy of state 1 -154.1265196257432 +* S^2 of state 1 -0.2763196438329860E-09 +* Energy of state 2 -154.0699464881542 +* S^2 of state 2 0.1658713178941611E-11 +* Saved determinants 147144 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.116817 0.8954015 + # Total weight 2.261559 0.8954015 + +.. >>>>> [ RES MEM : 5.476643 GB ] [ VIRT MEM : 10.898304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.077368 s ] [ CPU TIME: 17313.562914 s ] <<<<< .. + +* Number of generators 144342 + +.. >>>>> [ RES MEM : 5.476643 GB ] [ VIRT MEM : 10.898304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.078043 s ] [ CPU TIME: 17313.611824 s ] <<<<< .. + +* Number of selectors 144342 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* PT2 Energy denominator -154.1265196257432 +* PT2 Energy denominator -154.0699464881542 + +.. >>>>> [ RES MEM : 5.498287 GB ] [ VIRT MEM : 10.921886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.193435 s ] [ CPU TIME: 17321.898556 s ] <<<<< .. + +* Number of generators 108806 + +.. >>>>> [ RES MEM : 5.498287 GB ] [ VIRT MEM : 10.921886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.194000 s ] [ CPU TIME: 17321.939825 s ] <<<<< .. + +* Number of selectors 108806 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 124522 +* Number of fragmented tasks 6246 +* Number of threads for PT2 72 +* Memory (Gb) 1.633074528053403 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2382604345 0.107E-02 0.5051739335 0.0262567468 21.1588 + 4 -154.2387803020 0.838E-03 0.5090150585 0.0263034334 25.2963 + 5 -154.2388839698 0.632E-03 0.5092735621 0.0263346422 27.7597 + 6 -154.2384184318 0.759E-03 0.5071996727 0.0262194710 31.6953 + 7 -154.2384592447 0.637E-03 0.5077805478 0.0262060880 34.8096 + 8 -154.2384591879 0.516E-03 0.5073324697 0.0262286481 37.9988 + 10 -154.2393719732 0.743E-03 0.5113487919 0.0264480607 39.0223 + 11 -154.2394643572 0.678E-03 0.5123065751 0.0264477152 40.2310 + 12 -154.2395441216 0.644E-03 0.5131903450 0.0264447886 41.7043 + 13 -154.2394450566 0.499E-03 0.5125075000 0.0264283350 44.8597 + 15 -154.2391491708 0.492E-03 0.5109157505 0.0263728053 47.4375 + 18 -154.2391387366 0.457E-03 0.5100192743 0.0264127224 50.4914 + 19 -154.2390209905 0.448E-03 0.5094724868 0.0263859214 52.2744 + 20 -154.2391097114 0.423E-03 0.5097133997 0.0264196379 55.4482 + 23 -154.2388127493 0.400E-03 0.5081080400 0.0263618799 56.5595 + 24 -154.2388640008 0.372E-03 0.5085532839 0.0263647699 59.3063 + 25 -154.2388343236 0.358E-03 0.5083146457 0.0263622418 61.0558 + 27 -154.2388619309 0.346E-03 0.5085320525 0.0263662532 63.8895 + 29 -154.2387299337 0.309E-03 0.5078002514 0.0263414513 66.3453 + 30 -154.2387434380 0.299E-03 0.5078886989 0.0263438535 74.8023 + 35 -154.2388582069 0.217E-03 0.5084497593 0.0263665466 76.2019 + 36 -154.2388540646 0.224E-03 0.5085522792 0.0263604946 79.8229 + 41 -154.2389397487 0.203E-03 0.5091462473 0.0263711722 82.6621 + 42 -154.2389899065 0.204E-03 0.5093558147 0.0263825659 84.0938 + 45 -154.2391358301 0.211E-03 0.5099620768 0.0264178204 86.4153 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.668308 GB ] [ VIRT MEM : 10.846474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.214569 s ] [ CPU TIME: 23516.700090 s ] <<<<< .. + +* Number of generators 35775 + +.. >>>>> [ RES MEM : 5.668308 GB ] [ VIRT MEM : 10.846474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.214963 s ] [ CPU TIME: 23516.728493 s ] <<<<< .. + +* Number of selectors 35775 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 40029 +* Number of fragmented tasks 3630 +* Number of threads for PT2 72 +* Memory (Gb) 1.629195415414870 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1782756539 0.495E-03 0.4974288297 0.0250874584 20.3917 + 8 -154.1771633118 0.668E-03 0.4882934513 0.0250347934 22.6498 + 9 -154.1776331931 0.716E-03 0.4907672229 0.0251215753 23.7927 + 11 -154.1776749890 0.564E-03 0.4909554850 0.0251321467 25.5291 + 12 -154.1777028528 0.487E-03 0.4917905517 0.0251044896 27.1079 + 14 -154.1777545299 0.417E-03 0.4922011439 0.0251025012 28.7222 + 15 -154.1778333611 0.378E-03 0.4924545815 0.0251272925 30.0344 + 17 -154.1778800396 0.332E-03 0.4929347803 0.0251239951 31.4264 + 18 -154.1778226327 0.295E-03 0.4925460119 0.0251169147 32.6141 + 19 -154.1778362325 0.279E-03 0.4925724936 0.0251216427 33.8648 + 20 -154.1776504417 0.312E-03 0.4917957656 0.0250772168 35.3663 + 22 -154.1776081091 0.293E-03 0.4914856241 0.0250733508 36.6598 + 24 -154.1774838935 0.257E-03 0.4907905432 0.0250498110 38.1003 + 25 -154.1774911233 0.247E-03 0.4907879250 0.0250532029 39.2626 + 27 -154.1776264998 0.238E-03 0.4917137173 0.0250702602 41.3107 + 28 -154.1776266046 0.230E-03 0.4917005474 0.0250705358 42.8274 + 30 -154.1775625753 0.209E-03 0.4914569274 0.0250591794 44.7592 + 32 -154.1775956891 0.194E-03 0.4915204246 0.0250695427 47.4602 +========== ================= =========== =============== =============== ================= + n_d = 208093 + Using pt2-matching weight in selection + # PT2 weight 1.116817 0.8954015 + # Total weight 2.261559 0.8954015 + +.. >>>>> [ RES MEM : 5.728455 GB ] [ VIRT MEM : 10.893375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.561333 s ] [ CPU TIME: 27035.656115 s ] <<<<< .. + +* Number of generators 144342 + +.. >>>>> [ RES MEM : 5.728455 GB ] [ VIRT MEM : 10.893375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 394.561971 s ] [ CPU TIME: 27035.701915 s ] <<<<< .. + +* Number of selectors 144342 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 + Using pt2-matching weight in selection + # PT2 weight 1.208131 0.8277245 + # Total weight 2.446470 0.8277245 +* Correlation ratio 0.8263813148040110 + +Summary at N_det = 147144 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12651963 -154.06994649 +# Excit. (au) 0.00000000 0.05657314 +# Excit. (eV) 0.00000000 1.53943409 +# PT2 -0.11261582 0.00020145 -0.10761299 0.00017472 +# rPT2 -0.10971731 0.00019626 -0.10498195 0.00017045 +# +# E+PT2 -154.23913545 0.00020145 -154.17755948 0.00017472 +# E+rPT2 -154.23623693 0.00019626 -154.17492844 0.00017045 +# Excit. (au) 0.00000000 0.00028489 0.06157597 0.00026666 +# Excit. (eV) 0.00000000 0.00775221 1.67556812 0.00725622 +# ============ ============================= ============================= + + N_det = 147144 + N_states = 2 + N_sop = 17161 + + * State 1 + < S^2 > = -2.763196438329860E-010 + E = -154.126519625743 + Variance = 0.509958757107931 + PT norm = 0.162536304370396 + PT2 = -0.112615823818120 + rPT2 = -0.109717306502906 + E+PT2 = -154.239135449561 +/- 2.014466057379093E-004 + E+rPT2 = -154.236236932246 +/- 1.962617528901827E-004 + + * State 2 + < S^2 > = 1.658713178941611E-012 + E = -154.069946488154 + Variance = 0.491354467128760 + PT norm = 0.158309231490179 + PT2 = -0.107612992420854 + rPT2 = -0.104981954336517 + E+PT2 = -154.177559480575 +/- 1.747210318322637E-004 + E+rPT2 = -154.174928442491 +/- 1.704492642831607E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.657313758902660E-002 1.53943408617829 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.157596898629264E-002 1.67556811565889 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.130848975541880E-002 1.66828963221427 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.856956058135 + Vee = 149.268678375134 + Vecp = 0.000000000000000E+000 + T = 154.011938450213 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.518622277653 + Vee = 149.090386912667 + Vecp = 0.000000000000000E+000 + T = 153.908469269788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1313 -154.24809326 + -0.1809 -154.24798219 + -0.2459 -154.24962750 + -0.3336 -154.24904433 + -0.5253 -154.25683119 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1275 -154.18902420 0.05906905 1.60735141 + -0.1772 -154.18668005 0.06130214 1.66811697 + -0.2447 -154.18771228 0.06191522 1.68479952 + -0.3368 -154.18644175 0.06260258 1.70350351 + -0.5151 -154.18935560 0.06747559 1.83610494 + =========== =================== =================== =================== + +* Number of unique beta determinants 49905 +* Number of unique alpha determinants 49905 + +.. >>>>> [ RES MEM : 5.826782 GB ] [ VIRT MEM : 10.992306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.092122 s ] [ CPU TIME: 27285.806685 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 355248 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6186827793717384 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1265198153 0.000000 0.551E-02 -154.0699468105 0.000000 0.485E-02 + 2 -154.1454342748 0.000002 0.312E-03 -154.0865110103 0.000001 0.396E-03 + 3 -154.1459821604 0.000001 0.739E-04 -154.0870616097 0.000000 0.915E-04 + 4 -154.1460609005 0.000001 0.760E-05 -154.0871760367 0.000000 0.160E-04 + 5 -154.1460742501 0.000000 0.613E-06 -154.0872044011 0.000000 0.329E-05 + 6 -154.1460756586 0.000000 0.818E-07 -154.0872092365 0.000000 0.243E-06 + 7 -154.1460758298 0.000000 0.115E-07 -154.0872097164 0.000000 0.234E-07 + 8 -154.1460758551 0.000000 0.180E-08 -154.0872097636 0.000000 0.349E-08 + 9 -154.1460758593 0.000000 0.335E-09 -154.0872097701 0.000000 0.502E-09 + 10 -154.1460758600 0.000000 0.544E-10 -154.0872097712 0.000000 0.778E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.252914 GB ] [ VIRT MEM : 11.481129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.401072 s ] [ CPU TIME: 29410.157546 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.919468 GB ] [ VIRT MEM : 11.083168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.472641 s ] [ CPU TIME: 29415.298391 s ] <<<<< .. + +* Energy of state 1 -154.1460758600068 +* S^2 of state 1 0.2417418255935488E-09 +* Energy of state 2 -154.0872097711520 +* S^2 of state 2 0.1418802657609380E-10 +* Saved determinants 355248 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.208131 0.8277245 + # Total weight 2.443364 0.8277245 + +.. >>>>> [ RES MEM : 5.874729 GB ] [ VIRT MEM : 11.038662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.099087 s ] [ CPU TIME: 29516.996160 s ] <<<<< .. + +* Number of generators 349339 + +.. >>>>> [ RES MEM : 5.874729 GB ] [ VIRT MEM : 11.038662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.100161 s ] [ CPU TIME: 29517.073005 s ] <<<<< .. + +* Number of selectors 349339 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* PT2 Energy denominator -154.1460758600068 +* PT2 Energy denominator -154.0872097711520 + +.. >>>>> [ RES MEM : 5.992996 GB ] [ VIRT MEM : 11.154575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.455979 s ] [ CPU TIME: 29542.272952 s ] <<<<< .. + +* Number of generators 266734 + +.. >>>>> [ RES MEM : 5.992996 GB ] [ VIRT MEM : 11.154575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.456882 s ] [ CPU TIME: 29542.337526 s ] <<<<< .. + +* Number of selectors 266734 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 305014 +* Number of fragmented tasks 7282 +* Number of threads for PT2 72 +* Memory (Gb) 3.918064423575997 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2392725728 0.541E-03 0.4418221014 0.0208142773 45.7685 + 4 -154.2401927395 0.108E-02 0.4478285983 0.0209451598 47.7186 + 5 -154.2403421975 0.858E-03 0.4479379314 0.0210115044 59.3355 + 9 -154.2405993798 0.574E-03 0.4498444023 0.0210295891 62.6985 + 10 -154.2407618053 0.526E-03 0.4503961163 0.0210715717 71.1718 + 14 -154.2408146609 0.355E-03 0.4505068807 0.0210942904 72.3720 + 15 -154.2407696538 0.334E-03 0.4500953515 0.0210900930 76.2205 + 17 -154.2409153591 0.322E-03 0.4506492411 0.0211291359 88.1805 + 19 -154.2410767391 0.337E-03 0.4512402160 0.0211704354 92.1540 + 22 -154.2411419449 0.308E-03 0.4515603261 0.0211796170 94.2198 + 26 -154.2409673482 0.330E-03 0.4506224749 0.0211469771 103.9131 + 27 -154.2409821527 0.318E-03 0.4506767218 0.0211527743 109.5805 + 29 -154.2409563901 0.298E-03 0.4505090290 0.0211477901 112.0275 + 30 -154.2409304889 0.280E-03 0.4503359490 0.0211439226 118.6226 + 32 -154.2408094039 0.281E-03 0.4498660713 0.0211144578 121.9955 + 35 -154.2408966052 0.244E-03 0.4503269240 0.0211312450 126.9375 + 36 -154.2408699139 0.241E-03 0.4501884401 0.0211262655 131.5280 + 43 -154.2407722569 0.216E-03 0.4496742086 0.0211062243 133.1385 + 44 -154.2408184771 0.216E-03 0.4498832653 0.0211170354 145.3745 + 49 -154.2406636964 0.189E-03 0.4491559246 0.0210843614 153.4365 + 58 -154.2406237220 0.176E-03 0.4490631198 0.0210722223 158.7686 + 63 -154.2406283393 0.165E-03 0.4492569541 0.0210670928 167.8206 + 71 -154.2405230458 0.150E-03 0.4485531718 0.0210515706 168.8254 + 74 -154.2404864409 0.144E-03 0.4483375035 0.0210452453 173.3755 + 77 -154.2404789034 0.139E-03 0.4483239854 0.0210437562 180.9682 + 84 -154.2404979956 0.143E-03 0.4483224527 0.0210516943 182.3137 + 85 -154.2404963984 0.141E-03 0.4483231666 0.0210509887 186.2174 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.694187 GB ] [ VIRT MEM : 12.258804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 622.011680 s ] [ CPU TIME: 42918.633233 s ] <<<<< .. + +* Number of generators 83203 + +.. >>>>> [ RES MEM : 7.694187 GB ] [ VIRT MEM : 12.258804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 622.012174 s ] [ CPU TIME: 42918.669615 s ] <<<<< .. + +* Number of selectors 83203 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 93527 +* Number of fragmented tasks 4205 +* Number of threads for PT2 72 +* Memory (Gb) 3.908300302214920 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1769878298 0.370E-03 0.4283787398 0.0199368473 20.7920 + 4 -154.1778537763 0.863E-03 0.4331714748 0.0201108744 24.0046 + 5 -154.1780692899 0.747E-03 0.4346189433 0.0201358090 25.2881 + 6 -154.1780358672 0.595E-03 0.4344437674 0.0201120780 27.9290 + 7 -154.1779280436 0.537E-03 0.4341020313 0.0200809346 30.6681 + 8 -154.1780838263 0.489E-03 0.4349245133 0.0201114212 32.8169 + 9 -154.1784032553 0.517E-03 0.4358248875 0.0202029420 35.5661 + 11 -154.1786672398 0.508E-03 0.4365517002 0.0202841708 36.9985 + 12 -154.1786675806 0.460E-03 0.4363451036 0.0202876211 38.1230 + 13 -154.1788032325 0.433E-03 0.4367207690 0.0203314394 39.7451 + 14 -154.1788933029 0.417E-03 0.4367568619 0.0203718670 43.6595 + 18 -154.1788295473 0.350E-03 0.4360988593 0.0203687746 46.2496 + 19 -154.1787870099 0.334E-03 0.4358151122 0.0203617518 48.2420 + 22 -154.1788461508 0.295E-03 0.4361551146 0.0203715745 49.8986 + 23 -154.1787600300 0.295E-03 0.4357816159 0.0203525815 51.6347 + 24 -154.1788314364 0.291E-03 0.4360288411 0.0203713542 53.9400 + 27 -154.1789458560 0.271E-03 0.4369268282 0.0203837600 55.2416 + 28 -154.1789464812 0.261E-03 0.4369456573 0.0203835250 57.2901 + 30 -154.1789407331 0.246E-03 0.4371036440 0.0203738527 61.5648 + 32 -154.1789424152 0.234E-03 0.4373375656 0.0203652199 64.0846 + 34 -154.1790743908 0.229E-03 0.4380509576 0.0203906906 66.4480 + 37 -154.1790165566 0.205E-03 0.4375500057 0.0203854049 68.0933 + 39 -154.1790056024 0.209E-03 0.4375560675 0.0203810880 69.9033 + 42 -154.1790573332 0.220E-03 0.4376410826 0.0203986099 73.9282 + 43 -154.1790434130 0.215E-03 0.4376242205 0.0203942252 75.4120 + 47 -154.1790190274 0.194E-03 0.4375102564 0.0203878556 77.3980 + 50 -154.1790481221 0.186E-03 0.4378813518 0.0203852801 79.9890 + 54 -154.1791075412 0.175E-03 0.4382359079 0.0203954406 81.7365 + 55 -154.1791183677 0.170E-03 0.4383261164 0.0203966860 83.3786 + 61 -154.1791304910 0.165E-03 0.4383297411 0.0204015263 86.2548 + 63 -154.1791011210 0.161E-03 0.4382304277 0.0203936823 87.6634 + 69 -154.1790052213 0.165E-03 0.4377208852 0.0203745523 90.6668 +========== ================= =========== =============== =============== ================= + n_d = 502396 + Using pt2-matching weight in selection + # PT2 weight 1.208131 0.8277245 + # Total weight 2.443364 0.8277245 + +.. >>>>> [ RES MEM : 8.079960 GB ] [ VIRT MEM : 12.460751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 713.584488 s ] [ CPU TIME: 49454.027468 s ] <<<<< .. + +* Number of generators 349339 + +.. >>>>> [ RES MEM : 8.079960 GB ] [ VIRT MEM : 12.460751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 713.585587 s ] [ CPU TIME: 49454.107124 s ] <<<<< .. + +* Number of selectors 349339 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 + Using pt2-matching weight in selection + # PT2 weight 1.224963 0.8163514 + # Total weight 2.477404 0.8163514 +* Correlation ratio 0.8542012397694287 + +Summary at N_det = 355248 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14607586 -154.08720977 +# Excit. (au) 0.00000000 0.05886609 +# Excit. (eV) 0.00000000 1.60182849 +# PT2 -0.09442054 0.00014096 -0.09179170 0.00016255 +# rPT2 -0.09247387 0.00013806 -0.08995902 0.00015931 +# +# E+PT2 -154.24049640 0.00014096 -154.17900147 0.00016255 +# E+rPT2 -154.23854973 0.00013806 -154.17716879 0.00015931 +# Excit. (au) 0.00000000 0.00019935 0.06149493 0.00021516 +# Excit. (eV) 0.00000000 0.00542469 1.67336294 0.00585480 +# ============ ============================= ============================= + + N_det = 355248 + N_states = 2 + N_sop = 34393 + + * State 1 + < S^2 > = 2.417418255935488E-010 + E = -154.146075860007 + Variance = 0.448323166616103 + PT norm = 0.145089588550909 + PT2 = -9.442053838332709E-002 + rPT2 = -9.247387194933340E-002 + E+PT2 = -154.240496398390 +/- 1.409643447199093E-004 + E+rPT2 = -154.238549731956 +/- 1.380580855208554E-004 + + * State 2 + < S^2 > = 1.418802657609380E-011 + E = -154.087209771152 + Variance = 0.437745842583829 + PT norm = 0.142731616504123 + PT2 = -9.179169693826074E-002 + rPT2 = -8.995902343424998E-002 + E+PT2 = -154.179001468090 +/- 1.625507528130558E-004 + E+rPT2 = -154.177168794586 +/- 1.593053344617876E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.886608885478495E-002 1.60182849255003 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.149493029985130E-002 1.67336293981884 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.138093736984729E-002 1.67026103298620 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.835045074008 + Vee = 149.217464111942 + Vecp = 0.000000000000000E+000 + T = 154.021685495014 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.491371782282 + Vee = 149.034811395469 + Vecp = 0.000000000000000E+000 + T = 153.919531008617 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1097 -154.25095292 + -0.1313 -154.24947609 + -0.1809 -154.24860045 + -0.2459 -154.24961128 + -0.3336 -154.24915642 + -0.5253 -154.25552000 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1050 -154.19058428 0.06036864 1.64271502 + -0.1275 -154.18968813 0.05978796 1.62691391 + -0.1772 -154.18758072 0.06101973 1.66043199 + -0.2447 -154.18802317 0.06158811 1.67589847 + -0.3368 -154.18691779 0.06223863 1.69359999 + -0.5151 -154.18916647 0.06635354 1.80557241 + =========== =================== =================== =================== + +* Number of unique beta determinants 93586 +* Number of unique alpha determinants 93586 + +.. >>>>> [ RES MEM : 8.032417 GB ] [ VIRT MEM : 12.460274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.594282 s ] [ CPU TIME: 50096.488601 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 767622 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.294615011662245 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0771299436 0.000545 0.141E-01 -153.9154884774 0.108129 0.201E+00 + 2 -154.1265728370 0.015904 0.172E-01 -154.0932840548 0.000081 0.161E-02 + 3 -154.1534089483 0.003433 0.167E-02 -154.0962614601 0.000003 0.268E-03 + 4 -154.1568667307 0.001226 0.292E-03 -154.0968643970 0.000002 0.117E-03 + 5 -154.1573913428 0.000395 0.469E-04 -154.0970023239 0.000001 0.139E-04 + 6 -154.1574859234 0.000103 0.931E-05 -154.0970278607 0.000000 0.149E-05 + 7 -154.1575047490 0.000021 0.226E-05 -154.0970309657 0.000000 0.316E-06 + 8 -154.1575091268 0.000003 0.494E-06 -154.0970315418 0.000000 0.513E-07 + 9 -154.1575101319 0.000000 0.850E-07 -154.0970316510 0.000000 0.785E-08 + 10 -154.1575103259 0.000000 0.133E-07 -154.0970316666 0.000000 0.875E-09 + 11 -154.1575103566 0.000000 0.236E-08 -154.0970316684 0.000000 0.100E-09 + 12 -154.1575103611 0.000000 0.514E-09 -154.0970316686 0.000000 0.129E-10 + 13 -154.1575103620 0.000000 0.886E-10 -154.0970316686 0.000000 0.176E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.959087 GB ] [ VIRT MEM : 13.410175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 830.643050 s ] [ CPU TIME: 57514.528538 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.086906 GB ] [ VIRT MEM : 12.502995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 830.746639 s ] [ CPU TIME: 57520.314585 s ] <<<<< .. + +* Energy of state 1 -154.1575103619702 +* S^2 of state 1 0.2531790923115949E-09 +* Energy of state 2 -154.0970316686293 +* S^2 of state 2 0.1333038690433475E-11 +* Saved determinants 767622 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.224963 0.8163514 + # Total weight 2.478714 0.8163514 + +.. >>>>> [ RES MEM : 8.006390 GB ] [ VIRT MEM : 12.422642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 842.780193 s ] [ CPU TIME: 57702.663166 s ] <<<<< .. + +* Number of generators 753792 + +.. >>>>> [ RES MEM : 8.006390 GB ] [ VIRT MEM : 12.422642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 842.782249 s ] [ CPU TIME: 57702.811283 s ] <<<<< .. + +* Number of selectors 753792 +* Number of comb teeth 100 +* pt2_n_tasks_max 76 +* PT2 Energy denominator -154.1575103619702 +* PT2 Energy denominator -154.0970316686293 + +.. >>>>> [ RES MEM : 7.628693 GB ] [ VIRT MEM : 12.048058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 843.483662 s ] [ CPU TIME: 57749.624484 s ] <<<<< .. + +* Number of generators 577449 + +.. >>>>> [ RES MEM : 7.628693 GB ] [ VIRT MEM : 12.048058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 843.485272 s ] [ CPU TIME: 57749.740668 s ] <<<<< .. + +* Number of selectors 577449 +* Number of comb teeth 100 +* pt2_n_tasks_max 58 +* Number of tasks 646332 +* Number of fragmented tasks 7902 +* Number of threads for PT2 72 +* Memory (Gb) 8.445809514187276 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2410243054 0.138E-02 0.4081798640 0.0180361109 75.8683 + 4 -154.2402629449 0.115E-02 0.4053175326 0.0178241438 79.3436 + 5 -154.2406115574 0.959E-03 0.4089648720 0.0178207438 93.1835 + 7 -154.2411063817 0.741E-03 0.4103513264 0.0179695437 98.5793 + 8 -154.2410730894 0.634E-03 0.4101563851 0.0179599918 103.6645 + 9 -154.2412346765 0.594E-03 0.4108007560 0.0180017027 118.2959 + 11 -154.2413691372 0.523E-03 0.4116822074 0.0180231235 121.7734 + 12 -154.2409547455 0.578E-03 0.4091918788 0.0179540047 139.0856 + 14 -154.2407733047 0.493E-03 0.4085963811 0.0179036620 142.1285 + 18 -154.2408210063 0.462E-03 0.4091474914 0.0179007453 144.3398 + 19 -154.2409124779 0.418E-03 0.4097224649 0.0179182212 145.4818 + 20 -154.2410814748 0.431E-03 0.4105609773 0.0179506141 156.2407 + 22 -154.2412983460 0.445E-03 0.4117010438 0.0179933552 159.8206 + 26 -154.2414165624 0.400E-03 0.4121847438 0.0180260968 173.0185 + 28 -154.2413217183 0.376E-03 0.4116720467 0.0180079166 177.4225 + 29 -154.2413037776 0.363E-03 0.4116615757 0.0180003787 189.6666 + 30 -154.2411206804 0.336E-03 0.4106370978 0.0179659875 191.8456 + 32 -154.2410551077 0.326E-03 0.4101169164 0.0179615739 202.7645 + 34 -154.2410301536 0.292E-03 0.4099218585 0.0179588714 210.4615 + 40 -154.2410892028 0.274E-03 0.4102027286 0.0179712289 213.0586 + 41 -154.2411977963 0.268E-03 0.4107130044 0.0179947753 220.8787 + 42 -154.2412043074 0.262E-03 0.4107443639 0.0179960561 225.4546 + 47 -154.2411958109 0.246E-03 0.4106873565 0.0179937707 234.9905 + 52 -154.2412479987 0.225E-03 0.4110433174 0.0180004294 240.0606 + 54 -154.2412737417 0.218E-03 0.4111140888 0.0180073789 242.3046 + 55 -154.2413029141 0.216E-03 0.4112938220 0.0180116138 245.0495 + 56 -154.2413021022 0.204E-03 0.4112547514 0.0180138782 247.1626 + 58 -154.2413113629 0.200E-03 0.4114027795 0.0180121600 258.1515 + 60 -154.2413660563 0.191E-03 0.4117841635 0.0180193635 264.0696 + 62 -154.2413961752 0.189E-03 0.4119994731 0.0180229430 284.2047 + 75 -154.2413565734 0.163E-03 0.4115648925 0.0180233715 293.1416 + 76 -154.2413424840 0.161E-03 0.4114646181 0.0180213462 295.3257 + 85 -154.2413255335 0.157E-03 0.4114759566 0.0180131836 308.3267 + 96 -154.2413912067 0.138E-03 0.4119476360 0.0180208357 310.1626 + 98 -154.2413852517 0.135E-03 0.4119157060 0.0180198656 325.6956 + 109 -154.2414545904 0.122E-03 0.4122439915 0.0180353567 330.7803 + 111 -154.2414505006 0.120E-03 0.4122449780 0.0180339227 339.0614 + 116 -154.2414882804 0.117E-03 0.4124408887 0.0180411882 345.8846 + 118 -154.2414706411 0.116E-03 0.4123514432 0.0180377016 349.1715 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.140503 GB ] [ VIRT MEM : 12.415157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1195.411035 s ] [ CPU TIME: 82847.396625 s ] <<<<< .. + +* Number of generators 177894 + +.. >>>>> [ RES MEM : 8.140503 GB ] [ VIRT MEM : 12.415157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1195.411777 s ] [ CPU TIME: 82847.450015 s ] <<<<< .. + +* Number of selectors 177894 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 196072 +* Number of fragmented tasks 4552 +* Number of threads for PT2 72 +* Memory (Gb) 8.424521361961961 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1783908684 0.142E-02 0.3993274377 0.0175285717 34.6098 + 4 -154.1796539286 0.166E-02 0.4050801715 0.0177960980 38.2168 + 5 -154.1789914340 0.144E-02 0.4014733564 0.0176647592 41.1989 + 7 -154.1796996748 0.115E-02 0.4056205137 0.0177879870 49.5134 + 8 -154.1797590090 0.968E-03 0.4063912168 0.0177794541 51.2898 + 10 -154.1796315134 0.756E-03 0.4061616554 0.0177355133 54.5428 + 12 -154.1796733217 0.605E-03 0.4065146414 0.0177361838 61.1559 + 15 -154.1796730026 0.492E-03 0.4062532743 0.0177472276 64.8768 + 18 -154.1797407450 0.414E-03 0.4063325484 0.0177691321 71.2501 + 22 -154.1797044982 0.337E-03 0.4059436120 0.0177682546 75.3578 + 25 -154.1796110944 0.314E-03 0.4056264849 0.0177430905 78.2538 + 28 -154.1797977741 0.287E-03 0.4065525157 0.0177824408 84.1940 + 30 -154.1798913367 0.283E-03 0.4071217157 0.0177954510 85.8619 + 31 -154.1799514004 0.280E-03 0.4074008418 0.0178095442 90.3259 + 33 -154.1799947953 0.257E-03 0.4075883661 0.0178186309 93.2948 + 35 -154.1799085772 0.253E-03 0.4069957940 0.0178077700 98.5318 + 40 -154.1800120743 0.225E-03 0.4076137244 0.0178248155 103.7228 + 43 -154.1798575750 0.226E-03 0.4066850687 0.0177978978 105.8278 + 45 -154.1798141679 0.225E-03 0.4064375519 0.0177901337 107.2759 + 47 -154.1798288769 0.215E-03 0.4065018945 0.0177938357 109.9418 + 48 -154.1798759463 0.216E-03 0.4066488312 0.0178062481 111.7438 + 52 -154.1799156454 0.201E-03 0.4067040245 0.0178199568 115.2258 + 56 -154.1798546430 0.197E-03 0.4064429185 0.0178060362 116.7989 + 58 -154.1798897565 0.193E-03 0.4067947915 0.0178066179 118.1307 + 60 -154.1798489722 0.189E-03 0.4065095007 0.0178007374 120.9378 + 62 -154.1798084816 0.187E-03 0.4063047543 0.0177925192 126.3560 + 75 -154.1798712030 0.178E-03 0.4065772527 0.0178077497 129.6058 + 77 -154.1798577158 0.174E-03 0.4065607536 0.0178031258 133.9050 + 80 -154.1798367869 0.167E-03 0.4064846874 0.0177977892 134.9659 + 82 -154.1798162723 0.164E-03 0.4063829982 0.0177933986 137.1259 + 86 -154.1798222440 0.156E-03 0.4063913478 0.0177959173 140.8897 + 93 -154.1798314431 0.147E-03 0.4064939626 0.0177966653 143.4463 + 98 -154.1797804573 0.143E-03 0.4063232252 0.0177828013 145.6041 + 100 -154.1797617509 0.141E-03 0.4062055107 0.0177797718 149.1841 + 106 -154.1797352200 0.138E-03 0.4059548309 0.0177782667 156.1761 +========== ================= =========== =============== =============== ================= + n_d = 1085581 + Using pt2-matching weight in selection + # PT2 weight 1.224963 0.8163514 + # Total weight 2.478714 0.8163514 + +.. >>>>> [ RES MEM : 8.220772 GB ] [ VIRT MEM : 11.947010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1353.652540 s ] [ CPU TIME: 94146.950014 s ] <<<<< .. + +* Number of generators 753792 + +.. >>>>> [ RES MEM : 8.220772 GB ] [ VIRT MEM : 11.947010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1353.656383 s ] [ CPU TIME: 94147.222705 s ] <<<<< .. + +* Number of selectors 753792 +* Number of comb teeth 100 +* pt2_n_tasks_max 76 + Using pt2-matching weight in selection + # PT2 weight 1.190949 0.8396665 + # Total weight 2.409887 0.8396665 +* Correlation ratio 0.8702225987137453 + +Summary at N_det = 767622 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15751036 -154.09703167 +# Excit. (au) 0.00000000 0.06047869 +# Excit. (eV) 0.00000000 1.64570971 +# PT2 -0.08399076 0.00011486 -0.08266034 0.00013010 +# rPT2 -0.08250204 0.00011283 -0.08121736 0.00012783 +# +# E+PT2 -154.24150112 0.00011486 -154.17969201 0.00013010 +# E+rPT2 -154.24001240 0.00011283 -154.17824903 0.00012783 +# Excit. (au) 0.00000000 0.00016244 0.06180910 0.00017355 +# Excit. (eV) 0.00000000 0.00442030 1.68191204 0.00472258 +# ============ ============================= ============================= + + N_det = 767622 + N_states = 2 + N_sop = 58447 + + * State 1 + < S^2 > = 2.531790923115949E-010 + E = -154.157510361970 + Variance = 0.412478419944335 + PT norm = 0.134330369895926 + PT2 = -8.399075532939458E-002 + rPT2 = -8.250203512350568E-002 + E+PT2 = -154.241501117300 +/- 1.148646096810933E-004 + E+rPT2 = -154.240012397094 +/- 1.128286562633254E-004 + + * State 2 + < S^2 > = 1.333038690433475E-012 + E = -154.097031668629 + Variance = 0.405809531112884 + PT norm = 0.133292626460088 + PT2 = -8.266034469056187E-002 + rPT2 = -8.121736197112313E-002 + E+PT2 = -154.179692013320 +/- 1.301009196160714E-004 + E+rPT2 = -154.178249030600 +/- 1.278297776375102E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.047869334088318E-002 1.64570971284681 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.180910397971591E-002 1.68191204443590 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.176336649326686E-002 1.68066746355076 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.849977265445 + Vee = 149.201189247924 + Vecp = 0.000000000000000E+000 + T = 154.041458048506 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.480673034672 + Vee = 149.003770037717 + Vecp = 0.000000000000000E+000 + T = 153.930051721281 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0925 -154.25211376 + -0.1097 -154.25138302 + -0.1313 -154.25016466 + -0.1809 -154.24912608 + -0.2459 -154.24976316 + -0.3336 -154.24934085 + -0.5253 -154.25473102 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0900 -154.18828533 0.06382843 1.73686086 + -0.1050 -154.18973867 0.06164434 1.67742872 + -0.1275 -154.18952270 0.06064197 1.65015263 + -0.1772 -154.18791340 0.06121269 1.66568267 + -0.2447 -154.18815893 0.06160424 1.67633732 + -0.3368 -154.18718818 0.06215267 1.69126091 + -0.5151 -154.18904247 0.06568854 1.78747700 + =========== =================== =================== =================== + +* Number of unique beta determinants 195801 +* Number of unique alpha determinants 195801 + +.. >>>>> [ RES MEM : 8.318634 GB ] [ VIRT MEM : 12.388504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1382.955685 s ] [ CPU TIME: 96191.195401 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1853273 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.036367975175381 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1575103624 0.000000 0.261E-02 -154.0970316847 0.000000 0.214E-02 + 2 -154.1666833970 0.000001 0.337E-03 -154.1048396079 0.000000 0.223E-03 + 3 -154.1670158651 0.000001 0.487E-04 -154.1050499011 0.000000 0.370E-04 + 4 -154.1670951725 0.000001 0.595E-05 -154.1051039287 0.000000 0.443E-05 + 5 -154.1671092358 0.000001 0.890E-06 -154.1051163115 0.000000 0.822E-06 + 6 -154.1671112680 0.000000 0.155E-06 -154.1051184328 0.000000 0.158E-06 + 7 -154.1671116323 0.000000 0.285E-07 -154.1051187826 0.000000 0.266E-07 + 8 -154.1671117032 0.000000 0.552E-08 -154.1051188409 0.000000 0.444E-08 + 9 -154.1671117176 0.000000 0.119E-08 -154.1051188503 0.000000 0.706E-09 + 10 -154.1671117207 0.000000 0.235E-09 -154.1051188520 0.000000 0.151E-09 + 11 -154.1671117213 0.000000 0.378E-10 -154.1051188523 0.000000 0.235E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.607471 GB ] [ VIRT MEM : 14.929569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1685.071814 s ] [ CPU TIME: 116902.882869 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.784935 GB ] [ VIRT MEM : 12.857780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1685.275444 s ] [ CPU TIME: 116910.142837 s ] <<<<< .. + +* Energy of state 1 -154.1671117213206 +* S^2 of state 1 0.1184537617996294E-09 +* Energy of state 2 -154.1051188523164 +* S^2 of state 2 0.6839269103345297E-12 +* Saved determinants 1853273 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.190949 0.8396665 + # Total weight 2.413596 0.8396665 + +.. >>>>> [ RES MEM : 8.345757 GB ] [ VIRT MEM : 12.417023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1713.491535 s ] [ CPU TIME: 117271.710728 s ] <<<<< .. + +* Number of generators 1814005 + +.. >>>>> [ RES MEM : 8.345757 GB ] [ VIRT MEM : 12.417023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1713.495805 s ] [ CPU TIME: 117272.017962 s ] <<<<< .. + +* Number of selectors 1814005 +* Number of comb teeth 100 +* pt2_n_tasks_max 182 +* PT2 Energy denominator -154.1671117213206 +* PT2 Energy denominator -154.1051188523164 + +.. >>>>> [ RES MEM : 8.967926 GB ] [ VIRT MEM : 13.028496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1714.983278 s ] [ CPU TIME: 117349.190007 s ] <<<<< .. + +* Number of generators 1377514 + +.. >>>>> [ RES MEM : 8.967926 GB ] [ VIRT MEM : 13.028496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1714.986574 s ] [ CPU TIME: 117349.427331 s ] <<<<< .. + +* Number of selectors 1377514 +* Number of comb teeth 100 +* pt2_n_tasks_max 138 +* Number of tasks 1517031 +* Number of fragmented tasks 8478 +* Number of threads for PT2 72 +* Memory (Gb) 20.36498841188848 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2427076719 0.879E-03 0.3844567316 0.0155970521 194.1917 + 5 -154.2431576905 0.105E-02 0.3851300110 0.0157513248 252.9456 + 9 -154.2425332973 0.774E-03 0.3821831168 0.0156138193 270.0968 + 12 -154.2421095001 0.631E-03 0.3802353521 0.0155174202 279.3003 + 14 -154.2426102315 0.679E-03 0.3822808363 0.0156372244 313.5485 + 15 -154.2426715528 0.634E-03 0.3825130307 0.0156546991 323.1427 + 18 -154.2426863000 0.616E-03 0.3826934671 0.0156475091 325.4731 + 19 -154.2425954478 0.590E-03 0.3824468387 0.0156203750 362.9138 + 24 -154.2424512120 0.482E-03 0.3824141627 0.0155685390 366.1419 + 27 -154.2423043758 0.447E-03 0.3814941910 0.0155496497 384.2209 + 28 -154.2423306583 0.440E-03 0.3815049271 0.0155595639 397.2158 + 30 -154.2424147923 0.414E-03 0.3819108565 0.0155774949 418.2557 + 33 -154.2427396876 0.414E-03 0.3833735081 0.0156490641 420.7807 + 34 -154.2427044665 0.393E-03 0.3832031675 0.0156411902 452.1847 + 40 -154.2426018592 0.324E-03 0.3826253400 0.0156182856 477.2682 + 41 -154.2425785154 0.317E-03 0.3824840546 0.0156150965 498.1627 + 43 -154.2425356611 0.320E-03 0.3823832875 0.0156001956 506.9987 + 47 -154.2425600773 0.277E-03 0.3823000529 0.0156144148 525.9697 + 52 -154.2427835478 0.285E-03 0.3833975336 0.0156622022 531.9047 + 60 -154.2426762137 0.243E-03 0.3828841784 0.0156415705 546.0847 + 62 -154.2426569037 0.235E-03 0.3828295299 0.0156359492 548.9515 + 71 -154.2426524112 0.223E-03 0.3827642372 0.0156369503 577.9738 + 81 -154.2425071049 0.201E-03 0.3820647643 0.0156086950 592.5569 + 85 -154.2424713957 0.195E-03 0.3819572976 0.0155981379 595.9857 + 86 -154.2424731169 0.193E-03 0.3819712215 0.0155981800 609.1168 + 93 -154.2425511528 0.182E-03 0.3824224234 0.0156125790 625.5876 + 95 -154.2425520725 0.180E-03 0.3824231052 0.0156130774 628.6766 + 96 -154.2425595215 0.179E-03 0.3824557639 0.0156145705 632.9019 + 104 -154.2425466555 0.169E-03 0.3824703305 0.0156102154 635.4737 + 109 -154.2425113856 0.161E-03 0.3822915320 0.0156031455 656.6508 + 113 -154.2424771263 0.158E-03 0.3820918752 0.0155969880 681.1548 + 120 -154.2425584584 0.162E-03 0.3825584352 0.0156106219 687.7777 + 127 -154.2425722226 0.153E-03 0.3826637843 0.0156119979 692.2577 + 128 -154.2425592523 0.152E-03 0.3825822525 0.0156099503 693.6573 + 129 -154.2425469073 0.151E-03 0.3825184824 0.0156073930 716.5207 + 131 -154.2425830268 0.151E-03 0.3827010889 0.0156145023 724.1593 + 134 -154.2425830038 0.151E-03 0.3827397176 0.0156125281 725.2060 + 135 -154.2425880517 0.150E-03 0.3827512219 0.0156140669 730.1027 + 137 -154.2425832924 0.149E-03 0.3827225502 0.0156132342 741.3487 + 145 -154.2425570485 0.138E-03 0.3825965708 0.0156075484 748.0407 + 148 -154.2425491095 0.135E-03 0.3825657488 0.0156056808 763.6720 + 154 -154.2424973250 0.136E-03 0.3823101096 0.0155949122 774.0541 + 161 -154.2424807130 0.131E-03 0.3821605670 0.0155939117 781.6978 + 163 -154.2424648976 0.128E-03 0.3820701785 0.0155913163 820.9926 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.496376 GB ] [ VIRT MEM : 12.213783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2543.037892 s ] [ CPU TIME: 176206.077603 s ] <<<<< .. + +* Number of generators 440167 + +.. >>>>> [ RES MEM : 8.496376 GB ] [ VIRT MEM : 12.213783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2543.039180 s ] [ CPU TIME: 176206.169434 s ] <<<<< .. + +* Number of selectors 440167 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* Number of tasks 477075 +* Number of fragmented tasks 4831 +* Number of threads for PT2 72 +* Memory (Gb) 20.31507911566645 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1811021671 0.964E-03 0.3830688841 0.0158683902 77.6661 + 4 -154.1808020145 0.716E-03 0.3807109387 0.0158315688 80.6381 + 5 -154.1806246350 0.587E-03 0.3796571432 0.0157973557 90.3231 + 7 -154.1808101022 0.542E-03 0.3803325088 0.0158492303 93.5901 + 8 -154.1806948971 0.501E-03 0.3795124754 0.0158347808 103.5231 + 9 -154.1802794229 0.598E-03 0.3780949716 0.0157243469 110.3505 + 13 -154.1804538581 0.462E-03 0.3793481627 0.0157399067 112.3066 + 14 -154.1802945200 0.469E-03 0.3784774572 0.0157120186 113.6943 + 15 -154.1802440642 0.439E-03 0.3783894904 0.0156950018 118.5093 + 17 -154.1802554589 0.524E-03 0.3784273262 0.0157010177 130.6630 + 20 -154.1804725960 0.476E-03 0.3794887823 0.0157455005 140.0604 + 24 -154.1806296460 0.425E-03 0.3805848966 0.0157661023 145.5343 + 26 -154.1806054149 0.412E-03 0.3804306811 0.0157622238 146.6071 + 27 -154.1805151717 0.407E-03 0.3796926767 0.0157556121 151.6932 + 28 -154.1805731451 0.406E-03 0.3799410785 0.0157692327 153.8211 + 29 -154.1806414589 0.391E-03 0.3803443384 0.0157809494 159.3010 + 30 -154.1806447423 0.378E-03 0.3802206478 0.0157873538 160.9841 + 32 -154.1808996460 0.417E-03 0.3816471529 0.0158349661 167.3132 + 33 -154.1808716927 0.395E-03 0.3815258455 0.0158291997 170.8311 + 35 -154.1808588369 0.374E-03 0.3814033203 0.0158291305 173.0790 + 36 -154.1808090403 0.367E-03 0.3811632944 0.0158186662 178.6880 + 39 -154.1806782484 0.353E-03 0.3805246904 0.0157901115 183.0960 + 40 -154.1806293181 0.346E-03 0.3802664043 0.0157804536 188.6938 + 43 -154.1805831321 0.321E-03 0.3800931320 0.0157677786 190.2771 + 47 -154.1806312554 0.310E-03 0.3803271286 0.0157776022 192.2081 + 48 -154.1806885171 0.309E-03 0.3806527581 0.0157882867 200.0221 + 49 -154.1806393676 0.296E-03 0.3803878782 0.0157782687 201.6421 + 50 -154.1806261233 0.291E-03 0.3803599900 0.0157742739 205.4201 + 53 -154.1806334713 0.277E-03 0.3802809102 0.0157795777 212.1940 + 58 -154.1806755058 0.256E-03 0.3805218000 0.0157883866 216.3735 + 60 -154.1807213899 0.259E-03 0.3807212187 0.0157987638 223.3714 + 64 -154.1806285363 0.242E-03 0.3803414471 0.0157771286 227.0028 + 69 -154.1806054448 0.222E-03 0.3802660659 0.0157711068 241.3966 + 82 -154.1806004201 0.215E-03 0.3802803728 0.0157683198 252.5981 + 91 -154.1805771309 0.193E-03 0.3801560739 0.0157636894 254.9347 + 97 -154.1805227829 0.190E-03 0.3799279061 0.0157508362 255.9944 + 98 -154.1805403799 0.189E-03 0.3800005897 0.0157547926 257.9381 + 103 -154.1805360793 0.186E-03 0.3799556955 0.0157544740 261.8735 + 105 -154.1805209389 0.183E-03 0.3798679826 0.0157516784 264.9641 + 110 -154.1805160696 0.173E-03 0.3798421617 0.0157508108 267.5261 + 111 -154.1805283407 0.172E-03 0.3799076625 0.0157535683 269.7942 + 114 -154.1805357563 0.169E-03 0.3799258134 0.0157557898 279.6070 + 120 -154.1806302139 0.176E-03 0.3803740750 0.0157761905 281.3672 + 124 -154.1805933010 0.170E-03 0.3801727132 0.0157692450 291.3468 + 126 -154.1806067238 0.168E-03 0.3802173115 0.0157728257 301.8326 + 138 -154.1806019465 0.159E-03 0.3801385782 0.0157730309 304.5114 + 144 -154.1806175993 0.153E-03 0.3802857713 0.0157741390 308.3711 + 148 -154.1806106065 0.152E-03 0.3802207143 0.0157737653 312.3682 + 157 -154.1805845973 0.146E-03 0.3800757272 0.0157689101 314.5260 + 158 -154.1805840983 0.145E-03 0.3800859809 0.0157683605 315.9710 + 160 -154.1805654838 0.144E-03 0.3799962325 0.0157644750 318.0613 + 165 -154.1805783407 0.133E-03 0.3800529603 0.0157672051 319.2656 + 168 -154.1805596498 0.132E-03 0.3799408960 0.0157636675 322.7021 + 170 -154.1805846300 0.132E-03 0.3800400095 0.0157698143 329.3512 + 177 -154.1805482692 0.130E-03 0.3798190888 0.0157636841 337.9134 + 193 -154.1805647299 0.125E-03 0.3798363513 0.0157699299 347.5112 + 194 -154.1805708273 0.125E-03 0.3798534753 0.0157715910 355.0040 + 207 -154.1805401163 0.118E-03 0.3796820870 0.0157663789 356.3323 + 208 -154.1805403429 0.117E-03 0.3796753465 0.0157668235 358.2504 +========== ================= =========== =============== =============== ================= + n_d = 2620923 + Using pt2-matching weight in selection + # PT2 weight 1.190949 0.8396665 + # Total weight 2.413596 0.8396665 + +.. >>>>> [ RES MEM : 9.974617 GB ] [ VIRT MEM : 13.433456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2906.204752 s ] [ CPU TIME: 202085.238990 s ] <<<<< .. + +* Number of generators 1814005 + +.. >>>>> [ RES MEM : 9.974617 GB ] [ VIRT MEM : 13.433456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2906.209106 s ] [ CPU TIME: 202085.549295 s ] <<<<< .. + +* Number of selectors 1814005 +* Number of comb teeth 100 +* pt2_n_tasks_max 182 + Using pt2-matching weight in selection + # PT2 weight 1.089542 0.9178169 + # Total weight 2.208083 0.9178169 +* Correlation ratio 0.8835111449356473 + +Summary at N_det = 1853273 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16711172 -154.10511885 +# Excit. (au) 0.00000000 0.06199287 +# Excit. (eV) 0.00000000 1.68691255 +# PT2 -0.07536348 0.00012477 -0.07540519 0.00011291 +# rPT2 -0.07420634 0.00012285 -0.07423492 0.00011116 +# +# E+PT2 -154.24247520 0.00012477 -154.18052404 0.00011291 +# E+rPT2 -154.24131806 0.00012285 -154.17935377 0.00011116 +# Excit. (au) 0.00000000 0.00017645 0.06195116 0.00016828 +# Excit. (eV) 0.00000000 0.00480140 1.68577769 0.00457902 +# ============ ============================= ============================= + + N_det = 1853273 + N_states = 2 + N_sop = 104714 + + * State 1 + < S^2 > = 1.184537617996294E-010 + E = -154.167111721321 + Variance = 0.382123429270555 + PT norm = 0.124874068558998 + PT2 = -7.536348064694470E-002 + rPT2 = -7.420634161034748E-002 + E+PT2 = -154.242475201968 +/- 1.247677310113221E-004 + E+rPT2 = -154.241318062931 +/- 1.228520337688180E-004 + + * State 2 + < S^2 > = 6.839269103345297E-013 + E = -154.105118852316 + Variance = 0.379579337607197 + PT norm = 0.125556306469327 + PT2 = -7.540518601219748E-002 + rPT2 = -7.423491810157153E-002 + E+PT2 = -154.180524038329 +/- 1.129148879489659E-004 + E+rPT2 = -154.179353770418 +/- 1.111624796997876E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.199286900417178E-002 1.68691254740517 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.195116363891900E-002 1.68577768616920 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.196429251292557E-002 1.68613494116725 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.858603846770 + Vee = 149.182013630771 + Vecp = 0.000000000000000E+000 + T = 154.059658887634 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.478548704839 + Vee = 148.981118201676 + Vecp = 0.000000000000000E+000 + T = 153.942492043802 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0825 -154.25299746 + -0.0925 -154.25253395 + -0.1097 -154.25181227 + -0.1313 -154.25072128 + -0.1809 -154.24961012 + -0.2459 -154.24998534 + -0.3336 -154.24956268 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0812 -154.19109898 0.06189848 1.68434403 + -0.0900 -154.18957245 0.06296151 1.71327053 + -0.1050 -154.18989629 0.06191598 1.68482036 + -0.1275 -154.18965646 0.06106482 1.66165901 + -0.1772 -154.18823998 0.06137014 1.66996729 + -0.2447 -154.18833752 0.06164782 1.67752321 + -0.3368 -154.18744340 0.06211928 1.69035229 + =========== =================== =================== =================== + +* Number of unique beta determinants 414561 +* Number of unique alpha determinants 414561 + +.. >>>>> [ RES MEM : 10.038181 GB ] [ VIRT MEM : 14.171078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3015.910138 s ] [ CPU TIME: 209698.471440 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4474210 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.158514387905598 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1671117241 0.000000 0.184E-02 -154.1051188529 0.000000 0.195E-02 + 2 -154.1741689134 0.000001 0.216E-03 -154.1124286860 0.000001 0.261E-03 + 3 -154.1743809269 0.000001 0.329E-04 -154.1126535673 0.000000 0.372E-04 + 4 -154.1744335512 0.000001 0.366E-05 -154.1127095957 0.000000 0.537E-05 + 5 -154.1744437215 0.000001 0.502E-06 -154.1127232940 0.000000 0.136E-05 + 6 -154.1744449639 0.000000 0.830E-07 -154.1127261093 0.000000 0.364E-06 + 7 -154.1744451700 0.000000 0.167E-07 -154.1127268310 0.000000 0.741E-07 + 8 -154.1744452092 0.000000 0.368E-08 -154.1127270128 0.000000 0.122E-07 + 9 -154.1744452180 0.000000 0.103E-08 -154.1127270434 0.000000 0.185E-08 + 10 -154.1744452206 0.000000 0.247E-09 -154.1127270478 0.000000 0.296E-09 + 11 -154.1744452212 0.000000 0.674E-10 -154.1127270485 0.000000 0.562E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.691509 GB ] [ VIRT MEM : 18.421181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4204.423659 s ] [ CPU TIME: 290576.335574 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.157848 GB ] [ VIRT MEM : 13.285912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4204.949736 s ] [ CPU TIME: 290582.795696 s ] <<<<< .. + +* Energy of state 1 -154.1744452211818 +* S^2 of state 1 0.4199510154428874E-09 +* Energy of state 2 -154.1127270485025 +* S^2 of state 2 0.1961968723689477E-11 +* Saved determinants 4474210 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.089542 0.9178169 + # Total weight 2.206571 0.9178169 + +.. >>>>> [ RES MEM : 8.799057 GB ] [ VIRT MEM : 12.560711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4273.581403 s ] [ CPU TIME: 291384.922230 s ] <<<<< .. + +* Number of generators 4364026 + +.. >>>>> [ RES MEM : 8.799057 GB ] [ VIRT MEM : 12.560711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4273.591201 s ] [ CPU TIME: 291385.626548 s ] <<<<< .. + +* Number of selectors 4364026 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1744452211818 +* PT2 Energy denominator -154.1127270485025 + +.. >>>>> [ RES MEM : 10.296181 GB ] [ VIRT MEM : 14.063805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4277.473957 s ] [ CPU TIME: 291556.140010 s ] <<<<< .. + +* Number of generators 3233583 + +.. >>>>> [ RES MEM : 10.296181 GB ] [ VIRT MEM : 14.063805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4277.480931 s ] [ CPU TIME: 291556.146911 s ] <<<<< .. + +* Number of selectors 3233583 +* Number of comb teeth 100 +* pt2_n_tasks_max 324 +* Number of tasks 3519846 +* Number of fragmented tasks 8955 +* Number of threads for PT2 72 +* Memory (Gb) 28.46140819195658 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2415917668 0.252E-02 0.3482495931 0.0135609297 399.3726 + 5 -154.2436198184 0.182E-02 0.3586395724 0.0139583003 463.3558 + 6 -154.2438587253 0.150E-02 0.3605143256 0.0139833053 541.6062 + 7 -154.2433541000 0.130E-02 0.3582755112 0.0138686007 551.4197 + 8 -154.2432060389 0.112E-02 0.3568515913 0.0138670988 592.7994 + 9 -154.2431919719 0.975E-03 0.3570410433 0.0138557977 602.1102 + 11 -154.2430796465 0.799E-03 0.3568814837 0.0138168356 671.6408 + 14 -154.2430439613 0.730E-03 0.3563039087 0.0138285786 691.7059 + 15 -154.2433871407 0.764E-03 0.3581581482 0.0138924729 725.2377 + 17 -154.2431067376 0.732E-03 0.3564993441 0.0138467032 747.7715 + 18 -154.2431325751 0.694E-03 0.3566361340 0.0138483318 761.4534 + 19 -154.2432207629 0.662E-03 0.3570846652 0.0138659407 848.1910 + 22 -154.2434476358 0.621E-03 0.3581760811 0.0139133708 862.1397 + 24 -154.2434658118 0.569E-03 0.3584973383 0.0139093693 872.6157 + 27 -154.2434504957 0.498E-03 0.3585599375 0.0139016580 925.8278 + 29 -154.2433287066 0.458E-03 0.3577711421 0.0138839317 980.7858 + 30 -154.2434257330 0.453E-03 0.3583387432 0.0139009233 1033.8238 + 34 -154.2433721597 0.411E-03 0.3577457347 0.0139031381 1067.3319 + 36 -154.2433600151 0.410E-03 0.3576801369 0.0139001453 1104.2364 + 41 -154.2432718931 0.385E-03 0.3571221280 0.0138863978 1151.9878 + 43 -154.2432830834 0.364E-03 0.3573426393 0.0138830868 1154.7802 + 44 -154.2431544663 0.375E-03 0.3565105202 0.0138639518 1162.7542 + 45 -154.2431328831 0.367E-03 0.3563497057 0.0138608984 1167.7776 + 47 -154.2432675037 0.351E-03 0.3569939715 0.0138893832 1179.0398 + 48 -154.2432336057 0.345E-03 0.3568390503 0.0138825832 1196.5708 + 49 -154.2432354389 0.338E-03 0.3568157944 0.0138840047 1207.0793 + 51 -154.2432092981 0.319E-03 0.3567053563 0.0138785699 1220.4993 + 52 -154.2431925902 0.313E-03 0.3565939883 0.0138759415 1248.6004 + 56 -154.2432567714 0.295E-03 0.3569742879 0.0138852074 1308.9734 + 58 -154.2432940802 0.289E-03 0.3572845914 0.0138882146 1351.4149 + 62 -154.2433682346 0.272E-03 0.3576099024 0.0139068003 1366.0873 + 81 -154.2432700967 0.238E-03 0.3570742309 0.0138868636 1385.3421 + 82 -154.2432814314 0.233E-03 0.3571328653 0.0138887617 1395.6970 + 84 -154.2433046355 0.230E-03 0.3572820081 0.0138922704 1407.1158 + 88 -154.2432222184 0.226E-03 0.3568243531 0.0138771252 1426.3188 + 92 -154.2432162986 0.223E-03 0.3568223952 0.0138746736 1446.2569 + 94 -154.2431921907 0.219E-03 0.3566928519 0.0138702592 1455.5855 + 95 -154.2431695751 0.218E-03 0.3565314034 0.0138672089 1459.3228 + 96 -154.2431839232 0.217E-03 0.3566551840 0.0138685013 1463.3878 + 98 -154.2432220871 0.213E-03 0.3568855870 0.0138746236 1474.8678 + 101 -154.2432075528 0.208E-03 0.3568080310 0.0138721352 1495.3360 + 104 -154.2431746833 0.204E-03 0.3565988603 0.0138669764 1497.6438 + 105 -154.2431554246 0.203E-03 0.3564575517 0.0138644905 1510.1902 + 107 -154.2431585873 0.198E-03 0.3565161597 0.0138637673 1521.0926 + 110 -154.2431469127 0.197E-03 0.3564133819 0.0138629558 1546.4973 + 111 -154.2431864430 0.199E-03 0.3565863246 0.0138718185 1553.5497 + 113 -154.2431579189 0.197E-03 0.3564309719 0.0138662100 1562.4806 + 115 -154.2431260528 0.194E-03 0.3562847533 0.0138593046 1565.9198 + 118 -154.2431173178 0.190E-03 0.3562646510 0.0138567221 1576.1158 + 120 -154.2431333499 0.187E-03 0.3563346328 0.0138602878 1592.3039 + 123 -154.2431484125 0.185E-03 0.3564915521 0.0138603288 1602.7447 + 125 -154.2431536272 0.183E-03 0.3565407326 0.0138605098 1616.6667 + 127 -154.2431583483 0.182E-03 0.3565996288 0.0138604090 1639.5148 + 129 -154.2431518971 0.179E-03 0.3565633443 0.0138591364 1646.0641 + 134 -154.2431270177 0.174E-03 0.3565172555 0.0138514518 1665.5117 + 142 -154.2431389142 0.164E-03 0.3565702071 0.0138534967 1670.7391 + 143 -154.2431330155 0.163E-03 0.3565294620 0.0138527055 1697.2712 + 144 -154.2431423654 0.162E-03 0.3565933447 0.0138539975 1707.0336 + 146 -154.2431258753 0.160E-03 0.3565210662 0.0138502043 1715.5569 + 147 -154.2430995872 0.161E-03 0.3563897185 0.0138448107 1730.9348 + 152 -154.2430762413 0.154E-03 0.3561452642 0.0138445839 1733.5267 + 156 -154.2430661139 0.151E-03 0.3561031752 0.0138422624 1756.0590 + 157 -154.2430118169 0.147E-03 0.3558269504 0.0138313143 1772.3390 + 160 -154.2430117818 0.145E-03 0.3558613649 0.0138302269 1778.7449 + 163 -154.2429859250 0.145E-03 0.3557274949 0.0138252025 1780.9744 + 165 -154.2430339728 0.142E-03 0.3560018814 0.0138338575 1807.8687 + 169 -154.2430003400 0.140E-03 0.3558024257 0.0138283524 1827.0387 + 172 -154.2430051566 0.138E-03 0.3558492544 0.0138285299 1850.7425 + 174 -154.2430103276 0.137E-03 0.3558755401 0.0138294791 1874.8058 + 175 -154.2429998610 0.136E-03 0.3558091722 0.0138278840 1886.2406 + 186 -154.2429817711 0.132E-03 0.3557205311 0.0138239552 1903.2322 + 191 -154.2430206117 0.131E-03 0.3558845881 0.0138327120 1907.0814 + 195 -154.2430201226 0.130E-03 0.3558789949 0.0138328363 1936.1773 + 197 -154.2430333998 0.130E-03 0.3559436737 0.0138355441 1945.8098 + 205 -154.2430088201 0.127E-03 0.3557845367 0.0138315849 1954.1998 + 207 -154.2430056897 0.125E-03 0.3557838778 0.0138304341 1955.6066 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 12.263893 GB ] [ VIRT MEM : 15.918545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6246.960101 s ] [ CPU TIME: 431584.553513 s ] <<<<< .. + +* Number of generators 1140060 + +.. >>>>> [ RES MEM : 12.263893 GB ] [ VIRT MEM : 15.918545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6246.962730 s ] [ CPU TIME: 431584.556080 s ] <<<<< .. + +* Number of selectors 1140060 +* Number of comb teeth 100 +* pt2_n_tasks_max 115 +* Number of tasks 1221201 +* Number of fragmented tasks 5119 +* Number of threads for PT2 72 +* Memory (Gb) 28.34988849684596 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1806627044 0.616E-03 0.3496023646 0.0138455757 193.7895 + 4 -154.1810754539 0.616E-03 0.3517888609 0.0139350327 205.4774 + 5 -154.1809084270 0.489E-03 0.3507253852 0.0139171206 236.5839 + 6 -154.1809631399 0.373E-03 0.3501590919 0.0139607112 255.0425 + 8 -154.1812902618 0.433E-03 0.3522032785 0.0140055280 262.1455 + 9 -154.1811191678 0.433E-03 0.3512411130 0.0139773789 298.5495 + 12 -154.1813781048 0.397E-03 0.3529846500 0.0140153178 304.0210 + 15 -154.1813766039 0.331E-03 0.3533614439 0.0140040029 334.6575 + 19 -154.1814640762 0.356E-03 0.3538540251 0.0140184819 341.4575 + 20 -154.1813384472 0.360E-03 0.3532574263 0.0139918483 361.5114 + 27 -154.1817206506 0.375E-03 0.3553776812 0.0140595405 386.8855 + 29 -154.1817700529 0.374E-03 0.3557314878 0.0140652869 392.5234 + 30 -154.1817684187 0.365E-03 0.3557425947 0.0140626960 423.7285 + 34 -154.1818062187 0.346E-03 0.3558891476 0.0140724056 440.5287 + 38 -154.1819667000 0.347E-03 0.3567476848 0.0141043130 447.1405 + 41 -154.1818683621 0.313E-03 0.3563393136 0.0140816778 476.8507 + 53 -154.1817715297 0.288E-03 0.3556888349 0.0140671143 486.9194 + 58 -154.1817462436 0.275E-03 0.3555133277 0.0140641646 490.8365 + 61 -154.1816824880 0.266E-03 0.3551542740 0.0140517862 492.2255 + 69 -154.1816535952 0.257E-03 0.3550949352 0.0140424671 502.7212 + 73 -154.1816282752 0.245E-03 0.3548977164 0.0140389571 504.3945 + 74 -154.1816365162 0.242E-03 0.3549621971 0.0140394768 523.2716 + 77 -154.1816414603 0.242E-03 0.3550031341 0.0140396624 550.5502 + 87 -154.1816908625 0.225E-03 0.3551285640 0.0140531438 554.8825 + 93 -154.1816618708 0.216E-03 0.3549587191 0.0140478333 559.1145 + 96 -154.1816733406 0.210E-03 0.3549797734 0.0140516151 574.7835 + 104 -154.1816422998 0.197E-03 0.3547691096 0.0140469804 591.6668 + 113 -154.1816635598 0.186E-03 0.3548979238 0.0140503760 608.8834 + 120 -154.1816557861 0.180E-03 0.3549731400 0.0140451512 618.2606 + 124 -154.1816171682 0.175E-03 0.3546764445 0.0140413032 635.3186 + 126 -154.1816101554 0.173E-03 0.3546342767 0.0140399681 636.9805 + 131 -154.1816071242 0.172E-03 0.3544824354 0.0140436265 643.8095 + 142 -154.1815960607 0.166E-03 0.3543938548 0.0140429558 655.4405 + 145 -154.1816335652 0.169E-03 0.3545928485 0.0140503040 665.0105 + 146 -154.1816235618 0.165E-03 0.3545740079 0.0140471573 669.9728 + 152 -154.1816545829 0.164E-03 0.3547496698 0.0140525565 675.2925 + 157 -154.1816488118 0.161E-03 0.3547239365 0.0140517768 695.5194 + 167 -154.1816571118 0.164E-03 0.3547735467 0.0140533558 700.4055 + 171 -154.1816143160 0.162E-03 0.3545521224 0.0140445630 707.7617 + 172 -154.1815955538 0.162E-03 0.3544475941 0.0140410478 715.7144 + 181 -154.1816073923 0.154E-03 0.3545140569 0.0140432958 724.2583 + 190 -154.1815356943 0.150E-03 0.3541273169 0.0140298682 725.2602 + 191 -154.1815526235 0.150E-03 0.3541979747 0.0140337478 736.5035 + 194 -154.1815514646 0.148E-03 0.3541734987 0.0140339397 750.7916 + 201 -154.1815369383 0.144E-03 0.3541339549 0.0140297615 761.5912 + 216 -154.1815687611 0.141E-03 0.3544065183 0.0140326241 768.0175 + 222 -154.1815635320 0.140E-03 0.3543778071 0.0140316547 783.0592 + 228 -154.1815901430 0.137E-03 0.3544775244 0.0140383687 788.9969 + 229 -154.1815964730 0.136E-03 0.3545093050 0.0140396377 793.1198 + 234 -154.1815826937 0.134E-03 0.3544327191 0.0140369858 799.4862 + 248 -154.1815418001 0.130E-03 0.3542386237 0.0140280314 803.3098 + 249 -154.1815515420 0.129E-03 0.3542894242 0.0140299277 807.2855 + 263 -154.1815749327 0.123E-03 0.3543815678 0.0140356120 816.7808 + 264 -154.1815716952 0.123E-03 0.3543714297 0.0140347532 819.2344 + 266 -154.1815775158 0.123E-03 0.3543955960 0.0140361120 823.5049 + 267 -154.1815829386 0.122E-03 0.3544107726 0.0140378295 825.9016 + 271 -154.1816059703 0.123E-03 0.3545137236 0.0140430249 844.7321 + 284 -154.1815743287 0.119E-03 0.3544425374 0.0140336538 853.3445 +========== ================= =========== =============== =============== ================= + n_d = 6327488 + Using pt2-matching weight in selection + # PT2 weight 1.089542 0.9178169 + # Total weight 2.206571 0.9178169 + +.. >>>>> [ RES MEM : 10.929188 GB ] [ VIRT MEM : 14.332802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7115.018424 s ] [ CPU TIME: 493165.510784 s ] <<<<< .. + +* Number of generators 4364026 + +.. >>>>> [ RES MEM : 10.929188 GB ] [ VIRT MEM : 14.332802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7115.027710 s ] [ CPU TIME: 493165.519988 s ] <<<<< .. + +* Number of selectors 4364026 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.023524 0.9770170 + # Total weight 2.072869 0.9770170 +* Correlation ratio 0.8940027307922833 + +Summary at N_det = 4474210 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.17444522 -154.11272705 +# Excit. (au) 0.00000000 0.06171817 +# Excit. (eV) 0.00000000 1.67943768 +# PT2 -0.06853466 0.00012540 -0.06880100 0.00011538 +# rPT2 -0.06760001 0.00012369 -0.06784944 0.00011378 +# +# E+PT2 -154.24297988 0.00012540 -154.18152805 0.00011538 +# E+rPT2 -154.24204524 0.00012369 -154.18057649 0.00011378 +# Excit. (au) 0.00000000 0.00017734 0.06145182 0.00017040 +# Excit. (eV) 0.00000000 0.00482559 1.67218996 0.00463678 +# ============ ============================= ============================= + + N_det = 4474210 + N_states = 2 + N_sop = 187538 + + * State 1 + < S^2 > = 4.199510154428874E-010 + E = -154.174445221182 + Variance = 0.355624882714137 + PT norm = 0.117584197654271 + PT2 = -6.853465566303156E-002 + rPT2 = -6.760001491366585E-002 + E+PT2 = -154.242979876845 +/- 1.253961352561707E-004 + E+rPT2 = -154.242045236095 +/- 1.236860465909611E-004 + + * State 2 + < S^2 > = 1.961968723689477E-012 + E = -154.112727048502 + Variance = 0.354204932329482 + PT norm = 0.118425538845441 + PT2 = -6.880100437470865E-002 + rPT2 = -6.784944252328221E-002 + E+PT2 = -154.181528052877 +/- 1.153751141728599E-004 + E+rPT2 = -154.180576491026 +/- 1.137794026240439E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.171817267929214E-002 1.67943767675296 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.145182396761506E-002 1.67218995631461 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.146874506967492E-002 1.67265040313437 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.863945903039 + Vee = 149.166244330720 + Vecp = 0.000000000000000E+000 + T = 154.073436744093 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.480148591122 + Vee = 148.960754629059 + Vecp = 0.000000000000000E+000 + T = 153.956847306516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0742 -154.24948612 + -0.0825 -154.25139051 + -0.0925 -154.25179369 + -0.1097 -154.25159678 + -0.1313 -154.25081299 + -0.1809 -154.24983382 + -0.2459 -154.25008775 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0742 -154.19356862 0.05591750 1.52159335 + -0.0812 -154.19233425 0.05905627 1.60700350 + -0.0900 -154.19085011 0.06094358 1.65835996 + -0.1050 -154.19049955 0.06109724 1.66254112 + -0.1275 -154.19005399 0.06075900 1.65333734 + -0.1772 -154.18865770 0.06117611 1.66468751 + -0.2447 -154.18860232 0.06148543 1.67310444 + =========== =================== =================== =================== + +* Number of unique beta determinants 848827 +* Number of unique alpha determinants 848827 + +.. >>>>> [ RES MEM : 13.452480 GB ] [ VIRT MEM : 18.441044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7616.159414 s ] [ CPU TIME: 528043.763316 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 10801794 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.83306662738323 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1744452241 0.000000 0.155E-02 -154.1127270490 0.000000 0.129E-02 + 2 -154.1807892612 0.000001 0.159E-03 -154.1178161896 0.000000 0.131E-03 + 3 -154.1809514277 0.000000 0.209E-04 -154.1179442105 0.000000 0.203E-04 + 4 -154.1809824462 0.000000 0.156E-05 -154.1179736002 0.000000 0.260E-05 + 5 -154.1809865591 0.000000 0.327E-06 -154.1179811153 0.000000 0.956E-06 + 6 -154.1809872935 0.000000 0.500E-07 -154.1179830732 0.000000 0.225E-06 + 7 -154.1809874331 0.000000 0.105E-07 -154.1179835475 0.000000 0.445E-07 + 8 -154.1809874598 0.000000 0.215E-08 -154.1179836668 0.000000 0.105E-07 + 9 -154.1809874655 0.000000 0.509E-09 -154.1179836939 0.000000 0.188E-08 + 10 -154.1809874667 0.000000 0.126E-09 -154.1179836985 0.000000 0.285E-09 + 11 -154.1809874670 0.000000 0.349E-10 -154.1179836992 0.000000 0.508E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.660820 GB ] [ VIRT MEM : 29.847279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13056.364768 s ] [ CPU TIME: 905277.314960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.715660 GB ] [ VIRT MEM : 17.452244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13057.547267 s ] [ CPU TIME: 905283.898537 s ] <<<<< .. + +* Energy of state 1 -154.1809874670125 +* S^2 of state 1 0.3268915676711619E-09 +* Energy of state 2 -154.1179836991973 +* S^2 of state 2 0.1018737152541866E-11 +* Saved determinants 10801794 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.023524 0.9770170 + # Total weight 2.072876 0.9770170 + +.. >>>>> [ RES MEM : 11.923809 GB ] [ VIRT MEM : 15.917095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13220.084400 s ] [ CPU TIME: 907023.371467 s ] <<<<< .. + +* Number of generators 10501811 + +.. >>>>> [ RES MEM : 11.923809 GB ] [ VIRT MEM : 15.917095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13220.107432 s ] [ CPU TIME: 907025.026301 s ] <<<<< .. + +* Number of selectors 10501811 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1809874670125 +* PT2 Energy denominator -154.1179836991973 + +.. >>>>> [ RES MEM : 15.552776 GB ] [ VIRT MEM : 19.560493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13229.660499 s ] [ CPU TIME: 907392.983559 s ] <<<<< .. + +* Number of generators 8067792 + +.. >>>>> [ RES MEM : 15.552776 GB ] [ VIRT MEM : 19.560493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13229.677406 s ] [ CPU TIME: 907393.000371 s ] <<<<< .. + +* Number of selectors 8067792 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8396059 +* Number of fragmented tasks 9254 +* Number of threads for PT2 72 +* Memory (Gb) 30.03612846076489 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2438565120 0.155E-02 0.3317664946 0.0124416385 683.9462 + 4 -154.2435634009 0.105E-02 0.3304802994 0.0123748196 845.2592 + 6 -154.2429662953 0.774E-03 0.3270773202 0.0122716120 945.1103 + 7 -154.2429588203 0.694E-03 0.3271176517 0.0122680450 1033.1942 + 8 -154.2429368687 0.600E-03 0.3265599360 0.0122857128 1170.2938 + 9 -154.2427307933 0.579E-03 0.3258378314 0.0122344763 1222.9032 + 10 -154.2426519882 0.513E-03 0.3250760634 0.0122309951 1241.7092 + 12 -154.2428567872 0.454E-03 0.3264607481 0.0122628687 1309.0943 + 13 -154.2427151131 0.441E-03 0.3260307356 0.0122240748 1346.5771 + 14 -154.2426988821 0.408E-03 0.3257597211 0.0122264265 1374.1736 + 15 -154.2428638059 0.415E-03 0.3269682033 0.0122499122 1508.5133 + 18 -154.2426431360 0.359E-03 0.3259070183 0.0122055740 1542.2076 + 19 -154.2429043327 0.430E-03 0.3272255201 0.0122559473 1607.7972 + 20 -154.2430382856 0.430E-03 0.3280173158 0.0122801199 1650.1609 + 21 -154.2430343188 0.421E-03 0.3280130323 0.0122794945 1716.9287 + 24 -154.2431264730 0.378E-03 0.3282835765 0.0123043579 1727.0254 + 25 -154.2431141314 0.362E-03 0.3280882642 0.0123055314 1753.2752 + 26 -154.2431129027 0.348E-03 0.3281488137 0.0123034935 1778.3022 + 27 -154.2430987309 0.345E-03 0.3278737420 0.0123091496 1859.1953 + 28 -154.2431907100 0.345E-03 0.3284197137 0.0123241742 1970.9002 + 30 -154.2431853832 0.327E-03 0.3284574099 0.0123204206 1983.7233 + 32 -154.2432979358 0.329E-03 0.3289639634 0.0123456190 2068.4428 + 33 -154.2433141452 0.319E-03 0.3290862657 0.0123471714 2096.8609 + 34 -154.2435227965 0.336E-03 0.3303493361 0.0123817914 2128.7322 + 35 -154.2435522312 0.328E-03 0.3305555472 0.0123862113 2138.5176 + 36 -154.2435666964 0.326E-03 0.3306411841 0.0123879987 2151.0162 + 39 -154.2435774811 0.311E-03 0.3306551439 0.0123898938 2204.1457 + 41 -154.2434674958 0.312E-03 0.3301950716 0.0123639898 2277.2083 + 42 -154.2434931873 0.306E-03 0.3304382938 0.0123656077 2296.1551 + 43 -154.2435194606 0.304E-03 0.3305556711 0.0123718397 2364.8454 + 45 -154.2435506476 0.304E-03 0.3307630331 0.0123762969 2444.9642 + 48 -154.2436220460 0.286E-03 0.3311398935 0.0123899963 2452.9684 + 50 -154.2436816559 0.286E-03 0.3313872432 0.0124053836 2457.0433 + 52 -154.2437299084 0.285E-03 0.3316185399 0.0124154561 2506.7262 + 53 -154.2437621465 0.280E-03 0.3317002222 0.0124244825 2530.9172 + 54 -154.2437743228 0.275E-03 0.3317188909 0.0124281744 2609.1012 + 59 -154.2437367768 0.277E-03 0.3314920945 0.0124225700 2617.9557 + 61 -154.2438026126 0.276E-03 0.3318552771 0.0124345568 2622.2237 + 62 -154.2438331825 0.273E-03 0.3320533168 0.0124394896 2631.6903 + 63 -154.2437801801 0.274E-03 0.3317854034 0.0124285457 2660.9452 + 67 -154.2437853749 0.259E-03 0.3317934130 0.0124302666 2687.6990 + 70 -154.2439183099 0.251E-03 0.3325052660 0.0124559723 2693.2438 + 73 -154.2439369983 0.247E-03 0.3325427428 0.0124623901 2721.6441 + 74 -154.2439511875 0.241E-03 0.3326530460 0.0124635675 2752.7816 + 77 -154.2439384721 0.243E-03 0.3325151012 0.0124636253 2781.7282 + 78 -154.2439745061 0.242E-03 0.3327204132 0.0124703929 2822.3268 + 83 -154.2439135223 0.230E-03 0.3324509192 0.0124573501 2848.1763 + 84 -154.2438917885 0.228E-03 0.3323352032 0.0124530964 2869.7526 + 87 -154.2439090989 0.225E-03 0.3324924763 0.0124537552 2897.1704 + 91 -154.2439056368 0.217E-03 0.3325633668 0.0124507031 2921.7307 + 92 -154.2439103304 0.214E-03 0.3325735291 0.0124518921 2952.4831 + 94 -154.2439187046 0.215E-03 0.3326430773 0.0124527484 2969.2884 + 96 -154.2439233367 0.211E-03 0.3326718522 0.0124532215 2976.9612 + 97 -154.2438923428 0.211E-03 0.3325044912 0.0124472656 2994.9125 + 98 -154.2438690298 0.210E-03 0.3323711783 0.0124429242 3023.6549 + 103 -154.2438719654 0.205E-03 0.3324089062 0.0124424140 3051.5215 + 104 -154.2438548917 0.204E-03 0.3323209801 0.0124388726 3114.1521 + 111 -154.2439148489 0.199E-03 0.3326434777 0.0124509763 3127.3928 + 115 -154.2439868426 0.200E-03 0.3330612685 0.0124641211 3140.7903 + 117 -154.2439776325 0.200E-03 0.3330094000 0.0124627128 3163.5533 + 120 -154.2439971156 0.198E-03 0.3330877761 0.0124673711 3202.3992 + 125 -154.2440200530 0.191E-03 0.3332503816 0.0124708186 3291.4936 + 126 -154.2440239811 0.186E-03 0.3332613129 0.0124717352 3307.7283 + 134 -154.2440556828 0.176E-03 0.3334366524 0.0124783722 3324.7749 + 136 -154.2440264060 0.177E-03 0.3332866912 0.0124724272 3353.8152 + 137 -154.2440125787 0.176E-03 0.3331997660 0.0124702101 3364.7029 + 139 -154.2439872699 0.174E-03 0.3330570403 0.0124656248 3387.9185 + 142 -154.2439515790 0.172E-03 0.3328717933 0.0124585356 3403.2363 + 145 -154.2439410239 0.171E-03 0.3328316033 0.0124561048 3420.9073 + 148 -154.2439129233 0.167E-03 0.3326969655 0.0124502782 3456.8194 + 149 -154.2439159856 0.165E-03 0.3327258817 0.0124503987 3459.2227 + 151 -154.2439302855 0.164E-03 0.3327808033 0.0124536591 3468.5728 + 152 -154.2439159116 0.164E-03 0.3327012578 0.0124509088 3473.5421 + 153 -154.2439049751 0.164E-03 0.3326374177 0.0124488661 3488.0392 + 154 -154.2439109847 0.163E-03 0.3326623121 0.0124504309 3518.8691 + 155 -154.2439046749 0.162E-03 0.3326300148 0.0124490718 3559.8694 + 157 -154.2439034292 0.160E-03 0.3326145792 0.0124489874 3562.3423 + 163 -154.2439352418 0.152E-03 0.3327897924 0.0124544533 3602.4446 + 167 -154.2438726694 0.151E-03 0.3323690061 0.0124453752 3631.6083 + 171 -154.2438646279 0.148E-03 0.3323365699 0.0124434779 3644.8802 + 172 -154.2438561491 0.147E-03 0.3323098140 0.0124413551 3651.3065 + 173 -154.2438441750 0.147E-03 0.3322290099 0.0124394876 3678.4615 + 174 -154.2438434982 0.146E-03 0.3322253434 0.0124393132 3686.3611 + 175 -154.2438435601 0.145E-03 0.3322112995 0.0124398454 3691.3736 + 176 -154.2438382755 0.145E-03 0.3321766713 0.0124390684 3723.3731 + 177 -154.2438347676 0.145E-03 0.3321509905 0.0124385456 3729.6187 + 182 -154.2437805716 0.143E-03 0.3318435428 0.0124286291 3737.4547 + 184 -154.2437958271 0.145E-03 0.3319546707 0.0124302859 3744.7996 + 186 -154.2437782351 0.145E-03 0.3318530030 0.0124270772 3757.0874 + 188 -154.2437623401 0.145E-03 0.3317654816 0.0124242228 3761.4903 + 190 -154.2437555822 0.143E-03 0.3317623678 0.0124219388 3791.1455 + 191 -154.2437474842 0.143E-03 0.3317218649 0.0124203099 3805.0942 + 192 -154.2437441069 0.142E-03 0.3317110145 0.0124193705 3833.7661 + 193 -154.2437424867 0.141E-03 0.3317123563 0.0124187382 3856.6372 + 197 -154.2436879059 0.140E-03 0.3313766212 0.0124096579 3861.2385 + 198 -154.2436863573 0.140E-03 0.3313825397 0.0124089167 3869.6053 + 202 -154.2436938063 0.137E-03 0.3314460679 0.0124095362 3885.3332 + 207 -154.2437523883 0.136E-03 0.3317670919 0.0124206184 3892.2566 + 208 -154.2437474581 0.136E-03 0.3317393252 0.0124197442 3896.1732 + 209 -154.2437515071 0.135E-03 0.3317555063 0.0124207292 3908.2736 + 213 -154.2437663977 0.134E-03 0.3318502927 0.0124230430 3926.9946 + 215 -154.2437644974 0.132E-03 0.3318593504 0.0124221773 3958.0632 + 220 -154.2437647333 0.129E-03 0.3318956718 0.0124210789 3981.7992 + 222 -154.2437613684 0.127E-03 0.3318771640 0.0124204629 4000.0846 + 226 -154.2437694007 0.124E-03 0.3318947032 0.0124229185 4015.4093 + 227 -154.2437672681 0.124E-03 0.3318762575 0.0124228065 4042.6349 + 231 -154.2437589257 0.122E-03 0.3318553943 0.0124205050 4057.9242 + 234 -154.2437784004 0.124E-03 0.3319487359 0.0124244360 4094.2779 + 239 -154.2437424960 0.121E-03 0.3317294352 0.0124185475 4096.2032 + 242 -154.2437507534 0.121E-03 0.3317746229 0.0124200755 4102.2362 + 245 -154.2437452053 0.120E-03 0.3317265862 0.0124195698 4121.0645 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 17.640690 GB ] [ VIRT MEM : 22.286716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17387.269404 s ] [ CPU TIME: 1201595.381495 s ] <<<<< .. + +* Number of generators 2461474 + +.. >>>>> [ RES MEM : 17.640690 GB ] [ VIRT MEM : 22.286716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17387.274876 s ] [ CPU TIME: 1201595.386900 s ] <<<<< .. + +* Number of selectors 2461474 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 +* Number of tasks 2615670 +* Number of fragmented tasks 5330 +* Number of threads for PT2 72 +* Memory (Gb) 29.75372049950063 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1810588027 0.244E-02 0.3309429259 0.0126261551 424.2129 + 4 -154.1813451191 0.166E-02 0.3327593388 0.0126588998 502.0569 + 5 -154.1817026925 0.133E-02 0.3338965769 0.0127556316 506.0669 + 6 -154.1815955065 0.110E-02 0.3326152259 0.0127608296 579.2917 + 7 -154.1814537938 0.880E-03 0.3318917629 0.0127289142 606.3974 + 8 -154.1811263450 0.897E-03 0.3301013020 0.0126746487 670.1053 + 9 -154.1813575261 0.836E-03 0.3316144646 0.0127059885 707.1127 + 12 -154.1816025192 0.600E-03 0.3337080991 0.0127233293 720.8995 + 14 -154.1813305288 0.564E-03 0.3319262137 0.0126815066 752.6638 + 15 -154.1813439903 0.525E-03 0.3318571405 0.0126881760 777.4467 + 17 -154.1814400352 0.497E-03 0.3324603149 0.0127024212 823.4417 + 19 -154.1814417255 0.485E-03 0.3322005662 0.0127147436 847.5287 + 20 -154.1813312073 0.473E-03 0.3316418106 0.0126927923 915.4928 + 27 -154.1808941350 0.393E-03 0.3290248354 0.0126170162 986.3385 + 29 -154.1811261852 0.407E-03 0.3303245629 0.0126580125 992.9477 + 30 -154.1810948888 0.393E-03 0.3301910893 0.0126506777 999.1707 + 31 -154.1810502590 0.378E-03 0.3299820427 0.0126404092 1030.9173 + 32 -154.1811403673 0.382E-03 0.3303586680 0.0126617216 1043.9986 + 36 -154.1810600782 0.348E-03 0.3299586040 0.0126441767 1095.6037 + 42 -154.1814714983 0.339E-03 0.3321091750 0.0127249969 1147.9601 + 50 -154.1817351582 0.320E-03 0.3336477589 0.0127736257 1153.0187 + 51 -154.1817956945 0.320E-03 0.3339246075 0.0127874699 1164.4948 + 53 -154.1817673810 0.311E-03 0.3338763429 0.0127783392 1183.0326 + 54 -154.1817248994 0.308E-03 0.3336215413 0.0127714001 1204.8407 + 63 -154.1818040654 0.286E-03 0.3338501053 0.0127935852 1223.2507 + 67 -154.1817638839 0.282E-03 0.3336940949 0.0127842018 1233.9288 + 68 -154.1818082661 0.281E-03 0.3338978372 0.0127946319 1237.4459 + 71 -154.1817542613 0.274E-03 0.3336073972 0.0127845090 1251.5712 + 74 -154.1817163013 0.265E-03 0.3334068914 0.0127768523 1270.2628 + 77 -154.1817317362 0.255E-03 0.3334516928 0.0127810623 1280.8540 + 78 -154.1817581200 0.253E-03 0.3335941336 0.0127860561 1286.4438 + 80 -154.1817405091 0.252E-03 0.3334617129 0.0127841183 1292.9664 + 84 -154.1818312720 0.250E-03 0.3338811343 0.0128043764 1336.7919 + 93 -154.1819756875 0.241E-03 0.3345082576 0.0128383177 1365.9947 + 97 -154.1819358305 0.237E-03 0.3341910956 0.0128340330 1373.1787 + 101 -154.1818653849 0.230E-03 0.3337741336 0.0128216785 1380.4697 + 105 -154.1818922609 0.223E-03 0.3339048204 0.0128271860 1392.9477 + 107 -154.1819065734 0.220E-03 0.3339955540 0.0128292350 1399.2205 + 110 -154.1818849584 0.214E-03 0.3338240474 0.0128264170 1412.9867 + 111 -154.1818705025 0.212E-03 0.3337417001 0.0128236926 1435.9257 + 115 -154.1819327370 0.203E-03 0.3341502016 0.0128331086 1460.8618 + 122 -154.1819314442 0.193E-03 0.3341239729 0.0128332248 1469.2797 + 123 -154.1819580674 0.194E-03 0.3342763059 0.0128379445 1477.0936 + 126 -154.1819660829 0.192E-03 0.3343374727 0.0128389576 1490.8769 + 128 -154.1820024372 0.190E-03 0.3345200654 0.0128466084 1501.8778 + 134 -154.1819656107 0.184E-03 0.3342750051 0.0128412989 1517.8668 + 136 -154.1819806522 0.181E-03 0.3343342619 0.0128449558 1532.1621 + 144 -154.1819817541 0.178E-03 0.3343176362 0.0128464358 1534.0131 + 146 -154.1819733375 0.176E-03 0.3342827343 0.0128442810 1536.0818 + 148 -154.1819728620 0.173E-03 0.3342750072 0.0128443776 1555.1331 + 152 -154.1819259024 0.162E-03 0.3341125377 0.0128317988 1557.7118 + 153 -154.1819273321 0.160E-03 0.3341186029 0.0128320653 1575.7711 + 154 -154.1819250728 0.159E-03 0.3341259493 0.0128309807 1601.2287 + 159 -154.1819983272 0.160E-03 0.3345193198 0.0128450287 1612.6117 + 162 -154.1819819737 0.158E-03 0.3344323816 0.0128416751 1614.7097 + 168 -154.1819999083 0.152E-03 0.3345628414 0.0128443101 1637.8709 + 169 -154.1819981573 0.151E-03 0.3345578087 0.0128437840 1641.3397 + 171 -154.1819977825 0.150E-03 0.3345566507 0.0128436687 1649.9428 + 175 -154.1820031292 0.146E-03 0.3345656435 0.0128449337 1659.8769 + 181 -154.1820348429 0.147E-03 0.3347419127 0.0128507481 1682.3992 + 186 -154.1820990531 0.147E-03 0.3351183357 0.0128620081 1689.2825 + 191 -154.1821297530 0.146E-03 0.3352419238 0.0128691431 1699.1467 + 193 -154.1821393330 0.145E-03 0.3352860358 0.0128713580 1733.3127 + 197 -154.1821551410 0.142E-03 0.3353634253 0.0128746356 1749.9898 + 216 -154.1821516525 0.138E-03 0.3353206430 0.0128745671 1752.3966 + 221 -154.1821897603 0.138E-03 0.3355032005 0.0128829643 1769.1691 + 226 -154.1821543488 0.136E-03 0.3353539660 0.0128747153 1773.2886 + 228 -154.1821649125 0.135E-03 0.3354094246 0.0128768208 1775.0187 + 231 -154.1821530596 0.133E-03 0.3353548586 0.0128744221 1810.7286 + 244 -154.1821053086 0.128E-03 0.3350725075 0.0128664086 1825.7668 + 245 -154.1821004777 0.127E-03 0.3350488374 0.0128654137 1834.4470 + 260 -154.1821536660 0.123E-03 0.3353396072 0.0128756148 1848.4048 + 263 -154.1821423494 0.122E-03 0.3352804250 0.0128734365 1859.1133 + 266 -154.1821296973 0.121E-03 0.3351948006 0.0128714256 1863.6771 + 272 -154.1821065283 0.120E-03 0.3350569702 0.0128673521 1888.1412 + 297 -154.1820584673 0.114E-03 0.3348576980 0.0128567639 1902.7946 +========== ================= =========== =============== =============== ================= + n_d = 15276043 + Using pt2-matching weight in selection + # PT2 weight 1.023524 0.9770170 + # Total weight 2.072876 0.9770170 + +.. >>>>> [ RES MEM : 15.596577 GB ] [ VIRT MEM : 19.057117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19315.831077 s ] [ CPU TIME: 1338439.246108 s ] <<<<< .. + +* Number of generators 10501811 + +.. >>>>> [ RES MEM : 15.596577 GB ] [ VIRT MEM : 19.057117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19315.853058 s ] [ CPU TIME: 1338439.267981 s ] <<<<< .. + +* Number of selectors 10501811 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9521176 1.050290 + # Total weight 1.928262 1.050290 +* Correlation ratio 0.9029554615786632 + +Summary at N_det = 10801794 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18098747 -154.11798370 +# Excit. (au) 0.00000000 0.06300377 +# Excit. (eV) 0.00000000 1.71442052 +# PT2 -0.06274950 0.00011997 -0.06407477 0.00011443 +# rPT2 -0.06197987 0.00011850 -0.06326143 0.00011297 +# +# E+PT2 -154.24373697 0.00011997 -154.18205847 0.00011443 +# E+rPT2 -154.24296734 0.00011850 -154.18124513 0.00011297 +# Excit. (au) 0.00000000 0.00016966 0.06167850 0.00016579 +# Excit. (eV) 0.00000000 0.00461671 1.67835819 0.00451135 +# ============ ============================= ============================= + + N_det = 10801794 + N_states = 2 + N_sop = 339211 + + * State 1 + < S^2 > = 3.268915676711619E-010 + E = -154.180987467013 + Variance = 0.331703173867236 + PT norm = 0.111433334349618 + PT2 = -6.274950263525708E-002 + rPT2 = -6.197987448531671E-002 + E+PT2 = -154.243736969648 +/- 1.199682560684299E-004 + E+rPT2 = -154.242967341498 +/- 1.184968348922939E-004 + + * State 2 + < S^2 > = 1.018737152541866E-012 + E = -154.117983699197 + Variance = 0.334857697957049 + PT norm = 0.113387670847135 + PT2 = -6.407476807893688E-002 + rPT2 = -6.326143079916706E-002 + E+PT2 = -154.182058467276 +/- 1.144271206748828E-004 + E+rPT2 = -154.181245129996 +/- 1.129746324981492E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.300376781524619E-002 1.71442051591754 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.167850237156640E-002 1.67835819227455 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.172221150137602E-002 1.67954757874265 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.867959695004 + Vee = 149.150932078307 + Vecp = 0.000000000000000E+000 + T = 154.086220542640 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.482906641343 + Vee = 148.947975073433 + Vecp = 0.000000000000000E+000 + T = 153.967128261668 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0676 -154.25313648 + -0.0742 -154.25122452 + -0.0825 -154.25166475 + -0.0925 -154.25184713 + -0.1097 -154.25167294 + -0.1313 -154.25100435 + -0.1809 -154.25008178 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0678 -154.19046460 0.06267187 1.70538921 + -0.0742 -154.19227186 0.05895265 1.60418406 + -0.0812 -154.19201506 0.05964968 1.62315121 + -0.0900 -154.19106867 0.06077846 1.65386677 + -0.1050 -154.19070611 0.06096683 1.65899249 + -0.1275 -154.19025585 0.06074849 1.65305132 + -0.1772 -154.18894457 0.06113720 1.66362870 + =========== =================== =================== =================== + +* Number of unique beta determinants 1602557 +* Number of unique alpha determinants 1602557 + +.. >>>>> [ RES MEM : 19.744564 GB ] [ VIRT MEM : 25.757866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22006.913823 s ] [ CPU TIME: 1525964.496422 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 26077894 +* Number of threads for diagonalization 72 +* Memory(Gb) 39.31891696900129 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1809874684 0.000000 0.174E-02 -154.1179837006 0.000000 0.134E-02 + 2 -154.1884573128 0.000001 0.226E-03 -154.1235417056 0.000000 0.151E-03 + 3 -154.1886591266 0.000000 0.230E-04 -154.1236777348 0.000000 0.164E-04 + 4 -154.1886943371 0.000000 0.192E-05 -154.1237022614 0.000000 0.150E-05 + 5 -154.1886986389 0.000000 0.559E-06 -154.1237060749 0.000000 0.510E-06 + 6 -154.1886997242 0.000000 0.873E-07 -154.1237072636 0.000000 0.883E-07 + 7 -154.1886999742 0.000000 0.191E-07 -154.1237074679 0.000000 0.108E-07 + 8 -154.1887000275 0.000000 0.444E-08 -154.1237074963 0.000000 0.195E-08 + 9 -154.1887000389 0.000000 0.902E-09 -154.1237075009 0.000000 0.383E-09 + 10 -154.1887000412 0.000000 0.201E-09 -154.1237075018 0.000000 0.726E-10 + 11 -154.1887000417 0.000000 0.386E-10 -154.1237075020 0.000000 0.148E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 46.202621 GB ] [ VIRT MEM : 55.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51732.909629 s ] [ CPU TIME: 3592031.692844 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.584255 GB ] [ VIRT MEM : 25.563526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51735.583949 s ] [ CPU TIME: 3592039.141328 s ] <<<<< .. + +* Energy of state 1 -154.1887000417289 +* S^2 of state 1 0.1999274530665453E-10 +* Energy of state 2 -154.1237075020105 +* S^2 of state 2 0.1948819308310019E-11 +* Saved determinants 26077894 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9521176 1.050290 + # Total weight 1.930496 1.050290 + +.. >>>>> [ RES MEM : 19.352089 GB ] [ VIRT MEM : 22.401402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52133.453501 s ] [ CPU TIME: 3596225.861554 s ] <<<<< .. + +* Number of generators 25373493 + +.. >>>>> [ RES MEM : 19.352089 GB ] [ VIRT MEM : 22.401402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52133.508582 s ] [ CPU TIME: 3596229.818267 s ] <<<<< .. + +* Number of selectors 25373493 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1887000417289 +* PT2 Energy denominator -154.1237075020105 + +.. >>>>> [ RES MEM : 27.943340 GB ] [ VIRT MEM : 31.015663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52158.068310 s ] [ CPU TIME: 3597158.011537 s ] <<<<< .. + +* Number of generators 19719724 + +.. >>>>> [ RES MEM : 27.943340 GB ] [ VIRT MEM : 31.015663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52158.109288 s ] [ CPU TIME: 3597158.052359 s ] <<<<< .. + +* Number of selectors 19719724 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 20054154 +* Number of fragmented tasks 9495 +* Number of threads for PT2 72 +* Memory (Gb) 33.83133447721600 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2450083269 0.967E-03 0.3043461271 0.0108846347 1189.0857 + 4 -154.2446419243 0.663E-03 0.3018035690 0.0108484848 1394.0119 + 5 -154.2450890408 0.703E-03 0.3058503163 0.0108770746 1534.1755 + 6 -154.2448931895 0.598E-03 0.3048796418 0.0108387863 1684.8550 + 7 -154.2449563043 0.534E-03 0.3047398641 0.0108681985 1875.1719 + 8 -154.2451264678 0.493E-03 0.3050755973 0.0109225629 2051.6660 + 9 -154.2449967325 0.449E-03 0.3043827742 0.0109013826 2313.2638 + 11 -154.2454406896 0.464E-03 0.3064862302 0.0109993920 2353.2088 + 12 -154.2454509463 0.421E-03 0.3069177520 0.0109879071 2536.3543 + 14 -154.2455572747 0.515E-03 0.3071937070 0.0110155480 2609.9389 + 15 -154.2455647137 0.479E-03 0.3072186567 0.0110189119 2766.9700 + 18 -154.2454343598 0.420E-03 0.3065475752 0.0109906453 2844.8610 + 19 -154.2454050083 0.388E-03 0.3062173260 0.0109924419 2939.3000 + 20 -154.2454673760 0.374E-03 0.3066840036 0.0109988715 3052.9966 + 21 -154.2453393807 0.368E-03 0.3058213392 0.0109798075 3107.0668 + 22 -154.2452898531 0.354E-03 0.3056591166 0.0109646119 3140.1509 + 23 -154.2451876719 0.353E-03 0.3050613897 0.0109480268 3256.8366 + 24 -154.2450420548 0.368E-03 0.3041001570 0.0109260575 3376.5745 + 27 -154.2450107500 0.330E-03 0.3039656764 0.0109197960 3490.8092 + 28 -154.2449696438 0.321E-03 0.3037013869 0.0109122846 3601.0172 + 29 -154.2448989890 0.318E-03 0.3032751595 0.0109001026 3734.3080 + 30 -154.2448317252 0.314E-03 0.3027840400 0.0108913916 3883.2987 + 32 -154.2447489737 0.301E-03 0.3024491709 0.0108712257 3972.0758 + 34 -154.2447454792 0.284E-03 0.3023942495 0.0108712240 4124.4693 + 35 -154.2447950714 0.280E-03 0.3026709054 0.0108796026 4137.6057 + 36 -154.2447320737 0.288E-03 0.3023001860 0.0108691514 4148.5411 + 37 -154.2447379952 0.280E-03 0.3023922357 0.0108680926 4233.6180 + 40 -154.2447081916 0.257E-03 0.3022414354 0.0108615672 4309.3242 + 41 -154.2448018485 0.251E-03 0.3026997035 0.0108819351 4405.4571 + 42 -154.2447784629 0.246E-03 0.3025630101 0.0108779900 4497.7688 + 43 -154.2447846279 0.241E-03 0.3025636281 0.0108806729 4644.3327 + 45 -154.2447083597 0.241E-03 0.3022087233 0.0108646479 4670.6759 + 48 -154.2445940503 0.246E-03 0.3015709295 0.0108441845 4681.9639 + 49 -154.2446238879 0.242E-03 0.3017961972 0.0108472920 4816.9471 + 50 -154.2445740090 0.243E-03 0.3014901363 0.0108391125 4844.8888 + 52 -154.2444826908 0.262E-03 0.3010652554 0.0108194819 4847.6859 + 53 -154.2443857451 0.275E-03 0.3005417826 0.0108009178 4953.8687 + 54 -154.2443414775 0.274E-03 0.3002289131 0.0107948915 5004.5139 + 56 -154.2443017827 0.267E-03 0.3001176694 0.0107846122 5020.9344 + 58 -154.2442482453 0.260E-03 0.2996866297 0.0107789760 5135.9658 + 62 -154.2442104801 0.251E-03 0.2995138738 0.0107706667 5163.6020 + 63 -154.2441855610 0.248E-03 0.2993565913 0.0107665440 5222.3948 + 67 -154.2441300164 0.240E-03 0.2990566514 0.0107563187 5322.8460 + 75 -154.2442174675 0.238E-03 0.2995170154 0.0107724248 5366.7855 + 76 -154.2442274684 0.235E-03 0.2996266163 0.0107724458 5382.8429 + 77 -154.2442284753 0.232E-03 0.2996422644 0.0107725402 5384.8929 + 78 -154.2442369386 0.229E-03 0.2996564275 0.0107750999 5417.2472 + 80 -154.2442732371 0.225E-03 0.2998339145 0.0107821241 5455.8006 + 81 -154.2442951231 0.223E-03 0.2999465864 0.0107862435 5514.3151 + 84 -154.2443549157 0.219E-03 0.3002759134 0.0107972899 5518.5435 + 85 -154.2443140202 0.220E-03 0.3000233517 0.0107906299 5585.5344 + 86 -154.2443038561 0.218E-03 0.2999819595 0.0107882164 5604.4802 + 88 -154.2443292358 0.215E-03 0.3001802997 0.0107904222 5616.7605 + 89 -154.2443323655 0.213E-03 0.3002057667 0.0107906796 5655.9657 + 91 -154.2443478830 0.211E-03 0.3003458698 0.0107917842 5684.3321 + 92 -154.2443632337 0.209E-03 0.3004432406 0.0107939605 5822.4422 + 101 -154.2444128974 0.189E-03 0.3008879373 0.0107970518 5872.7693 + 103 -154.2444074047 0.184E-03 0.3008486508 0.0107964060 5881.6367 + 104 -154.2444140595 0.183E-03 0.3009138015 0.0107968080 5888.0512 + 105 -154.2444185284 0.181E-03 0.3009063680 0.0107986832 5930.4344 + 108 -154.2444151549 0.184E-03 0.3008598095 0.0107994538 5936.3875 + 109 -154.2444346177 0.184E-03 0.3009685544 0.0108027772 6000.8976 + 111 -154.2444305673 0.184E-03 0.3009348370 0.0108023599 6026.1630 + 112 -154.2444176722 0.183E-03 0.3008765750 0.0107996811 6034.6581 + 113 -154.2444046902 0.182E-03 0.3007864564 0.0107976675 6080.8518 + 114 -154.2444226361 0.181E-03 0.3008551829 0.0108019185 6121.5296 + 115 -154.2444093807 0.181E-03 0.3007594642 0.0108002888 6130.6733 + 118 -154.2443888664 0.177E-03 0.3006670309 0.0107959667 6166.8226 + 120 -154.2444045926 0.177E-03 0.3007770859 0.0107980708 6173.9082 + 123 -154.2444268252 0.172E-03 0.3008854426 0.0108024065 6205.5034 + 124 -154.2444394537 0.171E-03 0.3009481396 0.0108048401 6231.6392 + 125 -154.2444423875 0.170E-03 0.3009821885 0.0108048514 6275.8526 + 126 -154.2444184189 0.170E-03 0.3008450656 0.0108006290 6318.1479 + 128 -154.2444062549 0.168E-03 0.3007979596 0.0107975046 6362.7006 + 131 -154.2443958052 0.165E-03 0.3007226151 0.0107961518 6376.0707 + 134 -154.2444342991 0.163E-03 0.3009450133 0.0108033270 6402.7415 + 135 -154.2444699414 0.166E-03 0.3011279751 0.0108101720 6422.4982 + 136 -154.2444633476 0.165E-03 0.3010678505 0.0108097813 6463.3618 + 137 -154.2444646983 0.164E-03 0.3010751354 0.0108099046 6498.1319 + 139 -154.2444872989 0.163E-03 0.3011863568 0.0108144047 6548.1239 + 143 -154.2444926324 0.161E-03 0.3011801826 0.0108165610 6620.2314 + 147 -154.2445249080 0.158E-03 0.3014027061 0.0108216046 6629.1283 + 148 -154.2445136576 0.158E-03 0.3013456578 0.0108193428 6644.6829 + 149 -154.2445177668 0.157E-03 0.3013782425 0.0108198662 6691.8003 + 151 -154.2445208328 0.157E-03 0.3013991404 0.0108204732 6729.3050 + 153 -154.2445190914 0.156E-03 0.3014005967 0.0108197710 6754.7764 + 154 -154.2445275338 0.156E-03 0.3014446956 0.0108214770 6812.1312 + 156 -154.2445366771 0.154E-03 0.3015029923 0.0108229337 6821.5537 + 157 -154.2445351918 0.154E-03 0.3014906931 0.0108226269 6903.0164 + 162 -154.2445167557 0.149E-03 0.3013941115 0.0108192813 6931.5381 + 163 -154.2445235286 0.149E-03 0.3014336229 0.0108204237 6939.5234 + 165 -154.2444986570 0.147E-03 0.3012595625 0.0108171446 7017.7408 + 167 -154.2444864391 0.146E-03 0.3011638928 0.0108158016 7046.1073 + 169 -154.2444712896 0.144E-03 0.3010809666 0.0108130366 7052.9908 + 171 -154.2444458986 0.144E-03 0.3009504092 0.0108080127 7076.3331 + 172 -154.2444414400 0.143E-03 0.3009061266 0.0108076448 7117.2738 + 174 -154.2444615724 0.140E-03 0.3010224875 0.0108110072 7159.0954 + 177 -154.2444828225 0.140E-03 0.3010907279 0.0108163672 7221.4300 + 181 -154.2444977489 0.139E-03 0.3011510010 0.0108195780 7273.5329 + 186 -154.2444981233 0.135E-03 0.3011578620 0.0108193889 7291.2907 + 188 -154.2444783978 0.134E-03 0.3010672649 0.0108151233 7308.1198 + 189 -154.2444661128 0.134E-03 0.3009945937 0.0108129890 7367.0051 + 190 -154.2444692795 0.134E-03 0.3010117097 0.0108135727 7402.3801 + 191 -154.2444649095 0.133E-03 0.3009695623 0.0108135186 7415.0502 + 194 -154.2444755521 0.132E-03 0.3010236421 0.0108156537 7453.1649 + 197 -154.2445061138 0.133E-03 0.3012131679 0.0108208441 7456.4768 + 198 -154.2444873050 0.133E-03 0.3011140425 0.0108172132 7459.8567 + 199 -154.2444910694 0.133E-03 0.3011194746 0.0108183858 7488.5437 + 201 -154.2445098510 0.130E-03 0.3012029066 0.0108227320 7494.8759 + 203 -154.2445250008 0.129E-03 0.3012985733 0.0108250747 7517.6136 + 205 -154.2445575871 0.130E-03 0.3014883257 0.0108306567 7524.0952 + 207 -154.2445693844 0.128E-03 0.3015643920 0.0108324410 7565.7800 + 210 -154.2445727335 0.127E-03 0.3015515134 0.0108340336 7601.4101 + 212 -154.2445587137 0.126E-03 0.3014728587 0.0108313923 7617.7953 + 214 -154.2445515151 0.125E-03 0.3014421793 0.0108296984 7632.6670 + 215 -154.2445355638 0.126E-03 0.3013592023 0.0108265795 7638.6828 + 217 -154.2445264777 0.125E-03 0.3013149243 0.0108245769 7687.1414 + 218 -154.2445237661 0.125E-03 0.3012978361 0.0108241359 7745.0425 + 222 -154.2445343802 0.123E-03 0.3013573240 0.0108261040 7751.0885 + 224 -154.2445233021 0.122E-03 0.3013117359 0.0108236325 7774.2699 + 226 -154.2445182271 0.122E-03 0.3012641459 0.0108233292 7817.7757 + 229 -154.2444963176 0.120E-03 0.3011311291 0.0108197214 7825.5358 + 231 -154.2444929885 0.120E-03 0.3011197490 0.0108189916 7831.6358 + 232 -154.2444901780 0.119E-03 0.3011045954 0.0108185104 7863.6759 + 235 -154.2445188869 0.118E-03 0.3012711331 0.0108234345 7900.3210 + 236 -154.2445172226 0.117E-03 0.3012652616 0.0108230477 7911.5360 + 240 -154.2445034036 0.116E-03 0.3011981855 0.0108201654 7916.3308 + 243 -154.2445163375 0.115E-03 0.3012590658 0.0108229260 7931.7798 + 245 -154.2445229226 0.116E-03 0.3013175263 0.0108235603 7972.8688 + 250 -154.2444997580 0.115E-03 0.3012250544 0.0108180896 8021.2148 + 251 -154.2445011430 0.115E-03 0.3012305344 0.0108184721 8030.8448 + 252 -154.2445016816 0.114E-03 0.3012400263 0.0108183813 8046.2388 + 253 -154.2444967633 0.114E-03 0.3011999087 0.0108178369 8080.6840 + 255 -154.2444939813 0.113E-03 0.3011689124 0.0108178029 8081.9892 + 258 -154.2444916234 0.112E-03 0.3011488652 0.0108175051 8155.6998 + 264 -154.2444798628 0.108E-03 0.3011307492 0.0108138607 8207.6098 + 265 -154.2444809669 0.108E-03 0.3011409579 0.0108138877 8262.5005 + 267 -154.2444884564 0.107E-03 0.3011839467 0.0108152460 8263.5675 + 270 -154.2444895133 0.106E-03 0.3011894501 0.0108154329 8266.2433 + 275 -154.2445161226 0.105E-03 0.3013389420 0.0108204054 8291.7801 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.494640 GB ] [ VIRT MEM : 34.843613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60537.423593 s ] [ CPU TIME: 4186973.553582 s ] <<<<< .. + +* Number of generators 5713587 + +.. >>>>> [ RES MEM : 29.494640 GB ] [ VIRT MEM : 34.843613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60537.435971 s ] [ CPU TIME: 4186973.565876 s ] <<<<< .. + +* Number of selectors 5713587 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5937959 +* Number of fragmented tasks 5449 +* Number of threads for PT2 72 +* Memory (Gb) 33.13894666541368 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1823116792 0.608E-03 0.3117953725 0.0115730383 914.3536 + 4 -154.1823879421 0.464E-03 0.3120172860 0.0115830217 1176.4454 + 5 -154.1817593149 0.728E-03 0.3096691384 0.0114307832 1214.3485 + 6 -154.1818869397 0.557E-03 0.3096674896 0.0114742567 1380.9154 + 7 -154.1824559920 0.782E-03 0.3131135571 0.0115666679 1441.0244 + 8 -154.1825805718 0.677E-03 0.3139201064 0.0115817851 1584.6515 + 9 -154.1828819107 0.657E-03 0.3156326240 0.0116342404 1708.4634 + 10 -154.1830739147 0.654E-03 0.3164718670 0.0116762941 1752.6595 + 11 -154.1833074233 0.625E-03 0.3173791938 0.0117294795 1784.0722 + 12 -154.1831784517 0.551E-03 0.3166847373 0.0117065293 1830.4385 + 13 -154.1830649347 0.500E-03 0.3161751692 0.0116808148 1861.3754 + 14 -154.1828338779 0.511E-03 0.3150290272 0.0116336922 1928.2274 + 17 -154.1829528385 0.479E-03 0.3155429299 0.0116610573 1992.0651 + 18 -154.1826113259 0.548E-03 0.3138109141 0.0115921939 2049.9354 + 19 -154.1825304968 0.524E-03 0.3133316920 0.0115775684 2093.7514 + 20 -154.1827704452 0.570E-03 0.3145296394 0.0116272434 2153.3161 + 22 -154.1826801602 0.515E-03 0.3141292645 0.0116063089 2164.8436 + 23 -154.1825901387 0.500E-03 0.3136308549 0.0115911015 2220.0010 + 24 -154.1825848641 0.479E-03 0.3134419308 0.0115954918 2271.1393 + 26 -154.1826470068 0.451E-03 0.3136381098 0.0116131094 2276.8584 + 27 -154.1825532659 0.444E-03 0.3132310677 0.0115930447 2326.7766 + 28 -154.1825148825 0.427E-03 0.3130246786 0.0115846896 2422.0469 + 29 -154.1826001733 0.408E-03 0.3133517826 0.0116061774 2452.9126 + 30 -154.1825432863 0.406E-03 0.3128895962 0.0116008227 2504.1873 + 32 -154.1823883378 0.404E-03 0.3121040261 0.0115706321 2547.7189 + 33 -154.1825214023 0.415E-03 0.3126358916 0.0116020312 2557.1105 + 34 -154.1824230998 0.412E-03 0.3121470816 0.0115813758 2602.6574 + 35 -154.1823373964 0.410E-03 0.3117222496 0.0115637554 2658.0154 + 37 -154.1823697317 0.398E-03 0.3117616339 0.0115736639 2704.1033 + 39 -154.1824368339 0.379E-03 0.3120498506 0.0115893199 2728.4367 + 41 -154.1823561755 0.373E-03 0.3116664466 0.0115711390 2751.2457 + 42 -154.1823863546 0.365E-03 0.3117397235 0.0115795966 2758.9944 + 43 -154.1823435730 0.359E-03 0.3115003519 0.0115721624 2789.2066 + 45 -154.1823642273 0.347E-03 0.3117033549 0.0115728208 2810.0905 + 47 -154.1822934346 0.336E-03 0.3112876193 0.0115601656 2815.2062 + 48 -154.1823613099 0.335E-03 0.3116750330 0.0115719057 2840.7204 + 49 -154.1823783225 0.329E-03 0.3118026300 0.0115733935 2877.7844 + 51 -154.1823368156 0.320E-03 0.3114572397 0.0115694942 2881.5556 + 53 -154.1822759032 0.318E-03 0.3111297369 0.0115581367 2893.8495 + 54 -154.1822417027 0.314E-03 0.3109195208 0.0115522820 2963.4505 + 58 -154.1822276365 0.301E-03 0.3107370118 0.0115529665 2971.2717 + 60 -154.1821323566 0.294E-03 0.3102425993 0.0115342506 2979.3092 + 63 -154.1822130462 0.284E-03 0.3106137835 0.0115519115 3049.0915 + 71 -154.1821960721 0.261E-03 0.3106769366 0.0115431950 3107.5709 + 76 -154.1821756569 0.251E-03 0.3104192402 0.0115442138 3112.9519 + 77 -154.1821937485 0.248E-03 0.3105529905 0.0115466184 3139.1466 + 80 -154.1821920193 0.237E-03 0.3105822014 0.0115451555 3157.7347 + 82 -154.1822193242 0.232E-03 0.3107347604 0.0115502047 3181.8785 + 83 -154.1822417907 0.231E-03 0.3108572125 0.0115543322 3199.2304 + 84 -154.1821766674 0.231E-03 0.3104653563 0.0115432264 3216.1345 + 85 -154.1821646294 0.229E-03 0.3104028640 0.0115406570 3228.6356 + 87 -154.1821535780 0.222E-03 0.3103725772 0.0115379752 3259.3214 + 91 -154.1822646482 0.223E-03 0.3108846367 0.0115627790 3267.1145 + 93 -154.1822843954 0.219E-03 0.3109370518 0.0115687222 3278.3372 + 96 -154.1822757585 0.214E-03 0.3109094230 0.0115663767 3285.6384 + 98 -154.1822391564 0.211E-03 0.3107475562 0.0115581509 3353.9980 + 104 -154.1821969080 0.207E-03 0.3105080061 0.0115507718 3363.6626 + 105 -154.1821971774 0.205E-03 0.3104933497 0.0115516700 3384.0126 + 110 -154.1822061348 0.199E-03 0.3105964678 0.0115523167 3415.0469 + 112 -154.1821829027 0.196E-03 0.3104959363 0.0115470222 3417.6728 + 114 -154.1822415395 0.198E-03 0.3108242653 0.0115582277 3471.7069 + 120 -154.1823451802 0.201E-03 0.3113445955 0.0115796600 3490.9825 + 123 -154.1823467927 0.194E-03 0.3113474378 0.0115796782 3505.1616 + 125 -154.1823749156 0.195E-03 0.3114738032 0.0115862356 3553.3727 + 128 -154.1823606974 0.190E-03 0.3114042182 0.0115834310 3573.7433 + 129 -154.1823927436 0.191E-03 0.3115836502 0.0115891684 3595.2841 + 135 -154.1824103703 0.184E-03 0.3116592304 0.0115933828 3602.0456 + 136 -154.1824059084 0.183E-03 0.3116656296 0.0115916083 3611.3628 + 137 -154.1823976602 0.182E-03 0.3116211005 0.0115899868 3639.6684 + 138 -154.1823595250 0.184E-03 0.3114310668 0.0115822822 3655.2873 + 141 -154.1823607420 0.181E-03 0.3114078099 0.0115831903 3705.5714 + 143 -154.1823490182 0.179E-03 0.3113621805 0.0115804544 3707.4357 + 146 -154.1824315422 0.180E-03 0.3118373637 0.0115951058 3754.7294 + 155 -154.1824464099 0.177E-03 0.3119374271 0.0115973313 3788.1594 + 156 -154.1824407270 0.176E-03 0.3119050102 0.0115962064 3795.5637 + 158 -154.1824602282 0.174E-03 0.3119886165 0.0116005457 3810.7210 + 159 -154.1824597775 0.173E-03 0.3119835698 0.0116005317 3819.0815 + 160 -154.1824480802 0.173E-03 0.3119145386 0.0115987086 3832.4170 + 163 -154.1824529574 0.171E-03 0.3119166082 0.0116005624 3854.2394 + 168 -154.1824815267 0.170E-03 0.3120789103 0.0116062944 3857.2445 + 169 -154.1824731647 0.169E-03 0.3120135979 0.0116052459 3858.9385 + 171 -154.1824786672 0.168E-03 0.3120435944 0.0116063875 3919.7883 + 175 -154.1824678965 0.165E-03 0.3119952425 0.0116042107 3964.8897 + 187 -154.1824227615 0.159E-03 0.3118183698 0.0115929382 3974.9465 + 188 -154.1824446890 0.159E-03 0.3119522392 0.0115967015 4009.0421 + 193 -154.1824455657 0.160E-03 0.3119424868 0.0115973977 4036.6994 + 194 -154.1824598222 0.160E-03 0.3120080558 0.0116005079 4046.7179 + 198 -154.1824348528 0.158E-03 0.3118639360 0.0115960560 4068.9914 + 203 -154.1824307567 0.155E-03 0.3118474679 0.0115948549 4079.2493 + 206 -154.1824241105 0.154E-03 0.3118025204 0.0115937557 4094.5714 + 212 -154.1824162467 0.151E-03 0.3117110826 0.0115940541 4104.3114 + 215 -154.1824570029 0.151E-03 0.3119403292 0.0116015154 4129.3300 + 216 -154.1824452334 0.151E-03 0.3118841433 0.0115990071 4133.1696 + 217 -154.1824504230 0.150E-03 0.3119176282 0.0115997325 4163.9694 + 221 -154.1824247798 0.147E-03 0.3117924082 0.0115942790 4188.4694 + 231 -154.1823947457 0.146E-03 0.3115712368 0.0115907074 4212.8834 + 232 -154.1823903345 0.145E-03 0.3115505948 0.0115897214 4224.4331 + 235 -154.1823915212 0.144E-03 0.3115690162 0.0115898570 4263.5824 + 244 -154.1824199141 0.141E-03 0.3116935692 0.0115958358 4268.2224 + 245 -154.1824141283 0.140E-03 0.3116573666 0.0115949375 4285.7341 + 247 -154.1823936567 0.138E-03 0.3115595569 0.0115905298 4292.6487 + 248 -154.1823954291 0.137E-03 0.3115598883 0.0115912232 4295.1694 + 255 -154.1823797663 0.134E-03 0.3114808662 0.0115880414 4310.0492 + 259 -154.1823812743 0.134E-03 0.3114693658 0.0115892635 4326.9195 + 261 -154.1824049188 0.133E-03 0.3116039087 0.0115936175 4329.3475 + 263 -154.1824089012 0.133E-03 0.3116208437 0.0115944590 4345.1614 + 266 -154.1824050800 0.132E-03 0.3116060532 0.0115935322 4384.7737 + 271 -154.1824104385 0.131E-03 0.3116279907 0.0115948563 4392.2811 + 272 -154.1824207089 0.131E-03 0.3116832148 0.0115968073 4396.2015 + 277 -154.1824149401 0.128E-03 0.3116508738 0.0115957299 4410.1231 + 281 -154.1824047474 0.127E-03 0.3115964474 0.0115936233 4426.8792 + 284 -154.1824035045 0.127E-03 0.3115773650 0.0115937523 4467.6124 + 294 -154.1824326745 0.123E-03 0.3117595398 0.0115987169 4474.3986 + 302 -154.1824457835 0.121E-03 0.3118064396 0.0116019873 4478.0546 + 307 -154.1824471664 0.120E-03 0.3118285335 0.0116015996 4513.4577 + 310 -154.1824531488 0.119E-03 0.3118513735 0.0116030098 4534.9532 + 316 -154.1824471982 0.118E-03 0.3118032288 0.0116024409 4541.5378 + 317 -154.1824485301 0.117E-03 0.3118073746 0.0116027469 4564.3413 + 318 -154.1824512880 0.117E-03 0.3118242786 0.0116031582 4584.4925 + 343 -154.1824654488 0.114E-03 0.3118974560 0.0116060401 4597.6055 + 347 -154.1824710965 0.114E-03 0.3119340780 0.0116071072 4614.3397 + 350 -154.1824702452 0.113E-03 0.3119437922 0.0116064809 4629.6738 + 352 -154.1824684515 0.112E-03 0.3119380016 0.0116059918 4633.4708 + 359 -154.1824790244 0.112E-03 0.3120063723 0.0116074737 4641.2449 + 360 -154.1824820945 0.112E-03 0.3120429851 0.0116075496 4649.4943 + 363 -154.1824702159 0.112E-03 0.3119769810 0.0116052854 4668.0412 +========== ================= =========== =============== =============== ================= + n_d = 36879711 + Using pt2-matching weight in selection + # PT2 weight 0.9521176 1.050290 + # Total weight 1.930496 1.050290 + +.. >>>>> [ RES MEM : 25.390663 GB ] [ VIRT MEM : 28.687149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65268.655627 s ] [ CPU TIME: 4521669.799858 s ] <<<<< .. + +* Number of generators 25373493 + +.. >>>>> [ RES MEM : 25.390663 GB ] [ VIRT MEM : 28.687149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65268.708529 s ] [ CPU TIME: 4521669.852565 s ] <<<<< .. + +* Number of selectors 25373493 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8610256 1.161406 + # Total weight 1.745800 1.161406 +* Correlation ratio 0.9136351446504908 + +Summary at N_det = 26077894 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.18870004 -154.12370750 +# Excit. (au) 0.00000000 0.06499254 +# Excit. (eV) 0.00000000 1.76853778 +# PT2 -0.05584134 0.00010559 -0.05878988 0.00011278 +# rPT2 -0.05524333 0.00010446 -0.05811510 0.00011149 +# +# E+PT2 -154.24454138 0.00010559 -154.18249738 0.00011278 +# E+rPT2 -154.24394337 0.00010446 -154.18182260 0.00011149 +# Excit. (au) 0.00000000 0.00014933 0.06204400 0.00015450 +# Excit. (eV) 0.00000000 0.00406354 1.68830388 0.00420409 +# ============ ============================= ============================= + + N_det = 26077894 + N_states = 2 + N_sop = 686122 + + * State 1 + < S^2 > = 1.999274530665453E-011 + E = -154.188700041729 + Variance = 0.301479397938174 + PT norm = 0.104043377815620 + PT2 = -5.584133783367119E-002 + rPT2 = -5.524332746223828E-002 + E+PT2 = -154.244541379563 +/- 1.055937556692929E-004 + E+rPT2 = -154.243943369191 +/- 1.044629417687220E-004 + + * State 2 + < S^2 > = 1.948819308310019E-012 + E = -154.123707502010 + Variance = 0.312108056357561 + PT norm = 0.107754416635428 + PT2 = -5.878987805217142E-002 + rPT2 = -5.811510276268975E-002 + E+PT2 = -154.182497380063 +/- 1.127803664096856E-004 + E+rPT2 = -154.181822604773 +/- 1.114859020067418E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.499253971841767E-002 1.76853777700383 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.204399949991744E-002 1.68830387960537 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.212076441798331E-002 1.69039276023900 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.875558531355 + Vee = 149.135277795273 + Vecp = 0.000000000000000E+000 + T = 154.101761087309 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.484979058277 + Vee = 148.933035108566 + Vecp = 0.000000000000000E+000 + T = 153.978416840657 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0620 -154.25194732 + -0.0676 -154.25243139 + -0.0742 -154.25167023 + -0.0825 -154.25179232 + -0.0925 -154.25188031 + -0.1097 -154.25173380 + -0.1313 -154.25116622 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0633 -154.18834376 0.06360356 1.73074180 + -0.0678 -154.18926902 0.06316236 1.71873608 + -0.0742 -154.19086657 0.06080366 1.65455251 + -0.0812 -154.19120397 0.06058835 1.64869362 + -0.0900 -154.19077402 0.06110630 1.66278766 + -0.1050 -154.19059316 0.06114064 1.66372229 + -0.1275 -154.19025523 0.06091098 1.65747295 + =========== =================== =================== =================== + +* Number of unique beta determinants 2978242 +* Number of unique alpha determinants 2978242 + +.. >>>>> [ RES MEM : 38.370052 GB ] [ VIRT MEM : 46.682346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81286.735699 s ] [ CPU TIME: 5628659.163232 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 62957713 +* Number of threads for diagonalization 72 +* Memory(Gb) 92.29304334148765 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1887000423 0.000000 0.217E-02 -154.1237075020 0.000000 0.195E-02 + 2 -154.1982429011 0.000001 0.358E-03 -154.1320593003 0.000000 0.307E-03 + 3 -154.1985603074 0.000000 0.343E-04 -154.1323140013 0.000000 0.272E-04 + 4 -154.1986167615 0.000000 0.324E-05 -154.1323602658 0.000000 0.300E-05 + 5 -154.1986243271 0.000000 0.941E-06 -154.1323678293 0.000000 0.134E-05 + 6 -154.1986262893 0.000000 0.168E-06 -154.1323717262 0.000000 0.381E-06 + 7 -154.1986267938 0.000000 0.379E-07 -154.1323726780 0.000000 0.605E-07 + 8 -154.1986269033 0.000000 0.754E-08 -154.1323728264 0.000000 0.148E-07 + 9 -154.1986269255 0.000000 0.163E-08 -154.1323728589 0.000000 0.305E-08 + 10 -154.1986269299 0.000000 0.350E-09 -154.1323728668 0.000000 0.824E-09 + 11 -154.1986269309 0.000000 0.867E-10 -154.1323728686 0.000000 0.169E-09 + 12 -154.1986269312 0.000000 0.232E-10 -154.1323728691 0.000000 0.294E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 104.983276 GB ] [ VIRT MEM : 118.920155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275600.341382 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.906242 GB ] [ VIRT MEM : 46.213104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275607.590043 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1986269311691 +* S^2 of state 1 0.1004125846241227E-11 +* Energy of state 2 -154.1323728690632 +* S^2 of state 2 0.1857344979594869E-11 +* Saved determinants 62957713 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8610256 1.161406 + # Total weight 1.745384 1.161406 + +.. >>>>> [ RES MEM : 37.080948 GB ] [ VIRT MEM : 40.041805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276574.775293 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 61324099 + +.. >>>>> [ RES MEM : 37.080948 GB ] [ VIRT MEM : 40.041805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276574.911395 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 61324099 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1986269311691 +* PT2 Energy denominator -154.1323728690632 + +.. >>>>> [ RES MEM : 58.352829 GB ] [ VIRT MEM : 61.369457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276638.429770 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 46006805 + +.. >>>>> [ RES MEM : 58.352829 GB ] [ VIRT MEM : 61.369457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276638.528304 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 46006805 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 46348653 +* Number of fragmented tasks 9826 +* Number of threads for PT2 72 +* Memory (Gb) 42.90266656260938 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2468456332 0.562E-03 0.2658239563 0.0091488516 2177.2097 + 4 -154.2465465276 0.465E-03 0.2636609141 0.0091153274 2756.5411 + 5 -154.2462715208 0.491E-03 0.2631770251 0.0090290679 3012.2954 + 6 -154.2460912668 0.448E-03 0.2626251905 0.0089774968 3365.6352 + 7 -154.2458826621 0.434E-03 0.2614667507 0.0089372140 3885.5286 + 8 -154.2455651416 0.486E-03 0.2599778002 0.0088711016 4135.0108 + 9 -154.2454781975 0.454E-03 0.2596059696 0.0088495030 4563.5394 + 11 -154.2456680752 0.390E-03 0.2608095642 0.0088782602 4805.1757 + 12 -154.2455767186 0.373E-03 0.2601363488 0.0088680385 4920.4314 + 13 -154.2455366627 0.333E-03 0.2599552651 0.0088596952 4981.1778 + 14 -154.2453613474 0.356E-03 0.2590720522 0.0088226203 5313.8768 + 15 -154.2453577567 0.347E-03 0.2592069291 0.0088169876 5460.6881 + 16 -154.2452948860 0.330E-03 0.2588858598 0.0088031885 5464.5135 + 17 -154.2452288638 0.317E-03 0.2583334155 0.0087965198 5632.8678 + 18 -154.2454884639 0.345E-03 0.2597373820 0.0088454051 5787.5724 + 19 -154.2453535084 0.353E-03 0.2592208709 0.0088124460 6059.4996 + 20 -154.2452598442 0.348E-03 0.2586948378 0.0087958552 6257.9323 + 21 -154.2454032247 0.363E-03 0.2593955639 0.0088240025 6363.8617 + 22 -154.2453665345 0.348E-03 0.2591657501 0.0088189829 6397.6006 + 23 -154.2452456931 0.354E-03 0.2585873825 0.0087938832 6562.0197 + 24 -154.2454608245 0.393E-03 0.2597777518 0.0088345706 6615.4580 + 25 -154.2455604052 0.390E-03 0.2603536241 0.0088515061 6878.0889 + 27 -154.2457414056 0.380E-03 0.2615718229 0.0088790487 7101.8432 + 28 -154.2458257591 0.376E-03 0.2620467165 0.0088943024 7277.4932 + 29 -154.2459975677 0.402E-03 0.2630910143 0.0089233637 7434.0949 + 30 -154.2459535781 0.390E-03 0.2628541877 0.0089146986 7552.8747 + 31 -154.2459659414 0.379E-03 0.2629504374 0.0089167863 7682.8371 + 32 -154.2458723834 0.379E-03 0.2624455812 0.0088984720 7888.3370 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================= + Samples Energy Stat. 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0.143E-03 0.2783362215 0.0099154318 10050.3419 + 331 -154.1836651128 0.141E-03 0.2783510751 0.0099149704 10085.2378 + 342 -154.1836628715 0.137E-03 0.2783388628 0.0099145722 10110.4480 + 344 -154.1836643509 0.136E-03 0.2783435013 0.0099149745 10135.7160 + 346 -154.1836572600 0.136E-03 0.2782925591 0.0099139731 10182.2786 + 350 -154.1836547475 0.135E-03 0.2782854258 0.0099132198 10197.3870 + 352 -154.1836541962 0.134E-03 0.2782691404 0.0099134840 10220.1731 + 359 -154.1836246421 0.133E-03 0.2781448457 0.0099067523 10224.0111 + 361 -154.1836353628 0.132E-03 0.2782058814 0.0099086837 10293.9314 + 372 -154.1835982680 0.131E-03 0.2780188436 0.0099011235 10359.5501 + 379 -154.1835657491 0.129E-03 0.2778441578 0.0098949193 10365.6401 + 380 -154.1835622757 0.129E-03 0.2778262944 0.0098942590 10413.2095 + 384 -154.1835607397 0.126E-03 0.2778116425 0.0098941066 10436.8111 + 386 -154.1835664930 0.126E-03 0.2778497527 0.0098950185 10444.0734 + 394 -154.1835840359 0.125E-03 0.2779752959 0.0098973333 10508.9382 + 403 -154.1835741368 0.125E-03 0.2779116596 0.0098957490 10531.4371 + 404 -154.1835875384 0.125E-03 0.2779781573 0.0098984956 10542.1846 + 406 -154.1836068615 0.125E-03 0.2780898426 0.0099017995 10573.4861 + 418 -154.1835686113 0.123E-03 0.2778811909 0.0098946556 10623.3721 + 423 -154.1835645446 0.122E-03 0.2778698349 0.0098935761 10675.3803 + 430 -154.1835700329 0.120E-03 0.2779120432 0.0098943923 10676.5053 + 432 -154.1835612610 0.120E-03 0.2778594708 0.0098928706 10693.5410 + 437 -154.1835707263 0.118E-03 0.2778789727 0.0098956012 10696.8112 + 440 -154.1835579845 0.118E-03 0.2778084374 0.0098931603 10720.3248 + 444 -154.1835748988 0.118E-03 0.2779063854 0.0098962329 10730.3080 + 452 -154.1835479461 0.117E-03 0.2777541089 0.0098912824 10746.7631 + 454 -154.1835438605 0.116E-03 0.2777378321 0.0098903349 10761.2745 + 459 -154.1835418423 0.115E-03 0.2777236608 0.0098902865 10782.8853 + 461 -154.1835384841 0.115E-03 0.2776992313 0.0098898294 10802.6150 + 462 -154.1835344755 0.115E-03 0.2776775908 0.0098890765 10844.8265 + 479 -154.1835218318 0.111E-03 0.2776072283 0.0098868409 10877.3950 + 482 -154.1835340647 0.111E-03 0.2776842449 0.0098887526 10927.0420 + 490 -154.1835385344 0.111E-03 0.2777119736 0.0098893958 10939.5117 + 496 -154.1835662942 0.110E-03 0.2778774048 0.0098941289 10951.3454 + 502 -154.1835726004 0.109E-03 0.2779158943 0.0098951353 10960.9067 + 513 -154.1835755254 0.107E-03 0.2779168129 0.0098960965 10970.5928 + 514 -154.1835899494 0.107E-03 0.2780002011 0.0098986264 10973.3118 + 516 -154.1835937618 0.107E-03 0.2780251511 0.0098991855 10975.4067 + 518 -154.1835926362 0.107E-03 0.2780163427 0.0098990946 11019.9029 + 525 -154.1835768314 0.106E-03 0.2779341737 0.0098959771 11039.5664 + 531 -154.1835835241 0.103E-03 0.2779511725 0.0098979762 11085.7767 + 534 -154.1835777849 0.103E-03 0.2779153445 0.0098970439 11091.1096 + 542 -154.1835755144 0.102E-03 0.2779102935 0.0098963379 11098.7839 + 543 -154.1835716067 0.101E-03 0.2778861362 0.0098956765 11140.7164 + 544 -154.1835716086 0.101E-03 0.2778873956 0.0098956436 11142.3151 + 556 -154.1835779992 0.998E-04 0.2779207788 0.0098968035 11148.0320 + 559 -154.1835682798 0.995E-04 0.2778633637 0.0098950700 11161.1400 + 563 -154.1835719448 0.992E-04 0.2778797248 0.0098958874 11176.4874 + 565 -154.1835579089 0.993E-04 0.2777964786 0.0098933989 11179.2981 + 567 -154.1835595948 0.991E-04 0.2778034841 0.0098937933 11188.0083 +========== ================= =========== =============== =============== ================= + n_d = 89035651 + Using pt2-matching weight in selection + # PT2 weight 0.8610256 1.161406 + # Total weight 1.745384 1.161406 + +.. >>>>> [ RES MEM : 50.624546 GB ] [ VIRT MEM : 53.581264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307773.651534 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 61324099 + +.. >>>>> [ RES MEM : 50.624546 GB ] [ VIRT MEM : 53.581264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307773.781545 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 61324099 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7466218 1.339366 + # Total weight 1.513476 1.339366 +* Correlation ratio 0.9266822086124031 + +Summary at N_det = 62957713 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.19862693 -154.13237287 +# Excit. (au) 0.00000000 0.06625406 +# Excit. (eV) 0.00000000 1.80286556 +# PT2 -0.04744321 0.00009263 -0.05118673 0.00009907 +# rPT2 -0.04702288 0.00009181 -0.05068526 0.00009810 +# +# E+PT2 -154.24607014 0.00009263 -154.18355959 0.00009907 +# E+rPT2 -154.24564981 0.00009181 -154.18305813 0.00009810 +# Excit. (au) 0.00000000 0.00013099 0.06251054 0.00013563 +# Excit. (eV) 0.00000000 0.00356453 1.70099920 0.00369058 +# ============ ============================= ============================= + + N_det = 62957713 + N_states = 2 + N_sop = 1633164 + + * State 1 + < S^2 > = 1.004125846241227E-012 + E = -154.198626931169 + Variance = 0.263519015120498 + PT norm = 9.454533289611775E-002 + PT2 = -4.744320725615939E-002 + rPT2 = -4.702287821322550E-002 + E+PT2 = -154.246070138425 +/- 9.262677372367041E-005 + E+rPT2 = -154.245649809382 +/- 9.180613520867480E-005 + + * State 2 + < S^2 > = 1.857344979594869E-012 + E = -154.132372869063 + Variance = 0.277803484122920 + PT norm = 9.946754907525920E-002 + PT2 = -5.118672577144821E-002 + rPT2 = -5.068525632108488E-002 + E+PT2 = -154.183559594835 +/- 9.906970676524489E-005 + E+rPT2 = -154.183058125384 +/- 9.809913420662784E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.625406210588380E-002 1.80286556306106 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.251054359059498E-002 1.70099919590745 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.259168399802206E-002 1.70320713971759 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.882681869371 + Vee = 149.112532113220 + Vecp = 0.000000000000000E+000 + T = 154.121703217938 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.486926423193 + Vee = 148.909585785708 + Vecp = 0.000000000000000E+000 + T = 153.995148161377 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0552 -154.25541104 + -0.0620 -154.25406178 + -0.0676 -154.25368853 + -0.0742 -154.25293117 + -0.0825 -154.25266408 + -0.0925 -154.25249475 + -0.1097 -154.25219570 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0581 -154.19148665 0.06392439 1.73947190 + -0.0633 -154.19039994 0.06366184 1.73232751 + -0.0678 -154.19023004 0.06345849 1.72679404 + -0.0742 -154.19080786 0.06212331 1.69046206 + -0.0812 -154.19103773 0.06162634 1.67693890 + -0.0900 -154.19078365 0.06171111 1.67924538 + -0.1050 -154.19064242 0.06155328 1.67495083 + =========== =================== =================== =================== + +* Number of unique beta determinants 5537116 +* Number of unique alpha determinants 5537116 + +.. >>>>> [ RES MEM : 83.070591 GB ] [ VIRT MEM : 95.724796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 401898.597680 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 151993367 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.18482043221593 + Using swap space to reduce RAM + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1986269313 0.000000 0.230E-02 -154.1323728686 0.000000 0.261E-02 + 2 -154.2089722651 0.000000 0.413E-03 -154.1439171437 0.000000 0.542E-03 + 3 -154.2093804236 0.000000 0.440E-04 -154.1443724736 0.000000 0.452E-04 diff --git a/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..dcc65d6 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.scf.out @@ -0,0 +1,380 @@ +Date: 08/02/2021 10:23:38 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.244:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001331 s ] [ CPU TIME: 0.059130 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047131 s ] [ CPU TIME: 0.060178 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049880 s ] [ CPU TIME: 0.060899 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053275 s ] [ CPU TIME: 0.061854 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053856 s ] [ CPU TIME: 0.062291 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121287 s ] [ CPU TIME: 1.535674 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129165 s ] [ CPU TIME: 1.962782 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133955 s ] [ CPU TIME: 2.231692 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138136 s ] [ CPU TIME: 2.491639 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143218 s ] [ CPU TIME: 2.815122 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160066 s ] [ CPU TIME: 3.923959 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162508 s ] [ CPU TIME: 4.084418 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165262 s ] [ CPU TIME: 4.265116 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167805 s ] [ CPU TIME: 4.431497 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172570 s ] [ CPU TIME: 4.745206 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179686 s ] [ CPU TIME: 5.219608 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181226 s ] [ CPU TIME: 5.323310 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239422 s ] [ CPU TIME: 9.241913 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240029 s ] [ CPU TIME: 9.283731 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240626 s ] [ CPU TIME: 9.323770 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025623 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254205 s ] [ CPU TIME: 10.231538 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.256732 s ] [ CPU TIME: 10.402744 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026466 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257501 s ] [ CPU TIME: 10.454883 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 439.331794000000 s + wall time : 7.52193903923035 s ( x 58.4067208878833 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.295918 GB ] [ VIRT MEM : 5.513142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.869249 s ] [ CPU TIME: 456.186537 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.877039 s ] [ CPU TIME: 456.729962 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.298946 GB ] [ VIRT MEM : 5.640690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.877404 s ] [ CPU TIME: 456.756564 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.059943 s ] [ CPU TIME: 468.588873 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.304333 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.060214 s ] [ CPU TIME: 468.608995 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309639 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.177330 s ] [ CPU TIME: 476.902443 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309650 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.180750 s ] [ CPU TIME: 477.144857 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.182609 s ] [ CPU TIME: 477.275736 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.183203 s ] [ CPU TIME: 477.318557 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.642830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.183861 s ] [ CPU TIME: 477.364587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.309734 GB ] [ VIRT MEM : 5.646973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.184218 s ] [ CPU TIME: 477.390128 s ] <<<<< .. + + Energy of the guess = -142.325816850082 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1 + 2 -153.4292256510 -1.6309056345 0.1957574310 0.0000000000 2 + 3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3 + 4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4 + 5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5 + 6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6 + 7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7 + 8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8 + 9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0 + 10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1 + 11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0 + 12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1 + 13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0 + 14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1 + 15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0 + 16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.314053 GB ] [ VIRT MEM : 5.647202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.995602 s ] [ CPU TIME: 792.261892 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3277521967 + 2 -11.3277103498 + 3 -11.1971569516 + 4 -11.1971180913 + 5 -1.1828747245 + 6 -0.9053673607 + 7 -0.8590355086 + 8 -0.7533710113 + 9 -0.6671485747 + 10 -0.5573041824 + 11 -0.5427708019 + 12 -0.4995805016 + 13 -0.4801212064 + 14 -0.2229855399 + 15 0.0209000953 + 16 0.0361880767 + 17 0.0390619643 + 18 0.0469614629 + 19 0.0585325171 + 20 0.1176808891 + 21 0.1226705671 + 22 0.1305973384 + 23 0.1328276187 + 24 0.1400389387 + 25 0.1518236493 + 26 0.1532265952 + 27 0.1542488497 + 28 0.1594823594 + 29 0.1597097537 + 30 0.1760416469 + 31 0.1785517906 + 32 0.1921800213 + 33 0.2537209677 + 34 0.2601333687 + 35 0.2694866943 + 36 0.3122617205 + 37 0.3264168513 + 38 0.3356747115 + 39 0.3442573228 + 40 0.3787537312 + 41 0.3869412008 + 42 0.4000404540 + 43 0.4141318545 + 44 0.4368012471 + 45 0.4377674154 + 46 0.4398195731 + 47 0.4704325943 + 48 0.4733597160 + 49 0.4857624189 + 50 0.5274936168 + 51 0.5314977413 + 52 0.5478139700 + 53 0.5659241605 + 54 0.5800769752 + 55 0.5951575747 + 56 0.6258834981 + 57 0.6284464009 + 58 0.6397205196 + 59 0.6410796529 + 60 0.6560095081 + 61 0.6724331927 + 62 0.6778354433 + 63 0.6933083966 + 64 0.7073333195 + 65 0.7222289056 + 66 0.7498116388 + 67 0.7837692785 + 68 0.8405259727 + 69 0.8430778357 + 70 0.8461378106 + 71 0.8475727637 + 72 0.8765294699 + 73 0.9050655021 + 74 1.0211323837 + 75 1.0326698384 + 76 1.0417720806 + 77 1.0486912778 + 78 1.0863393712 + 79 1.0888773849 + 80 1.1100223908 + 81 1.1170740653 + 82 1.1908149335 + 83 1.2855259909 + 84 1.3052916518 + 85 1.3527430492 + 86 1.3862233108 + 87 1.4331017038 + 88 1.4722289373 + 89 1.4898444871 + 90 1.5162309286 + 91 1.5710408390 + 92 1.6202672905 + 93 1.6343663974 + 94 1.6473431491 + 95 1.7131201888 + 96 1.7149907595 + 97 1.7231292516 + 98 1.7352287778 + 99 1.7428806563 + 100 1.8386883975 + 101 1.8726706563 + 102 1.8868915429 + 103 1.8885929783 + 104 1.9242765320 + 105 2.0282278908 + 106 2.0318782895 + 107 2.0600039507 + 108 2.1298026105 + 109 2.2310258332 + 110 2.2533721510 + 111 2.2710146189 + 112 2.2962492555 + 113 2.3008413259 + 114 2.3039390469 + 115 2.3567971024 + 116 2.3812363235 + 117 2.6241546210 + 118 2.7172450600 + 119 2.7255353706 + 120 2.7585142994 + 121 2.7754424674 + 122 2.7944695193 + 123 2.8550998657 + 124 3.0269561022 + 125 3.4516456719 + 126 3.6370132866 + 127 3.6975323114 + 128 4.4380993034 +======== ================ + + +.. >>>>> [ RES MEM : 0.314411 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.002384 s ] [ CPU TIME: 792.729328 s ] <<<<< .. + +* SCF energy -153.6042928164438 + +.. >>>>> [ RES MEM : 0.314510 GB ] [ VIRT MEM : 5.785923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.139901 s ] [ CPU TIME: 801.307460 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fci.out new file mode 100644 index 0000000..52303b9 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fci.out @@ -0,0 +1,4444 @@ +Date: 01/03/2021 01:57:14 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.212:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001468 s ] [ CPU TIME: 0.166709 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012310 s ] [ CPU TIME: 0.751224 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015418 s ] [ CPU TIME: 0.920305 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016593 s ] [ CPU TIME: 0.983994 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020115 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024968 s ] [ CPU TIME: 1.422796 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020153 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028234 s ] [ CPU TIME: 1.602319 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035552 s ] [ CPU TIME: 1.972740 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039222 s ] [ CPU TIME: 2.135932 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042436 s ] [ CPU TIME: 2.313445 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043131 s ] [ CPU TIME: 2.352612 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021935 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110647 s ] [ CPU TIME: 5.205919 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113339 s ] [ CPU TIME: 5.361073 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022095 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115978 s ] [ CPU TIME: 5.513610 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118556 s ] [ CPU TIME: 5.662380 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 431.303531000000 s + wall time : 7.44438600540161 s ( x 57.9367500136409 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254276 GB ] [ VIRT MEM : 5.400948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.533704 s ] [ CPU TIME: 434.239704 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 12.50000 % in 5.40005302429199 s 336.781932830811 MB + 86.02941 % in 7.40724110603333 s 354.248229980469 MB + Molecular integrals provided: + Size of MO map 354.006072998047 MB + Number of MO integrals: 18451716 + cpu time : 527.561944000000 s + wall time : 9.44875311851501 s ( x 55.8340277688314 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.158760 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.938178 s ] [ CPU TIME: 961.342166 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.158760 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.939550 s ] [ CPU TIME: 961.436817 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159492 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.942730 s ] [ CPU TIME: 961.656007 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159492 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.943306 s ] [ CPU TIME: 961.697193 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.162506 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.959627 s ] [ CPU TIME: 962.825319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.162632 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.979949 s ] [ CPU TIME: 964.188587 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.162632 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.980613 s ] [ CPU TIME: 964.234274 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.162884 GB ] [ VIRT MEM : 6.366394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.982111 s ] [ CPU TIME: 964.330072 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.984759 s ] [ CPU TIME: 964.504591 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.985389 s ] [ CPU TIME: 964.547266 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.986592 s ] [ CPU TIME: 964.628006 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.987187 s ] [ CPU TIME: 964.667988 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.080307 GB ] [ VIRT MEM : 8.297089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.112570 s ] [ CPU TIME: 1031.255767 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.080307 GB ] [ VIRT MEM : 8.297089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.114274 s ] [ CPU TIME: 1031.266747 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.141801 s ] [ CPU TIME: 1032.256451 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.142719 s ] [ CPU TIME: 1032.317375 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.148883 s ] [ CPU TIME: 1032.729452 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.151287 s ] [ CPU TIME: 1032.894778 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.160726 s ] [ CPU TIME: 1033.543023 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.161392 s ] [ CPU TIME: 1033.590024 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.162312 s ] [ CPU TIME: 1033.653106 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.163378 s ] [ CPU TIME: 1033.726139 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.163661 s ] [ CPU TIME: 1033.746083 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.164594 s ] [ CPU TIME: 1033.809799 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.087593 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.173373 s ] [ CPU TIME: 1034.413336 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.087593 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.174337 s ] [ CPU TIME: 1034.480215 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.087940 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.175272 s ] [ CPU TIME: 1034.544093 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.087940 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.176512 s ] [ CPU TIME: 1034.630129 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.088177 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.179355 s ] [ CPU TIME: 1034.827964 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.089008 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.180044 s ] [ CPU TIME: 1034.874526 s ] <<<<< .. + +* Energy of state 1 -153.6042928164611 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.218227 s ] [ CPU TIME: 1037.527572 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.218909 s ] [ CPU TIME: 1037.575408 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.220907 s ] [ CPU TIME: 1037.714819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.221295 s ] [ CPU TIME: 1037.742257 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.221571 s ] [ CPU TIME: 1037.761767 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6042928164611 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.091312 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.260489 s ] [ CPU TIME: 1039.781883 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.091553 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.235227 s ] [ CPU TIME: 1053.029818 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.091930 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.240851 s ] [ CPU TIME: 1053.425240 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.091988 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.350914 s ] [ CPU TIME: 1061.147679 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3586145708045519E-10 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.60429282 +# PT2 -0.62459068 0.00000000 +# rPT2 -0.47711026 0.00000000 +# +# E+PT2 -154.22888349 0.00000000 +# E+rPT2 -154.08140308 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.604292816461 + Variance = 1.61177584004663 + PT norm = 0.555978251497092 + PT2 = -0.624590677683596 + rPT2 = -0.477110259019973 + E+PT2 = -154.228883494145 +/- 0.000000000000000E+000 + E+rPT2 = -154.081403075481 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.091988 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.351833 s ] [ CPU TIME: 1061.213613 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.126421310953 + Vee = 149.613518118462 + Vecp = 0.000000000000000E+000 + T = 153.458790768985 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.367962 s ] [ CPU TIME: 1062.351080 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.370579 s ] [ CPU TIME: 1062.529370 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.373215 s ] [ CPU TIME: 1062.708357 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.092262 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.442304 s ] [ CPU TIME: 1067.554447 s ] <<<<< .. + +* Energy of state 1 -153.6177995033883 +* S^2 of state 1 0.7799862200372760E-27 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.092430 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.677071 s ] [ CPU TIME: 1084.122163 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.092430 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.677349 s ] [ CPU TIME: 1084.142726 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6177995033883 + +.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 8.383278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.683459 s ] [ CPU TIME: 1084.580759 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 8.383278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.683753 s ] [ CPU TIME: 1084.602002 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8880050294101239E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.2161405892 0.00 1.5910630267 0.2800772669 0.4259 +========== ================= =========== =============== =============== ================= + n_d = 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.099060 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.128026 s ] [ CPU TIME: 1100.114970 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.099060 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.128310 s ] [ CPU TIME: 1100.136354 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2808437465346584E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.61779950 +# PT2 -0.59834109 0.00000000 +# rPT2 -0.46742576 0.00000000 +# +# E+PT2 -154.21614059 0.00000000 +# E+rPT2 -154.08522526 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 7.799862200372760E-028 + E = -153.617799503388 + Variance = 1.59106302666165 + PT norm = 0.529223267557199 + PT2 = -0.598341085764365 + rPT2 = -0.467425757198395 + E+PT2 = -154.216140589153 +/- 0.000000000000000E+000 + E+rPT2 = -154.085225260587 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.084149173661 + Vee = 149.552205739253 + Vecp = 0.000000000000000E+000 + T = 153.464324323974 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4771 -154.26970432 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.099075 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.173408 s ] [ CPU TIME: 1103.336117 s ] <<<<< .. + +* Energy of state 1 -153.6223336483676 +* S^2 of state 1 0.1903883231931557E-18 +* Saved determinants 14 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.230728 s ] [ CPU TIME: 1107.374451 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.231019 s ] [ CPU TIME: 1107.396479 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6223336483676 + +.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.234696 s ] [ CPU TIME: 1107.655249 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.234984 s ] [ CPU TIME: 1107.677255 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 14 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8977524116635322E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 13 -154.2124583238 0.00 1.5846607545 0.2705713662 0.4868 +========== ================= =========== =============== =============== ================= + n_d = 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.099461 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.740365 s ] [ CPU TIME: 1127.270289 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.099461 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.740642 s ] [ CPU TIME: 1127.289873 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3739055969949191E-01 + +Summary at N_det = 14 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.62233365 +# PT2 -0.59012468 0.00000000 +# rPT2 -0.46445614 0.00000000 +# +# E+PT2 -154.21245832 0.00000000 +# E+rPT2 -154.08678979 0.00000000 +# ============ ============================= + + N_det = 14 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 1.903883231931557E-019 + E = -153.622333648368 + Variance = 1.58466075451173 + PT norm = 0.520164749072677 + PT2 = -0.590124675390955 + rPT2 = -0.464456142409521 + E+PT2 = -154.212458323759 +/- 0.000000000000000E+000 + E+rPT2 = -154.086789790777 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.072380307613 + Vee = 149.536828936209 + Vecp = 0.000000000000000E+000 + T = 153.463398115991 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4674 -154.33148673 + -0.4771 -154.28079758 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.099506 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.784408 s ] [ CPU TIME: 1130.241081 s ] <<<<< .. + +* Energy of state 1 -153.6290392632199 +* S^2 of state 1 0.1164852112509665E-18 +* Saved determinants 29 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.851282 s ] [ CPU TIME: 1134.814666 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.851559 s ] [ CPU TIME: 1134.834979 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6290392632199 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.855195 s ] [ CPU TIME: 1135.091620 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.855469 s ] [ CPU TIME: 1135.111531 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 29 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9139980487525463E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 28 -154.2108191058 0.00 1.5775471199 0.2609678710 0.5667 +========== ================= =========== =============== =============== ================= + n_d = 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.439240 s ] [ CPU TIME: 1162.114197 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.439521 s ] [ CPU TIME: 1162.131876 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5090582817031800E-01 + +Summary at N_det = 29 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.62903926 +# PT2 -0.58177984 0.00000000 +# rPT2 -0.46137563 0.00000000 +# +# E+PT2 -154.21081911 0.00000000 +# E+rPT2 -154.09041489 0.00000000 +# ============ ============================= + + N_det = 29 + N_states = 1 + N_sop = 14 + + * State 1 + < S^2 > = 1.164852112509665E-019 + E = -153.629039263220 + Variance = 1.57754711989012 + PT norm = 0.510850145394663 + PT2 = -0.581779842589335 + rPT2 = -0.461375627362343 + E+PT2 = -154.210819105809 +/- 0.000000000000000E+000 + E+rPT2 = -154.090414890582 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.061144565236 + Vee = 149.510163573163 + Vecp = 0.000000000000000E+000 + T = 153.472122121809 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4645 -154.63335419 + -0.4674 -154.48676399 + -0.4771 -154.33318789 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.101795 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.491853 s ] [ CPU TIME: 1165.471799 s ] <<<<< .. + +* Energy of state 1 -153.6371134521048 +* S^2 of state 1 0.2027758143164370E-18 +* Saved determinants 63 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 36 +* Number of unique alpha determinants 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.786192 s ] [ CPU TIME: 1180.394091 s ] <<<<< .. + +* Number of generators 63 + +.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.786470 s ] [ CPU TIME: 1180.414820 s ] <<<<< .. + +* Number of selectors 63 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6371134521048 + +.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.790166 s ] [ CPU TIME: 1180.679405 s ] <<<<< .. + +* Number of generators 63 + +.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.790446 s ] [ CPU TIME: 1180.700079 s ] <<<<< .. + +* Number of selectors 63 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 63 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9508214928209781E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 62 -154.2046086278 0.00 1.5612677055 0.2491962129 0.8104 +========== ================= =========== =============== =============== ================= + n_d = 63 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.102863 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.618422 s ] [ CPU TIME: 1229.944786 s ] <<<<< .. + +* Number of generators 63 + +.. >>>>> [ RES MEM : 3.102863 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.618718 s ] [ CPU TIME: 1229.964504 s ] <<<<< .. + +* Number of selectors 63 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6737843603543717E-01 + +Summary at N_det = 63 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.63711345 +# PT2 -0.56749518 0.00000000 +# rPT2 -0.45428826 0.00000000 +# +# E+PT2 -154.20460863 0.00000000 +# E+rPT2 -154.09140171 0.00000000 +# ============ ============================= + + N_det = 63 + N_states = 1 + N_sop = 26 + + * State 1 + < S^2 > = 2.027758143164370E-019 + E = -153.637113452105 + Variance = 1.56126770548123 + PT norm = 0.499195565785070 + PT2 = -0.567495175667269 + rPT2 = -0.454288261369342 + E+PT2 = -154.204608627772 +/- 0.000000000000000E+000 + E+rPT2 = -154.091401713474 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.051175693284 + Vee = 149.487022995668 + Vecp = 0.000000000000000E+000 + T = 153.477219638466 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4614 -154.15465540 + -0.4645 -154.27302172 + -0.4674 -154.30931857 + -0.4771 -154.30482972 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.103668 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.663799 s ] [ CPU TIME: 1232.965751 s ] <<<<< .. + +* Energy of state 1 -153.6478477147843 +* S^2 of state 1 0.2437653821418655E-18 +* Saved determinants 127 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 69 +* Number of unique alpha determinants 69 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.745024 s ] [ CPU TIME: 1238.537859 s ] <<<<< .. + +* Number of generators 127 + +.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.745302 s ] [ CPU TIME: 1238.558239 s ] <<<<< .. + +* Number of selectors 127 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6478477147843 + +.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.749056 s ] [ CPU TIME: 1238.823261 s ] <<<<< .. + +* Number of generators 127 + +.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.749328 s ] [ CPU TIME: 1238.843020 s ] <<<<< .. + +* Number of selectors 127 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 127 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1020136211067438E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 83 -154.1896294535 0.526E-02 1.5296685936 0.2297707331 1.0185 + 125 -154.1983298501 0.00 1.5395924057 0.2354187837 1.1010 +========== ================= =========== =============== =============== ================= + n_d = 127 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.103722 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.867350 s ] [ CPU TIME: 1314.221222 s ] <<<<< .. + +* Number of generators 127 + +.. >>>>> [ RES MEM : 3.103722 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.867622 s ] [ CPU TIME: 1314.239686 s ] <<<<< .. + +* Number of selectors 127 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8904413351749986E-01 + +Summary at N_det = 127 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64784771 +# PT2 -0.55048214 0.00000000 +# rPT2 -0.44558343 0.00000000 +# +# E+PT2 -154.19832985 0.00000000 +# E+rPT2 -154.09343114 0.00000000 +# ============ ============================= + + N_det = 127 + N_states = 1 + N_sop = 45 + + * State 1 + < S^2 > = 2.437653821418655E-019 + E = -153.647847714784 + Variance = 1.53959240568487 + PT norm = 0.485199735931424 + PT2 = -0.550482135306803 + rPT2 = -0.445583426890103 + E+PT2 = -154.198329850091 +/- 0.000000000000000E+000 + E+rPT2 = -154.093431141674 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.046651967891 + Vee = 149.464810170246 + Vecp = 0.000000000000000E+000 + T = 153.484174475816 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4543 -154.19731360 + -0.4614 -154.17913081 + -0.4645 -154.22871167 + -0.4674 -154.25392518 + -0.4771 -154.27073627 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.136948 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.989900 s ] [ CPU TIME: 1322.604042 s ] <<<<< .. + +* Energy of state 1 -153.6633153097726 +* S^2 of state 1 0.4750050615300386E-19 +* Saved determinants 255 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 125 +* Number of unique alpha determinants 125 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.055777 s ] [ CPU TIME: 1327.144538 s ] <<<<< .. + +* Number of generators 255 + +.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.056066 s ] [ CPU TIME: 1327.166102 s ] <<<<< .. + +* Number of selectors 255 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6633153097726 + +.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.060805 s ] [ CPU TIME: 1327.501029 s ] <<<<< .. + +* Number of generators 255 + +.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.061088 s ] [ CPU TIME: 1327.521868 s ] <<<<< .. + +* Number of selectors 255 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 255 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1158765647560358E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1208222319 0.850E-01 1.4277202282 0.1758387448 1.1692 + 249 -154.1916376785 0.00 1.5106287125 0.2193529422 1.9970 +========== ================= =========== =============== =============== ================= + n_d = 255 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.137657 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.078417 s ] [ CPU TIME: 1464.232493 s ] <<<<< .. + +* Number of generators 255 + +.. >>>>> [ RES MEM : 3.137657 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.078784 s ] [ CPU TIME: 1464.254885 s ] <<<<< .. + +* Number of selectors 255 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1198904807903373 + +Summary at N_det = 255 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66331531 +# PT2 -0.52832237 0.00000000 +# rPT2 -0.43328092 0.00000000 +# +# E+PT2 -154.19163768 0.00000000 +# E+rPT2 -154.09659623 0.00000000 +# ============ ============================= + + N_det = 255 + N_states = 1 + N_sop = 84 + + * State 1 + < S^2 > = 4.750050615300386E-020 + E = -153.663315309773 + Variance = 1.51062871249347 + PT norm = 0.468351302079352 + PT2 = -0.528322368752793 + rPT2 = -0.433280923419232 + E+PT2 = -154.191637678525 +/- 0.000000000000000E+000 + E+rPT2 = -154.096596233192 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.046999019221 + Vee = 149.440489615778 + Vecp = 0.000000000000000E+000 + T = 153.493374486625 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4456 -154.20806735 + -0.4543 -154.20398759 + -0.4614 -154.19354816 + -0.4645 -154.21647924 + -0.4674 -154.23145725 + -0.4771 -154.24641115 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.311100 s ] [ CPU TIME: 1480.370350 s ] <<<<< .. + +* Energy of state 1 -153.6842347860479 +* S^2 of state 1 0.5291147956838324E-18 +* Saved determinants 513 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 215 +* Number of unique alpha determinants 215 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.466424 s ] [ CPU TIME: 1490.946003 s ] <<<<< .. + +* Number of generators 513 + +.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.466723 s ] [ CPU TIME: 1490.967289 s ] <<<<< .. + +* Number of selectors 513 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6842347860479 + +.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.471132 s ] [ CPU TIME: 1491.279484 s ] <<<<< .. + +* Number of generators 513 + +.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.471406 s ] [ CPU TIME: 1491.299548 s ] <<<<< .. + +* Number of selectors 513 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 513 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1438190605491400E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0978422702 0.101 1.3260838472 0.1550024898 1.6288 + 340 -154.1813390321 0.231E-02 1.4601668511 0.1997139830 2.6484 + 506 -154.1839408741 0.00 1.4653810053 0.2010606192 3.6216 +========== ================= =========== =============== =============== ================= + n_d = 513 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.293274 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.116733 s ] [ CPU TIME: 1743.409013 s ] <<<<< .. + +* Number of generators 513 + +.. >>>>> [ RES MEM : 3.293274 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.117013 s ] [ CPU TIME: 1743.429008 s ] <<<<< .. + +* Number of selectors 513 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1611746319227071 + +Summary at N_det = 513 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68423479 +# PT2 -0.49970609 0.00000000 +# rPT2 -0.41605401 0.00000000 +# +# E+PT2 -154.18394087 0.00000000 +# E+rPT2 -154.10028880 0.00000000 +# ============ ============================= + + N_det = 513 + N_states = 1 + N_sop = 166 + + * State 1 + < S^2 > = 5.291147956838324E-019 + E = -153.684234786048 + Variance = 1.46538100533747 + PT norm = 0.448397835829467 + PT2 = -0.499706088024596 + rPT2 = -0.416054010968402 + E+PT2 = -154.183940874072 +/- 0.000000000000000E+000 + E+rPT2 = -154.100288797016 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.034060360187 + Vee = 149.394792107363 + Vecp = 0.000000000000000E+000 + T = 153.505213859731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4333 -154.18946937 + -0.4456 -154.19651623 + -0.4543 -154.19771245 + -0.4614 -154.19376324 + -0.4645 -154.20607373 + -0.4674 -154.21544026 + -0.4771 -154.22651960 + =========== =================== + +* Number of unique alpha determinants 380 +* Number of unique beta determinants 380 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.158289 s ] [ CPU TIME: 1746.132670 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.159201 s ] [ CPU TIME: 1746.194761 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.159855 s ] [ CPU TIME: 1746.239169 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.160139 s ] [ CPU TIME: 1746.258864 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1027 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2609167248010635E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.6842707198 0.000029 0.144E-01 + 2 -153.7089845099 0.000010 0.658E-03 + 3 -153.7091937947 0.000005 0.115E-03 + 4 -153.7092353035 0.000002 0.683E-05 + 5 -153.7092395893 0.000000 0.116E-06 + 6 -153.7092397334 0.000000 0.289E-08 + 7 -153.7092397368 0.000000 0.628E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.295036 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.224932 s ] [ CPU TIME: 1750.715046 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.295036 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.225443 s ] [ CPU TIME: 1750.751970 s ] <<<<< .. + +* Energy of state 1 -153.7092397367709 +* S^2 of state 1 0.7234425986934289E-10 +* Saved determinants 1027 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.336806 s ] [ CPU TIME: 1757.810554 s ] <<<<< .. + +* Number of generators 1027 + +.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.337088 s ] [ CPU TIME: 1757.831709 s ] <<<<< .. + +* Number of selectors 1027 +* Number of comb teeth 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7092397367709 + +.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.349731 s ] [ CPU TIME: 1758.734370 s ] <<<<< .. + +* Number of generators 1027 + +.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.350011 s ] [ CPU TIME: 1758.755629 s ] <<<<< .. + +* Number of selectors 1027 +* Number of comb teeth 40 +* pt2_n_tasks_max 1 +* Number of tasks 1027 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1994990665465593E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1758707112 0.227E-03 1.4118263171 0.1804171441 2.5964 +========== ================= =========== =============== =============== ================= + n_d = 1027 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.293819 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.460627 s ] [ CPU TIME: 1970.970352 s ] <<<<< .. + +* Number of generators 1027 + +.. >>>>> [ RES MEM : 3.293819 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.460890 s ] [ CPU TIME: 1970.987402 s ] <<<<< .. + +* Number of selectors 1027 +* Number of comb teeth 40 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2097997463477197 + +Summary at N_det = 1027 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70923974 +# PT2 -0.46660199 0.00007009 +# rPT2 -0.39527733 0.00005938 +# +# E+PT2 -154.17584173 0.00007009 +# E+rPT2 -154.10451706 0.00005938 +# ============ ============================= + + N_det = 1027 + N_states = 1 + N_sop = 296 + + * State 1 + < S^2 > = 7.234425986934289E-011 + E = -153.709239736771 + Variance = 1.41105767282700 + PT norm = 0.424784754154931 + PT2 = -0.466601993650310 + rPT2 = -0.395277327575526 + E+PT2 = -154.175841730421 +/- 7.009185512480909E-005 + E+rPT2 = -154.104517064346 +/- 5.937763137658000E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.012378551023 + Vee = 149.336749883879 + Vecp = 0.000000000000000E+000 + T = 153.516569323328 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4161 -154.18496004 + -0.4333 -154.18686687 + -0.4456 -154.19105858 + -0.4543 -154.19278442 + -0.4614 -154.19133301 + -0.4645 -154.19882685 + -0.4674 -154.20504181 + =========== =================== + +* Number of unique alpha determinants 662 +* Number of unique beta determinants 662 + +.. >>>>> [ RES MEM : 3.294098 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.513407 s ] [ CPU TIME: 1974.363267 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2059 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4810880869626999E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7092595817 0.000015 0.170E-01 + 2 -153.7434054872 0.000005 0.653E-03 + 3 -153.7436562396 0.000003 0.918E-04 + 4 -153.7436976223 0.000001 0.202E-05 + 5 -153.7436998510 0.000000 0.384E-07 + 6 -153.7436999034 0.000000 0.103E-08 + 7 -153.7436999049 0.000000 0.219E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.296032 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.548983 s ] [ CPU TIME: 1976.740078 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.550283 s ] [ CPU TIME: 1976.828714 s ] <<<<< .. + +* Energy of state 1 -153.7436999048625 +* S^2 of state 1 0.1068849690486197E-10 +* Saved determinants 2059 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.679458 s ] [ CPU TIME: 1984.364493 s ] <<<<< .. + +* Number of generators 2056 + +.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.679765 s ] [ CPU TIME: 1984.386799 s ] <<<<< .. + +* Number of selectors 2056 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7436999048625 + +.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.691031 s ] [ CPU TIME: 1985.181560 s ] <<<<< .. + +* Number of generators 2056 + +.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.691308 s ] [ CPU TIME: 1985.202033 s ] <<<<< .. + +* Number of selectors 2056 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* Number of tasks 2056 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3112727075815201E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1668172660 0.288E-03 1.3295714647 0.1566439346 4.6966 +========== ================= =========== =============== =============== ================= + n_d = 2059 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.289665 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.938788 s ] [ CPU TIME: 2346.274748 s ] <<<<< .. + +* Number of generators 2056 + +.. >>>>> [ RES MEM : 3.289665 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.939076 s ] [ CPU TIME: 2346.292228 s ] <<<<< .. + +* Number of selectors 2056 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2758972145818328 + +Summary at N_det = 2059 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74369990 +# PT2 -0.42318799 0.00006125 +# rPT2 -0.36587923 0.00005296 +# +# E+PT2 -154.16688790 0.00006125 +# E+rPT2 -154.10957914 0.00005296 +# ============ ============================= + + N_det = 2059 + N_states = 1 + N_sop = 546 + + * State 1 + < S^2 > = 1.068849690486197E-011 + E = -153.743699904862 + Variance = 1.33040091842256 + PT norm = 0.395768865695847 + PT2 = -0.423187992140563 + rPT2 = -0.365879232176617 + E+PT2 = -154.166887897003 +/- 6.125031854169279E-005 + E+rPT2 = -154.109579137039 +/- 5.295570747471524E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.104481839446 + Vee = 149.331886210078 + Vecp = 0.000000000000000E+000 + T = 153.579076117461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3953 -154.17258006 + -0.4161 -154.17711402 + -0.4333 -154.18020023 + -0.4456 -154.18369795 + -0.4543 -154.18574617 + -0.4614 -154.18576063 + -0.4645 -154.19065457 + =========== =================== + +* Number of unique alpha determinants 1148 +* Number of unique beta determinants 1148 + +.. >>>>> [ RES MEM : 3.290176 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.013774 s ] [ CPU TIME: 2350.979617 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4119 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8978579193353653E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7437050035 0.000003 0.204E-01 + 2 -153.7881871636 0.000004 0.880E-03 + 3 -153.7885556350 0.000002 0.919E-04 + 4 -153.7886137388 0.000000 0.367E-05 + 5 -153.7886181408 0.000000 0.884E-07 + 6 -153.7886182737 0.000000 0.300E-08 + 7 -153.7886182781 0.000000 0.749E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.284428 GB ] [ VIRT MEM : 9.119656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.080468 s ] [ CPU TIME: 2355.739688 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.080918 s ] [ CPU TIME: 2355.772523 s ] <<<<< .. + +* Energy of state 1 -153.7886182780561 +* S^2 of state 1 0.2394627480055890E-10 +* Saved determinants 4119 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.223017 s ] [ CPU TIME: 2362.659528 s ] <<<<< .. + +* Number of generators 4119 + +.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.223311 s ] [ CPU TIME: 2362.681487 s ] <<<<< .. + +* Number of selectors 4119 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7886182780561 + +.. >>>>> [ RES MEM : 3.283707 GB ] [ VIRT MEM : 9.118916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.233047 s ] [ CPU TIME: 2363.378079 s ] <<<<< .. + +* Number of generators 4119 + +.. >>>>> [ RES MEM : 3.283707 GB ] [ VIRT MEM : 9.118916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.233382 s ] [ CPU TIME: 2363.402716 s ] <<<<< .. + +* Number of selectors 4119 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 4119 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5343853358179331E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1585072245 0.718E-04 1.2214149608 0.1297728371 8.3067 +========== ================= =========== =============== =============== ================= + n_d = 4119 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.206512 GB ] [ VIRT MEM : 9.038074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.061872 s ] [ CPU TIME: 2977.781027 s ] <<<<< .. + +* Number of generators 4119 + +.. >>>>> [ RES MEM : 3.206512 GB ] [ VIRT MEM : 9.038074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.062166 s ] [ CPU TIME: 2977.800367 s ] <<<<< .. + +* Number of selectors 4119 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3601819649996860 + +Summary at N_det = 4119 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78861828 +# PT2 -0.36993101 0.00007151 +# rPT2 -0.32743104 0.00006330 +# +# E+PT2 -154.15854929 0.00007151 +# E+rPT2 -154.11604932 0.00006330 +# ============ ============================= + + N_det = 4119 + N_states = 1 + N_sop = 1021 + + * State 1 + < S^2 > = 2.394627480055890E-011 + E = -153.788618278056 + Variance = 1.22129952442132 + PT norm = 0.360275245616747 + PT2 = -0.369931014519533 + rPT2 = -0.327431037945788 + E+PT2 = -154.158549292576 +/- 7.151066096375301E-005 + E+rPT2 = -154.116049316002 +/- 6.329507130934174E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.072586181244 + Vee = 149.238613882992 + Vecp = 0.000000000000000E+000 + T = 153.595534413151 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3659 -154.17115041 + -0.3953 -154.17169571 + -0.4161 -154.17395991 + -0.4333 -154.17612686 + -0.4456 -154.17860835 + -0.4543 -154.18033524 + -0.4614 -154.18083598 + =========== =================== + +* Number of unique alpha determinants 1940 +* Number of unique beta determinants 1940 + +.. >>>>> [ RES MEM : 3.205841 GB ] [ VIRT MEM : 9.036964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.148386 s ] [ CPU TIME: 2983.531327 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1678355410695076E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7886257268 0.000005 0.229E-01 + 2 -153.8422844366 0.000004 0.106E-02 + 3 -153.8427713218 0.000002 0.800E-04 + 4 -153.8428380902 0.000000 0.292E-05 + 5 -153.8428414967 0.000000 0.956E-07 + 6 -153.8428416289 0.000000 0.344E-08 + 7 -153.8428416338 0.000000 0.148E-09 + 8 -153.8428416340 0.000000 0.434E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.203953 GB ] [ VIRT MEM : 9.032509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.293625 s ] [ CPU TIME: 2993.947297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.294310 s ] [ CPU TIME: 2993.997189 s ] <<<<< .. + +* Energy of state 1 -153.8428416339793 +* S^2 of state 1 0.2680832734206401E-11 +* Saved determinants 8240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.556877 s ] [ CPU TIME: 3006.012286 s ] <<<<< .. + +* Number of generators 8231 + +.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.557176 s ] [ CPU TIME: 3006.034545 s ] <<<<< .. + +* Number of selectors 8231 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8428416339793 + +.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.565772 s ] [ CPU TIME: 3006.649857 s ] <<<<< .. + +* Number of generators 8231 + +.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.566064 s ] [ CPU TIME: 3006.671503 s ] <<<<< .. + +* Number of selectors 8231 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 +* Number of tasks 8231 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9807094696909190E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1524721042 0.131E-02 1.0866007004 0.1017084468 16.1714 + 34 -154.1521115838 0.134E-03 1.0850317455 0.1016378022 17.8174 + 40 -154.1521611475 0.127E-03 1.0854021148 0.1016423116 19.1016 +========== ================= =========== =============== =============== ================= + n_d = 8240 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.268379 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.998205 s ] [ CPU TIME: 4376.045963 s ] <<<<< .. + +* Number of generators 8231 + +.. >>>>> [ RES MEM : 3.268379 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.998569 s ] [ CPU TIME: 4376.072831 s ] <<<<< .. + +* Number of selectors 8231 +* Number of comb teeth 88 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4593403039030453 + +Summary at N_det = 8240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.84284163 +# PT2 -0.30931951 0.00012710 +# rPT2 -0.28078035 0.00011537 +# +# E+PT2 -154.15216115 0.00012710 +# E+rPT2 -154.12362198 0.00011537 +# ============ ============================= + + N_det = 8240 + N_states = 1 + N_sop = 1911 + + * State 1 + < S^2 > = 2.680832734206401E-012 + E = -153.842841633979 + Variance = 1.08540211475730 + PT norm = 0.318813913671630 + PT2 = -0.309319513557620 + rPT2 = -0.280780349769097 + E+PT2 = -154.152161147537 +/- 1.271012579637047E-004 + E+rPT2 = -154.123621983748 +/- 1.153743430431632E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.041462813584 + Vee = 149.131787626648 + Vecp = 0.000000000000000E+000 + T = 153.617013945912 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3274 -154.16920022 + -0.3659 -154.16996695 + -0.3953 -154.17054002 + -0.4161 -154.17191203 + -0.4333 -154.17338542 + -0.4456 -154.17509847 + -0.4543 -154.17641323 + =========== =================== + +* Number of unique alpha determinants 3368 +* Number of unique beta determinants 3368 + +.. >>>>> [ RES MEM : 3.269421 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.099258 s ] [ CPU TIME: 4383.123274 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16482 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3193265572190285E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8428609940 0.000011 0.237E-01 + 2 -153.9032552367 0.000003 0.108E-02 + 3 -153.9038185572 0.000001 0.772E-04 + 4 -153.9038922070 0.000000 0.294E-05 + 5 -153.9038959182 0.000000 0.970E-07 + 6 -153.9038960760 0.000000 0.257E-08 + 7 -153.9038960804 0.000000 0.689E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.284740 GB ] [ VIRT MEM : 9.110439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.538151 s ] [ CPU TIME: 4414.170595 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.540433 s ] [ CPU TIME: 4414.332695 s ] <<<<< .. + +* Energy of state 1 -153.9038960803735 +* S^2 of state 1 0.1339412987403557E-10 +* Saved determinants 16482 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.920847 s ] [ CPU TIME: 4430.640753 s ] <<<<< .. + +* Number of generators 16468 + +.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.921171 s ] [ CPU TIME: 4430.664651 s ] <<<<< .. + +* Number of selectors 16468 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9038960803735 + +.. >>>>> [ RES MEM : 3.279324 GB ] [ VIRT MEM : 9.095253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.931475 s ] [ CPU TIME: 4431.393376 s ] <<<<< .. + +* Number of generators 16468 + +.. >>>>> [ RES MEM : 3.279324 GB ] [ VIRT MEM : 9.095253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.931813 s ] [ CPU TIME: 4431.417547 s ] <<<<< .. + +* Number of selectors 16468 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 16867 +* Number of fragmented tasks 399 +* Number of threads for PT2 72 +* Memory (Gb) 0.1873723058402538 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1505732030 0.151E-02 0.9334047231 0.0748907890 16.0743 + 22 -154.1498775395 0.274E-03 0.9288846971 0.0747949772 17.7664 + 25 -154.1498690862 0.249E-03 0.9288139102 0.0747983952 18.9787 +========== ================= =========== =============== =============== ================= + n_d = 16482 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.438145 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.898555 s ] [ CPU TIME: 5847.468231 s ] <<<<< .. + +* Number of generators 16468 + +.. >>>>> [ RES MEM : 3.438145 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.898889 s ] [ CPU TIME: 5847.492531 s ] <<<<< .. + +* Number of selectors 16468 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5668671294820696 + +Summary at N_det = 16482 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.90389608 +# PT2 -0.24604759 0.00025108 +# rPT2 -0.22892141 0.00023361 +# +# E+PT2 -154.14994367 0.00025108 +# E+rPT2 -154.13281749 0.00023361 +# ============ ============================= + + N_det = 16482 + N_states = 1 + N_sop = 3613 + + * State 1 + < S^2 > = 1.339412987403557E-011 + E = -153.903896080374 + Variance = 0.929223876607668 + PT norm = 0.273518723053732 + PT2 = -0.246047589527171 + rPT2 = -0.228921408515788 + E+PT2 = -154.149943669901 +/- 2.510849392084532E-004 + E+rPT2 = -154.132817488889 +/- 2.336081326834242E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.088837362184 + Vee = 149.065584860642 + Vecp = 0.000000000000000E+000 + T = 153.669536814124 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2808 -154.17340929 + -0.3274 -154.17169818 + -0.3659 -154.17136170 + -0.3953 -154.17138487 + -0.4161 -154.17203235 + -0.4333 -154.17287612 + -0.4456 -154.17394732 + =========== =================== + +* Number of unique alpha determinants 5979 +* Number of unique beta determinants 5979 + +.. >>>>> [ RES MEM : 3.440392 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.125841 s ] [ CPU TIME: 5863.495923 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 32965 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6150576472282410E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9039016076 0.000003 0.225E-01 + 2 -153.9683190388 0.000003 0.110E-02 + 3 -153.9689632691 0.000000 0.763E-04 + 4 -153.9690473920 0.000000 0.208E-05 + 5 -153.9690509368 0.000000 0.107E-06 + 6 -153.9690510972 0.000000 0.380E-08 + 7 -153.9690511038 0.000000 0.122E-09 + 8 -153.9690511040 0.000000 0.539E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.469936 GB ] [ VIRT MEM : 9.271809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.261195 s ] [ CPU TIME: 5944.758476 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.456860 GB ] [ VIRT MEM : 9.249294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.263216 s ] [ CPU TIME: 5944.904184 s ] <<<<< .. + +* Energy of state 1 -153.9690511039916 +* S^2 of state 1 0.1150161520159056E-11 +* Saved determinants 32965 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.446323 GB ] [ VIRT MEM : 9.238216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.870410 s ] [ CPU TIME: 5970.021996 s ] <<<<< .. + +* Number of generators 32946 + +.. >>>>> [ RES MEM : 3.446323 GB ] [ VIRT MEM : 9.238216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.870802 s ] [ CPU TIME: 5970.050200 s ] <<<<< .. + +* Number of selectors 32946 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9690511039916 + +.. >>>>> [ RES MEM : 3.448963 GB ] [ VIRT MEM : 9.238251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.886394 s ] [ CPU TIME: 5971.153919 s ] <<<<< .. + +* Number of generators 32946 + +.. >>>>> [ RES MEM : 3.448963 GB ] [ VIRT MEM : 9.238251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.886766 s ] [ CPU TIME: 5971.180569 s ] <<<<< .. + +* Number of selectors 32946 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 42082 +* Number of fragmented tasks 7986 +* Number of threads for PT2 72 +* Memory (Gb) 0.3659636133164167 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1518003011 0.174E-02 0.7569212322 0.0506648714 16.7774 + 10 -154.1524388827 0.575E-03 0.7586556779 0.0509634440 18.1752 + 15 -154.1524047901 0.384E-03 0.7576525731 0.0509723143 19.5785 + 18 -154.1525752864 0.343E-03 0.7581533964 0.0510331430 24.2220 + 20 -154.1524349726 0.305E-03 0.7576533967 0.0509842983 25.8461 +========== ================= =========== =============== =============== ================= + n_d = 32965 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.707638 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.671197 s ] [ CPU TIME: 7876.353278 s ] <<<<< .. + +* Number of generators 32946 + +.. >>>>> [ RES MEM : 3.707638 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.671547 s ] [ CPU TIME: 7876.379189 s ] <<<<< .. + +* Number of selectors 32946 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6763805701820501 + +Summary at N_det = 32965 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.96905110 +# PT2 -0.18341876 0.00026882 +# rPT2 -0.17452138 0.00025578 +# +# E+PT2 -154.15246987 0.00026882 +# E+rPT2 -154.14357248 0.00025578 +# ============ ============================= + + N_det = 32965 + N_states = 1 + N_sop = 6940 + + * State 1 + < S^2 > = 1.150161520159056E-012 + E = -153.969051103992 + Variance = 0.757967283369569 + PT norm = 0.225791114351042 + PT2 = -0.183418761661304 + rPT2 = -0.174521377818032 + E+PT2 = -154.152469865653 +/- 2.688224983844004E-004 + E+rPT2 = -154.143572481810 +/- 2.557823004669704E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.184038849691 + Vee = 149.020992705393 + Vecp = 0.000000000000000E+000 + T = 153.744175433262 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2289 -154.17807570 + -0.2808 -154.17617761 + -0.3274 -154.17453612 + -0.3659 -154.17375617 + -0.3953 -154.17340131 + -0.4161 -154.17356239 + -0.4333 -154.17394601 + =========== =================== + +* Number of unique alpha determinants 11095 +* Number of unique beta determinants 11095 + +.. >>>>> [ RES MEM : 3.711952 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.199034 s ] [ CPU TIME: 7914.076900 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 65932 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1203401684761047 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9690526711 0.000001 0.187E-01 + 2 -154.0268158817 0.000002 0.807E-03 + 3 -154.0273632817 0.000000 0.619E-04 + 4 -154.0274340122 0.000000 0.134E-05 + 5 -154.0274365521 0.000000 0.677E-07 + 6 -154.0274366659 0.000000 0.339E-08 + 7 -154.0274366716 0.000000 0.129E-09 + 8 -154.0274366719 0.000000 0.508E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.767933 GB ] [ VIRT MEM : 9.542564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.989595 s ] [ CPU TIME: 8186.303895 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.741631 GB ] [ VIRT MEM : 9.497635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.993490 s ] [ CPU TIME: 8186.584353 s ] <<<<< .. + +* Energy of state 1 -154.0274366718600 +* S^2 of state 1 0.3120708697363047E-12 +* Saved determinants 65932 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.717510 GB ] [ VIRT MEM : 9.467846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.005283 s ] [ CPU TIME: 8225.913653 s ] <<<<< .. + +* Number of generators 65863 + +.. >>>>> [ RES MEM : 3.717510 GB ] [ VIRT MEM : 9.467846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.005756 s ] [ CPU TIME: 8225.947651 s ] <<<<< .. + +* Number of selectors 65863 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.0274366718600 + +.. >>>>> [ RES MEM : 3.725319 GB ] [ VIRT MEM : 9.475719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.032017 s ] [ CPU TIME: 8227.806929 s ] <<<<< .. + +* Number of generators 65863 + +.. >>>>> [ RES MEM : 3.725319 GB ] [ VIRT MEM : 9.475719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.032442 s ] [ CPU TIME: 8227.837677 s ] <<<<< .. + +* Number of selectors 65863 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 82870 +* Number of fragmented tasks 12967 +* Number of threads for PT2 72 +* Memory (Gb) 0.7231191993132233 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1561372267 0.835E-03 0.5867167014 0.0322094086 21.5904 + 8 -154.1565448197 0.519E-03 0.5920542030 0.0321796798 23.4195 + 11 -154.1565107087 0.378E-03 0.5918209092 0.0321806506 26.8154 + 14 -154.1566118081 0.361E-03 0.5918091321 0.0322192415 28.6375 + 17 -154.1568021882 0.321E-03 0.5925301601 0.0322760460 30.1681 + 18 -154.1568400873 0.305E-03 0.5923855646 0.0322924938 35.0796 + 20 -154.1568736110 0.314E-03 0.5925504062 0.0322958974 36.5757 + 24 -154.1567597180 0.283E-03 0.5920009766 0.0322675742 38.1124 + 25 -154.1568041140 0.275E-03 0.5920249510 0.0322814278 39.2809 + 27 -154.1567018406 0.264E-03 0.5913092555 0.0322667471 41.7123 + 28 -154.1566918758 0.260E-03 0.5914619661 0.0322580673 42.7555 + 29 -154.1566330122 0.258E-03 0.5908893846 0.0322547462 46.0678 + 32 -154.1565895157 0.238E-03 0.5905913386 0.0322496346 48.1433 + 34 -154.1567432976 0.243E-03 0.5915534510 0.0322738508 51.1600 +========== ================= =========== =============== =============== ================= + n_d = 65932 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.436878 GB ] [ VIRT MEM : 10.113060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.459095 s ] [ CPU TIME: 11890.968105 s ] <<<<< .. + +* Number of generators 65863 + +.. >>>>> [ RES MEM : 4.436878 GB ] [ VIRT MEM : 10.113060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.459491 s ] [ CPU TIME: 11890.997155 s ] <<<<< .. + +* Number of selectors 65863 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7715862297185623 + +Summary at N_det = 65932 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.02743667 +# PT2 -0.12930663 0.00024296 +# rPT2 -0.12526388 0.00023537 +# +# E+PT2 -154.15674330 0.00024296 +# E+rPT2 -154.15270055 0.00023537 +# ============ ============================= + + N_det = 65932 + N_states = 1 + N_sop = 13488 + + * State 1 + < S^2 > = 3.120708697363047E-013 + E = -154.027436671860 + Variance = 0.591553451020775 + PT norm = 0.179649243825551 + PT2 = -0.129306625765000 + rPT2 = -0.125263878053193 + E+PT2 = -154.156743297625 +/- 2.429629652892700E-004 + E+rPT2 = -154.152700549913 +/- 2.353667731671274E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.287634456736 + Vee = 148.997790132065 + Vecp = 0.000000000000000E+000 + T = 153.812588045766 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1745 -154.17591361 + -0.2289 -154.17685278 + -0.2808 -154.17625017 + -0.3274 -154.17531026 + -0.3659 -154.17471747 + -0.3953 -154.17438017 + -0.4161 -154.17439580 + =========== =================== + +* Number of unique beta determinants 21466 +* Number of unique alpha determinants 21466 + +.. >>>>> [ RES MEM : 4.434673 GB ] [ VIRT MEM : 10.102928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.287834 s ] [ CPU TIME: 12022.034225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 131865 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2384182773530483 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0274388351 0.000001 0.122E-01 + 2 -154.0674668101 0.000001 0.384E-03 + 3 -154.0678367753 0.000000 0.540E-04 + 4 -154.0678818335 0.000000 0.148E-05 + 5 -154.0678841432 0.000000 0.890E-07 + 6 -154.0678842781 0.000000 0.330E-08 + 7 -154.0678842848 0.000000 0.153E-09 + 8 -154.0678842851 0.000000 0.560E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.546638 GB ] [ VIRT MEM : 10.266609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.437989 s ] [ CPU TIME: 13035.839167 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.434685 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.462903 s ] [ CPU TIME: 13037.629428 s ] <<<<< .. + +* Energy of state 1 -154.0678842851019 +* S^2 of state 1 0.5320886360142379E-12 +* Saved determinants 131865 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.438278 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.505868 s ] [ CPU TIME: 13103.686847 s ] <<<<< .. + +* Number of generators 131691 + +.. >>>>> [ RES MEM : 4.438278 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.506447 s ] [ CPU TIME: 13103.729873 s ] <<<<< .. + +* Number of selectors 131691 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* PT2 Energy denominator -154.0678842851019 + +.. >>>>> [ RES MEM : 4.444931 GB ] [ VIRT MEM : 10.125351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.555550 s ] [ CPU TIME: 13107.254785 s ] <<<<< .. + +* Number of generators 131691 + +.. >>>>> [ RES MEM : 4.444931 GB ] [ VIRT MEM : 10.125351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.556146 s ] [ CPU TIME: 13107.298224 s ] <<<<< .. + +* Number of selectors 131691 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 179290 +* Number of fragmented tasks 18272 +* Number of threads for PT2 72 +* Memory (Gb) 1.437456181533635 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1615451829 0.141E-02 0.4770760108 0.0206097459 21.6326 + 4 -154.1619121528 0.103E-02 0.4796612852 0.0206324200 23.6201 + 5 -154.1614598576 0.971E-03 0.4781048269 0.0205148105 26.3425 + 6 -154.1617246811 0.830E-03 0.4791439420 0.0205965836 27.8551 + 7 -154.1619966495 0.751E-03 0.4806455414 0.0206392496 36.3306 + 10 -154.1615618428 0.488E-03 0.4794532332 0.0205148434 39.0311 + 12 -154.1616183162 0.409E-03 0.4786436692 0.0205489131 43.4351 + 13 -154.1615105603 0.391E-03 0.4776627093 0.0205344133 44.4481 + 14 -154.1614533513 0.366E-03 0.4768800040 0.0205357662 47.6741 + 17 -154.1613401247 0.310E-03 0.4758386713 0.0205301750 50.1281 + 18 -154.1613175708 0.292E-03 0.4759143802 0.0205228480 52.9401 + 19 -154.1613958079 0.302E-03 0.4760981953 0.0205484439 60.2703 + 23 -154.1611912684 0.314E-03 0.4743382355 0.0205281373 63.8901 + 25 -154.1612645649 0.302E-03 0.4753163104 0.0205234966 66.4851 + 27 -154.1612757722 0.288E-03 0.4748403635 0.0205443800 71.5111 + 28 -154.1613355191 0.284E-03 0.4753552649 0.0205510823 73.8223 + 30 -154.1612415964 0.253E-03 0.4744635477 0.0205463377 77.7367 + 32 -154.1613143729 0.258E-03 0.4745976478 0.0205679150 84.8661 + 35 -154.1614235295 0.236E-03 0.4753245953 0.0205855898 89.6816 + 38 -154.1614819453 0.208E-03 0.4752599993 0.0206067623 90.8161 + 40 -154.1615204940 0.205E-03 0.4754864984 0.0206144016 93.2281 + 41 -154.1615057133 0.201E-03 0.4754179471 0.0206097756 96.6652 + 42 -154.1614919087 0.196E-03 0.4754492409 0.0206038538 98.2511 + 43 -154.1614742253 0.193E-03 0.4752630184 0.0206048460 100.0621 + 45 -154.1614837414 0.187E-03 0.4753490062 0.0206069135 102.7904 + 47 -154.1614977408 0.200E-03 0.4752531135 0.0206167919 106.0501 + 49 -154.1614424536 0.196E-03 0.4747705818 0.0206111456 108.5358 + 50 -154.1614612794 0.193E-03 0.4749241101 0.0206145648 110.2882 + 52 -154.1614445384 0.195E-03 0.4748736228 0.0206098502 113.7079 +========== ================= =========== =============== =============== ================= + n_d = 131865 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.075268 GB ] [ VIRT MEM : 10.568100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.787373 s ] [ CPU TIME: 21321.794920 s ] <<<<< .. + +* Number of generators 131691 + +.. >>>>> [ RES MEM : 5.075268 GB ] [ VIRT MEM : 10.568100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.787996 s ] [ CPU TIME: 21321.840293 s ] <<<<< .. + +* Number of selectors 131691 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8349052096433183 + +Summary at N_det = 131865 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06788429 +# PT2 -0.09356025 0.00019529 +# rPT2 -0.09167093 0.00019135 +# +# E+PT2 -154.16144454 0.00019529 +# E+rPT2 -154.15955521 0.00019135 +# ============ ============================= + + N_det = 131865 + N_states = 1 + N_sop = 26494 + + * State 1 + < S^2 > = 5.320886360142379E-013 + E = -154.067884285102 + Variance = 0.474873622844390 + PT norm = 0.143561311654854 + PT2 = -9.356025327890022E-002 + rPT2 = -9.167092916082835E-002 + E+PT2 = -154.161444538381 +/- 1.952931459124274E-004 + E+rPT2 = -154.159555214263 +/- 1.913494621606681E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.327948378391 + Vee = 148.969018151452 + Vecp = 0.000000000000000E+000 + T = 153.841226334793 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1253 -154.17826073 + -0.1745 -154.17704135 + -0.2289 -154.17719746 + -0.2808 -154.17673660 + -0.3274 -154.17603528 + -0.3659 -154.17553959 + -0.3953 -154.17522597 + =========== =================== + +* Number of unique beta determinants 44205 +* Number of unique alpha determinants 44205 + +.. >>>>> [ RES MEM : 5.128677 GB ] [ VIRT MEM : 10.622841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313.007938 s ] [ CPU TIME: 21695.333923 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 263778 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4805362746119499 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0678843482 0.000000 0.492E-02 + 2 -154.0842575172 0.000001 0.285E-03 + 3 -154.0846071113 0.000000 0.391E-04 + 4 -154.0846904526 0.000000 0.875E-05 + 5 -154.0847035131 0.000000 0.181E-05 + 6 -154.0847051085 0.000000 0.378E-07 + 7 -154.0847051837 0.000000 0.159E-08 + 8 -154.0847051871 0.000000 0.110E-09 + 9 -154.0847051873 0.000000 0.703E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.427719 GB ] [ VIRT MEM : 10.951893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 357.169733 s ] [ CPU TIME: 24847.137746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.310005 GB ] [ VIRT MEM : 10.774639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 357.223906 s ] [ CPU TIME: 24851.030314 s ] <<<<< .. + +* Energy of state 1 -154.0847051872687 +* S^2 of state 1 0.4034634250812206E-12 +* Saved determinants 263778 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.196808 GB ] [ VIRT MEM : 10.656471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.894577 s ] [ CPU TIME: 24938.752446 s ] <<<<< .. + +* Number of generators 262463 + +.. >>>>> [ RES MEM : 5.196808 GB ] [ VIRT MEM : 10.656471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.895483 s ] [ CPU TIME: 24938.817751 s ] <<<<< .. + +* Number of selectors 262463 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* PT2 Energy denominator -154.0847051872687 + +.. >>>>> [ RES MEM : 5.225758 GB ] [ VIRT MEM : 10.688705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.999443 s ] [ CPU TIME: 24946.283656 s ] <<<<< .. + +* Number of generators 262463 + +.. >>>>> [ RES MEM : 5.225758 GB ] [ VIRT MEM : 10.688705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.000327 s ] [ CPU TIME: 24946.347739 s ] <<<<< .. + +* Number of selectors 262463 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 371317 +* Number of fragmented tasks 21235 +* Number of threads for PT2 72 +* Memory (Gb) 2.866577185727656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1650307739 0.178E-02 0.4317386096 0.0163275123 39.3558 + 4 -154.1653252622 0.124E-02 0.4341919090 0.0163350365 43.9045 + 5 -154.1647222013 0.116E-02 0.4298766275 0.0162355606 46.6902 + 6 -154.1645136386 0.963E-03 0.4281696565 0.0162178204 52.2928 + 7 -154.1644070561 0.814E-03 0.4286322611 0.0161579060 61.1888 + 8 -154.1644439001 0.664E-03 0.4286308464 0.0161833840 65.1638 + 9 -154.1647015492 0.641E-03 0.4294309340 0.0162469874 71.4357 + 10 -154.1652453418 0.800E-03 0.4328710986 0.0163372975 72.6452 + 12 -154.1650198395 0.707E-03 0.4325453699 0.0162664286 78.4582 + 13 -154.1648909462 0.662E-03 0.4323426538 0.0162226362 79.5309 + 14 -154.1650537804 0.634E-03 0.4326959931 0.0162765825 84.1518 + 15 -154.1651763307 0.603E-03 0.4340770797 0.0162765429 88.1518 + 16 -154.1652950642 0.576E-03 0.4342800611 0.0163097301 90.1408 + 17 -154.1652308967 0.521E-03 0.4337709442 0.0163044320 92.1555 + 18 -154.1651660022 0.495E-03 0.4335771182 0.0162827114 97.4138 + 19 -154.1650946085 0.473E-03 0.4331402474 0.0162747137 101.7429 + 20 -154.1651877474 0.448E-03 0.4335604143 0.0162942854 106.5828 + 23 -154.1651346881 0.434E-03 0.4327260899 0.0163052524 112.1158 + 24 -154.1650553404 0.423E-03 0.4326583294 0.0162769441 118.3958 + 27 -154.1651075681 0.420E-03 0.4330651495 0.0162805809 124.2368 + 28 -154.1651872719 0.413E-03 0.4335230084 0.0162969984 129.5662 + 30 -154.1651294152 0.400E-03 0.4336450157 0.0162669042 133.2676 + 31 -154.1650458921 0.395E-03 0.4330192924 0.0162526158 137.5378 + 32 -154.1650760548 0.384E-03 0.4330902716 0.0162603051 140.7148 + 33 -154.1650795127 0.372E-03 0.4330030139 0.0162638389 144.6378 + 34 -154.1650428070 0.377E-03 0.4330122089 0.0162476180 149.7948 + 36 -154.1650557634 0.358E-03 0.4328407463 0.0162574067 152.8334 + 38 -154.1650005763 0.342E-03 0.4325591214 0.0162489189 157.9488 + 39 -154.1650012913 0.333E-03 0.4326360018 0.0162475605 160.2279 + 41 -154.1649519883 0.324E-03 0.4322372961 0.0162465528 164.0612 + 42 -154.1649026487 0.320E-03 0.4319609887 0.0162362985 170.3848 + 43 -154.1647685607 0.340E-03 0.4308694039 0.0162223352 172.3852 + 45 -154.1647546962 0.324E-03 0.4308686679 0.0162185301 177.5949 + 47 -154.1647570897 0.311E-03 0.4312845483 0.0162054294 179.1179 + 48 -154.1647781194 0.305E-03 0.4313086760 0.0162123720 185.4980 + 50 -154.1648799802 0.302E-03 0.4320689586 0.0162291796 187.5532 + 52 -154.1648564722 0.296E-03 0.4319009340 0.0162268550 193.0947 + 53 -154.1649311293 0.300E-03 0.4323393619 0.0162406468 196.9168 + 54 -154.1649182108 0.295E-03 0.4321414966 0.0162411227 198.3078 + 56 -154.1650222297 0.275E-03 0.4327290457 0.0162642423 200.5085 + 58 -154.1649450171 0.273E-03 0.4322615276 0.0162510378 201.8538 + 62 -154.1649386350 0.260E-03 0.4318989179 0.0162611281 207.7890 + 63 -154.1649622095 0.257E-03 0.4319911444 0.0162654720 213.5148 + 65 -154.1648409076 0.265E-03 0.4312254367 0.0162446842 217.8288 + 71 -154.1648966388 0.247E-03 0.4316093031 0.0162519008 221.0558 + 73 -154.1648838731 0.247E-03 0.4315811861 0.0162480482 222.6728 + 74 -154.1649258092 0.247E-03 0.4318974478 0.0162529278 224.2108 + 75 -154.1648607373 0.243E-03 0.4317414047 0.0162345256 230.6711 + 76 -154.1648971754 0.242E-03 0.4319149275 0.0162442586 235.7398 + 77 -154.1648783705 0.240E-03 0.4317004254 0.0162435728 239.4750 + 78 -154.1648760772 0.237E-03 0.4316976980 0.0162424845 242.1661 + 81 -154.1648753597 0.234E-03 0.4315960779 0.0162469130 245.9728 + 85 -154.1648254169 0.223E-03 0.4311149608 0.0162447697 247.5318 + 86 -154.1648034793 0.221E-03 0.4309663362 0.0162429243 255.7715 + 89 -154.1648202555 0.215E-03 0.4309193462 0.0162503344 261.5449 + 91 -154.1648186860 0.210E-03 0.4309401033 0.0162495825 265.1428 + 92 -154.1647985992 0.209E-03 0.4308580145 0.0162445747 268.9718 + 97 -154.1648446877 0.189E-03 0.4311490404 0.0162520359 271.4039 + 98 -154.1648751944 0.190E-03 0.4313708565 0.0162559001 272.8441 + 100 -154.1648884277 0.186E-03 0.4314808646 0.0162579597 277.9718 + 103 -154.1648528225 0.182E-03 0.4312646793 0.0162517675 281.8378 + 104 -154.1648468650 0.181E-03 0.4311955826 0.0162518981 287.1246 + 109 -154.1648705619 0.163E-03 0.4313367786 0.0162546589 288.7209 + 112 -154.1648879838 0.160E-03 0.4314016183 0.0162593558 293.8278 + 113 -154.1648951666 0.159E-03 0.4314576695 0.0162600256 294.9348 + 114 -154.1649039010 0.158E-03 0.4315544412 0.0162605038 302.8973 + 118 -154.1648883170 0.156E-03 0.4314533092 0.0162587495 304.8659 + 119 -154.1649113671 0.156E-03 0.4315584066 0.0162636638 308.3727 + 120 -154.1649350856 0.157E-03 0.4317714218 0.0162653043 311.7739 +========== ================= =========== =============== =============== ================= + n_d = 263778 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.931335 GB ] [ VIRT MEM : 11.053169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.436599 s ] [ CPU TIME: 47411.533349 s ] <<<<< .. + +* Number of generators 262463 + +.. >>>>> [ RES MEM : 5.931335 GB ] [ VIRT MEM : 11.053169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.437503 s ] [ CPU TIME: 47411.597859 s ] <<<<< .. + +* Number of selectors 262463 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8589065846411873 + +Summary at N_det = 263778 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08470519 +# PT2 -0.08020056 0.00015033 +# rPT2 -0.07891780 0.00014793 +# +# E+PT2 -154.16490575 0.00015033 +# E+rPT2 -154.16362299 0.00014793 +# ============ ============================= + + N_det = 263778 + N_states = 1 + N_sop = 49389 + + * State 1 + < S^2 > = 4.034634250812206E-013 + E = -154.084705187269 + Variance = 0.431733845807975 + PT norm = 0.127492512181246 + PT2 = -8.020056167423030E-002 + rPT2 = -7.891780479084028E-002 + E+PT2 = -154.164905748943 +/- 1.503344305656703E-004 + E+rPT2 = -154.163622992060 +/- 1.479299271358571E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.333544723940 + Vee = 148.947716966889 + Vecp = 0.000000000000000E+000 + T = 153.851302962738 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0917 -154.18879487 + -0.1253 -154.18123280 + -0.1745 -154.17894682 + -0.2289 -154.17848618 + -0.2808 -154.17787259 + -0.3274 -154.17716882 + -0.3659 -154.17666318 + =========== =================== + +* Number of unique beta determinants 85155 +* Number of unique alpha determinants 85155 + +.. >>>>> [ RES MEM : 6.028423 GB ] [ VIRT MEM : 11.146023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.824322 s ] [ CPU TIME: 48156.047996 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 527560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9513375014066696 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0847052044 0.000000 0.135E-02 + 2 -154.0894344595 0.000000 0.174E-03 + 3 -154.0896152332 0.000000 0.449E-04 + 4 -154.0896960012 0.000000 0.145E-04 + 5 -154.0897164026 0.000000 0.122E-05 + 6 -154.0897182002 0.000000 0.876E-07 + 7 -154.0897183802 0.000000 0.563E-08 + 8 -154.0897183921 0.000000 0.678E-09 + 9 -154.0897183933 0.000000 0.577E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.478344 GB ] [ VIRT MEM : 11.717243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.944008 s ] [ CPU TIME: 54306.226001 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.006798 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 773.002073 s ] [ CPU TIME: 54310.396738 s ] <<<<< .. + +* Energy of state 1 -154.0897183932865 +* S^2 of state 1 0.1662810446867313E-11 +* Saved determinants 527560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.009586 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 779.729187 s ] [ CPU TIME: 54429.406499 s ] <<<<< .. + +* Number of generators 520110 + +.. >>>>> [ RES MEM : 6.009586 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 779.730653 s ] [ CPU TIME: 54429.512494 s ] <<<<< .. + +* Number of selectors 520110 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* PT2 Energy denominator -154.0897183932865 + +.. >>>>> [ RES MEM : 6.083900 GB ] [ VIRT MEM : 11.201473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 779.983982 s ] [ CPU TIME: 54447.698423 s ] <<<<< .. + +* Number of generators 520110 + +.. >>>>> [ RES MEM : 6.083900 GB ] [ VIRT MEM : 11.201473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 779.985429 s ] [ CPU TIME: 54447.803046 s ] <<<<< .. + +* Number of selectors 520110 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* Number of tasks 703440 +* Number of fragmented tasks 22183 +* Number of threads for PT2 72 +* Memory (Gb) 5.724238305166364 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1660863491 0.797E-03 0.4180409264 0.0150453114 69.9757 + 4 -154.1662937781 0.581E-03 0.4195112367 0.0150912480 75.5717 + 5 -154.1659272088 0.584E-03 0.4165091903 0.0150627751 98.2097 + 7 -154.1663054497 0.471E-03 0.4186093373 0.0151597086 100.0598 + 8 -154.1662837400 0.494E-03 0.4185484613 0.0151566188 104.4627 + 9 -154.1661353913 0.460E-03 0.4178726409 0.0151190490 113.7171 + 11 -154.1661305530 0.370E-03 0.4175537811 0.0151402661 120.2571 + 12 -154.1661102908 0.412E-03 0.4169269487 0.0151511936 140.6647 + 15 -154.1666904491 0.632E-03 0.4203114633 0.0152627905 153.6129 + 18 -154.1670221710 0.584E-03 0.4227215348 0.0153000482 159.0683 + 20 -154.1671515619 0.532E-03 0.4232913394 0.0153255128 162.3669 + 21 -154.1672598483 0.518E-03 0.4240243915 0.0153430601 166.8607 + 22 -154.1671665143 0.502E-03 0.4242802657 0.0153013378 175.7527 + 24 -154.1671255990 0.492E-03 0.4242948005 0.0152856326 185.4229 + 25 -154.1671211917 0.472E-03 0.4246538333 0.0152743453 191.1537 + 26 -154.1670377598 0.461E-03 0.4243701274 0.0152541167 196.2738 + 27 -154.1670436501 0.444E-03 0.4245952713 0.0152500943 199.4218 + 28 -154.1670821429 0.429E-03 0.4248967480 0.0152547637 206.1777 + 29 -154.1671637951 0.422E-03 0.4254643338 0.0152660882 213.8221 + 30 -154.1672882844 0.396E-03 0.4263090858 0.0152868214 220.9338 + 31 -154.1672527513 0.384E-03 0.4262701784 0.0152763425 227.4470 + 32 -154.1672209108 0.373E-03 0.4257907607 0.0152800595 235.3717 + 35 -154.1670234870 0.376E-03 0.4249613690 0.0152331590 242.2470 + 38 -154.1670999306 0.346E-03 0.4254603884 0.0152463405 246.3661 + 39 -154.1670394665 0.343E-03 0.4250035238 0.0152396054 252.7168 + 40 -154.1670262373 0.334E-03 0.4248377151 0.0152390167 267.7458 + 41 -154.1670153262 0.326E-03 0.4246598218 0.0152404515 269.1827 + 43 -154.1669942594 0.312E-03 0.4242232236 0.0152447259 280.4337 + 47 -154.1668762744 0.290E-03 0.4231955140 0.0152388017 286.1888 + 49 -154.1668464221 0.292E-03 0.4230904079 0.0152313888 308.6687 + 55 -154.1669004104 0.280E-03 0.4237997262 0.0152281025 314.1357 + 58 -154.1669416856 0.271E-03 0.4239788713 0.0152376429 326.0727 + 62 -154.1669008662 0.254E-03 0.4236664380 0.0152325033 331.3098 + 63 -154.1669027104 0.250E-03 0.4236215234 0.0152342705 337.3217 + 69 -154.1668336515 0.231E-03 0.4227903003 0.0152357459 351.0837 + 73 -154.1667913735 0.225E-03 0.4225385462 0.0152257708 358.6467 + 74 -154.1667663748 0.223E-03 0.4224279215 0.0152200157 364.0157 + 76 -154.1668356002 0.218E-03 0.4229911295 0.0152266043 367.3844 + 77 -154.1668752006 0.219E-03 0.4233511403 0.0152308251 374.7737 + 78 -154.1668576982 0.217E-03 0.4231833569 0.0152292536 380.3487 + 80 -154.1668232158 0.214E-03 0.4232147988 0.0152162229 388.2168 + 85 -154.1668284614 0.204E-03 0.4233745578 0.0152105997 393.7649 + 86 -154.1668750644 0.211E-03 0.4235403983 0.0152231755 395.6189 + 89 -154.1668541921 0.205E-03 0.4232530900 0.0152232930 403.8629 + 91 -154.1668118733 0.203E-03 0.4231191226 0.0152110059 415.1129 + 93 -154.1668241861 0.200E-03 0.4231290018 0.0152157588 428.6308 + 100 -154.1668871646 0.194E-03 0.4238097009 0.0152196824 435.0634 + 103 -154.1668466386 0.191E-03 0.4235331938 0.0152130207 439.3597 + 104 -154.1668244032 0.191E-03 0.4234754665 0.0152072110 442.6858 + 105 -154.1668074885 0.190E-03 0.4234089375 0.0152031393 446.5597 + 110 -154.1668601394 0.191E-03 0.4237979352 0.0152126418 453.7281 + 111 -154.1668472871 0.189E-03 0.4236959319 0.0152111186 457.8107 + 113 -154.1668080966 0.188E-03 0.4235164729 0.0152023921 459.3807 + 114 -154.1667828261 0.188E-03 0.4233556924 0.0151979226 463.0447 + 115 -154.1668144365 0.189E-03 0.4235706205 0.0152031295 472.3927 + 122 -154.1667896255 0.183E-03 0.4234359850 0.0151991118 481.1478 + 123 -154.1667800988 0.182E-03 0.4233814922 0.0151972838 484.7487 + 124 -154.1667508796 0.176E-03 0.4233185387 0.0151876857 488.8167 + 125 -154.1667513911 0.175E-03 0.4233239401 0.0151878837 494.0947 + 126 -154.1667571687 0.173E-03 0.4233723955 0.0151882897 498.9987 + 128 -154.1667688986 0.171E-03 0.4233941893 0.0151916195 500.2677 + 131 -154.1667612896 0.168E-03 0.4232988337 0.0151920999 507.4467 + 134 -154.1667392522 0.165E-03 0.4230493440 0.0151915757 510.4367 + 137 -154.1666939807 0.162E-03 0.4227390810 0.0151848523 513.6167 + 138 -154.1667050938 0.162E-03 0.4228211849 0.0151865535 525.7869 + 141 -154.1667102761 0.160E-03 0.4228692773 0.0151867845 530.9377 + 144 -154.1667008371 0.158E-03 0.4228414634 0.0151836304 533.7847 + 145 -154.1666979248 0.157E-03 0.4227817982 0.0151845844 536.6287 + 147 -154.1666109646 0.149E-03 0.4222537840 0.0151708754 543.5349 + 148 -154.1666128205 0.148E-03 0.4223184523 0.0151695272 545.8046 + 151 -154.1665907283 0.146E-03 0.4221529900 0.0151661323 553.2827 + 152 -154.1665977843 0.145E-03 0.4222763938 0.0151655131 554.6147 + 153 -154.1665936078 0.144E-03 0.4222220723 0.0151655123 559.2387 + 155 -154.1665949266 0.143E-03 0.4222946183 0.0151639250 562.1307 + 156 -154.1666022372 0.142E-03 0.4224028557 0.0151642887 567.1351 + 159 -154.1665923023 0.135E-03 0.4225191695 0.0151543168 578.4111 + 163 -154.1665821846 0.132E-03 0.4224898855 0.0151515231 582.4904 +========== ================= =========== =============== =============== ================= + n_d = 527560 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.454403 GB ] [ VIRT MEM : 11.199711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1364.528989 s ] [ CPU TIME: 96188.254888 s ] <<<<< .. + +* Number of generators 520110 + +.. >>>>> [ RES MEM : 6.454403 GB ] [ VIRT MEM : 11.199711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1364.530442 s ] [ CPU TIME: 96188.357037 s ] <<<<< .. + +* Number of selectors 520110 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8650800664987665 + +Summary at N_det = 527560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08971839 +# PT2 -0.07685509 0.00013157 +# rPT2 -0.07570812 0.00012960 +# +# E+PT2 -154.16657348 0.00013157 +# E+rPT2 -154.16542651 0.00012960 +# ============ ============================= + + N_det = 527560 + N_states = 1 + N_sop = 79341 + + * State 1 + < S^2 > = 1.662810446867313E-012 + E = -154.089718393287 + Variance = 0.422446812824961 + PT norm = 0.123084736325027 + PT2 = -7.685508808488575E-002 + rPT2 = -7.570812122912740E-002 + E+PT2 = -154.166573481371 +/- 1.315679187687905E-004 + E+rPT2 = -154.165426514516 +/- 1.296044307829041E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.336667120304 + Vee = 148.938202325361 + Vecp = 0.000000000000000E+000 + T = 153.858926794611 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0789 -154.20796694 + -0.0917 -154.19192409 + -0.1253 -154.18322496 + -0.1745 -154.18040129 + -0.2289 -154.17961489 + -0.2808 -154.17889295 + -0.3274 -154.17816979 + =========== =================== + +* Number of unique beta determinants 159442 +* Number of unique alpha determinants 159442 + +.. >>>>> [ RES MEM : 6.731293 GB ] [ VIRT MEM : 11.678806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1386.110624 s ] [ CPU TIME: 97719.523089 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1055165 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.870504345744848 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0897184115 0.000000 0.695E-03 + 2 -154.0923554677 0.000000 0.908E-04 + 3 -154.0924452916 0.000000 0.242E-04 + 4 -154.0924892205 0.000000 0.783E-05 + 5 -154.0925025522 0.000000 0.616E-06 + 6 -154.0925037613 0.000000 0.865E-07 + 7 -154.0925039209 0.000000 0.644E-08 + 8 -154.0925039356 0.000000 0.602E-09 + 9 -154.0925039368 0.000000 0.541E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.279701 GB ] [ VIRT MEM : 12.434578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.530193 s ] [ CPU TIME: 110525.353787 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.336292 GB ] [ VIRT MEM : 11.253902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.638749 s ] [ CPU TIME: 110530.206834 s ] <<<<< .. + +* Energy of state 1 -154.0925039368318 +* S^2 of state 1 0.2986001545262640E-11 +* Saved determinants 1055165 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.334557 GB ] [ VIRT MEM : 11.252556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1583.452204 s ] [ CPU TIME: 110753.497148 s ] <<<<< .. + +* Number of generators 1032382 + +.. >>>>> [ RES MEM : 6.334557 GB ] [ VIRT MEM : 11.252556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1583.454777 s ] [ CPU TIME: 110753.679827 s ] <<<<< .. + +* Number of selectors 1032382 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* PT2 Energy denominator -154.0925039368318 + +.. >>>>> [ RES MEM : 6.472851 GB ] [ VIRT MEM : 11.394085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.167162 s ] [ CPU TIME: 110804.133993 s ] <<<<< .. + +* Number of generators 1032382 + +.. >>>>> [ RES MEM : 6.472851 GB ] [ VIRT MEM : 11.394085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.169722 s ] [ CPU TIME: 110804.315471 s ] <<<<< .. + +* Number of selectors 1032382 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1336785 +* Number of fragmented tasks 22647 +* Number of threads for PT2 72 +* Memory (Gb) 11.43988486059010 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1671467709 0.875E-03 0.4124351634 0.0146223986 132.4412 + 4 -154.1673967187 0.648E-03 0.4151533637 0.0146087018 135.5872 + 5 -154.1676100056 0.610E-03 0.4195741081 0.0145439433 161.0602 + 6 -154.1669184386 0.879E-03 0.4163954009 0.0143957408 167.4742 + 7 -154.1670195560 0.784E-03 0.4168450619 0.0144183939 180.6282 + 8 -154.1673405007 0.753E-03 0.4181024355 0.0144849833 196.3102 + 9 -154.1674986055 0.680E-03 0.4189413673 0.0145182041 224.2965 + 12 -154.1679341028 0.584E-03 0.4208575378 0.0146291649 228.2092 + 13 -154.1674762576 0.711E-03 0.4171059206 0.0145832954 244.2422 + 15 -154.1674473814 0.623E-03 0.4169734948 0.0145777145 255.8453 + 17 -154.1674035140 0.548E-03 0.4169782984 0.0145670337 277.6532 + 18 -154.1674646376 0.508E-03 0.4182012578 0.0145549174 278.7702 + 19 -154.1673922891 0.486E-03 0.4176150674 0.0145458004 298.8244 + 20 -154.1673257986 0.466E-03 0.4174284647 0.0145258138 326.0082 + 23 -154.1672282741 0.429E-03 0.4176171952 0.0144862385 327.5772 + 25 -154.1674060744 0.413E-03 0.4187434354 0.0145148599 342.7102 + 26 -154.1673721056 0.398E-03 0.4183243996 0.0145175638 351.5822 + 27 -154.1673896518 0.383E-03 0.4183611877 0.0145238491 371.3202 + 28 -154.1675151768 0.366E-03 0.4186143400 0.0145600136 375.3812 + 29 -154.1675963630 0.362E-03 0.4189178156 0.0145764908 389.6959 + 30 -154.1676105646 0.350E-03 0.4189892619 0.0145780722 391.4694 + 31 -154.1675089715 0.354E-03 0.4182072622 0.0145638881 400.4302 + 32 -154.1675009119 0.343E-03 0.4181619174 0.0145627531 414.4734 + 34 -154.1676600929 0.343E-03 0.4190659035 0.0145957921 423.1382 + 35 -154.1676003476 0.338E-03 0.4186112835 0.0145871132 436.2293 + 37 -154.1677852819 0.349E-03 0.4198336016 0.0146201779 457.0362 + 39 -154.1677355254 0.365E-03 0.4191707606 0.0146246213 460.9072 + 42 -154.1677675746 0.344E-03 0.4195591853 0.0146239763 479.6163 + 43 -154.1677585743 0.336E-03 0.4194203277 0.0146243641 505.4402 + 47 -154.1677718840 0.326E-03 0.4192185952 0.0146343100 525.8208 + 50 -154.1677202858 0.315E-03 0.4191369848 0.0146145216 530.4742 + 51 -154.1676961771 0.309E-03 0.4189109455 0.0146139683 545.6382 + 52 -154.1676956496 0.303E-03 0.4188663993 0.0146136453 548.3025 + 55 -154.1677144782 0.273E-03 0.4187251511 0.0146230925 574.9737 + 60 -154.1676996997 0.257E-03 0.4183417277 0.0146280811 575.9792 + 62 -154.1677555607 0.258E-03 0.4188527076 0.0146317869 577.8102 + 63 -154.1677878269 0.256E-03 0.4190283391 0.0146383576 584.5052 + 67 -154.1678055726 0.247E-03 0.4191555850 0.0146393838 616.8812 + 71 -154.1677890609 0.233E-03 0.4187407440 0.0146441495 653.6882 + 74 -154.1678569016 0.228E-03 0.4188815222 0.0146628370 663.7982 + 80 -154.1677800606 0.218E-03 0.4184533729 0.0146490026 675.4762 + 82 -154.1677255746 0.216E-03 0.4181498785 0.0146370954 685.2032 + 83 -154.1676830218 0.206E-03 0.4177281580 0.0146350811 691.9282 + 86 -154.1677024852 0.200E-03 0.4180041805 0.0146347097 696.8512 + 87 -154.1676913815 0.198E-03 0.4179523606 0.0146322449 708.3762 + 89 -154.1676612396 0.195E-03 0.4177276331 0.0146275760 710.6563 + 90 -154.1676684986 0.193E-03 0.4177520256 0.0146281298 734.0402 + 95 -154.1676826256 0.179E-03 0.4179394363 0.0146240764 741.1724 + 97 -154.1676966621 0.176E-03 0.4180752675 0.0146245920 747.8102 + 100 -154.1676676021 0.175E-03 0.4178927871 0.0146191690 760.9273 + 103 -154.1676262929 0.172E-03 0.4176228289 0.0146118913 771.0082 + 104 -154.1676567496 0.173E-03 0.4178938806 0.0146142575 814.8922 + 118 -154.1676029820 0.158E-03 0.4175181204 0.0146060158 822.2312 + 120 -154.1676646883 0.155E-03 0.4179318649 0.0146160160 836.0712 + 122 -154.1676794807 0.154E-03 0.4180989403 0.0146161162 842.8729 + 123 -154.1676827283 0.152E-03 0.4181585568 0.0146156024 864.9202 + 125 -154.1676841286 0.150E-03 0.4181085266 0.0146181015 897.5892 + 126 -154.1676745453 0.149E-03 0.4180366765 0.0146168228 901.9322 + 136 -154.1676598643 0.143E-03 0.4180120120 0.0146114201 921.7933 + 143 -154.1676409543 0.135E-03 0.4178829764 0.0146088840 934.9438 + 146 -154.1676507555 0.133E-03 0.4179197945 0.0146108365 940.2732 + 147 -154.1676396003 0.132E-03 0.4178226642 0.0146097167 957.7930 + 151 -154.1676185388 0.131E-03 0.4175954220 0.0146090365 959.0675 +========== ================= =========== =============== =============== ================= + n_d = 1055165 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.160606 GB ] [ VIRT MEM : 11.772392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.607698 s ] [ CPU TIME: 179428.891881 s ] <<<<< .. + +* Number of generators 1032382 + +.. >>>>> [ RES MEM : 7.160606 GB ] [ VIRT MEM : 11.772392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.610266 s ] [ CPU TIME: 179429.077879 s ] <<<<< .. + +* Number of selectors 1032382 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8683379228458348 + +Summary at N_det = 1055165 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09250394 +# PT2 -0.07510649 0.00013004 +# rPT2 -0.07402520 0.00012817 +# +# E+PT2 -154.16761043 0.00013004 +# E+rPT2 -154.16652914 0.00012817 +# ============ ============================= + + N_det = 1055165 + N_states = 1 + N_sop = 120107 + + * State 1 + < S^2 > = 2.986001545262640E-012 + E = -154.092503936832 + Variance = 0.417562778308065 + PT norm = 0.120859623905386 + PT2 = -7.510649179665668E-002 + rPT2 = -7.402520206575430E-002 + E+PT2 = -154.167610428628 +/- 1.300434792092715E-004 + E+rPT2 = -154.166529138898 +/- 1.281712751523905E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.339329078568 + Vee = 148.932060387008 + Vecp = 0.000000000000000E+000 + T = 153.864945147684 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0757 -154.21502938 + -0.0789 -154.21014160 + -0.0917 -154.19415984 + -0.1253 -154.18467964 + -0.1745 -154.18150465 + -0.2289 -154.18051648 + -0.2808 -154.17972321 + =========== =================== + +* Number of unique beta determinants 294044 +* Number of unique alpha determinants 294044 + +.. >>>>> [ RES MEM : 6.449459 GB ] [ VIRT MEM : 11.511341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2602.005960 s ] [ CPU TIME: 183273.045181 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2110389 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.667581144720316 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0925039417 0.000000 0.513E-03 + 2 -154.0945654335 0.000000 0.424E-04 + 3 -154.0946066178 0.000000 0.104E-04 + 4 -154.0946241235 0.000000 0.321E-05 + 5 -154.0946307448 0.000000 0.274E-06 + 6 -154.0946313828 0.000000 0.539E-07 + 7 -154.0946314762 0.000000 0.511E-08 + 8 -154.0946314880 0.000000 0.565E-09 + 9 -154.0946314892 0.000000 0.538E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.009541 GB ] [ VIRT MEM : 13.542679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3077.173597 s ] [ CPU TIME: 216266.737567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.122860 GB ] [ VIRT MEM : 11.182804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3077.405184 s ] [ CPU TIME: 216273.536004 s ] <<<<< .. + +* Energy of state 1 -154.0946314891647 +* S^2 of state 1 0.1020665462893855E-11 +* Saved determinants 2110389 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.982178 GB ] [ VIRT MEM : 11.043262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3104.568630 s ] [ CPU TIME: 216657.146183 s ] <<<<< .. + +* Number of generators 2055267 + +.. >>>>> [ RES MEM : 5.982178 GB ] [ VIRT MEM : 11.043262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3104.573594 s ] [ CPU TIME: 216657.503217 s ] <<<<< .. + +* Number of selectors 2055267 +* Number of comb teeth 100 +* pt2_n_tasks_max 206 +* PT2 Energy denominator -154.0946314891647 + +.. >>>>> [ RES MEM : 6.252575 GB ] [ VIRT MEM : 11.317661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3105.795329 s ] [ CPU TIME: 216736.783804 s ] <<<<< .. + +* Number of generators 2055267 + +.. >>>>> [ RES MEM : 6.252575 GB ] [ VIRT MEM : 11.317661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3105.800258 s ] [ CPU TIME: 216737.138478 s ] <<<<< .. + +* Number of selectors 2055267 +* Number of comb teeth 100 +* pt2_n_tasks_max 206 +* Number of tasks 2559225 +* Number of fragmented tasks 23022 +* Number of threads for PT2 72 +* Memory (Gb) 22.87128428775817 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1664985166 0.158E-02 0.3991816989 0.0139978224 205.7799 + 4 -154.1666492835 0.107E-02 0.3988259305 0.0140508055 257.1198 + 5 -154.1667209417 0.819E-03 0.4007815150 0.0140016115 279.0347 + 6 -154.1667078149 0.659E-03 0.4003222867 0.0140041996 325.3908 + 7 -154.1670301637 0.647E-03 0.4021836341 0.0140612015 365.0497 + 9 -154.1672084149 0.558E-03 0.4044720004 0.0140568792 417.0963 + 11 -154.1678135465 0.647E-03 0.4084846352 0.0141548131 475.0818 + 12 -154.1681424185 0.679E-03 0.4104924817 0.0142201080 490.4894 + 13 -154.1676795270 0.720E-03 0.4073605160 0.0141492946 493.1347 + 14 -154.1678615355 0.691E-03 0.4090940712 0.0141675208 520.2227 + 15 -154.1679675874 0.651E-03 0.4098114181 0.0141834870 546.2868 + 17 -154.1680082866 0.579E-03 0.4101210243 0.0141913637 561.0487 + 18 -154.1678995945 0.556E-03 0.4088715598 0.0141897341 572.7413 + 20 -154.1677647381 0.494E-03 0.4081787970 0.0141584714 651.8121 + 24 -154.1677689491 0.492E-03 0.4073627108 0.0141831308 720.3548 + 29 -154.1676969624 0.439E-03 0.4068748135 0.0141727862 779.1357 + 30 -154.1677756102 0.432E-03 0.4077365128 0.0141741046 795.5838 + 31 -154.1677166574 0.422E-03 0.4074982365 0.0141625583 812.6151 + 32 -154.1677356985 0.408E-03 0.4076660128 0.0141654608 844.7908 + 34 -154.1679136545 0.417E-03 0.4082849672 0.0142159458 851.3149 + 35 -154.1679742060 0.410E-03 0.4085100390 0.0142293063 884.3778 + 36 -154.1679470856 0.399E-03 0.4080669625 0.0142336045 889.0409 + 37 -154.1680571617 0.404E-03 0.4089794802 0.0142480868 899.2558 + 39 -154.1681520767 0.377E-03 0.4095241330 0.0142666926 911.3879 + 40 -154.1681541996 0.367E-03 0.4093591821 0.0142722224 940.6909 + 43 -154.1681763065 0.358E-03 0.4094416122 0.0142722396 1014.2566 + 47 -154.1682102622 0.330E-03 0.4098645563 0.0142667064 1061.1558 + 49 -154.1683117151 0.331E-03 0.4109720595 0.0142687182 1063.4899 + 52 -154.1682980833 0.317E-03 0.4106750270 0.0142702695 1089.5570 + 53 -154.1683458134 0.311E-03 0.4109940648 0.0142788944 1106.8718 + 54 -154.1683331917 0.305E-03 0.4108137555 0.0142780047 1136.9564 + 61 -154.1683548396 0.296E-03 0.4108394236 0.0142829330 1139.8269 + 62 -154.1684093579 0.296E-03 0.4110959617 0.0142943197 1178.8024 + 64 -154.1684796710 0.276E-03 0.4114762120 0.0143070044 1196.8549 + 67 -154.1684190412 0.266E-03 0.4109739274 0.0142999381 1204.6120 + 68 -154.1683887968 0.264E-03 0.4109418121 0.0142899421 1218.0615 + 69 -154.1683819706 0.261E-03 0.4109670824 0.0142873689 1233.8463 + 70 -154.1684106342 0.258E-03 0.4111095331 0.0142930001 1243.2885 + 71 -154.1683846291 0.265E-03 0.4109620846 0.0142898948 1308.7768 + 76 -154.1684180576 0.253E-03 0.4111247055 0.0142964508 1315.7058 + 79 -154.1684703450 0.249E-03 0.4114686176 0.0143054712 1346.4978 + 84 -154.1684693547 0.229E-03 0.4115535283 0.0143033612 1385.2179 + 86 -154.1684326772 0.225E-03 0.4112678794 0.0142999122 1395.7210 + 89 -154.1683960807 0.219E-03 0.4110336013 0.0142935705 1495.7898 + 100 -154.1683784675 0.209E-03 0.4115756841 0.0142705511 1501.3419 + 104 -154.1683932156 0.207E-03 0.4116034370 0.0142736898 1529.4791 + 105 -154.1684216939 0.212E-03 0.4119148421 0.0142735764 1537.9999 + 106 -154.1684159631 0.210E-03 0.4118549261 0.0142732289 1542.0109 + 109 -154.1684187266 0.204E-03 0.4117656049 0.0142773548 1545.1832 + 110 -154.1684163130 0.203E-03 0.4117897267 0.0142761294 1552.7282 + 111 -154.1684050839 0.201E-03 0.4116526554 0.0142766707 1565.2009 + 113 -154.1683988238 0.198E-03 0.4116182452 0.0142748975 1598.3355 + 114 -154.1684292497 0.198E-03 0.4117683964 0.0142812749 1607.3098 + 118 -154.1683614539 0.191E-03 0.4115200100 0.0142640317 1628.3697 + 122 -154.1682967818 0.189E-03 0.4111756766 0.0142534623 1653.1889 + 123 -154.1682989476 0.187E-03 0.4113044004 0.0142501970 1689.4010 + 125 -154.1682696503 0.185E-03 0.4111967812 0.0142433725 1715.9958 + 128 -154.1683338357 0.185E-03 0.4117835075 0.0142480276 1729.5829 + 132 -154.1683940397 0.174E-03 0.4121422185 0.0142564977 1730.6016 + 136 -154.1683845129 0.171E-03 0.4119973941 0.0142565702 1772.1809 + 140 -154.1683699043 0.166E-03 0.4118624948 0.0142557306 1775.2629 + 141 -154.1683843219 0.166E-03 0.4119443611 0.0142580826 1826.4645 + 146 -154.1683385690 0.154E-03 0.4117659520 0.0142471479 1839.3053 + 147 -154.1683159047 0.155E-03 0.4116697842 0.0142423402 1858.7938 + 149 -154.1682905326 0.154E-03 0.4115210060 0.0142385398 1899.5969 + 150 -154.1682654415 0.155E-03 0.4113667734 0.0142344300 1912.4039 + 154 -154.1682734301 0.153E-03 0.4114659587 0.0142334287 1945.5570 + 163 -154.1682575084 0.148E-03 0.4112112130 0.0142349437 2025.3193 + 171 -154.1681634207 0.147E-03 0.4105692322 0.0142226031 2037.1600 + 172 -154.1681629161 0.146E-03 0.4105974379 0.0142220042 2063.7968 + 173 -154.1681727848 0.146E-03 0.4106562516 0.0142239846 2072.3167 + 175 -154.1681870398 0.145E-03 0.4107724996 0.0142263566 2085.0100 + 181 -154.1681842696 0.139E-03 0.4107539853 0.0142253502 2112.8824 + 190 -154.1681590479 0.135E-03 0.4106094063 0.0142211034 2117.2250 + 191 -154.1681154857 0.129E-03 0.4102625470 0.0142160984 2141.7149 + 194 -154.1681104571 0.127E-03 0.4101740986 0.0142166617 2155.3397 + 196 -154.1681107938 0.126E-03 0.4102017782 0.0142159989 2162.2923 +========== ================= =========== =============== =============== ================= + n_d = 2110389 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.197266 GB ] [ VIRT MEM : 12.480396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.533095 s ] [ CPU TIME: 370589.436838 s ] <<<<< .. + +* Number of generators 2055267 + +.. >>>>> [ RES MEM : 8.197266 GB ] [ VIRT MEM : 12.480396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5276.538006 s ] [ CPU TIME: 370589.785029 s ] <<<<< .. + +* Number of selectors 2055267 +* Number of comb teeth 100 +* pt2_n_tasks_max 206 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8712670495334487 + +Summary at N_det = 2110389 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09463149 +# PT2 -0.07347930 0.00012603 +# rPT2 -0.07244936 0.00012427 +# +# E+PT2 -154.16811079 0.00012603 +# E+rPT2 -154.16708085 0.00012427 +# ============ ============================= + + N_det = 2110389 + N_states = 1 + N_sop = 178838 + + * State 1 + < S^2 > = 1.020665462893855E-012 + E = -154.094631489165 + Variance = 0.410201778224264 + PT norm = 0.119230864056690 + PT2 = -7.347930461097596E-002 + rPT2 = -7.244936452146669E-002 + E+PT2 = -154.168110793776 +/- 1.260320057166644E-004 + E+rPT2 = -154.167080853686 +/- 1.242654482358051E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.341829712550 + Vee = 148.927550889303 + Vecp = 0.000000000000000E+000 + T = 153.869827727038 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0740 -154.19244602 + -0.0757 -154.20406679 + -0.0789 -154.20696968 + -0.0917 -154.19505165 + -0.1253 -154.18557286 + -0.1745 -154.18223835 + -0.2289 -154.18114256 + =========== =================== + +* Number of unique beta determinants 536880 +* Number of unique alpha determinants 536880 + +.. >>>>> [ RES MEM : 7.964054 GB ] [ VIRT MEM : 13.118645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5435.358992 s ] [ CPU TIME: 381654.839903 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4220787 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.183773268014193 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0946314913 0.000000 0.434E-03 + 2 -154.0964555187 0.000000 0.255E-04 + 3 -154.0964791563 0.000000 0.493E-05 + 4 -154.0964865501 0.000000 0.102E-05 + 5 -154.0964890386 0.000000 0.143E-06 + 6 -154.0964893767 0.000000 0.306E-07 + 7 -154.0964894282 0.000000 0.317E-08 + 8 -154.0964894355 0.000000 0.436E-09 + 9 -154.0964894364 0.000000 0.368E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.280823 GB ] [ VIRT MEM : 17.346260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6827.898283 s ] [ CPU TIME: 478291.583795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.381512 GB ] [ VIRT MEM : 12.502007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6828.329205 s ] [ CPU TIME: 478298.516159 s ] <<<<< .. + +* Energy of state 1 -154.0964894363614 +* S^2 of state 1 0.1332071301447756E-11 +* Saved determinants 4220787 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.133152 GB ] [ VIRT MEM : 12.295620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6882.984484 s ] [ CPU TIME: 478996.716363 s ] <<<<< .. + +* Number of generators 4104707 + +.. >>>>> [ RES MEM : 7.133152 GB ] [ VIRT MEM : 12.295620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6882.993733 s ] [ CPU TIME: 478997.380599 s ] <<<<< .. + +* Number of selectors 4104707 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.0964894363614 + +.. >>>>> [ RES MEM : 7.993088 GB ] [ VIRT MEM : 13.143139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6885.607194 s ] [ CPU TIME: 479136.276580 s ] <<<<< .. + +* Number of generators 4104707 + +.. >>>>> [ RES MEM : 7.993088 GB ] [ VIRT MEM : 13.143139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6885.616403 s ] [ CPU TIME: 479136.938511 s ] <<<<< .. + +* Number of selectors 4104707 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4903845 +* Number of fragmented tasks 23186 +* Number of threads for PT2 72 +* Memory (Gb) 27.77721729833633 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1660215295 0.724E-03 0.3868315500 0.0135479671 453.6618 + 4 -154.1673820302 0.157E-02 0.3944201687 0.0137847005 501.6304 + 5 -154.1678627308 0.124E-02 0.3987630116 0.0137893598 679.5264 + 7 -154.1683215808 0.947E-03 0.4024571052 0.0138413763 725.8481 + 8 -154.1681654324 0.843E-03 0.4007489323 0.0138250163 818.3849 + 9 -154.1682208310 0.742E-03 0.4015867974 0.0138092195 868.1883 + 10 -154.1679916851 0.702E-03 0.4003796736 0.0137551512 891.4562 + 11 -154.1682167902 0.681E-03 0.4015889859 0.0138017896 957.9324 + 12 -154.1683387531 0.633E-03 0.4028612313 0.0138122933 975.5914 + 13 -154.1680886211 0.635E-03 0.4008651932 0.0137862351 1099.6985 + 14 -154.1682414375 0.607E-03 0.4022737876 0.0138020364 1107.2774 + 15 -154.1684084918 0.589E-03 0.4034228923 0.0138288678 1184.0145 + 18 -154.1684147672 0.562E-03 0.4030671895 0.0138379777 1208.9934 + 19 -154.1683968539 0.531E-03 0.4032386511 0.0138320558 1302.2665 + 20 -154.1683715059 0.482E-03 0.4029895283 0.0138335229 1375.1466 + 22 -154.1686250939 0.471E-03 0.4041865857 0.0138831426 1454.7205 + 23 -154.1685634965 0.454E-03 0.4039363512 0.0138712746 1478.5132 + 24 -154.1686741505 0.449E-03 0.4050104126 0.0138820704 1492.8375 + 25 -154.1685962872 0.437E-03 0.4044564774 0.0138704522 1547.2980 + 26 -154.1684803420 0.424E-03 0.4038127105 0.0138531787 1568.6754 + 27 -154.1685118704 0.410E-03 0.4040963950 0.0138572495 1620.8318 + 28 -154.1684931909 0.395E-03 0.4039994823 0.0138499493 1666.6060 + 29 -154.1685017949 0.381E-03 0.4040118002 0.0138570513 1722.5194 + 30 -154.1685954200 0.380E-03 0.4045095171 0.0138747141 1789.5484 + 32 -154.1684771467 0.365E-03 0.4037746677 0.0138538812 1831.5224 + 33 -154.1684510692 0.355E-03 0.4034701099 0.0138507537 1872.4514 + 34 -154.1683922096 0.349E-03 0.4030103140 0.0138462755 1943.7078 + 35 -154.1684383780 0.342E-03 0.4037244582 0.0138404850 1976.5938 + 36 -154.1685947716 0.331E-03 0.4044100373 0.0138773976 2029.6175 + 39 -154.1686015653 0.309E-03 0.4047739382 0.0138732955 2043.6044 + 40 -154.1687170982 0.322E-03 0.4055320313 0.0138922354 2093.6674 + 41 -154.1687100891 0.320E-03 0.4055042559 0.0138895107 2155.2529 + 42 -154.1687080890 0.312E-03 0.4054603045 0.0138901153 2213.9214 + 43 -154.1687605374 0.309E-03 0.4061280398 0.0138908568 2290.8159 + 45 -154.1688258632 0.305E-03 0.4063486886 0.0139078262 2317.4124 + 47 -154.1688283243 0.289E-03 0.4063568747 0.0139103075 2338.9885 + 48 -154.1689068358 0.293E-03 0.4070019509 0.0139197819 2385.3817 + 50 -154.1689444210 0.279E-03 0.4075007003 0.0139156958 2434.5895 + 52 -154.1688937086 0.270E-03 0.4071927625 0.0139063389 2533.8383 + 55 -154.1690066416 0.279E-03 0.4078246201 0.0139249302 2540.5435 + 56 -154.1689761777 0.275E-03 0.4076995613 0.0139193818 2548.9794 + 58 -154.1688620872 0.259E-03 0.4070370876 0.0138997403 2604.7814 + 59 -154.1688680582 0.255E-03 0.4070033861 0.0139025516 2625.0004 + 61 -154.1688752374 0.246E-03 0.4070438656 0.0139032306 2634.3994 + 62 -154.1688485230 0.244E-03 0.4068393598 0.0138984006 2688.3898 + 63 -154.1688311013 0.241E-03 0.4066664716 0.0138976159 2689.7395 + 64 -154.1688429432 0.237E-03 0.4069683609 0.0138935403 2716.6287 + 67 -154.1688935219 0.248E-03 0.4073626084 0.0139016008 2724.3755 + 68 -154.1689864602 0.262E-03 0.4080693505 0.0139147649 2790.5969 + 69 -154.1689897466 0.258E-03 0.4081626821 0.0139125370 2794.5335 + 71 -154.1689503445 0.255E-03 0.4078276602 0.0139083353 2848.1714 + 74 -154.1688867773 0.251E-03 0.4073381206 0.0139001712 2930.4234 + 77 -154.1688946918 0.241E-03 0.4074952712 0.0139003679 2985.7584 + 78 -154.1689629121 0.238E-03 0.4080110237 0.0139102191 3014.8524 + 80 -154.1689449746 0.233E-03 0.4079397852 0.0139052512 3033.0694 + 82 -154.1689086869 0.232E-03 0.4077649782 0.0138975955 3072.6826 + 83 -154.1689377765 0.231E-03 0.4079741851 0.0139027345 3074.5085 + 84 -154.1689481781 0.228E-03 0.4080795898 0.0139024763 3111.6104 + 85 -154.1689620776 0.226E-03 0.4080423396 0.0139095302 3153.7187 + 86 -154.1689794493 0.224E-03 0.4082445910 0.0139098793 3159.2183 + 87 -154.1689681169 0.222E-03 0.4081892495 0.0139069929 3193.4891 + 89 -154.1689636619 0.217E-03 0.4081850432 0.0139055212 3231.5934 + 91 -154.1689608510 0.217E-03 0.4081720408 0.0139042565 3265.5344 + 93 -154.1690327451 0.220E-03 0.4086354947 0.0139159570 3324.0544 + 96 -154.1690093627 0.211E-03 0.4084663620 0.0139119908 3346.9848 + 97 -154.1689921865 0.210E-03 0.4083733484 0.0139085942 3350.6764 + 98 -154.1689795752 0.208E-03 0.4082475740 0.0139075080 3375.7767 + 103 -154.1689558817 0.203E-03 0.4080397993 0.0139047563 3427.5453 + 104 -154.1689320197 0.203E-03 0.4078730062 0.0139014737 3431.7954 + 105 -154.1689281777 0.201E-03 0.4078774347 0.0138999984 3481.1432 + 108 -154.1689322076 0.196E-03 0.4079017757 0.0139008104 3483.6494 + 109 -154.1689105504 0.196E-03 0.4077538827 0.0138973665 3508.8339 + 110 -154.1689151212 0.194E-03 0.4078089514 0.0138970196 3520.7584 + 111 -154.1689110238 0.192E-03 0.4077779746 0.0138970016 3583.7235 + 114 -154.1688979696 0.189E-03 0.4077135211 0.0138931421 3607.0014 + 115 -154.1688887561 0.187E-03 0.4076709583 0.0138908885 3618.3595 + 116 -154.1689042174 0.186E-03 0.4077887033 0.0138929602 3638.6515 + 120 -154.1689904841 0.189E-03 0.4084213721 0.0139047478 3695.2647 + 121 -154.1689602076 0.190E-03 0.4082218025 0.0139000375 3705.7705 + 123 -154.1690082717 0.190E-03 0.4084494016 0.0139102024 3730.3306 + 124 -154.1689961177 0.189E-03 0.4083753609 0.0139076453 3755.3574 + 125 -154.1689819247 0.188E-03 0.4081920544 0.0139081618 3797.7281 + 126 -154.1689473153 0.190E-03 0.4079301737 0.0139037839 3825.7223 + 128 -154.1689780828 0.188E-03 0.4081821668 0.0139070906 3847.6514 + 131 -154.1690248685 0.187E-03 0.4084986732 0.0139139150 3900.9655 + 134 -154.1690009943 0.185E-03 0.4082889729 0.0139111918 3902.3804 + 136 -154.1689481915 0.174E-03 0.4078884858 0.0139050189 3922.5334 + 137 -154.1689145021 0.176E-03 0.4076643113 0.0138995765 3952.8004 + 138 -154.1689063678 0.175E-03 0.4076068263 0.0138983678 3991.1504 + 139 -154.1689340843 0.176E-03 0.4077486840 0.0139039965 4012.4390 + 143 -154.1689421965 0.172E-03 0.4078333856 0.0139048597 4132.0716 + 149 -154.1689073101 0.168E-03 0.4076343879 0.0138979868 4152.2774 + 151 -154.1688758892 0.164E-03 0.4074210260 0.0138939374 4177.7422 + 153 -154.1688619106 0.162E-03 0.4072635063 0.0138937278 4183.3304 + 154 -154.1688708997 0.162E-03 0.4072405403 0.0138974190 4233.3415 + 155 -154.1688826479 0.161E-03 0.4073353533 0.0138987375 4262.8674 + 156 -154.1688687377 0.161E-03 0.4072016805 0.0138978250 4298.3896 + 159 -154.1688772344 0.159E-03 0.4072433036 0.0138988573 4318.7434 + 163 -154.1688834380 0.156E-03 0.4071531094 0.0139042426 4406.0668 + 168 -154.1688801367 0.152E-03 0.4070598951 0.0139057064 4468.0933 + 170 -154.1688735728 0.150E-03 0.4070463727 0.0139038612 4486.5635 + 174 -154.1688425613 0.147E-03 0.4067935792 0.0138995898 4490.2249 + 175 -154.1688429243 0.146E-03 0.4068157990 0.0138988513 4511.2524 + 176 -154.1688210356 0.147E-03 0.4066512894 0.0138961194 4542.1804 + 177 -154.1688149641 0.146E-03 0.4066039412 0.0138950954 4580.6648 + 181 -154.1688352177 0.145E-03 0.4066887170 0.0138991370 4602.6387 + 182 -154.1688350935 0.145E-03 0.4066538832 0.0139000370 4625.0775 + 183 -154.1688343422 0.142E-03 0.4066855238 0.0138989517 4640.5113 + 188 -154.1688467799 0.139E-03 0.4067718439 0.0139009445 4652.6814 + 190 -154.1688436831 0.138E-03 0.4067130632 0.0139017101 4668.3615 + 191 -154.1688455799 0.137E-03 0.4067180628 0.0139025789 4688.9684 + 194 -154.1688500846 0.136E-03 0.4066730490 0.0139060083 4748.6998 +========== ================= =========== =============== =============== ================= + n_d = 4220787 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.215488 GB ] [ VIRT MEM : 14.317150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11650.870512 s ] [ CPU TIME: 817518.114623 s ] <<<<< .. + +* Number of generators 4104707 + +.. >>>>> [ RES MEM : 10.215488 GB ] [ VIRT MEM : 14.317150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11650.879736 s ] [ CPU TIME: 817518.768021 s ] <<<<< .. + +* Number of selectors 4104707 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8733900460420044 + +Summary at N_det = 4220787 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09648944 +# PT2 -0.07234275 0.00013605 +# rPT2 -0.07135070 0.00013418 +# +# E+PT2 -154.16883218 0.00013605 +# E+rPT2 -154.16784014 0.00013418 +# ============ ============================= + + N_det = 4220787 + N_states = 1 + N_sop = 269653 + + * State 1 + < S^2 > = 1.332071301447756E-012 + E = -154.096489436361 + Variance = 0.406521733344355 + PT norm = 0.117914423846378 + PT2 = -7.234274693712479E-002 + rPT2 = -7.135070026093336E-002 + E+PT2 = -154.168832183299 +/- 1.360484890569257E-004 + E+rPT2 = -154.167840136622 +/- 1.341828362156382E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.343196767918 + Vee = 148.923169060876 + Vecp = 0.000000000000000E+000 + T = 153.873718663636 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0724 -154.21715035 + -0.0740 -154.20203622 + -0.0757 -154.20567038 + -0.0789 -154.20711878 + -0.0917 -154.19612447 + -0.1253 -154.18641283 + -0.1745 -154.18290358 + =========== =================== + +* Number of unique beta determinants 947652 +* Number of unique alpha determinants 947652 + +.. >>>>> [ RES MEM : 9.835438 GB ] [ VIRT MEM : 15.606895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12193.689167 s ] [ CPU TIME: 855267.411236 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8441586 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.99489526823163 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0964894365 0.000000 0.495E-03 + 2 -154.0986266051 0.000000 0.284E-04 + 3 -154.0986506103 0.000000 0.351E-05 + 4 -154.0986554237 0.000000 0.288E-06 + 5 -154.0986561758 0.000000 0.729E-07 + 6 -154.0986563328 0.000000 0.127E-07 + 7 -154.0986563593 0.000000 0.117E-08 + 8 -154.0986563619 0.000000 0.150E-09 + 9 -154.0986563621 0.000000 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.592583 GB ] [ VIRT MEM : 25.253792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17054.294711 s ] [ CPU TIME: 1191388.714016 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.793770 GB ] [ VIRT MEM : 15.566765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17055.090883 s ] [ CPU TIME: 1191395.868630 s ] <<<<< .. + +* Energy of state 1 -154.0986563621438 +* S^2 of state 1 0.5242512790960601E-12 +* Saved determinants 8441586 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.012131 GB ] [ VIRT MEM : 13.962490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17163.339981 s ] [ CPU TIME: 1192753.621988 s ] <<<<< .. + +* Number of generators 8204944 + +.. >>>>> [ RES MEM : 9.012131 GB ] [ VIRT MEM : 13.962490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17163.358012 s ] [ CPU TIME: 1192754.917764 s ] <<<<< .. + +* Number of selectors 8204944 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.0986563621438 + +.. >>>>> [ RES MEM : 10.485352 GB ] [ VIRT MEM : 15.443291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17169.375511 s ] [ CPU TIME: 1193041.161966 s ] <<<<< .. + +* Number of generators 8204944 + +.. >>>>> [ RES MEM : 10.485352 GB ] [ VIRT MEM : 15.443291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17169.392693 s ] [ CPU TIME: 1193041.179052 s ] <<<<< .. + +* Number of selectors 8204944 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8996253 +* Number of fragmented tasks 23258 +* Number of threads for PT2 72 +* Memory (Gb) 28.20273747622967 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1691300487 0.142E-02 0.3966007813 0.0135726451 653.0306 + 4 -154.1680160872 0.155E-02 0.3885165328 0.0133811859 802.8827 + 5 -154.1680391862 0.123E-02 0.3894278776 0.0133392334 1024.5757 + 6 -154.1692638268 0.165E-02 0.3982557667 0.0134977962 1069.5247 + 7 -154.1688287161 0.146E-02 0.3947074401 0.0134477639 1169.8307 + 8 -154.1690420617 0.127E-02 0.3959291830 0.0134825075 1304.6587 + 9 -154.1685898527 0.117E-02 0.3929092586 0.0134178333 1424.5218 + 10 -154.1684509765 0.106E-02 0.3920639298 0.0133926285 1462.5298 + 11 -154.1682569418 0.973E-03 0.3903875864 0.0133803438 1565.9182 + 12 -154.1682445741 0.914E-03 0.3905637720 0.0133772814 1657.6847 + 13 -154.1682506445 0.839E-03 0.3902721701 0.0133861641 1697.4792 + 14 -154.1681016731 0.790E-03 0.3891657093 0.0133734387 1815.0139 + 15 -154.1683194620 0.767E-03 0.3903621429 0.0134157961 1907.2042 + 17 -154.1680674770 0.670E-03 0.3881616669 0.0134007064 2012.2647 + 18 -154.1679674736 0.639E-03 0.3871343549 0.0133946655 2039.4047 + 19 -154.1682457646 0.666E-03 0.3896063762 0.0134186149 2229.0290 + 20 -154.1683160583 0.626E-03 0.3902234535 0.0134244283 2278.9687 + 21 -154.1682295348 0.601E-03 0.3893354423 0.0134201368 2302.7169 + 22 -154.1683483321 0.585E-03 0.3898648932 0.0134475383 2377.6215 + 23 -154.1684237193 0.564E-03 0.3904848225 0.0134554490 2449.2218 + 24 -154.1684829755 0.548E-03 0.3906831754 0.0134724525 2497.4560 + 25 -154.1686833215 0.563E-03 0.3921980739 0.0135023991 2564.1933 + 27 -154.1687441215 0.535E-03 0.3928683526 0.0135054524 2721.3867 + 28 -154.1687104834 0.517E-03 0.3927827306 0.0134968847 2813.7046 + 29 -154.1687811106 0.503E-03 0.3933345321 0.0135027910 2899.0387 + 30 -154.1688763849 0.484E-03 0.3938901160 0.0135173483 3061.1417 + 32 -154.1689152754 0.461E-03 0.3940406794 0.0135240791 3115.5551 + 33 -154.1689150889 0.447E-03 0.3939310780 0.0135287503 3175.3280 + 34 -154.1689586760 0.444E-03 0.3944085238 0.0135281474 3245.7027 + 35 -154.1689295005 0.432E-03 0.3940684047 0.0135281359 3283.8687 + 36 -154.1689574288 0.420E-03 0.3943100765 0.0135285304 3314.7046 + 37 -154.1689088495 0.412E-03 0.3941108176 0.0135181410 3326.3728 + 38 -154.1688940444 0.401E-03 0.3939852651 0.0135169388 3416.7407 + 39 -154.1689722552 0.398E-03 0.3946328475 0.0135264013 3459.1897 + 40 -154.1688670700 0.382E-03 0.3941354716 0.0135007876 3480.1166 + 41 -154.1689314682 0.378E-03 0.3945127121 0.0135110657 3553.3348 + 42 -154.1689708337 0.371E-03 0.3948934861 0.0135121520 3683.0450 + 43 -154.1689340121 0.364E-03 0.3947854839 0.0135015463 3743.9477 + 44 -154.1688581864 0.364E-03 0.3942279926 0.0134906488 3781.6276 + 45 -154.1688023140 0.355E-03 0.3939994474 0.0134772645 3815.2956 + 46 -154.1687725809 0.348E-03 0.3937759528 0.0134728465 3886.2998 + 47 -154.1687718063 0.341E-03 0.3937337375 0.0134725583 3993.8766 + 48 -154.1688412192 0.341E-03 0.3942150891 0.0134818687 4003.8508 + 49 -154.1688416614 0.334E-03 0.3941864765 0.0134839562 4035.7167 + 50 -154.1688721478 0.328E-03 0.3941017556 0.0134973310 4175.8177 + 53 -154.1690003100 0.305E-03 0.3950982177 0.0135149415 4178.6347 + 54 -154.1689962119 0.300E-03 0.3950987878 0.0135121313 4227.1813 + 55 -154.1690703594 0.303E-03 0.3957243056 0.0135216816 4366.4276 + 58 -154.1690192598 0.276E-03 0.3953063091 0.0135149709 4388.3607 + 59 -154.1690583938 0.274E-03 0.3955769908 0.0135203515 4420.0309 + 62 -154.1690089582 0.263E-03 0.3952238271 0.0135129582 4486.0747 + 63 -154.1689781313 0.261E-03 0.3950784709 0.0135055310 4503.6316 + 64 -154.1689468189 0.259E-03 0.3949323145 0.0134978816 4532.5681 + 65 -154.1689859739 0.258E-03 0.3952266982 0.0135042845 4612.3458 + 67 -154.1689771317 0.243E-03 0.3951358036 0.0135033290 4627.1736 + 68 -154.1690236477 0.244E-03 0.3953931157 0.0135121823 4647.5373 + 69 -154.1690054362 0.241E-03 0.3953503834 0.0135065373 4705.5657 + 71 -154.1689755153 0.237E-03 0.3952386844 0.0134988271 4750.6348 + 73 -154.1690068264 0.237E-03 0.3954751515 0.0135023074 4802.8897 + 74 -154.1690087948 0.233E-03 0.3954122493 0.0135056263 4846.0157 + 75 -154.1690293427 0.231E-03 0.3955622647 0.0135093563 4852.5226 + 76 -154.1690748390 0.230E-03 0.3958423150 0.0135158207 4916.0277 + 77 -154.1690890786 0.228E-03 0.3958536269 0.0135212552 4954.5147 + 78 -154.1691103770 0.226E-03 0.3960687107 0.0135227160 5034.4016 + 80 -154.1691057322 0.221E-03 0.3960139329 0.0135234896 5051.8775 + 81 -154.1691280458 0.219E-03 0.3961529948 0.0135270315 5148.6357 + 84 -154.1691525095 0.214E-03 0.3963251725 0.0135298485 5163.4346 + 85 -154.1691301101 0.212E-03 0.3961679795 0.0135254033 5204.6056 + 86 -154.1691319936 0.210E-03 0.3961810225 0.0135253907 5305.0076 + 87 -154.1691316612 0.207E-03 0.3963658968 0.0135211931 5340.4997 + 89 -154.1691264647 0.203E-03 0.3963219351 0.0135200833 5358.6170 + 91 -154.1690916580 0.202E-03 0.3960091604 0.0135171921 5431.6817 + 92 -154.1690641185 0.201E-03 0.3957676267 0.0135144241 5473.2906 + 93 -154.1690371367 0.201E-03 0.3955057498 0.0135127938 5508.2778 + 96 -154.1690831216 0.200E-03 0.3957330401 0.0135207001 5562.0518 + 97 -154.1690462775 0.201E-03 0.3955012251 0.0135144892 5625.7597 + 103 -154.1690403817 0.183E-03 0.3956694112 0.0135077465 5743.0621 + 104 -154.1690332570 0.182E-03 0.3955557376 0.0135083068 5765.6257 + 105 -154.1690560792 0.181E-03 0.3957594552 0.0135102680 5851.7857 + 107 -154.1690196488 0.180E-03 0.3955159430 0.0135049060 5856.4734 + 108 -154.1690215896 0.179E-03 0.3955014294 0.0135053741 5866.1517 + 109 -154.1690624189 0.182E-03 0.3957118653 0.0135146585 5882.7906 + 111 -154.1690768810 0.179E-03 0.3958661903 0.0135132657 5928.9567 + 112 -154.1690662300 0.178E-03 0.3957940264 0.0135119660 5934.3115 + 113 -154.1690542640 0.177E-03 0.3957346005 0.0135090906 6039.6178 + 114 -154.1691030014 0.182E-03 0.3960589664 0.0135166489 6080.1777 + 117 -154.1691107287 0.178E-03 0.3961685378 0.0135168040 6123.9018 + 118 -154.1690894623 0.177E-03 0.3960052480 0.0135143102 6126.8511 + 120 -154.1690814757 0.174E-03 0.3959472007 0.0135135233 6167.6027 + 121 -154.1691174610 0.177E-03 0.3961241208 0.0135219506 6182.5017 + 122 -154.1691321074 0.176E-03 0.3962551128 0.0135234675 6208.9987 + 123 -154.1691001244 0.173E-03 0.3960325044 0.0135192106 6292.3047 + 125 -154.1690685258 0.172E-03 0.3957184586 0.0135172711 6378.6807 + 126 -154.1690616495 0.171E-03 0.3956899016 0.0135153994 6443.4067 + 129 -154.1690416057 0.168E-03 0.3956156431 0.0135107259 6467.1127 + 131 -154.1690252646 0.166E-03 0.3955186497 0.0135077533 6541.2148 + 132 -154.1690272594 0.165E-03 0.3954882414 0.0135093296 6546.0038 + 134 -154.1689903397 0.165E-03 0.3952683211 0.0135032709 6596.1806 + 136 -154.1689786381 0.165E-03 0.3952119623 0.0135008541 6645.3728 + 137 -154.1689943896 0.165E-03 0.3953594617 0.0135018814 6651.7819 + 138 -154.1690036241 0.164E-03 0.3953930056 0.0135038489 6758.6527 + 143 -154.1689572508 0.161E-03 0.3950896079 0.0134966758 6790.6776 + 144 -154.1689543465 0.160E-03 0.3950880150 0.0134961668 6833.6017 + 145 -154.1689399860 0.159E-03 0.3949767293 0.0134942230 6879.5666 + 146 -154.1689537884 0.159E-03 0.3950280611 0.0134976778 6903.4017 + 147 -154.1689286054 0.149E-03 0.3949006955 0.0134922497 6923.1787 + 148 -154.1689352030 0.148E-03 0.3950221526 0.0134911689 6960.9937 + 149 -154.1689394060 0.147E-03 0.3950765556 0.0134908251 6966.3646 + 151 -154.1689224851 0.146E-03 0.3949882895 0.0134871751 6986.1727 + 152 -154.1689221953 0.145E-03 0.3950201665 0.0134862896 7007.7050 + 153 -154.1689400683 0.145E-03 0.3950926175 0.0134902864 7110.4006 + 155 -154.1689386837 0.144E-03 0.3951304828 0.0134881049 7142.9840 + 156 -154.1689560243 0.144E-03 0.3952843437 0.0134893785 7144.7116 + 158 -154.1689612300 0.142E-03 0.3953461732 0.0134892604 7201.1642 + 159 -154.1689841344 0.143E-03 0.3954813830 0.0134933945 7212.9427 + 160 -154.1689826191 0.142E-03 0.3954924179 0.0134924757 7376.3216 + 163 -154.1689849653 0.140E-03 0.3955394480 0.0134920760 7379.2313 + 164 -154.1689780527 0.140E-03 0.3955365776 0.0134897871 7405.4199 + 168 -154.1689400974 0.138E-03 0.3952320633 0.0134855534 7432.9246 + 169 -154.1689468100 0.137E-03 0.3952780042 0.0134866072 7452.9620 + 170 -154.1689523217 0.136E-03 0.3952782834 0.0134885716 7486.8279 +========== ================= =========== =============== =============== ================= + n_d = 8441586 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.564915 GB ] [ VIRT MEM : 16.457664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24688.635031 s ] [ CPU TIME: 1727241.349652 s ] <<<<< .. + +* Number of generators 8204944 + +.. >>>>> [ RES MEM : 12.564915 GB ] [ VIRT MEM : 16.457664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24688.653255 s ] [ CPU TIME: 1727241.367777 s ] <<<<< .. + +* Number of selectors 8204944 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8769603648355296 + +Summary at N_det = 8441586 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09865636 +# PT2 -0.07029596 0.00013647 +# rPT2 -0.06936039 0.00013465 +# +# E+PT2 -154.16895232 0.00013647 +# E+rPT2 -154.16801675 0.00013465 +# ============ ============================= + + N_det = 8441586 + N_states = 1 + N_sop = 425479 + + * State 1 + < S^2 > = 5.242512790960601E-013 + E = -154.098656362144 + Variance = 0.395278283407519 + PT norm = 0.116140310173782 + PT2 = -7.029595956440166E-002 + rPT2 = -6.936038701467241E-002 + E+PT2 = -154.168952321708 +/- 1.364650952185537E-004 + E+rPT2 = -154.168016749159 +/- 1.346488742312622E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.345033982342 + Vee = 148.918359972869 + Vecp = 0.000000000000000E+000 + T = 153.878198040284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0714 -154.17417152 + -0.0724 -154.18733714 + -0.0740 -154.19133437 + -0.0757 -154.19726950 + -0.0789 -154.20197537 + -0.0917 -154.19577213 + -0.1253 -154.18679800 + =========== =================== + +* Number of unique beta determinants 1598935 +* Number of unique alpha determinants 1598935 + +.. >>>>> [ RES MEM : 13.511391 GB ] [ VIRT MEM : 20.202301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26850.658195 s ] [ CPU TIME: 1876716.691703 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16883182 +* Number of threads for diagonalization 72 +* Memory(Gb) 27.11415919661522 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0986563622 0.000000 0.771E-03 + 2 -154.1020158648 0.000000 0.661E-04 + 3 -154.1020677192 0.000000 0.701E-05 + 4 -154.1020781832 0.000000 0.593E-06 + 5 -154.1020796777 0.000000 0.137E-06 + 6 -154.1020799578 0.000000 0.226E-07 + 7 -154.1020800082 0.000000 0.248E-08 + 8 -154.1020800142 0.000000 0.426E-09 + 9 -154.1020800151 0.000000 0.528E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.115902 GB ] [ VIRT MEM : 39.575363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46112.950438 s ] [ CPU TIME: 3207807.175458 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.392296 GB ] [ VIRT MEM : 20.076321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46114.549018 s ] [ CPU TIME: 3207815.131935 s ] <<<<< .. + +* Energy of state 1 -154.1020800151278 +* S^2 of state 1 0.1176313783951023E-11 +* Saved determinants 16883182 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.919994 GB ] [ VIRT MEM : 16.815701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46334.718826 s ] [ CPU TIME: 3210468.974112 s ] <<<<< .. + +* Number of generators 16450530 + +.. >>>>> [ RES MEM : 12.919994 GB ] [ VIRT MEM : 16.815701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46334.756128 s ] [ CPU TIME: 3210471.654090 s ] <<<<< .. + +* Number of selectors 16450530 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1020800151278 + +.. >>>>> [ RES MEM : 14.644794 GB ] [ VIRT MEM : 18.554798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46345.901836 s ] [ CPU TIME: 3210997.946927 s ] <<<<< .. + +* Number of generators 16450530 + +.. >>>>> [ RES MEM : 14.644794 GB ] [ VIRT MEM : 18.554798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46345.937365 s ] [ CPU TIME: 3210997.982313 s ] <<<<< .. + +* Number of selectors 16450530 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 17238617 +* Number of fragmented tasks 23444 +* Number of threads for PT2 72 +* Memory (Gb) 27.79710443727672 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1707394162 0.187E-02 0.3949860153 0.0128183850 1136.2508 + 4 -154.1705015495 0.125E-02 0.3928163751 0.0128174558 1280.6698 + 5 -154.1713886036 0.134E-02 0.3966626928 0.0130399530 1553.2459 + 6 -154.1712983272 0.108E-02 0.3963163905 0.0130248361 1767.3749 + 7 -154.1715341747 0.950E-03 0.3976248723 0.0130752752 2028.4598 + 8 -154.1712224875 0.879E-03 0.3960704702 0.0130080653 2285.8289 + 9 -154.1709036297 0.856E-03 0.3940677650 0.0129490356 2527.8898 + 11 -154.1704705001 0.761E-03 0.3917805582 0.0128673691 2617.0275 + 12 -154.1701735698 0.756E-03 0.3890102189 0.0128388318 2808.5120 + 13 -154.1703695524 0.733E-03 0.3905137927 0.0128649221 2913.6080 + 14 -154.1703433971 0.678E-03 0.3900751991 0.0128676913 3160.4683 + 15 -154.1703724081 0.631E-03 0.3900231536 0.0128836592 3309.2165 + 16 -154.1701572228 0.629E-03 0.3886608440 0.0128465785 3324.9699 + 17 -154.1697797710 0.642E-03 0.3861494403 0.0127841167 3473.2053 + 18 -154.1699161635 0.621E-03 0.3873685068 0.0127953321 3649.8188 + 19 -154.1698775042 0.588E-03 0.3869985203 0.0127951385 3852.1489 + 20 -154.1697773612 0.588E-03 0.3864961490 0.0127725441 4009.0757 + 21 -154.1698306362 0.562E-03 0.3872510137 0.0127702854 4050.1118 + 22 -154.1697385557 0.543E-03 0.3870779622 0.0127415231 4203.2898 + 23 -154.1695783950 0.543E-03 0.3859093312 0.0127210792 4259.9708 + 24 -154.1696385885 0.509E-03 0.3861298494 0.0127403006 4385.8237 + 25 -154.1695819421 0.491E-03 0.3858839605 0.0127267030 4465.9984 + 26 -154.1696312377 0.474E-03 0.3860491185 0.0127408678 4490.9459 + 27 -154.1698628625 0.513E-03 0.3874877979 0.0127794090 4694.3278 + 28 -154.1698263553 0.495E-03 0.3870703924 0.0127783745 4917.0738 + 29 -154.1698360005 0.478E-03 0.3872294193 0.0127792522 5090.9269 + 30 -154.1698082377 0.465E-03 0.3872133602 0.0127684805 5226.6039 + 31 -154.1698940524 0.457E-03 0.3878142734 0.0127832619 5297.9218 + 32 -154.1697550678 0.464E-03 0.3865892101 0.0127713870 5451.1858 + 33 -154.1697724531 0.450E-03 0.3865509804 0.0127777150 5581.6428 + 34 -154.1696642001 0.417E-03 0.3855114758 0.0127740834 5766.2278 + 35 -154.1696864410 0.406E-03 0.3854669433 0.0127832665 5852.0569 + 36 -154.1696849615 0.394E-03 0.3855027253 0.0127802132 5918.6858 + 38 -154.1697897323 0.412E-03 0.3863125780 0.0127929041 6062.1362 + 39 -154.1698036806 0.402E-03 0.3860507065 0.0128061943 6159.9062 + 40 -154.1697522896 0.395E-03 0.3855461243 0.0128032280 6178.1413 + 41 -154.1698060356 0.389E-03 0.3860315152 0.0128062933 6339.8518 + 42 -154.1697823262 0.380E-03 0.3857288788 0.0128062598 6506.5348 + 43 -154.1697963642 0.372E-03 0.3858004786 0.0128074682 6693.8174 + 45 -154.1697047599 0.370E-03 0.3850570216 0.0127968488 6728.3558 + 46 -154.1697117229 0.362E-03 0.3851039741 0.0127987138 6805.3221 + 47 -154.1697561432 0.357E-03 0.3852865676 0.0128117602 6997.9729 + 48 -154.1697533653 0.342E-03 0.3853329178 0.0128107422 7066.2489 + 50 -154.1697374694 0.329E-03 0.3853065913 0.0128047913 7260.7608 + 51 -154.1697596453 0.324E-03 0.3853947809 0.0128115894 7301.8158 + 52 -154.1697757803 0.318E-03 0.3855150943 0.0128125025 7396.4242 + 54 -154.1696989103 0.311E-03 0.3850315585 0.0128008848 7589.8761 + 56 -154.1697330363 0.295E-03 0.3851793511 0.0128070536 7639.3629 + 58 -154.1697703189 0.286E-03 0.3855997996 0.0128108480 7850.2707 + 60 -154.1697841253 0.277E-03 0.3857916018 0.0128088894 7885.4269 + 61 -154.1697983594 0.273E-03 0.3859267631 0.0128090967 7896.4321 + 62 -154.1697801434 0.269E-03 0.3857611866 0.0128076221 8008.9125 + 63 -154.1698060065 0.266E-03 0.3858353641 0.0128140489 8146.7203 + 67 -154.1698292529 0.246E-03 0.3857165149 0.0128266335 8219.0228 + 68 -154.1698203419 0.243E-03 0.3856712619 0.0128245631 8297.4351 + 69 -154.1697635020 0.246E-03 0.3852283925 0.0128174364 8404.7278 + 71 -154.1697394130 0.243E-03 0.3850595600 0.0128139723 8569.2368 + 72 -154.1697662218 0.241E-03 0.3853495236 0.0128161240 8593.1788 + 73 -154.1697311923 0.240E-03 0.3849856566 0.0128145373 8620.7260 + 74 -154.1697252144 0.237E-03 0.3849809190 0.0128118410 8670.2738 + 76 -154.1697204847 0.226E-03 0.3850894313 0.0128078845 8751.1128 + 77 -154.1697398453 0.224E-03 0.3852882361 0.0128102703 8884.1188 + 78 -154.1697640175 0.222E-03 0.3854199630 0.0128152800 8973.6945 + 80 -154.1697380841 0.217E-03 0.3853084950 0.0128095081 9162.8529 + 81 -154.1697466393 0.215E-03 0.3854375746 0.0128086196 9174.5589 + 82 -154.1697964741 0.218E-03 0.3857348473 0.0128169741 9267.1078 + 84 -154.1698023966 0.213E-03 0.3857780279 0.0128168716 9301.3958 + 85 -154.1697807796 0.212E-03 0.3857143352 0.0128114634 9355.1564 + 86 -154.1697988443 0.210E-03 0.3858183381 0.0128149065 9467.7469 + 87 -154.1698438751 0.210E-03 0.3859583539 0.0128291885 9500.1268 + 89 -154.1698576611 0.205E-03 0.3860754103 0.0128298436 9685.6289 + 91 -154.1698267362 0.204E-03 0.3858328028 0.0128259517 9768.9891 + 93 -154.1698065274 0.200E-03 0.3855447513 0.0128289144 9855.6618 + 94 -154.1697911478 0.199E-03 0.3854509818 0.0128262279 9876.4880 + 95 -154.1698039917 0.197E-03 0.3855483925 0.0128282531 9908.3828 + 96 -154.1698135956 0.195E-03 0.3856105559 0.0128298563 9928.8578 + 97 -154.1698128748 0.193E-03 0.3855321971 0.0128317379 10054.5538 + 98 -154.1697529311 0.192E-03 0.3851999671 0.0128202290 10148.1608 + 100 -154.1697949703 0.191E-03 0.3855098043 0.0128265220 10230.2628 + 101 -154.1697741924 0.190E-03 0.3853814056 0.0128226741 10243.0198 + 103 -154.1698023506 0.187E-03 0.3856820966 0.0128230811 10320.1183 + 104 -154.1697925095 0.186E-03 0.3856393123 0.0128209851 10457.9940 + 105 -154.1697865682 0.184E-03 0.3855517793 0.0128216831 10463.6668 + 106 -154.1697932204 0.183E-03 0.3855506418 0.0128239797 10481.2549 + 107 -154.1698036330 0.181E-03 0.3857115642 0.0128223785 10528.4378 + 109 -154.1698193777 0.183E-03 0.3858980491 0.0128217424 10583.3351 + 110 -154.1698057127 0.182E-03 0.3857606604 0.0128208060 10735.5872 + 112 -154.1697804798 0.179E-03 0.3856382867 0.0128151738 10762.9308 + 113 -154.1697603932 0.179E-03 0.3855040802 0.0128119470 10797.5398 + 114 -154.1698107701 0.184E-03 0.3857476746 0.0128224689 10869.2570 + 115 -154.1698193582 0.183E-03 0.3858227874 0.0128235973 10906.1029 + 117 -154.1698054571 0.180E-03 0.3856656354 0.0128229803 10925.4709 + 118 -154.1697949365 0.179E-03 0.3855383050 0.0128226868 10980.0528 + 119 -154.1698142057 0.179E-03 0.3856403347 0.0128265957 11025.9795 + 120 -154.1698092659 0.177E-03 0.3855901325 0.0128261196 11147.4461 + 122 -154.1698234103 0.172E-03 0.3856442800 0.0128305459 11223.3070 + 124 -154.1698333738 0.170E-03 0.3857705553 0.0128312517 11385.0049 + 125 -154.1698314077 0.169E-03 0.3857328588 0.0128311018 11401.5855 + 126 -154.1698231736 0.168E-03 0.3856611730 0.0128302433 11537.5758 + 128 -154.1698296529 0.166E-03 0.3856705484 0.0128322914 11664.2019 + 131 -154.1698368581 0.162E-03 0.3856491382 0.0128356742 11758.4077 + 132 -154.1698068440 0.164E-03 0.3854652458 0.0128309343 11798.3153 + 135 -154.1698529871 0.160E-03 0.3857172581 0.0128410725 11894.8888 + 137 -154.1698783326 0.159E-03 0.3860045033 0.0128424288 12005.0286 + 138 -154.1698751057 0.158E-03 0.3860381730 0.0128404135 12112.1548 + 141 -154.1698941743 0.156E-03 0.3861864647 0.0128426098 12214.8152 + 143 -154.1699047770 0.154E-03 0.3863031037 0.0128432449 12261.8099 + 144 -154.1698984025 0.153E-03 0.3862705769 0.0128420831 12374.4400 + 146 -154.1699224993 0.147E-03 0.3864106681 0.0128457770 12397.4669 + 148 -154.1699123362 0.151E-03 0.3863212235 0.0128454047 12511.7442 + 151 -154.1699299217 0.149E-03 0.3864559698 0.0128468736 12564.3398 + 152 -154.1699228774 0.148E-03 0.3864194805 0.0128456292 12651.9908 + 153 -154.1699121678 0.147E-03 0.3863647329 0.0128432877 12821.4909 + 155 -154.1698939934 0.146E-03 0.3862012857 0.0128419285 12887.3959 + 157 -154.1699332812 0.144E-03 0.3863927926 0.0128505652 13028.6744 + 158 -154.1699423885 0.143E-03 0.3864189162 0.0128530096 13049.0938 + 159 -154.1699712852 0.145E-03 0.3866479611 0.0128571384 13054.5148 + 160 -154.1699753870 0.144E-03 0.3867161535 0.0128567260 13168.3878 + 163 -154.1699710314 0.142E-03 0.3867730830 0.0128535555 13202.0579 + 165 -154.1699710357 0.141E-03 0.3867442422 0.0128539831 13360.0374 + 168 -154.1699705541 0.139E-03 0.3866995071 0.0128552388 13366.4972 + 169 -154.1699629986 0.137E-03 0.3867459520 0.0128505162 13377.0528 + 170 -154.1699663337 0.136E-03 0.3867377992 0.0128521250 13459.9796 + 171 -154.1699683634 0.136E-03 0.3867145092 0.0128532503 13503.5368 + 172 -154.1699959906 0.138E-03 0.3868836193 0.0128581595 13628.7092 + 174 -154.1699939827 0.136E-03 0.3868302942 0.0128590428 13652.0093 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.049023 GB ] [ VIRT MEM : 22.220451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60049.762110 s ] [ CPU TIME: 4186109.659449 s ] <<<<< .. + +* Number of generators 16450530 + +.. >>>>> [ RES MEM : 18.049023 GB ] [ VIRT MEM : 22.220451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60049.796452 s ] [ CPU TIME: 4186109.693653 s ] <<<<< .. + +* Number of selectors 16450530 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 16883182 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10208002 +# PT2 -0.06791397 0.00013638 +# rPT2 -0.06705175 0.00013465 +# +# E+PT2 -154.16999398 0.00013638 +# E+rPT2 -154.16913176 0.00013465 +# ============ ============================= + + N_det = 16883182 + N_states = 1 + N_sop = 736202 + + * State 1 + < S^2 > = 1.176313783951023E-012 + E = -154.102080015128 + Variance = 0.386830294232660 + PT norm = 0.113397719661592 + PT2 = -6.791396754572396E-002 + rPT2 = -6.705174626899683E-002 + E+PT2 = -154.169993982674 +/- 1.363768539087081E-004 + E+rPT2 = -154.169131761397 +/- 1.346454423987852E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.348697549214 + Vee = 148.910799467318 + Vecp = 0.000000000000000E+000 + T = 153.885998459723 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0694 -154.20151598 + -0.0714 -154.18947155 + -0.0724 -154.19211569 + -0.0740 -154.19301981 + -0.0757 -154.19621389 + -0.0789 -154.19988123 + -0.0917 -154.19584729 + =========== =================== + +Wall time: 16:41:47 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.natorb.out new file mode 100644 index 0000000..114ce73 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.natorb.out @@ -0,0 +1,265 @@ +Date: 01/03/2021 18:39:03 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.212:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014344 s ] [ CPU TIME: 0.033424 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023643 s ] [ CPU TIME: 0.034070 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044456 s ] [ CPU TIME: 0.035118 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057972 s ] [ CPU TIME: 0.036141 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117274 s ] [ CPU TIME: 1.727123 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134019 s ] [ CPU TIME: 2.729170 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 16883182 +* Dimension of the psi arrays 16883182 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1598935 +* Number of unique alpha determinants 1598935 + Read psi_coef 16883182 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.569538 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.387907 s ] [ CPU TIME: 5347.631285 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 3.569580 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.407496 s ] [ CPU TIME: 5349.020046 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9846686640 9.9846686640 + 6 1.9798346463 11.9645033102 + 7 1.9776390040 13.9421423142 + 8 1.9748531213 15.9169954356 + 9 1.9734894378 17.8904848734 + 10 1.9668396983 19.8573245717 + 11 1.9666279851 21.8239525568 + 12 1.9641923692 23.7881449260 + 13 1.9344402422 25.7225851681 + 14 1.9295564976 27.6521416658 + 15 0.0543190316 27.7064606974 + 16 0.0471759678 27.7536366652 + 17 0.0223345439 27.7759712091 + 18 0.0184412414 27.7944124505 + 19 0.0175964832 27.8120089337 + 20 0.0174655375 27.8294744712 + 21 0.0154579492 27.8449324204 + 22 0.0132664649 27.8581988853 + 23 0.0128242369 27.8710231221 + 24 0.0105445743 27.8815676964 + 25 0.0095264377 27.8910941341 + 26 0.0078391035 27.8989332376 + 27 0.0075048131 27.9064380507 + 28 0.0073153403 27.9137533910 + 29 0.0072371776 27.9209905686 + 30 0.0069612103 27.9279517789 + 31 0.0062320212 27.9341838001 + 32 0.0049640327 27.9391478329 + 33 0.0043656242 27.9435134571 + 34 0.0042060250 27.9477194821 + 35 0.0041510635 27.9518705456 + 36 0.0031429062 27.9550134518 + 37 0.0029934751 27.9580069269 + 38 0.0029113680 27.9609182949 + 39 0.0025737792 27.9634920741 + 40 0.0025496018 27.9660416759 + 41 0.0023314198 27.9683730957 + 42 0.0023140912 27.9706871869 + 43 0.0019707325 27.9726579194 + 44 0.0018318257 27.9744897452 + 45 0.0015214696 27.9760112147 + 46 0.0015007838 27.9775119985 + 47 0.0014410131 27.9789530116 + 48 0.0013147982 27.9802678097 + 49 0.0013020141 27.9815698238 + 50 0.0010257663 27.9825955900 + 51 0.0009737225 27.9835693125 + 52 0.0009324390 27.9845017515 + 53 0.0009210489 27.9854228004 + 54 0.0009054109 27.9863282113 + 55 0.0007786878 27.9871068991 + 56 0.0007441189 27.9878510179 + 57 0.0007286392 27.9885796571 + 58 0.0006962652 27.9892759224 + 59 0.0006086404 27.9898845628 + 60 0.0005598284 27.9904443912 + 61 0.0005296681 27.9909740593 + 62 0.0005054757 27.9914795350 + 63 0.0004927107 27.9919722457 + 64 0.0004771374 27.9924493831 + 65 0.0004592750 27.9929086581 + 66 0.0004053185 27.9933139766 + 67 0.0003998319 27.9937138085 + 68 0.0003266200 27.9940404286 + 69 0.0003257175 27.9943661460 + 70 0.0003200585 27.9946862046 + 71 0.0003096779 27.9949958825 + 72 0.0003076868 27.9953035693 + 73 0.0002981895 27.9956017588 + 74 0.0002603276 27.9958620864 + 75 0.0002277578 27.9960898442 + 76 0.0001933976 27.9962832417 + 77 0.0001738197 27.9964570615 + 78 0.0001734733 27.9966305348 + 79 0.0001689505 27.9967994852 + 80 0.0001688377 27.9969683229 + 81 0.0001674204 27.9971357433 + 82 0.0001585968 27.9972943401 + 83 0.0001510895 27.9974454296 + 84 0.0001480973 27.9975935269 + 85 0.0001326321 27.9977261590 + 86 0.0001231892 27.9978493482 + 87 0.0001183942 27.9979677424 + 88 0.0001153922 27.9980831346 + 89 0.0001129473 27.9981960818 + 90 0.0001091758 27.9983052576 + 91 0.0001064804 27.9984117381 + 92 0.0001013442 27.9985130823 + 93 0.0000953211 27.9986084033 + 94 0.0000888715 27.9986972749 + 95 0.0000879274 27.9987852023 + 96 0.0000858499 27.9988710522 + 97 0.0000808410 27.9989518932 + 98 0.0000690088 27.9990209020 + 99 0.0000682832 27.9990891852 + 100 0.0000637739 27.9991529591 + 101 0.0000610131 27.9992139722 + 102 0.0000579328 27.9992719050 + 103 0.0000564896 27.9993283946 + 104 0.0000526468 27.9993810414 + 105 0.0000512659 27.9994323073 + 106 0.0000492312 27.9994815385 + 107 0.0000452738 27.9995268123 + 108 0.0000436872 27.9995704995 + 109 0.0000427829 27.9996132824 + 110 0.0000413206 27.9996546030 + 111 0.0000398410 27.9996944440 + 112 0.0000357593 27.9997302033 + 113 0.0000342502 27.9997644535 + 114 0.0000339383 27.9997983918 + 115 0.0000322504 27.9998306422 + 116 0.0000261530 27.9998567952 + 117 0.0000257116 27.9998825068 + 118 0.0000246975 27.9999072043 + 119 0.0000206743 27.9999278786 + 120 0.0000146485 27.9999425271 + 121 0.0000130721 27.9999555992 + 122 0.0000107880 27.9999663872 + 123 0.0000076573 27.9999740445 + 124 0.0000069871 27.9999810316 + 125 0.0000058138 27.9999868453 + 126 0.0000057290 27.9999925744 + 127 0.0000040750 27.9999966493 + 128 0.0000033507 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.436948 s ] [ CPU TIME: 5351.104358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.437784 s ] [ CPU TIME: 5351.163508 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:34 + diff --git a/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.nofci.out new file mode 100644 index 0000000..e530dff --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.nofci.out @@ -0,0 +1,5167 @@ +Date: 01/03/2021 18:42:38 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.212:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000876 s ] [ CPU TIME: 0.483499 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002266 s ] [ CPU TIME: 0.564773 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029469 s ] [ CPU TIME: 2.140164 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031148 s ] [ CPU TIME: 2.237934 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020103 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045071 s ] [ CPU TIME: 3.039022 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048179 s ] [ CPU TIME: 3.224865 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052809 s ] [ CPU TIME: 3.480521 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020237 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056855 s ] [ CPU TIME: 3.699561 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020447 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060975 s ] [ CPU TIME: 3.968068 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020447 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061930 s ] [ CPU TIME: 4.032353 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021927 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140872 s ] [ CPU TIME: 8.168629 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143819 s ] [ CPU TIME: 8.369095 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146750 s ] [ CPU TIME: 8.568253 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149286 s ] [ CPU TIME: 8.740774 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 433.189207000000 s + wall time : 7.36554789543152 s ( x 58.8128966303628 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254139 GB ] [ VIRT MEM : 5.401009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.474082 s ] [ CPU TIME: 437.729408 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 29.41176 % in 5.38170194625854 s 389.156867980957 MB + 75.00000 % in 8.48237299919128 s 428.956768035889 MB + Molecular integrals provided: + Size of MO map 427.996551513672 MB + Number of MO integrals: 21957577 + cpu time : 586.046908000000 s + wall time : 10.8307290077209 s ( x 54.1096455817722 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.395496 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.260128 s ] [ CPU TIME: 1023.395372 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.395496 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.261419 s ] [ CPU TIME: 1023.483503 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.395596 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.266077 s ] [ CPU TIME: 1023.800886 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.395596 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.266611 s ] [ CPU TIME: 1023.837695 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398617 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.282902 s ] [ CPU TIME: 1024.946484 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.308590 s ] [ CPU TIME: 1026.681698 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.309186 s ] [ CPU TIME: 1026.723342 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.606956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.310383 s ] [ CPU TIME: 1026.804051 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.312829 s ] [ CPU TIME: 1026.964978 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.313477 s ] [ CPU TIME: 1027.010760 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.328673 s ] [ CPU TIME: 1028.079397 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.329301 s ] [ CPU TIME: 1028.124969 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.314209 GB ] [ VIRT MEM : 8.525921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.447233 s ] [ CPU TIME: 1096.533116 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.314209 GB ] [ VIRT MEM : 8.525921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.459233 s ] [ CPU TIME: 1096.660821 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.488903 s ] [ CPU TIME: 1097.672189 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.489529 s ] [ CPU TIME: 1097.716176 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.494487 s ] [ CPU TIME: 1098.060911 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.506897 s ] [ CPU TIME: 1098.915294 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.515165 s ] [ CPU TIME: 1099.489562 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.515863 s ] [ CPU TIME: 1099.537618 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.516497 s ] [ CPU TIME: 1099.581634 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.517547 s ] [ CPU TIME: 1099.653659 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.517845 s ] [ CPU TIME: 1099.674444 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.518473 s ] [ CPU TIME: 1099.718716 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.599037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.526547 s ] [ CPU TIME: 1100.281012 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.599037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.527183 s ] [ CPU TIME: 1100.325335 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.528130 s ] [ CPU TIME: 1100.375861 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322262 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.529056 s ] [ CPU TIME: 1100.439982 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322262 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.531102 s ] [ CPU TIME: 1100.581462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.322498 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.531844 s ] [ CPU TIME: 1100.627161 s ] <<<<< .. + +* Energy of state 1 -153.6003834633714 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.924376 s ] [ CPU TIME: 1118.790722 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.925045 s ] [ CPU TIME: 1118.837668 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.926374 s ] [ CPU TIME: 1118.930335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.926720 s ] [ CPU TIME: 1118.954548 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.926990 s ] [ CPU TIME: 1118.973673 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6003834633714 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.324570 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.956832 s ] [ CPU TIME: 1120.418897 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.325291 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.945656 s ] [ CPU TIME: 1133.726102 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.325504 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.951564 s ] [ CPU TIME: 1134.126032 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.325546 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.023748 s ] [ CPU TIME: 1139.037759 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.7470088014559032E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.60038346 +# PT2 -0.74910463 0.00000000 +# rPT2 -0.52724363 0.00000000 +# +# E+PT2 -154.34948809 0.00000000 +# E+rPT2 -154.12762709 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.600383463371 + Variance = 1.63771892845422 + PT norm = 0.648686439492521 + PT2 = -0.749104630011161 + rPT2 = -0.527243625032018 + E+PT2 = -154.349488093383 +/- 0.000000000000000E+000 + E+rPT2 = -154.127627088403 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.325546 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.025965 s ] [ CPU TIME: 1139.190555 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.337478977269 + Vee = 149.726280148470 + Vecp = 0.000000000000000E+000 + T = 153.560995758383 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.064150 s ] [ CPU TIME: 1141.808113 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.066976 s ] [ CPU TIME: 1141.996028 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.069808 s ] [ CPU TIME: 1142.182062 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.326408 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.098269 s ] [ CPU TIME: 1144.102009 s ] <<<<< .. + +* Energy of state 1 -153.6369615265336 +* S^2 of state 1 -0.4605511824885058E-18 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.326580 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.139612 s ] [ CPU TIME: 1146.899810 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.326580 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.139903 s ] [ CPU TIME: 1146.920140 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6369615265336 + +.. >>>>> [ RES MEM : 3.330101 GB ] [ VIRT MEM : 8.619919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.146170 s ] [ CPU TIME: 1147.350851 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.330101 GB ] [ VIRT MEM : 8.619919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.146439 s ] [ CPU TIME: 1147.369864 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8923371993005276E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.3005168479 0.00 1.5715049047 0.3245853566 0.4257 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.333015 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.591245 s ] [ CPU TIME: 1163.795440 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.333015 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.591516 s ] [ CPU TIME: 1163.814976 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6122070184271854E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.63696153 +# PT2 -0.66355532 0.00000000 +# rPT2 -0.50095324 0.00000000 +# +# E+PT2 -154.30051685 0.00000000 +# E+rPT2 -154.13791476 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = -4.605511824885058E-019 + E = -153.636961526534 + Variance = 1.57150490474782 + PT norm = 0.569723930126080 + PT2 = -0.663555321402725 + rPT2 = -0.500953236510822 + E+PT2 = -154.300516847936 +/- 0.000000000000000E+000 + E+rPT2 = -154.137914763044 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.426261385318 + Vee = 149.712011760610 + Vecp = 0.000000000000000E+000 + T = 153.627468491130 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5272 -154.33394244 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.333035 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.625399 s ] [ CPU TIME: 1166.101210 s ] <<<<< .. + +* Energy of state 1 -153.6526342410544 +* S^2 of state 1 0.5416400869233075E-18 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.682165 s ] [ CPU TIME: 1169.948177 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.682437 s ] [ CPU TIME: 1169.967431 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6526342410544 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.686045 s ] [ CPU TIME: 1170.215052 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.686310 s ] [ CPU TIME: 1170.233736 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9031676240265369E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2867202420 0.00 1.5377983278 0.2995961212 0.4525 +========== ================= =========== =============== =============== ================= + n_d = 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.155437 s ] [ CPU TIME: 1189.328557 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.155723 s ] [ CPU TIME: 1189.348625 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9014693184971742E-01 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65263424 +# PT2 -0.63408600 0.00000000 +# rPT2 -0.48791004 0.00000000 +# +# E+PT2 -154.28672024 0.00000000 +# E+rPT2 -154.14054429 0.00000000 +# ============ ============================= + + N_det = 19 + N_states = 1 + N_sop = 9 + + * State 1 + < S^2 > = 5.416400869233075E-019 + E = -153.652634241054 + Variance = 1.53779832776061 + PT norm = 0.547353744125103 + PT2 = -0.634086000900241 + rPT2 = -0.487910044168921 + E+PT2 = -154.286720241955 +/- 0.000000000000000E+000 + E+rPT2 = -154.140544285223 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.430930374005 + Vee = 149.686167877220 + Vecp = 0.000000000000000E+000 + T = 153.642308648686 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5010 -154.23890750 + -0.5272 -154.30592312 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.333698 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.228708 s ] [ CPU TIME: 1194.247524 s ] <<<<< .. + +* Energy of state 1 -153.6719143088031 +* S^2 of state 1 -0.6639858515891193E-19 +* Saved determinants 42 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 27 +* Number of unique alpha determinants 27 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.334222 s ] [ CPU TIME: 1201.575898 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.334506 s ] [ CPU TIME: 1201.596769 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6719143088031 + +.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.338534 s ] [ CPU TIME: 1201.877328 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.338839 s ] [ CPU TIME: 1201.898651 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 42 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9280776008963584E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 41 -154.2715344559 0.00 1.4924685192 0.2742318562 0.6140 +========== ================= =========== =============== =============== ================= + n_d = 42 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.333969 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.968700 s ] [ CPU TIME: 1234.529659 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 3.333969 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.968976 s ] [ CPU TIME: 1234.548149 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1256448937957035 + +Summary at N_det = 42 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67191431 +# PT2 -0.59962015 0.00000000 +# rPT2 -0.47057382 0.00000000 +# +# E+PT2 -154.27153446 0.00000000 +# E+rPT2 -154.14248812 0.00000000 +# ============ ============================= + + N_det = 42 + N_states = 1 + N_sop = 17 + + * State 1 + < S^2 > = -6.639858515891193E-020 + E = -153.671914308803 + Variance = 1.49246851915950 + PT norm = 0.523671515596300 + PT2 = -0.599620147052564 + rPT2 = -0.470573815991905 + E+PT2 = -154.271534455856 +/- 0.000000000000000E+000 + E+rPT2 = -154.142488124795 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.437590434833 + Vee = 149.653668000022 + Vecp = 0.000000000000000E+000 + T = 153.662188518963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4879 -154.19525162 + -0.5010 -154.21255291 + -0.5272 -154.26978887 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.334915 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.065176 s ] [ CPU TIME: 1240.928985 s ] <<<<< .. + +* Energy of state 1 -153.6965290228746 +* S^2 of state 1 0.8656581551867890E-19 +* Saved determinants 87 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.146667 s ] [ CPU TIME: 1246.475691 s ] <<<<< .. + +* Number of generators 87 + +.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.146956 s ] [ CPU TIME: 1246.496787 s ] <<<<< .. + +* Number of selectors 87 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6965290228746 + +.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.151000 s ] [ CPU TIME: 1246.774640 s ] <<<<< .. + +* Number of generators 87 + +.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.151277 s ] [ CPU TIME: 1246.794325 s ] <<<<< .. + +* Number of selectors 87 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 87 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9768145121634007E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 81 -154.2382270208 0.525E-02 1.4174726627 0.2312866759 1.0443 + 83 -154.2511670151 0.00 1.4379034960 0.2391932068 1.0444 +========== ================= =========== =============== =============== ================= + n_d = 87 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.335915 GB ] [ VIRT MEM : 8.634201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.213318 s ] [ CPU TIME: 1309.732380 s ] <<<<< .. + +* Number of generators 87 + +.. >>>>> [ RES MEM : 3.335915 GB ] [ VIRT MEM : 8.634201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.213592 s ] [ CPU TIME: 1309.751583 s ] <<<<< .. + +* Number of selectors 87 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1708659717467771 + +Summary at N_det = 87 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69652902 +# PT2 -0.55463799 0.00000000 +# rPT2 -0.44757992 0.00000000 +# +# E+PT2 -154.25116702 0.00000000 +# E+rPT2 -154.14410894 0.00000000 +# ============ ============================= + + N_det = 87 + N_states = 1 + N_sop = 27 + + * State 1 + < S^2 > = 8.656581551867890E-020 + E = -153.696529022875 + Variance = 1.43790349600540 + PT norm = 0.489073825508280 + PT2 = -0.554637992181602 + rPT2 = -0.447579916625806 + E+PT2 = -154.251167015056 +/- 0.000000000000000E+000 + E+rPT2 = -154.144108939500 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.450293978874 + Vee = 149.620060264784 + Vecp = 0.000000000000000E+000 + T = 153.683885084170 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4706 -154.17565836 + -0.4879 -154.18336194 + -0.5010 -154.19481287 + -0.5272 -154.23627015 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.337761 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.317548 s ] [ CPU TIME: 1316.753215 s ] <<<<< .. + +* Energy of state 1 -153.7324487037168 +* S^2 of state 1 -0.1813153785240930E-17 +* Saved determinants 177 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.363869 s ] [ CPU TIME: 1319.956898 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.364145 s ] [ CPU TIME: 1319.977351 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7324487037168 + +.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.367746 s ] [ CPU TIME: 1320.235143 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.368016 s ] [ CPU TIME: 1320.255126 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 177 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1074288334697485E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -154.2182405429 0.827E-02 1.3488594544 0.1941166839 1.0630 + 171 -154.2314134215 0.00 1.3565096115 0.2028147946 1.4968 +========== ================= =========== =============== =============== ================= + n_d = 177 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.337826 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.897293 s ] [ CPU TIME: 1421.233371 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.337826 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.907837 s ] [ CPU TIME: 1421.914678 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2360202777816095 + +Summary at N_det = 177 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73244870 +# PT2 -0.49896472 0.00000000 +# rPT2 -0.41483088 0.00000000 +# +# E+PT2 -154.23141342 0.00000000 +# E+rPT2 -154.14727958 0.00000000 +# ============ ============================= + + N_det = 177 + N_states = 1 + N_sop = 52 + + * State 1 + < S^2 > = -1.813153785240930E-018 + E = -153.732448703717 + Variance = 1.35650961153963 + PT norm = 0.450349635908776 + PT2 = -0.498964717816819 + rPT2 = -0.414830878429651 + E+PT2 = -154.231413421534 +/- 0.000000000000000E+000 + E+rPT2 = -154.147279582146 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.450984416772 + Vee = 149.559247816569 + Vecp = 0.000000000000000E+000 + T = 153.709468289441 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4476 -154.18744200 + -0.4706 -154.18314577 + -0.4879 -154.18457593 + -0.5010 -154.18999325 + -0.5272 -154.21485934 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.407009 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.244584 s ] [ CPU TIME: 1445.715681 s ] <<<<< .. + +* Energy of state 1 -153.7716440286357 +* S^2 of state 1 0.6569264805368637E-18 +* Saved determinants 355 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 148 +* Number of unique alpha determinants 148 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.356095 s ] [ CPU TIME: 1453.369947 s ] <<<<< .. + +* Number of generators 355 + +.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.356374 s ] [ CPU TIME: 1453.390296 s ] <<<<< .. + +* Number of selectors 355 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7716440286357 + +.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.360583 s ] [ CPU TIME: 1453.683423 s ] <<<<< .. + +* Number of generators 355 + +.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.360841 s ] [ CPU TIME: 1453.701428 s ] <<<<< .. + +* Number of selectors 355 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 355 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1267069894820452E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1148082032 0.945E-01 1.0731698242 0.1238567865 1.3083 + 283 -154.2116953348 0.534E-02 1.2632274425 0.1683616573 2.3160 + 348 -154.2140541612 0.00 1.2667770638 0.1697884895 2.6607 +========== ================= =========== =============== =============== ================= + n_d = 355 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.407852 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.039005 s ] [ CPU TIME: 1640.566625 s ] <<<<< .. + +* Number of generators 355 + +.. >>>>> [ RES MEM : 3.407852 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.039284 s ] [ CPU TIME: 1640.586207 s ] <<<<< .. + +* Number of selectors 355 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3067580538398246 + +Summary at N_det = 355 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.77164403 +# PT2 -0.44241013 0.00000000 +# rPT2 -0.37819669 0.00000000 +# +# E+PT2 -154.21405416 0.00000000 +# E+rPT2 -154.14984072 0.00000000 +# ============ ============================= + + N_det = 355 + N_states = 1 + N_sop = 97 + + * State 1 + < S^2 > = 6.569264805368637E-019 + E = -153.771644028636 + Variance = 1.26677706382663 + PT norm = 0.412053988578769 + PT2 = -0.442410132590993 + rPT2 = -0.378196688171126 + E+PT2 = -154.214054161227 +/- 0.000000000000000E+000 + E+rPT2 = -154.149840716807 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.440481519651 + Vee = 149.487984507981 + Vecp = 0.000000000000000E+000 + T = 153.731033375989 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4148 -154.17628084 + -0.4476 -154.18113538 + -0.4706 -154.18074995 + -0.4879 -154.18199595 + -0.5010 -154.18544810 + -0.5272 -154.20119343 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.472716 s ] [ CPU TIME: 1671.063866 s ] <<<<< .. + +* Energy of state 1 -153.8188565269826 +* S^2 of state 1 0.8433031943021473E-18 +* Saved determinants 715 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 253 +* Number of unique alpha determinants 253 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.574337 s ] [ CPU TIME: 1677.861787 s ] <<<<< .. + +* Number of generators 715 + +.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.574628 s ] [ CPU TIME: 1677.882430 s ] <<<<< .. + +* Number of selectors 715 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8188565269826 + +.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.579064 s ] [ CPU TIME: 1678.191896 s ] <<<<< .. + +* Number of generators 715 + +.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.579390 s ] [ CPU TIME: 1678.215357 s ] <<<<< .. + +* Number of selectors 715 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 715 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1656965184956789E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1011280549 0.795E-01 0.9064064014 0.0976825429 1.9152 + 349 -154.1934035434 0.618E-02 1.1436142000 0.1342187733 2.9269 + 531 -154.1950350039 0.503E-02 1.1508735715 0.1345893826 3.9411 + 702 -154.1964192326 0.00 1.1492109645 0.1357133044 4.8702 +========== ================= =========== =============== =============== ================= + n_d = 715 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.394051 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.472514 s ] [ CPU TIME: 2018.849062 s ] <<<<< .. + +* Number of generators 715 + +.. >>>>> [ RES MEM : 3.394051 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.472816 s ] [ CPU TIME: 2018.869046 s ] <<<<< .. + +* Number of selectors 715 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3922488528226279 + +Summary at N_det = 715 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.81885653 +# PT2 -0.37756271 0.00000000 +# rPT2 -0.33244544 0.00000000 +# +# E+PT2 -154.19641923 0.00000000 +# E+rPT2 -154.15130196 0.00000000 +# ============ ============================= + + N_det = 715 + N_states = 1 + N_sop = 180 + + * State 1 + < S^2 > = 8.433031943021473E-019 + E = -153.818856526983 + Variance = 1.14921096453430 + PT norm = 0.368392866939347 + PT2 = -0.377562705598215 + rPT2 = -0.332445436829466 + E+PT2 = -154.196419232581 +/- 0.000000000000000E+000 + E+rPT2 = -154.151301963812 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.445103273571 + Vee = 149.416514796688 + Vecp = 0.000000000000000E+000 + T = 153.759912342856 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3782 -154.16191992 + -0.4148 -154.16753229 + -0.4476 -154.17253011 + -0.4706 -154.17412969 + -0.4879 -154.17586179 + -0.5010 -154.17862767 + -0.5272 -154.18920000 + =========== =================== + +* Number of unique alpha determinants 420 +* Number of unique beta determinants 420 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.559789 s ] [ CPU TIME: 2024.713392 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.560552 s ] [ CPU TIME: 2024.767182 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.561123 s ] [ CPU TIME: 2024.806989 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.561398 s ] [ CPU TIME: 2024.826346 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1432 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3264445811510086E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8188817694 0.000019 0.267E-01 + 2 -153.8720948244 0.000016 0.209E-02 + 3 -153.8730362257 0.000002 0.146E-03 + 4 -153.8731549138 0.000000 0.269E-05 + 5 -153.8731591861 0.000000 0.108E-06 + 6 -153.8731593728 0.000000 0.296E-08 + 7 -153.8731593790 0.000000 0.854E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.350151 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.613425 s ] [ CPU TIME: 2028.487613 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.350151 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.613744 s ] [ CPU TIME: 2028.510883 s ] <<<<< .. + +* Energy of state 1 -153.8731593790347 +* S^2 of state 1 0.3265844253018020E-10 +* Saved determinants 1432 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.693531 s ] [ CPU TIME: 2033.351171 s ] <<<<< .. + +* Number of generators 1431 + +.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.693833 s ] [ CPU TIME: 2033.373305 s ] <<<<< .. + +* Number of selectors 1431 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8731593790347 + +.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.703552 s ] [ CPU TIME: 2034.068306 s ] <<<<< .. + +* Number of generators 1431 + +.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.703836 s ] [ CPU TIME: 2034.089053 s ] <<<<< .. + +* Number of selectors 1431 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 1431 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2433679763227701E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1849192856 0.717E-03 1.0258589270 0.1024566832 3.3001 + 9 -154.1848128456 0.138E-03 1.0245548694 0.1024825366 4.4489 +========== ================= =========== =============== =============== ================= + n_d = 1432 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.352386 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.730684 s ] [ CPU TIME: 2380.366250 s ] <<<<< .. + +* Number of generators 1431 + +.. >>>>> [ RES MEM : 3.352386 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.730965 s ] [ CPU TIME: 2380.385682 s ] <<<<< .. + +* Number of selectors 1431 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4874230422213542 + +Summary at N_det = 1432 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87315938 +# PT2 -0.31171876 0.00013174 +# rPT2 -0.28274167 0.00011949 +# +# E+PT2 -154.18487814 0.00013174 +# E+rPT2 -154.15590105 0.00011949 +# ============ ============================= + + N_det = 1432 + N_states = 1 + N_sop = 343 + + * State 1 + < S^2 > = 3.265844253018020E-011 + E = -153.873159379035 + Variance = 1.02506275898180 + PT norm = 0.320134493902206 + PT2 = -0.311718758849692 + rPT2 = -0.282741669480954 + E+PT2 = -154.184878137884 +/- 1.317399872524448E-004 + E+rPT2 = -154.155901048516 +/- 1.194935590999086E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.439290925048 + Vee = 149.333149369164 + Vecp = 0.000000000000000E+000 + T = 153.783162569804 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3324 -154.18206311 + -0.3782 -154.17350899 + -0.4148 -154.17294678 + -0.4476 -154.17446075 + -0.4706 -154.17507981 + -0.4879 -154.17601606 + -0.5010 -154.17773018 + =========== =================== + +* Number of unique alpha determinants 730 +* Number of unique beta determinants 730 + +.. >>>>> [ RES MEM : 3.352440 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.791766 s ] [ CPU TIME: 2384.458505 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2868 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6084661930799484E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8732218252 0.000041 0.223E-01 + 2 -153.9259837396 0.000006 0.139E-02 + 3 -153.9267369608 0.000001 0.119E-03 + 4 -153.9268377251 0.000000 0.252E-05 + 5 -153.9268418904 0.000000 0.124E-06 + 6 -153.9268420811 0.000000 0.335E-08 + 7 -153.9268420872 0.000000 0.819E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.356449 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.841210 s ] [ CPU TIME: 2387.920130 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.356449 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.841513 s ] [ CPU TIME: 2387.942401 s ] <<<<< .. + +* Energy of state 1 -153.9268420871686 +* S^2 of state 1 0.3823916505126277E-10 +* Saved determinants 2868 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.961704 s ] [ CPU TIME: 2394.623937 s ] <<<<< .. + +* Number of generators 2864 + +.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.961998 s ] [ CPU TIME: 2394.645688 s ] <<<<< .. + +* Number of selectors 2864 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9268420871686 + +.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.971195 s ] [ CPU TIME: 2395.287308 s ] <<<<< .. + +* Number of generators 2864 + +.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.971477 s ] [ CPU TIME: 2395.307785 s ] <<<<< .. + +* Number of selectors 2864 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 2864 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3988965332508087E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1791625386 0.441E-03 0.8951611873 0.0765617354 6.0068 +========== ================= =========== =============== =============== ================= + n_d = 2868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.363480 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.534050 s ] [ CPU TIME: 2853.119413 s ] <<<<< .. + +* Number of generators 2864 + +.. >>>>> [ RES MEM : 3.363480 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.534345 s ] [ CPU TIME: 2853.139623 s ] <<<<< .. + +* Number of selectors 2864 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5796869908998422 + +Summary at N_det = 2868 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.92684209 +# PT2 -0.25174410 0.00018693 +# rPT2 -0.23387045 0.00017366 +# +# E+PT2 -154.17858619 0.00018693 +# E+rPT2 -154.16071253 0.00017366 +# ============ ============================= + + N_det = 2868 + N_states = 1 + N_sop = 652 + + * State 1 + < S^2 > = 3.823916505126277E-011 + E = -153.926842087169 + Variance = 0.892787408584553 + PT norm = 0.276451571715138 + PT2 = -0.251744104102044 + rPT2 = -0.233870445067002 + E+PT2 = -154.178586191271 +/- 1.869333957419523E-004 + E+rPT2 = -154.160712532236 +/- 1.736612526279276E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.433364969535 + Vee = 149.250533250973 + Vecp = 0.000000000000000E+000 + T = 153.806170024349 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2827 -154.18373761 + -0.3324 -154.18298822 + -0.3782 -154.17817418 + -0.4148 -154.17679522 + -0.4476 -154.17703205 + -0.4706 -154.17708712 + -0.4879 -154.17749651 + =========== =================== + +* Number of unique alpha determinants 1263 +* Number of unique beta determinants 1263 + +.. >>>>> [ RES MEM : 3.363808 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.593714 s ] [ CPU TIME: 2857.148460 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5739 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1146675646305084E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9268663022 0.000014 0.192E-01 + 2 -153.9780872125 0.000005 0.117E-02 + 3 -153.9788510244 0.000001 0.116E-03 + 4 -153.9789646301 0.000000 0.191E-05 + 5 -153.9789684467 0.000000 0.777E-07 + 6 -153.9789685829 0.000000 0.366E-08 + 7 -153.9789685895 0.000000 0.154E-09 + 8 -153.9789685898 0.000000 0.570E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.370739 GB ] [ VIRT MEM : 8.778851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.673204 s ] [ CPU TIME: 2862.772747 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.673677 s ] [ CPU TIME: 2862.806104 s ] <<<<< .. + +* Energy of state 1 -153.9789685898464 +* S^2 of state 1 0.1561693933385079E-11 +* Saved determinants 5739 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.966484 s ] [ CPU TIME: 2879.793319 s ] <<<<< .. + +* Number of generators 5734 + +.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.966792 s ] [ CPU TIME: 2879.815845 s ] <<<<< .. + +* Number of selectors 5734 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9789685898464 + +.. >>>>> [ RES MEM : 3.370483 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.974869 s ] [ CPU TIME: 2880.386485 s ] <<<<< .. + +* Number of generators 5734 + +.. >>>>> [ RES MEM : 3.370483 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.975158 s ] [ CPU TIME: 2880.407561 s ] <<<<< .. + +* Number of selectors 5734 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 5734 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7098422266542911E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1765487555 0.329E-03 0.7572824956 0.0552909843 11.1622 +========== ================= =========== =============== =============== ================= + n_d = 5739 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.413113 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.884881 s ] [ CPU TIME: 3719.532150 s ] <<<<< .. + +* Number of generators 5734 + +.. >>>>> [ RES MEM : 3.413113 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.885177 s ] [ CPU TIME: 3719.554502 s ] <<<<< .. + +* Number of selectors 5734 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6663998208945876 + +Summary at N_det = 5739 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97896859 +# PT2 -0.19795323 0.00015736 +# rPT2 -0.18756293 0.00014910 +# +# E+PT2 -154.17692182 0.00015736 +# E+rPT2 -154.16653152 0.00014910 +# ============ ============================= + + N_det = 5739 + N_states = 1 + N_sop = 1289 + + * State 1 + < S^2 > = 1.561693933385079E-012 + E = -153.978968589846 + Variance = 0.758561629246651 + PT norm = 0.235364194948001 + PT2 = -0.197953226551829 + rPT2 = -0.187562933233848 + E+PT2 = -154.176921816398 +/- 1.573641421566016E-004 + E+rPT2 = -154.166531523080 +/- 1.491043142001656E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.428826685375 + Vee = 149.170759695140 + Vecp = 0.000000000000000E+000 + T = 153.829278793345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2339 -154.19010064 + -0.2827 -154.18723607 + -0.3324 -154.18564721 + -0.3782 -154.18210857 + -0.4148 -154.18051795 + -0.4476 -154.18013359 + -0.4706 -154.17983445 + =========== =================== + +* Number of unique alpha determinants 2299 +* Number of unique beta determinants 2299 + +.. >>>>> [ RES MEM : 3.413837 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.955488 s ] [ CPU TIME: 3724.475525 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2214099466800690E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9789804846 0.000006 0.154E-01 + 2 -154.0238494192 0.000003 0.595E-03 + 3 -154.0246117224 0.000000 0.100E-03 + 4 -154.0246826947 0.000000 0.428E-05 + 5 -154.0246885736 0.000000 0.186E-06 + 6 -154.0246889151 0.000000 0.689E-08 + 7 -154.0246889303 0.000000 0.305E-09 + 8 -154.0246889310 0.000000 0.157E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.426552 GB ] [ VIRT MEM : 8.831005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.131515 s ] [ CPU TIME: 3737.084191 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.423561 GB ] [ VIRT MEM : 8.825867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.132294 s ] [ CPU TIME: 3737.140991 s ] <<<<< .. + +* Energy of state 1 -154.0246889310383 +* S^2 of state 1 0.4618866128568059E-11 +* Saved determinants 11480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.419624 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.516880 s ] [ CPU TIME: 3757.331736 s ] <<<<< .. + +* Number of generators 11464 + +.. >>>>> [ RES MEM : 3.419624 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.517191 s ] [ CPU TIME: 3757.354918 s ] <<<<< .. + +* Number of selectors 11464 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0246889310383 + +.. >>>>> [ RES MEM : 3.420555 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.525863 s ] [ CPU TIME: 3757.976676 s ] <<<<< .. + +* Number of generators 11464 + +.. >>>>> [ RES MEM : 3.420555 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.526167 s ] [ CPU TIME: 3757.999269 s ] <<<<< .. + +* Number of selectors 11464 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 11784 +* Number of fragmented tasks 320 +* Number of threads for PT2 72 +* Memory (Gb) 0.1331984671950340 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1766112217 0.372E-03 0.6294028156 0.0391073155 11.0287 + 14 -154.1765661350 0.134E-03 0.6299996585 0.0390587288 13.0693 + 18 -154.1766718099 0.147E-03 0.6305049735 0.0390820258 14.2293 +========== ================= =========== =============== =============== ================= + n_d = 11480 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.553207 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.374852 s ] [ CPU TIME: 4811.958144 s ] <<<<< .. + +* Number of generators 11464 + +.. >>>>> [ RES MEM : 3.553207 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.375156 s ] [ CPU TIME: 4811.980519 s ] <<<<< .. + +* Number of selectors 11464 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7418808167239207 + +Summary at N_det = 11480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.02468893 +# PT2 -0.15198288 0.00014702 +# rPT2 -0.14626649 0.00014149 +# +# E+PT2 -154.17667181 0.00014702 +# E+rPT2 -154.17095542 0.00014149 +# ============ ============================= + + N_det = 11480 + N_states = 1 + N_sop = 2500 + + * State 1 + < S^2 > = 4.618866128568059E-012 + E = -154.024688931038 + Variance = 0.630504973548780 + PT norm = 0.197691744335879 + PT2 = -0.151982878899294 + rPT2 = -0.146266488235533 + E+PT2 = -154.176671809938 +/- 1.470237676593385E-004 + E+rPT2 = -154.170955419274 +/- 1.414938994341439E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.459335013125 + Vee = 149.123694428298 + Vecp = 0.000000000000000E+000 + T = 153.861132046744 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1876 -154.18662427 + -0.2339 -154.18822544 + -0.2827 -154.18729703 + -0.3324 -154.18631402 + -0.3782 -154.18388346 + -0.4148 -154.18254024 + -0.4476 -154.18202944 + =========== =================== + +* Number of unique alpha determinants 4332 +* Number of unique beta determinants 4332 + +.. >>>>> [ RES MEM : 3.556217 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.488002 s ] [ CPU TIME: 4819.892490 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 22966 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4337956383824348E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0246909301 0.000001 0.100E-01 + 2 -154.0570510089 0.000001 0.395E-03 + 3 -154.0577352530 0.000000 0.525E-04 + 4 -154.0577919782 0.000000 0.615E-05 + 5 -154.0577989944 0.000000 0.792E-06 + 6 -154.0577999403 0.000000 0.338E-07 + 7 -154.0578000086 0.000000 0.192E-08 + 8 -154.0578000125 0.000000 0.104E-09 + 9 -154.0578000127 0.000000 0.571E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.584164 GB ] [ VIRT MEM : 8.968449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.019921 s ] [ CPU TIME: 4858.095650 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.574074 GB ] [ VIRT MEM : 8.952564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.021591 s ] [ CPU TIME: 4858.216431 s ] <<<<< .. + +* Energy of state 1 -154.0578000127418 +* S^2 of state 1 0.2324832926208627E-11 +* Saved determinants 22966 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.569675 GB ] [ VIRT MEM : 8.944084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.440826 s ] [ CPU TIME: 4877.265154 s ] <<<<< .. + +* Number of generators 22938 + +.. >>>>> [ RES MEM : 3.569675 GB ] [ VIRT MEM : 8.944084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.441167 s ] [ CPU TIME: 4877.290320 s ] <<<<< .. + +* Number of selectors 22938 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0578000127418 + +.. >>>>> [ RES MEM : 3.569977 GB ] [ VIRT MEM : 8.946838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.453987 s ] [ CPU TIME: 4878.210037 s ] <<<<< .. + +* Number of generators 22938 + +.. >>>>> [ RES MEM : 3.569977 GB ] [ VIRT MEM : 8.946838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.454309 s ] [ CPU TIME: 4878.233977 s ] <<<<< .. + +* Number of selectors 22938 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23582 +* Number of fragmented tasks 322 +* Number of threads for PT2 72 +* Memory (Gb) 0.2576331766694784 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1776412100 0.111E-02 0.5299139299 0.0288086067 14.4945 + 12 -154.1777716937 0.305E-03 0.5311566485 0.0288228748 15.9467 + 14 -154.1776393705 0.279E-03 0.5304624463 0.0287962639 17.4862 + 15 -154.1776889499 0.290E-03 0.5304835403 0.0288150720 18.7995 + 19 -154.1776234909 0.284E-03 0.5302033319 0.0288005291 20.0557 + 20 -154.1776120732 0.266E-03 0.5302935921 0.0287914628 21.3656 + 24 -154.1775579351 0.247E-03 0.5299558534 0.0287807978 22.9491 + 27 -154.1775761866 0.244E-03 0.5300041098 0.0287856364 24.2251 + 30 -154.1774521658 0.219E-03 0.5294497824 0.0287578723 26.6256 + 33 -154.1774353088 0.176E-03 0.5292034662 0.0287600509 28.1142 + 36 -154.1774323810 0.169E-03 0.5291599255 0.0287598654 29.2359 +========== ================= =========== =============== =============== ================= + n_d = 22966 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.803158 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.777713 s ] [ CPU TIME: 6963.658314 s ] <<<<< .. + +* Number of generators 22938 + +.. >>>>> [ RES MEM : 3.803158 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.778140 s ] [ CPU TIME: 6963.689587 s ] <<<<< .. + +* Number of selectors 22938 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7959127154677164 + +Summary at N_det = 22966 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.05780001 +# PT2 -0.11963237 0.00016910 +# rPT2 -0.11628794 0.00016437 +# +# E+PT2 -154.17743238 0.00016910 +# E+rPT2 -154.17408796 0.00016437 +# ============ ============================= + + N_det = 22966 + N_states = 1 + N_sop = 4875 + + * State 1 + < S^2 > = 2.324832926208627E-012 + E = -154.057800012742 + Variance = 0.529159925490565 + PT norm = 0.169587338430919 + PT2 = -0.119632368219987 + rPT2 = -0.116287942646926 + E+PT2 = -154.177432380962 +/- 1.690958242247874E-004 + E+rPT2 = -154.174087955389 +/- 1.643686052684982E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.451795545999 + Vee = 149.064850947712 + Vecp = 0.000000000000000E+000 + T = 153.879324978500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1463 -154.18623918 + -0.1876 -154.18644192 + -0.2339 -154.18747385 + -0.2827 -154.18708262 + -0.3324 -154.18645693 + -0.3782 -154.18470669 + -0.4148 -154.18362307 + =========== =================== + +* Number of unique alpha determinants 8675 +* Number of unique beta determinants 8675 + +.. >>>>> [ RES MEM : 3.804703 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.995916 s ] [ CPU TIME: 6979.102788 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 46000 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8675722777843475E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0578007166 0.000000 0.599E-02 + 2 -154.0782875111 0.000001 0.319E-03 + 3 -154.0788520676 0.000000 0.499E-04 + 4 -154.0789313416 0.000000 0.973E-05 + 5 -154.0789460977 0.000000 0.222E-05 + 6 -154.0789486463 0.000000 0.912E-07 + 7 -154.0789488381 0.000000 0.551E-08 + 8 -154.0789488502 0.000000 0.431E-09 + 9 -154.0789488511 0.000000 0.438E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.854931 GB ] [ VIRT MEM : 9.214062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.447442 s ] [ CPU TIME: 7083.353964 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.834396 GB ] [ VIRT MEM : 9.182316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.450391 s ] [ CPU TIME: 7083.566347 s ] <<<<< .. + +* Energy of state 1 -154.0789488511332 +* S^2 of state 1 0.7292752032747830E-11 +* Saved determinants 46000 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.817993 GB ] [ VIRT MEM : 9.161316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.103838 s ] [ CPU TIME: 7111.100977 s ] <<<<< .. + +* Number of generators 45880 + +.. >>>>> [ RES MEM : 3.817993 GB ] [ VIRT MEM : 9.161316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.104232 s ] [ CPU TIME: 7111.129656 s ] <<<<< .. + +* Number of selectors 45880 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0789488511332 + +.. >>>>> [ RES MEM : 3.823921 GB ] [ VIRT MEM : 9.166809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.125979 s ] [ CPU TIME: 7112.668878 s ] <<<<< .. + +* Number of generators 45880 + +.. >>>>> [ RES MEM : 3.823921 GB ] [ VIRT MEM : 9.166809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.126360 s ] [ CPU TIME: 7112.696636 s ] <<<<< .. + +* Number of selectors 45880 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 50686 +* Number of fragmented tasks 3858 +* Number of threads for PT2 72 +* Memory (Gb) 0.5071722403168678 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1773926891 0.763E-03 0.4551966231 0.0225563748 15.2864 + 6 -154.1775148128 0.350E-03 0.4568533160 0.0225540034 16.4773 + 8 -154.1784079969 0.632E-03 0.4614486259 0.0227335811 19.5003 + 9 -154.1787244663 0.641E-03 0.4626203786 0.0228178499 20.9836 + 12 -154.1788679420 0.484E-03 0.4633652085 0.0228514282 22.4504 + 14 -154.1785838426 0.395E-03 0.4623574107 0.0227675199 24.1224 + 17 -154.1786245958 0.344E-03 0.4625471041 0.0227788605 25.5313 + 19 -154.1785324925 0.318E-03 0.4621349516 0.0227559074 27.4674 + 20 -154.1785484950 0.302E-03 0.4623442224 0.0227543486 28.7214 + 23 -154.1784307943 0.260E-03 0.4617768429 0.0227298039 30.3913 + 25 -154.1784988977 0.244E-03 0.4619893786 0.0227489051 32.3365 + 28 -154.1784070390 0.221E-03 0.4615169867 0.0227302148 34.1043 + 30 -154.1784979173 0.227E-03 0.4620015986 0.0227472901 36.5462 + 32 -154.1784523707 0.206E-03 0.4616524811 0.0227424433 37.7385 + 34 -154.1784577816 0.192E-03 0.4617657046 0.0227395498 40.4193 + 39 -154.1784809500 0.179E-03 0.4621017748 0.0227364813 41.8427 + 41 -154.1785174846 0.179E-03 0.4623261919 0.0227433492 42.8573 + 42 -154.1785281751 0.175E-03 0.4623326810 0.0227465582 44.1434 +========== ================= =========== =============== =============== ================= + n_d = 46000 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.219536 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.633163 s ] [ CPU TIME: 10356.196639 s ] <<<<< .. + +* Number of generators 45880 + +.. >>>>> [ RES MEM : 4.219536 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.633625 s ] [ CPU TIME: 10356.229931 s ] <<<<< .. + +* Number of selectors 45880 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8297882876852434 + +Summary at N_det = 46000 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.07894885 +# PT2 -0.09957932 0.00017500 +# rPT2 -0.09736461 0.00017111 +# +# E+PT2 -154.17852818 0.00017500 +# E+rPT2 -154.17631347 0.00017111 +# ============ ============================= + + N_det = 46000 + N_states = 1 + N_sop = 9241 + + * State 1 + < S^2 > = 7.292752032747830E-012 + E = -154.078948851133 + Variance = 0.462332681020978 + PT norm = 0.150819621275645 + PT2 = -9.957932396961219E-002 + rPT2 = -9.736461411182330E-002 + E+PT2 = -154.178528175103 +/- 1.750000870500720E-004 + E+rPT2 = -154.176313465245 +/- 1.711079696661261E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.468793519055 + Vee = 149.036277581406 + Vecp = 0.000000000000000E+000 + T = 153.903747479471 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1163 -154.18776419 + -0.1463 -154.18687542 + -0.1876 -154.18672558 + -0.2339 -154.18736577 + -0.2827 -154.18710433 + -0.3324 -154.18662796 + -0.3782 -154.18525635 + =========== =================== + +* Number of unique alpha determinants 16756 +* Number of unique beta determinants 16756 + +.. >>>>> [ RES MEM : 4.224133 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.185037 s ] [ CPU TIME: 10395.232851 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 92001 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1716364361345768 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0789493900 0.000000 0.351E-02 + 2 -154.0910803251 0.000001 0.274E-03 + 3 -154.0914457557 0.000000 0.632E-04 + 4 -154.0915267343 0.000000 0.894E-05 + 5 -154.0915442003 0.000000 0.190E-05 + 6 -154.0915472546 0.000000 0.158E-06 + 7 -154.0915475901 0.000000 0.146E-07 + 8 -154.0915476227 0.000000 0.147E-08 + 9 -154.0915476260 0.000000 0.164E-09 + 10 -154.0915476264 0.000000 0.193E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.317093 GB ] [ VIRT MEM : 9.607876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.741660 s ] [ CPU TIME: 10718.706344 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.272053 GB ] [ VIRT MEM : 9.545368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.748071 s ] [ CPU TIME: 10719.168812 s ] <<<<< .. + +* Energy of state 1 -154.0915476263587 +* S^2 of state 1 0.1419926276644768E-11 +* Saved determinants 92001 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.237984 GB ] [ VIRT MEM : 9.506012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.940942 s ] [ CPU TIME: 10766.112921 s ] <<<<< .. + +* Number of generators 91587 + +.. >>>>> [ RES MEM : 4.237984 GB ] [ VIRT MEM : 9.506012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.941439 s ] [ CPU TIME: 10766.149637 s ] <<<<< .. + +* Number of selectors 91587 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.0915476263587 + +.. >>>>> [ RES MEM : 4.248894 GB ] [ VIRT MEM : 9.516968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.979613 s ] [ CPU TIME: 10768.890287 s ] <<<<< .. + +* Number of generators 91587 + +.. >>>>> [ RES MEM : 4.248894 GB ] [ VIRT MEM : 9.516968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.980120 s ] [ CPU TIME: 10768.927104 s ] <<<<< .. + +* Number of selectors 91587 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 102363 +* Number of fragmented tasks 4282 +* Number of threads for PT2 72 +* Memory (Gb) 1.005558526106179 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1803636717 0.232E-02 0.4264735551 0.0195228516 18.1585 + 4 -154.1806578969 0.163E-02 0.4281527893 0.0195914379 19.3060 + 5 -154.1798762135 0.150E-02 0.4245365881 0.0194103887 21.7745 + 6 -154.1795767085 0.122E-02 0.4231995185 0.0193380294 24.3055 + 7 -154.1799968186 0.110E-02 0.4257999413 0.0194171387 26.5285 + 8 -154.1798691176 0.902E-03 0.4249707124 0.0193977333 29.5520 + 9 -154.1801868398 0.861E-03 0.4266889669 0.0194558868 31.5166 + 12 -154.1802149200 0.587E-03 0.4273924765 0.0194351170 34.0235 + 13 -154.1800904628 0.569E-03 0.4266159623 0.0194198499 36.0525 + 14 -154.1801479406 0.507E-03 0.4265251011 0.0194495002 37.2815 + 17 -154.1802312407 0.420E-03 0.4267119772 0.0194753468 38.8859 + 19 -154.1800233806 0.398E-03 0.4259067377 0.0194210366 41.2673 + 20 -154.1799160435 0.374E-03 0.4253993327 0.0193979990 42.4069 + 23 -154.1797525178 0.333E-03 0.4246250996 0.0193645893 43.9465 + 24 -154.1798656424 0.338E-03 0.4252883468 0.0193823719 45.7455 + 27 -154.1798216289 0.313E-03 0.4248067677 0.0193824538 49.9555 + 28 -154.1798619347 0.305E-03 0.4250503490 0.0193901441 51.9419 + 30 -154.1799973463 0.330E-03 0.4256306970 0.0194229336 55.1813 + 33 -154.1799834574 0.300E-03 0.4253809628 0.0194266574 56.3252 + 34 -154.1800075556 0.292E-03 0.4255370986 0.0194304433 59.0115 + 39 -154.1800852566 0.241E-03 0.4258914961 0.0194487835 60.5848 + 41 -154.1800993164 0.222E-03 0.4259978132 0.0194508435 61.6474 + 43 -154.1801233131 0.210E-03 0.4261322869 0.0194544363 64.6495 + 44 -154.1801003256 0.205E-03 0.4260955385 0.0194470010 66.2444 + 48 -154.1801027751 0.189E-03 0.4260488119 0.0194499198 67.9416 + 49 -154.1800820514 0.187E-03 0.4258942568 0.0194470679 69.3546 + 52 -154.1799589235 0.198E-03 0.4252190114 0.0194233858 70.4866 + 56 -154.1798474990 0.195E-03 0.4246080017 0.0194021310 72.2745 + 59 -154.1798870642 0.185E-03 0.4248707797 0.0194075384 73.6836 + 60 -154.1798594974 0.183E-03 0.4247555697 0.0194013254 74.8485 + 67 -154.1799268945 0.164E-03 0.4250947943 0.0194135437 77.0921 + 71 -154.1799184028 0.149E-03 0.4249322067 0.0194152764 78.5604 + 74 -154.1799387622 0.147E-03 0.4250369862 0.0194188495 81.5877 + 80 -154.1799183811 0.139E-03 0.4249674111 0.0194134809 83.6368 +========== ================= =========== =============== =============== ================= + n_d = 92001 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.245197 GB ] [ VIRT MEM : 10.394703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.457748 s ] [ CPU TIME: 16941.598019 s ] <<<<< .. + +* Number of generators 91587 + +.. >>>>> [ RES MEM : 5.245197 GB ] [ VIRT MEM : 10.394703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.458702 s ] [ CPU TIME: 16941.666191 s ] <<<<< .. + +* Number of selectors 91587 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8489038037722534 + +Summary at N_det = 92001 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09154763 +# PT2 -0.08841062 0.00014017 +# rPT2 -0.08672637 0.00013750 +# +# E+PT2 -154.17995825 0.00014017 +# E+rPT2 -154.17827400 0.00013750 +# ============ ============================= + + N_det = 92001 + N_states = 1 + N_sop = 15973 + + * State 1 + < S^2 > = 1.419926276644768E-012 + E = -154.091547626359 + Variance = 0.425192638446140 + PT norm = 0.139356474064643 + PT2 = -8.841061937276544E-002 + rPT2 = -8.672637352386346E-002 + E+PT2 = -154.179958245731 +/- 1.401735080698700E-004 + E+rPT2 = -154.178273999883 +/- 1.375031654032578E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.458551751258 + Vee = 148.998169151754 + Vecp = 0.000000000000000E+000 + T = 153.919015366100 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0974 -154.19425691 + -0.1163 -154.19012340 + -0.1463 -154.18826284 + -0.1876 -154.18759073 + -0.2339 -154.18784550 + -0.2827 -154.18753103 + -0.3324 -154.18707165 + =========== =================== + +* Number of unique beta determinants 30613 +* Number of unique alpha determinants 30613 + +.. >>>>> [ RES MEM : 5.237217 GB ] [ VIRT MEM : 10.385246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.521434 s ] [ CPU TIME: 17017.608546 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 184008 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3345921561121941 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0915476754 0.000000 0.231E-02 + 2 -154.0997898969 0.000000 0.218E-03 + 3 -154.1000191425 0.000000 0.439E-04 + 4 -154.1000798446 0.000000 0.500E-05 + 5 -154.1000931878 0.000000 0.891E-06 + 6 -154.1000952834 0.000000 0.112E-06 + 7 -154.1000955334 0.000000 0.131E-07 + 8 -154.1000955615 0.000000 0.160E-08 + 9 -154.1000955651 0.000000 0.206E-09 + 10 -154.1000955656 0.000000 0.232E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.453827 GB ] [ VIRT MEM : 10.635693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.451683 s ] [ CPU TIME: 17720.377746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.363426 GB ] [ VIRT MEM : 10.511662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.472583 s ] [ CPU TIME: 17721.880006 s ] <<<<< .. + +* Energy of state 1 -154.1000955656121 +* S^2 of state 1 0.5220444624911874E-11 +* Saved determinants 184008 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.282894 GB ] [ VIRT MEM : 10.429138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.697239 s ] [ CPU TIME: 17783.914667 s ] <<<<< .. + +* Number of generators 182556 + +.. >>>>> [ RES MEM : 5.282894 GB ] [ VIRT MEM : 10.429138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.697999 s ] [ CPU TIME: 17783.968466 s ] <<<<< .. + +* Number of selectors 182556 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.1000955656121 + +.. >>>>> [ RES MEM : 5.291428 GB ] [ VIRT MEM : 10.440166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.802209 s ] [ CPU TIME: 17791.312958 s ] <<<<< .. + +* Number of generators 182556 + +.. >>>>> [ RES MEM : 5.291428 GB ] [ VIRT MEM : 10.440166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.802918 s ] [ CPU TIME: 17791.363805 s ] <<<<< .. + +* Number of selectors 182556 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 201804 +* Number of fragmented tasks 4711 +* Number of threads for PT2 72 +* Memory (Gb) 2.002336286455393 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1821064077 0.141E-02 0.4057089492 0.0174532221 32.2848 + 5 -154.1811773321 0.123E-02 0.4011610825 0.0172526178 34.6522 + 6 -154.1810689975 0.954E-03 0.3995498762 0.0172753456 38.5863 + 7 -154.1808978214 0.846E-03 0.3987743330 0.0172383319 45.2728 + 9 -154.1807081817 0.691E-03 0.3973571417 0.0172244470 47.5247 + 11 -154.1803016571 0.626E-03 0.3947419314 0.0171657164 53.3507 + 15 -154.1803628556 0.491E-03 0.3951860334 0.0171729335 57.6600 + 17 -154.1801945443 0.501E-03 0.3942082406 0.0171436284 61.3397 + 20 -154.1800849930 0.404E-03 0.3943450754 0.0170948441 63.0798 + 21 -154.1800218743 0.389E-03 0.3942613281 0.0170720729 65.4739 + 23 -154.1801285098 0.336E-03 0.3947874808 0.0170947381 66.6357 + 25 -154.1801242211 0.337E-03 0.3948540227 0.0170898720 69.7072 + 26 -154.1802637287 0.353E-03 0.3955506460 0.0171183267 72.9107 + 27 -154.1803591147 0.376E-03 0.3960186124 0.0171384116 74.2378 + 29 -154.1804178307 0.369E-03 0.3963608889 0.0171494524 76.4107 + 30 -154.1803513161 0.360E-03 0.3960465045 0.0171344563 77.6087 + 31 -154.1803788589 0.344E-03 0.3962665176 0.0171371397 80.4169 + 32 -154.1804233936 0.339E-03 0.3965072966 0.0171450571 81.7637 + 33 -154.1805606216 0.357E-03 0.3972121852 0.0171719841 86.0968 + 38 -154.1806750119 0.304E-03 0.3976023498 0.0172013439 89.0667 + 41 -154.1806426346 0.284E-03 0.3974353700 0.0171944877 90.9077 + 44 -154.1806852326 0.268E-03 0.3975305137 0.0172086563 94.9187 + 49 -154.1807191399 0.233E-03 0.3977292273 0.0172141120 98.8195 + 51 -154.1806671523 0.227E-03 0.3973987353 0.0172053944 100.1560 + 52 -154.1807365914 0.235E-03 0.3977395778 0.0172200505 101.6057 + 54 -154.1807957746 0.231E-03 0.3980404171 0.0172314345 102.7109 + 55 -154.1808440544 0.231E-03 0.3982962164 0.0172402440 104.7454 + 61 -154.1807943977 0.222E-03 0.3981147123 0.0172274805 108.5347 + 63 -154.1808425433 0.217E-03 0.3983361469 0.0172373182 109.7477 + 71 -154.1808956722 0.209E-03 0.3985094079 0.0172519755 111.3081 + 74 -154.1808584478 0.204E-03 0.3983482332 0.0172431029 116.1977 + 77 -154.1808049016 0.198E-03 0.3980535582 0.0172320977 119.1070 + 85 -154.1807628561 0.192E-03 0.3978295917 0.0172235035 121.1988 + 86 -154.1807350208 0.192E-03 0.3977147458 0.0172168464 123.0970 + 89 -154.1807058933 0.187E-03 0.3976357591 0.0172088222 124.6460 + 91 -154.1806817377 0.184E-03 0.3975350339 0.0172032417 127.7060 + 103 -154.1806074610 0.170E-03 0.3972167003 0.0171847849 131.6141 + 105 -154.1806378778 0.176E-03 0.3973906654 0.0171901408 132.9584 + 109 -154.1806622834 0.169E-03 0.3974598515 0.0171969106 137.1031 + 113 -154.1806247390 0.164E-03 0.3972563901 0.0171893089 139.1287 + 115 -154.1806161860 0.163E-03 0.3971920720 0.0171880444 140.5707 + 123 -154.1806602496 0.161E-03 0.3973377302 0.0171994471 145.8173 + 131 -154.1806738799 0.153E-03 0.3973337044 0.0172045951 151.9857 + 142 -154.1806649152 0.145E-03 0.3973074939 0.0172023662 156.1437 + 146 -154.1806332006 0.141E-03 0.3971706862 0.0171951343 158.0053 + 154 -154.1806237945 0.137E-03 0.3972029453 0.0171905573 160.8737 + 155 -154.1806267310 0.135E-03 0.3971595715 0.0171932902 163.8891 +========== ================= =========== =============== =============== ================= + n_d = 184008 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.172157 GB ] [ VIRT MEM : 11.091248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.326368 s ] [ CPU TIME: 29548.070740 s ] <<<<< .. + +* Number of generators 182556 + +.. >>>>> [ RES MEM : 6.172157 GB ] [ VIRT MEM : 11.091248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.327095 s ] [ CPU TIME: 29548.123608 s ] <<<<< .. + +* Number of selectors 182556 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8623370786815183 + +Summary at N_det = 184008 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10009557 +# PT2 -0.08051008 0.00013269 +# rPT2 -0.07914962 0.00013045 +# +# E+PT2 -154.18060565 0.00013269 +# E+rPT2 -154.17924519 0.00013045 +# ============ ============================= + + N_det = 184008 + N_states = 1 + N_sop = 25615 + + * State 1 + < S^2 > = 5.220444624911874E-012 + E = -154.100095565612 + Variance = 0.397077136095328 + PT norm = 0.131104821735646 + PT2 = -8.051008446187072E-002 + rPT2 = -7.914962319905719E-002 + E+PT2 = -154.180605650074 +/- 1.326872053358787E-004 + E+rPT2 = -154.179245188811 +/- 1.304450538819706E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.451979042704 + Vee = 148.971746664204 + Vecp = 0.000000000000000E+000 + T = 153.930317205843 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0867 -154.18939060 + -0.0974 -154.19219995 + -0.1163 -154.19035823 + -0.1463 -154.18877742 + -0.1876 -154.18803246 + -0.2339 -154.18812675 + -0.2827 -154.18780439 + =========== =================== + +* Number of unique beta determinants 54286 +* Number of unique alpha determinants 54286 + +.. >>>>> [ RES MEM : 6.255413 GB ] [ VIRT MEM : 11.178139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 425.768580 s ] [ CPU TIME: 29723.227900 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 368086 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6486507318913937 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1000956602 0.000000 0.182E-02 + 2 -154.1067885896 0.000000 0.173E-03 + 3 -154.1069561722 0.000000 0.261E-04 + 4 -154.1069936863 0.000000 0.245E-05 + 5 -154.1070000642 0.000000 0.492E-06 + 6 -154.1070012343 0.000000 0.891E-07 + 7 -154.1070014270 0.000000 0.103E-07 + 8 -154.1070014519 0.000000 0.171E-08 + 9 -154.1070014556 0.000000 0.265E-09 + 10 -154.1070014562 0.000000 0.408E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.634327 GB ] [ VIRT MEM : 11.622425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.785979 s ] [ CPU TIME: 31305.362512 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.288944 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.867239 s ] [ CPU TIME: 31311.197411 s ] <<<<< .. + +* Energy of state 1 -154.1070014561750 +* S^2 of state 1 0.1025007404647622E-10 +* Saved determinants 368086 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.294556 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.076065 s ] [ CPU TIME: 31396.841819 s ] <<<<< .. + +* Number of generators 364195 + +.. >>>>> [ RES MEM : 6.294556 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.077188 s ] [ CPU TIME: 31396.923229 s ] <<<<< .. + +* Number of selectors 364195 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 +* PT2 Energy denominator -154.1070014561750 + +.. >>>>> [ RES MEM : 6.347683 GB ] [ VIRT MEM : 11.265621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.246997 s ] [ CPU TIME: 31409.118234 s ] <<<<< .. + +* Number of generators 364195 + +.. >>>>> [ RES MEM : 6.347683 GB ] [ VIRT MEM : 11.265621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.248079 s ] [ CPU TIME: 31409.196696 s ] <<<<< .. + +* Number of selectors 364195 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 +* Number of tasks 399593 +* Number of fragmented tasks 4953 +* Number of threads for PT2 72 +* Memory (Gb) 3.996575123257935 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1803173181 0.627E-03 0.3683666855 0.0153426873 51.8913 + 4 -154.1802870058 0.460E-03 0.3689723427 0.0152971072 59.0059 + 6 -154.1803457279 0.462E-03 0.3701327773 0.0152716909 64.9570 + 7 -154.1808645262 0.654E-03 0.3722610155 0.0153980746 71.1434 + 9 -154.1811156163 0.533E-03 0.3735129943 0.0154547402 76.4985 + 10 -154.1810209294 0.498E-03 0.3729161478 0.0154365383 78.6922 + 13 -154.1812070245 0.422E-03 0.3739479628 0.0154677900 82.8270 + 14 -154.1813440552 0.438E-03 0.3743536488 0.0155060212 85.3680 + 15 -154.1814041891 0.418E-03 0.3744924174 0.0155259061 87.4074 + 18 -154.1814529046 0.375E-03 0.3747787083 0.0155336446 89.7604 + 19 -154.1813915548 0.360E-03 0.3744025659 0.0155244602 97.3653 + 22 -154.1813860505 0.434E-03 0.3744968621 0.0155164048 109.0889 + 27 -154.1810806030 0.420E-03 0.3726070840 0.0154670930 110.7310 + 28 -154.1810699509 0.405E-03 0.3727342770 0.0154585027 115.8130 + 32 -154.1810945174 0.358E-03 0.3729931366 0.0154573495 126.2470 + 35 -154.1811111058 0.327E-03 0.3731366130 0.0154593501 128.5566 + 36 -154.1810780272 0.315E-03 0.3730222243 0.0154497630 132.0620 + 39 -154.1811712437 0.301E-03 0.3735812847 0.0154659065 134.2340 + 41 -154.1810743841 0.295E-03 0.3730542317 0.0154477688 137.7440 + 43 -154.1811356283 0.284E-03 0.3734876414 0.0154565286 143.6490 + 50 -154.1813293042 0.263E-03 0.3742985367 0.0155025129 149.6380 + 52 -154.1813284360 0.262E-03 0.3742092291 0.0155052621 154.2430 + 54 -154.1812387604 0.260E-03 0.3737246536 0.0154881507 156.9770 + 63 -154.1811212904 0.231E-03 0.3732626398 0.0154594268 159.1441 + 65 -154.1811494529 0.225E-03 0.3734414925 0.0154641931 168.3971 + 74 -154.1809804921 0.204E-03 0.3727547390 0.0154239570 169.5172 + 78 -154.1810456432 0.199E-03 0.3729604483 0.0154417401 173.4040 + 82 -154.1810214468 0.193E-03 0.3728634753 0.0154360452 178.5022 + 86 -154.1809610177 0.187E-03 0.3726365957 0.0154207173 179.7670 + 87 -154.1809792832 0.186E-03 0.3727608661 0.0154232727 181.6689 + 89 -154.1810304079 0.184E-03 0.3730960110 0.0154311794 185.1069 + 93 -154.1810197985 0.177E-03 0.3730568175 0.0154287239 188.4482 + 97 -154.1809920497 0.174E-03 0.3729147080 0.0154227158 191.2720 + 105 -154.1809770754 0.169E-03 0.3729000455 0.0154180088 194.4573 + 109 -154.1809625616 0.164E-03 0.3728548056 0.0154141208 197.5390 + 110 -154.1809755278 0.163E-03 0.3729318975 0.0154162040 198.8340 + 111 -154.1809778263 0.161E-03 0.3729317883 0.0154171149 200.0956 + 123 -154.1809835736 0.156E-03 0.3729265810 0.0154194923 208.6842 + 124 -154.1810030437 0.158E-03 0.3729815573 0.0154248985 215.8900 + 126 -154.1810069051 0.155E-03 0.3729993222 0.0154255453 219.0543 + 141 -154.1810188882 0.148E-03 0.3730716191 0.0154276180 221.3803 + 146 -154.1810580397 0.147E-03 0.3733192781 0.0154338931 223.6010 + 147 -154.1810420780 0.147E-03 0.3732448116 0.0154304603 224.8470 + 149 -154.1810608008 0.150E-03 0.3733133210 0.0154355528 226.5605 + 152 -154.1810427869 0.147E-03 0.3732386575 0.0154314610 234.5860 + 158 -154.1810065224 0.143E-03 0.3730710874 0.0154235025 235.6418 + 160 -154.1809955345 0.142E-03 0.3730309742 0.0154206936 238.0762 + 165 -154.1809750818 0.140E-03 0.3728516036 0.0154190869 241.7808 + 169 -154.1809367258 0.137E-03 0.3726588797 0.0154113990 247.5536 + 181 -154.1808762017 0.132E-03 0.3723177463 0.0154000436 252.9369 +========== ================= =========== =============== =============== ================= + n_d = 368086 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.902489 GB ] [ VIRT MEM : 11.355877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 708.045030 s ] [ CPU TIME: 49603.660549 s ] <<<<< .. + +* Number of generators 364195 + +.. >>>>> [ RES MEM : 6.902489 GB ] [ VIRT MEM : 11.355877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 708.046149 s ] [ CPU TIME: 49603.740500 s ] <<<<< .. + +* Number of selectors 364195 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8735843290677260 + +Summary at N_det = 368086 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10700146 +# PT2 -0.07386679 0.00013092 +# rPT2 -0.07274655 0.00012894 +# +# E+PT2 -154.18086825 0.00013092 +# E+rPT2 -154.17974801 0.00012894 +# ============ ============================= + + N_det = 368086 + N_states = 1 + N_sop = 40331 + + * State 1 + < S^2 > = 1.025007404647622E-011 + E = -154.107001456175 + Variance = 0.372269725160424 + PT norm = 0.124093535393190 + PT2 = -7.386679360940911E-002 + rPT2 = -7.274655446585336E-002 + E+PT2 = -154.180868249784 +/- 1.309215233104716E-004 + E+rPT2 = -154.179748010641 +/- 1.289360111746415E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.453022895483 + Vee = 148.954547617597 + Vecp = 0.000000000000000E+000 + T = 153.941654214666 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0791 -154.18546067 + -0.0867 -154.18753048 + -0.0974 -154.19026186 + -0.1163 -154.18980421 + -0.1463 -154.18874674 + -0.1876 -154.18812268 + -0.2339 -154.18818114 + =========== =================== + +* Number of unique beta determinants 96545 +* Number of unique alpha determinants 96545 + +.. >>>>> [ RES MEM : 7.025337 GB ] [ VIRT MEM : 11.467724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 714.288819 s ] [ CPU TIME: 50048.498049 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 736191 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.261672459542751 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1070014643 0.000000 0.155E-02 + 2 -154.1128604993 0.000000 0.146E-03 + 3 -154.1129965873 0.000000 0.194E-04 + 4 -154.1130252448 0.000000 0.153E-05 + 5 -154.1130291042 0.000000 0.423E-06 + 6 -154.1130299072 0.000000 0.641E-07 + 7 -154.1130300628 0.000000 0.831E-08 + 8 -154.1130300837 0.000000 0.141E-08 + 9 -154.1130300870 0.000000 0.225E-09 + 10 -154.1130300876 0.000000 0.413E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.698593 GB ] [ VIRT MEM : 12.276260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.806202 s ] [ CPU TIME: 54056.743884 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.007633 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 772.889853 s ] [ CPU TIME: 54061.991690 s ] <<<<< .. + +* Energy of state 1 -154.1130300875709 +* S^2 of state 1 0.2003956236592434E-11 +* Saved determinants 736191 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.010380 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 781.145648 s ] [ CPU TIME: 54202.138966 s ] <<<<< .. + +* Number of generators 726459 + +.. >>>>> [ RES MEM : 7.010380 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 781.147549 s ] [ CPU TIME: 54202.277261 s ] <<<<< .. + +* Number of selectors 726459 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 +* PT2 Energy denominator -154.1130300875709 + +.. >>>>> [ RES MEM : 7.102825 GB ] [ VIRT MEM : 11.544777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 781.507946 s ] [ CPU TIME: 54228.159514 s ] <<<<< .. + +* Number of generators 726459 + +.. >>>>> [ RES MEM : 7.102825 GB ] [ VIRT MEM : 11.544777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 781.509824 s ] [ CPU TIME: 54228.295033 s ] <<<<< .. + +* Number of selectors 726459 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 +* Number of tasks 785634 +* Number of fragmented tasks 5185 +* Number of threads for PT2 72 +* Memory (Gb) 7.984474364407361 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1822440227 0.979E-03 0.3570451408 0.0140992115 90.3678 + 4 -154.1820063698 0.754E-03 0.3561997995 0.0140280008 102.9400 + 5 -154.1819126474 0.580E-03 0.3554006173 0.0140230402 104.3947 + 6 -154.1821412589 0.592E-03 0.3563921869 0.0140676110 112.8760 + 7 -154.1819908618 0.583E-03 0.3554729545 0.0140376830 117.2777 + 8 -154.1817460427 0.591E-03 0.3544234918 0.0139797684 125.9889 + 9 -154.1817581296 0.521E-03 0.3541770325 0.0139870964 142.5947 + 14 -154.1816362373 0.379E-03 0.3524667184 0.0140008291 146.3130 + 15 -154.1815955912 0.356E-03 0.3523814480 0.0139889669 148.8432 + 18 -154.1815893275 0.315E-03 0.3524590712 0.0139829978 159.9768 + 20 -154.1815370371 0.375E-03 0.3520223075 0.0139776309 174.0118 + 24 -154.1812883163 0.351E-03 0.3508946916 0.0139220208 176.4858 + 27 -154.1812969813 0.335E-03 0.3511404181 0.0139168109 199.2497 + 30 -154.1813251151 0.336E-03 0.3512153169 0.0139242523 207.2847 + 32 -154.1814801945 0.329E-03 0.3519676887 0.0139569100 209.1287 + 34 -154.1814762528 0.310E-03 0.3517773627 0.0139641442 220.7007 + 41 -154.1816862863 0.323E-03 0.3529343242 0.0140004237 225.1471 + 42 -154.1817275482 0.318E-03 0.3530749087 0.0140108077 242.3877 + 44 -154.1816503729 0.312E-03 0.3526816196 0.0139963622 246.8917 + 46 -154.1816554780 0.296E-03 0.3527743494 0.0139949403 261.4227 + 50 -154.1816900566 0.278E-03 0.3531320782 0.0139975937 262.6097 + 58 -154.1816725790 0.241E-03 0.3529162929 0.0139977903 272.7107 + 60 -154.1816672363 0.233E-03 0.3529451256 0.0139943483 274.1707 + 64 -154.1817011889 0.229E-03 0.3531287887 0.0140013249 290.1327 + 82 -154.1816734210 0.219E-03 0.3529419465 0.0139978248 293.9828 + 86 -154.1817759381 0.228E-03 0.3533921058 0.0140203142 304.6137 + 87 -154.1817955850 0.224E-03 0.3535219860 0.0140226480 308.4721 + 92 -154.1818216446 0.220E-03 0.3535482875 0.0140315123 317.4937 + 100 -154.1818275243 0.203E-03 0.3536134469 0.0140313823 323.4477 + 112 -154.1817518706 0.187E-03 0.3531529691 0.0140189160 326.6137 + 115 -154.1817430146 0.183E-03 0.3531423790 0.0140160106 336.7467 + 124 -154.1817668717 0.176E-03 0.3532279471 0.0140221510 340.5808 + 128 -154.1817918063 0.171E-03 0.3534076544 0.0140251248 346.1304 + 131 -154.1817599624 0.172E-03 0.3531671484 0.0140214143 365.7947 + 139 -154.1818011880 0.170E-03 0.3532861115 0.0140324453 367.6147 + 144 -154.1817845239 0.166E-03 0.3531976972 0.0140290138 381.8797 + 159 -154.1817663834 0.159E-03 0.3529812829 0.0140304314 387.9717 + 160 -154.1817900722 0.160E-03 0.3530726614 0.0140363408 394.1747 + 170 -154.1817912437 0.155E-03 0.3530549377 0.0140374398 397.0188 + 172 -154.1817750777 0.155E-03 0.3529595563 0.0140347992 409.0787 + 175 -154.1817879767 0.156E-03 0.3530326804 0.0140375420 414.9051 + 193 -154.1816994897 0.147E-03 0.3526650400 0.0140157101 417.6033 + 195 -154.1817149587 0.146E-03 0.3527585396 0.0140183328 425.6767 + 203 -154.1816923478 0.144E-03 0.3526383241 0.0140139839 437.0437 + 218 -154.1816744991 0.137E-03 0.3526406001 0.0140072821 441.6942 + 219 -154.1816959829 0.138E-03 0.3527582348 0.0140112552 444.3267 + 232 -154.1817071827 0.132E-03 0.3528147695 0.0140137392 448.2874 + 241 -154.1817090421 0.130E-03 0.3527977541 0.0140151044 464.5888 + 264 -154.1816564257 0.120E-03 0.3526440320 0.0140010091 472.6406 + 276 -154.1816522270 0.118E-03 0.3526601451 0.0139987989 487.9260 + 297 -154.1816593266 0.113E-03 0.3527210481 0.0139993346 491.8807 + 313 -154.1816544702 0.110E-03 0.3527524130 0.0139964504 505.9813 +========== ================= =========== =============== =============== ================= + n_d = 736191 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.035324 GB ] [ VIRT MEM : 11.638100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1290.076696 s ] [ CPU TIME: 90470.532204 s ] <<<<< .. + +* Number of generators 726459 + +.. >>>>> [ RES MEM : 8.035324 GB ] [ VIRT MEM : 11.638100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1290.078565 s ] [ CPU TIME: 90470.667980 s ] <<<<< .. + +* Number of selectors 726459 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8826343158855706 + +Summary at N_det = 736191 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11303009 +# PT2 -0.06859428 0.00010724 +# rPT2 -0.06764783 0.00010576 +# +# E+PT2 -154.18162437 0.00010724 +# E+rPT2 -154.18067792 0.00010576 +# ============ ============================= + + N_det = 736191 + N_states = 1 + N_sop = 64014 + + * State 1 + < S^2 > = 2.003956236592434E-012 + E = -154.113030087571 + Variance = 0.352587894951471 + PT norm = 0.118282708107798 + PT2 = -6.859427915602762E-002 + rPT2 = -6.764783193412721E-002 + E+PT2 = -154.181624366727 +/- 1.072436100325171E-004 + E+rPT2 = -154.180677919505 +/- 1.057638887200303E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.450527536235 + Vee = 148.936060107480 + Vecp = 0.000000000000000E+000 + T = 153.951617734139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0727 -154.19301558 + -0.0791 -154.18886508 + -0.0867 -154.18870569 + -0.0974 -154.19020473 + -0.1163 -154.18986429 + -0.1463 -154.18894341 + -0.1876 -154.18833221 + =========== =================== + +* Number of unique beta determinants 177210 +* Number of unique alpha determinants 177210 + +.. >>>>> [ RES MEM : 8.028858 GB ] [ VIRT MEM : 11.809776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1308.469847 s ] [ CPU TIME: 91763.819059 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1472391 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.476320292800665 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1130300942 0.000000 0.125E-02 + 2 -154.1178982358 0.000000 0.109E-03 + 3 -154.1180120622 0.000000 0.165E-04 + 4 -154.1180351751 0.000000 0.117E-05 + 5 -154.1180381381 0.000000 0.309E-06 + 6 -154.1180387019 0.000000 0.455E-07 + 7 -154.1180388155 0.000000 0.643E-08 + 8 -154.1180388319 0.000000 0.106E-08 + 9 -154.1180388345 0.000000 0.189E-09 + 10 -154.1180388350 0.000000 0.360E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.419365 GB ] [ VIRT MEM : 12.464119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1483.184974 s ] [ CPU TIME: 103704.799692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.037327 GB ] [ VIRT MEM : 10.817135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1483.350582 s ] [ CPU TIME: 103711.114260 s ] <<<<< .. + +* Energy of state 1 -154.1180388350124 +* S^2 of state 1 0.2404754284840021E-11 +* Saved determinants 1472391 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.925056 GB ] [ VIRT MEM : 10.706795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1499.831086 s ] [ CPU TIME: 103961.025617 s ] <<<<< .. + +* Number of generators 1448859 + +.. >>>>> [ RES MEM : 6.925056 GB ] [ VIRT MEM : 10.706795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1499.834568 s ] [ CPU TIME: 103961.276180 s ] <<<<< .. + +* Number of selectors 1448859 +* Number of comb teeth 100 +* pt2_n_tasks_max 145 +* PT2 Energy denominator -154.1180388350124 + +.. >>>>> [ RES MEM : 7.136543 GB ] [ VIRT MEM : 10.921280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1500.680382 s ] [ CPU TIME: 104019.207724 s ] <<<<< .. + +* Number of generators 1448859 + +.. >>>>> [ RES MEM : 7.136543 GB ] [ VIRT MEM : 10.921280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1500.683937 s ] [ CPU TIME: 104019.463859 s ] <<<<< .. + +* Number of selectors 1448859 +* Number of comb teeth 100 +* pt2_n_tasks_max 145 +* Number of tasks 1557820 +* Number of fragmented tasks 5444 +* Number of threads for PT2 72 +* Memory (Gb) 15.96010718096048 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1810155913 0.197E-02 0.3292624785 0.0126276920 189.8393 + 4 -154.1816297346 0.140E-02 0.3324647991 0.0127478511 240.6878 + 6 -154.1822217572 0.105E-02 0.3354637307 0.0128624292 259.6931 + 8 -154.1819427642 0.767E-03 0.3345964847 0.0127813903 272.1998 + 9 -154.1821236661 0.735E-03 0.3351168410 0.0128313796 285.5859 + 12 -154.1820102134 0.586E-03 0.3346455491 0.0128007813 295.3386 + 14 -154.1817335518 0.568E-03 0.3331223478 0.0127498115 318.8840 + 15 -154.1816690382 0.549E-03 0.3326714155 0.0127415650 320.5064 + 19 -154.1817895193 0.433E-03 0.3332302543 0.0127676668 362.3118 + 24 -154.1820815015 0.404E-03 0.3343824614 0.0128385405 373.0349 + 27 -154.1820604940 0.413E-03 0.3338706455 0.0128529599 416.2518 + 30 -154.1819795415 0.394E-03 0.3334627409 0.0128361201 422.3768 + 34 -154.1819984538 0.392E-03 0.3337390198 0.0128352671 432.6789 + 39 -154.1819687027 0.362E-03 0.3335453134 0.0128300801 435.6078 + 41 -154.1818904395 0.341E-03 0.3332757719 0.0128106926 451.1444 + 47 -154.1820643187 0.328E-03 0.3341936233 0.0128451778 460.9420 + 48 -154.1821120385 0.325E-03 0.3344670937 0.0128533171 469.0529 + 51 -154.1821562008 0.312E-03 0.3347834844 0.0128587322 498.6744 + 60 -154.1822011860 0.267E-03 0.3352311401 0.0128610190 501.1508 + 63 -154.1821812020 0.265E-03 0.3350167339 0.0128608904 516.7080 + 74 -154.1820802493 0.242E-03 0.3344927795 0.0128419500 525.2498 + 77 -154.1820670215 0.233E-03 0.3344495475 0.0128385207 542.6977 + 82 -154.1819989619 0.221E-03 0.3340424258 0.0128262462 544.0519 + 86 -154.1819431931 0.225E-03 0.3336767723 0.0128169808 557.9716 + 87 -154.1819591253 0.223E-03 0.3338106115 0.0128183708 560.5862 + 89 -154.1819975849 0.220E-03 0.3339692085 0.0128270058 602.1548 + 113 -154.1818523620 0.181E-03 0.3331100431 0.0128017410 611.9800 + 114 -154.1818752801 0.181E-03 0.3332182645 0.0128066585 618.3498 + 122 -154.1818195103 0.175E-03 0.3329963407 0.0127936204 625.7038 + 125 -154.1818237220 0.171E-03 0.3330122096 0.0127949935 635.0373 + 131 -154.1817412444 0.169E-03 0.3325945893 0.0127779000 646.5849 + 136 -154.1817763788 0.168E-03 0.3328647216 0.0127820805 666.3299 + 139 -154.1817419774 0.167E-03 0.3326792996 0.0127753819 667.7661 + 141 -154.1817823241 0.167E-03 0.3328976192 0.0127827745 675.7928 + 143 -154.1818211867 0.166E-03 0.3330862051 0.0127913088 679.7888 + 152 -154.1818155015 0.159E-03 0.3330436847 0.0127905979 686.1216 + 153 -154.1818459306 0.161E-03 0.3331829506 0.0127972372 690.7690 + 155 -154.1818476434 0.159E-03 0.3331945442 0.0127973225 692.4669 + 159 -154.1819096926 0.156E-03 0.3335483381 0.0128080461 708.8699 + 168 -154.1819437398 0.154E-03 0.3337569343 0.0128138182 711.7038 + 172 -154.1819709713 0.152E-03 0.3339106781 0.0128185291 733.0314 + 174 -154.1819433315 0.151E-03 0.3337566765 0.0128132510 740.1745 + 182 -154.1819789354 0.146E-03 0.3338812594 0.0128219461 744.9989 + 186 -154.1819582973 0.146E-03 0.3337717372 0.0128179366 760.2708 + 192 -154.1819448314 0.143E-03 0.3337089624 0.0128147933 765.8718 + 198 -154.1819029072 0.141E-03 0.3334806562 0.0128064502 795.3222 + 228 -154.1819199621 0.129E-03 0.3335726914 0.0128096062 799.5248 + 229 -154.1819255208 0.128E-03 0.3336116072 0.0128103250 808.7429 + 231 -154.1819348928 0.129E-03 0.3336660420 0.0128119995 820.8721 + 244 -154.1819289192 0.126E-03 0.3336405356 0.0128103824 844.0678 + 245 -154.1819336597 0.125E-03 0.3336719329 0.0128111024 849.5518 + 275 -154.1819480246 0.121E-03 0.3338132159 0.0128118353 852.9888 + 279 -154.1819632213 0.119E-03 0.3338827282 0.0128152328 864.7657 + 281 -154.1819445293 0.119E-03 0.3337807718 0.0128117282 879.0979 + 299 -154.1819348038 0.115E-03 0.3337523981 0.0128088493 889.4704 + 317 -154.1819586463 0.110E-03 0.3338270795 0.0128148569 901.7698 + 342 -154.1819323420 0.104E-03 0.3336293368 0.0128115752 955.9698 +========== ================= =========== =============== =============== ================= + n_d = 1472391 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.065575 GB ] [ VIRT MEM : 12.509247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2461.827242 s ] [ CPU TIME: 172493.188988 s ] <<<<< .. + +* Number of generators 1448859 + +.. >>>>> [ RES MEM : 9.065575 GB ] [ VIRT MEM : 12.509247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2461.830791 s ] [ CPU TIME: 172493.444532 s ] <<<<< .. + +* Number of selectors 1448859 +* Number of comb teeth 100 +* pt2_n_tasks_max 145 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8906270576860058 + +Summary at N_det = 1472391 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11803884 +# PT2 -0.06389865 0.00010254 +# rPT2 -0.06309028 0.00010125 +# +# E+PT2 -154.18193749 0.00010254 +# E+rPT2 -154.18112912 0.00010125 +# ============ ============================= + + N_det = 1472391 + N_states = 1 + N_sop = 104525 + + * State 1 + < S^2 > = 2.404754284840021E-012 + E = -154.118038835012 + Variance = 0.333649100408327 + PT norm = 0.113194157829675 + PT2 = -6.389865419232021E-002 + rPT2 = -6.309028360188323E-002 + E+PT2 = -154.181937489205 +/- 1.025435899653622E-004 + E+rPT2 = -154.181129118614 +/- 1.012463291167012E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.451390821092 + Vee = 148.922594462611 + Vecp = 0.000000000000000E+000 + T = 153.960937916424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0676 -154.18737508 + -0.0727 -154.19027223 + -0.0791 -154.18886993 + -0.0867 -154.18875542 + -0.0974 -154.18988422 + -0.1163 -154.18973185 + -0.1463 -154.18898717 + =========== =================== + +* Number of unique beta determinants 324055 +* Number of unique alpha determinants 324055 + +.. >>>>> [ RES MEM : 8.293858 GB ] [ VIRT MEM : 12.064220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2517.685298 s ] [ CPU TIME: 176417.101885 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2944784 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.862815737724304 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1180388406 0.000000 0.971E-03 + 2 -154.1219884437 0.000000 0.778E-04 + 3 -154.1220727931 0.000000 0.116E-04 + 4 -154.1220885772 0.000000 0.816E-06 + 5 -154.1220906033 0.000000 0.249E-06 + 6 -154.1220910553 0.000000 0.387E-07 + 7 -154.1220911544 0.000000 0.557E-08 + 8 -154.1220911688 0.000000 0.971E-09 + 9 -154.1220911713 0.000000 0.173E-09 + 10 -154.1220911717 0.000000 0.295E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.718430 GB ] [ VIRT MEM : 15.006046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.557599 s ] [ CPU TIME: 213718.688604 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.953915 GB ] [ VIRT MEM : 11.713554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.875069 s ] [ CPU TIME: 213725.601183 s ] <<<<< .. + +* Energy of state 1 -154.1220911717015 +* S^2 of state 1 0.2106437090750600E-11 +* Saved determinants 2944784 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.750397 GB ] [ VIRT MEM : 11.519344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3090.401949 s ] [ CPU TIME: 214166.534914 s ] <<<<< .. + +* Number of generators 2889471 + +.. >>>>> [ RES MEM : 7.750397 GB ] [ VIRT MEM : 11.519344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3090.408748 s ] [ CPU TIME: 214167.023921 s ] <<<<< .. + +* Number of selectors 2889471 +* Number of comb teeth 100 +* pt2_n_tasks_max 289 +* PT2 Energy denominator -154.1220911717015 + +.. >>>>> [ RES MEM : 8.109859 GB ] [ VIRT MEM : 11.882469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.085513 s ] [ CPU TIME: 214264.495287 s ] <<<<< .. + +* Number of generators 2889471 + +.. >>>>> [ RES MEM : 8.109859 GB ] [ VIRT MEM : 11.882469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.092295 s ] [ CPU TIME: 214264.983128 s ] <<<<< .. + +* Number of selectors 2889471 +* Number of comb teeth 100 +* pt2_n_tasks_max 289 +* Number of tasks 3078511 +* Number of fragmented tasks 5559 +* Number of threads for PT2 72 +* Memory (Gb) 27.64574187312275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1818133327 0.178E-02 0.3163378562 0.0117915700 337.8260 + 4 -154.1826855279 0.151E-02 0.3217574045 0.0119318013 450.9766 + 5 -154.1825458664 0.118E-02 0.3202104702 0.0119408559 494.7212 + 6 -154.1821119750 0.105E-02 0.3180540801 0.0118501325 511.0466 + 8 -154.1818063068 0.988E-03 0.3161007031 0.0118060760 556.2432 + 9 -154.1816940661 0.869E-03 0.3155769552 0.0117792622 600.6711 + 12 -154.1821850218 0.728E-03 0.3184077216 0.0118600478 641.2169 + 18 -154.1824757562 0.512E-03 0.3197901620 0.0119223159 665.6190 + 19 -154.1822786198 0.523E-03 0.3186190467 0.0118897197 669.5058 + 20 -154.1821511808 0.482E-03 0.3177226901 0.0118734257 741.3944 + 27 -154.1818655986 0.409E-03 0.3161026837 0.0118254821 821.6460 + 28 -154.1819537223 0.404E-03 0.3166511801 0.0118400646 824.9742 + 29 -154.1820174023 0.381E-03 0.3168839214 0.0118565007 826.0721 + 32 -154.1820732970 0.336E-03 0.3173924830 0.0118625570 859.6127 + 34 -154.1821294988 0.328E-03 0.3177962334 0.0118709113 861.5722 + 35 -154.1821596752 0.326E-03 0.3178552694 0.0118801906 899.0750 + 36 -154.1821946272 0.318E-03 0.3181553118 0.0118833956 905.0501 + 37 -154.1822293134 0.306E-03 0.3183604317 0.0118895149 920.5623 + 41 -154.1822731330 0.300E-03 0.3183180232 0.0119080950 945.3392 + 42 -154.1822383901 0.295E-03 0.3181173760 0.0119010476 948.8982 + 44 -154.1823260719 0.289E-03 0.3185227448 0.0119193592 960.7991 + 52 -154.1823107440 0.289E-03 0.3185665530 0.0119138993 962.2651 + 53 -154.1822761474 0.282E-03 0.3182919170 0.0119106933 984.8085 + 55 -154.1823265084 0.270E-03 0.3185928744 0.0119197787 992.7101 + 61 -154.1822621901 0.249E-03 0.3181646832 0.0119101636 1010.6944 + 63 -154.1823139421 0.245E-03 0.3184393673 0.0119198433 1032.6466 + 75 -154.1824315600 0.229E-03 0.3189879144 0.0119456376 1050.6059 + 76 -154.1824010671 0.228E-03 0.3188404993 0.0119393384 1054.7822 + 77 -154.1823708413 0.227E-03 0.3186958666 0.0119330636 1079.5941 + 78 -154.1823676241 0.224E-03 0.3187020988 0.0119316982 1096.4392 + 85 -154.1823090536 0.209E-03 0.3183160077 0.0119228643 1118.3921 + 90 -154.1822855887 0.202E-03 0.3181436434 0.0119188514 1129.5141 + 94 -154.1822952095 0.204E-03 0.3181119463 0.0119232070 1133.1162 + 97 -154.1822483768 0.201E-03 0.3178315616 0.0119153527 1148.3471 + 98 -154.1821955033 0.202E-03 0.3175481353 0.0119049687 1166.0281 + 105 -154.1822187983 0.197E-03 0.3176709379 0.0119096958 1180.6292 + 111 -154.1821811459 0.190E-03 0.3174585783 0.0119022141 1182.7683 + 113 -154.1821754986 0.187E-03 0.3174893586 0.0118989752 1188.7353 + 114 -154.1821779918 0.185E-03 0.3174923979 0.0118996139 1202.2321 + 119 -154.1821611025 0.180E-03 0.3173555068 0.0118975740 1207.6765 + 121 -154.1821569791 0.179E-03 0.3173245675 0.0118969597 1214.4672 + 123 -154.1821348369 0.177E-03 0.3172311970 0.0118919226 1238.3901 + 124 -154.1821578072 0.181E-03 0.3173289116 0.0118974557 1244.1573 + 127 -154.1821837988 0.180E-03 0.3174318566 0.0119040270 1256.0091 + 129 -154.1821981236 0.178E-03 0.3175546781 0.0119050532 1261.1832 + 135 -154.1822203873 0.169E-03 0.3177171986 0.0119074429 1280.4622 + 137 -154.1822265117 0.167E-03 0.3177223267 0.0119095686 1300.5151 + 144 -154.1822411974 0.159E-03 0.3178661695 0.0119104265 1357.1924 + 153 -154.1823260892 0.161E-03 0.3183406369 0.0119264091 1377.9641 + 162 -154.1824279991 0.161E-03 0.3189545358 0.0119433109 1389.0461 + 167 -154.1824491549 0.160E-03 0.3190432124 0.0119486128 1395.6277 + 171 -154.1824815011 0.161E-03 0.3191788784 0.0119561322 1397.3671 + 172 -154.1824668893 0.161E-03 0.3190877939 0.0119536779 1412.2091 + 177 -154.1824417630 0.159E-03 0.3189799546 0.0119479072 1416.0884 + 181 -154.1823997801 0.157E-03 0.3187468550 0.0119400097 1428.4505 + 182 -154.1824087772 0.156E-03 0.3187934126 0.0119418266 1434.2534 + 186 -154.1824227888 0.154E-03 0.3188661984 0.0119443302 1437.0911 + 190 -154.1824286278 0.150E-03 0.3189604397 0.0119430840 1457.7042 + 196 -154.1823999616 0.148E-03 0.3187673460 0.0119388436 1459.6681 + 197 -154.1824062638 0.148E-03 0.3188129810 0.0119396606 1480.7708 + 201 -154.1824115942 0.146E-03 0.3188657148 0.0119397478 1485.1921 + 203 -154.1823925637 0.145E-03 0.3187688912 0.0119360267 1498.6031 + 210 -154.1823774541 0.142E-03 0.3186815593 0.0119334497 1502.9431 + 216 -154.1823395829 0.140E-03 0.3184965579 0.0119260134 1528.8782 + 224 -154.1823317884 0.141E-03 0.3184593661 0.0119245469 1534.3981 + 227 -154.1823403963 0.140E-03 0.3185001822 0.0119264166 1546.5781 + 234 -154.1823237407 0.137E-03 0.3183831128 0.0119241088 1549.1281 + 237 -154.1823310671 0.136E-03 0.3183986487 0.0119262687 1570.2842 + 251 -154.1823400029 0.131E-03 0.3184221502 0.0119289073 1579.3661 + 253 -154.1823350441 0.130E-03 0.3183801348 0.0119284576 1581.5365 + 260 -154.1823895905 0.133E-03 0.3187034468 0.0119379715 1595.1988 + 266 -154.1823706159 0.130E-03 0.3186082481 0.0119341515 1596.3868 + 270 -154.1823640455 0.129E-03 0.3185661727 0.0119330354 1612.6094 + 272 -154.1823519154 0.128E-03 0.3185240317 0.0119300770 1625.7952 + 277 -154.1823485130 0.126E-03 0.3184668920 0.0119304858 1632.2082 + 281 -154.1823605655 0.129E-03 0.3185261715 0.0119329259 1642.8842 + 293 -154.1824402016 0.128E-03 0.3189508174 0.0119483953 1665.9475 + 294 -154.1824466073 0.128E-03 0.3189978420 0.0119492227 1681.8522 + 307 -154.1824368925 0.124E-03 0.3189606677 0.0119467477 1695.0135 + 322 -154.1824194576 0.118E-03 0.3188798218 0.0119433285 1700.4862 + 323 -154.1824159155 0.118E-03 0.3188621908 0.0119425808 1712.1408 + 331 -154.1824043208 0.117E-03 0.3188101563 0.0119400300 1724.9691 + 346 -154.1824610449 0.116E-03 0.3190885315 0.0119517813 1740.8052 + 359 -154.1824729510 0.114E-03 0.3191690005 0.0119536129 1752.5475 + 362 -154.1824529546 0.114E-03 0.3190574573 0.0119499044 1773.0041 + 378 -154.1824445499 0.109E-03 0.3190275949 0.0119476370 1780.5748 +========== ================= =========== =============== =============== ================= + n_d = 2944784 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.289558 GB ] [ VIRT MEM : 13.141453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4883.266984 s ] [ CPU TIME: 341193.852171 s ] <<<<< .. + +* Number of generators 2889471 + +.. >>>>> [ RES MEM : 10.289558 GB ] [ VIRT MEM : 13.141453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4883.273558 s ] [ CPU TIME: 341194.318390 s ] <<<<< .. + +* Number of selectors 2889471 +* Number of comb teeth 100 +* pt2_n_tasks_max 289 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8967250466502859 + +Summary at N_det = 2944784 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12209117 +# PT2 -0.06034673 0.00010799 +# rPT2 -0.05963433 0.00010671 +# +# E+PT2 -154.18243791 0.00010799 +# E+rPT2 -154.18172551 0.00010671 +# ============ ============================= + + N_det = 2944784 + N_states = 1 + N_sop = 165276 + + * State 1 + < S^2 > = 2.106437090750600E-012 + E = -154.122091171701 + Variance = 0.318996316413169 + PT norm = 0.109298333351843 + PT2 = -6.034673329995487E-002 + rPT2 = -5.963433405092756E-002 + E+PT2 = -154.182437905001 +/- 1.079864161914514E-004 + E+rPT2 = -154.181725505752 +/- 1.067116257000165E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.451400931196 + Vee = 148.911551841439 + Vecp = 0.000000000000000E+000 + T = 153.967938311011 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0631 -154.19201650 + -0.0676 -154.18936888 + -0.0727 -154.19039965 + -0.0791 -154.18933901 + -0.0867 -154.18909356 + -0.0974 -154.18989412 + -0.1163 -154.18976135 + =========== =================== + +* Number of unique beta determinants 564070 +* Number of unique alpha determinants 564070 + +.. >>>>> [ RES MEM : 10.130680 GB ] [ VIRT MEM : 13.958214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5064.422330 s ] [ CPU TIME: 353791.811641 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5889579 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.477254282683134 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1220911730 0.000000 0.926E-03 + 2 -154.1260687237 0.000000 0.767E-04 + 3 -154.1261477747 0.000000 0.100E-04 + 4 -154.1261611771 0.000000 0.600E-06 + 5 -154.1261625419 0.000000 0.166E-06 + 6 -154.1261628302 0.000000 0.217E-07 + 7 -154.1261628906 0.000000 0.389E-08 + 8 -154.1261629012 0.000000 0.680E-09 + 9 -154.1261629032 0.000000 0.137E-09 + 10 -154.1261629036 0.000000 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.281559 GB ] [ VIRT MEM : 20.156399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6838.667930 s ] [ CPU TIME: 476719.277131 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.577038 GB ] [ VIRT MEM : 13.397106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6839.284494 s ] [ CPU TIME: 476726.388747 s ] <<<<< .. + +* Energy of state 1 -154.1261629035502 +* S^2 of state 1 0.1546773934186589E-11 +* Saved determinants 5889579 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.623791 GB ] [ VIRT MEM : 13.475681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6904.872723 s ] [ CPU TIME: 477557.556933 s ] <<<<< .. + +* Number of generators 5768567 + +.. >>>>> [ RES MEM : 9.623791 GB ] [ VIRT MEM : 13.475681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6904.885529 s ] [ CPU TIME: 477558.478368 s ] <<<<< .. + +* Number of selectors 5768567 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1261629035502 + +.. >>>>> [ RES MEM : 10.645756 GB ] [ VIRT MEM : 14.504822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6908.662411 s ] [ CPU TIME: 477749.807885 s ] <<<<< .. + +* Number of generators 5768567 + +.. >>>>> [ RES MEM : 10.645756 GB ] [ VIRT MEM : 14.504822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6908.674576 s ] [ CPU TIME: 477749.819967 s ] <<<<< .. + +* Number of selectors 5768567 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6001970 +* Number of fragmented tasks 5606 +* Number of threads for PT2 72 +* Memory (Gb) 27.94661407951266 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1829367373 0.101E-02 0.3045372735 0.0110731126 678.3512 + 4 -154.1834670024 0.869E-03 0.3076554313 0.0111672105 767.3289 + 5 -154.1826789635 0.113E-02 0.3033932383 0.0110215084 851.4572 + 6 -154.1832100104 0.104E-02 0.3057853963 0.0111457394 912.3582 + 7 -154.1832534197 0.832E-03 0.3063805981 0.0111470861 933.4624 + 8 -154.1827023384 0.891E-03 0.3032900622 0.0110435674 1017.6748 + 9 -154.1824854751 0.796E-03 0.3021124166 0.0109990678 1096.2380 + 12 -154.1824084339 0.567E-03 0.3015550056 0.0109852923 1158.2565 + 14 -154.1823953535 0.515E-03 0.3016157414 0.0109781953 1258.6210 + 18 -154.1826060345 0.428E-03 0.3026123528 0.0110223155 1273.7174 + 19 -154.1826651814 0.409E-03 0.3031045613 0.0110284298 1284.4607 + 20 -154.1827046505 0.390E-03 0.3032526679 0.0110411120 1430.2174 + 27 -154.1831456046 0.364E-03 0.3055677084 0.0111274325 1524.0384 + 28 -154.1831020340 0.350E-03 0.3052894467 0.0111198527 1544.6523 + 30 -154.1828850205 0.338E-03 0.3035317901 0.0110988323 1602.9224 + 32 -154.1829634561 0.378E-03 0.3039015631 0.0111153151 1685.5046 + 34 -154.1828702241 0.360E-03 0.3032467133 0.0111015236 1691.3063 + 35 -154.1828089228 0.355E-03 0.3028479415 0.0110919906 1697.1176 + 36 -154.1826786537 0.363E-03 0.3022928296 0.0110621615 1700.6053 + 38 -154.1827902454 0.352E-03 0.3029620806 0.0110809271 1705.8486 + 39 -154.1829515354 0.379E-03 0.3036497027 0.0111179327 1756.0833 + 41 -154.1830154525 0.374E-03 0.3040509657 0.0111289453 1769.1144 + 42 -154.1829620476 0.375E-03 0.3037868114 0.0111180709 1807.3913 + 43 -154.1829162854 0.369E-03 0.3036629201 0.0111055203 1810.5967 + 44 -154.1829180120 0.353E-03 0.3037087040 0.0111040172 1827.2030 + 49 -154.1828364367 0.346E-03 0.3032870604 0.0110871941 1859.8637 + 52 -154.1826350622 0.335E-03 0.3021210275 0.0110516483 1875.7907 + 55 -154.1826187998 0.323E-03 0.3021236281 0.0110459324 1911.2854 + 58 -154.1825455936 0.313E-03 0.3017289173 0.0110325412 1925.4766 + 60 -154.1825383743 0.307E-03 0.3017018125 0.0110307876 1944.8434 + 62 -154.1825262432 0.302E-03 0.3015412523 0.0110323473 1966.8760 + 65 -154.1825394021 0.288E-03 0.3016333293 0.0110346917 2000.7930 + 71 -154.1826220963 0.278E-03 0.3020484868 0.0110514071 2002.5594 + 73 -154.1825841572 0.278E-03 0.3018213187 0.0110449636 2018.6654 + 74 -154.1825683952 0.275E-03 0.3017469113 0.0110417005 2032.9959 + 76 -154.1826191051 0.267E-03 0.3019916562 0.0110525060 2042.1641 + 77 -154.1825970965 0.264E-03 0.3018390541 0.0110492749 2054.2244 + 79 -154.1826477769 0.261E-03 0.3021125907 0.0110590589 2063.8903 + 81 -154.1826813145 0.256E-03 0.3022949994 0.0110660171 2097.4117 + 82 -154.1826485193 0.255E-03 0.3021275709 0.0110594060 2129.4343 + 84 -154.1825956612 0.252E-03 0.3018550641 0.0110488131 2137.5568 + 87 -154.1825418958 0.245E-03 0.3016053920 0.0110369812 2163.7553 + 91 -154.1825679635 0.237E-03 0.3017711536 0.0110416831 2197.5287 + 97 -154.1826314058 0.226E-03 0.3020498949 0.0110554815 2225.7803 + 101 -154.1827040473 0.219E-03 0.3024102760 0.0110706750 2257.0613 + 103 -154.1827157635 0.217E-03 0.3024535985 0.0110735259 2264.0454 + 109 -154.1827097040 0.210E-03 0.3023310667 0.0110751678 2297.1922 + 113 -154.1827178755 0.204E-03 0.3024663509 0.0110732761 2342.4337 + 114 -154.1826978369 0.203E-03 0.3023271838 0.0110705181 2349.9792 + 122 -154.1827012458 0.199E-03 0.3022546595 0.0110738155 2360.8172 + 124 -154.1826899907 0.196E-03 0.3021826704 0.0110719125 2411.6443 + 128 -154.1827015695 0.193E-03 0.3023245749 0.0110717541 2451.3333 + 134 -154.1826410956 0.190E-03 0.3020486956 0.0110574608 2459.8393 + 138 -154.1826915566 0.190E-03 0.3023812346 0.0110647998 2493.0094 + 143 -154.1826384055 0.185E-03 0.3020783810 0.0110550940 2507.5755 + 148 -154.1825770046 0.184E-03 0.3017421515 0.0110439553 2522.6875 + 150 -154.1825496568 0.183E-03 0.3015894639 0.0110388375 2538.4124 + 151 -154.1825380204 0.182E-03 0.3015121181 0.0110369692 2564.3873 + 152 -154.1825404149 0.181E-03 0.3014830437 0.0110388133 2587.9563 + 154 -154.1825577238 0.180E-03 0.3015453408 0.0110428950 2591.7793 + 156 -154.1825916569 0.178E-03 0.3017450425 0.0110484557 2608.1257 + 160 -154.1826000230 0.175E-03 0.3017733406 0.0110504554 2639.9957 + 163 -154.1826171734 0.173E-03 0.3018422259 0.0110542625 2643.2593 + 170 -154.1826266715 0.167E-03 0.3019017137 0.0110554151 2648.1033 + 171 -154.1826266729 0.166E-03 0.3018938273 0.0110556467 2676.9773 + 172 -154.1826093178 0.166E-03 0.3017967793 0.0110523764 2696.3594 + 175 -154.1826163894 0.163E-03 0.3018279138 0.0110541102 2731.7119 + 181 -154.1826397054 0.161E-03 0.3019291210 0.0110591047 2734.4496 + 182 -154.1826462309 0.160E-03 0.3019336986 0.0110613997 2743.5503 + 186 -154.1826478946 0.158E-03 0.3018809803 0.0110636945 2771.8549 + 194 -154.1826337198 0.154E-03 0.3017756718 0.0110617833 2794.7389 + 197 -154.1826490542 0.152E-03 0.3018308725 0.0110659003 2809.6605 + 201 -154.1826646083 0.153E-03 0.3018648176 0.0110705032 2813.5960 + 207 -154.1827307085 0.157E-03 0.3021564817 0.0110852400 2835.1914 + 213 -154.1827317075 0.153E-03 0.3021931020 0.0110845167 2849.4363 + 217 -154.1827432006 0.154E-03 0.3022625661 0.0110864610 2871.3043 + 218 -154.1827295213 0.154E-03 0.3021910297 0.0110837277 2875.3146 + 227 -154.1827118208 0.149E-03 0.3021442184 0.0110786206 2886.4413 + 229 -154.1827263528 0.148E-03 0.3022099682 0.0110817349 2916.8940 + 231 -154.1827200945 0.148E-03 0.3021768291 0.0110806274 2919.4898 + 234 -154.1827347084 0.149E-03 0.3022673099 0.0110827971 2946.5450 + 241 -154.1827396204 0.146E-03 0.3022678448 0.0110844582 2978.2877 + 254 -154.1828114147 0.147E-03 0.3026641392 0.0110979070 2998.8637 + 259 -154.1828075973 0.145E-03 0.3026399343 0.0110972813 3001.8784 + 260 -154.1827986418 0.144E-03 0.3025864316 0.0110957385 3018.1181 + 264 -154.1828202500 0.143E-03 0.3026803957 0.0111007110 3028.4093 + 267 -154.1828232177 0.142E-03 0.3026982038 0.0111010718 3042.6353 + 271 -154.1828117769 0.141E-03 0.3026539476 0.0110983187 3046.6483 + 272 -154.1828088341 0.140E-03 0.3026455524 0.0110974720 3067.7444 + 277 -154.1828046886 0.138E-03 0.3026319330 0.0110964215 3102.2844 + 293 -154.1827649991 0.135E-03 0.3023947920 0.0110894376 3125.0219 + 297 -154.1827654678 0.132E-03 0.3024066162 0.0110890822 3149.5283 + 302 -154.1827647197 0.131E-03 0.3023982860 0.0110889885 3160.1154 + 310 -154.1827959936 0.130E-03 0.3025499036 0.0110953819 3168.1294 + 314 -154.1828072239 0.129E-03 0.3026079506 0.0110973321 3171.5184 + 316 -154.1828142642 0.128E-03 0.3026412213 0.0110988195 3177.0194 + 320 -154.1827976534 0.127E-03 0.3025700276 0.0110951399 3209.3422 + 325 -154.1828280288 0.127E-03 0.3027281996 0.0111011388 3227.4765 + 342 -154.1828571531 0.124E-03 0.3028882301 0.0111070025 3233.0240 + 344 -154.1828634379 0.123E-03 0.3029308351 0.0111078411 3236.8608 + 351 -154.1828257480 0.120E-03 0.3027332425 0.0111004816 3251.6424 + 352 -154.1828332827 0.120E-03 0.3027795897 0.0111017407 3254.5477 + 357 -154.1828265578 0.118E-03 0.3027487333 0.0111001379 3273.8304 + 359 -154.1828155067 0.118E-03 0.3026905734 0.0110980208 3293.8626 + 374 -154.1827980223 0.115E-03 0.3026167811 0.0110941787 3314.1676 + 379 -154.1827905259 0.114E-03 0.3025822010 0.0110926108 3335.9123 + 384 -154.1827765954 0.113E-03 0.3025182960 0.0110894737 3374.4176 + 385 -154.1827822604 0.113E-03 0.3025483400 0.0110905411 3392.9502 + 418 -154.1828137889 0.106E-03 0.3027065707 0.0110967134 3417.2623 + 423 -154.1828191300 0.105E-03 0.3027333463 0.0110977875 3427.4796 + 438 -154.1828117595 0.102E-03 0.3027042119 0.0110961310 3449.2634 + 442 -154.1828053901 0.101E-03 0.3026740281 0.0110948199 3466.4781 + 454 -154.1828064244 0.994E-04 0.3026759761 0.0110950983 3470.4861 +========== ================= =========== =============== =============== ================= + n_d = 5889579 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.806175 GB ] [ VIRT MEM : 15.611034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10402.114391 s ] [ CPU TIME: 724219.511766 s ] <<<<< .. + +* Number of generators 5768567 + +.. >>>>> [ RES MEM : 12.806175 GB ] [ VIRT MEM : 15.611034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10402.127008 s ] [ CPU TIME: 724219.524296 s ] <<<<< .. + +* Number of selectors 5768567 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9030581007815849 + +Summary at N_det = 5889579 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12616290 +# PT2 -0.05664352 0.00009940 +# rPT2 -0.05602195 0.00009831 +# +# E+PT2 -154.18280642 0.00009940 +# E+rPT2 -154.18218486 0.00009831 +# ============ ============================= + + N_det = 5889579 + N_states = 1 + N_sop = 265888 + + * State 1 + < S^2 > = 1.546773934186589E-012 + E = -154.126162903550 + Variance = 0.302675976062039 + PT norm = 0.105333272628368 + PT2 = -5.664352085758954E-002 + rPT2 = -5.602195179420871E-002 + E+PT2 = -154.182806424408 +/- 9.940053458062868E-005 + E+rPT2 = -154.182184855344 +/- 9.830977792843946E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.451875354557 + Vee = 148.900465660574 + Vecp = 0.000000000000000E+000 + T = 153.975427183388 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0596 -154.18930859 + -0.0631 -154.19056914 + -0.0676 -154.18960207 + -0.0727 -154.19022639 + -0.0791 -154.18949218 + -0.0867 -154.18925178 + -0.0974 -154.18986386 + =========== =================== + +* Number of unique beta determinants 924295 +* Number of unique alpha determinants 924295 + +.. >>>>> [ RES MEM : 12.998398 GB ] [ VIRT MEM : 17.378014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11109.133489 s ] [ CPU TIME: 773342.217273 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11779195 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.35224328935146 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1261629045 0.000000 0.126E-02 + 2 -154.1316901288 0.000000 0.141E-03 + 3 -154.1318221216 0.000000 0.148E-04 + 4 -154.1318442396 0.000000 0.103E-05 + 5 -154.1318465043 0.000000 0.247E-06 + 6 -154.1318469631 0.000000 0.310E-07 + 7 -154.1318470512 0.000000 0.561E-08 + 8 -154.1318470667 0.000000 0.104E-08 + 9 -154.1318470696 0.000000 0.196E-09 + 10 -154.1318470702 0.000000 0.420E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.317963 GB ] [ VIRT MEM : 30.811108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18051.164518 s ] [ CPU TIME: 1255917.655035 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.909069 GB ] [ VIRT MEM : 17.294491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18052.380360 s ] [ CPU TIME: 1255925.245816 s ] <<<<< .. + +* Energy of state 1 -154.1318470701595 +* S^2 of state 1 0.3536229559747058E-11 +* Saved determinants 11779195 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.835732 GB ] [ VIRT MEM : 15.443069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18183.095755 s ] [ CPU TIME: 1257508.280179 s ] <<<<< .. + +* Number of generators 11542806 + +.. >>>>> [ RES MEM : 11.835732 GB ] [ VIRT MEM : 15.443069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18183.120835 s ] [ CPU TIME: 1257510.082075 s ] <<<<< .. + +* Number of selectors 11542806 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1318470701595 + +.. >>>>> [ RES MEM : 13.814781 GB ] [ VIRT MEM : 17.429234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18190.939117 s ] [ CPU TIME: 1257853.381057 s ] <<<<< .. + +* Number of generators 11542806 + +.. >>>>> [ RES MEM : 13.814781 GB ] [ VIRT MEM : 17.429234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18190.963291 s ] [ CPU TIME: 1257853.405116 s ] <<<<< .. + +* Number of selectors 11542806 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11776554 +* Number of fragmented tasks 5686 +* Number of threads for PT2 72 +* Memory (Gb) 28.54180757559836 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1825411648 0.166E-02 0.2739159857 0.0098176121 1056.2049 + 4 -154.1822089839 0.121E-02 0.2735209514 0.0097222413 1223.2356 + 5 -154.1817506845 0.108E-02 0.2713279979 0.0096340351 1301.3014 + 6 -154.1817191963 0.882E-03 0.2710977962 0.0096275217 1453.7107 + 7 -154.1821671825 0.889E-03 0.2730169268 0.0097295268 1531.1527 + 8 -154.1829783791 0.110E-02 0.2774830227 0.0098810953 1662.7125 + 9 -154.1829975653 0.966E-03 0.2776723348 0.0098816546 1785.6558 + 10 -154.1829875409 0.851E-03 0.2779357402 0.0098759075 1827.7936 + 11 -154.1830790952 0.774E-03 0.2779907363 0.0099062416 1853.3586 + 12 -154.1828453831 0.780E-03 0.2767327603 0.0098585985 1921.9281 + 13 -154.1830417445 0.741E-03 0.2776909952 0.0098991958 1997.9267 + 14 -154.1830909851 0.709E-03 0.2779558152 0.0099066548 2033.7720 + 15 -154.1830927963 0.659E-03 0.2779239530 0.0099057566 2074.9888 + 18 -154.1830000477 0.553E-03 0.2773264742 0.0098908055 2124.2766 + 19 -154.1830900685 0.530E-03 0.2775612375 0.0099177661 2229.2260 + 20 -154.1832570537 0.518E-03 0.2784709769 0.0099496105 2290.6196 + 21 -154.1830221172 0.547E-03 0.2770533515 0.0099097601 2307.2610 + 22 -154.1829798000 0.524E-03 0.2769542341 0.0098974541 2323.5547 + 23 -154.1830367359 0.504E-03 0.2772385463 0.0099099252 2397.4152 + 27 -154.1829006629 0.492E-03 0.2763205216 0.0098882332 2559.4870 + 28 -154.1829129304 0.474E-03 0.2763810884 0.0098903813 2609.6207 + 29 -154.1830207049 0.457E-03 0.2771769257 0.0099032604 2624.3106 + 30 -154.1830169356 0.440E-03 0.2771609156 0.0099016440 2739.5524 + 32 -154.1830515683 0.403E-03 0.2776656322 0.0098967434 2756.1827 + 33 -154.1830587758 0.391E-03 0.2776309239 0.0099000488 2825.6983 + 35 -154.1830578547 0.372E-03 0.2774985707 0.0099044122 2929.1787 + 36 -154.1829870612 0.375E-03 0.2771674228 0.0098895210 2967.2829 + 40 -154.1830844662 0.385E-03 0.2777295481 0.0099057323 2978.2309 + 41 -154.1830965004 0.375E-03 0.2778119139 0.0099073075 2993.6321 + 42 -154.1830747747 0.367E-03 0.2776816890 0.0099035085 3010.4026 + 43 -154.1831081797 0.361E-03 0.2777796323 0.0099128927 3013.9857 + 45 -154.1832419350 0.357E-03 0.2785210337 0.0099374442 3081.0929 + 48 -154.1830756699 0.353E-03 0.2776537607 0.0099050073 3133.1334 + 49 -154.1830615222 0.346E-03 0.2775901550 0.0099020132 3180.0157 + 50 -154.1830932833 0.336E-03 0.2777368560 0.0099085704 3181.4777 + 52 -154.1832571672 0.352E-03 0.2786461997 0.0099385489 3233.2008 + 58 -154.1832168417 0.325E-03 0.2783932488 0.0099301450 3286.8290 + 60 -154.1832674795 0.319E-03 0.2786062767 0.0099415401 3298.8267 + 61 -154.1832718445 0.314E-03 0.2785756691 0.0099444307 3320.6718 + 65 -154.1834106443 0.308E-03 0.2793013603 0.0099705818 3346.6293 + 68 -154.1834008981 0.306E-03 0.2793418156 0.0099653807 3386.1420 + 69 -154.1834153689 0.302E-03 0.2794012498 0.0099684261 3400.8979 + 73 -154.1834500497 0.290E-03 0.2797252274 0.0099702171 3438.7799 + 74 -154.1835135567 0.293E-03 0.2800572191 0.0099823028 3495.5836 + 77 -154.1836467515 0.305E-03 0.2807531277 0.0100077102 3544.8597 + 81 -154.1837550549 0.292E-03 0.2813547303 0.0100277271 3561.6118 + 82 -154.1837660114 0.290E-03 0.2813908120 0.0100303695 3564.8530 + 84 -154.1837120844 0.286E-03 0.2810499731 0.0100215128 3573.3067 + 86 -154.1837058975 0.280E-03 0.2810429825 0.0100197361 3641.1417 + 89 -154.1837198039 0.281E-03 0.2809678619 0.0100275108 3731.7850 + 95 -154.1837426822 0.268E-03 0.2812789241 0.0100261944 3761.7188 + 98 -154.1837064785 0.262E-03 0.2811175448 0.0100182330 3770.3226 + 100 -154.1837541802 0.263E-03 0.2814033644 0.0100260671 3774.3309 + 103 -154.1837218989 0.256E-03 0.2812112900 0.0100210329 3830.5769 + 105 -154.1837016304 0.253E-03 0.2810771914 0.0100178885 3874.3383 + 107 -154.1837571642 0.252E-03 0.2813760407 0.0100282753 3893.7466 + 110 -154.1838283490 0.249E-03 0.2818304790 0.0100398185 3942.9347 + 113 -154.1837959811 0.244E-03 0.2816763718 0.0100329505 3973.1769 + 118 -154.1837752229 0.236E-03 0.2816300473 0.0100266852 3981.5686 + 119 -154.1837365590 0.237E-03 0.2814454620 0.0100185752 3987.9617 + 120 -154.1837337980 0.235E-03 0.2814804048 0.0100167216 4009.4557 + 123 -154.1837447389 0.230E-03 0.2815141865 0.0100196018 4064.1486 + 125 -154.1837411899 0.230E-03 0.2815070449 0.0100184977 4095.9356 + 126 -154.1837387814 0.228E-03 0.2814897928 0.0100180815 4116.9029 + 131 -154.1837859863 0.229E-03 0.2817525489 0.0100268971 4124.7467 + 134 -154.1837708674 0.224E-03 0.2816160861 0.0100260198 4156.0798 + 135 -154.1838043867 0.222E-03 0.2818325003 0.0100313452 4186.7589 + 136 -154.1838144434 0.221E-03 0.2818829281 0.0100331790 4198.1889 + 138 -154.1837973582 0.218E-03 0.2818251336 0.0100287707 4199.5764 + 139 -154.1837977423 0.216E-03 0.2818414196 0.0100283840 4213.0479 + 141 -154.1838036765 0.213E-03 0.2818366024 0.0100302032 4255.3229 + 144 -154.1837814106 0.210E-03 0.2816766157 0.0100269618 4272.6545 + 148 -154.1838058385 0.207E-03 0.2817819424 0.0100323747 4311.1368 + 151 -154.1838284298 0.207E-03 0.2819154818 0.0100363947 4325.8142 + 152 -154.1838194966 0.206E-03 0.2818832117 0.0100341714 4378.4580 + 154 -154.1838371796 0.205E-03 0.2819696769 0.0100379406 4431.8856 + 156 -154.1838314049 0.201E-03 0.2819060752 0.0100379060 4448.4719 + 159 -154.1838617824 0.198E-03 0.2820835474 0.0100430492 4472.3887 + 167 -154.1838453816 0.192E-03 0.2819552274 0.0100408658 4530.8338 + 169 -154.1838345818 0.190E-03 0.2818947370 0.0100389650 4559.9427 + 170 -154.1838299358 0.190E-03 0.2818825735 0.0100376919 4563.3318 + 171 -154.1838212067 0.189E-03 0.2818059257 0.0100370729 4576.1557 + 173 -154.1838185893 0.187E-03 0.2817828450 0.0100369042 4589.7167 + 174 -154.1837976217 0.187E-03 0.2816679437 0.0100330484 4598.1276 + 176 -154.1837845015 0.185E-03 0.2816094555 0.0100301053 4628.0328 + 181 -154.1837548212 0.181E-03 0.2814295340 0.0100252884 4672.0896 + 188 -154.1837354908 0.179E-03 0.2813093138 0.0100218708 4675.3546 + 189 -154.1837393891 0.178E-03 0.2813320077 0.0100227331 4676.7357 + 190 -154.1837240271 0.177E-03 0.2812613416 0.0100194077 4738.7476 + 193 -154.1837487712 0.176E-03 0.2814410461 0.0100227653 4776.9617 + 197 -154.1837322938 0.175E-03 0.2813636734 0.0100193733 4780.6186 + 203 -154.1837332885 0.171E-03 0.2813590912 0.0100195493 4795.4131 + 205 -154.1837268068 0.170E-03 0.2812879579 0.0100194940 4803.1568 + 208 -154.1836698493 0.171E-03 0.2810065162 0.0100080622 4840.9586 + 214 -154.1836805365 0.167E-03 0.2810948118 0.0100092813 4854.1062 + 215 -154.1836784458 0.166E-03 0.2810815370 0.0100089580 4903.1935 + 220 -154.1836531477 0.163E-03 0.2809536915 0.0100038851 4918.6566 + 221 -154.1836411454 0.163E-03 0.2808830036 0.0100017794 4927.2962 + 224 -154.1836093631 0.162E-03 0.2807181911 0.0099955256 4928.7408 + 228 -154.1835959587 0.161E-03 0.2806364567 0.0099932005 4939.6046 + 229 -154.1835758227 0.161E-03 0.2805298855 0.0099893318 4984.5467 + 230 -154.1835796766 0.160E-03 0.2805582905 0.0099900242 4993.6537 + 232 -154.1835594809 0.160E-03 0.2804474905 0.0099862084 5028.8500 + 236 -154.1835653520 0.160E-03 0.2804398661 0.0099884786 5049.9995 + 245 -154.1834943723 0.158E-03 0.2800145441 0.0099764740 5077.1299 + 250 -154.1834889242 0.156E-03 0.2799893092 0.0099753745 5081.9706 + 251 -154.1834858400 0.155E-03 0.2799749190 0.0099747080 5094.2817 + 252 -154.1834846994 0.155E-03 0.2799726299 0.0099743053 5138.8716 + 260 -154.1834961122 0.151E-03 0.2800437146 0.0099763520 5201.5410 + 263 -154.1835197277 0.151E-03 0.2801739640 0.0099806991 5216.3019 + 267 -154.1835144297 0.148E-03 0.2801335436 0.0099800544 5234.9196 + 275 -154.1834959220 0.145E-03 0.2800653324 0.0099754166 5283.4247 + 288 -154.1834735516 0.141E-03 0.2799562487 0.0099706698 5328.7096 + 293 -154.1834640943 0.139E-03 0.2798888934 0.0099694318 5368.3806 + 299 -154.1834653463 0.140E-03 0.2799179605 0.0099690113 5381.0104 + 302 -154.1834369587 0.137E-03 0.2797353757 0.0099645781 5394.7505 + 308 -154.1834274488 0.135E-03 0.2796928003 0.0099623634 5423.4615 + 314 -154.1834424858 0.134E-03 0.2797559135 0.0099659409 5452.2406 + 317 -154.1834310423 0.133E-03 0.2796912458 0.0099637443 5460.0441 + 323 -154.1834484533 0.133E-03 0.2798257748 0.0099661889 5471.7208 + 328 -154.1834299308 0.131E-03 0.2797270644 0.0099626675 5499.3650 + 333 -154.1834002144 0.130E-03 0.2795719823 0.0099568964 5503.4586 + 335 -154.1834019410 0.130E-03 0.2795851990 0.0099571099 5504.5128 + 342 -154.1834231459 0.127E-03 0.2797064543 0.0099608381 5558.1247 + 343 -154.1834315188 0.127E-03 0.2797587622 0.0099621855 5576.4879 + 352 -154.1834003280 0.125E-03 0.2795894152 0.0099562206 5583.3916 + 356 -154.1834011467 0.124E-03 0.2796006842 0.0099561032 5596.5018 + 361 -154.1833953780 0.123E-03 0.2795772078 0.0099548854 5609.0427 + 362 -154.1834000804 0.123E-03 0.2795966042 0.0099559191 5610.9332 + 363 -154.1833897417 0.123E-03 0.2795372791 0.0099540587 5643.6361 + 371 -154.1833534683 0.121E-03 0.2793373225 0.0099472100 5659.1107 + 378 -154.1833707547 0.120E-03 0.2794399659 0.0099501527 5723.2616 + 388 -154.1833719732 0.119E-03 0.2794395187 0.0099507447 5768.4737 + 393 -154.1833525348 0.118E-03 0.2793426286 0.0099467555 5800.3872 + 402 -154.1833810657 0.118E-03 0.2795135042 0.0099519277 5821.4258 + 418 -154.1833489434 0.115E-03 0.2793381124 0.0099458428 5858.4159 + 424 -154.1833594607 0.113E-03 0.2793852518 0.0099480558 5866.4868 + 430 -154.1833476434 0.112E-03 0.2793165867 0.0099459678 5885.9225 + 439 -154.1833688458 0.111E-03 0.2794452020 0.0099495200 5893.4666 + 441 -154.1833610348 0.110E-03 0.2794039768 0.0099479862 5929.8126 + 452 -154.1833668756 0.109E-03 0.2794267289 0.0099494623 5953.7962 + 454 -154.1833561400 0.107E-03 0.2793771598 0.0099472068 5957.3442 + 462 -154.1833419805 0.106E-03 0.2792872367 0.0099448735 6011.7138 + 487 -154.1833582088 0.105E-03 0.2793788587 0.0099476899 6030.5339 + 489 -154.1833558402 0.104E-03 0.2793729335 0.0099469257 6068.2126 + 516 -154.1833627744 0.101E-03 0.2794005402 0.0099484629 6075.9902 + 517 -154.1833682957 0.101E-03 0.2794337992 0.0099494026 6110.4272 + 521 -154.1833614441 0.100E-03 0.2793891233 0.0099482544 6111.9854 + 525 -154.1833605679 0.992E-04 0.2793822585 0.0099481088 6113.2856 + 530 -154.1833663236 0.985E-04 0.2794098794 0.0099493844 6131.3957 + 531 -154.1833700728 0.983E-04 0.2794237377 0.0099503137 6154.2276 + 548 -154.1833861352 0.969E-04 0.2794977064 0.0099536862 6178.1358 + 552 -154.1833799407 0.964E-04 0.2794609328 0.0099525702 6197.9704 +========== ================= =========== =============== =============== ================= + n_d = 11779195 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.154896 GB ] [ VIRT MEM : 20.049999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24433.185513 s ] [ CPU TIME: 1699498.445460 s ] <<<<< .. + +* Number of generators 11542806 + +.. >>>>> [ RES MEM : 17.154896 GB ] [ VIRT MEM : 20.049999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24433.209694 s ] [ CPU TIME: 1699498.469527 s ] <<<<< .. + +* Number of selectors 11542806 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9118100817341890 + +Summary at N_det = 11779195 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13184707 +# PT2 -0.05153266 0.00009619 +# rPT2 -0.05102484 0.00009524 +# +# E+PT2 -154.18337973 0.00009619 +# E+rPT2 -154.18287191 0.00009524 +# ============ ============================= + + N_det = 11779195 + N_states = 1 + N_sop = 474442 + + * State 1 + < S^2 > = 3.536229559747058E-012 + E = -154.131847070160 + Variance = 0.279465681019837 + PT norm = 9.976157248145814E-002 + PT2 = -5.153266146182339E-002 + rPT2 = -5.102484327379454E-002 + E+PT2 = -154.183379731621 +/- 9.618595623141245E-005 + E+rPT2 = -154.182871913433 +/- 9.523811118282239E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.455451241413 + Vee = 148.886827508467 + Vecp = 0.000000000000000E+000 + T = 153.986957055743 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0560 -154.18988738 + -0.0596 -154.18967383 + -0.0631 -154.19015757 + -0.0676 -154.18973230 + -0.0727 -154.19010443 + -0.0791 -154.18960981 + -0.0867 -154.18939249 + =========== =================== + +* Number of unique beta determinants 1494015 +* Number of unique alpha determinants 1494015 + +.. >>>>> [ RES MEM : 17.720055 GB ] [ VIRT MEM : 23.086838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27386.205324 s ] [ CPU TIME: 1904610.927388 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 23558394 +* Number of threads for diagonalization 72 +* Memory(Gb) 35.65689772367477 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1318470704 0.000000 0.158E-02 + 2 -154.1389092963 0.000000 0.217E-03 + 3 -154.1391101250 0.000000 0.206E-04 + 4 -154.1391437110 0.000000 0.169E-05 + 5 -154.1391475089 0.000000 0.431E-06 + 6 -154.1391484232 0.000000 0.792E-07 + 7 -154.1391486441 0.000000 0.163E-07 + 8 -154.1391486867 0.000000 0.312E-08 + 9 -154.1391486955 0.000000 0.637E-09 + 10 -154.1391486973 0.000000 0.132E-09 + 11 -154.1391486976 0.000000 0.269E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 41.599457 GB ] [ VIRT MEM : 50.118591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59763.003371 s ] [ CPU TIME: 4145822.335320 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.552723 GB ] [ VIRT MEM : 22.911053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59765.508354 s ] [ CPU TIME: 4145830.443023 s ] <<<<< .. + +* Energy of state 1 -154.1391486976493 +* S^2 of state 1 0.2322271700376930E-11 +* Saved determinants 23558394 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.810520 GB ] [ VIRT MEM : 23.171280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60031.194408 s ] [ CPU TIME: 4148984.842374 s ] <<<<< .. + +* Number of generators 23100982 + +.. >>>>> [ RES MEM : 17.810520 GB ] [ VIRT MEM : 23.171280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60031.244575 s ] [ CPU TIME: 4148988.445833 s ] <<<<< .. + +* Number of selectors 23100982 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1391486976493 + +.. >>>>> [ RES MEM : 21.546112 GB ] [ VIRT MEM : 25.678669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60048.480359 s ] [ CPU TIME: 4149712.763705 s ] <<<<< .. + +* Number of generators 23100982 + +.. >>>>> [ RES MEM : 21.546112 GB ] [ VIRT MEM : 25.678669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60048.528347 s ] [ CPU TIME: 4149712.811524 s ] <<<<< .. + +* Number of selectors 23100982 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 23336538 +* Number of fragmented tasks 5827 +* Number of threads for PT2 72 +* Memory (Gb) 29.73245475865901 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1839687618 0.660E-03 0.2497956844 0.0084448662 1757.0113 + 4 -154.1847289437 0.866E-03 0.2544958041 0.0085674753 1942.0689 + 5 -154.1836321407 0.135E-02 0.2482033507 0.0083683731 2278.9445 + 6 -154.1834385100 0.110E-02 0.2463733177 0.0083530430 2478.0075 + 7 -154.1837992163 0.105E-02 0.2479264355 0.0084357163 2754.2723 + 8 -154.1834493692 0.872E-03 0.2461273233 0.0083681980 3001.8944 + 9 -154.1835939976 0.766E-03 0.2466433769 0.0084044086 3114.0508 + 10 -154.1837736854 0.698E-03 0.2470965686 0.0084553826 3224.6935 + 12 -154.1838964587 0.610E-03 0.2475313204 0.0084842618 3413.7941 + 14 -154.1842218898 0.542E-03 0.2493439389 0.0085439005 3519.0959 + 15 -154.1845690325 0.615E-03 0.2512289681 0.0086088534 3730.7416 + 18 -154.1844921172 0.544E-03 0.2506888996 0.0085988834 3917.6585 + 19 -154.1842483502 0.570E-03 0.2492913366 0.0085565966 3960.4277 + 20 -154.1840779828 0.567E-03 0.2485045351 0.0085200198 4109.3687 + 21 -154.1839876343 0.535E-03 0.2477458822 0.0085113190 4120.2367 + 22 -154.1839985827 0.510E-03 0.2477385440 0.0085166102 4161.2712 + 23 -154.1839314391 0.507E-03 0.2473009151 0.0085074157 4328.7315 + 24 -154.1840108735 0.492E-03 0.2478576867 0.0085171706 4330.5432 + 25 -154.1840457660 0.470E-03 0.2479423852 0.0085277612 4392.2836 + 26 -154.1840731752 0.453E-03 0.2482906895 0.0085262672 4446.5881 + 27 -154.1842668674 0.477E-03 0.2494727993 0.0085573748 4513.4990 + 29 -154.1844707861 0.454E-03 0.2506638241 0.0085926552 4716.3572 + 30 -154.1843675080 0.450E-03 0.2500589090 0.0085735221 4914.9375 + 32 -154.1845385660 0.466E-03 0.2511853701 0.0086001971 4946.7272 + 33 -154.1844696340 0.457E-03 0.2507866137 0.0085880109 5160.5376 + 37 -154.1844378795 0.422E-03 0.2506043821 0.0085809306 5223.8887 + 38 -154.1846095496 0.446E-03 0.2515900341 0.0086113914 5307.8012 + 39 -154.1846476210 0.434E-03 0.2518843800 0.0086162460 5414.0250 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0.0085621701 10972.6813 + 511 -154.1843483245 0.102E-03 0.2501261193 0.0085631103 11003.4727 + 513 -154.1843569188 0.102E-03 0.2501746804 0.0085646324 11012.7238 + 523 -154.1843723399 0.102E-03 0.2502702034 0.0085672020 11035.7929 + 534 -154.1843496930 0.100E-03 0.2501403443 0.0085631901 11096.8747 + 539 -154.1843553138 0.999E-04 0.2501704309 0.0085642382 11133.9287 + 544 -154.1843643052 0.100E-03 0.2502183477 0.0085659013 11155.5226 + 556 -154.1843769805 0.979E-04 0.2502734871 0.0085688497 11174.1148 + 558 -154.1843708114 0.978E-04 0.2502380893 0.0085677225 11190.1067 + 563 -154.1843821810 0.979E-04 0.2503141937 0.0085694375 11221.4758 + 564 -154.1843834763 0.977E-04 0.2503170162 0.0085697963 11288.7252 + 573 -154.1843630821 0.972E-04 0.2502020058 0.0085660554 11299.1196 + 583 -154.1843874598 0.969E-04 0.2503450905 0.0085704233 11308.2677 + 587 -154.1843838875 0.964E-04 0.2503119586 0.0085702012 11322.4922 + 593 -154.1843945218 0.966E-04 0.2503603121 0.0085724509 11324.2967 + 595 -154.1844005667 0.967E-04 0.2503928694 0.0085735348 11425.2276 + 611 -154.1843870925 0.948E-04 0.2503302395 0.0085706881 11450.4312 + 618 -154.1843686702 0.942E-04 0.2502222160 0.0085674706 11474.7788 + 627 -154.1843882529 0.939E-04 0.2503354291 0.0085709454 11500.6396 + 632 -154.1843892630 0.937E-04 0.2503387856 0.0085712065 11526.9336 + 638 -154.1843632825 0.934E-04 0.2502093928 0.0085659533 11544.4266 + 645 -154.1843534669 0.930E-04 0.2501481727 0.0085643571 11598.1786 + 656 -154.1843471044 0.923E-04 0.2501019064 0.0085635823 11643.8238 + 682 -154.1843566865 0.917E-04 0.2501798931 0.0085645663 11691.1496 + 684 -154.1843538080 0.915E-04 0.2501678416 0.0085639264 11692.2412 + 698 -154.1843495035 0.905E-04 0.2501190050 0.0085637043 11713.7236 + 704 -154.1843466832 0.901E-04 0.2500991491 0.0085633355 11719.9889 + 705 -154.1843448573 0.900E-04 0.2500874836 0.0085630568 11782.1647 + 715 -154.1843525297 0.890E-04 0.2501413476 0.0085640805 11783.1828 + 726 -154.1843595255 0.883E-04 0.2501814029 0.0085653006 11789.5106 + 735 -154.1843535698 0.876E-04 0.2501596205 0.0085639651 11830.4576 +========== ================= =========== =============== =============== ================= + n_d = 23558394 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.114315 GB ] [ VIRT MEM : 29.196976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71972.538105 s ] [ CPU TIME: 4993698.290279 s ] <<<<< .. + +* Number of generators 23100982 + +.. >>>>> [ RES MEM : 26.114315 GB ] [ VIRT MEM : 29.196976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71972.587884 s ] [ CPU TIME: 4993698.339888 s ] <<<<< .. + +* Number of selectors 23100982 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9226707129089428 + +Summary at N_det = 23558394 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13914870 +# PT2 -0.04521035 0.00008747 +# rPT2 -0.04482642 0.00008673 +# +# E+PT2 -154.18435904 0.00008747 +# E+rPT2 -154.18397512 0.00008673 +# ============ ============================= + + N_det = 23558394 + N_states = 1 + N_sop = 918225 + + * State 1 + < S^2 > = 2.322271700376930E-012 + E = -154.139148697649 + Variance = 0.250197533631455 + PT norm = 9.254585505360970E-002 + PT2 = -4.521034542813024E-002 + rPT2 = -4.482641901537237E-002 + E+PT2 = -154.184359043077 +/- 8.747272598962138E-005 + E+rPT2 = -154.183975116665 +/- 8.672990729214574E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.461756395953 + Vee = 148.870346697485 + Vecp = 0.000000000000000E+000 + T = 154.002441393774 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0510 -154.19195338 + -0.0560 -154.19114200 + -0.0596 -154.19071474 + -0.0631 -154.19073457 + -0.0676 -154.19035428 + -0.0727 -154.19044739 + -0.0791 -154.19002225 + =========== =================== + +* Number of unique beta determinants 2451060 +* Number of unique alpha determinants 2451060 + +.. >>>>> [ RES MEM : 28.976368 GB ] [ VIRT MEM : 36.110954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84179.143037 s ] [ CPU TIME: 5838339.184643 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 47116811 +* Number of threads for diagonalization 72 +* Memory(Gb) 69.72740865126252 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1391486977 0.000000 0.181E-02 + 2 -154.1473926954 0.000000 0.280E-03 + 3 -154.1476651307 0.000000 0.273E-04 + 4 -154.1477122248 0.000000 0.236E-05 + 5 -154.1477178818 0.000000 0.595E-06 + 6 -154.1477191748 0.000000 0.115E-06 + 7 -154.1477195261 0.000000 0.287E-07 + 8 -154.1477196087 0.000000 0.619E-08 + 9 -154.1477196267 0.000000 0.143E-08 + 10 -154.1477196309 0.000000 0.359E-09 + 11 -154.1477196319 0.000000 0.842E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 76.725452 GB ] [ VIRT MEM : 90.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216972.127882 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.632092 GB ] [ VIRT MEM : 35.759876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216977.165133 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1477196318847 +* S^2 of state 1 0.4618092932872559E-11 +* Saved determinants 47116811 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.562035 GB ] [ VIRT MEM : 30.625202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217503.580856 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 46226791 + +.. >>>>> [ RES MEM : 27.562035 GB ] [ VIRT MEM : 30.625202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217503.684764 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 46226791 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1477196318847 + +.. >>>>> [ RES MEM : 35.739063 GB ] [ VIRT MEM : 38.820843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217540.798686 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 46226791 + +.. >>>>> [ RES MEM : 35.739063 GB ] [ VIRT MEM : 38.820843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217540.897960 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 46226791 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 46465906 +* Number of fragmented tasks 6045 +* Number of threads for PT2 72 +* Memory (Gb) 32.11400666300207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1869027894 0.124E-02 0.2224351301 0.0072433105 2944.7137 + 4 -154.1863029773 0.111E-02 0.2190051294 0.0071380301 3439.5056 + 5 -154.1861017375 0.912E-03 0.2180194478 0.0070981411 3953.5586 + 6 -154.1860378934 0.736E-03 0.2181430856 0.0070719584 4391.5106 + 7 -154.1859616908 0.627E-03 0.2178570351 0.0070506507 4699.0720 + 8 -154.1855024859 0.690E-03 0.2157965450 0.0069528208 5106.7990 + 9 -154.1852748404 0.618E-03 0.2148475406 0.0068996089 5531.3380 + 10 -154.1856902395 0.712E-03 0.2171068753 0.0069756429 5686.3073 + 11 -154.1856768643 0.610E-03 0.2169806703 0.0069739713 5729.3038 + 12 -154.1858587272 0.600E-03 0.2176589169 0.0070180126 5865.2853 + 13 -154.1856942374 0.576E-03 0.2167059289 0.0069884766 5949.1828 + 14 -154.1857168096 0.547E-03 0.2164062572 0.0070071976 6217.4665 + 15 -154.1859332869 0.553E-03 0.2174350001 0.0070507768 6453.2711 + 17 -154.1854928245 0.571E-03 0.2149670381 0.0069694656 6597.5848 + 18 -154.1857246230 0.587E-03 0.2158746035 0.0070247059 6629.1639 + 19 -154.1856626414 0.568E-03 0.2154539664 0.0070156715 7041.7607 + 20 -154.1856043691 0.541E-03 0.2152827767 0.0070018289 7165.8673 + 21 -154.1855240101 0.523E-03 0.2148533017 0.0069860335 7333.2073 + 22 -154.1855121642 0.499E-03 0.2148102046 0.0069819856 7334.7885 + 23 -154.1852856497 0.518E-03 0.2135233690 0.0069395663 7363.5597 + 24 -154.1852377345 0.498E-03 0.2133571163 0.0069276009 7623.2770 + 25 -154.1852156736 0.478E-03 0.2132457058 0.0069233636 7726.6908 + 26 -154.1851260408 0.468E-03 0.2126252731 0.0069108809 7947.4036 + 27 -154.1852994887 0.483E-03 0.2135665447 0.0069428218 7970.8206 + 28 -154.1852712250 0.465E-03 0.2132377451 0.0069430586 8240.1472 + 29 -154.1853941636 0.466E-03 0.2139749427 0.0069646648 8356.0397 + 30 -154.1853903710 0.450E-03 0.2139751531 0.0069627579 8596.3807 + 31 -154.1853157255 0.441E-03 0.2135880854 0.0069484501 8672.2273 + 32 -154.1852548105 0.432E-03 0.2131757333 0.0069392311 8761.0687 + 33 -154.1853516760 0.425E-03 0.2138142274 0.0069543222 8984.8303 + 34 -154.1854449421 0.423E-03 0.2144166044 0.0069688267 9065.2796 + 35 -154.1854032011 0.413E-03 0.2141166759 0.0069626953 9360.7138 + 37 -154.1855277210 0.398E-03 0.2145892617 0.0069929981 9447.4073 + 38 -154.1856055283 0.386E-03 0.2149994739 0.0070070775 9471.2989 + 40 -154.1855835775 0.387E-03 0.2148891638 0.0070026862 9477.2033 + 41 -154.1856067565 0.380E-03 0.2148787360 0.0070109008 9640.7687 + 42 -154.1856080977 0.371E-03 0.2148763844 0.0070110719 9807.4446 + 43 -154.1857148100 0.378E-03 0.2155461917 0.0070290204 10003.5070 + 44 -154.1856632913 0.372E-03 0.2152413048 0.0070203287 10026.0738 + 46 -154.1857996285 0.396E-03 0.2161106649 0.0070418332 10143.8597 + 47 -154.1856988892 0.400E-03 0.2155492719 0.0070233031 10155.6987 + 48 -154.1857562588 0.398E-03 0.2159229176 0.0070319323 10218.9518 + 49 -154.1857465875 0.390E-03 0.2158283036 0.0070312767 10279.8325 + 50 -154.1857173301 0.383E-03 0.2156912143 0.0070249495 10388.9624 + 51 -154.1856714753 0.378E-03 0.2154344655 0.0070163679 10449.1729 + 52 -154.1857287793 0.375E-03 0.2157951850 0.0070254456 10472.7790 + 53 -154.1857467774 0.366E-03 0.2158887864 0.0070289518 10519.4341 + 54 -154.1857431916 0.359E-03 0.2158581421 0.0070286416 10632.4165 + 55 -154.1857496618 0.353E-03 0.2158723665 0.0070304177 10703.3064 + 57 -154.1857920862 0.351E-03 0.2162066525 0.0070349081 10718.6317 + 58 -154.1857582553 0.346E-03 0.2159977995 0.0070291493 10746.2909 + 59 -154.1857778808 0.340E-03 0.2159571942 0.0070375457 10792.7330 + 61 -154.1857970644 0.332E-03 0.2160689678 0.0070404210 10906.4987 + 62 -154.1857450522 0.331E-03 0.2157824984 0.0070307855 10965.4267 + 63 -154.1856898354 0.330E-03 0.2154156331 0.0070224433 11057.4225 + 68 -154.1855444346 0.330E-03 0.2144974546 0.0070001765 11132.5508 + 69 -154.1855238714 0.325E-03 0.2143581447 0.0069970087 11190.8031 + 70 -154.1854955297 0.322E-03 0.2141997998 0.0069916391 11221.5032 + 71 -154.1854686166 0.319E-03 0.2140330035 0.0069871047 11308.3527 + 73 -154.1854688556 0.308E-03 0.2140480185 0.0069865748 11344.6348 + 74 -154.1854842967 0.304E-03 0.2141654722 0.0069887662 11472.6167 + 77 -154.1855417728 0.294E-03 0.2145358967 0.0069974018 11539.0160 + 78 -154.1855018705 0.293E-03 0.2143213312 0.0069897522 11584.3475 + 80 -154.1855011265 0.286E-03 0.2142958672 0.0069901647 11715.8546 + 81 -154.1854598775 0.282E-03 0.2140853509 0.0069819269 11770.0202 + 82 -154.1854283481 0.280E-03 0.2138915878 0.0069763764 11840.1041 + 84 -154.1853872954 0.280E-03 0.2136371663 0.0069695176 11864.4846 + 85 -154.1854028945 0.277E-03 0.2136644601 0.0069740534 11906.1876 + 86 -154.1853694145 0.275E-03 0.2134521394 0.0069683960 11978.8938 + 87 -154.1853676592 0.272E-03 0.2134451173 0.0069679751 12019.2796 + 89 -154.1852970353 0.271E-03 0.2130582918 0.0069546353 12081.9807 + 90 -154.1853553716 0.274E-03 0.2133681768 0.0069657597 12088.0140 + 91 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0.2151857874 0.0069748631 22314.7857 + 876 -154.1855473167 0.858E-04 0.2152324023 0.0069763545 22346.1325 + 879 -154.1855468782 0.857E-04 0.2152267612 0.0069764054 22358.4991 + 880 -154.1855468935 0.856E-04 0.2152219770 0.0069765869 22379.1501 + 886 -154.1855421868 0.854E-04 0.2151953403 0.0069757097 22386.3707 + 891 -154.1855446755 0.841E-04 0.2152090148 0.0069762351 22437.2947 + 898 -154.1855447075 0.836E-04 0.2152092524 0.0069762035 22459.0117 + 904 -154.1855496803 0.834E-04 0.2152342109 0.0069771698 22493.8687 + 905 -154.1855538973 0.835E-04 0.2152594925 0.0069778767 22503.0456 + 918 -154.1855572312 0.829E-04 0.2152637174 0.0069789274 22556.4677 + 919 -154.1855592146 0.828E-04 0.2152736532 0.0069793045 22566.0672 + 929 -154.1855681966 0.823E-04 0.2153265085 0.0069807727 22605.4427 + 936 -154.1855615247 0.822E-04 0.2152858281 0.0069796359 22652.8636 + 951 -154.1855607665 0.815E-04 0.2152750329 0.0069796491 22674.0398 + 965 -154.1855484092 0.809E-04 0.2152070506 0.0069774073 22711.5241 + 974 -154.1855615364 0.794E-04 0.2152905239 0.0069794744 22734.7397 + 978 -154.1855630880 0.791E-04 0.2153034139 0.0069796196 22749.6779 + 983 -154.1855634010 0.789E-04 0.2153001076 0.0069797969 22772.5349 + 985 -154.1855566321 0.789E-04 0.2152618996 0.0069785699 22778.8639 + 986 -154.1855528614 0.789E-04 0.2152403319 0.0069778985 22782.2749 + 995 -154.1855420471 0.784E-04 0.2151770665 0.0069759916 22839.1769 + 1003 -154.1855373160 0.779E-04 0.2151550779 0.0069750194 22859.5571 + 1012 -154.1855492071 0.778E-04 0.2152306574 0.0069769260 22884.5660 + 1026 -154.1855401309 0.772E-04 0.2151679950 0.0069756358 22942.6253 + 1037 -154.1855295381 0.766E-04 0.2151091364 0.0069737171 22947.6368 + 1043 -154.1855211000 0.763E-04 0.2150567062 0.0069723561 23055.1956 + 1070 -154.1855385728 0.754E-04 0.2151579929 0.0069753452 23063.6400 + 1071 -154.1855328138 0.747E-04 0.2151366114 0.0069739184 23183.0900 + 1072 -154.1855317279 0.747E-04 0.2151289541 0.0069737540 23184.7515 +========== ================= =========== =============== =============== ================= + n_d = 47116811 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.510918 GB ] [ VIRT MEM : 40.057220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240902.109609 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 46226791 + +.. >>>>> [ RES MEM : 36.510918 GB ] [ VIRT MEM : 40.057220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240902.209675 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 46226791 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9353619032595026 + +Summary at N_det = 47116811 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14771963 +# PT2 -0.03781537 0.00007318 +# rPT2 -0.03755346 0.00007267 +# +# E+PT2 -154.18553501 0.00007318 +# E+rPT2 -154.18527309 0.00007267 +# ============ ============================= + + N_det = 47116811 + N_states = 1 + N_sop = 1919823 + + * State 1 + < S^2 > = 4.618092932872559E-012 + E = -154.147719631885 + Variance = 0.215141355118579 + PT norm = 8.351319970026701E-002 + PT2 = -3.781537408969653E-002 + rPT2 = -3.755345919630636E-002 + E+PT2 = -154.185535005974 +/- 7.317881637050696E-005 + E+rPT2 = -154.185273091081 +/- 7.267196902734338E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.467457025263 + Vee = 148.849051633825 + Vecp = 0.000000000000000E+000 + T = 154.020866152509 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0448 -154.19197510 + -0.0510 -154.19196647 + -0.0560 -154.19157881 + -0.0596 -154.19127193 + -0.0631 -154.19119238 + -0.0676 -154.19088980 + -0.0727 -154.19085496 + =========== =================== + +* Number of unique beta determinants 4096066 +* Number of unique alpha determinants 4096066 + +.. >>>>> [ RES MEM : 51.161499 GB ] [ VIRT MEM : 61.546638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287916.373559 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 94233642 +* Number of threads for diagonalization 72 +* Memory(Gb) 116.0106066577137 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.scf.out new file mode 100644 index 0000000..fb1cddc --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.scf.out @@ -0,0 +1,380 @@ +Date: 01/03/2021 01:56:57 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.212:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001247 s ] [ CPU TIME: 0.062288 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029339 s ] [ CPU TIME: 0.063211 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045526 s ] [ CPU TIME: 0.064099 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061171 s ] [ CPU TIME: 0.065264 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061717 s ] [ CPU TIME: 0.065606 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173308 s ] [ CPU TIME: 3.796958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182071 s ] [ CPU TIME: 4.176345 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186105 s ] [ CPU TIME: 4.337071 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188862 s ] [ CPU TIME: 4.455932 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193857 s ] [ CPU TIME: 4.680518 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209720 s ] [ CPU TIME: 5.393134 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212219 s ] [ CPU TIME: 5.506066 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214733 s ] [ CPU TIME: 5.619405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217180 s ] [ CPU TIME: 5.729635 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228333 s ] [ CPU TIME: 6.246256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242465 s ] [ CPU TIME: 6.928536 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243781 s ] [ CPU TIME: 6.993787 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321189 s ] [ CPU TIME: 11.051611 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321742 s ] [ CPU TIME: 11.081849 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322266 s ] [ CPU TIME: 11.110634 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352639 s ] [ CPU TIME: 12.747896 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354914 s ] [ CPU TIME: 12.874560 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355592 s ] [ CPU TIME: 12.912868 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 419.623571000000 s + wall time : 7.29554605484009 s ( x 57.5177742482496 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.295525 GB ] [ VIRT MEM : 5.517181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.788041 s ] [ CPU TIME: 442.050659 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.795091 s ] [ CPU TIME: 442.528794 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.795485 s ] [ CPU TIME: 442.557413 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.977780 s ] [ CPU TIME: 454.213718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.978053 s ] [ CPU TIME: 454.234307 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310055 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.058865 s ] [ CPU TIME: 460.037118 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310097 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.062227 s ] [ CPU TIME: 460.278768 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.064172 s ] [ CPU TIME: 460.418074 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.064765 s ] [ CPU TIME: 460.460692 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.065333 s ] [ CPU TIME: 460.501457 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.649055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.065710 s ] [ CPU TIME: 460.527777 s ] <<<<< .. + + Energy of the guess = -142.325816850081 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1 + 2 -153.4292256510 -1.6309056345 0.1957574309 0.0000000000 2 + 3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3 + 4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4 + 5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5 + 6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6 + 7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7 + 8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8 + 9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0 + 10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1 + 11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0 + 12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1 + 13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0 + 14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1 + 15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0 + 16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.314621 GB ] [ VIRT MEM : 5.649284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.633093 s ] [ CPU TIME: 758.040020 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3277521967 + 2 -11.3277103498 + 3 -11.1971569516 + 4 -11.1971180913 + 5 -1.1828747245 + 6 -0.9053673607 + 7 -0.8590355086 + 8 -0.7533710113 + 9 -0.6671485747 + 10 -0.5573041824 + 11 -0.5427708019 + 12 -0.4995805016 + 13 -0.4801212064 + 14 -0.2229855399 + 15 0.0209000953 + 16 0.0361880767 + 17 0.0390619643 + 18 0.0469614629 + 19 0.0585325171 + 20 0.1176808891 + 21 0.1226705671 + 22 0.1305973385 + 23 0.1328276187 + 24 0.1400389387 + 25 0.1518236493 + 26 0.1532265952 + 27 0.1542488497 + 28 0.1594823594 + 29 0.1597097535 + 30 0.1760416469 + 31 0.1785517905 + 32 0.1921800213 + 33 0.2537209678 + 34 0.2601333687 + 35 0.2694866943 + 36 0.3122617204 + 37 0.3264168513 + 38 0.3356747105 + 39 0.3442573228 + 40 0.3787537312 + 41 0.3869412008 + 42 0.4000404540 + 43 0.4141318545 + 44 0.4368012471 + 45 0.4377674154 + 46 0.4398195731 + 47 0.4704325943 + 48 0.4733597160 + 49 0.4857624189 + 50 0.5274936168 + 51 0.5314977413 + 52 0.5478139700 + 53 0.5659241605 + 54 0.5800769752 + 55 0.5951575747 + 56 0.6258834981 + 57 0.6284464009 + 58 0.6397205196 + 59 0.6410796529 + 60 0.6560095081 + 61 0.6724331927 + 62 0.6778354433 + 63 0.6933083966 + 64 0.7073333186 + 65 0.7222289056 + 66 0.7498116388 + 67 0.7837692785 + 68 0.8405259727 + 69 0.8430778357 + 70 0.8461378106 + 71 0.8475727637 + 72 0.8765294699 + 73 0.9050655021 + 74 1.0211323837 + 75 1.0326698385 + 76 1.0417720806 + 77 1.0486912778 + 78 1.0863393712 + 79 1.0888773850 + 80 1.1100223908 + 81 1.1170740653 + 82 1.1908149335 + 83 1.2855259909 + 84 1.3052916514 + 85 1.3527430492 + 86 1.3862233108 + 87 1.4331017038 + 88 1.4722289373 + 89 1.4898444871 + 90 1.5162309286 + 91 1.5710408390 + 92 1.6202672905 + 93 1.6343663974 + 94 1.6473431491 + 95 1.7131201888 + 96 1.7149907595 + 97 1.7231292521 + 98 1.7352287777 + 99 1.7428806563 + 100 1.8386883975 + 101 1.8726706563 + 102 1.8868915429 + 103 1.8885929783 + 104 1.9242765320 + 105 2.0282278908 + 106 2.0318782895 + 107 2.0600039507 + 108 2.1298026105 + 109 2.2310258332 + 110 2.2533721510 + 111 2.2710146189 + 112 2.2962492555 + 113 2.3008413259 + 114 2.3039390469 + 115 2.3567971024 + 116 2.3812363235 + 117 2.6241546210 + 118 2.7172450600 + 119 2.7255353705 + 120 2.7585142994 + 121 2.7754424674 + 122 2.7944695193 + 123 2.8550998657 + 124 3.0269561023 + 125 3.4516456718 + 126 3.6370132867 + 127 3.6975323113 + 128 4.4380993033 +======== ================ + + +.. >>>>> [ RES MEM : 0.314960 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.640478 s ] [ CPU TIME: 758.547734 s ] <<<<< .. + +* SCF energy -153.6042928164436 + +.. >>>>> [ RES MEM : 0.315079 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.780276 s ] [ CPU TIME: 767.047738 s ] <<<<< .. + +Wall time: 0:00:16 + diff --git a/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fci.out new file mode 100644 index 0000000..f77bc76 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fci.out @@ -0,0 +1,4115 @@ +Date: 01/03/2021 09:00:58 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.33:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017522 s ] [ CPU TIME: 2.546566 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032208 s ] [ CPU TIME: 3.451977 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045119 s ] [ CPU TIME: 4.258361 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065598 s ] [ CPU TIME: 5.545362 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020088 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109290 s ] [ CPU TIME: 8.435284 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112120 s ] [ CPU TIME: 8.620629 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116573 s ] [ CPU TIME: 8.876849 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120616 s ] [ CPU TIME: 9.112899 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124028 s ] [ CPU TIME: 9.338413 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125055 s ] [ CPU TIME: 9.409285 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219257 s ] [ CPU TIME: 14.119540 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222495 s ] [ CPU TIME: 14.336556 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022083 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225897 s ] [ CPU TIME: 14.564677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228654 s ] [ CPU TIME: 14.750023 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 423.890072000000 s + wall time : 7.25800299644470 s ( x 58.4031271697794 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.253899 GB ] [ VIRT MEM : 5.403835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.503194 s ] [ CPU TIME: 434.765893 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 2.941176 % in 6.37612891197205 s 352.582771301270 MB + 98.52941 % in 8.71341300010681 s 355.774089813232 MB + Molecular integrals provided: + Size of MO map 355.518581390381 MB + Number of MO integrals: 18583778 + cpu time : 591.428245000000 s + wall time : 10.4318871498108 s ( x 56.6942717560674 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.140621 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.833935 s ] [ CPU TIME: 1026.067221 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.140621 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.835589 s ] [ CPU TIME: 1026.184601 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141365 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.844618 s ] [ CPU TIME: 1026.825003 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141365 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.845295 s ] [ CPU TIME: 1026.873605 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144379 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.883299 s ] [ CPU TIME: 1029.570555 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.144650 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.067040 s ] [ CPU TIME: 1040.738037 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144650 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.067693 s ] [ CPU TIME: 1040.784788 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144897 GB ] [ VIRT MEM : 6.351696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.068858 s ] [ CPU TIME: 1040.859167 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.071968 s ] [ CPU TIME: 1041.053547 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.072574 s ] [ CPU TIME: 1041.097467 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.073879 s ] [ CPU TIME: 1041.189080 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.074521 s ] [ CPU TIME: 1041.234344 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.286301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.213539 s ] [ CPU TIME: 1107.645192 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.286301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.215519 s ] [ CPU TIME: 1107.655947 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.654584 s ] [ CPU TIME: 1109.643143 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.655649 s ] [ CPU TIME: 1109.714583 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.795162 s ] [ CPU TIME: 1119.242719 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.812088 s ] [ CPU TIME: 1120.424326 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.048195 s ] [ CPU TIME: 1135.894708 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.069607 s ] [ CPU TIME: 1137.376056 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.070559 s ] [ CPU TIME: 1137.376470 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.071329 s ] [ CPU TIME: 1137.376904 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.071521 s ] [ CPU TIME: 1137.377037 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.072365 s ] [ CPU TIME: 1137.377460 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.096292 s ] [ CPU TIME: 1138.892490 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.097451 s ] [ CPU TIME: 1138.972836 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.121237 s ] [ CPU TIME: 1140.646917 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.128376 s ] [ CPU TIME: 1141.149391 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.072910 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.131496 s ] [ CPU TIME: 1141.369707 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.073311 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.132391 s ] [ CPU TIME: 1141.423950 s ] <<<<< .. + +* Energy of state 1 -153.6641098108884 +* S^2 of state 1 2.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.700920 s ] [ CPU TIME: 1161.402761 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.701698 s ] [ CPU TIME: 1161.457006 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.703688 s ] [ CPU TIME: 1161.595625 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.704117 s ] [ CPU TIME: 1161.625747 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.704391 s ] [ CPU TIME: 1161.645332 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6641098108884 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076019 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.742673 s ] [ CPU TIME: 1163.567499 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076500 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.697768 s ] [ CPU TIME: 1176.305190 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.076694 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.703042 s ] [ CPU TIME: 1176.667680 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.076748 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.914033 s ] [ CPU TIME: 1191.381419 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1969607635110216E-10 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66410981 +# PT2 -0.62269698 0.00000000 +# rPT2 -0.47619454 0.00000000 +# +# E+PT2 -154.28680679 0.00000000 +# E+rPT2 -154.14030436 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.664109810888 + Variance = 1.61674962550318 + PT norm = 0.554664293110410 + PT2 = -0.622696976508511 + rPT2 = -0.476194544774079 + E+PT2 = -154.286806787397 +/- 0.000000000000000E+000 + E+rPT2 = -154.140304355662 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076748 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.915732 s ] [ CPU TIME: 1191.500784 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.447024648530 + Vee = 149.812720055318 + Vecp = 0.000000000000000E+000 + T = 153.520375175280 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.933288 s ] [ CPU TIME: 1192.694046 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.935900 s ] [ CPU TIME: 1192.868592 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.938389 s ] [ CPU TIME: 1193.035940 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.077023 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.219434 s ] [ CPU TIME: 1212.759863 s ] <<<<< .. + +* Energy of state 1 -153.6853428169694 +* S^2 of state 1 2.000000000000000 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.077198 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.443855 s ] [ CPU TIME: 1242.136837 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.077198 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.444148 s ] [ CPU TIME: 1242.157744 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6853428169694 + +.. >>>>> [ RES MEM : 3.080719 GB ] [ VIRT MEM : 8.372841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.450481 s ] [ CPU TIME: 1242.602881 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.080719 GB ] [ VIRT MEM : 8.372841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.450750 s ] [ CPU TIME: 1242.622452 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8923263661563397E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.2660849055 0.00 1.5822790708 0.2584256839 0.4156 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.083477 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.884806 s ] [ CPU TIME: 1257.838400 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 3.083477 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.885112 s ] [ CPU TIME: 1257.861034 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4398653622524915E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68534282 +# PT2 -0.58074209 0.00000000 +# rPT2 -0.46148302 0.00000000 +# +# E+PT2 -154.26608491 0.00000000 +# E+rPT2 -154.14682584 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.685342816969 + Variance = 1.58227907075559 + PT norm = 0.508355863424151 + PT2 = -0.580742088540134 + rPT2 = -0.461483022780205 + E+PT2 = -154.266084905510 +/- 0.000000000000000E+000 + E+rPT2 = -154.146825839750 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.396022972809 + Vee = 149.725771260725 + Vecp = 0.000000000000000E+000 + T = 153.535089288070 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4762 -154.35139707 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.083500 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.276609 s ] [ CPU TIME: 1278.760660 s ] <<<<< .. + +* Energy of state 1 -153.6948785014276 +* S^2 of state 1 2.000000000000000 +* Saved determinants 22 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 8 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.995763 s ] [ CPU TIME: 1294.631811 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.996065 s ] [ CPU TIME: 1294.653642 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6948785014276 + +.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.000433 s ] [ CPU TIME: 1294.962609 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.000704 s ] [ CPU TIME: 1294.982553 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 14 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9063950851559638E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 13 -154.2553266144 0.00 1.5619565689 0.2402272306 0.4805 +========== ================= =========== =============== =============== ================= + n_d = 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.084148 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.498573 s ] [ CPU TIME: 1314.124594 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 3.084148 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.498852 s ] [ CPU TIME: 1314.145110 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6374814563715495E-01 + +Summary at N_det = 22 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69487850 +# PT2 -0.56044811 0.00000000 +# rPT2 -0.45189148 0.00000000 +# +# E+PT2 -154.25532661 0.00000000 +# E+rPT2 -154.14676998 0.00000000 +# ============ ============================= + + N_det = 22 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.694878501428 + Variance = 1.56195656889291 + PT norm = 0.490129809903976 + PT2 = -0.560448112977401 + rPT2 = -0.451891475343530 + E+PT2 = -154.255326614405 +/- 0.000000000000000E+000 + E+rPT2 = -154.146769976771 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.481130857609 + Vee = 149.760364341266 + Vecp = 0.000000000000000E+000 + T = 153.576068407870 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4615 -154.14413808 + -0.4762 -154.27473924 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.086365 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.560824 s ] [ CPU TIME: 1318.437900 s ] <<<<< .. + +* Energy of state 1 -153.7019413191986 +* S^2 of state 1 2.000000000000000 +* Saved determinants 47 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.198847 s ] [ CPU TIME: 1333.422262 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.199149 s ] [ CPU TIME: 1333.444113 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7019413191986 + +.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.202965 s ] [ CPU TIME: 1333.712654 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.203252 s ] [ CPU TIME: 1333.734459 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 45 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9334873966872692E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 44 -154.2500984228 0.00 1.5475893966 0.2304500224 0.7500 +========== ================= =========== =============== =============== ================= + n_d = 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.086895 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.981586 s ] [ CPU TIME: 1369.884236 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 3.086895 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.981855 s ] [ CPU TIME: 1369.901587 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7827348483463797E-01 + +Summary at N_det = 47 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70194132 +# PT2 -0.54815710 0.00000000 +# rPT2 -0.44549319 0.00000000 +# +# E+PT2 -154.25009842 0.00000000 +# E+rPT2 -154.14743451 0.00000000 +# ============ ============================= + + N_det = 47 + N_states = 1 + N_sop = 17 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.701941319199 + Variance = 1.54758939664724 + PT norm = 0.480052103804554 + PT2 = -0.548157103642178 + rPT2 = -0.445493188408917 + E+PT2 = -154.250098422841 +/- 0.000000000000000E+000 + E+rPT2 = -154.147434507607 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.474410196669 + Vee = 149.739086513557 + Vecp = 0.000000000000000E+000 + T = 153.583562756869 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4519 -154.19370376 + -0.4615 -154.16268543 + -0.4762 -154.24948334 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.089424 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.250232 s ] [ CPU TIME: 1385.121406 s ] <<<<< .. + +* Energy of state 1 -153.7106465014250 +* S^2 of state 1 2.000000000000000 +* Saved determinants 97 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 36 +* Number of unique alpha determinants 62 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.552585 s ] [ CPU TIME: 1406.396446 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.552862 s ] [ CPU TIME: 1406.417050 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7106465014250 + +.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.556941 s ] [ CPU TIME: 1406.709197 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.557236 s ] [ CPU TIME: 1406.730724 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 96 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9876422286033630E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2188682119 0.393E-01 1.5609867203 0.1957734126 1.1206 + 95 -154.2446949754 0.00 1.5277443506 0.2205445065 1.1340 +========== ================= =========== =============== =============== ================= + n_d = 97 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.090767 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.735721 s ] [ CPU TIME: 1473.775457 s ] <<<<< .. + +* Number of generators 96 + +.. >>>>> [ RES MEM : 3.090767 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.736054 s ] [ CPU TIME: 1473.796491 s ] <<<<< .. + +* Number of selectors 96 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9613309450726180E-01 + +Summary at N_det = 97 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71064650 +# PT2 -0.53404847 0.00000000 +# rPT2 -0.43754937 0.00000000 +# +# E+PT2 -154.24469498 0.00000000 +# E+rPT2 -154.14819587 0.00000000 +# ============ ============================= + + N_det = 97 + N_states = 1 + N_sop = 34 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.710646501425 + Variance = 1.52774435064654 + PT norm = 0.469621663187903 + PT2 = -0.534048474023871 + rPT2 = -0.437549365192603 + E+PT2 = -154.244694975449 +/- 0.000000000000000E+000 + E+rPT2 = -154.148195866618 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.484028224527 + Vee = 149.730532712374 + Vecp = 0.000000000000000E+000 + T = 153.593029403683 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4455 -154.19013186 + -0.4519 -154.19164332 + -0.4615 -154.17385957 + -0.4762 -154.23224046 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.103611 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.000755 s ] [ CPU TIME: 1489.824609 s ] <<<<< .. + +* Energy of state 1 -153.7221072434266 +* S^2 of state 1 2.000000000000000 +* Saved determinants 195 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 77 +* Number of unique alpha determinants 125 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.178215 s ] [ CPU TIME: 1502.313422 s ] <<<<< .. + +* Number of generators 194 + +.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.178494 s ] [ CPU TIME: 1502.334415 s ] <<<<< .. + +* Number of selectors 194 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7221072434266 + +.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.182331 s ] [ CPU TIME: 1502.608996 s ] <<<<< .. + +* Number of generators 194 + +.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.182605 s ] [ CPU TIME: 1502.629398 s ] <<<<< .. + +* Number of selectors 194 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 194 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1093780390918255E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2076996150 0.436E-01 1.5302857622 0.1821954816 1.5936 + 192 -154.2388628651 0.00 1.5025781890 0.2088195000 1.6211 +========== ================= =========== =============== =============== ================= + n_d = 195 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.104877 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.828567 s ] [ CPU TIME: 1611.442232 s ] <<<<< .. + +* Number of generators 194 + +.. >>>>> [ RES MEM : 3.104877 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.828852 s ] [ CPU TIME: 1611.461343 s ] <<<<< .. + +* Number of selectors 194 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1194628083399651 + +Summary at N_det = 195 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72210724 +# PT2 -0.51675562 0.00000000 +# rPT2 -0.42748783 0.00000000 +# +# E+PT2 -154.23886287 0.00000000 +# E+rPT2 -154.14959507 0.00000000 +# ============ ============================= + + N_det = 195 + N_states = 1 + N_sop = 66 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.722107243427 + Variance = 1.50257818897053 + PT norm = 0.456967723149945 + PT2 = -0.516755621638619 + rPT2 = -0.427487827287910 + E+PT2 = -154.238862865065 +/- 0.000000000000000E+000 + E+rPT2 = -154.149595070715 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.484344441204 + Vee = 149.712864112716 + Vecp = 0.000000000000000E+000 + T = 153.599553478017 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4375 -154.20904351 + -0.4455 -154.20119107 + -0.4519 -154.19854985 + -0.4615 -154.18546825 + -0.4762 -154.22224952 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.972342 s ] [ CPU TIME: 1621.532197 s ] <<<<< .. + +* Energy of state 1 -153.7338968313010 +* S^2 of state 1 2.000000000000000 +* Saved determinants 403 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 156 +* Number of unique alpha determinants 233 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.359533 s ] [ CPU TIME: 1642.574390 s ] <<<<< .. + +* Number of generators 379 + +.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.359810 s ] [ CPU TIME: 1642.594654 s ] <<<<< .. + +* Number of selectors 379 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7338968313010 + +.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.364267 s ] [ CPU TIME: 1642.909613 s ] <<<<< .. + +* Number of generators 379 + +.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.364537 s ] [ CPU TIME: 1642.929260 s ] <<<<< .. + +* Number of selectors 379 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 379 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1318990934640169E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1628395837 0.886E-01 1.4030611953 0.1571369112 1.7771 + 368 -154.2338252550 0.189E-02 1.4801196390 0.1978309495 2.7968 + 373 -154.2343498374 0.00 1.4774972611 0.1984659236 2.8132 +========== ================= =========== =============== =============== ================= + n_d = 403 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.198574 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.197211 s ] [ CPU TIME: 1834.193745 s ] <<<<< .. + +* Number of generators 379 + +.. >>>>> [ RES MEM : 3.198574 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.197484 s ] [ CPU TIME: 1834.211876 s ] <<<<< .. + +* Number of selectors 379 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1431925090764023 + +Summary at N_det = 403 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73389683 +# PT2 -0.50045301 0.00000000 +# rPT2 -0.41757800 0.00000000 +# +# E+PT2 -154.23434984 0.00000000 +# E+rPT2 -154.15147483 0.00000000 +# ============ ============================= + + N_det = 403 + N_states = 1 + N_sop = 122 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.733896831301 + Variance = 1.47749726112719 + PT norm = 0.445495144342153 + PT2 = -0.500453006067293 + rPT2 = -0.417578002176706 + E+PT2 = -154.234349837368 +/- 0.000000000000000E+000 + E+rPT2 = -154.151474833478 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.480259109720 + Vee = 149.687388816052 + Vecp = 0.000000000000000E+000 + T = 153.609153855322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4275 -154.23068386 + -0.4375 -154.21992258 + -0.4455 -154.21182507 + -0.4519 -154.20756716 + -0.4615 -154.19650157 + -0.4762 -154.21957857 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.576927 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.744632 s ] [ CPU TIME: 1869.983032 s ] <<<<< .. + +* Energy of state 1 -153.7486163136108 +* S^2 of state 1 2.000000000000000 +* Saved determinants 808 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 287 +* Number of unique alpha determinants 441 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.938515 s ] [ CPU TIME: 1883.170699 s ] <<<<< .. + +* Number of generators 762 + +.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.938793 s ] [ CPU TIME: 1883.191112 s ] <<<<< .. + +* Number of selectors 762 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7486163136108 + +.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.943135 s ] [ CPU TIME: 1883.497821 s ] <<<<< .. + +* Number of generators 762 + +.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.943458 s ] [ CPU TIME: 1883.521204 s ] <<<<< .. + +* Number of selectors 762 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 762 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1757563553750515E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1656412655 0.777E-01 1.3633388841 0.1501093534 2.3589 + 451 -154.2278762920 0.157E-02 1.4426619223 0.1850067615 3.4955 + 634 -154.2286427469 0.131E-02 1.4429452979 0.1855113316 4.5212 + 741 -154.2291650895 0.118E-02 1.4442098203 0.1857643933 5.5336 + 755 -154.2296749143 0.00 1.4462203074 0.1859613370 5.6533 +========== ================= =========== =============== =============== ================= + n_d = 808 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.492596 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.627747 s ] [ CPU TIME: 2259.744846 s ] <<<<< .. + +* Number of generators 762 + +.. >>>>> [ RES MEM : 3.492596 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.628051 s ] [ CPU TIME: 2259.763822 s ] <<<<< .. + +* Number of selectors 762 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1724150789644646 + +Summary at N_det = 808 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74861631 +# PT2 -0.48105860 0.00000000 +# rPT2 -0.40562756 0.00000000 +# +# E+PT2 -154.22967491 0.00000000 +# E+rPT2 -154.15424387 0.00000000 +# ============ ============================= + + N_det = 808 + N_states = 1 + N_sop = 202 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.748616313611 + Variance = 1.44622030741810 + PT norm = 0.431232346861074 + PT2 = -0.481058600640648 + rPT2 = -0.405627557695871 + E+PT2 = -154.229674914251 +/- 0.000000000000000E+000 + E+rPT2 = -154.154243871307 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.470081279502 + Vee = 149.656172178650 + Vecp = 0.000000000000000E+000 + T = 153.615473180197 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4176 -154.24823184 + -0.4275 -154.24069807 + -0.4375 -154.23121111 + -0.4455 -154.22326733 + -0.4519 -154.21816534 + -0.4615 -154.20833745 + -0.4762 -154.22190168 + =========== =================== + +* Number of unique alpha determinants 812 +* Number of unique beta determinants 507 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.701215 s ] [ CPU TIME: 2264.354419 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.702014 s ] [ CPU TIME: 2264.409248 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.702600 s ] [ CPU TIME: 2264.450082 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.702874 s ] [ CPU TIME: 2264.469068 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1621 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4673127084970474E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7486850207 2.000036 0.111E-01 + 2 -153.7692549352 2.000004 0.747E-03 + 3 -153.7694578930 2.000001 0.726E-04 + 4 -153.7694874197 2.000000 0.169E-05 + 5 -153.7694889806 2.000000 0.323E-07 + 6 -153.7694890341 2.000000 0.801E-09 + 7 -153.7694890354 2.000000 0.161E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.494644 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.739426 s ] [ CPU TIME: 2267.011264 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.494644 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.739738 s ] [ CPU TIME: 2267.034128 s ] <<<<< .. + +* Energy of state 1 -153.7694890353514 +* S^2 of state 1 1.999999944836598 +* Saved determinants 1621 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.885413 s ] [ CPU TIME: 2276.351609 s ] <<<<< .. + +* Number of generators 1547 + +.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.885700 s ] [ CPU TIME: 2276.372458 s ] <<<<< .. + +* Number of selectors 1547 +* Number of comb teeth 33 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7694890353514 + +.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.899828 s ] [ CPU TIME: 2277.358416 s ] <<<<< .. + +* Number of generators 1547 + +.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.900121 s ] [ CPU TIME: 2277.379327 s ] <<<<< .. + +* Number of selectors 1547 +* Number of comb teeth 33 +* pt2_n_tasks_max 1 +* Number of tasks 1547 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2638096619397402E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2241752982 0.233E-03 1.4000859227 0.1708518614 3.7243 +========== ================= =========== =============== =============== ================= + n_d = 1621 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.223370 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.130871 s ] [ CPU TIME: 2570.071791 s ] <<<<< .. + +* Number of generators 1547 + +.. >>>>> [ RES MEM : 3.223370 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.131180 s ] [ CPU TIME: 2570.091019 s ] <<<<< .. + +* Number of selectors 1547 +* Number of comb teeth 33 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2133834233182676 + +Summary at N_det = 1621 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76948904 +# PT2 -0.45485232 0.00003770 +# rPT2 -0.38846994 0.00003220 +# +# E+PT2 -154.22434136 0.00003770 +# E+rPT2 -154.15795897 0.00003220 +# ============ ============================= + + N_det = 1621 + N_states = 1 + N_sop = 362 + + * State 1 + < S^2 > = 1.99999994483660 + E = -153.769489035351 + Variance = 1.40095743646634 + PT norm = 0.413378338220487 + PT2 = -0.454852319880715 + rPT2 = -0.388469936037192 + E+PT2 = -154.224341355232 +/- 3.769728591109993E-005 + E+rPT2 = -154.157958971389 +/- 3.219564154471322E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.480197818926 + Vee = 149.626515396059 + Vecp = 0.000000000000000E+000 + T = 153.634373780471 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4056 -154.24207347 + -0.4176 -154.24435541 + -0.4275 -154.24200881 + -0.4375 -154.23660053 + -0.4455 -154.23081144 + -0.4519 -154.22637193 + -0.4615 -154.21849790 + =========== =================== + +* Number of unique alpha determinants 1494 +* Number of unique beta determinants 864 + +.. >>>>> [ RES MEM : 3.223774 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.185560 s ] [ CPU TIME: 2573.708828 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3244 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8840288966894150E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7695289367 2.000023 0.140E-01 + 2 -153.7976278591 2.000006 0.843E-03 + 3 -153.7979261337 2.000001 0.968E-04 + 4 -153.7979745414 2.000000 0.211E-05 + 5 -153.7979770753 2.000000 0.616E-07 + 6 -153.7979771737 2.000000 0.228E-08 + 7 -153.7979771771 2.000000 0.573E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.227844 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.228368 s ] [ CPU TIME: 2576.773254 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.227844 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.228696 s ] [ CPU TIME: 2576.797933 s ] <<<<< .. + +* Energy of state 1 -153.7979771771238 +* S^2 of state 1 2.000000010239483 +* Saved determinants 3244 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.428627 s ] [ CPU TIME: 2588.858295 s ] <<<<< .. + +* Number of generators 3130 + +.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.428926 s ] [ CPU TIME: 2588.880001 s ] <<<<< .. + +* Number of selectors 3130 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7979771771238 + +.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.441912 s ] [ CPU TIME: 2589.786159 s ] <<<<< .. + +* Number of generators 3130 + +.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.442184 s ] [ CPU TIME: 2589.805348 s ] <<<<< .. + +* Number of selectors 3130 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 +* Number of tasks 3130 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4395807944238186E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2177583002 0.166E-03 1.3371575962 0.1518352189 5.5252 +========== ================= =========== =============== =============== ================= + n_d = 3244 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.250202 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.674683 s ] [ CPU TIME: 3012.583721 s ] <<<<< .. + +* Number of generators 3130 + +.. >>>>> [ RES MEM : 3.250202 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.674995 s ] [ CPU TIME: 3012.602244 s ] <<<<< .. + +* Number of selectors 3130 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2687037663372211 + +Summary at N_det = 3244 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79797718 +# PT2 -0.41962641 0.00005228 +# rPT2 -0.36432947 0.00004539 +# +# E+PT2 -154.21760358 0.00005228 +# E+rPT2 -154.16230665 0.00004539 +# ============ ============================= + + N_det = 3244 + N_states = 1 + N_sop = 626 + + * State 1 + < S^2 > = 2.00000001023948 + E = -153.797977177124 + Variance = 1.33703996588480 + PT norm = 0.389586043406038 + PT2 = -0.419626407746280 + rPT2 = -0.364329469882977 + E+PT2 = -154.217603584870 +/- 5.227507585652294E-005 + E+rPT2 = -154.162306647007 +/- 4.538644452142018E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.503605385360 + Vee = 149.592297433863 + Vecp = 0.000000000000000E+000 + T = 153.663511167328 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3885 -154.22792205 + -0.4056 -154.23317636 + -0.4176 -154.23644296 + -0.4275 -154.23687804 + -0.4375 -154.23491551 + -0.4455 -154.23184630 + -0.4519 -154.22903029 + =========== =================== + +* Number of unique alpha determinants 2787 +* Number of unique beta determinants 1515 + +.. >>>>> [ RES MEM : 3.250557 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.373745 s ] [ CPU TIME: 3044.634817 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6490 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1696486771106720E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7979982226 2.000012 0.163E-01 + 2 -153.8340920001 2.000004 0.761E-03 + 3 -153.8344265814 2.000001 0.874E-04 + 4 -153.8344728438 2.000000 0.140E-05 + 5 -153.8344747458 2.000000 0.386E-07 + 6 -153.8344748080 2.000000 0.162E-08 + 7 -153.8344748105 2.000000 0.608E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.256615 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.480107 s ] [ CPU TIME: 3052.241342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.256615 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.480393 s ] [ CPU TIME: 3052.263531 s ] <<<<< .. + +* Energy of state 1 -153.8344748104673 +* S^2 of state 1 2.000000001468864 +* Saved determinants 6490 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.812255 s ] [ CPU TIME: 3071.521062 s ] <<<<< .. + +* Number of generators 6295 + +.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.812562 s ] [ CPU TIME: 3071.543691 s ] <<<<< .. + +* Number of selectors 6295 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8344748104673 + +.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.825521 s ] [ CPU TIME: 3072.447888 s ] <<<<< .. + +* Number of generators 6295 + +.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.825817 s ] [ CPU TIME: 3072.469209 s ] <<<<< .. + +* Number of selectors 6295 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 6295 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7911189142614602E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2112893712 0.805E-03 1.2478381471 0.1305157517 9.7216 + 35 -154.2119165294 0.820E-04 1.2499312662 0.1306916810 10.9316 + 36 -154.2119282626 0.744E-04 1.2499629517 0.1306950880 12.0536 +========== ================= =========== =============== =============== ================= + n_d = 6490 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.254574 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.948764 s ] [ CPU TIME: 3924.419760 s ] <<<<< .. + +* Number of generators 6295 + +.. >>>>> [ RES MEM : 3.254574 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.949073 s ] [ CPU TIME: 3924.442744 s ] <<<<< .. + +* Number of selectors 6295 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3379301440074360 + +Summary at N_det = 6490 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83447481 +# PT2 -0.37739668 0.00007351 +# rPT2 -0.33377765 0.00006501 +# +# E+PT2 -154.21187149 0.00007351 +# E+rPT2 -154.16825246 0.00006501 +# ============ ============================= + + N_det = 6490 + N_states = 1 + N_sop = 1123 + + * State 1 + < S^2 > = 2.00000000146886 + E = -153.834474810467 + Variance = 1.24967915233031 + PT norm = 0.361500881097417 + PT2 = -0.377396681656012 + rPT2 = -0.333777654180233 + E+PT2 = -154.211871492123 +/- 7.350825590743689E-005 + E+rPT2 = -154.168252464648 +/- 6.501226537552869E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.538637900081 + Vee = 149.554404637104 + Vecp = 0.000000000000000E+000 + T = 153.699938845465 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3643 -154.23321034 + -0.3885 -154.23110749 + -0.4056 -154.23270725 + -0.4176 -154.23445590 + -0.4275 -154.23498372 + -0.4375 -154.23412963 + -0.4455 -154.23241455 + =========== =================== + +* Number of unique alpha determinants 5077 +* Number of unique beta determinants 2601 + +.. >>>>> [ RES MEM : 3.255440 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.481055 s ] [ CPU TIME: 3944.551167 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12986 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3234490007162094E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8344774704 2.000001 0.189E-01 + 2 -153.8793169441 2.000008 0.997E-03 + 3 -153.8797812943 2.000001 0.951E-04 + 4 -153.8798488012 2.000000 0.188E-05 + 5 -153.8798518145 2.000000 0.545E-07 + 6 -153.8798519177 2.000000 0.232E-08 + 7 -153.8798519218 2.000000 0.857E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.267509 GB ] [ VIRT MEM : 8.806297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.659223 s ] [ CPU TIME: 3957.169411 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.264458 GB ] [ VIRT MEM : 8.800488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.660060 s ] [ CPU TIME: 3957.229249 s ] <<<<< .. + +* Energy of state 1 -153.8798519217666 +* S^2 of state 1 1.999999983693490 +* Saved determinants 12986 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.256817 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.691393 s ] [ CPU TIME: 3991.404667 s ] <<<<< .. + +* Number of generators 12656 + +.. >>>>> [ RES MEM : 3.256817 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.691712 s ] [ CPU TIME: 3991.428277 s ] <<<<< .. + +* Number of selectors 12656 +* Number of comb teeth 77 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8798519217666 + +.. >>>>> [ RES MEM : 3.261536 GB ] [ VIRT MEM : 8.798550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.706141 s ] [ CPU TIME: 3992.449261 s ] <<<<< .. + +* Number of generators 12656 + +.. >>>>> [ RES MEM : 3.261536 GB ] [ VIRT MEM : 8.798550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.706452 s ] [ CPU TIME: 3992.472139 s ] <<<<< .. + +* Number of selectors 12656 +* Number of comb teeth 77 +* pt2_n_tasks_max 2 +* Number of tasks 12899 +* Number of fragmented tasks 243 +* Number of threads for PT2 72 +* Memory (Gb) 0.1494998973608017 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2068538580 0.409E-03 1.1354683840 0.1075711420 8.6825 + 12 -154.2078137865 0.267E-03 1.1414970468 0.1077021448 9.7992 +========== ================= =========== =============== =============== ================= + n_d = 12986 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.421658 GB ] [ VIRT MEM : 8.940556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.340049 s ] [ CPU TIME: 4746.728113 s ] <<<<< .. + +* Number of generators 12656 + +.. >>>>> [ RES MEM : 3.421658 GB ] [ VIRT MEM : 8.940556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.340328 s ] [ CPU TIME: 4746.749737 s ] <<<<< .. + +* Number of selectors 12656 +* Number of comb teeth 77 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4215341722471105 + +Summary at N_det = 12986 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87985192 +# PT2 -0.32794552 0.00020317 +# rPT2 -0.29606008 0.00018342 +# +# E+PT2 -154.20779745 0.00020317 +# E+rPT2 -154.17591200 0.00018342 +# ============ ============================= + + N_det = 12986 + N_states = 1 + N_sop = 1974 + + * State 1 + < S^2 > = 1.99999998369349 + E = -153.879851921767 + Variance = 1.14140903189445 + PT norm = 0.328175642214161 + PT2 = -0.327945523943254 + rPT2 = -0.296060075249571 + E+PT2 = -154.207797445710 +/- 2.031726886901478E-004 + E+rPT2 = -154.175911997016 +/- 1.834186384951880E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.524067585111 + Vee = 149.469471629258 + Vecp = 0.000000000000000E+000 + T = 153.724924427042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3338 -154.23603467 + -0.3643 -154.23491429 + -0.3885 -154.23343764 + -0.4056 -154.23381012 + -0.4176 -154.23461777 + -0.4275 -154.23490190 + -0.4375 -154.23440721 + =========== =================== + +* Number of unique alpha determinants 9399 +* Number of unique beta determinants 4426 + +.. >>>>> [ RES MEM : 3.425259 GB ] [ VIRT MEM : 8.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.655228 s ] [ CPU TIME: 4769.106186 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 25984 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6235074996948242E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8798533438 2.000001 0.208E-01 + 2 -153.9339598517 2.000006 0.101E-02 + 3 -153.9344944618 2.000001 0.790E-04 + 4 -153.9345622152 2.000000 0.177E-05 + 5 -153.9345651588 2.000000 0.662E-07 + 6 -153.9345652872 2.000000 0.263E-08 + 7 -153.9345652922 2.000000 0.843E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.449787 GB ] [ VIRT MEM : 8.972691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.125310 s ] [ CPU TIME: 4802.863405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.440479 GB ] [ VIRT MEM : 8.955151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.126912 s ] [ CPU TIME: 4802.979096 s ] <<<<< .. + +* Energy of state 1 -153.9345652922408 +* S^2 of state 1 1.999999999964964 +* Saved determinants 25984 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.434395 GB ] [ VIRT MEM : 8.947338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.625800 s ] [ CPU TIME: 4825.975031 s ] <<<<< .. + +* Number of generators 25350 + +.. >>>>> [ RES MEM : 3.434395 GB ] [ VIRT MEM : 8.947338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.626170 s ] [ CPU TIME: 4826.001781 s ] <<<<< .. + +* Number of selectors 25350 +* Number of comb teeth 92 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9345652922408 + +.. >>>>> [ RES MEM : 3.437107 GB ] [ VIRT MEM : 8.948898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.644052 s ] [ CPU TIME: 4827.266947 s ] <<<<< .. + +* Number of generators 25350 + +.. >>>>> [ RES MEM : 3.437107 GB ] [ VIRT MEM : 8.948898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.644385 s ] [ CPU TIME: 4827.291465 s ] <<<<< .. + +* Number of selectors 25350 +* Number of comb teeth 92 +* pt2_n_tasks_max 3 +* Number of tasks 26094 +* Number of fragmented tasks 372 +* Number of threads for PT2 72 +* Memory (Gb) 0.2903027478605509 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2046610271 0.737E-03 0.9981085786 0.0834291608 10.7551 + 9 -154.2058711524 0.296E-03 1.0031746420 0.0837487455 12.8750 + 14 -154.2059738325 0.254E-03 1.0034999922 0.0837794261 15.2401 + 15 -154.2059493076 0.237E-03 1.0033215270 0.0837752337 18.8013 +========== ================= =========== =============== =============== ================= + n_d = 25984 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.693527 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.550838 s ] [ CPU TIME: 6174.556204 s ] <<<<< .. + +* Number of generators 25350 + +.. >>>>> [ RES MEM : 3.693527 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.551171 s ] [ CPU TIME: 6174.580482 s ] <<<<< .. + +* Number of selectors 25350 +* Number of comb teeth 92 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5190921402841115 + +Summary at N_det = 25984 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.93456529 +# PT2 -0.27156158 0.00024173 +# rPT2 -0.25056085 0.00022304 +# +# E+PT2 -154.20612687 0.00024173 +# E+rPT2 -154.18512614 0.00022304 +# ============ ============================= + + N_det = 25984 + N_states = 1 + N_sop = 3491 + + * State 1 + < S^2 > = 1.99999999996496 + E = -153.934565292241 + Variance = 1.00424365718552 + PT norm = 0.289508009786648 + PT2 = -0.271561576990705 + rPT2 = -0.250560847673279 + E+PT2 = -154.206126869231 +/- 2.417335526648988E-004 + E+rPT2 = -154.185126139914 +/- 2.230395203105753E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.527043431328 + Vee = 149.380568729790 + Vecp = 0.000000000000000E+000 + T = 153.762089802253 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2961 -154.23586774 + -0.3338 -154.23593310 + -0.3643 -154.23543539 + -0.3885 -154.23455938 + -0.4056 -154.23459807 + -0.4176 -154.23497859 + -0.4275 -154.23511607 + =========== =================== + +* Number of unique alpha determinants 17573 +* Number of unique beta determinants 7389 + +.. >>>>> [ RES MEM : 3.697433 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.819129 s ] [ CPU TIME: 6193.688656 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 51976 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1209686920046806 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9345668582 2.000001 0.214E-01 + 2 -153.9952163882 2.000007 0.100E-02 + 3 -153.9958151502 2.000001 0.782E-04 + 4 -153.9958936263 2.000000 0.151E-05 + 5 -153.9958965055 2.000000 0.536E-07 + 6 -153.9958966155 2.000000 0.212E-08 + 7 -153.9958966198 2.000000 0.762E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.739433 GB ] [ VIRT MEM : 9.248299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.255211 s ] [ CPU TIME: 6296.827736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.720936 GB ] [ VIRT MEM : 9.213135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.257983 s ] [ CPU TIME: 6297.027109 s ] <<<<< .. + +* Energy of state 1 -153.9958966197885 +* S^2 of state 1 1.999999985344761 +* Saved determinants 51976 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.701519 GB ] [ VIRT MEM : 9.190918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.105243 s ] [ CPU TIME: 6335.861174 s ] <<<<< .. + +* Number of generators 50687 + +.. >>>>> [ RES MEM : 3.701519 GB ] [ VIRT MEM : 9.190918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.105653 s ] [ CPU TIME: 6335.890878 s ] <<<<< .. + +* Number of selectors 50687 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -153.9958966197885 + +.. >>>>> [ RES MEM : 3.709064 GB ] [ VIRT MEM : 9.197861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.144787 s ] [ CPU TIME: 6338.661971 s ] <<<<< .. + +* Number of generators 50687 + +.. >>>>> [ RES MEM : 3.709064 GB ] [ VIRT MEM : 9.197861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.145480 s ] [ CPU TIME: 6338.711515 s ] <<<<< .. + +* Number of selectors 50687 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 59385 +* Number of fragmented tasks 6494 +* Number of threads for PT2 72 +* Memory (Gb) 0.5718999746814371 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2072561326 0.942E-03 0.8416714784 0.0605676593 12.5018 + 6 -154.2077050435 0.301E-03 0.8440791696 0.0606634009 16.0288 + 7 -154.2076725962 0.255E-03 0.8439280551 0.0606641759 17.9259 + 8 -154.2073277172 0.463E-03 0.8418094363 0.0606071809 19.6342 +========== ================= =========== =============== =============== ================= + n_d = 51976 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.238926 GB ] [ VIRT MEM : 9.645679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.002067 s ] [ CPU TIME: 7750.611887 s ] <<<<< .. + +* Number of generators 50687 + +.. >>>>> [ RES MEM : 4.238926 GB ] [ VIRT MEM : 9.645679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.002469 s ] [ CPU TIME: 7750.641154 s ] <<<<< .. + +* Number of selectors 50687 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6245808154512460 + +Summary at N_det = 51976 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.99589662 +# PT2 -0.21151788 0.00033450 +# rPT2 -0.19942837 0.00031538 +# +# E+PT2 -154.20741449 0.00033450 +# E+rPT2 -154.19532499 0.00031538 +# ============ ============================= + + N_det = 51976 + N_states = 1 + N_sop = 6340 + + * State 1 + < S^2 > = 1.99999998534476 + E = -153.995896619788 + Variance = 0.842305991483330 + PT norm = 0.246212904644542 + PT2 = -0.211517875005698 + rPT2 = -0.199428368856998 + E+PT2 = -154.207414494794 +/- 3.344982363854847E-004 + E+rPT2 = -154.195324988645 +/- 3.153796702340295E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.587692956383 + Vee = 149.318370578927 + Vecp = 0.000000000000000E+000 + T = 153.823606150623 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2506 -154.23510283 + -0.2961 -154.23540665 + -0.3338 -154.23556554 + -0.3643 -154.23537989 + -0.3885 -154.23489869 + -0.4056 -154.23488224 + -0.4176 -154.23508725 + =========== =================== + +* Number of unique beta determinants 12067 +* Number of unique alpha determinants 32775 + +.. >>>>> [ RES MEM : 4.235443 GB ] [ VIRT MEM : 9.659561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.345765 s ] [ CPU TIME: 7823.468883 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 103954 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2348111569881439 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9958982275 2.000001 0.189E-01 + 2 -154.0542088643 2.000006 0.826E-03 + 3 -154.0547657870 2.000001 0.656E-04 + 4 -154.0548362750 2.000000 0.126E-05 + 5 -154.0548388191 2.000000 0.529E-07 + 6 -154.0548389329 2.000000 0.251E-08 + 7 -154.0548389384 2.000000 0.111E-09 + 8 -154.0548389386 2.000000 0.527E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.327873 GB ] [ VIRT MEM : 9.807758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.112482 s ] [ CPU TIME: 8236.226014 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.286110 GB ] [ VIRT MEM : 9.737438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.120363 s ] [ CPU TIME: 8236.793092 s ] <<<<< .. + +* Energy of state 1 -154.0548389386412 +* S^2 of state 1 2.000000022339286 +* Saved determinants 103954 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.247593 GB ] [ VIRT MEM : 9.690559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.065834 s ] [ CPU TIME: 8307.139437 s ] <<<<< .. + +* Number of generators 101557 + +.. >>>>> [ RES MEM : 4.247593 GB ] [ VIRT MEM : 9.690559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.066384 s ] [ CPU TIME: 8307.179505 s ] <<<<< .. + +* Number of selectors 101557 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.0548389386412 + +.. >>>>> [ RES MEM : 4.254921 GB ] [ VIRT MEM : 9.696808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.114692 s ] [ CPU TIME: 8310.648236 s ] <<<<< .. + +* Number of generators 101557 + +.. >>>>> [ RES MEM : 4.254921 GB ] [ VIRT MEM : 9.696808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.115185 s ] [ CPU TIME: 8310.684120 s ] <<<<< .. + +* Number of selectors 101557 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 128843 +* Number of fragmented tasks 10567 +* Number of threads for PT2 72 +* Memory (Gb) 1.134997663609683 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2104635593 0.214E-02 0.6742254468 0.0411121248 19.3765 + 6 -154.2104131060 0.909E-03 0.6722022095 0.0411552809 25.7936 + 9 -154.2107110284 0.585E-03 0.6734974916 0.0412177908 29.7444 + 14 -154.2111512927 0.460E-03 0.6766362070 0.0412752596 33.2517 + 18 -154.2110599759 0.350E-03 0.6756600000 0.0412707740 41.8794 + 22 -154.2112432939 0.307E-03 0.6761025915 0.0413357889 43.1137 + 23 -154.2112258859 0.293E-03 0.6758849193 0.0413359630 46.0057 + 27 -154.2112364881 0.292E-03 0.6758447224 0.0413444086 49.0864 + 28 -154.2112152743 0.282E-03 0.6755288467 0.0413439062 53.8167 +========== ================= =========== =============== =============== ================= + n_d = 103954 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.431515 GB ] [ VIRT MEM : 10.720074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.338241 s ] [ CPU TIME: 12169.527591 s ] <<<<< .. + +* Number of generators 101557 + +.. >>>>> [ RES MEM : 5.431515 GB ] [ VIRT MEM : 10.720074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.338758 s ] [ CPU TIME: 12169.564882 s ] <<<<< .. + +* Number of selectors 101557 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7223725986237461 + +Summary at N_det = 103954 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.05483894 +# PT2 -0.15637634 0.00028225 +# rPT2 -0.15016781 0.00027104 +# +# E+PT2 -154.21121527 0.00028225 +# E+rPT2 -154.20500675 0.00027104 +# ============ ============================= + + N_det = 103954 + N_states = 1 + N_sop = 11754 + + * State 1 + < S^2 > = 2.00000002233929 + E = -154.054838938641 + Variance = 0.675528846716665 + PT norm = 0.203332009705741 + PT2 = -0.156376335638800 + rPT2 = -0.150167811721102 + E+PT2 = -154.211215274280 +/- 2.822455332461522E-004 + E+rPT2 = -154.205006750362 +/- 2.710396935859258E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.641926801080 + Vee = 149.265900508379 + Vecp = 0.000000000000000E+000 + T = 153.871367747014 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1994 -154.23452101 + -0.2506 -154.23477036 + -0.2961 -154.23502061 + -0.3338 -154.23518896 + -0.3643 -154.23513962 + -0.3885 -154.23487621 + -0.4056 -154.23486795 + =========== =================== + +* Number of unique beta determinants 19462 +* Number of unique alpha determinants 60231 + +.. >>>>> [ RES MEM : 5.442066 GB ] [ VIRT MEM : 10.743534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.993726 s ] [ CPU TIME: 12359.856636 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 207916 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4537951946258545 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0548389561 2.000000 0.151E-01 + 2 -154.1038486283 2.000005 0.543E-03 + 3 -154.1043076996 2.000001 0.633E-04 + 4 -154.1043699363 2.000000 0.102E-05 + 5 -154.1043721484 2.000000 0.421E-07 + 6 -154.1043722433 2.000000 0.221E-08 + 7 -154.1043722483 2.000000 0.105E-09 + 8 -154.1043722485 2.000000 0.530E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.617222 GB ] [ VIRT MEM : 11.001728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.797541 s ] [ CPU TIME: 13772.188272 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.533730 GB ] [ VIRT MEM : 10.861584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.808983 s ] [ CPU TIME: 13773.009905 s ] <<<<< .. + +* Energy of state 1 -154.1043722484922 +* S^2 of state 1 2.000000014346953 +* Saved determinants 207916 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.442738 GB ] [ VIRT MEM : 10.768318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.894553 s ] [ CPU TIME: 13847.240477 s ] <<<<< .. + +* Number of generators 203317 + +.. >>>>> [ RES MEM : 5.442738 GB ] [ VIRT MEM : 10.768318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.895346 s ] [ CPU TIME: 13847.298009 s ] <<<<< .. + +* Number of selectors 203317 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* PT2 Energy denominator -154.1043722484922 + +.. >>>>> [ RES MEM : 5.471390 GB ] [ VIRT MEM : 10.794773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.995420 s ] [ CPU TIME: 13854.481502 s ] <<<<< .. + +* Number of generators 203317 + +.. >>>>> [ RES MEM : 5.471390 GB ] [ VIRT MEM : 10.794773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.996184 s ] [ CPU TIME: 13854.536737 s ] <<<<< .. + +* Number of selectors 203317 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* Number of tasks 268184 +* Number of fragmented tasks 15865 +* Number of threads for PT2 72 +* Memory (Gb) 2.261258403174579 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2187251607 0.506E-03 0.5420822086 0.0272885959 29.4004 + 5 -154.2180207049 0.658E-03 0.5408598528 0.0270715164 31.9604 + 6 -154.2182005325 0.562E-03 0.5416131185 0.0271116487 45.5880 + 11 -154.2180153158 0.733E-03 0.5416156766 0.0270061408 47.6734 + 12 -154.2179467672 0.671E-03 0.5413648838 0.0269938984 50.4854 + 13 -154.2176616218 0.642E-03 0.5397493045 0.0269416960 52.0215 + 14 -154.2176313652 0.595E-03 0.5392130527 0.0269529804 56.8075 + 17 -154.2179271304 0.512E-03 0.5410383257 0.0270074191 66.1674 + 18 -154.2178677441 0.486E-03 0.5407111975 0.0269976753 73.7738 + 22 -154.2175007278 0.420E-03 0.5393885141 0.0269072229 77.8209 + 27 -154.2174806279 0.346E-03 0.5393405835 0.0269006423 83.1584 + 28 -154.2175524944 0.280E-03 0.5396030358 0.0269192551 86.8534 + 29 -154.2175421140 0.271E-03 0.5396728767 0.0269150995 89.0275 + 31 -154.2176358629 0.262E-03 0.5400528353 0.0269392883 91.1182 + 32 -154.2175881399 0.258E-03 0.5400771437 0.0269199031 94.6507 + 33 -154.2175716791 0.256E-03 0.5397948527 0.0269245185 100.1514 + 35 -154.2176475091 0.249E-03 0.5403017808 0.0269396516 104.6840 + 41 -154.2177017690 0.213E-03 0.5412237875 0.0269319432 109.3817 + 42 -154.2176631463 0.211E-03 0.5410868682 0.0269219201 111.3224 + 43 -154.2176251513 0.210E-03 0.5407529226 0.0269186907 115.6249 + 47 -154.2176268771 0.202E-03 0.5411401176 0.0269081220 118.6835 + 49 -154.2176505689 0.197E-03 0.5411524299 0.0269182799 120.6107 + 50 -154.2177340389 0.200E-03 0.5416476779 0.0269320023 126.7394 +========== ================= =========== =============== =============== ================= + n_d = 207916 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.066917 GB ] [ VIRT MEM : 11.088364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 338.637006 s ] [ CPU TIME: 22942.294671 s ] <<<<< .. + +* Number of generators 203317 + +.. >>>>> [ RES MEM : 6.066917 GB ] [ VIRT MEM : 11.088364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 338.637744 s ] [ CPU TIME: 22942.348896 s ] <<<<< .. + +* Number of selectors 203317 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7995304620002972 + +Summary at N_det = 207916 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10437225 +# PT2 -0.11336179 0.00020034 +# rPT2 -0.11038880 0.00019509 +# +# E+PT2 -154.21773404 0.00020034 +# E+rPT2 -154.21476105 0.00019509 +# ============ ============================= + + N_det = 207916 + N_states = 1 + N_sop = 22500 + + * State 1 + < S^2 > = 2.00000001434695 + E = -154.104372248492 + Variance = 0.541647677920641 + PT norm = 0.164109726491808 + PT2 = -0.113361790395393 + rPT2 = -0.110388799003511 + E+PT2 = -154.217734038888 +/- 2.003443955665196E-004 + E+rPT2 = -154.214761047496 +/- 1.950902251678907E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.657278403007 + Vee = 149.203524317534 + Vecp = 0.000000000000000E+000 + T = 153.899562229936 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1502 -154.24182972 + -0.1994 -154.23836985 + -0.2506 -154.23723157 + -0.2961 -154.23681081 + -0.3338 -154.23661711 + -0.3643 -154.23640614 + -0.3885 -154.23610903 + =========== =================== + +* Number of unique beta determinants 35217 +* Number of unique alpha determinants 105594 + +.. >>>>> [ RES MEM : 6.173450 GB ] [ VIRT MEM : 11.250828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 347.462160 s ] [ CPU TIME: 23561.301083 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 415836 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8635487370193005 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1043727855 2.000000 0.872E-02 + 2 -154.1337013503 2.000003 0.201E-03 + 3 -154.1340074821 2.000000 0.410E-04 + 4 -154.1340367108 2.000000 0.268E-05 + 5 -154.1340416825 2.000000 0.218E-06 + 6 -154.1340420990 2.000000 0.148E-07 + 7 -154.1340421306 2.000000 0.679E-09 + 8 -154.1340421322 2.000000 0.356E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.238659 GB ] [ VIRT MEM : 11.478737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.001708 s ] [ CPU TIME: 28201.720353 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.885616 GB ] [ VIRT MEM : 11.013393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.084849 s ] [ CPU TIME: 28207.693611 s ] <<<<< .. + +* Energy of state 1 -154.1340421321800 +* S^2 of state 1 2.000000018476327 +* Saved determinants 415836 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.876423 GB ] [ VIRT MEM : 11.000694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.090262 s ] [ CPU TIME: 28301.250405 s ] <<<<< .. + +* Number of generators 404957 + +.. >>>>> [ RES MEM : 5.876423 GB ] [ VIRT MEM : 11.000694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.091475 s ] [ CPU TIME: 28301.338269 s ] <<<<< .. + +* Number of selectors 404957 +* Number of comb teeth 100 +* pt2_n_tasks_max 41 +* PT2 Energy denominator -154.1340421321800 + +.. >>>>> [ RES MEM : 5.922352 GB ] [ VIRT MEM : 11.046856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.329349 s ] [ CPU TIME: 28318.422154 s ] <<<<< .. + +* Number of generators 404957 + +.. >>>>> [ RES MEM : 5.922352 GB ] [ VIRT MEM : 11.046856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.330549 s ] [ CPU TIME: 28318.509027 s ] <<<<< .. + +* Number of selectors 404957 +* Number of comb teeth 100 +* pt2_n_tasks_max 41 +* Number of tasks 547617 +* Number of fragmented tasks 20349 +* Number of threads for PT2 72 +* Memory (Gb) 4.513685753159225 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2216823389 0.688E-03 0.4576021786 0.0186719103 60.0156 + 4 -154.2217717974 0.472E-03 0.4590071967 0.0186612799 71.7654 + 6 -154.2216815991 0.453E-03 0.4599397750 0.0186120021 86.9064 + 10 -154.2225605013 0.670E-03 0.4620192999 0.0188871906 106.7704 + 12 -154.2222880019 0.509E-03 0.4589497947 0.0188813875 110.2985 + 18 -154.2224218250 0.389E-03 0.4594680141 0.0189145089 118.0244 + 19 -154.2223009392 0.388E-03 0.4588218410 0.0188865425 123.6435 + 20 -154.2221547542 0.396E-03 0.4581681548 0.0188519303 133.7294 + 23 -154.2222079494 0.403E-03 0.4589289707 0.0188469577 142.5615 + 24 -154.2223461210 0.410E-03 0.4596114194 0.0188768405 144.4815 + 27 -154.2223617080 0.375E-03 0.4604084161 0.0188553642 152.9824 + 29 -154.2223714116 0.348E-03 0.4609067320 0.0188490843 163.0095 + 31 -154.2222934184 0.317E-03 0.4603503209 0.0188354226 171.0334 + 33 -154.2222101533 0.309E-03 0.4597583191 0.0188234305 173.7275 + 34 -154.2221037702 0.318E-03 0.4592045854 0.0188018456 201.2164 + 41 -154.2220491404 0.306E-03 0.4590184058 0.0187835411 204.8434 + 43 -154.2219805826 0.307E-03 0.4580761551 0.0187884013 212.0064 + 45 -154.2220289753 0.298E-03 0.4584076814 0.0187940237 216.6004 + 47 -154.2220330600 0.286E-03 0.4585927065 0.0187884527 218.3774 + 48 -154.2220048037 0.281E-03 0.4583330636 0.0187863523 224.9330 + 49 -154.2219891310 0.265E-03 0.4583461392 0.0187815532 229.3654 + 50 -154.2219839030 0.259E-03 0.4583306545 0.0187804171 234.0903 + 53 -154.2220051301 0.253E-03 0.4583120773 0.0187870217 236.4205 + 54 -154.2219954074 0.248E-03 0.4583976424 0.0187808807 242.4004 + 55 -154.2219714237 0.245E-03 0.4582179596 0.0187765579 261.5584 + 61 -154.2219435953 0.239E-03 0.4583207526 0.0187610681 268.7534 + 68 -154.2219208701 0.226E-03 0.4584158901 0.0187520828 273.4327 + 71 -154.2219038108 0.218E-03 0.4583205886 0.0187487946 288.5624 + 77 -154.2218176521 0.202E-03 0.4578533538 0.0187312804 290.2354 + 78 -154.2218259393 0.200E-03 0.4578412379 0.0187346543 291.5424 + 79 -154.2218078474 0.198E-03 0.4577192169 0.0187323670 296.5582 + 80 -154.2217999674 0.196E-03 0.4576710896 0.0187308281 315.4241 + 87 -154.2218257073 0.181E-03 0.4579216107 0.0187317081 317.1788 + 89 -154.2218114684 0.178E-03 0.4577927889 0.0187307806 322.0464 + 91 -154.2218044042 0.175E-03 0.4578589071 0.0187261857 350.6354 + 92 -154.2218013786 0.173E-03 0.4579280499 0.0187230081 352.4538 + 105 -154.2216988178 0.154E-03 0.4575980232 0.0186962596 355.6724 + 111 -154.2216599325 0.150E-03 0.4573189568 0.0186904348 359.1914 + 113 -154.2216602835 0.141E-03 0.4573168920 0.0186913113 364.9914 + 119 -154.2216311487 0.141E-03 0.4570389540 0.0186875961 366.8886 + 120 -154.2216332175 0.140E-03 0.4570038896 0.0186892861 369.9333 + 121 -154.2216255101 0.139E-03 0.4569323804 0.0186887842 375.0014 + 122 -154.2216078130 0.139E-03 0.4568663250 0.0186844790 388.6858 +========== ================= =========== =============== =============== ================= + n_d = 415836 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.265594 GB ] [ VIRT MEM : 11.001568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.705543 s ] [ CPU TIME: 56192.254544 s ] <<<<< .. + +* Number of generators 404957 + +.. >>>>> [ RES MEM : 6.265594 GB ] [ VIRT MEM : 11.001568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 808.706877 s ] [ CPU TIME: 56192.350858 s ] <<<<< .. + +* Number of selectors 404957 +* Number of comb teeth 100 +* pt2_n_tasks_max 41 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8453663882817277 + +Summary at N_det = 415836 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13404213 +# PT2 -0.08756568 0.00013909 +# rPT2 -0.08595957 0.00013654 +# +# E+PT2 -154.22160781 0.00013909 +# E+rPT2 -154.22000170 0.00013654 +# ============ ============================= + + N_det = 415836 + N_states = 1 + N_sop = 41013 + + * State 1 + < S^2 > = 2.00000001847633 + E = -154.134042132180 + Variance = 0.456866324988196 + PT norm = 0.136691181225840 + PT2 = -8.756568083918845E-002 + rPT2 = -8.595957103715400E-002 + E+PT2 = -154.221607813019 +/- 1.390908596215159E-004 + E+rPT2 = -154.220001703217 +/- 1.365396867091306E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.662247567727 + Vee = 149.160967344498 + Vecp = 0.000000000000000E+000 + T = 153.917418484005 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1104 -154.23844209 + -0.1502 -154.24036187 + -0.1994 -154.23875167 + -0.2506 -154.23788283 + -0.2961 -154.23746501 + -0.3338 -154.23723640 + -0.3643 -154.23701953 + =========== =================== + +* Number of unique beta determinants 69504 +* Number of unique alpha determinants 183995 + +.. >>>>> [ RES MEM : 6.378258 GB ] [ VIRT MEM : 11.352795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 830.147444 s ] [ CPU TIME: 57721.138369 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 831711 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.646692276000977 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1340421401 2.000000 0.264E-02 + 2 -154.1428218412 2.000001 0.162E-03 + 3 -154.1430434484 2.000000 0.265E-04 + 4 -154.1430947132 2.000000 0.127E-04 + 5 -154.1431064711 2.000000 0.202E-06 + 6 -154.1431069506 2.000000 0.136E-07 + 7 -154.1431069796 2.000000 0.789E-09 + 8 -154.1431069813 2.000000 0.506E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.429695 GB ] [ VIRT MEM : 11.623581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.179519 s ] [ CPU TIME: 69384.792491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.723255 GB ] [ VIRT MEM : 10.693394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.304172 s ] [ CPU TIME: 69392.114570 s ] <<<<< .. + +* Energy of state 1 -154.1431069812938 +* S^2 of state 1 2.000000033120100 +* Saved determinants 831711 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 10.669476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1006.072394 s ] [ CPU TIME: 69561.968155 s ] <<<<< .. + +* Number of generators 803092 + +.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 10.669476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1006.074464 s ] [ CPU TIME: 69562.115218 s ] <<<<< .. + +* Number of selectors 803092 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* PT2 Energy denominator -154.1431069812938 + +.. >>>>> [ RES MEM : 5.809391 GB ] [ VIRT MEM : 10.779392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1006.578503 s ] [ CPU TIME: 69597.808653 s ] <<<<< .. + +* Number of generators 803092 + +.. >>>>> [ RES MEM : 5.809391 GB ] [ VIRT MEM : 10.779392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1006.580556 s ] [ CPU TIME: 69597.954754 s ] <<<<< .. + +* Number of selectors 803092 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 +* Number of tasks 1068116 +* Number of fragmented tasks 22058 +* Number of threads for PT2 72 +* Memory (Gb) 9.018779228776694 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2216474408 0.156E-02 0.4257869929 0.0159051953 107.8795 + 4 -154.2223976870 0.133E-02 0.4298989502 0.0160686484 111.3459 + 5 -154.2240919108 0.190E-02 0.4400165738 0.0163810997 143.1545 + 8 -154.2240327347 0.126E-02 0.4371143725 0.0164328126 175.9439 + 9 -154.2241906775 0.112E-02 0.4397868974 0.0163969585 177.4195 + 13 -154.2238578756 0.859E-03 0.4378516911 0.0163413533 200.9345 + 17 -154.2241823883 0.704E-03 0.4408848823 0.0163657692 212.3225 + 18 -154.2244041514 0.701E-03 0.4417966154 0.0164189186 216.6325 + 19 -154.2242633982 0.677E-03 0.4410940801 0.0163906078 224.3535 + 20 -154.2244146966 0.660E-03 0.4418625115 0.0164318426 243.8175 + 21 -154.2245888770 0.650E-03 0.4425567963 0.0164728236 246.4895 + 22 -154.2244134338 0.644E-03 0.4413801736 0.0164439920 265.7575 + 23 -154.2243501580 0.619E-03 0.4411604715 0.0164299890 275.7835 + 28 -154.2241520382 0.461E-03 0.4389576409 0.0164284637 299.3105 + 29 -154.2241409866 0.445E-03 0.4386733569 0.0164313514 302.6748 + 30 -154.2241380143 0.430E-03 0.4384448123 0.0164361832 318.6145 + 31 -154.2241242234 0.416E-03 0.4383200643 0.0164354064 336.1645 + 34 -154.2241398132 0.381E-03 0.4377025918 0.0164637979 354.0057 + 37 -154.2240059197 0.366E-03 0.4364303347 0.0164561578 361.0305 + 38 -154.2240394180 0.358E-03 0.4368355829 0.0164574057 372.0625 + 40 -154.2240134061 0.347E-03 0.4366695649 0.0164547697 375.7156 + 41 -154.2239984384 0.339E-03 0.4366186679 0.0164515166 379.4735 + 42 -154.2239265905 0.339E-03 0.4362465968 0.0164353461 384.6855 + 43 -154.2239162165 0.331E-03 0.4361926926 0.0164325336 402.1976 + 44 -154.2239417993 0.324E-03 0.4363604887 0.0164366710 405.0201 + 45 -154.2239703346 0.318E-03 0.4363317301 0.0164470262 422.7776 + 47 -154.2239906562 0.288E-03 0.4361890711 0.0164616797 425.9095 + 48 -154.2240074292 0.283E-03 0.4362430691 0.0164650203 428.8249 + 50 -154.2240347368 0.274E-03 0.4364959331 0.0164648482 444.6405 + 51 -154.2240290297 0.269E-03 0.4363825555 0.0164668632 445.9001 + 52 -154.2239994073 0.265E-03 0.4361884476 0.0164616745 464.4765 + 55 -154.2238628941 0.274E-03 0.4353557523 0.0164358950 474.6766 + 60 -154.2238135083 0.260E-03 0.4346251969 0.0164404417 487.0585 + 61 -154.2238521278 0.253E-03 0.4347630990 0.0164533700 489.6115 + 67 -154.2237461908 0.235E-03 0.4340549379 0.0164366728 500.2528 + 69 -154.2236480080 0.236E-03 0.4336335385 0.0164129822 520.2905 + 71 -154.2236595447 0.229E-03 0.4336670518 0.0164173098 532.8525 + 76 -154.2236308777 0.219E-03 0.4336757484 0.0164053379 537.6485 + 77 -154.2236325704 0.216E-03 0.4336704158 0.0164052839 567.2545 + 82 -154.2235941033 0.198E-03 0.4335678005 0.0163957968 571.9382 + 83 -154.2236187593 0.197E-03 0.4338538645 0.0163963294 582.4185 + 86 -154.2236208826 0.191E-03 0.4339971370 0.0163924152 585.0385 + 89 -154.2235406919 0.164E-03 0.4337208061 0.0163714873 594.4835 + 91 -154.2235224350 0.161E-03 0.4336562579 0.0163668948 595.8925 + 93 -154.2235498081 0.160E-03 0.4338181951 0.0163713431 618.8895 + 94 -154.2235352613 0.159E-03 0.4337541858 0.0163675493 622.4065 + 95 -154.2235581248 0.159E-03 0.4337935557 0.0163747127 631.7825 + 97 -154.2235667880 0.156E-03 0.4339058976 0.0163738138 634.2365 + 103 -154.2235813871 0.148E-03 0.4339935909 0.0163776368 644.1859 + 104 -154.2235465278 0.151E-03 0.4338004319 0.0163709198 646.4814 + 105 -154.2235682876 0.151E-03 0.4339457412 0.0163752435 657.8390 + 110 -154.2235533462 0.146E-03 0.4337420070 0.0163770675 659.2164 + 113 -154.2235750821 0.143E-03 0.4339842910 0.0163771581 669.8419 +========== ================= =========== =============== =============== ================= + n_d = 831711 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.601028 GB ] [ VIRT MEM : 11.153561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1696.395662 s ] [ CPU TIME: 118753.996728 s ] <<<<< .. + +* Number of generators 803092 + +.. >>>>> [ RES MEM : 6.601028 GB ] [ VIRT MEM : 11.153561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1696.397781 s ] [ CPU TIME: 118754.149652 s ] <<<<< .. + +* Number of selectors 803092 +* Number of comb teeth 100 +* pt2_n_tasks_max 81 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8581584719299996 + +Summary at N_det = 831711 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14310698 +# PT2 -0.08046810 0.00014299 +# rPT2 -0.07917150 0.00014068 +# +# E+PT2 -154.22357508 0.00014299 +# E+rPT2 -154.22227848 0.00014068 +# ============ ============================= + + N_det = 831711 + N_states = 1 + N_sop = 64693 + + * State 1 + < S^2 > = 2.00000003312010 + E = -154.143106981294 + Variance = 0.433984291032486 + PT norm = 0.127973271214298 + PT2 = -8.046810077983294E-002 + rPT2 = -7.917149665845821E-002 + E+PT2 = -154.223575082074 +/- 1.429885150437897E-004 + E+rPT2 = -154.222278477952 +/- 1.406845026945695E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.669217517381 + Vee = 149.148688801953 + Vecp = 0.000000000000000E+000 + T = 153.927602127089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0860 -154.24883323 + -0.1104 -154.24048646 + -0.1502 -154.24095078 + -0.1994 -154.23945953 + -0.2506 -154.23859591 + -0.2961 -154.23814352 + -0.3338 -154.23787977 + =========== =================== + +* Number of unique beta determinants 133735 +* Number of unique alpha determinants 334114 + +.. >>>>> [ RES MEM : 6.826626 GB ] [ VIRT MEM : 11.914295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1751.829548 s ] [ CPU TIME: 122682.390320 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1663431 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.193196948617697 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1431070005 2.000000 0.167E-02 + 2 -154.1488319305 2.000001 0.143E-03 + 3 -154.1490153880 2.000000 0.336E-04 + 4 -154.1490788207 2.000000 0.150E-04 + 5 -154.1490974523 2.000000 0.262E-06 + 6 -154.1490981341 2.000000 0.171E-07 + 7 -154.1490981734 2.000000 0.104E-08 + 8 -154.1490981759 2.000000 0.670E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.206120 GB ] [ VIRT MEM : 12.729549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2181.585982 s ] [ CPU TIME: 152910.469268 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.793449 GB ] [ VIRT MEM : 10.870163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2181.761298 s ] [ CPU TIME: 152916.764310 s ] <<<<< .. + +* Energy of state 1 -154.1490981758583 +* S^2 of state 1 1.999999997793511 +* Saved determinants 1663431 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.721222 GB ] [ VIRT MEM : 10.513676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2202.170584 s ] [ CPU TIME: 153198.839308 s ] <<<<< .. + +* Number of generators 1595207 + +.. >>>>> [ RES MEM : 5.721222 GB ] [ VIRT MEM : 10.513676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2202.174386 s ] [ CPU TIME: 153199.112867 s ] <<<<< .. + +* Number of selectors 1595207 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 +* PT2 Energy denominator -154.1490981758583 + +.. >>>>> [ RES MEM : 5.940754 GB ] [ VIRT MEM : 10.735455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2203.144026 s ] [ CPU TIME: 153265.084297 s ] <<<<< .. + +* Number of generators 1595207 + +.. >>>>> [ RES MEM : 5.940754 GB ] [ VIRT MEM : 10.735455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2203.147798 s ] [ CPU TIME: 153265.357120 s ] <<<<< .. + +* Number of selectors 1595207 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 +* Number of tasks 2037504 +* Number of fragmented tasks 23283 +* Number of threads for PT2 72 +* Memory (Gb) 18.02849277440459 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2268445689 0.196E-02 0.4278505791 0.0152861034 187.3033 + 4 -154.2257263109 0.180E-02 0.4221333473 0.0150732488 208.9153 + 5 -154.2261926058 0.156E-02 0.4255550634 0.0151495451 270.2843 + 7 -154.2250963858 0.130E-02 0.4187450950 0.0149635492 305.4283 + 8 -154.2253145671 0.114E-02 0.4192523610 0.0150320313 312.8383 + 9 -154.2256061966 0.991E-03 0.4219522613 0.0150589699 330.2923 + 11 -154.2253558544 0.832E-03 0.4206653103 0.0150020682 340.3913 + 12 -154.2253273662 0.758E-03 0.4206892603 0.0149904587 371.3673 + 13 -154.2251777919 0.713E-03 0.4198707027 0.0149582028 424.3275 + 14 -154.2250234462 0.670E-03 0.4187006758 0.0149404157 437.9096 + 19 -154.2245677487 0.584E-03 0.4172161929 0.0148204919 471.6463 + 21 -154.2244130168 0.545E-03 0.4166414580 0.0147795588 504.0513 + 22 -154.2246250329 0.562E-03 0.4179396094 0.0148157197 562.1243 + 23 -154.2245596686 0.541E-03 0.4173925132 0.0148086572 563.8757 + 28 -154.2248199989 0.519E-03 0.4191693835 0.0148552646 611.5012 + 30 -154.2248044433 0.484E-03 0.4192351414 0.0148490706 645.6523 + 32 -154.2247351212 0.466E-03 0.4189733606 0.0148328128 668.3733 + 33 -154.2247286063 0.452E-03 0.4186953943 0.0148397194 688.1773 + 34 -154.2247878147 0.416E-03 0.4192357217 0.0148427164 690.1296 + 35 -154.2248322332 0.406E-03 0.4194913989 0.0148499930 694.4143 + 36 -154.2248058035 0.396E-03 0.4192673055 0.0148469656 734.2143 + 37 -154.2248697845 0.390E-03 0.4196330278 0.0148608399 738.4493 + 39 -154.2248599947 0.384E-03 0.4193619904 0.0148678161 749.7183 + 40 -154.2249568830 0.387E-03 0.4198280801 0.0148872044 773.4503 + 42 -154.2249955890 0.366E-03 0.4200278716 0.0148978994 793.1087 + 43 -154.2249783407 0.357E-03 0.4198875851 0.0148949775 824.2524 + 45 -154.2250695231 0.347E-03 0.4201932735 0.0149171279 847.1933 + 48 -154.2248574249 0.349E-03 0.4190218153 0.0148762581 849.5153 + 50 -154.2248863920 0.336E-03 0.4190675146 0.0148860157 911.7713 + 54 -154.2249529500 0.280E-03 0.4191956632 0.0149041823 933.7453 + 55 -154.2249218126 0.277E-03 0.4189227243 0.0149005413 948.1005 + 58 -154.2249208433 0.264E-03 0.4189165500 0.0148990398 970.8287 + 61 -154.2249694048 0.255E-03 0.4190477047 0.0149141142 973.2643 + 62 -154.2249978948 0.239E-03 0.4191903256 0.0149211692 992.1982 + 63 -154.2249706054 0.237E-03 0.4189790248 0.0149175239 1003.1233 + 67 -154.2250093564 0.229E-03 0.4193117731 0.0149196057 1009.3313 + 69 -154.2250634529 0.226E-03 0.4198161345 0.0149242500 1031.6043 + 71 -154.2250538986 0.220E-03 0.4196282682 0.0149266734 1063.2552 + 74 -154.2249991538 0.214E-03 0.4192769775 0.0149165469 1079.5193 + 76 -154.2250039375 0.208E-03 0.4193110213 0.0149165854 1088.8523 + 80 -154.2250050316 0.201E-03 0.4194066301 0.0149149610 1104.0913 + 82 -154.2250460232 0.198E-03 0.4197650397 0.0149178287 1129.4237 + 84 -154.2250680726 0.194E-03 0.4200163036 0.0149183100 1140.6121 + 85 -154.2250813248 0.175E-03 0.4201304411 0.0149203862 1157.6873 + 89 -154.2251221833 0.169E-03 0.4204177896 0.0149285369 1165.8767 + 90 -154.2251090011 0.168E-03 0.4203982351 0.0149245805 1183.2803 + 91 -154.2251172678 0.166E-03 0.4203974423 0.0149272381 1195.6923 + 93 -154.2250794724 0.164E-03 0.4202218157 0.0149199096 1199.0810 + 94 -154.2250761816 0.163E-03 0.4202827080 0.0149169626 1209.4516 + 96 -154.2251187104 0.162E-03 0.4205238155 0.0149244877 1268.5053 + 104 -154.2251492662 0.150E-03 0.4206045483 0.0149324972 1311.0743 + 105 -154.2251776561 0.151E-03 0.4207658844 0.0149378471 1318.4479 + 111 -154.2251520499 0.141E-03 0.4205389748 0.0149351006 1330.0098 + 114 -154.2251764072 0.140E-03 0.4208468325 0.0149356241 1339.8601 + 115 -154.2251643054 0.140E-03 0.4208210356 0.0149324335 1355.8352 + 118 -154.2251592555 0.138E-03 0.4207501220 0.0149324700 1361.6263 + 120 -154.2251990953 0.139E-03 0.4210145054 0.0149387359 1380.5908 + 123 -154.2251813180 0.136E-03 0.4209501176 0.0149338891 1391.8079 + 124 -154.2251685936 0.137E-03 0.4209023727 0.0149301254 1416.7341 +========== ================= =========== =============== =============== ================= + n_d = 1663431 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.568459 GB ] [ VIRT MEM : 12.073563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3627.032707 s ] [ CPU TIME: 254424.123022 s ] <<<<< .. + +* Number of generators 1595207 + +.. >>>>> [ RES MEM : 7.568459 GB ] [ VIRT MEM : 12.073563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3627.036500 s ] [ CPU TIME: 254424.396004 s ] <<<<< .. + +* Number of selectors 1595207 +* Number of comb teeth 100 +* pt2_n_tasks_max 160 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8661485731057947 + +Summary at N_det = 1663431 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14909818 +# PT2 -0.07606744 0.00013550 +# rPT2 -0.07494832 0.00013351 +# +# E+PT2 -154.22516562 0.00013550 +# E+rPT2 -154.22404650 0.00013351 +# ============ ============================= + + N_det = 1663431 + N_states = 1 + N_sop = 99240 + + * State 1 + < S^2 > = 1.99999999779351 + E = -154.149098175858 + Variance = 0.420824380108964 + PT norm = 0.122195860577710 + PT2 = -7.606744043456760E-002 + rPT2 = -7.494832491243023E-002 + E+PT2 = -154.225165616293 +/- 1.354995366670507E-004 + E+rPT2 = -154.224046500771 +/- 1.335060472863089E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.680723176451 + Vee = 149.142844207579 + Vecp = 0.000000000000000E+000 + T = 153.938961185969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0792 -154.25542347 + -0.0860 -154.25126505 + -0.1104 -154.24235408 + -0.1502 -154.24180948 + -0.1994 -154.24023526 + -0.2506 -154.23932078 + -0.2961 -154.23882434 + =========== =================== + +* Number of unique beta determinants 264951 +* Number of unique alpha determinants 636235 + +.. >>>>> [ RES MEM : 7.273193 GB ] [ VIRT MEM : 12.841442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3796.543008 s ] [ CPU TIME: 266378.910905 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3326873 +* Number of threads for diagonalization 72 +* Memory(Gb) 6.291771620512009 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1490981812 2.000000 0.111E-02 + 2 -154.1531508005 2.000001 0.983E-04 + 3 -154.1532639723 2.000000 0.219E-04 + 4 -154.1533099212 2.000000 0.109E-04 + 5 -154.1533258292 2.000000 0.247E-06 + 6 -154.1533265128 2.000000 0.216E-07 + 7 -154.1533265600 2.000000 0.150E-08 + 8 -154.1533265640 2.000000 0.123E-09 + 9 -154.1533265642 2.000000 0.843E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.017910 GB ] [ VIRT MEM : 16.324673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5298.493214 s ] [ CPU TIME: 371996.956359 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.043465 GB ] [ VIRT MEM : 12.606400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5298.813456 s ] [ CPU TIME: 372003.679073 s ] <<<<< .. + +* Energy of state 1 -154.1533265642187 +* S^2 of state 1 2.000000047787884 +* Saved determinants 3326873 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.469280 GB ] [ VIRT MEM : 12.046436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5339.820108 s ] [ CPU TIME: 372521.833596 s ] <<<<< .. + +* Number of generators 3142683 + +.. >>>>> [ RES MEM : 6.469280 GB ] [ VIRT MEM : 12.046436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5339.827194 s ] [ CPU TIME: 372522.343136 s ] <<<<< .. + +* Number of selectors 3142683 +* Number of comb teeth 100 +* pt2_n_tasks_max 315 +* PT2 Energy denominator -154.1533265642187 + +.. >>>>> [ RES MEM : 7.084198 GB ] [ VIRT MEM : 12.668858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5342.003041 s ] [ CPU TIME: 372645.387075 s ] <<<<< .. + +* Number of generators 3142683 + +.. >>>>> [ RES MEM : 7.084198 GB ] [ VIRT MEM : 12.668858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5342.009758 s ] [ CPU TIME: 372645.393721 s ] <<<<< .. + +* Number of selectors 3142683 +* Number of comb teeth 100 +* pt2_n_tasks_max 315 +* Number of tasks 3920861 +* Number of fragmented tasks 24405 +* Number of threads for PT2 72 +* Memory (Gb) 31.17757495272905 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2261160943 0.223E-02 0.4096547357 0.0139364461 331.5834 + 4 -154.2268879438 0.171E-02 0.4155309453 0.0140407749 410.5891 + 5 -154.2262682134 0.145E-02 0.4115615702 0.0139242789 521.8974 + 7 -154.2256603203 0.108E-02 0.4068457671 0.0138488933 572.0835 + 8 -154.2258421344 0.988E-03 0.4083662149 0.0138734169 637.6105 + 9 -154.2260721917 0.899E-03 0.4101310424 0.0138976019 659.7465 + 10 -154.2258288155 0.839E-03 0.4085534078 0.0138598740 673.2326 + 11 -154.2257257284 0.764E-03 0.4073051863 0.0138570487 724.8875 + 12 -154.2260815926 0.730E-03 0.4086321996 0.0139565526 817.4665 + 14 -154.2260780869 0.727E-03 0.4088004808 0.0139587959 836.7545 + 15 -154.2258975109 0.700E-03 0.4078398880 0.0139234072 862.8985 + 17 -154.2255759182 0.681E-03 0.4061880392 0.0138566015 880.3929 + 18 -154.2257100387 0.656E-03 0.4071482239 0.0138694947 944.3426 + 19 -154.2257118927 0.620E-03 0.4073102117 0.0138706223 1013.1754 + 20 -154.2256426732 0.592E-03 0.4067463610 0.0138617605 1028.5943 + 21 -154.2258504833 0.601E-03 0.4083668654 0.0138836312 1084.0543 + 22 -154.2257799257 0.555E-03 0.4078479907 0.0138711737 1112.6882 + 24 -154.2259941244 0.539E-03 0.4087880491 0.0139229545 1147.0584 + 25 -154.2259201386 0.522E-03 0.4084733367 0.0139048866 1190.7766 + 26 -154.2259767978 0.505E-03 0.4093030964 0.0139012348 1213.3345 + 27 -154.2259492762 0.486E-03 0.4091540550 0.0138969594 1243.0066 + 28 -154.2257356829 0.516E-03 0.4076260140 0.0138696564 1317.4515 + 29 -154.2256942584 0.483E-03 0.4070307435 0.0138757323 1362.3114 + 30 -154.2256732228 0.467E-03 0.4066536110 0.0138818986 1379.5835 + 31 -154.2257240200 0.454E-03 0.4069962353 0.0138887277 1442.3984 + 32 -154.2257404368 0.440E-03 0.4071859697 0.0138889594 1446.2780 + 33 -154.2257261045 0.427E-03 0.4069620458 0.0138915696 1491.8794 + 34 -154.2257607581 0.407E-03 0.4073389470 0.0138915435 1551.4904 + 35 -154.2257691783 0.395E-03 0.4073296966 0.0138932348 1569.6024 + 36 -154.2257988270 0.385E-03 0.4074218925 0.0139010183 1576.4414 + 38 -154.2259091160 0.378E-03 0.4080319846 0.0139269514 1626.4166 + 41 -154.2258704645 0.350E-03 0.4080102317 0.0139142499 1705.2142 + 42 -154.2258491947 0.342E-03 0.4077986955 0.0139134636 1710.3604 + 43 -154.2258904354 0.337E-03 0.4083260756 0.0139107866 1755.6749 + 44 -154.2259241716 0.331E-03 0.4085335399 0.0139171208 1774.0585 + 45 -154.2259255219 0.323E-03 0.4086059184 0.0139151034 1789.4136 + 47 -154.2259630795 0.298E-03 0.4091347154 0.0139112231 1874.7904 + 49 -154.2259282122 0.293E-03 0.4087815157 0.0139100380 1876.4644 + 50 -154.2258796597 0.291E-03 0.4085317970 0.0139005724 1942.6727 + 51 -154.2258785689 0.285E-03 0.4085100702 0.0139013194 1985.7825 + 52 -154.2258045867 0.290E-03 0.4080003980 0.0138887751 2007.2725 + 54 -154.2258375292 0.282E-03 0.4082701773 0.0138917682 2015.0475 + 55 -154.2258035668 0.280E-03 0.4081472424 0.0138849473 2051.1444 + 56 -154.2257972822 0.275E-03 0.4081702640 0.0138815989 2057.9545 + 58 -154.2258690289 0.272E-03 0.4083097076 0.0139040347 2095.9055 + 60 -154.2258140478 0.267E-03 0.4080408783 0.0138921799 2106.8295 + 62 -154.2258805796 0.265E-03 0.4084954363 0.0139041172 2136.5295 + 63 -154.2258897167 0.255E-03 0.4086609177 0.0139005723 2197.4215 + 67 -154.2259408175 0.246E-03 0.4091422603 0.0139033941 2206.7204 + 69 -154.2258862079 0.243E-03 0.4088845339 0.0138930861 2272.3819 + 70 -154.2258472630 0.243E-03 0.4086649754 0.0138862419 2295.2375 + 71 -154.2258751750 0.241E-03 0.4086638540 0.0138957715 2306.4866 + 74 -154.2258611157 0.241E-03 0.4085033921 0.0138956535 2423.4595 + 78 -154.2258537728 0.231E-03 0.4085158358 0.0138934878 2443.0095 + 80 -154.2258403468 0.227E-03 0.4083064586 0.0138942339 2497.0185 + 84 -154.2256960098 0.210E-03 0.4076428265 0.0138609129 2546.0330 + 87 -154.2257006945 0.204E-03 0.4075805038 0.0138648253 2570.7106 + 89 -154.2256716499 0.202E-03 0.4072347751 0.0138648405 2575.4405 + 90 -154.2256280080 0.205E-03 0.4069133710 0.0138588548 2579.3036 + 91 -154.2256559447 0.204E-03 0.4070421696 0.0138653610 2676.0005 + 95 -154.2255938453 0.200E-03 0.4067149240 0.0138540403 2682.5394 + 96 -154.2256337651 0.200E-03 0.4069726192 0.0138599610 2717.5574 + 97 -154.2256320152 0.198E-03 0.4069593343 0.0138596066 2775.9145 + 103 -154.2256707845 0.194E-03 0.4073266901 0.0138635779 2843.1664 + 105 -154.2256801737 0.191E-03 0.4072938598 0.0138680129 2896.7475 + 112 -154.2256755969 0.176E-03 0.4071032677 0.0138744116 2906.4034 + 113 -154.2256863464 0.174E-03 0.4071419791 0.0138770777 2961.8744 + 115 -154.2256753039 0.173E-03 0.4070312045 0.0138764080 2982.7395 + 116 -154.2256913254 0.173E-03 0.4071912800 0.0138775177 2996.7692 + 117 -154.2256936356 0.171E-03 0.4072139133 0.0138775446 3025.7065 + 121 -154.2256935469 0.167E-03 0.4072021072 0.0138782702 3055.8502 + 123 -154.2257061418 0.164E-03 0.4073367494 0.0138793328 3069.2186 + 124 -154.2257093974 0.163E-03 0.4073846730 0.0138790677 3115.3664 + 125 -154.2257199411 0.162E-03 0.4074303630 0.0138811671 3123.2656 + 126 -154.2257195165 0.161E-03 0.4074472298 0.0138804418 3170.3895 + 127 -154.2257780716 0.161E-03 0.4077939666 0.0138914595 3181.4914 + 131 -154.2257872060 0.159E-03 0.4078555331 0.0138919008 3219.7497 + 133 -154.2257670549 0.158E-03 0.4076986741 0.0138891119 3265.0695 + 137 -154.2257470156 0.155E-03 0.4075104252 0.0138869943 3313.1434 + 142 -154.2256868769 0.152E-03 0.4071588789 0.0138771116 3349.4645 + 143 -154.2256947118 0.152E-03 0.4071888545 0.0138786736 3364.9584 + 145 -154.2257076652 0.151E-03 0.4073203318 0.0138794732 3367.5725 + 146 -154.2256902746 0.151E-03 0.4072025537 0.0138766735 3417.8036 + 149 -154.2256841091 0.150E-03 0.4070628771 0.0138780485 3492.4589 + 152 -154.2256781062 0.150E-03 0.4070986227 0.0138751414 3495.8127 + 153 -154.2256638852 0.139E-03 0.4071626192 0.0138678984 3506.1350 + 154 -154.2256774008 0.139E-03 0.4072496920 0.0138701405 3517.9824 + 155 -154.2256615997 0.139E-03 0.4071450572 0.0138678052 3577.5973 + 159 -154.2256498427 0.136E-03 0.4070525261 0.0138658578 3596.1769 +========== ================= =========== =============== =============== ================= + n_d = 3326873 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.951126 GB ] [ VIRT MEM : 14.150284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8951.939052 s ] [ CPU TIME: 628868.277017 s ] <<<<< .. + +* Number of generators 3142683 + +.. >>>>> [ RES MEM : 9.951126 GB ] [ VIRT MEM : 14.150284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8951.946379 s ] [ CPU TIME: 628868.797527 s ] <<<<< .. + +* Number of selectors 3142683 +* Number of comb teeth 100 +* pt2_n_tasks_max 315 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8727069572354313 + +Summary at N_det = 3326873 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15332656 +# PT2 -0.07234668 0.00013417 +# rPT2 -0.07135716 0.00013234 +# +# E+PT2 -154.22567324 0.00013417 +# E+rPT2 -154.22468372 0.00013234 +# ============ ============================= + + N_det = 3326873 + N_states = 1 + N_sop = 152494 + + * State 1 + < S^2 > = 2.00000004778788 + E = -154.153326564219 + Variance = 0.407309469098261 + PT norm = 0.117758893807234 + PT2 = -7.234667992751267E-002 + rPT2 = -7.135715899560151E-002 + E+PT2 = -154.225673244146 +/- 1.341718342676580E-004 + E+rPT2 = -154.224683723214 +/- 1.323367004562130E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.691519316312 + Vee = 149.138855964838 + Vecp = 0.000000000000000E+000 + T = 153.949517180210 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0749 -154.23734546 + -0.0792 -154.24704567 + -0.0860 -154.24861695 + -0.1104 -154.24277384 + -0.1502 -154.24207546 + -0.1994 -154.24057692 + -0.2506 -154.23968765 + =========== =================== + +* Number of unique beta determinants 505705 +* Number of unique alpha determinants 1227890 + +.. >>>>> [ RES MEM : 8.408829 GB ] [ VIRT MEM : 14.928280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9552.531101 s ] [ CPU TIME: 670748.209839 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6653767 +* Number of threads for diagonalization 72 +* Memory(Gb) 12.45175027474761 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1533265644 2.000000 0.602E-03 + 2 -154.1557724273 2.000000 0.358E-04 + 3 -154.1558110978 2.000000 0.807E-05 + 4 -154.1558245168 2.000000 0.212E-05 + 5 -154.1558295233 2.000000 0.148E-06 + 6 -154.1558298535 2.000000 0.975E-08 + 7 -154.1558298786 2.000000 0.792E-09 + 8 -154.1558298803 2.000000 0.499E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.433334 GB ] [ VIRT MEM : 22.727524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14294.823698 s ] [ CPU TIME: 1001772.732306 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.583733 GB ] [ VIRT MEM : 15.092255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14295.440656 s ] [ CPU TIME: 1001779.833178 s ] <<<<< .. + +* Energy of state 1 -154.1558298802596 +* S^2 of state 1 1.999999966315133 +* Saved determinants 6653767 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.123375 GB ] [ VIRT MEM : 14.640633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14377.912284 s ] [ CPU TIME: 1002763.826564 s ] <<<<< .. + +* Number of generators 6182278 + +.. >>>>> [ RES MEM : 8.123375 GB ] [ VIRT MEM : 14.640633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14377.925965 s ] [ CPU TIME: 1002764.794789 s ] <<<<< .. + +* Number of selectors 6182278 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1558298802596 + +.. >>>>> [ RES MEM : 9.208008 GB ] [ VIRT MEM : 15.741543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14383.000160 s ] [ CPU TIME: 1003018.758075 s ] <<<<< .. + +* Number of generators 6182278 + +.. >>>>> [ RES MEM : 9.208008 GB ] [ VIRT MEM : 15.741543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14383.013145 s ] [ CPU TIME: 1003018.770972 s ] <<<<< .. + +* Number of selectors 6182278 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 7164289 +* Number of fragmented tasks 24905 +* Number of threads for PT2 72 +* Memory (Gb) 31.51133607722819 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2272247344 0.110E-02 0.4048894753 0.0135637695 612.1072 + 4 -154.2278907563 0.969E-03 0.4102645044 0.0136304205 690.1516 + 5 -154.2270296688 0.118E-02 0.4056857046 0.0134511492 830.9876 + 6 -154.2273238333 0.997E-03 0.4072005575 0.0135147772 958.7185 + 7 -154.2270449781 0.884E-03 0.4053263695 0.0134547463 1021.4292 + 8 -154.2270866017 0.790E-03 0.4066490387 0.0134381214 1190.3848 + 9 -154.2267108653 0.750E-03 0.4044474346 0.0133703839 1289.3906 + 11 -154.2264091301 0.838E-03 0.4011892099 0.0133580033 1335.8245 + 12 -154.2262037296 0.791E-03 0.3996724116 0.0133354763 1414.0744 + 13 -154.2260266574 0.749E-03 0.3986177338 0.0133029705 1505.6767 + 14 -154.2261015407 0.696E-03 0.3984981836 0.0133381964 1607.3645 + 15 -154.2262339318 0.674E-03 0.3997742179 0.0133451170 1718.6266 + 17 -154.2262571666 0.610E-03 0.3992448534 0.0133709275 1763.8001 + 18 -154.2261119958 0.593E-03 0.3983271392 0.0133465548 1862.1585 + 19 -154.2261428563 0.615E-03 0.3993363928 0.0133241659 1938.6054 + 20 -154.2260107020 0.598E-03 0.3985478037 0.0133026752 2053.0425 + 21 -154.2258612607 0.588E-03 0.3976606199 0.0132781296 2078.8636 + 22 -154.2256092366 0.616E-03 0.3960050699 0.0132369977 2137.4205 + 23 -154.2257411400 0.603E-03 0.3968939542 0.0132590226 2208.9406 + 24 -154.2256418088 0.586E-03 0.3962698292 0.0132396917 2247.2417 + 25 -154.2255636977 0.567E-03 0.3958258156 0.0132258836 2315.5085 + 26 -154.2254978464 0.516E-03 0.3950748054 0.0132330528 2390.8378 + 27 -154.2256673750 0.525E-03 0.3958030431 0.0132710048 2519.4437 + 28 -154.2256480620 0.506E-03 0.3959983645 0.0132584652 2584.8750 + 29 -154.2257894280 0.509E-03 0.3970104346 0.0132810972 2678.1967 + 30 -154.2258503759 0.495E-03 0.3976829095 0.0132797183 2746.8906 + 31 -154.2259109262 0.483E-03 0.3981237897 0.0132914924 2841.8835 + 32 -154.2259325485 0.468E-03 0.3985270330 0.0132834913 2883.4559 + 33 -154.2259096224 0.454E-03 0.3982947356 0.0132827884 2940.7161 + 34 -154.2259540061 0.424E-03 0.3984496201 0.0132948139 3004.5986 + 35 -154.2259426830 0.412E-03 0.3984821878 0.0132894817 3067.9545 + 36 -154.2259154083 0.401E-03 0.3980829907 0.0132906541 3090.8938 + 37 -154.2259261808 0.390E-03 0.3981065357 0.0132936115 3185.3276 + 40 -154.2259336338 0.364E-03 0.3977941450 0.0133031444 3253.1075 + 41 -154.2259288768 0.355E-03 0.3978639977 0.0133005363 3326.0851 + 42 -154.2258843046 0.349E-03 0.3975427383 0.0132934983 3429.1291 + 43 -154.2258688547 0.341E-03 0.3975880807 0.0132867590 3485.3738 + 45 -154.2259096865 0.329E-03 0.3979173945 0.0132922511 3514.0425 + 46 -154.2259405560 0.324E-03 0.3980750537 0.0133000160 3534.5495 + 47 -154.2258872955 0.295E-03 0.3976838482 0.0132928863 3642.8776 + 48 -154.2259050684 0.290E-03 0.3977156773 0.0132961072 3673.7935 + 49 -154.2259128704 0.284E-03 0.3978546955 0.0132943755 3727.1879 + 50 -154.2258975255 0.278E-03 0.3976956959 0.0132930114 3773.9750 + 51 -154.2258864087 0.273E-03 0.3977780618 0.0132861665 3848.9511 + 52 -154.2258832791 0.268E-03 0.3977636631 0.0132864299 3859.2759 + 53 -154.2258434379 0.266E-03 0.3973706730 0.0132838524 3861.5783 + 54 -154.2258453511 0.261E-03 0.3973269971 0.0132863029 3956.0111 + 55 -154.2258328843 0.253E-03 0.3971801812 0.0132871642 4000.5216 + 56 -154.2258588941 0.250E-03 0.3972440048 0.0132948289 4041.7251 + 58 -154.2258349212 0.244E-03 0.3968636975 0.0132965420 4119.6630 + 59 -154.2258798257 0.244E-03 0.3971202420 0.0133054744 4134.3735 + 61 -154.2258850926 0.239E-03 0.3971785311 0.0133067573 4161.2206 + 62 -154.2258221930 0.243E-03 0.3967737649 0.0132961098 4206.1526 + 63 -154.2257684611 0.245E-03 0.3963807469 0.0132883052 4259.8766 + 65 -154.2257701031 0.243E-03 0.3964471050 0.0132871741 4288.2015 + 67 -154.2257009138 0.241E-03 0.3960019379 0.0132742752 4314.0736 + 68 -154.2256929433 0.238E-03 0.3959454664 0.0132727938 4380.6097 + 69 -154.2256908562 0.234E-03 0.3959567165 0.0132715447 4437.5857 + 71 -154.2257215653 0.230E-03 0.3962891254 0.0132731157 4509.3075 + 73 -154.2257845662 0.228E-03 0.3966030548 0.0132849634 4520.7668 + 74 -154.2257323056 0.229E-03 0.3964070883 0.0132708015 4612.9489 + 76 -154.2257003378 0.226E-03 0.3964301777 0.0132605629 4616.0786 + 77 -154.2257052876 0.223E-03 0.3965104505 0.0132593952 4740.4586 + 80 -154.2256653303 0.224E-03 0.3960809078 0.0132580907 4831.3036 + 82 -154.2256461073 0.219E-03 0.3958530238 0.0132588389 4887.4755 + 84 -154.2257846017 0.215E-03 0.3965653295 0.0132888481 4942.8797 + 85 -154.2258246420 0.216E-03 0.3968791386 0.0132937853 4958.8875 + 86 -154.2258470601 0.215E-03 0.3969377402 0.0132999671 5005.6035 + 87 -154.2258860243 0.216E-03 0.3971444342 0.0133080397 5117.8878 + 90 -154.2258388829 0.211E-03 0.3967718035 0.0133031106 5140.4286 + 91 -154.2258492888 0.209E-03 0.3967407936 0.0133084681 5150.0366 + 92 -154.2258569087 0.207E-03 0.3967599044 0.0133101310 5201.6516 + 93 -154.2258959626 0.208E-03 0.3969499048 0.0133182500 5271.0086 + 95 -154.2258955072 0.204E-03 0.3969561829 0.0133175444 5300.0156 + 96 -154.2259799174 0.203E-03 0.3974683589 0.0133300404 5330.8884 + 97 -154.2259736164 0.201E-03 0.3974316217 0.0133291659 5338.4255 + 98 -154.2259568611 0.200E-03 0.3973674101 0.0133257353 5424.7276 + 103 -154.2259508562 0.192E-03 0.3972302000 0.0133282362 5503.9155 + 104 -154.2259639180 0.190E-03 0.3973466320 0.0133296002 5544.8291 + 105 -154.2259741589 0.189E-03 0.3974334278 0.0133305358 5566.9988 + 106 -154.2259607563 0.187E-03 0.3973684611 0.0133274308 5600.9421 + 107 -154.2259685539 0.186E-03 0.3974016298 0.0133295362 5602.9367 + 109 -154.2259391802 0.184E-03 0.3972138779 0.0133246530 5631.5426 + 110 -154.2259336995 0.182E-03 0.3971153027 0.0133263411 5709.5510 + 112 -154.2259180632 0.178E-03 0.3971891499 0.0133166787 5731.3516 + 114 -154.2259207943 0.178E-03 0.3971788244 0.0133174829 5819.5755 + 115 -154.2259278521 0.176E-03 0.3972157520 0.0133185679 5828.8146 + 117 -154.2259261758 0.174E-03 0.3972221073 0.0133174118 5871.2102 + 119 -154.2259542135 0.172E-03 0.3973791658 0.0133229042 5898.0446 + 120 -154.2259299689 0.173E-03 0.3972284630 0.0133186529 5927.7727 + 121 -154.2259233689 0.171E-03 0.3971774238 0.0133182107 5957.1640 + 123 -154.2259299638 0.169E-03 0.3971956087 0.0133195381 6007.9196 + 124 -154.2259351444 0.167E-03 0.3972539957 0.0133194513 6087.1506 + 126 -154.2259314387 0.165E-03 0.3972564495 0.0133181880 6154.6936 + 127 -154.2259235492 0.162E-03 0.3972525729 0.0133147295 6187.7446 + 129 -154.2259153698 0.160E-03 0.3971929680 0.0133130605 6266.1466 + 131 -154.2259135517 0.158E-03 0.3971683818 0.0133132578 6325.9081 + 133 -154.2259109956 0.156E-03 0.3971162715 0.0133136856 6346.3649 + 136 -154.2258977292 0.154E-03 0.3970131620 0.0133117193 6425.4607 + 138 -154.2259165286 0.152E-03 0.3971650201 0.0133140042 6488.0716 + 141 -154.2259376928 0.150E-03 0.3974717747 0.0133123993 6507.4336 + 142 -154.2259322566 0.149E-03 0.3974263725 0.0133115663 6546.6265 + 143 -154.2259260629 0.148E-03 0.3974044732 0.0133099780 6560.5355 + 144 -154.2259295391 0.147E-03 0.3974227348 0.0133107907 6590.0395 + 146 -154.2259542703 0.146E-03 0.3975926498 0.0133145579 6643.8096 + 148 -154.2259788980 0.146E-03 0.3977667024 0.0133194034 6684.0809 + 149 -154.2259701097 0.145E-03 0.3977160716 0.0133183047 6741.8762 + 151 -154.2259753464 0.144E-03 0.3977613657 0.0133190423 6775.1096 + 152 -154.2259653200 0.143E-03 0.3976966049 0.0133172010 6813.2385 + 153 -154.2260114927 0.139E-03 0.3979421352 0.0133257482 6855.1655 + 154 -154.2260096073 0.138E-03 0.3979293158 0.0133255960 6877.5355 + 155 -154.2260049358 0.137E-03 0.3978607779 0.0133258027 6921.0760 + 157 -154.2260174972 0.136E-03 0.3979297072 0.0133281193 6950.1539 + 159 -154.2260326305 0.135E-03 0.3980181253 0.0133305317 6959.3720 +========== ================= =========== =============== =============== ================= + n_d = 6653767 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.870026 GB ] [ VIRT MEM : 15.917881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21368.672171 s ] [ CPU TIME: 1499938.342956 s ] <<<<< .. + +* Number of generators 6182278 + +.. >>>>> [ RES MEM : 11.870026 GB ] [ VIRT MEM : 15.917881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21368.685593 s ] [ CPU TIME: 1499938.356291 s ] <<<<< .. + +* Number of selectors 6182278 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8765074706080418 + +Summary at N_det = 6653767 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15582988 +# PT2 -0.07020275 0.00013478 +# rPT2 -0.06927922 0.00013301 +# +# E+PT2 -154.22603263 0.00013478 +# E+rPT2 -154.22510910 0.00013301 +# ============ ============================= + + N_det = 6653767 + N_states = 1 + N_sop = 244110 + + * State 1 + < S^2 > = 1.99999996631513 + E = -154.155829880260 + Variance = 0.398018125261306 + PT norm = 0.115457921673461 + PT2 = -7.020275026190781E-002 + rPT2 = -6.927922140638140E-002 + E+PT2 = -154.226032630522 +/- 1.347799433928736E-004 + E+rPT2 = -154.225109101666 +/- 1.330068908214977E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.697062735376 + Vee = 149.135190109013 + Vecp = 0.000000000000000E+000 + T = 153.956223139058 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0714 -154.23929138 + -0.0749 -154.23800355 + -0.0792 -154.24471097 + -0.0860 -154.24706027 + -0.1104 -154.24286789 + -0.1502 -154.24217969 + -0.1994 -154.24076665 + =========== =================== + +* Number of unique beta determinants 884128 +* Number of unique alpha determinants 2249140 + +.. >>>>> [ RES MEM : 12.647118 GB ] [ VIRT MEM : 21.020897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23462.556835 s ] [ CPU TIME: 1645406.529018 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 13307548 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.29294790700078 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1558298805 2.000000 0.535E-03 + 2 -154.1581359228 2.000000 0.295E-04 + 3 -154.1581626268 2.000000 0.376E-05 + 4 -154.1581680091 2.000000 0.285E-06 + 5 -154.1581687933 2.000000 0.521E-07 + 6 -154.1581689387 2.000000 0.777E-08 + 7 -154.1581689566 2.000000 0.559E-09 + 8 -154.1581689580 2.000000 0.561E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.332592 GB ] [ VIRT MEM : 36.276566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40064.645071 s ] [ CPU TIME: 2798151.850252 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.633213 GB ] [ VIRT MEM : 21.006531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40065.819440 s ] [ CPU TIME: 2798159.393389 s ] <<<<< .. + +* Energy of state 1 -154.1581689580096 +* S^2 of state 1 1.999999982808451 +* Saved determinants 13307548 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.053062 GB ] [ VIRT MEM : 15.110493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40231.009372 s ] [ CPU TIME: 2800072.337049 s ] <<<<< .. + +* Number of generators 12307503 + +.. >>>>> [ RES MEM : 11.053062 GB ] [ VIRT MEM : 15.110493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40231.037160 s ] [ CPU TIME: 2800074.333241 s ] <<<<< .. + +* Number of selectors 12307503 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1581689580096 + +.. >>>>> [ RES MEM : 12.292728 GB ] [ VIRT MEM : 16.380356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40240.491435 s ] [ CPU TIME: 2800538.587645 s ] <<<<< .. + +* Number of generators 12307503 + +.. >>>>> [ RES MEM : 12.292728 GB ] [ VIRT MEM : 16.380356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40240.517980 s ] [ CPU TIME: 2800538.614068 s ] <<<<< .. + +* Number of selectors 12307503 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 13284134 +* Number of fragmented tasks 25117 +* Number of threads for PT2 72 +* Memory (Gb) 31.18148049268872 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2282810696 0.190E-02 0.3990137948 0.0132368131 890.7929 + 4 -154.2270597472 0.193E-02 0.3937044254 0.0129601866 1031.7918 + 5 -154.2269987321 0.146E-02 0.3934189680 0.0129494684 1231.7559 + 6 -154.2266019932 0.130E-02 0.3913815014 0.0128589874 1389.3149 + 7 -154.2268121028 0.111E-02 0.3929655854 0.0128747989 1565.3239 + 8 -154.2269746126 0.973E-03 0.3951538732 0.0128615043 1701.6738 + 9 -154.2272237282 0.892E-03 0.3957705121 0.0129458379 1947.5589 + 10 -154.2272912326 0.723E-03 0.3955774154 0.0129836678 1963.8519 + 11 -154.2274917089 0.684E-03 0.3965231532 0.0130201985 2114.3269 + 12 -154.2274428926 0.625E-03 0.3957723466 0.0130262018 2196.8179 + 13 -154.2269525947 0.705E-03 0.3929197345 0.0129448615 2361.6999 + 14 -154.2271461709 0.681E-03 0.3934810890 0.0129990441 2530.1340 + 15 -154.2271208197 0.634E-03 0.3931001807 0.0129969878 2639.4810 + 17 -154.2272711616 0.571E-03 0.3935303559 0.0130470060 2769.4177 + 18 -154.2271450764 0.553E-03 0.3928868331 0.0130195432 2913.4279 + 19 -154.2271085753 0.524E-03 0.3928858638 0.0130024194 2972.5340 + 20 -154.2268814395 0.547E-03 0.3917634361 0.0129547035 3142.4719 + 22 -154.2267530519 0.507E-03 0.3910379707 0.0129288053 3374.8474 + 23 -154.2267004093 0.487E-03 0.3909194587 0.0129163974 3413.1872 + 24 -154.2267097062 0.466E-03 0.3907909458 0.0129216906 3506.8270 + 25 -154.2266304062 0.454E-03 0.3904925172 0.0129032204 3544.7105 + 26 -154.2266517277 0.433E-03 0.3905178618 0.0129133610 3565.4739 + 27 -154.2266865035 0.418E-03 0.3904088617 0.0129308894 3781.3939 + 28 -154.2267342198 0.405E-03 0.3908036052 0.0129388416 3907.1282 + 29 -154.2268288813 0.403E-03 0.3913347339 0.0129563785 4094.9419 + 30 -154.2269031474 0.396E-03 0.3916651374 0.0129727681 4158.6691 + 31 -154.2267740192 0.404E-03 0.3908425485 0.0129539804 4267.5701 + 32 -154.2268876236 0.408E-03 0.3917342407 0.0129687557 4422.8734 + 33 -154.2268456000 0.401E-03 0.3912200333 0.0129693805 4513.6119 + 34 -154.2267097708 0.412E-03 0.3904132327 0.0129445597 4583.8340 + 35 -154.2268391483 0.421E-03 0.3912283653 0.0129666051 4711.3559 + 36 -154.2268227364 0.409E-03 0.3911166303 0.0129612384 4757.4312 + 37 -154.2268768764 0.402E-03 0.3915738553 0.0129667135 4764.5129 + 38 -154.2270378997 0.423E-03 0.3926478733 0.0129910049 4917.8529 + 39 -154.2271178684 0.406E-03 0.3933967008 0.0129949860 4937.9009 + 40 -154.2272186034 0.408E-03 0.3941624043 0.0130087436 5034.1639 + 41 -154.2271305540 0.408E-03 0.3937154653 0.0129905663 5204.6629 + 42 -154.2270986599 0.399E-03 0.3933455188 0.0129895599 5313.1609 + 43 -154.2270914694 0.390E-03 0.3933146336 0.0129872275 5494.7079 + 45 -154.2270723935 0.382E-03 0.3932697828 0.0129824594 5585.7219 + 47 -154.2270261100 0.336E-03 0.3932280500 0.0129680891 5662.6618 + 48 -154.2270834926 0.333E-03 0.3935795459 0.0129775873 5730.0609 + 49 -154.2270664728 0.327E-03 0.3933601041 0.0129772271 5903.0779 + 50 -154.2269930081 0.329E-03 0.3927968313 0.0129672294 5906.6399 + 51 -154.2270136359 0.323E-03 0.3929166576 0.0129711304 5951.1903 + 52 -154.2270579452 0.320E-03 0.3932285586 0.0129766585 6024.0629 + 53 -154.2270304119 0.315E-03 0.3930945234 0.0129702658 6030.1101 + 54 -154.2270048660 0.285E-03 0.3929248270 0.0129677683 6208.1069 + 55 -154.2269682234 0.282E-03 0.3927222181 0.0129597404 6227.3279 + 58 -154.2268836910 0.276E-03 0.3920806655 0.0129457913 6322.5959 + 59 -154.2268226617 0.278E-03 0.3917056065 0.0129350852 6371.9619 + 60 -154.2268960442 0.283E-03 0.3921521389 0.0129486421 6440.8520 + 62 -154.2268844539 0.275E-03 0.3921806732 0.0129437295 6537.5435 + 63 -154.2269122203 0.281E-03 0.3924492202 0.0129455636 6627.4071 + 65 -154.2268626149 0.275E-03 0.3922098491 0.0129358808 6636.3309 + 67 -154.2269854001 0.281E-03 0.3930859343 0.0129552210 6736.4440 + 68 -154.2270040916 0.277E-03 0.3932917157 0.0129562544 6832.5242 + 69 -154.2270181809 0.273E-03 0.3933357933 0.0129604865 6895.1938 + 70 -154.2270311301 0.270E-03 0.3933437823 0.0129640703 6919.8839 + 71 -154.2270191631 0.266E-03 0.3933302260 0.0129600186 7057.5022 + 73 -154.2269714961 0.263E-03 0.3930051973 0.0129516791 7083.9660 + 74 -154.2269690540 0.254E-03 0.3928887972 0.0129544690 7153.6690 + 75 -154.2269442384 0.252E-03 0.3927288326 0.0129499269 7157.8564 + 76 -154.2269554796 0.249E-03 0.3928522748 0.0129496220 7225.1829 + 77 -154.2269985303 0.249E-03 0.3931304269 0.0129564630 7347.5669 + 78 -154.2269732846 0.247E-03 0.3928946548 0.0129538652 7382.2340 + 79 -154.2269491904 0.245E-03 0.3927377173 0.0129490533 7383.3969 + 80 -154.2269140824 0.245E-03 0.3925164893 0.0129425741 7498.5619 + 81 -154.2268873378 0.243E-03 0.3923735645 0.0129369559 7526.7740 + 82 -154.2269033390 0.241E-03 0.3924774609 0.0129398274 7664.3220 + 84 -154.2269997969 0.228E-03 0.3929657370 0.0129608375 7686.5600 + 85 -154.2270280922 0.227E-03 0.3931049611 0.0129662894 7698.1024 + 86 -154.2270577140 0.226E-03 0.3932419694 0.0129722362 7808.6726 + 87 -154.2270218191 0.226E-03 0.3930215928 0.0129667293 7876.3449 + 89 -154.2270040727 0.222E-03 0.3929336904 0.0129630030 7962.8570 + 91 -154.2269754896 0.218E-03 0.3927854572 0.0129566887 8019.4317 + 92 -154.2269785821 0.216E-03 0.3928038613 0.0129573401 8085.6777 + 93 -154.2270376632 0.221E-03 0.3931658184 0.0129679647 8114.9086 + 94 -154.2270291483 0.219E-03 0.3931561393 0.0129653449 8136.5419 + 95 -154.2270110105 0.218E-03 0.3930211728 0.0129625562 8226.4493 + 96 -154.2270273786 0.216E-03 0.3931138223 0.0129657073 8268.1390 + 97 -154.2270225806 0.214E-03 0.3930740499 0.0129648920 8299.2189 + 100 -154.2270311253 0.210E-03 0.3931242808 0.0129657580 8407.5564 + 101 -154.2270248084 0.208E-03 0.3931492041 0.0129627240 8456.9254 + 103 -154.2269847054 0.206E-03 0.3929085034 0.0129560790 8537.9854 + 104 -154.2269921245 0.204E-03 0.3929600494 0.0129567859 8642.9201 + 105 -154.2269807808 0.202E-03 0.3928547534 0.0129557405 8652.7419 + 106 -154.2270191246 0.204E-03 0.3931331909 0.0129617098 8743.6649 + 107 -154.2270100671 0.202E-03 0.3930634930 0.0129599935 8766.9765 + 110 -154.2269120607 0.199E-03 0.3925670956 0.0129391648 8855.1360 + 111 -154.2268649289 0.202E-03 0.3922803149 0.0129309368 8868.5169 + 112 -154.2268634866 0.201E-03 0.3922510529 0.0129313980 8902.4350 + 113 -154.2268663054 0.199E-03 0.3923234183 0.0129303989 9033.7522 + 114 -154.2268678768 0.197E-03 0.3923388275 0.0129306931 9073.8640 + 118 -154.2268609370 0.191E-03 0.3923174944 0.0129287564 9137.7400 + 119 -154.2268773047 0.190E-03 0.3924602497 0.0129305347 9165.7789 + 120 -154.2268730799 0.188E-03 0.3924705916 0.0129290519 9267.0880 + 121 -154.2268785397 0.187E-03 0.3925228421 0.0129287075 9285.9113 + 123 -154.2267699615 0.179E-03 0.3919025074 0.0129094197 9368.2309 + 124 -154.2267801639 0.178E-03 0.3919898222 0.0129103962 9464.0746 + 125 -154.2267731268 0.176E-03 0.3919451473 0.0129094778 9529.5960 + 126 -154.2267761096 0.175E-03 0.3919918691 0.0129088764 9660.5378 + 127 -154.2267848134 0.174E-03 0.3920241037 0.0129109649 9699.0489 + 129 -154.2267655547 0.172E-03 0.3918762451 0.0129088252 9788.1679 + 131 -154.2268088010 0.173E-03 0.3921776165 0.0129155924 9826.6549 + 132 -154.2268230089 0.172E-03 0.3922627311 0.0129182248 9843.7849 + 134 -154.2268292137 0.168E-03 0.3922913219 0.0129199767 9866.1309 + 135 -154.2268164871 0.167E-03 0.3921748749 0.0129188780 9951.2551 + 136 -154.2268142736 0.166E-03 0.3922481104 0.0129161531 9955.8360 + 137 -154.2268286095 0.165E-03 0.3923307232 0.0129186926 10027.6463 + 139 -154.2268320252 0.163E-03 0.3923496220 0.0129195720 10099.0456 + 140 -154.2268478630 0.163E-03 0.3924225690 0.0129231979 10138.4930 + 141 -154.2268751187 0.164E-03 0.3926123997 0.0129270155 10174.4420 + 143 -154.2268757078 0.162E-03 0.3926256211 0.0129266340 10264.0861 + 144 -154.2268571320 0.162E-03 0.3924856806 0.0129245136 10281.0829 + 146 -154.2268363065 0.159E-03 0.3923172313 0.0129221934 10331.9502 + 147 -154.2268195201 0.159E-03 0.3922342011 0.0129191580 10448.0707 + 149 -154.2268412356 0.158E-03 0.3924299543 0.0129213293 10529.7563 + 152 -154.2268410308 0.157E-03 0.3924070329 0.0129221028 10606.4059 + 153 -154.2268339216 0.156E-03 0.3923730308 0.0129204783 10664.8866 + 154 -154.2268342959 0.155E-03 0.3923602041 0.0129209172 10669.4976 + 155 -154.2268491017 0.155E-03 0.3924302289 0.0129239138 10757.1819 + 156 -154.2268331121 0.155E-03 0.3923401140 0.0129207432 10837.8039 + 157 -154.2268225439 0.154E-03 0.3923048197 0.0129180633 10898.7041 + 160 -154.2268497057 0.144E-03 0.3925326501 0.0129213950 11001.2841 + 163 -154.2268540924 0.141E-03 0.3925061230 0.0129232210 11108.0910 + 167 -154.2268378771 0.139E-03 0.3924483955 0.0129201698 11183.7959 + 169 -154.2268124960 0.139E-03 0.3922578485 0.0129170566 11258.7799 + 170 -154.2268048395 0.138E-03 0.3921654522 0.0129169494 11348.4261 + 171 -154.2267918782 0.136E-03 0.3921265353 0.0129138384 11363.4276 + 172 -154.2268146800 0.137E-03 0.3922947203 0.0129170571 11434.1859 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.506718 GB ] [ VIRT MEM : 19.950222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51719.275904 s ] [ CPU TIME: 3617507.433219 s ] <<<<< .. + +* Number of generators 12307503 + +.. >>>>> [ RES MEM : 15.506718 GB ] [ VIRT MEM : 19.950222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51719.301540 s ] [ CPU TIME: 3617507.458740 s ] <<<<< .. + +* Number of selectors 12307503 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 13307548 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15816896 +# PT2 -0.06864026 0.00013572 +# rPT2 -0.06776490 0.00013399 +# +# E+PT2 -154.22680922 0.00013572 +# E+rPT2 -154.22593386 0.00013399 +# ============ ============================= + + N_det = 13307548 + N_states = 1 + N_sop = 418741 + + * State 1 + < S^2 > = 1.99999998280845 + E = -154.158168958010 + Variance = 0.392231484161540 + PT norm = 0.113655183473039 + PT2 = -6.864025743288231E-002 + rPT2 = -6.776490423296494E-002 + E+PT2 = -154.226809215443 +/- 1.357209997299982E-004 + E+rPT2 = -154.225933862243 +/- 1.339901814630969E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.701425205571 + Vee = 149.131208649693 + Vecp = 0.000000000000000E+000 + T = 153.962227990824 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0693 -154.26284147 + -0.0714 -154.24882005 + -0.0749 -154.24232073 + -0.0792 -154.24574117 + -0.0860 -154.24726800 + -0.1104 -154.24330075 + -0.1502 -154.24244885 + =========== =================== + +Wall time: 14:22:44 + diff --git a/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.natorb.out new file mode 100644 index 0000000..17b5d56 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.natorb.out @@ -0,0 +1,265 @@ +Date: 01/03/2021 23:23:44 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.33:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010973 s ] [ CPU TIME: 0.032485 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015513 s ] [ CPU TIME: 0.032957 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030047 s ] [ CPU TIME: 0.034111 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038531 s ] [ CPU TIME: 0.035211 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085952 s ] [ CPU TIME: 1.610284 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108592 s ] [ CPU TIME: 3.011012 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 13307548 +* Dimension of the psi arrays 13307548 +* N_int 2 + Read psi_det +* Number of unique beta determinants 884128 +* Number of unique alpha determinants 2249140 + Read psi_coef 13307548 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.816223 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.637108 s ] [ CPU TIME: 4529.585915 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 2.816246 GB ] [ VIRT MEM : 7.810257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.645174 s ] [ CPU TIME: 4530.015943 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9845267007 9.9845267007 + 6 1.9789782545 11.9635049552 + 7 1.9789484690 13.9424534243 + 8 1.9751283586 15.9175817829 + 9 1.9742901371 17.8918719200 + 10 1.9678932712 19.8597651911 + 11 1.9677358189 21.8275010100 + 12 1.9655987721 23.7930997821 + 13 1.9305186771 25.7236184592 + 14 0.9919314236 26.7155498828 + 15 0.9918962782 27.7074461610 + 16 0.0536273222 27.7610734832 + 17 0.0197816745 27.7808551577 + 18 0.0197697477 27.8006249054 + 19 0.0169575861 27.8175824915 + 20 0.0168217046 27.8344041961 + 21 0.0154601885 27.8498643847 + 22 0.0128914623 27.8627558470 + 23 0.0128893756 27.8756452226 + 24 0.0093057362 27.8849509588 + 25 0.0074269779 27.8923779367 + 26 0.0072626753 27.8996406120 + 27 0.0068510899 27.9064917020 + 28 0.0067568443 27.9132485463 + 29 0.0067062394 27.9199547857 + 30 0.0057178298 27.9256726154 + 31 0.0057037705 27.9313763860 + 32 0.0053143214 27.9366907074 + 33 0.0050792791 27.9417699864 + 34 0.0050787070 27.9468486935 + 35 0.0039080423 27.9507567358 + 36 0.0039026309 27.9546593666 + 37 0.0029259772 27.9575853438 + 38 0.0029222546 27.9605075985 + 39 0.0028251030 27.9633327015 + 40 0.0026497092 27.9659824107 + 41 0.0026481840 27.9686305947 + 42 0.0025279109 27.9711585056 + 43 0.0022757659 27.9734342715 + 44 0.0017924840 27.9752267555 + 45 0.0015230631 27.9767498186 + 46 0.0014650673 27.9782148859 + 47 0.0014633101 27.9796781960 + 48 0.0013789988 27.9810571949 + 49 0.0013760757 27.9824332706 + 50 0.0011892781 27.9836225487 + 51 0.0010914099 27.9847139586 + 52 0.0009749778 27.9856889364 + 53 0.0008553753 27.9865443117 + 54 0.0008540554 27.9873983670 + 55 0.0008474502 27.9882458172 + 56 0.0008225745 27.9890683918 + 57 0.0007267980 27.9897951897 + 58 0.0005860128 27.9903812025 + 59 0.0005850003 27.9909662028 + 60 0.0005329427 27.9914991455 + 61 0.0004814407 27.9919805863 + 62 0.0004789533 27.9924595396 + 63 0.0004779813 27.9929375209 + 64 0.0004525432 27.9933900640 + 65 0.0003621670 27.9937522311 + 66 0.0003434634 27.9940956945 + 67 0.0003430094 27.9944387039 + 68 0.0003390954 27.9947777993 + 69 0.0003036350 27.9950814343 + 70 0.0003022327 27.9953836671 + 71 0.0002946980 27.9956783650 + 72 0.0002730845 27.9959514495 + 73 0.0002715588 27.9962230083 + 74 0.0002520819 27.9964750902 + 75 0.0002059118 27.9966810021 + 76 0.0002055874 27.9968865895 + 77 0.0001659868 27.9970525763 + 78 0.0001605885 27.9972131648 + 79 0.0001566082 27.9973697730 + 80 0.0001542805 27.9975240535 + 81 0.0001422837 27.9976663372 + 82 0.0001416459 27.9978079831 + 83 0.0001297370 27.9979377201 + 84 0.0001261092 27.9980638293 + 85 0.0001254662 27.9981892955 + 86 0.0001154651 27.9983047606 + 87 0.0001151061 27.9984198668 + 88 0.0001031631 27.9985230299 + 89 0.0000930945 27.9986161244 + 90 0.0000925414 27.9987086659 + 91 0.0000916831 27.9988003489 + 92 0.0000826848 27.9988830337 + 93 0.0000751490 27.9989581828 + 94 0.0000643996 27.9990225824 + 95 0.0000600467 27.9990826291 + 96 0.0000586439 27.9991412730 + 97 0.0000580074 27.9991992804 + 98 0.0000573235 27.9992566038 + 99 0.0000517908 27.9993083946 + 100 0.0000507383 27.9993591330 + 101 0.0000455330 27.9994046660 + 102 0.0000454561 27.9994501221 + 103 0.0000421971 27.9994923191 + 104 0.0000420658 27.9995343850 + 105 0.0000418634 27.9995762483 + 106 0.0000352161 27.9996114645 + 107 0.0000334877 27.9996449521 + 108 0.0000332197 27.9996781718 + 109 0.0000314769 27.9997096487 + 110 0.0000293544 27.9997390032 + 111 0.0000290829 27.9997680861 + 112 0.0000285741 27.9997966602 + 113 0.0000231991 27.9998198593 + 114 0.0000229125 27.9998427718 + 115 0.0000227585 27.9998655303 + 116 0.0000198028 27.9998853331 + 117 0.0000191855 27.9999045186 + 118 0.0000186644 27.9999231831 + 119 0.0000170310 27.9999402141 + 120 0.0000113975 27.9999516116 + 121 0.0000111208 27.9999627324 + 122 0.0000110381 27.9999737705 + 123 0.0000062286 27.9999799990 + 124 0.0000046655 27.9999846645 + 125 0.0000045028 27.9999891673 + 126 0.0000044561 27.9999936234 + 127 0.0000035554 27.9999971788 + 128 0.0000028212 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.673400 s ] [ CPU TIME: 4532.011063 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 7.900372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.674215 s ] [ CPU TIME: 4532.068584 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:07 + diff --git a/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.nofci.out new file mode 100644 index 0000000..a1370d1 --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.nofci.out @@ -0,0 +1,4701 @@ +Date: 01/03/2021 23:26:51 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.33:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000980 s ] [ CPU TIME: 0.126384 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002676 s ] [ CPU TIME: 0.217358 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053337 s ] [ CPU TIME: 3.286441 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070169 s ] [ CPU TIME: 4.311261 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084256 s ] [ CPU TIME: 5.161500 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087491 s ] [ CPU TIME: 5.369322 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091883 s ] [ CPU TIME: 5.615188 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020237 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095928 s ] [ CPU TIME: 5.847218 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099983 s ] [ CPU TIME: 6.111279 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100978 s ] [ CPU TIME: 6.178292 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021923 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185078 s ] [ CPU TIME: 10.462658 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188455 s ] [ CPU TIME: 10.680856 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191993 s ] [ CPU TIME: 10.909292 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194589 s ] [ CPU TIME: 11.076862 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 434.712061000000 s + wall time : 7.48019409179688 s ( x 58.1150777192700 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254021 GB ] [ VIRT MEM : 5.402916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.629657 s ] [ CPU TIME: 441.402252 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 13.97059 % in 6.65204000473022 s 424.051715850830 MB + 86.02941 % in 9.53106522560120 s 422.711288452148 MB + Molecular integrals provided: + Size of MO map 424.003402709961 MB + Number of MO integrals: 21830952 + cpu time : 648.673038000000 s + wall time : 11.9370048046112 s ( x 54.3413568661228 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333996 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.520231 s ] [ CPU TIME: 1089.695547 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333996 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.521667 s ] [ CPU TIME: 1089.790693 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.334782 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.536319 s ] [ CPU TIME: 1090.757199 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.334782 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.536912 s ] [ CPU TIME: 1090.796768 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.565865 s ] [ CPU TIME: 1092.706794 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.602564 s ] [ CPU TIME: 1095.114950 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.603256 s ] [ CPU TIME: 1095.161356 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.544388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.604988 s ] [ CPU TIME: 1095.277061 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.607514 s ] [ CPU TIME: 1095.439453 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.608181 s ] [ CPU TIME: 1095.484073 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.619581 s ] [ CPU TIME: 1096.245641 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.620190 s ] [ CPU TIME: 1096.286374 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.254845 GB ] [ VIRT MEM : 8.475082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.858447 s ] [ CPU TIME: 1165.723982 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.254845 GB ] [ VIRT MEM : 8.475082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.874168 s ] [ CPU TIME: 1165.757391 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.913224 s ] [ CPU TIME: 1167.776184 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.913901 s ] [ CPU TIME: 1167.821176 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.919322 s ] [ CPU TIME: 1168.177836 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.938205 s ] [ CPU TIME: 1169.421869 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.947571 s ] [ CPU TIME: 1170.047458 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.948286 s ] [ CPU TIME: 1170.095543 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.949037 s ] [ CPU TIME: 1170.146506 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.950249 s ] [ CPU TIME: 1170.229163 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.950527 s ] [ CPU TIME: 1170.248702 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.951200 s ] [ CPU TIME: 1170.294535 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.959538 s ] [ CPU TIME: 1170.870835 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.960233 s ] [ CPU TIME: 1170.919303 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.960843 s ] [ CPU TIME: 1170.961803 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.962105 s ] [ CPU TIME: 1171.048797 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.261723 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.964082 s ] [ CPU TIME: 1171.185356 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.262146 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.964832 s ] [ CPU TIME: 1171.230105 s ] <<<<< .. + +* Energy of state 1 -153.6626774123673 +* S^2 of state 1 2.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.376649 s ] [ CPU TIME: 1198.223879 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.377338 s ] [ CPU TIME: 1198.272865 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.379329 s ] [ CPU TIME: 1198.413834 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.379722 s ] [ CPU TIME: 1198.442092 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.380030 s ] [ CPU TIME: 1198.463558 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6626774123673 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264252 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.415311 s ] [ CPU TIME: 1200.296609 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.264690 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.400153 s ] [ CPU TIME: 1213.945396 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.265087 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.405651 s ] [ CPU TIME: 1214.334425 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 6 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.265129 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.443818 s ] [ CPU TIME: 1216.987498 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2774885744435891E-02 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66267741 +# PT2 -0.73832313 0.00000000 +# rPT2 -0.51763330 0.00000000 +# +# E+PT2 -154.40100054 0.00000000 +# E+rPT2 -154.18031071 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.662677412367 + Variance = 1.62950034924930 + PT norm = 0.652950204820521 + PT2 = -0.738323130388515 + rPT2 = -0.517633295986362 + E+PT2 = -154.401000542756 +/- 0.000000000000000E+000 + E+rPT2 = -154.180310708354 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.265129 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.445495 s ] [ CPU TIME: 1217.105139 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.723401388711 + Vee = 149.958377444551 + Vecp = 0.000000000000000E+000 + T = 153.652526924748 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.477097 s ] [ CPU TIME: 1219.300094 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.479992 s ] [ CPU TIME: 1219.493013 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.482634 s ] [ CPU TIME: 1219.672988 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.267086 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.504202 s ] [ CPU TIME: 1221.172905 s ] <<<<< .. + +* Energy of state 1 -153.6984822345941 +* S^2 of state 1 2.000000000000000 +* Saved determinants 6 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.267254 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.549713 s ] [ CPU TIME: 1224.353154 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 3.267254 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.550013 s ] [ CPU TIME: 1224.374849 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6984822345941 + +.. >>>>> [ RES MEM : 3.270775 GB ] [ VIRT MEM : 8.561272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.556904 s ] [ CPU TIME: 1224.862778 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 3.270775 GB ] [ VIRT MEM : 8.561272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.557184 s ] [ CPU TIME: 1224.883278 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 6 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8890880718827248E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 5 -154.3436196886 0.00 1.5584065764 0.3037623154 0.4292 +========== ================= =========== =============== =============== ================= + n_d = 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.273869 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.005513 s ] [ CPU TIME: 1241.284258 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 3.273869 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.005815 s ] [ CPU TIME: 1241.305886 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6495167861859466E-01 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69848223 +# PT2 -0.64513745 0.00000000 +# rPT2 -0.49482751 0.00000000 +# +# E+PT2 -154.34361969 0.00000000 +# E+rPT2 -154.19330974 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.698482234594 + Variance = 1.55840657642398 + PT norm = 0.551146364776461 + PT2 = -0.645137454050165 + rPT2 = -0.494827505310363 + E+PT2 = -154.343619688644 +/- 0.000000000000000E+000 + E+rPT2 = -154.193309739904 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.792091035912 + Vee = 149.911682876412 + Vecp = 0.000000000000000E+000 + T = 153.732106317862 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5176 -154.47535558 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.273884 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.039699 s ] [ CPU TIME: 1243.693806 s ] <<<<< .. + +* Energy of state 1 -153.7065728702671 +* S^2 of state 1 2.000000000000000 +* Saved determinants 13 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.086261 s ] [ CPU TIME: 1246.980898 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.086536 s ] [ CPU TIME: 1247.001344 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7065728702671 + +.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.090046 s ] [ CPU TIME: 1247.252537 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.090317 s ] [ CPU TIME: 1247.272638 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 13 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8966693691909312E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 12 -154.3379267972 0.00 1.5416882033 0.2932842717 0.4154 +========== ================= =========== =============== =============== ================= + n_d = 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.274273 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.523230 s ] [ CPU TIME: 1265.277248 s ] <<<<< .. + +* Number of generators 13 + +.. >>>>> [ RES MEM : 3.274273 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.523504 s ] [ CPU TIME: 1265.297326 s ] <<<<< .. + +* Number of selectors 13 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8002207312303013E-01 + +Summary at N_det = 13 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70657287 +# PT2 -0.63135393 0.00000000 +# rPT2 -0.48817877 0.00000000 +# +# E+PT2 -154.33792680 0.00000000 +# E+rPT2 -154.19475164 0.00000000 +# ============ ============================= + + N_det = 13 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.706572870267 + Variance = 1.54168820328843 + PT norm = 0.541557265434725 + PT2 = -0.631353926893208 + rPT2 = -0.488178771432262 + E+PT2 = -154.337926797160 +/- 0.000000000000000E+000 + E+rPT2 = -154.194751641699 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.801104466464 + Vee = 149.903501835340 + Vecp = 0.000000000000000E+000 + T = 153.741210153813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4948 -154.30062230 + -0.5176 -154.44496178 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.275124 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.593658 s ] [ CPU TIME: 1270.126390 s ] <<<<< .. + +* Energy of state 1 -153.7171179453613 +* S^2 of state 1 2.000000000000000 +* Saved determinants 38 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 19 +* Number of unique alpha determinants 27 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.660167 s ] [ CPU TIME: 1274.737710 s ] <<<<< .. + +* Number of generators 37 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.660451 s ] [ CPU TIME: 1274.758202 s ] <<<<< .. + +* Number of selectors 37 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7171179453613 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.664371 s ] [ CPU TIME: 1275.031423 s ] <<<<< .. + +* Number of generators 37 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.664650 s ] [ CPU TIME: 1275.051456 s ] <<<<< .. + +* Number of selectors 37 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 37 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9237427227199078E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 36 -154.3295125001 0.00 1.5191003003 0.2786156673 0.5177 +========== ================= =========== =============== =============== ================= + n_d = 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.200756 s ] [ CPU TIME: 1301.524450 s ] <<<<< .. + +* Number of generators 37 + +.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.201046 s ] [ CPU TIME: 1301.544244 s ] <<<<< .. + +* Number of selectors 37 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9964696062308366E-01 + +Summary at N_det = 38 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71711795 +# PT2 -0.61239455 0.00000000 +# rPT2 -0.47895124 0.00000000 +# +# E+PT2 -154.32951250 0.00000000 +# E+rPT2 -154.19606918 0.00000000 +# ============ ============================= + + N_det = 38 + N_states = 1 + N_sop = 12 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.717117945361 + Variance = 1.51910030033776 + PT norm = 0.527840570001522 + PT2 = -0.612394554738350 + rPT2 = -0.478951236388793 + E+PT2 = -154.329512500100 +/- 0.000000000000000E+000 + E+rPT2 = -154.196069181750 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.803595820432 + Vee = 149.890560456705 + Vecp = 0.000000000000000E+000 + T = 153.746097811321 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4882 -154.26445553 + -0.4948 -154.27846746 + -0.5176 -154.40282712 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.276154 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.244222 s ] [ CPU TIME: 1304.403910 s ] <<<<< .. + +* Energy of state 1 -153.7327646923969 +* S^2 of state 1 2.000000000000000 +* Saved determinants 88 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 49 +* Number of unique alpha determinants 54 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.352613 s ] [ CPU TIME: 1311.818593 s ] <<<<< .. + +* Number of generators 88 + +.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.352911 s ] [ CPU TIME: 1311.839990 s ] <<<<< .. + +* Number of selectors 88 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7327646923969 + +.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.357456 s ] [ CPU TIME: 1312.156839 s ] <<<<< .. + +* Number of generators 88 + +.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.357733 s ] [ CPU TIME: 1312.176801 s ] <<<<< .. + +* Number of selectors 88 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 88 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9778975546360015E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 87 -154.3170124172 0.00 1.4825328533 0.2586940969 0.9962 +========== ================= =========== =============== =============== ================= + n_d = 88 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.277378 GB ] [ VIRT MEM : 8.575550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.447787 s ] [ CPU TIME: 1378.076045 s ] <<<<< .. + +* Number of generators 88 + +.. >>>>> [ RES MEM : 3.277378 GB ] [ VIRT MEM : 8.575550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.448058 s ] [ CPU TIME: 1378.097614 s ] <<<<< .. + +* Number of selectors 88 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1288508026886857 + +Summary at N_det = 88 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73276469 +# PT2 -0.58424772 0.00000000 +# rPT2 -0.46416975 0.00000000 +# +# E+PT2 -154.31701242 0.00000000 +# E+rPT2 -154.19693444 0.00000000 +# ============ ============================= + + N_det = 88 + N_states = 1 + N_sop = 22 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.732764692397 + Variance = 1.48253285330347 + PT norm = 0.508619795984375 + PT2 = -0.584247724801987 + rPT2 = -0.464169750423191 + E+PT2 = -154.317012417199 +/- 0.000000000000000E+000 + E+rPT2 = -154.196934442820 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.813230669236 + Vee = 149.867326412565 + Vecp = 0.000000000000000E+000 + T = 153.763319957229 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4790 -154.22410546 + -0.4882 -154.23785334 + -0.4948 -154.25030324 + -0.5176 -154.34539670 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.287426 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.514126 s ] [ CPU TIME: 1382.719665 s ] <<<<< .. + +* Energy of state 1 -153.7558455920912 +* S^2 of state 1 2.000000000000000 +* Saved determinants 187 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 90 +* Number of unique alpha determinants 108 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.558500 s ] [ CPU TIME: 1385.737552 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.558794 s ] [ CPU TIME: 1385.757887 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7558455920912 + +.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.562633 s ] [ CPU TIME: 1386.025945 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.562919 s ] [ CPU TIME: 1386.046102 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 177 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1085091676563025E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -154.2905751881 0.441E-02 1.4246588444 0.2238507590 1.0081 + 173 -154.3001890817 0.00 1.4302958249 0.2300569956 1.5789 +========== ================= =========== =============== =============== ================= + n_d = 187 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.288105 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.160323 s ] [ CPU TIME: 1490.061665 s ] <<<<< .. + +* Number of generators 177 + +.. >>>>> [ RES MEM : 3.288105 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.160606 s ] [ CPU TIME: 1490.079390 s ] <<<<< .. + +* Number of selectors 177 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1717027285270732 + +Summary at N_det = 187 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.75584559 +# PT2 -0.54434349 0.00000000 +# rPT2 -0.44253518 0.00000000 +# +# E+PT2 -154.30018908 0.00000000 +# E+rPT2 -154.19838077 0.00000000 +# ============ ============================= + + N_det = 187 + N_states = 1 + N_sop = 41 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.755845592091 + Variance = 1.43029582489694 + PT norm = 0.479642570626789 + PT2 = -0.544343489635533 + rPT2 = -0.442535176501176 + E+PT2 = -154.300189081727 +/- 0.000000000000000E+000 + E+rPT2 = -154.198380768592 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.790287001244 + Vee = 149.820178795892 + Vecp = 0.000000000000000E+000 + T = 153.764443006216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4642 -154.22796536 + -0.4790 -154.22656214 + -0.4882 -154.23183095 + -0.4948 -154.23866762 + -0.5176 -154.29771392 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.291336 s ] [ CPU TIME: 1499.067191 s ] <<<<< .. + +* Energy of state 1 -153.7838909264606 +* S^2 of state 1 2.000000000000000 +* Saved determinants 388 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 177 +* Number of unique alpha determinants 197 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.366577 s ] [ CPU TIME: 1504.193310 s ] <<<<< .. + +* Number of generators 366 + +.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.366879 s ] [ CPU TIME: 1504.215011 s ] <<<<< .. + +* Number of selectors 366 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7838909264606 + +.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.371074 s ] [ CPU TIME: 1504.507292 s ] <<<<< .. + +* Number of generators 366 + +.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.371349 s ] [ CPU TIME: 1504.527204 s ] <<<<< .. + +* Number of selectors 366 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 366 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1302750714123249E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2112916644 0.817E-01 1.2950775044 0.1605752420 1.3524 + 300 -154.2847658791 0.288E-02 1.3687905487 0.2026020948 2.3773 + 360 -154.2862592937 0.00 1.3668732651 0.2039194600 2.7543 +========== ================= =========== =============== =============== ================= + n_d = 388 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.374790 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.143494 s ] [ CPU TIME: 1692.745242 s ] <<<<< .. + +* Number of generators 366 + +.. >>>>> [ RES MEM : 3.374790 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.143798 s ] [ CPU TIME: 1692.763629 s ] <<<<< .. + +* Number of selectors 366 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2230317830570005 + +Summary at N_det = 388 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78389093 +# PT2 -0.50236837 0.00000000 +# rPT2 -0.41727739 0.00000000 +# +# E+PT2 -154.28625929 0.00000000 +# E+rPT2 -154.20116831 0.00000000 +# ============ ============================= + + N_det = 388 + N_states = 1 + N_sop = 82 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.783890926461 + Variance = 1.36687326512900 + PT norm = 0.451574423598250 + PT2 = -0.502368367229572 + rPT2 = -0.417277387649756 + E+PT2 = -154.286259293690 +/- 0.000000000000000E+000 + E+rPT2 = -154.201168314110 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.801975138808 + Vee = 149.779265604262 + Vecp = 0.000000000000000E+000 + T = 153.788999001040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4425 -154.24722063 + -0.4642 -154.23892024 + -0.4790 -154.23520897 + -0.4882 -154.23642967 + -0.4948 -154.23959715 + -0.5176 -154.27434765 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.722321 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.504929 s ] [ CPU TIME: 1718.357461 s ] <<<<< .. + +* Energy of state 1 -153.8178576516531 +* S^2 of state 1 2.000000000000000 +* Saved determinants 779 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 299 +* Number of unique alpha determinants 343 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.583695 s ] [ CPU TIME: 1723.543596 s ] <<<<< .. + +* Number of generators 757 + +.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.583956 s ] [ CPU TIME: 1723.562739 s ] <<<<< .. + +* Number of selectors 757 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8178576516531 + +.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.588450 s ] [ CPU TIME: 1723.880425 s ] <<<<< .. + +* Number of generators 757 + +.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.588790 s ] [ CPU TIME: 1723.904182 s ] <<<<< .. + +* Number of selectors 757 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 757 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1726220320910215E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1824097067 0.899E-01 1.1465338120 0.1317584283 1.9489 + 372 -154.2689281901 0.357E-02 1.2848852205 0.1740847418 2.9667 + 544 -154.2722168702 0.325E-02 1.2953102728 0.1751304326 3.9874 + 693 -154.2721949794 0.277E-02 1.2922508576 0.1754229770 5.0095 + 750 -154.2703344085 0.00 1.2853226837 0.1748754302 5.4065 +========== ================= =========== =============== =============== ================= + n_d = 779 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.723770 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.086318 s ] [ CPU TIME: 2101.015174 s ] <<<<< .. + +* Number of generators 757 + +.. >>>>> [ RES MEM : 3.723770 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.086569 s ] [ CPU TIME: 2101.034968 s ] <<<<< .. + +* Number of selectors 757 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2853124807655462 + +Summary at N_det = 779 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.81785765 +# PT2 -0.45247676 0.00000000 +# rPT2 -0.38512743 0.00000000 +# +# E+PT2 -154.27033441 0.00000000 +# E+rPT2 -154.20298508 0.00000000 +# ============ ============================= + + N_det = 779 + N_states = 1 + N_sop = 142 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.817857651653 + Variance = 1.28532268369473 + PT norm = 0.418181097354194 + PT2 = -0.452476756835041 + rPT2 = -0.385127431564417 + E+PT2 = -154.270334408488 +/- 0.000000000000000E+000 + E+rPT2 = -154.202985083218 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.854978760766 + Vee = 149.753982236201 + Vecp = 0.000000000000000E+000 + T = 153.833319265868 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4173 -154.22474834 + -0.4425 -154.23368903 + -0.4642 -154.23376230 + -0.4790 -154.23285062 + -0.4882 -154.23388429 + -0.4948 -154.23601732 + -0.5176 -154.25758184 + =========== =================== + +* Number of unique alpha determinants 613 +* Number of unique beta determinants 518 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.205081 s ] [ CPU TIME: 2109.392526 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.205882 s ] [ CPU TIME: 2109.449781 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.206481 s ] [ CPU TIME: 2109.492263 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.206769 s ] [ CPU TIME: 2109.511997 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1569 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4016287624835968E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8179081847 2.000035 0.217E-01 + 2 -153.8598285330 2.000014 0.230E-02 + 3 -153.8606914376 2.000003 0.165E-03 + 4 -153.8608037109 2.000000 0.235E-05 + 5 -153.8608071855 2.000000 0.573E-07 + 6 -153.8608072838 2.000000 0.150E-08 + 7 -153.8608072863 2.000000 0.402E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.230482 s ] [ CPU TIME: 2111.189254 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.230833 s ] [ CPU TIME: 2111.212677 s ] <<<<< .. + +* Energy of state 1 -153.8608072862893 +* S^2 of state 1 1.999999950878884 +* Saved determinants 1569 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.333975 s ] [ CPU TIME: 2117.642619 s ] <<<<< .. + +* Number of generators 1524 + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.334260 s ] [ CPU TIME: 2117.663982 s ] <<<<< .. + +* Number of selectors 1524 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8608072862893 + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.346564 s ] [ CPU TIME: 2118.543350 s ] <<<<< .. + +* Number of generators 1524 + +.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.346856 s ] [ CPU TIME: 2118.564520 s ] <<<<< .. + +* Number of selectors 1524 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* Number of tasks 1524 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2581889733672142E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2563024583 0.321E-03 1.1857345228 0.1444501056 2.8000 +========== ================= =========== =============== =============== ================= + n_d = 1569 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.391838 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.793421 s ] [ CPU TIME: 2347.036830 s ] <<<<< .. + +* Number of generators 1524 + +.. >>>>> [ RES MEM : 3.391838 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.793703 s ] [ CPU TIME: 2347.055711 s ] <<<<< .. + +* Number of selectors 1524 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3627539862456071 + +Summary at N_det = 1569 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.86080729 +# PT2 -0.39546383 0.00011833 +# rPT2 -0.34553633 0.00010339 +# +# E+PT2 -154.25627112 0.00011833 +# E+rPT2 -154.20634362 0.00010339 +# ============ ============================= + + N_det = 1569 + N_states = 1 + N_sop = 258 + + * State 1 + < S^2 > = 1.99999995087888 + E = -153.860807286289 + Variance = 1.18468972345958 + PT norm = 0.380122038807908 + PT2 = -0.395463832737981 + rPT2 = -0.345536332813452 + E+PT2 = -154.256271119027 +/- 1.183304191194204E-004 + E+rPT2 = -154.206343619103 +/- 1.033911465423283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.845149624965 + Vee = 149.682219032603 + Vecp = 0.000000000000000E+000 + T = 153.852303699028 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3851 -154.23565567 + -0.4173 -154.23128732 + -0.4425 -154.23370014 + -0.4642 -154.23373662 + -0.4790 -154.23322198 + -0.4882 -154.23379369 + -0.4948 -154.23510467 + =========== =================== + +* Number of unique alpha determinants 1129 +* Number of unique beta determinants 878 + +.. >>>>> [ RES MEM : 3.391903 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.845577 s ] [ CPU TIME: 2350.461662 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3143 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7628075778484344E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8608526846 2.000031 0.225E-01 + 2 -153.9048426580 2.000015 0.175E-02 + 3 -153.9056136808 2.000003 0.136E-03 + 4 -153.9057092256 2.000000 0.167E-05 + 5 -153.9057121433 2.000000 0.629E-07 + 6 -153.9057122418 2.000000 0.304E-08 + 7 -153.9057122464 2.000000 0.166E-09 + 8 -153.9057122467 2.000000 0.603E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.392952 GB ] [ VIRT MEM : 8.815754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.890832 s ] [ CPU TIME: 2353.608371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.392952 GB ] [ VIRT MEM : 8.815754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.891152 s ] [ CPU TIME: 2353.631110 s ] <<<<< .. + +* Energy of state 1 -153.9057122466547 +* S^2 of state 1 2.000000052100528 +* Saved determinants 3143 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.086894 s ] [ CPU TIME: 2365.496100 s ] <<<<< .. + +* Number of generators 3073 + +.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.087180 s ] [ CPU TIME: 2365.516965 s ] <<<<< .. + +* Number of selectors 3073 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9057122466547 + +.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.097806 s ] [ CPU TIME: 2366.265057 s ] <<<<< .. + +* Number of generators 3073 + +.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.098086 s ] [ CPU TIME: 2366.286766 s ] <<<<< .. + +* Number of selectors 3073 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 3073 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4286581542342902E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2444579238 0.600E-03 1.0811146441 0.1152198472 4.7035 +========== ================= =========== =============== =============== ================= + n_d = 3143 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.395145 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.949079 s ] [ CPU TIME: 2733.604188 s ] <<<<< .. + +* Number of generators 3073 + +.. >>>>> [ RES MEM : 3.395145 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.949364 s ] [ CPU TIME: 2733.622595 s ] <<<<< .. + +* Number of selectors 3073 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4431167844989493 + +Summary at N_det = 3143 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.90571225 +# PT2 -0.33860416 0.00015945 +# rPT2 -0.30363179 0.00014298 +# +# E+PT2 -154.24431641 0.00015945 +# E+rPT2 -154.20934403 0.00014298 +# ============ ============================= + + N_det = 3143 + N_states = 1 + N_sop = 449 + + * State 1 + < S^2 > = 2.00000005210053 + E = -153.905712246655 + Variance = 1.08052661478608 + PT norm = 0.339382109081916 + PT2 = -0.338604162254831 + rPT2 = -0.303631787407437 + E+PT2 = -154.244316408910 +/- 1.594518246286991E-004 + E+rPT2 = -154.209344034062 +/- 1.429830105896707E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.860396486663 + Vee = 149.625173578519 + Vecp = 0.000000000000000E+000 + T = 153.879691054444 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3455 -154.23108443 + -0.3851 -154.23310406 + -0.4173 -154.23163029 + -0.4425 -154.23290583 + -0.4642 -154.23306446 + -0.4790 -154.23283292 + -0.4882 -154.23323296 + =========== =================== + +* Number of unique alpha determinants 2075 +* Number of unique beta determinants 1493 + +.. >>>>> [ RES MEM : 3.395477 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.008829 s ] [ CPU TIME: 2737.357905 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6299 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1460820436477661E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9057415318 2.000019 0.230E-01 + 2 -153.9577287174 2.000011 0.188E-02 + 3 -153.9585679482 2.000003 0.101E-03 + 4 -153.9586738097 2.000000 0.175E-05 + 5 -153.9586770945 2.000000 0.663E-07 + 6 -153.9586772201 2.000000 0.235E-08 + 7 -153.9586772246 2.000000 0.793E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.398796 GB ] [ VIRT MEM : 8.816700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.147801 s ] [ CPU TIME: 2746.711802 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.148470 s ] [ CPU TIME: 2746.759688 s ] <<<<< .. + +* Energy of state 1 -153.9586772246111 +* S^2 of state 1 1.999999996234661 +* Saved determinants 6299 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.413544 s ] [ CPU TIME: 2760.904781 s ] <<<<< .. + +* Number of generators 6196 + +.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.413853 s ] [ CPU TIME: 2760.926407 s ] <<<<< .. + +* Number of selectors 6196 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9586772246111 + +.. >>>>> [ RES MEM : 3.396435 GB ] [ VIRT MEM : 8.811489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.424379 s ] [ CPU TIME: 2761.649112 s ] <<<<< .. + +* Number of generators 6196 + +.. >>>>> [ RES MEM : 3.396435 GB ] [ VIRT MEM : 8.811489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.424668 s ] [ CPU TIME: 2761.669641 s ] <<<<< .. + +* Number of selectors 6196 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 6196 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7704630836844445E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2366720680 0.548E-03 0.9534393695 0.0875010101 7.9524 +========== ================= =========== =============== =============== ================= + n_d = 6299 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.411568 GB ] [ VIRT MEM : 8.820873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.464935 s ] [ CPU TIME: 3398.808483 s ] <<<<< .. + +* Number of generators 6196 + +.. >>>>> [ RES MEM : 3.411568 GB ] [ VIRT MEM : 8.820873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.465231 s ] [ CPU TIME: 3398.830715 s ] <<<<< .. + +* Number of selectors 6196 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5354652186093022 + +Summary at N_det = 6299 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.95867722 +# PT2 -0.27789740 0.00014787 +# rPT2 -0.25554752 0.00013598 +# +# E+PT2 -154.23657463 0.00014787 +# E+rPT2 -154.21422475 0.00013598 +# ============ ============================= + + N_det = 6299 + N_states = 1 + N_sop = 862 + + * State 1 + < S^2 > = 1.99999999623466 + E = -153.958677224611 + Variance = 0.953506879833114 + PT norm = 0.295734360671541 + PT2 = -0.277897403506520 + rPT2 = -0.255547520898304 + E+PT2 = -154.236574628118 +/- 1.478694159643569E-004 + E+rPT2 = -154.214224745509 +/- 1.359770267356418E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.859344793899 + Vee = 149.547539963067 + Vecp = 0.000000000000000E+000 + T = 153.903307999177 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3036 -154.24016366 + -0.3455 -154.23648471 + -0.3851 -154.23579098 + -0.4173 -154.23435176 + -0.4425 -154.23464000 + -0.4642 -154.23450059 + -0.4790 -154.23420314 + =========== =================== + +* Number of unique alpha determinants 3937 +* Number of unique beta determinants 2462 + +.. >>>>> [ RES MEM : 3.407551 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.532053 s ] [ CPU TIME: 3403.513163 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12612 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2848116308450699E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9586911787 2.000008 0.202E-01 + 2 -154.0091836393 2.000007 0.136E-02 + 3 -154.0100078925 2.000001 0.128E-03 + 4 -154.0101251447 2.000000 0.200E-05 + 5 -154.0101291606 2.000000 0.752E-07 + 6 -154.0101293105 2.000000 0.331E-08 + 7 -154.0101293170 2.000000 0.144E-09 + 8 -154.0101293173 2.000000 0.692E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.419632 GB ] [ VIRT MEM : 8.828201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.704058 s ] [ CPU TIME: 3415.831373 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.414677 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.705111 s ] [ CPU TIME: 3415.907570 s ] <<<<< .. + +* Energy of state 1 -154.0101293173068 +* S^2 of state 1 1.999999965890347 +* Saved determinants 12612 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.414860 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.057026 s ] [ CPU TIME: 3433.497702 s ] <<<<< .. + +* Number of generators 12336 + +.. >>>>> [ RES MEM : 3.414860 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.057351 s ] [ CPU TIME: 3433.521557 s ] <<<<< .. + +* Number of selectors 12336 +* Number of comb teeth 94 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0101293173068 + +.. >>>>> [ RES MEM : 3.409893 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.069155 s ] [ CPU TIME: 3434.356863 s ] <<<<< .. + +* Number of generators 12336 + +.. >>>>> [ RES MEM : 3.409893 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.069468 s ] [ CPU TIME: 3434.379788 s ] <<<<< .. + +* Number of selectors 12336 +* Number of comb teeth 94 +* pt2_n_tasks_max 2 +* Number of tasks 12593 +* Number of fragmented tasks 257 +* Number of threads for PT2 72 +* Memory (Gb) 0.1454512876272201 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2334365033 0.824E-03 0.8252894506 0.0647899842 7.4792 + 5 -154.2339222398 0.537E-03 0.8270053808 0.0649441562 9.1581 + 8 -154.2340757954 0.361E-03 0.8276842727 0.0649727460 11.2326 + 13 -154.2341525177 0.269E-03 0.8280573598 0.0649904290 12.8936 +========== ================= =========== =============== =============== ================= + n_d = 12612 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.574841 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.617368 s ] [ CPU TIME: 4395.108781 s ] <<<<< .. + +* Number of generators 12336 + +.. >>>>> [ RES MEM : 3.574841 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.617679 s ] [ CPU TIME: 4395.132155 s ] <<<<< .. + +* Number of selectors 12336 +* Number of comb teeth 94 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6220321419957576 + +Summary at N_det = 12612 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.01012932 +# PT2 -0.22390863 0.00023762 +# rPT2 -0.21025321 0.00022313 +# +# E+PT2 -154.23403795 0.00023762 +# E+rPT2 -154.22038252 0.00022313 +# ============ ============================= + + N_det = 12612 + N_states = 1 + N_sop = 1654 + + * State 1 + < S^2 > = 1.99999996589035 + E = -154.010129317307 + Variance = 0.827756444639582 + PT norm = 0.254848080141979 + PT2 = -0.223908634623067 + rPT2 = -0.210253205328908 + E+PT2 = -154.234037951930 +/- 2.376202037647133E-004 + E+rPT2 = -154.220382522636 +/- 2.231285523068090E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.880332500316 + Vee = 149.484266919352 + Vecp = 0.000000000000000E+000 + T = 153.936116656612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2555 -154.24896652 + -0.3036 -154.24492526 + -0.3455 -154.24149329 + -0.3851 -154.23987256 + -0.4173 -154.23823792 + -0.4425 -154.23788446 + -0.4642 -154.23743159 + =========== =================== + +* Number of unique alpha determinants 7223 +* Number of unique beta determinants 4061 + +.. >>>>> [ RES MEM : 3.575592 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.720306 s ] [ CPU TIME: 4402.315134 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 25231 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5492387712001801E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0101312379 2.000001 0.158E-01 + 2 -154.0550839689 2.000004 0.721E-03 + 3 -154.0557032861 2.000001 0.110E-03 + 4 -154.0557936144 2.000000 0.192E-05 + 5 -154.0557976610 2.000000 0.833E-07 + 6 -154.0557978281 2.000000 0.398E-08 + 7 -154.0557978368 2.000000 0.187E-09 + 8 -154.0557978373 2.000000 0.991E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.599880 GB ] [ VIRT MEM : 8.997578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.294245 s ] [ CPU TIME: 4442.960803 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.589890 GB ] [ VIRT MEM : 8.980206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.295985 s ] [ CPU TIME: 4443.084689 s ] <<<<< .. + +* Energy of state 1 -154.0557978372526 +* S^2 of state 1 1.999999989746786 +* Saved determinants 25231 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.582943 GB ] [ VIRT MEM : 8.968483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.734624 s ] [ CPU TIME: 4462.424650 s ] <<<<< .. + +* Number of generators 24699 + +.. >>>>> [ RES MEM : 3.582943 GB ] [ VIRT MEM : 8.968483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.734963 s ] [ CPU TIME: 4462.448694 s ] <<<<< .. + +* Number of selectors 24699 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0557978372526 + +.. >>>>> [ RES MEM : 3.585716 GB ] [ VIRT MEM : 8.971474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.751871 s ] [ CPU TIME: 4463.629061 s ] <<<<< .. + +* Number of generators 24699 + +.. >>>>> [ RES MEM : 3.585716 GB ] [ VIRT MEM : 8.971474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.752316 s ] [ CPU TIME: 4463.660883 s ] <<<<< .. + +* Number of selectors 24699 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 25285 +* Number of fragmented tasks 293 +* Number of threads for PT2 72 +* Memory (Gb) 0.2821504389122129 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2342614455 0.123E-02 0.7086666714 0.0480880894 9.7357 + 4 -154.2337861525 0.782E-03 0.7070826436 0.0479521414 12.1273 + 6 -154.2336323016 0.483E-03 0.7048619785 0.0479885721 13.3700 + 7 -154.2336673549 0.403E-03 0.7047179972 0.0480117544 14.5480 + 9 -154.2336037800 0.294E-03 0.7048619655 0.0479740290 18.2309 + 18 -154.2333587727 0.154E-03 0.7039714728 0.0479049138 19.3883 + 20 -154.2334077576 0.144E-03 0.7042804603 0.0479133593 21.4084 +========== ================= =========== =============== =============== ================= + n_d = 25231 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.850655 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.706603 s ] [ CPU TIME: 6027.226730 s ] <<<<< .. + +* Number of generators 24699 + +.. >>>>> [ RES MEM : 3.850655 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.706972 s ] [ CPU TIME: 6027.254001 s ] <<<<< .. + +* Number of selectors 24699 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6979253859693583 + +Summary at N_det = 25231 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.05579784 +# PT2 -0.17765342 0.00013668 +# rPT2 -0.16952960 0.00013043 +# +# E+PT2 -154.23345126 0.00013668 +# E+rPT2 -154.22532743 0.00013043 +# ============ ============================= + + N_det = 25231 + N_states = 1 + N_sop = 3075 + + * State 1 + < S^2 > = 1.99999998974679 + E = -154.055797837253 + Variance = 0.704556009374640 + PT norm = 0.218905870090838 + PT2 = -0.177653417936600 + rPT2 = -0.169529596953827 + E+PT2 = -154.233451255189 +/- 1.366813441996811E-004 + E+rPT2 = -154.225327434206 +/- 1.304311139206369E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.892321727141 + Vee = 149.428038691793 + Vecp = 0.000000000000000E+000 + T = 153.958665591051 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2103 -154.24591276 + -0.2555 -154.24734027 + -0.3036 -154.24565982 + -0.3455 -154.24338665 + -0.3851 -154.24197114 + -0.4173 -154.24056275 + -0.4425 -154.24005208 + =========== =================== + +* Number of unique alpha determinants 13257 +* Number of unique beta determinants 6667 + +.. >>>>> [ RES MEM : 3.853706 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.934803 s ] [ CPU TIME: 6043.551486 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 50470 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1062212958931923 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0557979076 2.000000 0.127E-01 + 2 -154.0955931679 2.000003 0.469E-03 + 3 -154.0962198658 2.000000 0.108E-03 + 4 -154.0962951315 2.000000 0.264E-05 + 5 -154.0963002733 2.000000 0.141E-06 + 6 -154.0963005623 2.000000 0.759E-08 + 7 -154.0963005792 2.000000 0.406E-09 + 8 -154.0963005802 2.000000 0.258E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.897301 GB ] [ VIRT MEM : 9.266281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.259052 s ] [ CPU TIME: 6138.661525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.877205 GB ] [ VIRT MEM : 9.231606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.262069 s ] [ CPU TIME: 6138.879087 s ] <<<<< .. + +* Energy of state 1 -154.0963005801627 +* S^2 of state 1 2.000000030098072 +* Saved determinants 50470 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.856415 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.995328 s ] [ CPU TIME: 6170.678150 s ] <<<<< .. + +* Number of generators 49252 + +.. >>>>> [ RES MEM : 3.856415 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.995783 s ] [ CPU TIME: 6170.710682 s ] <<<<< .. + +* Number of selectors 49252 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0963005801627 + +.. >>>>> [ RES MEM : 3.857418 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.018771 s ] [ CPU TIME: 6172.360949 s ] <<<<< .. + +* Number of generators 49252 + +.. >>>>> [ RES MEM : 3.857418 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.019164 s ] [ CPU TIME: 6172.390399 s ] <<<<< .. + +* Number of selectors 49252 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53693 +* Number of fragmented tasks 3532 +* Number of threads for PT2 72 +* Memory (Gb) 0.5555545018613338 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2334678052 0.122E-02 0.5859408827 0.0343655793 14.7547 + 6 -154.2334350396 0.515E-03 0.5848438608 0.0343778802 17.0275 + 7 -154.2336407638 0.575E-03 0.5854931112 0.0344330623 22.0139 + 15 -154.2336122963 0.282E-03 0.5858321864 0.0343920721 25.0504 + 19 -154.2337323618 0.252E-03 0.5862628967 0.0344260352 32.6115 + 28 -154.2335015857 0.241E-03 0.5846125107 0.0344038438 34.5634 + 29 -154.2334535845 0.232E-03 0.5844349227 0.0343914005 36.5045 +========== ================= =========== =============== =============== ================= + n_d = 50470 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.279346 GB ] [ VIRT MEM : 9.564140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.919144 s ] [ CPU TIME: 8943.055680 s ] <<<<< .. + +* Number of generators 49252 + +.. >>>>> [ RES MEM : 4.279346 GB ] [ VIRT MEM : 9.564140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.919532 s ] [ CPU TIME: 8943.084575 s ] <<<<< .. + +* Number of selectors 49252 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7650699394342990 + +Summary at N_det = 50470 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09630058 +# PT2 -0.13728080 0.00019137 +# rPT2 -0.13271284 0.00018500 +# +# E+PT2 -154.23358138 0.00019137 +# E+rPT2 -154.22901342 0.00018500 +# ============ ============================= + + N_det = 50470 + N_states = 1 + N_sop = 5778 + + * State 1 + < S^2 > = 2.00000003009807 + E = -154.096300580163 + Variance = 0.585023016222945 + PT norm = 0.185525894425793 + PT2 = -0.137280795882567 + rPT2 = -0.132712838879581 + E+PT2 = -154.233581376045 +/- 1.913711598179063E-004 + E+rPT2 = -154.229013419042 +/- 1.850033701788691E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.849694800600 + Vee = 149.336871520959 + Vecp = 0.000000000000000E+000 + T = 153.966703092434 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1695 -154.24230024 + -0.2103 -154.24395329 + -0.2555 -154.24544410 + -0.3036 -154.24494036 + -0.3455 -154.24359401 + -0.3851 -154.24259070 + -0.4173 -154.24151964 + =========== =================== + +* Number of unique beta determinants 11453 +* Number of unique alpha determinants 24445 + +.. >>>>> [ RES MEM : 4.273491 GB ] [ VIRT MEM : 9.552952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.621825 s ] [ CPU TIME: 8992.872074 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 100961 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2062337175011635 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0963009649 2.000000 0.825E-02 + 2 -154.1236886954 2.000003 0.263E-03 + 3 -154.1242645238 2.000000 0.301E-04 + 4 -154.1243008622 2.000000 0.469E-05 + 5 -154.1243057282 2.000000 0.231E-06 + 6 -154.1243061480 2.000000 0.147E-07 + 7 -154.1243061809 2.000000 0.959E-09 + 8 -154.1243061833 2.000000 0.665E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.359142 GB ] [ VIRT MEM : 9.678772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.062001 s ] [ CPU TIME: 9309.354357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.318546 GB ] [ VIRT MEM : 9.610405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.067578 s ] [ CPU TIME: 9309.755835 s ] <<<<< .. + +* Energy of state 1 -154.1243061832654 +* S^2 of state 1 1.999999974568106 +* Saved determinants 100961 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.277653 GB ] [ VIRT MEM : 9.564991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.526947 s ] [ CPU TIME: 9364.806007 s ] <<<<< .. + +* Number of generators 98255 + +.. >>>>> [ RES MEM : 4.277653 GB ] [ VIRT MEM : 9.564991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.527460 s ] [ CPU TIME: 9364.844114 s ] <<<<< .. + +* Number of selectors 98255 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.1243061832654 + +.. >>>>> [ RES MEM : 4.284801 GB ] [ VIRT MEM : 9.572372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.574307 s ] [ CPU TIME: 9368.206311 s ] <<<<< .. + +* Number of generators 98255 + +.. >>>>> [ RES MEM : 4.284801 GB ] [ VIRT MEM : 9.572372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.574826 s ] [ CPU TIME: 9368.244085 s ] <<<<< .. + +* Number of selectors 98255 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 109568 +* Number of fragmented tasks 4505 +* Number of threads for PT2 72 +* Memory (Gb) 1.102537057735026 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2337039088 0.929E-03 0.4950445673 0.0257759591 22.4044 + 4 -154.2346832399 0.108E-02 0.4993381227 0.0260177330 24.7645 + 7 -154.2346374988 0.556E-03 0.4985784509 0.0260167881 27.1426 + 8 -154.2342028001 0.654E-03 0.4964744759 0.0259203821 31.4904 + 10 -154.2345438637 0.561E-03 0.4987507528 0.0259614139 35.5904 + 12 -154.2347886656 0.458E-03 0.5001706523 0.0260044677 38.3436 + 14 -154.2348841493 0.406E-03 0.5004583667 0.0260337546 42.6721 + 19 -154.2349435099 0.354E-03 0.5004487740 0.0260631745 44.3664 + 27 -154.2347715958 0.243E-03 0.4994195253 0.0260340385 48.7804 + 28 -154.2347775116 0.235E-03 0.4993348664 0.0260401057 55.4787 + 34 -154.2347955160 0.207E-03 0.4996610216 0.0260334324 59.9200 + 41 -154.2348774653 0.171E-03 0.4999892265 0.0260522535 61.5660 + 43 -154.2347099361 0.166E-03 0.4989247175 0.0260266432 67.0351 + 47 -154.2346355775 0.151E-03 0.4985075340 0.0260139928 69.0850 +========== ================= =========== =============== =============== ================= + n_d = 100961 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.506702 GB ] [ VIRT MEM : 10.669350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.041483 s ] [ CPU TIME: 14321.627067 s ] <<<<< .. + +* Number of generators 98255 + +.. >>>>> [ RES MEM : 5.506702 GB ] [ VIRT MEM : 10.669350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.041975 s ] [ CPU TIME: 14321.662546 s ] <<<<< .. + +* Number of selectors 98255 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8105669704215435 + +Summary at N_det = 100961 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12430618 +# PT2 -0.11034784 0.00014803 +# rPT2 -0.10754990 0.00014427 +# +# E+PT2 -154.23465402 0.00014803 +# E+rPT2 -154.23185608 0.00014427 +# ============ ============================= + + N_det = 100961 + N_states = 1 + N_sop = 10968 + + * State 1 + < S^2 > = 1.99999997456811 + E = -154.124306183265 + Variance = 0.498665794501625 + PT norm = 0.161292587227245 + PT2 = -0.110347838228873 + rPT2 = -0.107549895571035 + E+PT2 = -154.234654021494 +/- 1.480255050635484E-004 + E+rPT2 = -154.231856078836 +/- 1.442722201627030E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.822528247714 + Vee = 149.272769659956 + Vecp = 0.000000000000000E+000 + T = 153.975632797448 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1327 -154.24400600 + -0.1695 -154.24306837 + -0.2103 -154.24379587 + -0.2555 -154.24483177 + -0.3036 -154.24462402 + -0.3455 -154.24370610 + -0.3851 -154.24294801 + =========== =================== + +* Number of unique beta determinants 21408 +* Number of unique alpha determinants 45064 + +.. >>>>> [ RES MEM : 5.512318 GB ] [ VIRT MEM : 10.673111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.587988 s ] [ CPU TIME: 14431.812780 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 201935 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4010575003921986 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1243063393 2.000000 0.459E-02 + 2 -154.1400656422 2.000001 0.232E-03 + 3 -154.1404863915 2.000000 0.344E-04 + 4 -154.1405334523 2.000000 0.738E-05 + 5 -154.1405421054 2.000000 0.509E-06 + 6 -154.1405430239 2.000000 0.317E-07 + 7 -154.1405430990 2.000000 0.246E-08 + 8 -154.1405431051 2.000000 0.240E-09 + 9 -154.1405431057 2.000000 0.260E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.744186 GB ] [ VIRT MEM : 10.921986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.172052 s ] [ CPU TIME: 15321.220907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.654041 GB ] [ VIRT MEM : 10.786236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.183431 s ] [ CPU TIME: 15322.039175 s ] <<<<< .. + +* Energy of state 1 -154.1405431057188 +* S^2 of state 1 2.000000017850424 +* Saved determinants 201935 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.584320 GB ] [ VIRT MEM : 10.714947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.666983 s ] [ CPU TIME: 15388.627365 s ] <<<<< .. + +* Number of generators 195770 + +.. >>>>> [ RES MEM : 5.584320 GB ] [ VIRT MEM : 10.714947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.667710 s ] [ CPU TIME: 15388.680686 s ] <<<<< .. + +* Number of selectors 195770 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* PT2 Energy denominator -154.1405431057188 + +.. >>>>> [ RES MEM : 5.603680 GB ] [ VIRT MEM : 10.735943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.772627 s ] [ CPU TIME: 15396.214936 s ] <<<<< .. + +* Number of generators 195770 + +.. >>>>> [ RES MEM : 5.603680 GB ] [ VIRT MEM : 10.735943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.773371 s ] [ CPU TIME: 15396.268914 s ] <<<<< .. + +* Number of selectors 195770 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 216825 +* Number of fragmented tasks 5205 +* Number of threads for PT2 72 +* Memory (Gb) 2.196402445062995 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2356069146 0.308E-03 0.4474013038 0.0214543731 30.7167 + 5 -154.2365283010 0.860E-03 0.4521125865 0.0216370655 34.8408 + 6 -154.2365665399 0.676E-03 0.4527228891 0.0216323296 38.6623 + 7 -154.2363773492 0.661E-03 0.4509605426 0.0216216951 54.4510 + 12 -154.2353312083 0.526E-03 0.4458101864 0.0214099581 57.8442 + 14 -154.2355705105 0.476E-03 0.4472967671 0.0214501193 59.8154 + 18 -154.2355869357 0.424E-03 0.4477298694 0.0214402436 62.2865 + 20 -154.2355512076 0.381E-03 0.4476402353 0.0214270133 68.5862 + 23 -154.2354282955 0.350E-03 0.4470507081 0.0213977763 74.3188 + 24 -154.2354679499 0.337E-03 0.4470616262 0.0214119632 82.7182 + 30 -154.2356185308 0.263E-03 0.4477284149 0.0214440647 84.2525 + 31 -154.2356353457 0.248E-03 0.4477429228 0.0214490542 89.7619 + 34 -154.2354988823 0.247E-03 0.4469632033 0.0214226483 95.6264 + 40 -154.2354936852 0.215E-03 0.4472420231 0.0214100368 99.1922 + 43 -154.2355791521 0.218E-03 0.4474769647 0.0214347350 100.2707 + 46 -154.2355086567 0.206E-03 0.4469083000 0.0214275428 103.9323 + 50 -154.2355474840 0.209E-03 0.4472068949 0.0214310808 105.0452 + 51 -154.2355146976 0.208E-03 0.4470175160 0.0214255409 113.8612 + 54 -154.2354900979 0.195E-03 0.4468761979 0.0214210398 115.3173 + 69 -154.2353928664 0.151E-03 0.4462679348 0.0214048531 118.3373 + 71 -154.2354082055 0.148E-03 0.4463077354 0.0214094527 120.2630 + 74 -154.2354629362 0.135E-03 0.4466605264 0.0214176845 127.1775 + 84 -154.2354511729 0.116E-03 0.4466545176 0.0214125069 132.4395 + 95 -154.2354348144 0.103E-03 0.4465663094 0.0214087320 136.2956 +========== ================= =========== =============== =============== ================= + n_d = 201935 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.156158 GB ] [ VIRT MEM : 11.007347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.757267 s ] [ CPU TIME: 25179.760168 s ] <<<<< .. + +* Number of generators 195770 + +.. >>>>> [ RES MEM : 6.156158 GB ] [ VIRT MEM : 11.007347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.757985 s ] [ CPU TIME: 25179.811818 s ] <<<<< .. + +* Number of selectors 195770 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8368345628244968 + +Summary at N_det = 201935 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14054311 +# PT2 -0.09488328 0.00010213 +# rPT2 -0.09289464 0.00009999 +# +# E+PT2 -154.23542638 0.00010213 +# E+rPT2 -154.23343775 0.00009999 +# ============ ============================= + + N_det = 201935 + N_states = 1 + N_sop = 19683 + + * State 1 + < S^2 > = 2.00000001785042 + E = -154.140543105719 + Variance = 0.446506113846199 + PT norm = 0.146312825783467 + PT2 = -9.488327839945414E-002 + rPT2 = -9.289464165428042E-002 + E+PT2 = -154.235426384118 +/- 1.021260511879882E-004 + E+rPT2 = -154.233437747373 +/- 9.998561483863565E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.796490477599 + Vee = 149.222729040600 + Vecp = 0.000000000000000E+000 + T = 153.983398724235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1075 -154.24346340 + -0.1327 -154.24379755 + -0.1695 -154.24324300 + -0.2103 -154.24371764 + -0.2555 -154.24451997 + -0.3036 -154.24442331 + -0.3455 -154.24373319 + =========== =================== + +* Number of unique beta determinants 39804 +* Number of unique alpha determinants 79310 + +.. >>>>> [ RES MEM : 6.294773 GB ] [ VIRT MEM : 11.197773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 367.525419 s ] [ CPU TIME: 25447.436426 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 403879 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7700443081557751 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1405431456 2.000000 0.265E-02 + 2 -154.1498386495 2.000001 0.197E-03 + 3 -154.1500954297 2.000000 0.416E-04 + 4 -154.1501447458 2.000000 0.563E-05 + 5 -154.1501545798 2.000000 0.623E-06 + 6 -154.1501556876 2.000000 0.410E-07 + 7 -154.1501557842 2.000000 0.363E-08 + 8 -154.1501557931 2.000000 0.408E-09 + 9 -154.1501557941 2.000000 0.568E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.511456 GB ] [ VIRT MEM : 11.504459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 399.708643 s ] [ CPU TIME: 27644.063993 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.150578 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 399.754026 s ] [ CPU TIME: 27647.324062 s ] <<<<< .. + +* Energy of state 1 -154.1501557940888 +* S^2 of state 1 2.000000022491531 +* Saved determinants 403879 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.153358 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.044895 s ] [ CPU TIME: 27749.501961 s ] <<<<< .. + +* Number of generators 388992 + +.. >>>>> [ RES MEM : 6.153358 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.046099 s ] [ CPU TIME: 27749.589145 s ] <<<<< .. + +* Number of selectors 388992 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 +* PT2 Energy denominator -154.1501557940888 + +.. >>>>> [ RES MEM : 6.188099 GB ] [ VIRT MEM : 11.088074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.267801 s ] [ CPU TIME: 27765.510587 s ] <<<<< .. + +* Number of generators 388992 + +.. >>>>> [ RES MEM : 6.188099 GB ] [ VIRT MEM : 11.088074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 406.269035 s ] [ CPU TIME: 27765.600710 s ] <<<<< .. + +* Number of selectors 388992 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 +* Number of tasks 428660 +* Number of fragmented tasks 5650 +* Number of threads for PT2 72 +* Memory (Gb) 4.384004264473915 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2358899773 0.798E-03 0.4156541894 0.0187343253 62.2876 + 6 -154.2358298659 0.524E-03 0.4137452728 0.0187826514 63.7305 + 7 -154.2356275454 0.456E-03 0.4123637891 0.0187608035 68.5075 + 8 -154.2351584325 0.582E-03 0.4100304347 0.0186612237 85.5507 + 14 -154.2355974031 0.384E-03 0.4131839444 0.0187116968 92.5596 + 15 -154.2357682510 0.397E-03 0.4139347560 0.0187531355 107.2945 + 20 -154.2358562251 0.343E-03 0.4144151753 0.0187688962 120.4459 + 27 -154.2356731252 0.345E-03 0.4134484201 0.0187325028 132.2845 + 30 -154.2359487274 0.342E-03 0.4149685693 0.0187838419 136.3636 + 35 -154.2361089665 0.308E-03 0.4157994548 0.0188121680 138.5433 + 37 -154.2360808516 0.291E-03 0.4155743654 0.0188089048 142.1705 + 40 -154.2362615890 0.273E-03 0.4167512742 0.0188352541 153.1175 + 42 -154.2362915038 0.263E-03 0.4168342347 0.0188437653 165.9726 + 47 -154.2362030251 0.251E-03 0.4163428517 0.0188265980 170.2735 + 58 -154.2360499910 0.218E-03 0.4153945335 0.0188023824 171.7888 + 60 -154.2360920861 0.212E-03 0.4155632006 0.0188119327 183.2095 + 69 -154.2361170083 0.191E-03 0.4158018064 0.0188126850 191.0565 + 71 -154.2360916240 0.181E-03 0.4155954798 0.0188099889 193.0183 + 80 -154.2361278576 0.160E-03 0.4158619761 0.0188145284 209.1863 + 81 -154.2361103979 0.159E-03 0.4157490027 0.0188117620 210.5155 + 97 -154.2360056307 0.135E-03 0.4153133011 0.0187872550 225.4361 + 112 -154.2359753009 0.118E-03 0.4152344460 0.0187791211 232.1476 + 126 -154.2359174103 0.112E-03 0.4150019701 0.0187662059 238.4318 + 131 -154.2358940312 0.108E-03 0.4149621216 0.0187590331 242.0956 + 132 -154.2358835607 0.108E-03 0.4148859824 0.0187576570 246.1698 +========== ================= =========== =============== =============== ================= + n_d = 403879 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.035931 GB ] [ VIRT MEM : 11.479515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.777974 s ] [ CPU TIME: 45434.830542 s ] <<<<< .. + +* Number of generators 388992 + +.. >>>>> [ RES MEM : 7.035931 GB ] [ VIRT MEM : 11.479515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.779144 s ] [ CPU TIME: 45434.915174 s ] <<<<< .. + +* Number of selectors 388992 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8524008153157047 + +Summary at N_det = 403879 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15015579 +# PT2 -0.08574113 0.00010710 +# rPT2 -0.08416227 0.00010513 +# +# E+PT2 -154.23589693 0.00010710 +# E+rPT2 -154.23431807 0.00010513 +# ============ ============================= + + N_det = 403879 + N_states = 1 + N_sop = 32064 + + * State 1 + < S^2 > = 2.00000002249153 + E = -154.150155794089 + Variance = 0.414971979899685 + PT norm = 0.136966044170960 + PT2 = -8.574113261856804E-002 + rPT2 = -8.416227384094861E-002 + E+PT2 = -154.235896926707 +/- 1.071003439651853E-004 + E+rPT2 = -154.234318067930 +/- 1.051281712985640E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.788969738943 + Vee = 149.195950873837 + Vecp = 0.000000000000000E+000 + T = 153.993043463972 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0929 -154.24280257 + -0.1075 -154.24321681 + -0.1327 -154.24359731 + -0.1695 -154.24324816 + -0.2103 -154.24362961 + -0.2555 -154.24430648 + -0.3036 -154.24426580 + =========== =================== + +* Number of unique beta determinants 72284 +* Number of unique alpha determinants 140404 + +.. >>>>> [ RES MEM : 6.758095 GB ] [ VIRT MEM : 11.284431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 663.539923 s ] [ CPU TIME: 46132.164454 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 807912 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.486355382949114 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1501557953 2.000000 0.195E-02 + 2 -154.1570889919 2.000001 0.187E-03 + 3 -154.1572940503 2.000000 0.367E-04 + 4 -154.1573445440 2.000000 0.560E-05 + 5 -154.1573564026 2.000000 0.708E-06 + 6 -154.1573578311 2.000000 0.548E-07 + 7 -154.1573579644 2.000000 0.534E-08 + 8 -154.1573579773 2.000000 0.637E-09 + 9 -154.1573579789 2.000000 0.876E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.710350 GB ] [ VIRT MEM : 11.515434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.512961 s ] [ CPU TIME: 51827.887085 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.988148 GB ] [ VIRT MEM : 10.612103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 745.609771 s ] [ CPU TIME: 51834.690810 s ] <<<<< .. + +* Energy of state 1 -154.1573579788911 +* S^2 of state 1 2.000000041577486 +* Saved determinants 807912 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.927578 GB ] [ VIRT MEM : 10.546497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 754.900628 s ] [ CPU TIME: 51993.668325 s ] <<<<< .. + +* Number of generators 772968 + +.. >>>>> [ RES MEM : 5.927578 GB ] [ VIRT MEM : 10.546497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 754.902656 s ] [ CPU TIME: 51993.814527 s ] <<<<< .. + +* Number of selectors 772968 +* Number of comb teeth 100 +* pt2_n_tasks_max 78 +* PT2 Energy denominator -154.1573579788911 + +.. >>>>> [ RES MEM : 6.033627 GB ] [ VIRT MEM : 10.653049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 755.364314 s ] [ CPU TIME: 52026.970692 s ] <<<<< .. + +* Number of generators 772968 + +.. >>>>> [ RES MEM : 6.033627 GB ] [ VIRT MEM : 10.653049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 755.366315 s ] [ CPU TIME: 52027.115084 s ] <<<<< .. + +* Number of selectors 772968 +* Number of comb teeth 100 +* pt2_n_tasks_max 78 +* Number of tasks 839440 +* Number of fragmented tasks 6006 +* Number of threads for PT2 72 +* Memory (Gb) 8.760744323432446 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2376000135 0.201E-02 0.3978415064 0.0170578640 89.6197 + 4 -154.2373374616 0.146E-02 0.3967646912 0.0170015654 98.7048 + 5 -154.2369485423 0.115E-02 0.3943419517 0.0169495087 134.0528 + 8 -154.2364605423 0.928E-03 0.3911261866 0.0168733465 140.4548 + 9 -154.2363365279 0.820E-03 0.3906028880 0.0168441997 150.1639 + 14 -154.2358746537 0.503E-03 0.3875597900 0.0167841197 161.4948 + 19 -154.2359144157 0.437E-03 0.3884003617 0.0167679817 182.1872 + 20 -154.2359382045 0.414E-03 0.3885651475 0.0167713138 199.8219 + 27 -154.2359206761 0.371E-03 0.3884284613 0.0167713932 211.1758 + 28 -154.2359400310 0.349E-03 0.3884458816 0.0167779673 213.5658 + 29 -154.2359552550 0.337E-03 0.3884751456 0.0167837955 215.4248 + 30 -154.2360490157 0.342E-03 0.3891274349 0.0167969417 223.2028 + 32 -154.2361074801 0.313E-03 0.3896449090 0.0167989894 233.8198 + 34 -154.2360491644 0.301E-03 0.3894712604 0.0167827759 239.4418 + 42 -154.2364252184 0.270E-03 0.3912953557 0.0168638048 250.7479 + 43 -154.2364714681 0.268E-03 0.3915980289 0.0168701788 253.4038 + 44 -154.2365054162 0.274E-03 0.3917286252 0.0168784836 255.0199 + 46 -154.2364754532 0.257E-03 0.3916078543 0.0168716437 283.8451 + 50 -154.2363383596 0.257E-03 0.3908897702 0.0168442968 294.1608 + 54 -154.2363183135 0.232E-03 0.3907875203 0.0168392409 297.1072 + 63 -154.2362243592 0.212E-03 0.3904840445 0.0168161692 310.7044 + 73 -154.2363208966 0.186E-03 0.3910447384 0.0168323179 318.1431 + 80 -154.2364065054 0.179E-03 0.3915748932 0.0168468643 320.0878 + 84 -154.2364151223 0.173E-03 0.3916068605 0.0168488685 330.0031 + 89 -154.2363889666 0.169E-03 0.3914849908 0.0168427694 337.6188 + 91 -154.2364421051 0.166E-03 0.3917476286 0.0168535876 348.5558 + 104 -154.2364983593 0.155E-03 0.3920769141 0.0168627615 350.6554 + 105 -154.2364869224 0.154E-03 0.3920188080 0.0168604831 353.5371 + 107 -154.2365658830 0.156E-03 0.3923963059 0.0168771009 372.0131 + 115 -154.2365400007 0.147E-03 0.3922808048 0.0168712132 394.7818 + 128 -154.2366201930 0.130E-03 0.3927459385 0.0168848442 434.1787 +========== ================= =========== =============== =============== ================= + n_d = 807912 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.577309 GB ] [ VIRT MEM : 11.507893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1192.310695 s ] [ CPU TIME: 83100.257349 s ] <<<<< .. + +* Number of generators 772968 + +.. >>>>> [ RES MEM : 7.577309 GB ] [ VIRT MEM : 11.507893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1192.312697 s ] [ CPU TIME: 83100.401640 s ] <<<<< .. + +* Number of selectors 772968 +* Number of comb teeth 100 +* pt2_n_tasks_max 78 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8635465436090037 + +Summary at N_det = 807912 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15735798 +# PT2 -0.07925671 0.00011414 +# rPT2 -0.07794069 0.00011225 +# +# E+PT2 -154.23661469 0.00011414 +# E+rPT2 -154.23529867 0.00011225 +# ============ ============================= + + N_det = 807912 + N_states = 1 + N_sop = 52159 + + * State 1 + < S^2 > = 2.00000004157749 + E = -154.157357978891 + Variance = 0.392694418647068 + PT norm = 0.129941538088029 + PT2 = -7.925670784654637E-002 + rPT2 = -7.794069454841893E-002 + E+PT2 = -154.236614686738 +/- 1.141419495454289E-004 + E+rPT2 = -154.235298673440 +/- 1.122466863234589E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.790436876204 + Vee = 149.178097961932 + Vecp = 0.000000000000000E+000 + T = 154.005161328336 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0842 -154.24758319 + -0.0929 -154.24479904 + -0.1075 -154.24401099 + -0.1327 -154.24391895 + -0.1695 -154.24349646 + -0.2103 -154.24374968 + -0.2555 -154.24430419 + =========== =================== + +* Number of unique beta determinants 128303 +* Number of unique alpha determinants 250033 + +.. >>>>> [ RES MEM : 7.910210 GB ] [ VIRT MEM : 12.306190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1218.922978 s ] [ CPU TIME: 84980.471904 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1615866 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.881727762520313 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1573579860 2.000000 0.161E-02 + 2 -154.1632299263 2.000001 0.159E-03 + 3 -154.1634014561 2.000000 0.307E-04 + 4 -154.1634460808 2.000000 0.467E-05 + 5 -154.1634574251 2.000000 0.696E-06 + 6 -154.1634589256 2.000000 0.627E-07 + 7 -154.1634590840 2.000000 0.705E-08 + 8 -154.1634591009 2.000000 0.962E-09 + 9 -154.1634591032 2.000000 0.136E-09 + 10 -154.1634591035 2.000000 0.199E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.656403 GB ] [ VIRT MEM : 13.324184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1475.733345 s ] [ CPU TIME: 102590.342933 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.139599 GB ] [ VIRT MEM : 11.517532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1475.913899 s ] [ CPU TIME: 102597.049001 s ] <<<<< .. + +* Energy of state 1 -154.1634591035389 +* S^2 of state 1 2.000000032510096 +* Saved determinants 1615866 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.099339 GB ] [ VIRT MEM : 11.267288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1494.788229 s ] [ CPU TIME: 102862.494141 s ] <<<<< .. + +* Number of generators 1537613 + +.. >>>>> [ RES MEM : 7.099339 GB ] [ VIRT MEM : 11.267288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1494.791911 s ] [ CPU TIME: 102862.759043 s ] <<<<< .. + +* Number of selectors 1537613 +* Number of comb teeth 100 +* pt2_n_tasks_max 154 +* PT2 Energy denominator -154.1634591035389 + +.. >>>>> [ RES MEM : 7.306896 GB ] [ VIRT MEM : 11.472008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1495.699930 s ] [ CPU TIME: 102924.660283 s ] <<<<< .. + +* Number of generators 1537613 + +.. >>>>> [ RES MEM : 7.306896 GB ] [ VIRT MEM : 11.472008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1495.703561 s ] [ CPU TIME: 102924.921564 s ] <<<<< .. + +* Number of selectors 1537613 +* Number of comb teeth 100 +* pt2_n_tasks_max 154 +* Number of tasks 1657501 +* Number of fragmented tasks 6342 +* Number of threads for PT2 72 +* Memory (Gb) 17.51285135190934 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2356763483 0.797E-03 0.3665817139 0.0149851693 211.3351 + 4 -154.2356430063 0.418E-03 0.3656115361 0.0150148962 217.6302 + 5 -154.2369606656 0.144E-02 0.3725108901 0.0152722470 231.4342 + 6 -154.2366385897 0.118E-02 0.3703999150 0.0152231412 254.1493 + 8 -154.2365553941 0.811E-03 0.3699130285 0.0152101146 262.0322 + 11 -154.2367550385 0.597E-03 0.3706339683 0.0152602965 284.0061 + 12 -154.2367009723 0.535E-03 0.3701519368 0.0152558030 291.6320 + 14 -154.2366874005 0.465E-03 0.3704172573 0.0152373235 300.3222 + 15 -154.2367398775 0.436E-03 0.3702888774 0.0152616434 322.9663 + 19 -154.2365249104 0.330E-03 0.3692700865 0.0152133357 333.1227 + 20 -154.2366801736 0.350E-03 0.3700146736 0.0152468567 346.0849 + 23 -154.2366246078 0.376E-03 0.3696506042 0.0152352062 368.3862 + 24 -154.2365567292 0.366E-03 0.3693106645 0.0152224141 371.9445 + 27 -154.2368557882 0.375E-03 0.3709795665 0.0152774089 396.0437 + 28 -154.2369419353 0.365E-03 0.3714611676 0.0152936245 401.0581 + 29 -154.2370224408 0.361E-03 0.3718709769 0.0153097762 419.4923 + 30 -154.2369955595 0.350E-03 0.3716656048 0.0153076685 445.3461 + 32 -154.2370215149 0.340E-03 0.3718928643 0.0153091787 463.9878 + 42 -154.2375630153 0.304E-03 0.3748365949 0.0154117711 502.6432 + 46 -154.2375425463 0.273E-03 0.3745423279 0.0154145747 565.5051 + 80 -154.2374233213 0.205E-03 0.3738996061 0.0153933031 587.1492 + 85 -154.2373089426 0.198E-03 0.3732488786 0.0153721065 592.6912 + 89 -154.2373060050 0.190E-03 0.3733006867 0.0153691557 597.9086 + 93 -154.2373434729 0.186E-03 0.3734024033 0.0153798553 604.9413 + 100 -154.2373599645 0.191E-03 0.3735490043 0.0153815231 624.4872 + 104 -154.2373543164 0.190E-03 0.3735176509 0.0153800658 627.2795 + 107 -154.2374014399 0.188E-03 0.3738515178 0.0153866268 634.8404 + 115 -154.2373265150 0.179E-03 0.3735484133 0.0153698962 636.8553 + 118 -154.2373322656 0.174E-03 0.3736118912 0.0153700325 651.5131 + 122 -154.2373369289 0.171E-03 0.3736304812 0.0153712740 656.5201 + 126 -154.2372833096 0.168E-03 0.3733313108 0.0153612712 716.9622 + 148 -154.2373603327 0.146E-03 0.3737720104 0.0153746655 731.8433 + 149 -154.2373660628 0.145E-03 0.3737995657 0.0153758166 737.9511 + 157 -154.2373434156 0.139E-03 0.3737265136 0.0153697921 741.4603 + 160 -154.2373829078 0.139E-03 0.3739320370 0.0153775930 746.8141 + 165 -154.2373577873 0.137E-03 0.3737811596 0.0153732535 752.8445 + 168 -154.2373579206 0.134E-03 0.3737800642 0.0153733481 756.5071 + 170 -154.2373804853 0.134E-03 0.3738987548 0.0153778704 786.1154 + 177 -154.2373858033 0.130E-03 0.3739071950 0.0153794307 796.5210 + 192 -154.2374158195 0.126E-03 0.3739478887 0.0153892902 815.4010 +========== ================= =========== =============== =============== ================= + n_d = 1615866 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.442772 GB ] [ VIRT MEM : 12.174377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2316.975237 s ] [ CPU TIME: 161265.959835 s ] <<<<< .. + +* Number of generators 1537613 + +.. >>>>> [ RES MEM : 8.442772 GB ] [ VIRT MEM : 12.174377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2316.978971 s ] [ CPU TIME: 161266.228639 s ] <<<<< .. + +* Number of selectors 1537613 +* Number of comb teeth 100 +* pt2_n_tasks_max 154 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8726982683220483 + +Summary at N_det = 1615866 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16345910 +# PT2 -0.07396181 0.00012541 +# rPT2 -0.07284079 0.00012351 +# +# E+PT2 -154.23742091 0.00012541 +# E+rPT2 -154.23629989 0.00012351 +# ============ ============================= + + N_det = 1615866 + N_states = 1 + N_sop = 84427 + + * State 1 + < S^2 > = 2.00000003251010 + E = -154.163459103539 + Variance = 0.373984605884120 + PT norm = 0.124056323313909 + PT2 = -7.396180577680095E-002 + rPT2 = -7.284078813400381E-002 + E+PT2 = -154.237420909316 +/- 1.254093604851064E-004 + E+rPT2 = -154.236299891673 +/- 1.235085671742999E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.793270500572 + Vee = 149.163780192014 + Vecp = 0.000000000000000E+000 + T = 154.016211597975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0779 -154.25060006 + -0.0842 -154.24896509 + -0.0929 -154.24642899 + -0.1075 -154.24503889 + -0.1327 -154.24448746 + -0.1695 -154.24390293 + -0.2103 -154.24401329 + =========== =================== + +* Number of unique beta determinants 235125 +* Number of unique alpha determinants 453303 + +.. >>>>> [ RES MEM : 8.107063 GB ] [ VIRT MEM : 12.538139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2394.178085 s ] [ CPU TIME: 166689.792170 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3231754 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.625214964151382 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1634591052 2.000000 0.119E-02 + 2 -154.1678456163 2.000000 0.108E-03 + 3 -154.1679699043 2.000000 0.193E-04 + 4 -154.1679988188 2.000000 0.272E-05 + 5 -154.1680061119 2.000000 0.422E-06 + 6 -154.1680071427 2.000000 0.476E-07 + 7 -154.1680072620 2.000000 0.657E-08 + 8 -154.1680072783 2.000000 0.999E-09 + 9 -154.1680072807 2.000000 0.138E-09 + 10 -154.1680072811 2.000000 0.217E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.808701 GB ] [ VIRT MEM : 15.809532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3142.107000 s ] [ CPU TIME: 218602.549390 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.774803 GB ] [ VIRT MEM : 12.197216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3142.447952 s ] [ CPU TIME: 218609.377808 s ] <<<<< .. + +* Energy of state 1 -154.1680072811079 +* S^2 of state 1 2.000000044221507 +* Saved determinants 3231754 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.553059 GB ] [ VIRT MEM : 11.984509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3178.936927 s ] [ CPU TIME: 219096.310993 s ] <<<<< .. + +* Number of generators 3050625 + +.. >>>>> [ RES MEM : 7.553059 GB ] [ VIRT MEM : 11.984509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3178.943871 s ] [ CPU TIME: 219096.803052 s ] <<<<< .. + +* Number of selectors 3050625 +* Number of comb teeth 100 +* pt2_n_tasks_max 306 +* PT2 Energy denominator -154.1680072811079 + +.. >>>>> [ RES MEM : 7.935417 GB ] [ VIRT MEM : 12.373024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3181.083174 s ] [ CPU TIME: 219224.409253 s ] <<<<< .. + +* Number of generators 3050625 + +.. >>>>> [ RES MEM : 7.935417 GB ] [ VIRT MEM : 12.373024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3181.090094 s ] [ CPU TIME: 219224.899827 s ] <<<<< .. + +* Number of selectors 3050625 +* Number of comb teeth 100 +* pt2_n_tasks_max 306 +* Number of tasks 3257730 +* Number of fragmented tasks 6568 +* Number of threads for PT2 72 +* Memory (Gb) 31.16766385640949 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2379529298 0.214E-02 0.3633843779 0.0141068353 330.8926 + 4 -154.2376661837 0.149E-02 0.3603334904 0.0141270691 397.9344 + 6 -154.2370086757 0.111E-02 0.3555421235 0.0140413527 478.3652 + 8 -154.2365602726 0.924E-03 0.3529160386 0.0139666346 526.5994 + 10 -154.2367207301 0.757E-03 0.3536926577 0.0140058019 532.8138 + 11 -154.2364281125 0.722E-03 0.3518826670 0.0139593596 558.4014 + 12 -154.2365565490 0.647E-03 0.3523514299 0.0139934777 597.4167 + 14 -154.2363803380 0.551E-03 0.3516274978 0.0139504605 617.1686 + 15 -154.2365410277 0.537E-03 0.3521008310 0.0139959006 640.9665 + 19 -154.2363308466 0.431E-03 0.3510018717 0.0139552097 662.1976 + 20 -154.2363448991 0.403E-03 0.3509969868 0.0139611557 708.6674 + 22 -154.2364026084 0.388E-03 0.3512777496 0.0139722353 715.7234 + 24 -154.2365420676 0.379E-03 0.3518177251 0.0140053075 717.1374 + 25 -154.2364801212 0.368E-03 0.3515821546 0.0139910041 742.9403 + 27 -154.2366456040 0.347E-03 0.3526114020 0.0140167575 776.5264 + 28 -154.2365575961 0.346E-03 0.3519838422 0.0140057394 799.1285 + 30 -154.2365927551 0.329E-03 0.3521275516 0.0140132924 879.4245 + 32 -154.2366051401 0.326E-03 0.3523144929 0.0140122582 885.3424 + 36 -154.2365623264 0.300E-03 0.3521033699 0.0140040357 903.8506 + 42 -154.2366485357 0.256E-03 0.3526331365 0.0140174738 942.3554 + 47 -154.2369085137 0.287E-03 0.3543736097 0.0140562547 1005.7109 + 50 -154.2369653412 0.267E-03 0.3543157265 0.0140795834 1021.1054 + 61 -154.2371129347 0.241E-03 0.3551719867 0.0141057688 1026.5224 + 63 -154.2371161513 0.234E-03 0.3551720417 0.0141068585 1028.6893 + 65 -154.2371575866 0.229E-03 0.3554724339 0.0141127495 1039.4116 + 67 -154.2371805583 0.228E-03 0.3554715230 0.0141217304 1041.6571 + 69 -154.2372252791 0.223E-03 0.3557339139 0.0141296918 1051.5994 + 70 -154.2372238574 0.220E-03 0.3557087666 0.0141302663 1065.8415 + 74 -154.2371730684 0.213E-03 0.3553238936 0.0141245092 1078.5494 + 76 -154.2372016907 0.209E-03 0.3554785822 0.0141296641 1089.5595 + 78 -154.2372450214 0.206E-03 0.3557853173 0.0141358032 1107.6560 + 80 -154.2373029376 0.208E-03 0.3560308370 0.0141489658 1134.8755 + 87 -154.2372891423 0.200E-03 0.3558321698 0.0141504812 1157.3796 + 89 -154.2373045332 0.198E-03 0.3558481026 0.0141559661 1166.8744 + 93 -154.2372420060 0.192E-03 0.3555228154 0.0141439887 1180.3563 + 97 -154.2372870164 0.186E-03 0.3557212682 0.0141541383 1186.6435 + 98 -154.2373144790 0.186E-03 0.3558984584 0.0141583672 1209.4748 + 105 -154.2373441293 0.178E-03 0.3559831507 0.0141666460 1240.0185 + 115 -154.2373143065 0.171E-03 0.3558382244 0.0141602441 1245.3316 + 120 -154.2372710102 0.168E-03 0.3556534639 0.0141502495 1253.2606 + 122 -154.2372521307 0.167E-03 0.3554959645 0.0141482245 1262.1334 + 123 -154.2372680595 0.166E-03 0.3555922555 0.0141509382 1292.5805 + 126 -154.2372889309 0.163E-03 0.3557918408 0.0141522564 1294.5824 + 128 -154.2372707759 0.162E-03 0.3557189306 0.0141479961 1310.1878 + 129 -154.2372842036 0.161E-03 0.3557858919 0.0141505566 1326.0515 + 136 -154.2373666116 0.155E-03 0.3563386282 0.0141629070 1340.1514 + 139 -154.2373356899 0.153E-03 0.3561466759 0.0141578561 1357.3845 + 142 -154.2373324608 0.153E-03 0.3561151237 0.0141578905 1391.0927 + 152 -154.2373469890 0.144E-03 0.3562070630 0.0141600882 1405.7470 + 154 -154.2373555926 0.142E-03 0.3562451680 0.0141617673 1412.8174 + 156 -154.2373752409 0.139E-03 0.3563552140 0.0141653025 1425.8094 + 161 -154.2373953454 0.139E-03 0.3565328206 0.0141669091 1428.3738 + 167 -154.2373911240 0.137E-03 0.3565780624 0.0141637145 1475.6035 + 168 -154.2373945521 0.136E-03 0.3566126555 0.0141639644 1486.5555 + 174 -154.2373939729 0.133E-03 0.3566067564 0.0141640419 1511.9038 + 182 -154.2374069434 0.130E-03 0.3566912793 0.0141661441 1529.8931 + 194 -154.2373939664 0.123E-03 0.3565729122 0.0141652918 1537.5945 + 198 -154.2373912744 0.121E-03 0.3565147372 0.0141662101 1555.8405 +========== ================= =========== =============== =============== ================= + n_d = 3231754 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.299782 GB ] [ VIRT MEM : 13.653828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4748.360139 s ] [ CPU TIME: 330064.370346 s ] <<<<< .. + +* Number of generators 3050625 + +.. >>>>> [ RES MEM : 10.299782 GB ] [ VIRT MEM : 13.653828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4748.366915 s ] [ CPU TIME: 330064.377050 s ] <<<<< .. + +* Number of selectors 3050625 +* Number of comb teeth 100 +* pt2_n_tasks_max 306 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8805117370149644 + +Summary at N_det = 3231754 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16800728 +# PT2 -0.06934877 0.00011720 +# rPT2 -0.06838050 0.00011557 +# +# E+PT2 -154.23735605 0.00011720 +# E+rPT2 -154.23638778 0.00011557 +# ============ ============================= + + N_det = 3231754 + N_states = 1 + N_sop = 129982 + + * State 1 + < S^2 > = 2.00000004422151 + E = -154.168007281108 + Variance = 0.356306164764734 + PT norm = 0.118995976849684 + PT2 = -6.934877148603547E-002 + rPT2 = -6.838050068966024E-002 + E+PT2 = -154.237356052594 +/- 1.172049505981716E-004 + E+rPT2 = -154.236387781798 +/- 1.155684957854477E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.795700271268 + Vee = 149.152514858631 + Vecp = 0.000000000000000E+000 + T = 154.025358524485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0728 -154.23773522 + -0.0779 -154.24446086 + -0.0842 -154.24614547 + -0.0929 -154.24549422 + -0.1075 -154.24479282 + -0.1327 -154.24442991 + -0.1695 -154.24393610 + =========== =================== + +* Number of unique beta determinants 410442 +* Number of unique alpha determinants 803562 + +.. >>>>> [ RES MEM : 9.994873 GB ] [ VIRT MEM : 14.505547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5013.719178 s ] [ CPU TIME: 348654.920397 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6463620 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.94604591652751 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1680072817 2.000000 0.920E-03 + 2 -154.1716570561 2.000000 0.580E-04 + 3 -154.1717354921 2.000000 0.125E-04 + 4 -154.1717498216 2.000000 0.625E-06 + 5 -154.1717516087 2.000000 0.901E-07 + 6 -154.1717518495 2.000000 0.142E-07 + 7 -154.1717518887 2.000000 0.203E-08 + 8 -154.1717518942 2.000000 0.314E-09 + 9 -154.1717518950 2.000000 0.521E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.579758 GB ] [ VIRT MEM : 21.529743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7385.789543 s ] [ CPU TIME: 512620.783949 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.608372 GB ] [ VIRT MEM : 14.112736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7386.444487 s ] [ CPU TIME: 512628.081930 s ] <<<<< .. + +* Energy of state 1 -154.1717518950217 +* S^2 of state 1 2.000000022434295 +* Saved determinants 6463620 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.644096 GB ] [ VIRT MEM : 14.155235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7461.030014 s ] [ CPU TIME: 513572.879092 s ] <<<<< .. + +* Number of generators 6064156 + +.. >>>>> [ RES MEM : 9.644096 GB ] [ VIRT MEM : 14.155235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7461.043965 s ] [ CPU TIME: 513573.868006 s ] <<<<< .. + +* Number of selectors 6064156 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1717518950217 + +.. >>>>> [ RES MEM : 10.693314 GB ] [ VIRT MEM : 15.218063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7465.266582 s ] [ CPU TIME: 513778.724022 s ] <<<<< .. + +* Number of generators 6064156 + +.. >>>>> [ RES MEM : 10.693314 GB ] [ VIRT MEM : 15.218063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7465.279819 s ] [ CPU TIME: 513778.737173 s ] <<<<< .. + +* Number of selectors 6064156 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 6328535 +* Number of fragmented tasks 6673 +* Number of threads for PT2 72 +* Memory (Gb) 31.49396994009614 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2396683110 0.117E-02 0.3552181426 0.0135949124 510.8845 + 4 -154.2388327161 0.113E-02 0.3492249085 0.0134806713 643.9883 + 5 -154.2380671934 0.120E-02 0.3452787824 0.0133353149 798.1704 + 7 -154.2383970056 0.918E-03 0.3467145746 0.0134090736 804.8797 + 8 -154.2382316400 0.839E-03 0.3458568828 0.0133759244 895.7218 + 9 -154.2385217480 0.777E-03 0.3476395237 0.0134249404 985.6194 + 13 -154.2383813082 0.607E-03 0.3474593425 0.0133819509 1054.2854 + 14 -154.2383886265 0.551E-03 0.3474609076 0.0133869816 1090.9806 + 15 -154.2385513356 0.538E-03 0.3484953839 0.0134135541 1092.8484 + 17 -154.2384527531 0.506E-03 0.3477459555 0.0134040523 1100.2799 + 18 -154.2382091438 0.537E-03 0.3462002447 0.0133651461 1129.2405 + 19 -154.2379500778 0.575E-03 0.3444555309 0.0133287568 1194.2618 + 20 -154.2378986888 0.548E-03 0.3442933632 0.0133155478 1243.8794 + 22 -154.2378709398 0.475E-03 0.3441872489 0.0133102868 1326.3914 + 24 -154.2377628078 0.442E-03 0.3435356286 0.0132917947 1348.1181 + 25 -154.2377154353 0.416E-03 0.3433170936 0.0132829064 1359.0923 + 27 -154.2377824645 0.381E-03 0.3437320149 0.0132948570 1367.6464 + 28 -154.2378260846 0.370E-03 0.3440000189 0.0133017249 1421.3667 + 29 -154.2379325081 0.373E-03 0.3445960315 0.0133217225 1437.3074 + 30 -154.2378717181 0.365E-03 0.3441240686 0.0133149349 1539.9533 + 33 -154.2379235917 0.359E-03 0.3443192139 0.0133273038 1545.3688 + 34 -154.2378893166 0.347E-03 0.3440557563 0.0133234949 1605.3045 + 35 -154.2379029487 0.337E-03 0.3440114351 0.0133297368 1643.2094 + 40 -154.2380156293 0.307E-03 0.3446370265 0.0133493563 1705.7034 + 43 -154.2379988613 0.279E-03 0.3443830738 0.0133525328 1755.9556 + 48 -154.2379762680 0.246E-03 0.3444377159 0.0133425351 1794.4876 + 50 -154.2379166344 0.233E-03 0.3439643052 0.0133368381 1899.2967 + 63 -154.2379014104 0.206E-03 0.3441735065 0.0133256183 1925.5216 + 67 -154.2378167319 0.186E-03 0.3437394059 0.0133094484 1933.3934 + 69 -154.2378148756 0.181E-03 0.3437002261 0.0133099080 1951.7245 + 74 -154.2377718799 0.176E-03 0.3434565175 0.0133019569 1970.4204 + 75 -154.2377546529 0.174E-03 0.3433760270 0.0132980630 1978.9525 + 77 -154.2377715156 0.171E-03 0.3434963143 0.0133005828 1992.7069 + 78 -154.2378015547 0.169E-03 0.3436906287 0.0133048774 2003.0261 + 80 -154.2378327799 0.166E-03 0.3439028442 0.0133096803 2024.4296 + 81 -154.2378353483 0.164E-03 0.3439658200 0.0133085908 2026.7924 + 82 -154.2378275083 0.162E-03 0.3439329933 0.0133070385 2036.2445 + 83 -154.2378521121 0.162E-03 0.3440525158 0.0133120459 2040.0137 + 86 -154.2378638456 0.160E-03 0.3440935992 0.0133146185 2049.7734 + 87 -154.2378761010 0.158E-03 0.3441522407 0.0133171082 2094.4224 + 89 -154.2378116538 0.161E-03 0.3438269454 0.0133040673 2105.0684 + 92 -154.2378146619 0.161E-03 0.3437840663 0.0133067478 2149.6264 + 97 -154.2377869173 0.154E-03 0.3435809959 0.0133022851 2158.1134 + 101 -154.2377219304 0.152E-03 0.3431710354 0.0132916383 2183.4635 + 104 -154.2377600713 0.151E-03 0.3433918343 0.0132982845 2189.5559 + 105 -154.2377415330 0.150E-03 0.3432818871 0.0132950667 2212.8937 + 109 -154.2377477249 0.146E-03 0.3433535409 0.0132949844 2248.2605 + 114 -154.2377513251 0.143E-03 0.3434086644 0.0132946846 2265.3480 + 115 -154.2377681556 0.143E-03 0.3434886112 0.0132982974 2284.1590 + 120 -154.2377824353 0.143E-03 0.3435620143 0.0133013638 2290.7796 + 123 -154.2377760180 0.140E-03 0.3435216208 0.0133004178 2341.1914 + 125 -154.2377807279 0.139E-03 0.3435217149 0.0133021502 2349.2466 + 128 -154.2377863270 0.137E-03 0.3435201695 0.0133042238 2386.4754 + 138 -154.2377890441 0.128E-03 0.3435035145 0.0133058037 2421.3622 + 139 -154.2377855567 0.127E-03 0.3434783150 0.0133051818 2442.8084 + 146 -154.2378067389 0.125E-03 0.3435459648 0.0133110011 2470.7509 + 151 -154.2377873174 0.121E-03 0.3433848413 0.0133091881 2477.9474 + 154 -154.2378171889 0.124E-03 0.3435466580 0.0133150661 2499.1720 + 156 -154.2378258767 0.123E-03 0.3435955777 0.0133165045 2507.1846 + 157 -154.2378277937 0.122E-03 0.3436063296 0.0133168081 2525.9542 + 158 -154.2378327520 0.122E-03 0.3435697496 0.0133198858 2530.9021 +========== ================= =========== =============== =============== ================= + n_d = 6463620 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.884705 GB ] [ VIRT MEM : 15.140053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10019.268148 s ] [ CPU TIME: 693888.969532 s ] <<<<< .. + +* Number of generators 6064156 + +.. >>>>> [ RES MEM : 11.884705 GB ] [ VIRT MEM : 15.140053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10019.280912 s ] [ CPU TIME: 693888.982211 s ] <<<<< .. + +* Number of selectors 6064156 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8861626159667967 + +Summary at N_det = 6463620 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17175190 +# PT2 -0.06608086 0.00012193 +# rPT2 -0.06521224 0.00012033 +# +# E+PT2 -154.23783275 0.00012193 +# E+rPT2 -154.23696413 0.00012033 +# ============ ============================= + + N_det = 6463620 + N_states = 1 + N_sop = 200669 + + * State 1 + < S^2 > = 2.00000002243430 + E = -154.171751895022 + Variance = 0.343569749596138 + PT norm = 0.115411809576321 + PT2 = -6.608085695029735E-002 + rPT2 = -6.521223739609186E-002 + E+PT2 = -154.237832751972 +/- 1.219303559609094E-004 + E+rPT2 = -154.236964132418 +/- 1.203276059917536E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.794268455088 + Vee = 149.141486240138 + Vecp = 0.000000000000000E+000 + T = 154.031210712884 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0684 -154.24882713 + -0.0728 -154.24223906 + -0.0779 -154.24474884 + -0.0842 -154.24587491 + -0.0929 -154.24546429 + -0.1075 -154.24489141 + -0.1327 -154.24453419 + =========== =================== + +* Number of unique beta determinants 670109 +* Number of unique alpha determinants 1351433 + +.. >>>>> [ RES MEM : 13.047028 GB ] [ VIRT MEM : 18.869999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11020.275539 s ] [ CPU TIME: 763837.877546 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12927295 +* Number of threads for diagonalization 72 +* Memory(Gb) 21.13668929785490 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1717518969 2.000000 0.107E-02 + 2 -154.1761871942 2.000000 0.938E-04 + 3 -154.1762787262 2.000000 0.122E-04 + 4 -154.1762954984 2.000000 0.585E-06 + 5 -154.1762971046 2.000000 0.997E-07 + 6 -154.1762973418 2.000000 0.141E-07 + 7 -154.1762973813 2.000000 0.227E-08 + 8 -154.1762973878 2.000000 0.416E-09 + 9 -154.1762973889 2.000000 0.851E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.640678 GB ] [ VIRT MEM : 33.355228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19927.261105 s ] [ CPU TIME: 1385255.044850 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.697681 GB ] [ VIRT MEM : 18.521229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19928.555949 s ] [ CPU TIME: 1385262.808170 s ] <<<<< .. + +* Energy of state 1 -154.1762973889456 +* S^2 of state 1 1.999999966949328 +* Saved determinants 12927295 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.875137 GB ] [ VIRT MEM : 16.414413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20076.312502 s ] [ CPU TIME: 1387096.221821 s ] <<<<< .. + +* Number of generators 12137349 + +.. >>>>> [ RES MEM : 11.875137 GB ] [ VIRT MEM : 16.414413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20076.339111 s ] [ CPU TIME: 1387098.133542 s ] <<<<< .. + +* Number of selectors 12137349 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1762973889456 + +.. >>>>> [ RES MEM : 14.160549 GB ] [ VIRT MEM : 18.722370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20085.284734 s ] [ CPU TIME: 1387503.696037 s ] <<<<< .. + +* Number of generators 12137349 + +.. >>>>> [ RES MEM : 14.160549 GB ] [ VIRT MEM : 18.722370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20085.310064 s ] [ CPU TIME: 1387503.721250 s ] <<<<< .. + +* Number of selectors 12137349 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 12403514 +* Number of fragmented tasks 6767 +* Number of threads for PT2 72 +* Memory (Gb) 32.14003069411963 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2369217846 0.210E-02 0.3212068137 0.0119915032 799.7815 + 4 -154.2374353164 0.145E-02 0.3235373237 0.0121157774 964.9633 + 5 -154.2369017091 0.122E-02 0.3204495995 0.0120157884 1070.9667 + 6 -154.2361858448 0.117E-02 0.3159519772 0.0119088969 1231.3164 + 7 -154.2369992120 0.128E-02 0.3199306716 0.0120737498 1336.6468 + 8 -154.2371253141 0.113E-02 0.3204195252 0.0121047550 1459.8283 + 9 -154.2369542937 0.995E-03 0.3193186805 0.0120800170 1567.1402 + 11 -154.2375317017 0.861E-03 0.3226053182 0.0121841539 1606.1132 + 12 -154.2376637902 0.771E-03 0.3231269590 0.0122142915 1631.8315 + 13 -154.2376100304 0.705E-03 0.3230599030 0.0121963607 1638.0578 + 14 -154.2376225998 0.652E-03 0.3226558766 0.0122137791 1759.0572 + 15 -154.2376917453 0.610E-03 0.3228175699 0.0122351493 1841.8215 + 17 -154.2378523884 0.551E-03 0.3233860959 0.0122748592 1863.9729 + 19 -154.2377246084 0.518E-03 0.3229692350 0.0122405672 1935.7234 + 20 -154.2378004003 0.497E-03 0.3236564270 0.0122468449 2050.5888 + 21 -154.2377549008 0.475E-03 0.3236069787 0.0122325101 2106.9513 + 24 -154.2376264163 0.460E-03 0.3227660774 0.0122121140 2113.5455 + 25 -154.2374672913 0.434E-03 0.3219334927 0.0121822410 2131.2765 + 27 -154.2372659627 0.429E-03 0.3209476071 0.0121399183 2258.8016 + 28 -154.2372318004 0.407E-03 0.3207723230 0.0121332568 2326.4920 + 29 -154.2372841218 0.396E-03 0.3210602168 0.0121427026 2343.7046 + 30 -154.2372899680 0.387E-03 0.3211562604 0.0121417425 2431.2843 + 31 -154.2371699340 0.394E-03 0.3205039111 0.0121192970 2448.0285 + 32 -154.2372522744 0.390E-03 0.3209554857 0.0121342206 2525.3872 + 34 -154.2371929413 0.386E-03 0.3205547800 0.0121260939 2651.6353 + 39 -154.2374947532 0.363E-03 0.3222393640 0.0121809510 2675.9433 + 41 -154.2376323278 0.370E-03 0.3230023781 0.0122050754 2774.9261 + 43 -154.2376344513 0.354E-03 0.3228784163 0.0122095873 2859.9184 + 47 -154.2377155502 0.335E-03 0.3231639494 0.0122300004 2976.2473 + 54 -154.2376034393 0.309E-03 0.3225690394 0.0122092565 3015.0264 + 60 -154.2377468483 0.271E-03 0.3234409839 0.0122326814 3025.5593 + 61 -154.2377696369 0.267E-03 0.3235795593 0.0122359709 3068.3373 + 62 -154.2377529922 0.257E-03 0.3234968453 0.0122324795 3083.3073 + 65 -154.2377668019 0.247E-03 0.3235994626 0.0122340501 3087.2906 + 67 -154.2378658710 0.245E-03 0.3240738875 0.0122547860 3092.6884 + 69 -154.2378789107 0.238E-03 0.3241384759 0.0122579173 3142.2853 + 71 -154.2378320065 0.228E-03 0.3237913776 0.0122526699 3148.4986 + 73 -154.2378901255 0.226E-03 0.3241770903 0.0122613443 3178.9423 + 74 -154.2378632003 0.225E-03 0.3240535928 0.0122557304 3224.7820 + 77 -154.2378909521 0.215E-03 0.3242192650 0.0122605983 3236.4453 + 78 -154.2378774824 0.213E-03 0.3241307326 0.0122585035 3248.2572 + 79 -154.2379046226 0.212E-03 0.3242882408 0.0122634490 3256.3972 + 80 -154.2379732054 0.209E-03 0.3246541578 0.0122763329 3302.4102 + 82 -154.2380115874 0.208E-03 0.3248577593 0.0122835880 3317.1415 + 85 -154.2379868801 0.205E-03 0.3247307742 0.0122784333 3332.3542 + 86 -154.2380051876 0.202E-03 0.3248665564 0.0122803786 3373.0162 + 89 -154.2380128912 0.195E-03 0.3249632719 0.0122800136 3453.7607 + 96 -154.2379843840 0.195E-03 0.3247580115 0.0122762828 3471.7163 + 97 -154.2380283030 0.197E-03 0.3250119810 0.0122841270 3527.9826 + 104 -154.2379726520 0.190E-03 0.3247834242 0.0122715582 3608.8313 + 113 -154.2379011566 0.180E-03 0.3244077181 0.0122575295 3638.4722 + 114 -154.2378950852 0.179E-03 0.3244111560 0.0122549919 3664.7612 + 115 -154.2379198164 0.180E-03 0.3245399671 0.0122598473 3687.5463 + 120 -154.2379209781 0.175E-03 0.3245773682 0.0122596019 3699.0024 + 122 -154.2379213981 0.173E-03 0.3245486981 0.0122608091 3714.5471 + 123 -154.2379027236 0.172E-03 0.3244407762 0.0122575403 3731.8214 + 124 -154.2378992030 0.171E-03 0.3243869915 0.0122580427 3823.4133 + 131 -154.2379156841 0.172E-03 0.3244428909 0.0122624996 3845.9993 + 134 -154.2379549441 0.170E-03 0.3246430767 0.0122702434 3898.9356 + 136 -154.2379442053 0.168E-03 0.3245599873 0.0122689322 3909.5872 + 138 -154.2379446591 0.164E-03 0.3246286769 0.0122667850 3941.5905 + 141 -154.2379947482 0.166E-03 0.3249168050 0.0122756318 3955.7675 + 146 -154.2380250302 0.164E-03 0.3250909665 0.0122811239 3960.7723 + 147 -154.2380341322 0.163E-03 0.3251437456 0.0122827498 3963.5923 + 148 -154.2380342481 0.162E-03 0.3251383780 0.0122829181 3985.6193 + 151 -154.2380273857 0.162E-03 0.3250740260 0.0122824845 3992.5512 + 152 -154.2380051737 0.163E-03 0.3249466500 0.0122783884 4021.0942 + 153 -154.2380063610 0.162E-03 0.3249597343 0.0122785637 4040.7433 + 155 -154.2379995499 0.160E-03 0.3249156994 0.0122774786 4058.3053 + 156 -154.2380135039 0.160E-03 0.3249673522 0.0122808966 4072.3024 + 158 -154.2379871735 0.159E-03 0.3248470199 0.0122752546 4108.4996 + 159 -154.2380373107 0.163E-03 0.3251230952 0.0122844849 4120.0867 + 161 -154.2380074869 0.162E-03 0.3249766942 0.0122783227 4135.3103 + 163 -154.2380312786 0.161E-03 0.3251247602 0.0122824474 4195.0642 + 165 -154.2380639779 0.161E-03 0.3252807742 0.0122893392 4200.6062 + 169 -154.2380857630 0.158E-03 0.3253633496 0.0122945164 4226.2317 + 171 -154.2380836187 0.156E-03 0.3253455139 0.0122942407 4264.9720 + 174 -154.2380677404 0.154E-03 0.3252470123 0.0122914469 4277.7414 + 175 -154.2381110006 0.151E-03 0.3254702915 0.0122999511 4311.9499 + 181 -154.2381940945 0.153E-03 0.3259504095 0.0123145974 4317.4742 + 185 -154.2381718059 0.150E-03 0.3258942686 0.0123084436 4319.9662 + 186 -154.2381621977 0.150E-03 0.3258508664 0.0123063470 4332.3453 + 188 -154.2382006121 0.151E-03 0.3260349124 0.0123144035 4372.5416 + 192 -154.2382385093 0.153E-03 0.3262314297 0.0123218737 4391.3077 + 193 -154.2382428725 0.152E-03 0.3262558259 0.0123225799 4419.6444 + 195 -154.2382219067 0.150E-03 0.3261191516 0.0123195146 4474.0070 + 203 -154.2382118014 0.145E-03 0.3261118760 0.0123162072 4488.2443 + 210 -154.2382338121 0.140E-03 0.3262073705 0.0123210584 4494.7332 + 215 -154.2382599315 0.140E-03 0.3263346403 0.0123263896 4531.1297 + 216 -154.2382496182 0.139E-03 0.3262840969 0.0123242747 4533.7156 + 217 -154.2382520595 0.139E-03 0.3262984725 0.0123246971 4594.0222 + 218 -154.2382458230 0.138E-03 0.3262579119 0.0123237180 4607.1094 + 221 -154.2382839771 0.139E-03 0.3264177274 0.0123322667 4618.7120 + 227 -154.2382737357 0.135E-03 0.3264028106 0.0123291695 4634.3153 + 229 -154.2382796339 0.135E-03 0.3264454100 0.0123299326 4657.5426 + 230 -154.2382803849 0.134E-03 0.3264476900 0.0123300879 4678.1226 + 239 -154.2382920977 0.131E-03 0.3264538582 0.0123340887 4687.5433 + 241 -154.2382948148 0.130E-03 0.3264626058 0.0123348031 4733.9997 + 248 -154.2382734694 0.128E-03 0.3263182444 0.0123316253 4743.4582 + 250 -154.2382662809 0.127E-03 0.3262586222 0.0123308569 4751.8453 + 251 -154.2382592300 0.127E-03 0.3262064186 0.0123299998 4779.7838 + 257 -154.2382908637 0.127E-03 0.3263743638 0.0123361931 4793.0793 + 258 -154.2382880806 0.126E-03 0.3263541784 0.0123357644 4804.8974 + 259 -154.2382785946 0.127E-03 0.3263105065 0.0123335923 4826.8574 + 260 -154.2382794139 0.126E-03 0.3263047191 0.0123341226 4906.5834 + 275 -154.2382783087 0.121E-03 0.3262843883 0.0123344554 4927.0106 + 276 -154.2382728496 0.121E-03 0.3262537319 0.0123335349 4963.2072 + 287 -154.2382458728 0.118E-03 0.3261259549 0.0123279401 4973.1008 + 290 -154.2382559880 0.117E-03 0.3262041467 0.0123291402 4983.3483 + 292 -154.2382741136 0.117E-03 0.3263009070 0.0123325015 5009.1902 + 294 -154.2382815097 0.117E-03 0.3263395299 0.0123339042 5023.7442 + 299 -154.2382614595 0.115E-03 0.3262198713 0.0123305783 5030.8285 +========== ================= =========== =============== =============== ================= + n_d = 12927295 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.487816 GB ] [ VIRT MEM : 20.732368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25162.136040 s ] [ CPU TIME: 1745510.150723 s ] <<<<< .. + +* Number of generators 12137349 + +.. >>>>> [ RES MEM : 17.487816 GB ] [ VIRT MEM : 20.732368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25162.162945 s ] [ CPU TIME: 1745510.177508 s ] <<<<< .. + +* Number of selectors 12137349 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8932543020868225 + +Summary at N_det = 12927295 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17629739 +# PT2 -0.06196217 0.00011336 +# rPT2 -0.06120745 0.00011198 +# +# E+PT2 -154.23825956 0.00011336 +# E+rPT2 -154.23750484 0.00011198 +# ============ ============================= + + N_det = 12927295 + N_states = 1 + N_sop = 330316 + + * State 1 + < S^2 > = 1.99999996694933 + E = -154.176297388946 + Variance = 0.326200298721384 + PT norm = 0.111042821891548 + PT2 = -6.196217174749125E-002 + rPT2 = -6.120745274380134E-002 + E+PT2 = -154.238259560693 +/- 1.133617467719105E-004 + E+rPT2 = -154.237504841689 +/- 1.119809645596779E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.794347750776 + Vee = 149.128587461421 + Vecp = 0.000000000000000E+000 + T = 154.039643293365 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0652 -154.24576882 + -0.0684 -154.24700622 + -0.0728 -154.24402884 + -0.0779 -154.24503450 + -0.0842 -154.24576632 + -0.0929 -154.24547904 + -0.1075 -154.24499404 + =========== =================== + +* Number of unique beta determinants 1056909 +* Number of unique alpha determinants 2238602 + +.. >>>>> [ RES MEM : 18.374573 GB ] [ VIRT MEM : 25.732807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29084.726922 s ] [ CPU TIME: 2019326.882323 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 25854722 +* Number of threads for diagonalization 72 +* Memory(Gb) 40.90192116424441 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1762973891 2.000000 0.129E-02 + 2 -154.1818337477 2.000000 0.144E-03 + 3 -154.1819587651 2.000000 0.152E-04 + 4 -154.1819811211 2.000000 0.869E-06 + 5 -154.1819836994 2.000000 0.200E-06 + 6 -154.1819841930 2.000000 0.298E-07 + 7 -154.1819842749 2.000000 0.441E-08 + 8 -154.1819842869 2.000000 0.738E-09 + 9 -154.1819842891 2.000000 0.148E-09 + 10 -154.1819842895 2.000000 0.318E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.424454 GB ] [ VIRT MEM : 55.399326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68261.835896 s ] [ CPU TIME: 4748923.585448 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.189735 GB ] [ VIRT MEM : 25.539932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68264.475347 s ] [ CPU TIME: 4748932.478241 s ] <<<<< .. + +* Energy of state 1 -154.1819842894674 +* S^2 of state 1 2.000000005077600 +* Saved determinants 25854722 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.759167 GB ] [ VIRT MEM : 20.874371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68558.599668 s ] [ CPU TIME: 4752351.581793 s ] <<<<< .. + +* Number of generators 24357605 + +.. >>>>> [ RES MEM : 17.759167 GB ] [ VIRT MEM : 20.874371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68558.652706 s ] [ CPU TIME: 4752355.391671 s ] <<<<< .. + +* Number of selectors 24357605 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1819842894674 + +.. >>>>> [ RES MEM : 22.022968 GB ] [ VIRT MEM : 25.174992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68577.094257 s ] [ CPU TIME: 4753126.067939 s ] <<<<< .. + +* Number of generators 24357605 + +.. >>>>> [ RES MEM : 22.022968 GB ] [ VIRT MEM : 25.174992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68577.144889 s ] [ CPU TIME: 4753126.118392 s ] <<<<< .. + +* Number of selectors 24357605 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 24623734 +* Number of fragmented tasks 6827 +* Number of threads for PT2 72 +* Memory (Gb) 33.43415855001658 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2379499678 0.852E-03 0.2983177669 0.0109944901 1254.2419 + 4 -154.2384127872 0.750E-03 0.3015685757 0.0110545693 1573.3710 + 5 -154.2387970551 0.707E-03 0.3032164885 0.0111384379 1681.3976 + 6 -154.2383838228 0.792E-03 0.3006147080 0.0110773519 2003.5210 + 7 -154.2378918857 0.839E-03 0.2984104507 0.0109763123 2088.5856 + 8 -154.2374584824 0.836E-03 0.2960226295 0.0108965331 2332.9729 + 9 -154.2379626820 0.844E-03 0.2982207627 0.0110084478 2577.0453 + 10 -154.2376661830 0.803E-03 0.2966778123 0.0109474611 2588.9310 + 12 -154.2377447482 0.634E-03 0.2973906574 0.0109550640 2778.0342 + 14 -154.2380320832 0.588E-03 0.2996551203 0.0109887090 2897.4368 + 16 -154.2382494366 0.536E-03 0.3006800701 0.0110359424 2909.6826 + 17 -154.2382631910 0.503E-03 0.3007515852 0.0110369887 3077.5443 + 18 -154.2382561397 0.465E-03 0.3006192724 0.0110386764 3150.7341 + 19 -154.2382996246 0.441E-03 0.3008888139 0.0110478085 3262.4889 + 20 -154.2382913166 0.419E-03 0.3008903440 0.0110458799 3314.3650 + 22 -154.2385888047 0.443E-03 0.3022811464 0.0111078657 3419.5805 + 23 -154.2386671246 0.430E-03 0.3027618199 0.0111225948 3473.7950 + 24 -154.2384252579 0.466E-03 0.3012826936 0.0110833640 3575.5418 + 25 -154.2384364844 0.447E-03 0.3013625847 0.0110845739 3628.9489 + 27 -154.2385725643 0.433E-03 0.3022894843 0.0111037958 3711.6091 + 28 -154.2385250031 0.420E-03 0.3020628729 0.0110946097 3873.8775 + 29 -154.2384859275 0.407E-03 0.3019099801 0.0110847052 3929.5038 + 30 -154.2385890297 0.407E-03 0.3024389945 0.0111044159 3981.1414 + 31 -154.2386801747 0.404E-03 0.3029526888 0.0111204197 4168.9419 + 32 -154.2387691367 0.391E-03 0.3035173165 0.0111333963 4184.2901 + 33 -154.2388336012 0.384E-03 0.3037792431 0.0111483184 4202.0090 + 34 -154.2387231208 0.391E-03 0.3031620833 0.0111278564 4316.9219 + 37 -154.2388207490 0.376E-03 0.3037798370 0.0111437004 4396.9943 + 38 -154.2387955966 0.362E-03 0.3037047346 0.0111374867 4402.8649 + 39 -154.2388269014 0.354E-03 0.3039625201 0.0111414268 4407.2084 + 40 -154.2387145459 0.358E-03 0.3032844554 0.0111228428 4483.1030 + 41 -154.2387184181 0.349E-03 0.3032776154 0.0111245034 4586.5799 + 43 -154.2387740061 0.338E-03 0.3036583076 0.0111320958 4763.5200 + 45 -154.2388613642 0.332E-03 0.3041699220 0.0111469838 4764.8709 + 48 -154.2388201808 0.316E-03 0.3038720571 0.0111425915 4838.3920 + 50 -154.2388826962 0.298E-03 0.3041836923 0.0111549611 4887.1463 + 51 -154.2388922570 0.292E-03 0.3042478715 0.0111557404 4931.2570 + 53 -154.2388015734 0.289E-03 0.3037556734 0.0111385959 5000.1154 + 54 -154.2387869156 0.284E-03 0.3037072364 0.0111349765 5004.6871 + 55 -154.2387445006 0.284E-03 0.3034944133 0.0111264644 5027.3109 + 58 -154.2387582937 0.278E-03 0.3035246738 0.0111299481 5083.2981 + 60 -154.2388284224 0.274E-03 0.3038832663 0.0111443017 5127.3502 + 61 -154.2388030212 0.270E-03 0.3037605934 0.0111388352 5146.1296 + 62 -154.2388608162 0.265E-03 0.3040165790 0.0111518402 5159.6291 + 63 -154.2388885752 0.262E-03 0.3041589736 0.0111571535 5172.2669 + 65 -154.2389349166 0.267E-03 0.3044687915 0.0111636696 5241.3169 + 67 -154.2387907934 0.274E-03 0.3036437709 0.0111377882 5248.6242 + 70 -154.2387474273 0.269E-03 0.3033984006 0.0111300881 5266.9589 + 71 -154.2388363902 0.280E-03 0.3039137989 0.0111462090 5288.4618 + 72 -154.2388243987 0.279E-03 0.3038419907 0.0111442034 5295.2150 + 73 -154.2388060414 0.276E-03 0.3037555943 0.0111404871 5370.9661 + 75 -154.2388601662 0.271E-03 0.3041611966 0.0111473520 5378.5316 + 76 -154.2388585611 0.260E-03 0.3040608104 0.0111505471 5469.1959 + 78 -154.2388485120 0.253E-03 0.3039837803 0.0111493800 5481.6522 + 80 -154.2388719698 0.252E-03 0.3040697962 0.0111550889 5551.9073 + 84 -154.2388708798 0.255E-03 0.3040723913 0.0111544604 5625.9919 + 86 -154.2388705953 0.249E-03 0.3040669597 0.0111545146 5629.9321 + 87 -154.2388802200 0.247E-03 0.3041318947 0.0111557321 5668.6465 + 89 -154.2388904475 0.240E-03 0.3041455258 0.0111590754 5798.6909 + 95 -154.2388553415 0.237E-03 0.3038823512 0.0111549079 5813.2181 + 96 -154.2388808042 0.235E-03 0.3040077598 0.0111600290 5846.9314 + 97 -154.2388661087 0.233E-03 0.3039441821 0.0111567309 5857.4011 + 98 -154.2388429476 0.230E-03 0.3038115239 0.0111526571 5859.2199 + 100 -154.2388312261 0.227E-03 0.3037932692 0.0111490148 5910.6441 + 103 -154.2388229411 0.225E-03 0.3037750984 0.0111466450 5912.6635 + 104 -154.2387975276 0.220E-03 0.3036274200 0.0111423872 5976.6617 + 105 -154.2388157292 0.219E-03 0.3037054276 0.0111464585 6030.7421 + 109 -154.2388236756 0.214E-03 0.3037426385 0.0111478709 6063.0468 + 111 -154.2388416127 0.212E-03 0.3038762123 0.0111502998 6095.9122 + 113 -154.2388494029 0.208E-03 0.3039124359 0.0111519303 6099.3373 + 114 -154.2388516820 0.206E-03 0.3039478186 0.0111517052 6154.9796 + 115 -154.2388413281 0.205E-03 0.3038748088 0.0111501841 6242.9600 + 120 -154.2388368559 0.195E-03 0.3038571695 0.0111490649 6302.6431 + 124 -154.2388022932 0.190E-03 0.3036452527 0.0111432052 6306.3657 + 125 -154.2388011941 0.189E-03 0.3036178488 0.0111437030 6334.5241 + 126 -154.2388081813 0.187E-03 0.3036505195 0.0111451999 6401.6119 + 128 -154.2388504470 0.183E-03 0.3038625783 0.0111537396 6426.3570 + 129 -154.2388487570 0.182E-03 0.3038212124 0.0111544532 6481.8099 + 131 -154.2387868500 0.185E-03 0.3034591203 0.0111434964 6520.0842 + 135 -154.2388394204 0.191E-03 0.3037692082 0.0111528465 6553.1359 + 138 -154.2388510788 0.185E-03 0.3038045856 0.0111559241 6562.4259 + 139 -154.2388345398 0.185E-03 0.3036967898 0.0111532940 6569.9558 + 142 -154.2388561654 0.183E-03 0.3038147905 0.0111574665 6665.0719 + 144 -154.2388680139 0.182E-03 0.3039205450 0.0111582288 6677.5709 + 146 -154.2388511096 0.180E-03 0.3037800009 0.0111564233 6694.4717 + 148 -154.2388114394 0.180E-03 0.3035364113 0.0111496185 6745.5269 + 149 -154.2388101229 0.179E-03 0.3035481505 0.0111487732 6755.7457 + 151 -154.2388008492 0.177E-03 0.3035199771 0.0111463510 6789.5899 + 152 -154.2388032292 0.176E-03 0.3035241497 0.0111471541 6799.2249 + 153 -154.2387948122 0.175E-03 0.3034701160 0.0111458737 6823.0863 + 154 -154.2388217334 0.176E-03 0.3036002341 0.0111514026 6834.0712 + 155 -154.2388264637 0.175E-03 0.3036268173 0.0111522458 6846.5431 + 156 -154.2388314503 0.174E-03 0.3036405305 0.0111535614 6949.0941 + 160 -154.2388192004 0.170E-03 0.3035874203 0.0111509231 6952.0177 + 162 -154.2388247351 0.168E-03 0.3036430303 0.0111512908 6991.0312 + 165 -154.2388271874 0.168E-03 0.3036582257 0.0111519260 7007.9729 + 167 -154.2388234564 0.166E-03 0.3035994778 0.0111524773 7009.4270 + 168 -154.2388141519 0.165E-03 0.3035653253 0.0111502503 7047.4259 + 169 -154.2388076866 0.164E-03 0.3035179263 0.0111492248 7065.8551 + 170 -154.2388012138 0.163E-03 0.3034677375 0.0111483553 7102.2992 + 172 -154.2388195271 0.162E-03 0.3035799625 0.0111512909 7192.5301 + 174 -154.2387652777 0.154E-03 0.3032651672 0.0111413555 7208.4374 + 175 -154.2387539504 0.154E-03 0.3031992911 0.0111393108 7247.1550 + 177 -154.2387356388 0.153E-03 0.3030961407 0.0111360157 7249.2721 + 181 -154.2387321158 0.150E-03 0.3030952139 0.0111347625 7274.5039 + 182 -154.2387170738 0.150E-03 0.3029928690 0.0111324873 7304.1609 + 186 -154.2386842055 0.149E-03 0.3027599233 0.0111277873 7365.3670 + 189 -154.2386727192 0.147E-03 0.3027028960 0.0111254712 7395.9971 + 190 -154.2386647994 0.146E-03 0.3026434189 0.0111245970 7442.2319 + 193 -154.2386825887 0.145E-03 0.3027836602 0.0111268852 7449.9670 + 195 -154.2386742454 0.144E-03 0.3027574114 0.0111248164 7451.8157 + 196 -154.2386759468 0.144E-03 0.3027596433 0.0111253729 7479.6806 + 198 -154.2386803737 0.142E-03 0.3027565779 0.0111270033 7505.9128 + 201 -154.2386755812 0.140E-03 0.3026897977 0.0111274756 7523.3759 + 203 -154.2386619691 0.139E-03 0.3026090802 0.0111250896 7590.7209 + 207 -154.2386842947 0.137E-03 0.3027275639 0.0111295619 7605.4392 + 208 -154.2386855763 0.137E-03 0.3027196685 0.0111301666 7627.4071 + 213 -154.2386747002 0.134E-03 0.3026467162 0.0111282840 7633.9789 + 216 -154.2386924725 0.133E-03 0.3027521974 0.0111313189 7659.6079 + 218 -154.2386970460 0.132E-03 0.3027748849 0.0111322216 7751.6184 + 222 -154.2386667767 0.131E-03 0.3026224765 0.0111262496 7790.3548 + 224 -154.2386619314 0.129E-03 0.3025776397 0.0111261478 7803.0172 + 228 -154.2386458468 0.127E-03 0.3025063763 0.0111225911 7822.7154 + 229 -154.2386436596 0.126E-03 0.3025056328 0.0111218289 7834.0082 + 232 -154.2386240976 0.126E-03 0.3023868973 0.0111184996 7842.2769 + 234 -154.2386530449 0.125E-03 0.3025650334 0.0111233196 7859.5701 + 235 -154.2386584622 0.125E-03 0.3025916179 0.0111244067 7905.2569 + 241 -154.2386550732 0.123E-03 0.3025864076 0.0111233117 7949.2319 + 242 -154.2386528802 0.122E-03 0.3025729225 0.0111229107 7969.0910 + 244 -154.2386530313 0.121E-03 0.3025970269 0.0111221144 7981.0579 + 248 -154.2386541674 0.120E-03 0.3025953834 0.0111226051 7988.1693 + 251 -154.2386604062 0.119E-03 0.3026025057 0.0111244567 8025.2899 + 253 -154.2386611045 0.118E-03 0.3026177018 0.0111242157 8050.0660 + 254 -154.2386615749 0.118E-03 0.3026145464 0.0111244277 8052.7541 + 255 -154.2386561678 0.117E-03 0.3025939374 0.0111232598 8064.5814 + 257 -154.2386476116 0.117E-03 0.3025408371 0.0111218990 8072.7298 + 258 -154.2386718705 0.119E-03 0.3026633257 0.0111267713 8120.1560 + 259 -154.2386793603 0.118E-03 0.3027269048 0.0111274322 8126.7888 + 263 -154.2386858168 0.117E-03 0.3027514382 0.0111289316 8188.8610 + 266 -154.2386706040 0.116E-03 0.3026389279 0.0111268497 8211.5910 + 268 -154.2386770320 0.116E-03 0.3026865381 0.0111277237 8222.4122 + 271 -154.2386916204 0.117E-03 0.3027442231 0.0111309481 8234.0948 + 272 -154.2386818755 0.117E-03 0.3026892928 0.0111291294 8281.4711 + 277 -154.2386870106 0.115E-03 0.3027473052 0.0111290429 8373.7056 + 287 -154.2387002896 0.113E-03 0.3028166045 0.0111315090 8375.0351 + 288 -154.2386891749 0.113E-03 0.3027515063 0.0111295251 8441.7212 +========== ================= =========== =============== =============== ================= + n_d = 25854722 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.513805 GB ] [ VIRT MEM : 27.793209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77111.965023 s ] [ CPU TIME: 5355140.775628 s ] <<<<< .. + +* Number of generators 24357605 + +.. >>>>> [ RES MEM : 24.513805 GB ] [ VIRT MEM : 27.793209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77112.017671 s ] [ CPU TIME: 5355140.828093 s ] <<<<< .. + +* Number of selectors 24357605 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9022682072395541 + +Summary at N_det = 25854722 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18198429 +# PT2 -0.05671955 0.00011026 +# rPT2 -0.05609507 0.00010905 +# +# E+PT2 -154.23870384 0.00011026 +# E+rPT2 -154.23807936 0.00010905 +# ============ ============================= + + N_det = 25854722 + N_states = 1 + N_sop = 606518 + + * State 1 + < S^2 > = 2.00000000507760 + E = -154.181984289467 + Variance = 0.302828211369314 + PT norm = 0.105510841173051 + PT2 = -5.671955380844246E-002 + rPT2 = -5.609507329552231E-002 + E+PT2 = -154.238703843276 +/- 1.102642463389500E-004 + E+rPT2 = -154.238079362763 +/- 1.090502404364520E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.795426906990 + Vee = 149.113224201632 + Vecp = 0.000000000000000E+000 + T = 154.050398808846 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0612 -154.24438324 + -0.0652 -154.24493063 + -0.0684 -154.24575723 + -0.0728 -154.24445705 + -0.0779 -154.24498137 + -0.0842 -154.24551928 + -0.0929 -154.24537193 + =========== =================== + +* Number of unique beta determinants 1661098 +* Number of unique alpha determinants 3763306 + +.. >>>>> [ RES MEM : 30.359852 GB ] [ VIRT MEM : 40.739780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93085.945935 s ] [ CPU TIME: 6465853.379485 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 51709642 +* Number of threads for diagonalization 72 +* Memory(Gb) 79.69501484557986 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1819842897 2.000000 0.167E-02 + 2 -154.1893116045 2.000000 0.239E-03 + 3 -154.1895128157 2.000000 0.222E-04 + 4 -154.1895490201 2.000000 0.142E-05 + 5 -154.1895531297 2.000000 0.312E-06 + 6 -154.1895539127 2.000000 0.479E-07 + 7 -154.1895540511 2.000000 0.841E-08 + 8 -154.1895540745 2.000000 0.159E-08 + 9 -154.1895540792 2.000000 0.322E-09 + 10 -154.1895540801 2.000000 0.688E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 80.450214 GB ] [ VIRT MEM : 100.069046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251587.468116 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.980297 GB ] [ VIRT MEM : 40.351254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251592.726949 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1895540801152 +* S^2 of state 1 1.999999956928343 +* Saved determinants 51709642 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.123932 GB ] [ VIRT MEM : 32.411190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252189.982183 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48900737 + +.. >>>>> [ RES MEM : 29.123932 GB ] [ VIRT MEM : 32.411190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252190.092224 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48900737 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1895540801152 + +.. >>>>> [ RES MEM : 37.974342 GB ] [ VIRT MEM : 41.325096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252232.505563 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48900737 + +.. >>>>> [ RES MEM : 37.974342 GB ] [ VIRT MEM : 41.325096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252232.610478 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48900737 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 49170165 +* Number of fragmented tasks 6980 +* Number of threads for PT2 72 +* Memory (Gb) 36.02519842233509 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2383150303 0.134E-02 0.2647991743 0.0094211629 2025.5772 + 4 -154.2386945178 0.979E-03 0.2674428329 0.0094744744 2550.5660 + 5 -154.2393354161 0.981E-03 0.2715078571 0.0095731018 2958.8408 + 6 -154.2402413565 0.124E-02 0.2772738298 0.0097142407 3388.6442 + 7 -154.2407080488 0.114E-02 0.2798941630 0.0097944004 3530.8866 + 8 -154.2407907359 0.982E-03 0.2801886521 0.0098158050 3952.7412 + 9 -154.2403684252 0.974E-03 0.2772950399 0.0097533363 4260.1404 + 10 -154.2403264006 0.877E-03 0.2770323298 0.0097464583 4336.6193 + 11 -154.2401332577 0.815E-03 0.2759462862 0.0097097663 4460.5722 + 12 -154.2400572877 0.736E-03 0.2755078373 0.0096965172 4682.6474 + 14 -154.2395566449 0.717E-03 0.2727300738 0.0096073661 4950.2448 + 15 -154.2394855594 0.671E-03 0.2721393307 0.0095994890 5087.6760 + 16 -154.2397520661 0.682E-03 0.2734262346 0.0096535189 5093.3347 + 17 -154.2397872209 0.641E-03 0.2736359685 0.0096605818 5118.0659 + 18 -154.2395650874 0.644E-03 0.2722582634 0.0096260555 5258.4043 + 19 -154.2396502441 0.612E-03 0.2729943597 0.0096327551 5673.9378 + 20 -154.2397802144 0.595E-03 0.2737500337 0.0096561925 5806.5932 + 21 -154.2398089927 0.566E-03 0.2738580155 0.0096643185 5883.3807 + 22 -154.2397844732 0.564E-03 0.2738097523 0.0096558561 5894.1412 + 23 -154.2400072978 0.584E-03 0.2752084031 0.0096902972 5960.3197 + 24 -154.2399682553 0.560E-03 0.2750530755 0.0096814412 6127.5105 + 25 -154.2397934383 0.552E-03 0.2740506544 0.0096507209 6324.1254 + 27 -154.2396441662 0.528E-03 0.2733011779 0.0096213085 6433.7728 + 28 -154.2397281413 0.514E-03 0.2736593516 0.0096395560 6764.9029 + 29 -154.2396909363 0.497E-03 0.2734134115 0.0096339968 6981.5625 + 30 -154.2398082940 0.497E-03 0.2741617418 0.0096519337 7040.4114 + 32 -154.2398520139 0.461E-03 0.2744224920 0.0096598276 7309.7197 + 34 -154.2397300459 0.443E-03 0.2735761253 0.0096425977 7484.4602 + 35 -154.2396768081 0.433E-03 0.2732255964 0.0096347069 7525.3520 + 36 -154.2396848079 0.424E-03 0.2732310998 0.0096384650 7589.0292 + 37 -154.2396649370 0.413E-03 0.2731294466 0.0096342860 7789.8073 + 40 -154.2396422855 0.392E-03 0.2729691180 0.0096322133 7983.2881 + 42 -154.2397511899 0.372E-03 0.2736952216 0.0096473855 8061.0182 + 43 -154.2398238146 0.375E-03 0.2741288096 0.0096593289 8220.3872 + 44 -154.2398601770 0.368E-03 0.2743658227 0.0096646329 8262.2890 + 45 -154.2399195162 0.369E-03 0.2747100655 0.0096745089 8270.5488 + 46 -154.2398362836 0.371E-03 0.2741718769 0.0096616751 8454.7053 + 48 -154.2397315655 0.360E-03 0.2736116655 0.0096425594 8720.3614 + 53 -154.2396601920 0.339E-03 0.2733673892 0.0096258843 8757.7856 + 54 -154.2395938556 0.335E-03 0.2729388293 0.0096153969 8860.7029 + 55 -154.2395715796 0.330E-03 0.2727180965 0.0096140021 8916.3545 + 58 -154.2395512921 0.314E-03 0.2726426555 0.0096089179 9044.7997 + 60 -154.2395441493 0.304E-03 0.2726139621 0.0096073958 9082.8534 + 61 -154.2395686580 0.298E-03 0.2727537236 0.0096123917 9089.2234 + 63 -154.2396646000 0.301E-03 0.2733448632 0.0096280240 9166.7243 + 65 -154.2395832231 0.301E-03 0.2728307062 0.0096153400 9207.8669 + 68 -154.2396958340 0.300E-03 0.2735579002 0.0096328581 9291.9139 + 70 -154.2396374481 0.295E-03 0.2732202761 0.0096224033 9363.0935 + 71 -154.2395935463 0.292E-03 0.2729548926 0.0096150732 9392.9236 + 73 -154.2395913864 0.284E-03 0.2729132167 0.0096154349 9447.9273 + 74 -154.2396332554 0.283E-03 0.2730968569 0.0096246930 9494.8800 + 75 -154.2395638651 0.286E-03 0.2726944718 0.0096121655 9540.4103 + 76 -154.2396557852 0.297E-03 0.2732674483 0.0096270665 9588.6391 + 77 -154.2396330013 0.294E-03 0.2730847534 0.0096245109 9629.5432 + 78 -154.2396049476 0.292E-03 0.2729486971 0.0096186220 9761.9733 + 80 -154.2396547251 0.288E-03 0.2732444064 0.0096271944 9783.4836 + 81 -154.2396382597 0.285E-03 0.2731584644 0.0096240920 9795.6463 + 82 -154.2396773321 0.284E-03 0.2733619908 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0.116E-03 0.2730635787 0.0096109120 16013.0364 + 389 -154.2395847543 0.115E-03 0.2730634572 0.0096109638 16019.1564 + 392 -154.2395703967 0.115E-03 0.2729891024 0.0096081798 16106.6736 + 397 -154.2395509916 0.114E-03 0.2728897054 0.0096044026 16136.9502 + 399 -154.2395394220 0.113E-03 0.2728250721 0.0096022753 16155.1472 + 401 -154.2395423536 0.113E-03 0.2728436349 0.0096028070 16167.2460 + 403 -154.2395521187 0.113E-03 0.2728957957 0.0096046833 16179.2842 + 404 -154.2395481029 0.113E-03 0.2728686753 0.0096040873 16228.9388 + 405 -154.2395551348 0.113E-03 0.2729142269 0.0096052006 16236.9442 + 406 -154.2395642909 0.113E-03 0.2729573394 0.0096070946 16298.2175 + 414 -154.2395479903 0.111E-03 0.2728360320 0.0096050118 16330.0815 + 421 -154.2395483923 0.110E-03 0.2728402137 0.0096050254 16363.3155 + 423 -154.2395459942 0.109E-03 0.2728215503 0.0096046864 16432.8142 + 430 -154.2395365674 0.108E-03 0.2727488601 0.0096035442 16501.4235 + 440 -154.2395227877 0.107E-03 0.2726594094 0.0096012910 16558.1535 + 442 -154.2395199560 0.106E-03 0.2726558699 0.0096004344 16566.9829 + 444 -154.2395201397 0.106E-03 0.2726624530 0.0096003157 16605.1515 + 450 -154.2395194969 0.105E-03 0.2726525373 0.0096002695 16612.0035 + 452 -154.2395286124 0.104E-03 0.2727050735 0.0096018770 16649.9897 + 455 -154.2395317436 0.104E-03 0.2727410038 0.0096018921 16691.7083 + 460 -154.2395108244 0.103E-03 0.2726141321 0.0095984076 16693.0102 + 461 -154.2395106190 0.103E-03 0.2726114534 0.0095984270 16705.0327 + 462 -154.2395016921 0.103E-03 0.2725586577 0.0095968929 16723.8593 + 463 -154.2395025409 0.103E-03 0.2725579388 0.0095972233 16731.6204 + 466 -154.2394856973 0.102E-03 0.2724637548 0.0095941191 16745.5403 + 467 -154.2394841175 0.102E-03 0.2724566744 0.0095937775 16793.9352 + 473 -154.2394737090 0.101E-03 0.2724058576 0.0095917233 16833.6022 + 479 -154.2394633024 0.101E-03 0.2723514217 0.0095897501 16869.5357 + 481 -154.2394860000 0.102E-03 0.2724756119 0.0095939668 16886.2466 + 482 -154.2394816828 0.102E-03 0.2724508913 0.0095931750 16904.6733 + 487 -154.2394679809 0.101E-03 0.2723677325 0.0095908709 16959.8725 + 489 -154.2394744666 0.101E-03 0.2724105877 0.0095918472 16973.4770 + 490 -154.2394729588 0.100E-03 0.2724036125 0.0095915644 16984.2161 + 495 -154.2394521909 0.995E-04 0.2723078517 0.0095870978 16989.1929 + 496 -154.2394572508 0.995E-04 0.2723409875 0.0095878897 17117.9161 + 507 -154.2394713838 0.982E-04 0.2724406181 0.0095899148 17119.1420 +========== ================= =========== =============== =============== ================= + n_d = 51709642 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 38.937714 GB ] [ VIRT MEM : 42.626606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269557.270502 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48900737 + +.. >>>>> [ RES MEM : 38.937714 GB ] [ VIRT MEM : 42.626606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269557.371469 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48900737 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9139922205314683 + +Summary at N_det = 51709642 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18955408 +# PT2 -0.04991914 0.00009687 +# rPT2 -0.04944494 0.00009595 +# +# E+PT2 -154.23947322 0.00009687 +# E+rPT2 -154.23899902 0.00009595 +# ============ ============================= + + N_det = 51709642 + N_states = 1 + N_sop = 1226308 + + * State 1 + < S^2 > = 1.99999995692834 + E = -154.189554080115 + Variance = 0.272447616535573 + PT norm = 9.793054981729740E-002 + PT2 = -4.991914116545527E-002 + rPT2 = -4.944494473398817E-002 + E+PT2 = -154.239473221281 +/- 9.686976814133359E-005 + E+rPT2 = -154.238999024849 +/- 9.594957405751684E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.798724327976 + Vee = 149.094272298037 + Vecp = 0.000000000000000E+000 + T = 154.065078342779 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0561 -154.24583688 + -0.0612 -154.24528569 + -0.0652 -154.24529039 + -0.0684 -154.24563786 + -0.0728 -154.24493064 + -0.0779 -154.24515113 + -0.0842 -154.24547859 + =========== =================== + +* Number of unique beta determinants 2637782 +* Number of unique alpha determinants 6503365 diff --git a/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.scf.out new file mode 100644 index 0000000..fbe01ba --- /dev/null +++ b/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.scf.out @@ -0,0 +1,375 @@ +Date: 01/03/2021 09:00:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.33:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077088 s ] [ CPU TIME: 0.058523 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093276 s ] [ CPU TIME: 0.059354 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107061 s ] [ CPU TIME: 0.060027 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121105 s ] [ CPU TIME: 0.060926 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121606 s ] [ CPU TIME: 0.061290 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156506 s ] [ CPU TIME: 1.371792 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160679 s ] [ CPU TIME: 1.578504 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164346 s ] [ CPU TIME: 1.761816 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167321 s ] [ CPU TIME: 1.929610 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170819 s ] [ CPU TIME: 2.138138 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186294 s ] [ CPU TIME: 3.080584 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202028 s ] [ CPU TIME: 4.039040 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204672 s ] [ CPU TIME: 4.200658 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206865 s ] [ CPU TIME: 4.333905 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212668 s ] [ CPU TIME: 4.694612 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218920 s ] [ CPU TIME: 5.080307 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220059 s ] [ CPU TIME: 5.151733 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337474 s ] [ CPU TIME: 12.633884 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338025 s ] [ CPU TIME: 12.669978 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338563 s ] [ CPU TIME: 12.705130 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.349391 s ] [ CPU TIME: 13.406901 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.351873 s ] [ CPU TIME: 13.570975 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352544 s ] [ CPU TIME: 13.614935 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 244.073244094849 MB + Number of AO integrals : 21361963 + cpu time : 430.017521000000 s + wall time : 7.33464384078979 s ( x 58.6282756646703 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.296089 GB ] [ VIRT MEM : 5.515297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.769752 s ] [ CPU TIME: 449.515852 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.779709 s ] [ CPU TIME: 450.217441 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.780687 s ] [ CPU TIME: 450.287370 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.013828 s ] [ CPU TIME: 465.761794 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.014111 s ] [ CPU TIME: 465.783088 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310268 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.130154 s ] [ CPU TIME: 473.998670 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310291 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.136368 s ] [ CPU TIME: 474.438592 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.139839 s ] [ CPU TIME: 474.684295 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.140466 s ] [ CPU TIME: 474.728579 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.141080 s ] [ CPU TIME: 474.772120 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.649128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.141472 s ] [ CPU TIME: 474.799520 s ] <<<<< .. + + Energy of the guess = -142.345869903411 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.8548816750 -9.5090117716 0.7650104565 0.0000000000 1 + 2 -152.9000390760 -1.0451574010 0.3246789443 0.0000000000 2 + 3 -153.6312306077 -0.7311915317 0.0674788481 0.0000000000 3 + 4 -153.6591448596 -0.0279142519 0.0293009171 0.0000000000 4 + 5 -153.6637942039 -0.0046493443 0.0070710440 0.0000000000 5 + 6 -153.6641050760 -0.0003108721 0.0011266532 0.0000000000 6 + 7 -153.6641094266 -0.0000043506 0.0002153044 0.0000000000 7 + 8 -153.6641097633 -0.0000003367 0.0000993708 0.0000000000 8 + 9 -153.6641098098 -0.0000000465 0.0000165471 0.0000000000 9 + 10 -153.6641098108 -0.0000000010 0.0000041010 0.0000000000 10 + 11 -153.6641098109 -0.0000000001 0.0000012556 0.0000000000 11 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.315205 GB ] [ VIRT MEM : 5.649357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.573121 s ] [ CPU TIME: 764.070332 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2601640011 + 2 -11.2593068210 + 3 -11.2593065221 + 4 -11.2582545074 + 5 -1.2183347890 + 6 -0.9219099298 + 7 -0.9219098111 + 8 -0.7302572414 + 9 -0.7178903286 + 10 -0.6422463826 + 11 -0.5679123370 + 12 -0.5293157561 + 13 -0.5293156660 + 14 -0.0906670363 + 15 -0.0906668304 + 16 0.0389384682 + 17 0.0441903292 + 18 0.0441903383 + 19 0.0581729096 + 20 0.1253032879 + 21 0.1269445710 + 22 0.1344444601 + 23 0.1344444653 + 24 0.1470500391 + 25 0.1591054064 + 26 0.1591054980 + 27 0.1618357786 + 28 0.1624779407 + 29 0.1695545779 + 30 0.1695546030 + 31 0.1834978577 + 32 0.1924750765 + 33 0.2647639164 + 34 0.2647639257 + 35 0.3293832918 + 36 0.3373078708 + 37 0.3518928897 + 38 0.3518929278 + 39 0.3766096947 + 40 0.3878352807 + 41 0.4033905356 + 42 0.4251602827 + 43 0.4251603602 + 44 0.4254483771 + 45 0.4389991004 + 46 0.4674718606 + 47 0.4674719161 + 48 0.4902682078 + 49 0.5268103841 + 50 0.5363858619 + 51 0.5686897512 + 52 0.5686897617 + 53 0.5753804884 + 54 0.6072030907 + 55 0.6072031015 + 56 0.6442100759 + 57 0.6528453312 + 58 0.6590566572 + 59 0.6590567102 + 60 0.6824133707 + 61 0.6824134233 + 62 0.7059876061 + 63 0.7116690078 + 64 0.7163878439 + 65 0.7289348029 + 66 0.7781440702 + 67 0.7781441253 + 68 0.8520611168 + 69 0.8577656254 + 70 0.8853097909 + 71 0.8853098768 + 72 0.9033719988 + 73 0.9473956540 + 74 1.0422480733 + 75 1.0424365318 + 76 1.0424365709 + 77 1.1108631230 + 78 1.1108632070 + 79 1.1136565112 + 80 1.1136565688 + 81 1.1397043253 + 82 1.2108989044 + 83 1.2983066429 + 84 1.3094421249 + 85 1.3758188990 + 86 1.4152324271 + 87 1.4893264885 + 88 1.5053800191 + 89 1.5171816436 + 90 1.5171816902 + 91 1.5904715627 + 92 1.6467391522 + 93 1.6557193776 + 94 1.6557194437 + 95 1.7342749205 + 96 1.7345131615 + 97 1.7508570352 + 98 1.7678738490 + 99 1.7678739494 + 100 1.8871304128 + 101 1.8871305199 + 102 1.9212867020 + 103 1.9212867417 + 104 1.9525216023 + 105 2.0485976715 + 106 2.0554439830 + 107 2.0554440243 + 108 2.1372462420 + 109 2.2636615410 + 110 2.2905612719 + 111 2.2905613905 + 112 2.3101858851 + 113 2.3266602424 + 114 2.3525246749 + 115 2.3525248324 + 116 2.3950240114 + 117 2.6420188208 + 118 2.7439165381 + 119 2.7572330440 + 120 2.7572331057 + 121 2.7798655003 + 122 2.8410342674 + 123 2.8410344233 + 124 3.0385533833 + 125 3.4668562169 + 126 3.6866333024 + 127 3.6866334719 + 128 4.4534440988 +======== ================ + + +.. >>>>> [ RES MEM : 0.315567 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.581078 s ] [ CPU TIME: 764.615061 s ] <<<<< .. + +* SCF energy -153.6641098108791 + +.. >>>>> [ RES MEM : 0.315666 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.759924 s ] [ CPU TIME: 776.042355 s ] <<<<< .. + +Wall time: 0:00:22 + diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..0e7afa7 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.cis.out @@ -0,0 +1,436 @@ +Date: 15/03/2021 05:15:46 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.226:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037088 s ] [ CPU TIME: 0.028618 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041148 s ] [ CPU TIME: 0.029163 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191205 s ] [ CPU TIME: 9.030185 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207877 s ] [ CPU TIME: 10.193628 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208491 s ] [ CPU TIME: 10.237827 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212000 s ] [ CPU TIME: 10.481852 s ] <<<<< .. + +* mo_num 276 + Read mo_coef +* N_int 5 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.403673 s ] [ CPU TIME: 16.207205 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025093 GB ] [ VIRT MEM : 4.930679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.404280 s ] [ CPU TIME: 16.249071 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.416959 s ] [ CPU TIME: 17.064014 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.032673 GB ] [ VIRT MEM : 4.938137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.419317 s ] [ CPU TIME: 17.227000 s ] <<<<< .. + + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038174 GB ] [ VIRT MEM : 4.976791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.457960 s ] [ CPU TIME: 19.873485 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047668 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.518669 s ] [ CPU TIME: 23.961515 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047726 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.546709 s ] [ CPU TIME: 25.876795 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047741 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.554034 s ] [ CPU TIME: 26.258400 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047859 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.561673 s ] [ CPU TIME: 26.653920 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.567344 s ] [ CPU TIME: 27.032856 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.048107 GB ] [ VIRT MEM : 4.983097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.568000 s ] [ CPU TIME: 27.078815 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049591 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.796518 s ] [ CPU TIME: 41.066787 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049759 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.799665 s ] [ CPU TIME: 41.268829 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049782 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.802516 s ] [ CPU TIME: 41.453653 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.049786 GB ] [ VIRT MEM : 5.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.805054 s ] [ CPU TIME: 41.620881 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7867.01345300000 s + wall time : 125.620419025421 s ( x 62.6252763207866 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.378021 GB ] [ VIRT MEM : 12.853275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.191416 s ] [ CPU TIME: 7894.174400 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 21.25000 % in 136.930716037750 s 13362.4805107117 MB + 41.87500 % in 246.932252168655 s 13382.5132789612 MB + 65.31250 % in 341.154186010361 s 13382.5212707520 MB + 86.25000 % in 429.414591073990 s 13382.5273551941 MB + Molecular integrals provided: + Size of MO map 13382.5284805298 MB + Number of MO integrals: 730632651 + cpu time : 31953.3202910000 s + wall time : 480.263677835464 s ( x 66.5328688503215 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.453981 s ] [ CPU TIME: 39943.688485 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.962166 GB ] [ VIRT MEM : 32.011414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.484968 s ] [ CPU TIME: 39943.689320 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.565916 s ] [ CPU TIME: 39949.185702 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963326 GB ] [ VIRT MEM : 32.077633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.577426 s ] [ CPU TIME: 39949.989998 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.604515 s ] [ CPU TIME: 39951.880997 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.633008 s ] [ CPU TIME: 39953.870217 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.783694 s ] [ CPU TIME: 39964.155846 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963654 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.785468 s ] [ CPU TIME: 39964.279957 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.786895 s ] [ CPU TIME: 39964.369692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.787179 s ] [ CPU TIME: 39964.390753 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.787470 s ] [ CPU TIME: 39964.410978 s ] <<<<< .. + +* Energy of state 1 -153.6293115421595 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 23.963860 GB ] [ VIRT MEM : 32.081543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.788629 s ] [ CPU TIME: 39964.490595 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 24.022205 GB ] [ VIRT MEM : 32.145981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.840644 s ] [ CPU TIME: 39968.101778 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 24.022709 GB ] [ VIRT MEM : 32.155678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.842914 s ] [ CPU TIME: 39968.260302 s ] <<<<< .. + +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.862567 s ] [ CPU TIME: 39969.630215 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.864187 s ] [ CPU TIME: 39969.743163 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 24.034431 GB ] [ VIRT MEM : 32.172840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.865066 s ] [ CPU TIME: 39969.804158 s ] <<<<< .. + +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.034908 GB ] [ VIRT MEM : 32.180309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.874174 s ] [ CPU TIME: 39970.404770 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 2621 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.885599 s ] [ CPU TIME: 39971.198306 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.035160 GB ] [ VIRT MEM : 32.187778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 625.885904 s ] [ CPU TIME: 39971.219384 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.6716773942 0.000000 0.166E-02 -153.6293122214 0.000000 0.185E-01 -153.6825729412 2.000000 0.223E-02 + 2 -153.6738377251 0.000000 0.163E-03 -153.6407298239 0.000000 0.982E-03 -152.2577782108 0.000195 0.126E+04 + 3 -153.6742411620 0.000000 0.624E-04 -153.6418959893 0.000000 0.111E-03 -152.9536906845 0.000193 0.111E+03 + 4 -153.6743904643 0.000000 0.410E-04 -153.6421292504 0.000000 0.473E-04 -153.0991089622 0.000212 0.120E+01 + 5 -153.6744663969 0.000000 0.178E-04 -153.6422139893 0.000001 0.208E-04 -153.2351767681 0.080445 0.399E+02 + 6 -153.6744984555 0.000000 0.830E-05 -153.6422570470 0.000000 0.919E-05 -153.4673368457 0.392461 0.232E+02 + 7 -153.6745168618 0.000000 0.312E-05 -153.6422782610 0.000000 0.425E-05 -153.5203090770 0.018021 0.249E+00 + 8 -153.6745255916 0.000000 0.194E-05 -153.6422887599 0.000000 0.230E-05 -153.5251952205 0.000700 0.241E-02 + 9 -153.6745296860 0.000000 0.707E-06 -153.6422945046 0.000000 0.146E-05 -153.5263714562 0.000224 0.167E-02 + 10 -153.6745315427 0.000000 0.370E-06 -153.6422975529 0.000000 0.800E-06 -153.5275339282 0.000554 0.332E-02 + 11 -153.6745321046 0.000000 0.130E-06 -153.6422993855 0.000000 0.377E-06 -153.5294295193 0.000977 0.238E-02 + 12 -153.6745323534 0.000000 0.408E-07 -153.6423002561 0.000000 0.171E-06 -153.5306264971 0.000423 0.778E-03 + 13 -153.6745324444 0.000000 0.167E-07 -153.6423006217 0.000000 0.781E-07 -153.5312324499 0.000170 0.399E-03 + 14 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03 + 1 -153.6745324863 0.000000 0.730E-08 -153.6423007626 0.000000 0.340E-07 -153.5317199944 0.000086 0.168E-03 + 2 -153.6745324968 0.000000 0.282E-08 -153.6423008006 0.000000 0.121E-07 -153.5318971133 0.000061 0.387E-03 + 3 -153.6745325038 0.000000 0.178E-08 -153.6423008278 0.000000 0.778E-08 -153.5320490604 0.000081 0.589E-03 + 4 -153.6745325076 0.000000 0.839E-09 -153.6423008409 0.000000 0.743E-08 -153.5322277226 0.000179 0.146E-01 + 5 -153.6745325092 0.000000 0.416E-09 -153.6423008470 0.000000 0.157E-08 -153.5323438892 0.000145 0.270E-02 + 6 -153.6745325098 0.000000 0.177E-09 -153.6423008496 0.000000 0.775E-09 -153.5324163451 0.000049 0.491E-04 + 7 -153.6745325100 0.000000 0.720E-10 -153.6423008509 0.000000 0.292E-09 -153.5324598904 0.000029 0.405E-04 + 8 -153.6745325101 0.000000 0.269E-10 -153.6423008514 0.000000 0.181E-09 -153.5325003589 0.000039 0.745E-04 + 9 -153.6745325102 0.000000 0.108E-10 -153.6423008518 0.000000 0.107E-09 -153.5325322119 0.000018 0.680E-04 + 10 -153.6745325102 0.000000 0.451E-11 -153.6423008519 0.000000 0.588E-10 -153.5325639658 0.000008 0.274E-04 + 11 -153.6745325102 0.000000 0.161E-11 -153.6423008520 0.000000 0.416E-10 -153.5325906988 0.000012 0.182E-04 + 12 -153.6745325102 0.000000 0.475E-12 -153.6423008521 0.000000 0.382E-10 -153.5326160208 0.000009 0.143E-04 + 13 -153.6745325102 0.000000 0.127E-12 -153.6423008521 0.000000 0.174E-10 -153.5326349960 0.000007 0.119E-04 + 14 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05 + 1 -153.6745325102 0.000000 0.224E-12 -153.6423008521 0.000000 0.132E-10 -153.5326469152 0.000003 0.861E-05 + 2 -153.6745325102 0.000000 0.134E-12 -153.6423008521 0.000000 0.127E-11 -153.5326510375 0.000002 0.110E-04 + 3 -153.6745325102 0.000000 0.507E-13 -153.6423008521 0.000000 0.774E-12 -153.5326542295 0.000002 0.464E-05 + 4 -153.6745325102 0.000000 0.273E-12 -153.6423008521 0.000000 0.425E-12 -153.5326563150 0.000002 0.465E-05 + 5 -153.6745325102 0.000000 0.120E-12 -153.6423008521 0.000000 0.997E-13 -153.5326576552 0.000001 0.221E-05 + 6 -153.6745325102 0.000000 0.815E-14 -153.6423008521 0.000000 0.770E-13 -153.5326584561 0.000001 0.447E-06 + 7 -153.6745325102 0.000000 0.468E-14 -153.6423008521 0.000000 0.543E-13 -153.5326589565 0.000001 0.337E-06 + 8 -153.6745325102 0.000000 0.251E-14 -153.6423008521 0.000000 0.200E-13 -153.5326593489 0.000001 0.323E-06 + 9 -153.6745325102 0.000000 0.154E-14 -153.6423008521 0.000000 0.144E-13 -153.5326596592 0.000001 0.556E-06 + 10 -153.6745325102 0.000000 0.891E-15 -153.6423008521 0.000000 0.762E-14 -153.5326599569 0.000000 0.552E-06 + 11 -153.6745325102 0.000000 0.101E-14 -153.6423008521 0.000000 0.498E-14 -153.5326602833 0.000000 0.348E-06 + 12 -153.6745325102 0.000000 0.306E-15 -153.6423008521 0.000000 0.262E-14 -153.5326605289 0.000000 0.291E-06 + 13 -153.6745325102 0.000000 0.857E-16 -153.6423008521 0.000000 0.136E-14 -153.5326606706 0.000000 0.194E-06 + 14 -153.6745325102 0.000000 0.448E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06 + 1 -153.6745325102 0.000000 0.447E-16 -153.6423008521 0.000000 0.813E-15 -153.5326607828 0.000000 0.155E-06 + 2 -153.6745325102 0.000000 0.158E-16 -153.6423008521 0.000000 0.356E-15 -153.5326608324 0.000000 0.304E-05 + 3 -153.6745325102 0.000000 0.105E-16 -153.6423008521 0.000000 0.258E-15 -153.5326608644 0.000000 0.113E-06 + 4 -153.6745325102 0.000000 0.667E-17 -153.6423008521 0.000000 0.225E-15 -153.5326608973 0.000000 0.910E-07 + 5 -153.6745325102 0.000000 0.355E-17 -153.6423008521 0.000000 0.116E-15 -153.5326609190 0.000000 0.508E-07 + 6 -153.6745325102 0.000000 0.206E-17 -153.6423008521 0.000000 0.975E-16 -153.5326609289 0.000000 0.393E-07 + 7 -153.6745325102 0.000000 0.183E-17 -153.6423008521 0.000000 0.567E-16 -153.5326609357 0.000000 0.325E-07 + 8 -153.6745325102 0.000000 0.482E-18 -153.6423008521 0.000000 0.415E-16 -153.5326609403 0.000000 0.249E-07 + 9 -153.6745325102 0.000000 0.281E-18 -153.6423008521 0.000000 0.194E-16 -153.5326609441 0.000000 0.149E-07 + 10 -153.6745325102 0.000000 0.202E-18 -153.6423008521 0.000000 0.109E-16 -153.5326609479 0.000000 0.670E-08 + 11 -153.6745325102 0.000000 0.235E-18 -153.6423008521 0.000000 0.602E-17 -153.5326609511 0.000000 0.505E-08 + 12 -153.6745325102 0.000000 0.380E-19 -153.6423008521 0.000000 0.289E-17 -153.5326609539 0.000000 0.558E-08 + 13 -153.6745325102 0.000000 0.118E-18 -153.6423008521 0.000000 0.216E-17 -153.5326609560 0.000000 0.377E-08 + 14 -153.6745325102 0.000000 0.796E-19 -153.6423008521 0.000000 0.237E-17 -153.5326609576 0.000000 0.140E-08 + 1 -153.6745325102 0.000000 0.546E-19 -153.6423008521 0.000000 0.229E-17 -153.5326609576 0.000000 0.140E-08 + 2 -153.6745325102 0.000000 0.261E-19 -153.6423008521 0.000000 0.106E-17 -153.5326609584 0.000000 0.182E-07 + 3 -153.6745325102 0.000000 0.708E-20 -153.6423008521 0.000000 0.546E-18 -153.5326609593 0.000000 0.667E-06 + 4 -153.6745325102 0.000000 0.221E-19 -153.6423008521 0.000000 0.474E-18 -153.5326609593 0.000000 0.566E-08 + 5 -153.6745325102 0.000000 0.865E-20 -153.6423008521 0.000000 0.356E-18 -153.5326609597 0.000000 0.136E-08 + 6 -153.6745325102 0.000000 0.621E-20 -153.6423008521 0.000000 0.125E-18 -153.5326609601 0.000000 0.544E-09 + 7 -153.6745325102 0.000000 0.678E-21 -153.6423008521 0.000000 0.751E-19 -153.5326609604 0.000000 0.119E-08 + 8 -153.6745325102 0.000000 0.216E-20 -153.6423008521 0.000000 0.420E-19 -153.5326609607 0.000000 0.869E-09 + 9 -153.6745325102 0.000000 0.969E-21 -153.6423008521 0.000000 0.249E-19 -153.5326609609 0.000000 0.384E-09 + 10 -153.6745325102 0.000000 0.174E-20 -153.6423008521 0.000000 0.194E-19 -153.5326609611 0.000000 0.705E-09 + 11 -153.6745325102 0.000000 0.397E-21 -153.6423008521 0.000000 0.114E-19 -153.5326609613 0.000000 0.755E-09 + 12 -153.6745325102 0.000000 0.540E-21 -153.6423008521 0.000000 0.356E-20 -153.5326609614 0.000000 0.520E-09 + 13 -153.6745325102 0.000000 0.337E-20 -153.6423008521 0.000000 0.258E-20 -153.5326609615 0.000000 0.316E-09 + 14 -153.6745325102 0.000000 0.117E-19 -153.6423008521 0.000000 0.147E-19 -153.5326609616 0.000000 0.247E-09 + 1 -153.6745325102 0.000000 0.125E-21 -153.6423008521 0.000000 0.344E-20 -153.5326609616 0.000000 0.247E-09 + 2 -153.6745325102 0.000000 0.191E-21 -153.6423008521 0.000000 0.137E-20 -153.5326609616 0.000000 0.956E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.050159 GB ] [ VIRT MEM : 32.343060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.470473 s ] [ CPU TIME: 43529.607687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.047909 GB ] [ VIRT MEM : 32.340706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.471244 s ] [ CPU TIME: 43529.664072 s ] <<<<< .. + +* Energy of state 1 -153.6745325101697 +* S^2 of state 1 0.6363643651719612E-22 +* Energy of state 2 -153.6423008521252 +* S^2 of state 2 0.1341561182357661E-19 +* Energy of state 3 -153.5326609615944 +* S^2 of state 3 0.7355566848187490E-09 + N_det = 5241 + ****************************** + Energies of the states: + 1 -153.674532510170 + 2 -153.642300852125 + 3 -153.532660961594 + ****************************** + Excitation energies + 2 3.223165804450900E-002 + 3 0.141871548575295 +* Saved determinants 5241 +Wall time: 0:11:20 + diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..f7483b3 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.fci.out @@ -0,0 +1,3494 @@ +Date: 07/03/2021 09:21:33 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.226:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010731 s ] [ CPU TIME: 0.871437 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012852 s ] [ CPU TIME: 0.996893 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029324 s ] [ CPU TIME: 1.976642 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038314 s ] [ CPU TIME: 2.506272 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034512 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065303 s ] [ CPU TIME: 4.092917 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034569 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069007 s ] [ CPU TIME: 4.322755 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034599 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076571 s ] [ CPU TIME: 4.686456 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083027 s ] [ CPU TIME: 4.994256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034985 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087452 s ] [ CPU TIME: 5.276089 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034985 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088475 s ] [ CPU TIME: 5.344057 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036461 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236844 s ] [ CPU TIME: 13.964001 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240322 s ] [ CPU TIME: 14.190683 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244313 s ] [ CPU TIME: 14.450693 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246907 s ] [ CPU TIME: 14.620170 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7858.76588900000 s + wall time : 124.972547769547 s ( x 62.8839375467629 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.375095 GB ] [ VIRT MEM : 12.871365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.233967 s ] [ CPU TIME: 7866.703175 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 7.187500 % in 52.6145820617676 s 7020.76345825195 MB + 7.500000 % in 107.808668851852 s 7553.02173995972 MB + 60.93750 % in 164.429688930511 s 7473.02292251587 MB + 91.56250 % in 205.023200988770 s 7470.42505645752 MB + Molecular integrals provided: + Size of MO map 7441.33552932739 MB + Number of MO integrals: 388544829 + cpu time : 14421.3293010000 s + wall time : 220.552431106567 s ( x 65.3873059963317 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.627800 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.629619 s ] [ CPU TIME: 22286.446659 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.627800 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.631326 s ] [ CPU TIME: 22286.556138 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.627888 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.674559 s ] [ CPU TIME: 22288.451491 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.627888 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.675164 s ] [ CPU TIME: 22288.494295 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.635380 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.785100 s ] [ CPU TIME: 22292.714876 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.635460 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.807590 s ] [ CPU TIME: 22294.262762 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.635460 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.808250 s ] [ CPU TIME: 22294.309776 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.635708 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.810253 s ] [ CPU TIME: 22294.451507 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.812768 s ] [ CPU TIME: 22294.623179 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.813380 s ] [ CPU TIME: 22294.667191 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.814755 s ] [ CPU TIME: 22294.764851 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.815365 s ] [ CPU TIME: 22294.808444 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.639137 GB ] [ VIRT MEM : 22.139656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.849812 s ] [ CPU TIME: 22297.220553 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.639137 GB ] [ VIRT MEM : 22.139656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.851335 s ] [ CPU TIME: 22297.329023 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.641624 GB ] [ VIRT MEM : 22.205875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.891545 s ] [ CPU TIME: 22299.447594 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.641624 GB ] [ VIRT MEM : 22.205875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.892200 s ] [ CPU TIME: 22299.494048 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 15.642010 GB ] [ VIRT MEM : 22.209785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.922440 s ] [ CPU TIME: 22301.608304 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.642010 GB ] [ VIRT MEM : 22.209785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.924068 s ] [ CPU TIME: 22301.722572 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.700940 s ] [ CPU TIME: 24492.262564 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.701571 s ] [ CPU TIME: 24492.307863 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.702742 s ] [ CPU TIME: 24492.389705 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.703899 s ] [ CPU TIME: 24492.470960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.704184 s ] [ CPU TIME: 24492.491256 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.704836 s ] [ CPU TIME: 24492.537076 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.716253 s ] [ CPU TIME: 24493.342910 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.716866 s ] [ CPU TIME: 24493.386600 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.718844 s ] [ CPU TIME: 24493.526315 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.729696 s ] [ CPU TIME: 24494.284572 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.731455 s ] [ CPU TIME: 24494.408836 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.732448 s ] [ CPU TIME: 24494.479044 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.733453 s ] [ CPU TIME: 24494.550000 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.734091 s ] [ CPU TIME: 24494.595326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.734390 s ] [ CPU TIME: 24494.616395 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.6597218772 0.000000 0.632E-22 -153.6394590448 0.000000 0.489E-21 -153.5132024812 0.000000 0.183E-10 + 2 -153.6597218772 0.000000 0.695E-22 -153.6394590448 0.000000 0.766E-22 -153.5132024812 0.000000 0.465E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.841183 GB ] [ VIRT MEM : 24.416489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.579509 s ] [ CPU TIME: 24554.468248 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.841183 GB ] [ VIRT MEM : 24.416489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.581213 s ] [ CPU TIME: 24554.588920 s ] <<<<< .. + +* Energy of state 1 -153.6597218772249 +* S^2 of state 1 0.1769837996086312E-23 +* Energy of state 2 -153.6394590447983 +* S^2 of state 2 0.1176914121541930E-24 +* Energy of state 3 -153.5132024812179 +* S^2 of state 3 0.5503101321158594E-10 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.915159 s ] [ CPU TIME: 24568.865378 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 2.137952 1.000000 2.384436 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.916139 s ] [ CPU TIME: 24568.934842 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.919439 s ] [ CPU TIME: 24569.168912 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.920408 s ] [ CPU TIME: 24569.237044 s ] <<<<< .. + +* Number of generators 1228 + +.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.920717 s ] [ CPU TIME: 24569.259081 s ] <<<<< .. + +* Number of selectors 1228 +* Number of comb teeth 10 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6597218772249 +* PT2 Energy denominator -153.6394590447983 +* PT2 Energy denominator -153.5132024812179 + +.. >>>>> [ RES MEM : 17.854313 GB ] [ VIRT MEM : 24.439842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.953199 s ] [ CPU TIME: 24571.549507 s ] <<<<< .. + +* Number of generators 693 + +.. >>>>> [ RES MEM : 17.854313 GB ] [ VIRT MEM : 24.439842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.953478 s ] [ CPU TIME: 24571.569869 s ] <<<<< .. + +* Number of selectors 693 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 693 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508509535714984 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.890369 GB ] [ VIRT MEM : 24.499550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.010825 s ] [ CPU TIME: 24574.952919 s ] <<<<< .. + + 3 -154.2954996373 0.179 2.3238158893 0.2837480838 72.8814 + 16 -154.4094830754 0.349E-01 2.4532304987 0.3668760027 75.3410 + 316 -154.4297024108 0.496E-02 2.4780851242 0.3789158738 77.4732 + 328 -154.4303614518 0.481E-02 2.4789500309 0.3794557968 79.5990 + 365 -154.4299220156 0.460E-02 2.4782054800 0.3792223494 80.9391 + 385 -154.4289318454 0.449E-02 2.4771427036 0.3780766280 84.0627 + 387 -154.4287760338 0.447E-02 2.4770197216 0.3778292414 85.2261 + 395 -154.4299029318 0.441E-02 2.4782549896 0.3791141907 87.2341 + 397 -154.4294802299 0.443E-02 2.4776442682 0.3787791030 88.4581 + 424 -154.4295469287 0.430E-02 2.4774696733 0.3790286401 89.4783 + 455 -154.4302470999 0.405E-02 2.4785906451 0.3793290065 90.5460 + 457 -154.4298771305 0.407E-02 2.4780560582 0.3790363060 91.9742 + 459 -154.4299548607 0.406E-02 2.4781591948 0.3791000858 93.8661 + 465 -154.4299735709 0.401E-02 2.4782551945 0.3790151593 95.3162 + 477 -154.4302147527 0.393E-02 2.4786428006 0.3791178227 96.3422 + 493 -154.4305686102 0.385E-02 2.4790012021 0.3795187945 97.4522 + 521 -154.4306389301 0.375E-02 2.4790914049 0.3796090189 98.8527 + 530 -154.4296985010 0.374E-02 2.4779250548 0.3786366562 99.8841 + 535 -154.4297754254 0.371E-02 2.4780570624 0.3786585611 101.3455 + 549 -154.4301512819 0.367E-02 2.4784785727 0.3791614584 103.2320 + 591 -154.4303649181 0.353E-02 2.4786576529 0.3793686678 104.3102 + 603 -154.4307102172 0.347E-02 2.4791167227 0.3796533465 107.3552 + 615 -154.4308829066 0.341E-02 2.4794005435 0.3797205208 108.3904 + 642 -154.4308928602 0.331E-02 2.4795118916 0.3795604841 109.5883 + 674 -154.4313889027 0.320E-02 2.4801354403 0.3799895219 110.7497 + 676 -154.4315819832 0.320E-02 2.4803424542 0.3802177784 111.8580 + 679 -154.4315812008 0.319E-02 2.4803656797 0.3801837600 113.4519 + 692 -154.4309336579 0.00 2.4802529464 0.3787535509 113.9022 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.163799 GB ] [ VIRT MEM : 24.714321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.976368 s ] [ CPU TIME: 32743.022393 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 18.163799 GB ] [ VIRT MEM : 24.714321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.987319 s ] [ CPU TIME: 32743.798588 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508012774214148 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.170898 GB ] [ VIRT MEM : 24.719536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.161046 s ] [ CPU TIME: 33329.821681 s ] <<<<< .. + +* Number of generators 539 + +.. >>>>> [ RES MEM : 18.170898 GB ] [ VIRT MEM : 24.719536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.161335 s ] [ CPU TIME: 33329.842450 s ] <<<<< .. + +* Number of selectors 539 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 539 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508398984745145 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1094287249 0.125 2.1921301063 0.2530983551 88.1102 + 538 -154.1974198123 0.00 2.3208008937 0.3130358364 88.1219 +========== ================= =========== =============== =============== ================= + n_d = 9077 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 2.137952 1.000000 2.384436 + +.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.323626 s ] [ CPU TIME: 39645.016701 s ] <<<<< .. + +* Number of generators 1228 + +.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.323917 s ] [ CPU TIME: 39645.038392 s ] <<<<< .. + +* Number of selectors 1228 +* Number of comb teeth 10 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.126874 1.043798 0.8501745 + # Total weight 2.409203 1.043798 2.027186 +* Correlation ratio 0.3495899267041391E-01 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.65972188 -153.63945904 -153.51320248 +# Excit. (au) 0.00000000 0.02026283 0.14651940 +# Excit. (eV) 0.00000000 0.55137997 3.98699740 +# PT2 -0.77121178 0.00000000 -0.71834118 ************** -0.68421733 0.00000000 +# rPT2 -0.55935434 0.00000000 -0.54895574 ************** -0.52109570 0.00000000 +# +# E+PT2 -154.43093366 0.00000000 -154.35780022 ************** -154.19741981 0.00000000 +# E+rPT2 -154.21907622 0.00000000 -154.18841479 ************** -154.03429818 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.07313344 ************** 0.23351385 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.99006294 ************** 6.35423787 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 5241 + N_states = 3 + N_sop = 2621 + + * State 1 + < S^2 > = 1.769837996086312E-024 + E = -153.659721877225 + Variance = 2.48025294640995 + PT norm = 0.615429566173573 + PT2 = -0.771211780721110 + rPT2 = -0.559354338711347 + E+PT2 = -154.430933657946 +/- 0.000000000000000E+000 + E+rPT2 = -154.219076215936 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.176914121541930E-025 + E = -153.639459044798 + Variance = 2.42127609654830 + PT norm = 0.555481196745241 + PT2 = -0.718341176861456 + rPT2 = -0.548955743892086 + E+PT2 = -154.357800221660 +/- 3.402823466385289E+038 + E+rPT2 = -154.188414788690 +/- 2.600434929102300E+038 + + * State 3 + < S^2 > = 5.503101321158594E-011 + E = -153.513202481218 + Variance = 2.32080089365735 + PT norm = 0.559496055793604 + PT2 = -0.684217331089036 + rPT2 = -0.521095702109438 + E+PT2 = -154.197419812307 +/- 0.000000000000000E+000 + E+rPT2 = -154.034298183327 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.026283242651061E-002 0.551379970234138 + Delta E = 0.146519396006909 3.98699740038887 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.313343628616464E-002 1.99006294252465 + Delta E = 0.233513845638983 6.35423787491953 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.066142724577503E-002 0.834340258373392 + Delta E = 0.184778032608818 5.02806833591910 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.340598 s ] [ CPU TIME: 39646.213086 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.303774097567 + Vee = 149.756923613725 + Vecp = 0.000000000000000E+000 + T = 153.437308999573 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.214672740442 + Vee = 149.713986147432 + Vecp = 0.000000000000000E+000 + T = 153.411407941166 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -550.097646468070 + Vee = 144.652734240138 + Vecp = 0.000000000000000E+000 + T = 152.481890139670 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.408757 s ] [ CPU TIME: 39650.899871 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.411992 s ] [ CPU TIME: 39651.115242 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.415032 s ] [ CPU TIME: 39651.323923 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.444986 s ] [ CPU TIME: 39653.403805 s ] <<<<< .. + +* Number of unique alpha determinants 4208 +* Number of unique beta determinants 4208 + +.. >>>>> [ RES MEM : 18.186237 GB ] [ VIRT MEM : 24.732414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.895053 s ] [ CPU TIME: 39685.684909 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 14322 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3832319751381874E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.6597219551 0.000000 0.159E+00 -153.6394638403 0.000003 0.824E-01 -153.5132125479 0.000008 0.121E+00 + 2 -153.7813095238 0.001204 0.797E-02 -153.7241979463 0.000014 0.112E-01 -153.6210486899 0.000302 0.360E-01 + 3 -153.7888196174 0.000332 0.329E-03 -153.7297516244 0.000001 0.544E-03 -153.6303241470 0.000047 0.172E-02 + 4 -153.7891730817 0.000105 0.158E-04 -153.7303954578 0.000001 0.625E-04 -153.6317619704 0.000014 0.310E-03 + 5 -153.7891899405 0.000016 0.199E-05 -153.7304427736 0.000000 0.198E-05 -153.6318547242 0.000075 0.266E-03 + 6 -153.7891921049 0.000000 0.202E-06 -153.7304448322 0.000000 0.103E-06 -153.6318624298 0.000027 0.418E-02 + 7 -153.7891923481 0.000000 0.132E-07 -153.7304449105 0.000000 0.306E-08 -153.6318616931 0.000011 0.138E-02 + 8 -153.7891923591 0.000000 0.526E-09 -153.7304449133 0.000000 0.891E-10 -153.6318618382 0.000001 0.318E-04 + 9 -153.7891923596 0.000000 0.223E-10 -153.7304449134 0.000000 0.380E-11 -153.6318619896 0.000000 0.805E-05 + 10 -153.7891923596 0.000000 0.484E-12 -153.7304449134 0.000000 0.157E-12 -153.6318620110 0.000000 0.337E-06 + 11 -153.7891923596 0.000000 0.132E-13 -153.7304449134 0.000000 0.677E-14 -153.6318620185 0.000000 0.308E-08 + 12 -153.7891923596 0.000000 0.435E-15 -153.7304449134 0.000000 0.447E-15 -153.6318620193 0.000000 0.106E-09 + 13 -153.7891923596 0.000000 0.180E-16 -153.7304449134 0.000000 0.261E-16 -153.6318620193 0.000000 0.161E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.222275 GB ] [ VIRT MEM : 24.752457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.496682 s ] [ CPU TIME: 40087.924555 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.213367 GB ] [ VIRT MEM : 24.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.498418 s ] [ CPU TIME: 40088.050133 s ] <<<<< .. + +* Energy of state 1 -153.7891923595943 +* S^2 of state 1 0.2548212637167921E-09 +* Energy of state 2 -153.7304449133610 +* S^2 of state 2 0.4682075818979647E-12 +* Energy of state 3 -153.6318620193390 +* S^2 of state 3 0.2678902304453258E-10 +* Saved determinants 14322 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.126874 1.043798 0.8501745 + # Total weight 2.431571 1.043798 1.811171 + +.. >>>>> [ RES MEM : 18.214191 GB ] [ VIRT MEM : 24.739826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.273812 s ] [ CPU TIME: 40120.774228 s ] <<<<< .. + +* Number of generators 11064 + +.. >>>>> [ RES MEM : 18.214191 GB ] [ VIRT MEM : 24.739826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.274145 s ] [ CPU TIME: 40120.797773 s ] <<<<< .. + +* Number of selectors 11064 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.7891923595943 +* PT2 Energy denominator -153.7304449133610 +* PT2 Energy denominator -153.6318620193390 + +.. >>>>> [ RES MEM : 18.228996 GB ] [ VIRT MEM : 24.755203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.301202 s ] [ CPU TIME: 40122.712814 s ] <<<<< .. + +* Number of generators 4477 + +.. >>>>> [ RES MEM : 18.228996 GB ] [ VIRT MEM : 24.755203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.301492 s ] [ CPU TIME: 40122.734362 s ] <<<<< .. + +* Number of selectors 4477 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 4477 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4732012889906764 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3487014056 0.105E-02 2.2353247038 0.1826854893 307.8050 + 73 -154.3491743297 0.451E-04 2.2370346656 0.1828185073 310.3272 + 113 -154.3491947847 0.257E-04 2.2371607495 0.1828220481 312.9403 + 120 -154.3491969011 0.251E-04 2.2371495980 0.1828234703 319.0128 + 123 -154.3491682856 0.221E-04 2.2370239911 0.1828160080 327.0458 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.581318 GB ] [ VIRT MEM : 24.987694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 922.493574 s ] [ CPU TIME: 63564.369205 s ] <<<<< .. + +* Number of generators 2175 + +.. >>>>> [ RES MEM : 18.581318 GB ] [ VIRT MEM : 24.987694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 922.493839 s ] [ CPU TIME: 63564.390072 s ] <<<<< .. + +* Number of selectors 2175 +* Number of comb teeth 39 +* pt2_n_tasks_max 1 +* Number of tasks 2175 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4730358580127358 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3099078553 0.455E-03 2.2397504426 0.1978819546 734.3343 + 1099 -154.3101915546 0.00 2.2408417923 0.1979689563 734.3616 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.719635 GB ] [ VIRT MEM : 25.123627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1656.921546 s ] [ CPU TIME: 116247.081205 s ] <<<<< .. + +* Number of generators 4417 + +.. >>>>> [ RES MEM : 18.719635 GB ] [ VIRT MEM : 25.123627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1656.921840 s ] [ CPU TIME: 116247.102852 s ] <<<<< .. + +* Number of selectors 4417 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 +* Number of tasks 4417 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4731972202286124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1434586373 0.923E-03 2.1446457250 0.1561064321 323.2936 + 136 -154.1437284621 0.145E-04 2.1453808627 0.1561768803 329.0904 + 141 -154.1437294025 0.137E-04 2.1453664427 0.1561779252 336.8439 + 154 -154.1437348460 0.125E-04 2.1453715414 0.1561798336 347.6523 +========== ================= =========== =============== =============== ================= + n_d = 24806 + Using pt2-matching weight in selection + # PT2 weight 1.126874 1.043798 0.8501745 + # Total weight 2.431571 1.043798 1.811171 + +.. >>>>> [ RES MEM : 18.711208 GB ] [ VIRT MEM : 25.114250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2004.630583 s ] [ CPU TIME: 141158.748176 s ] <<<<< .. + +* Number of generators 11064 + +.. >>>>> [ RES MEM : 18.711208 GB ] [ VIRT MEM : 25.114250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2004.630889 s ] [ CPU TIME: 141158.770855 s ] <<<<< .. + +* Number of selectors 11064 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.193761 1.210038 0.6922828 + # Total weight 2.575899 1.210038 1.474806 +* Correlation ratio 0.2402809299155305 + +Summary at N_det = 14322 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.78919236 -153.73044491 -153.63186202 +# Excit. (au) 0.00000000 0.05874745 0.15733034 +# Excit. (eV) 0.00000000 1.59860006 4.28117829 +# PT2 -0.55997593 0.00002206 -0.57974664 0.00000000 -0.51187318 0.00001225 +# rPT2 -0.47342606 0.00001865 -0.48394129 0.00000000 -0.44272798 0.00001060 +# +# E+PT2 -154.34916829 0.00002206 -154.31019155 0.00000000 -154.14373520 0.00001225 +# E+rPT2 -154.26261842 0.00001865 -154.21438620 0.00000000 -154.07459000 0.00001060 +# Excit. (au) 0.00000000 0.00003120 0.03897673 0.00002206 0.20543309 0.00002523 +# Excit. (eV) 0.00000000 0.00084891 1.06061129 0.00060027 5.59012122 0.00068664 +# ============ ============================= ============================= ============================= + + N_det = 14322 + N_states = 3 + N_sop = 4109 + + * State 1 + < S^2 > = 2.548212637167921E-010 + E = -153.789192359594 + Variance = 2.23702399106208 + PT norm = 0.427569886699314 + PT2 = -0.559975926035783 + rPT2 = -0.473426063092369 + E+PT2 = -154.349168285630 +/- 2.205963420911278E-005 + E+rPT2 = -154.262618422687 +/- 1.865009778332979E-005 + + * State 2 + < S^2 > = 4.682075818979647E-013 + E = -153.730444913361 + Variance = 2.24084179227544 + PT norm = 0.444937025078731 + PT2 = -0.579746641276347 + rPT2 = -0.483941289325015 + E+PT2 = -154.310191554637 +/- 0.000000000000000E+000 + E+rPT2 = -154.214386202686 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.678902304453258E-011 + E = -153.631862019339 + Variance = 2.14537292267971 + PT norm = 0.395195977016183 + PT2 = -0.511873179179357 + rPT2 = -0.442727984440738 + E+PT2 = -154.143735198518 +/- 1.225184213895233E-005 + E+rPT2 = -154.074590003780 +/- 1.059683061449065E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.874744623329775E-002 1.59860006111818 + Delta E = 0.157330340255299 4.28117829239890 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.897673099273424E-002 1.06061128682485 + Delta E = 0.205433087111726 5.59012121664555 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.823222000067062E-002 1.31246606932908 + Delta E = 0.188028418906924 5.11651588671433 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.598974352833 + Vee = 149.721033123037 + Vecp = 0.000000000000000E+000 + T = 153.638929263157 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207809581036 + Vee = 149.516502569043 + Vecp = 0.000000000000000E+000 + T = 153.511042491587 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.941449028581 + Vee = 145.672819640648 + Vecp = 0.000000000000000E+000 + T = 153.186947761549 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5594 -154.50251635 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5490 -154.40770690 0.09480946 2.57989769 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5211 -154.30221328 0.20030308 5.45052645 + =========== =================== =================== =================== + +* Number of unique alpha determinants 8325 +* Number of unique beta determinants 8325 + +.. >>>>> [ RES MEM : 18.830963 GB ] [ VIRT MEM : 25.226189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2005.944834 s ] [ CPU TIME: 141242.017357 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 39130 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9001149982213974E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7891928175 0.000000 0.381E-01 -153.7304451510 0.000000 0.390E-01 -153.6318642061 0.000002 0.208E-01 + 2 -153.8614913976 0.000011 0.212E-02 -153.8043824673 0.000021 0.153E-02 -153.6755223786 0.000016 0.185E-02 + 3 -153.8626883703 0.000002 0.245E-03 -153.8053394133 0.000001 0.172E-03 -153.6763683310 0.000001 0.275E-03 + 4 -153.8628275380 0.000000 0.631E-05 -153.8054272470 0.000000 0.967E-05 -153.6764925801 0.000004 0.254E-04 + 5 -153.8628356031 0.000000 0.364E-06 -153.8054363688 0.000000 0.120E-05 -153.6765092265 0.000003 0.807E-04 + 6 -153.8628360432 0.000000 0.140E-07 -153.8054374732 0.000000 0.700E-07 -153.6765096878 0.000006 0.806E-04 + 7 -153.8628360629 0.000000 0.954E-09 -153.8054375533 0.000000 0.355E-08 -153.6765097668 0.000001 0.151E-04 + 8 -153.8628360638 0.000000 0.338E-10 -153.8054375577 0.000000 0.178E-09 -153.6765098156 0.000000 0.209E-05 + 9 -153.8628360638 0.000000 0.223E-11 -153.8054375579 0.000000 0.707E-11 -153.6765098198 0.000000 0.198E-06 + 10 -153.8628360638 0.000000 0.829E-13 -153.8054375579 0.000000 0.263E-12 -153.6765098203 0.000000 0.138E-07 + 11 -153.8628360638 0.000000 0.549E-14 -153.8054375579 0.000000 0.980E-14 -153.6765098204 0.000000 0.860E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.889462 GB ] [ VIRT MEM : 25.284134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2018.805556 s ] [ CPU TIME: 142074.253270 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.868546 GB ] [ VIRT MEM : 25.257759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2018.808643 s ] [ CPU TIME: 142074.469512 s ] <<<<< .. + +* Energy of state 1 -153.8628360637983 +* S^2 of state 1 0.1047563795166350E-10 +* Energy of state 2 -153.8054375579422 +* S^2 of state 2 0.4310979738893176E-11 +* Energy of state 3 -153.6765098204197 +* S^2 of state 3 0.8744059488498903E-10 +* Saved determinants 39130 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.193761 1.210038 0.6922828 + # Total weight 2.562503 1.210038 1.439329 + +.. >>>>> [ RES MEM : 18.849777 GB ] [ VIRT MEM : 25.235493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.242583 s ] [ CPU TIME: 142124.861664 s ] <<<<< .. + +* Number of generators 35690 + +.. >>>>> [ RES MEM : 18.849777 GB ] [ VIRT MEM : 25.235493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.243000 s ] [ CPU TIME: 142124.892400 s ] <<<<< .. + +* Number of selectors 35690 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.8628360637983 +* PT2 Energy denominator -153.8054375579422 +* PT2 Energy denominator -153.6765098204197 + +.. >>>>> [ RES MEM : 18.889435 GB ] [ VIRT MEM : 25.274628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.298304 s ] [ CPU TIME: 142128.863122 s ] <<<<< .. + +* Number of generators 17746 + +.. >>>>> [ RES MEM : 18.889435 GB ] [ VIRT MEM : 25.274628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2020.298621 s ] [ CPU TIME: 142128.887077 s ] <<<<< .. + +* Number of selectors 17746 +* Number of comb teeth 75 +* pt2_n_tasks_max 2 +* Number of tasks 18025 +* Number of fragmented tasks 279 +* Number of threads for PT2 72 +* Memory (Gb) 1.080878382250667 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3344119848 0.960E-03 2.0614021236 0.1356522283 356.8725 + 19 -154.3344801977 0.193E-03 2.0605043201 0.1357129428 377.4372 + 20 -154.3345186352 0.187E-03 2.0606945944 0.1357208249 416.8047 + 24 -154.3343660805 0.214E-03 2.0603200357 0.1356631555 424.8733 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 20.389675 GB ] [ VIRT MEM : 26.484997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2448.958093 s ] [ CPU TIME: 172883.308392 s ] <<<<< .. + +* Number of generators 7098 + +.. >>>>> [ RES MEM : 20.389675 GB ] [ VIRT MEM : 26.484997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2448.958421 s ] [ CPU TIME: 172883.332232 s ] <<<<< .. + +* Number of selectors 7098 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 7098 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 1.080073812827468 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2902064253 0.382E-03 2.0571355411 0.1466204996 1083.4721 + 2071 -154.2901052895 0.00 2.0557641329 0.1466312541 1083.5283 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 19.890488 GB ] [ VIRT MEM : 25.963387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3532.568074 s ] [ CPU TIME: 250506.033340 s ] <<<<< .. + +* Number of generators 10884 + +.. >>>>> [ RES MEM : 19.890488 GB ] [ VIRT MEM : 25.963387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3532.568408 s ] [ CPU TIME: 250506.057318 s ] <<<<< .. + +* Number of selectors 10884 +* Number of comb teeth 70 +* pt2_n_tasks_max 2 +* Number of tasks 11104 +* Number of fragmented tasks 220 +* Number of threads for PT2 72 +* Memory (Gb) 1.080385635346174 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1370004891 0.197E-03 2.0424549253 0.1298796286 282.7799 + 19 -154.1367347212 0.238E-03 2.0410795861 0.1297720093 310.4248 + 27 -154.1367934597 0.192E-03 2.0414312075 0.1297792531 319.2372 +========== ================= =========== =============== =============== ================= + n_d = 67775 + Using pt2-matching weight in selection + # PT2 weight 1.193761 1.210038 0.6922828 + # Total weight 2.562503 1.210038 1.439329 + +.. >>>>> [ RES MEM : 19.022163 GB ] [ VIRT MEM : 25.080551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3868.291231 s ] [ CPU TIME: 274585.588333 s ] <<<<< .. + +* Number of generators 35690 + +.. >>>>> [ RES MEM : 19.022163 GB ] [ VIRT MEM : 25.080551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3868.291593 s ] [ CPU TIME: 274585.615027 s ] <<<<< .. + +* Number of selectors 35690 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.195349 1.301602 0.6427278 + # Total weight 2.565911 1.301602 1.336299 +* Correlation ratio 0.3497735422932953 + +Summary at N_det = 39130 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.86283606 -153.80543756 -153.67650982 +# Excit. (au) 0.00000000 0.05739851 0.18632624 +# Excit. (eV) 0.00000000 1.56189351 5.07019731 +# PT2 -0.47159792 0.00020679 -0.48466773 0.00000000 -0.46028364 0.00019181 +# rPT2 -0.41525625 0.00018208 -0.42268840 0.00000000 -0.40741024 0.00016978 +# +# E+PT2 -154.33443399 0.00020679 -154.29010529 0.00000000 -154.13679346 0.00019181 +# E+rPT2 -154.27809231 0.00018208 -154.22812596 0.00000000 -154.08392006 0.00016978 +# Excit. (au) 0.00000000 0.00029244 0.04432870 0.00020679 0.19764053 0.00028205 +# Excit. (eV) 0.00000000 0.00795783 1.20624573 0.00562703 5.37807474 0.00767501 +# ============ ============================= ============================= ============================= + + N_det = 39130 + N_states = 3 + N_sop = 7367 + + * State 1 + < S^2 > = 1.047563795166350E-011 + E = -153.862836063798 + Variance = 2.06063640288114 + PT norm = 0.368346711396273 + PT2 = -0.471597921660833 + rPT2 = -0.415256245090809 + E+PT2 = -154.334433985459 +/- 2.067896083058253E-004 + E+rPT2 = -154.278092308889 +/- 1.820845095467433E-004 + + * State 2 + < S^2 > = 4.310979738893176E-012 + E = -153.805437557942 + Variance = 2.05576413287940 + PT norm = 0.382924606332624 + PT2 = -0.484667731516680 + rPT2 = -0.422688401148028 + E+PT2 = -154.290105289459 +/- 0.000000000000000E+000 + E+rPT2 = -154.228125959090 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 8.744059488498903E-011 + E = -153.676509820420 + Variance = 2.04143120752815 + PT norm = 0.360248876581776 + PT2 = -0.460283639264881 + rPT2 = -0.407410242320078 + E+PT2 = -154.136793459685 +/- 1.918099575714342E-004 + E+rPT2 = -154.083920062740 +/- 1.697764913356206E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.739850585609929E-002 1.56189350946876 + Delta E = 0.186326243378687 5.07019731326235 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.432869600025280E-002 1.20624572945484 + Delta E = 0.197640525774639 5.37807473925037 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.996634979886494E-002 1.35965416309525 + Delta E = 0.194172246149407 5.28369800670519 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.444040508737 + Vee = 149.495151541356 + Vecp = 0.000000000000000E+000 + T = 153.636233296538 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.195569584893 + Vee = 149.369913905819 + Vecp = 0.000000000000000E+000 + T = 153.570398514087 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.118168946422 + Vee = 145.678338422939 + Vecp = 0.000000000000000E+000 + T = 153.313501096018 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4734 -154.38855557 + -0.5594 -154.45449388 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4839 -154.32294003 0.06561554 1.78549053 + -0.5490 -154.36332467 0.09116920 2.48084137 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4427 -154.19154760 0.19700797 5.36086207 + -0.5211 -154.26967164 0.18482223 5.02927108 + =========== =================== =================== =================== + +* Number of unique beta determinants 18198 +* Number of unique alpha determinants 18198 + +.. >>>>> [ RES MEM : 19.021599 GB ] [ VIRT MEM : 25.090210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3871.421248 s ] [ CPU TIME: 274803.260549 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 106676 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2246464751660824 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8054375619 0.000000 0.373E-01 -153.6765114392 0.000001 0.187E-01 -151.7368430091 2.143084 0.578E+04 + 2 -153.8945742050 0.000006 0.228E-02 -153.7249969896 0.000010 0.132E-02 -151.1428270081 0.000182 0.394E+04 + 3 -153.8958055733 0.000001 0.182E-03 -153.7256674610 0.000001 0.187E-03 -152.8403271083 0.009043 0.195E+04 + 4 -153.8959746115 0.000000 0.101E-04 -153.7257697447 0.000000 0.825E-05 -153.4420484077 0.003615 0.423E+01 + 5 -153.8959889570 0.000000 0.473E-06 -153.7257781237 0.000000 0.396E-06 -153.5601632144 0.000100 0.246E+00 + 6 -153.8959896987 0.000000 0.188E-07 -153.7257784370 0.000000 0.523E-07 -153.6288543708 0.113140 0.315E+02 + 7 -153.8959897270 0.000000 0.804E-09 -153.7626044452 0.074009 0.255E+00 -153.7257784730 0.000000 0.816E-06 + 8 -153.9245406627 0.008424 0.891E-02 -153.8959897282 0.000000 0.423E-10 -153.7257784853 0.000000 0.111E-05 + 9 -153.9342766289 0.000344 0.451E-03 -153.8959897282 0.000000 0.181E-11 -153.7257788915 0.000004 0.124E-04 + 10 -153.9349292956 0.000061 0.359E-04 -153.8959897282 0.000000 0.102E-12 -153.7257784489 0.000000 0.976E-07 + 11 -153.9349765742 0.000010 0.243E-05 -153.8959897282 0.000000 0.864E-14 -153.7257784457 0.000000 0.484E-08 + 12 -153.9349800509 0.000001 0.258E-06 -153.8959897282 0.000000 0.704E-15 -153.7257784456 0.000000 0.148E-08 + 13 -153.9349803552 0.000000 0.259E-07 -153.8959897282 0.000000 0.253E-16 -153.7257784455 0.000000 0.468E-10 + 14 -153.9349803906 0.000000 0.203E-08 -153.8959897282 0.000000 0.153E-17 -153.7257784455 0.000000 0.246E-11 + 1 -153.9349803906 0.000000 0.203E-08 -153.8959897282 0.000000 0.153E-17 -153.7257784455 0.000000 0.246E-11 + 2 -153.9349803935 0.000000 0.281E-09 -153.8959897282 0.000000 0.158E-18 -153.7257784455 0.000000 0.261E-11 + 3 -153.9349803938 0.000000 0.165E-10 -153.8959897282 0.000000 0.122E-19 -153.7257784455 0.000000 0.560E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.207520 GB ] [ VIRT MEM : 25.283154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3921.946914 s ] [ CPU TIME: 278306.291958 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.136200 GB ] [ VIRT MEM : 25.211369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3921.956925 s ] [ CPU TIME: 278307.011558 s ] <<<<< .. + +* Energy of state 1 -153.9349803938121 +* S^2 of state 1 0.1077312932160564E-09 +* Energy of state 2 -153.8959897282207 +* S^2 of state 2 0.2348780667625325E-18 +* Energy of state 3 -153.7257784455185 +* S^2 of state 3 0.2288615615974465E-11 +* Saved determinants 106676 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.195349 1.301602 0.6427278 + # Total weight 2.524516 1.301602 1.315961 + +.. >>>>> [ RES MEM : 19.103535 GB ] [ VIRT MEM : 25.170971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3925.310770 s ] [ CPU TIME: 278382.688985 s ] <<<<< .. + +* Number of generators 102621 + +.. >>>>> [ RES MEM : 19.103535 GB ] [ VIRT MEM : 25.170971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3925.311336 s ] [ CPU TIME: 278382.730282 s ] <<<<< .. + +* Number of selectors 102621 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -153.9349803938121 +* PT2 Energy denominator -153.8959897282207 +* PT2 Energy denominator -153.7257784455185 + +.. >>>>> [ RES MEM : 19.209766 GB ] [ VIRT MEM : 25.278210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3925.469058 s ] [ CPU TIME: 278394.056843 s ] <<<<< .. + +* Number of generators 54149 + +.. >>>>> [ RES MEM : 19.209766 GB ] [ VIRT MEM : 25.278210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3925.469507 s ] [ CPU TIME: 278394.089842 s ] <<<<< .. + +* Number of selectors 54149 +* Number of comb teeth 96 +* pt2_n_tasks_max 6 +* Number of tasks 64976 +* Number of fragmented tasks 8771 +* Number of threads for PT2 72 +* Memory (Gb) 2.735500258319080 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3293634326 0.289E-03 1.8579490827 0.1034131069 343.2008 + 4 -154.3293503558 0.113E-03 1.8574003754 0.1034268733 427.3851 + 5 -154.3294777281 0.172E-03 1.8578971648 0.1034522250 482.2432 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 21.515072 GB ] [ VIRT MEM : 26.954266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4408.635275 s ] [ CPU TIME: 313058.476823 s ] <<<<< .. + +* Number of generators 22624 + +.. >>>>> [ RES MEM : 21.515072 GB ] [ VIRT MEM : 26.954266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4408.635590 s ] [ CPU TIME: 313058.501186 s ] <<<<< .. + +* Number of selectors 22624 +* Number of comb teeth 97 +* pt2_n_tasks_max 3 +* Number of tasks 23498 +* Number of fragmented tasks 437 +* Number of threads for PT2 72 +* Memory (Gb) 2.733117105364800 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2786684122 0.114E-02 1.7954754315 0.1020594690 686.1985 + 38 -154.2792556903 0.159E-03 1.7997582973 0.1021260142 697.4025 + 39 -154.2792583917 0.155E-03 1.7998352777 0.1021236069 726.4617 + 41 -154.2793322177 0.151E-03 1.8001530211 0.1021418110 736.0913 + 42 -154.2793159069 0.148E-03 1.8000733811 0.1021384019 748.4448 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 20.831768 GB ] [ VIRT MEM : 26.272446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.891600 s ] [ CPU TIME: 366812.141385 s ] <<<<< .. + +* Number of generators 25952 + +.. >>>>> [ RES MEM : 20.831768 GB ] [ VIRT MEM : 26.272446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.891951 s ] [ CPU TIME: 366812.167374 s ] <<<<< .. + +* Number of selectors 25952 +* Number of comb teeth 87 +* pt2_n_tasks_max 3 +* Number of tasks 26522 +* Number of fragmented tasks 285 +* Number of threads for PT2 72 +* Memory (Gb) 2.733355712294578 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1337619598 0.242E-02 1.9067952172 0.1076686982 328.0161 + 8 -154.1329570812 0.727E-03 1.9029884545 0.1074376826 358.7836 + 9 -154.1332684533 0.710E-03 1.9045930518 0.1075120460 438.2423 + 10 -154.1334413693 0.592E-03 1.9054179587 0.1075613196 444.2161 +========== ================= =========== =============== =============== ================= + n_d = 184768 + Using pt2-matching weight in selection + # PT2 weight 1.195349 1.301602 0.6427278 + # Total weight 2.524516 1.301602 1.315961 + +.. >>>>> [ RES MEM : 21.201305 GB ] [ VIRT MEM : 26.605713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5602.917175 s ] [ CPU TIME: 398739.668613 s ] <<<<< .. + +* Number of generators 102621 + +.. >>>>> [ RES MEM : 21.201305 GB ] [ VIRT MEM : 26.605713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5602.917706 s ] [ CPU TIME: 398739.708826 s ] <<<<< .. + +* Number of selectors 102621 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.057791 1.115565 0.8474329 + # Total weight 2.233999 1.115565 1.735086 +* Correlation ratio 0.4525364306224671 + +Summary at N_det = 106676 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.93498039 -153.89598973 -153.72577845 +# Excit. (au) 0.00000000 0.03899067 0.20920195 +# Excit. (eV) 0.00000000 1.06099047 5.69267719 +# PT2 -0.39449733 0.00017240 -0.38332618 0.00014798 -0.40753339 0.00042579 +# rPT2 -0.35751193 0.00015624 -0.34780222 0.00013427 -0.36797516 0.00038446 +# +# E+PT2 -154.32947773 0.00017240 -154.27931591 0.00014798 -154.13331184 0.00042579 +# E+rPT2 -154.29249232 0.00015624 -154.24379194 0.00013427 -154.09375361 0.00038446 +# Excit. (au) 0.00000000 0.00024381 0.05016182 0.00022720 0.19616589 0.00045937 +# Excit. (eV) 0.00000000 0.00663437 1.36497321 0.00618243 5.33794786 0.01250010 +# ============ ============================= ============================= ============================= + + N_det = 106676 + N_states = 3 + N_sop = 15766 + + * State 1 + < S^2 > = 1.077312932160564E-010 + E = -153.934980393812 + Variance = 1.85789716479472 + PT norm = 0.321639899516851 + PT2 = -0.394497334260889 + rPT2 = -0.357511929684819 + E+PT2 = -154.329477728073 +/- 1.723985453665066E-004 + E+rPT2 = -154.292492323497 +/- 1.562356225912426E-004 + + * State 2 + < S^2 > = 2.348780667625325E-019 + E = -153.895989728221 + Variance = 1.80007338108919 + PT norm = 0.319590991587624 + PT2 = -0.383326178719721 + rPT2 = -0.347802216180399 + E+PT2 = -154.279315906940 +/- 1.479816851071610E-004 + E+rPT2 = -154.243791944401 +/- 1.342677878309298E-004 + + * State 3 + < S^2 > = 2.288615615974465E-012 + E = -153.725778445518 + Variance = 1.90523195715376 + PT norm = 0.327875665078887 + PT2 = -0.407533391658929 + rPT2 = -0.367975159797283 + E+PT2 = -154.133311837177 +/- 4.257927003975296E-004 + E+rPT2 = -154.093753605316 +/- 3.844620837853372E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.899066559137054E-002 1.06099046671538 + Delta E = 0.209201948293583 5.69267719315108 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.016182113253836E-002 1.36497321108785 + Delta E = 0.196165890895543 5.33794786465417 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.870037909577718E-002 1.32520533215726 + Delta E = 0.198738718181119 5.40795808841155 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.288567588739 + Vee = 149.257436612132 + Vecp = 0.000000000000000E+000 + T = 153.646330975750 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.216489616869 + Vee = 149.227216458668 + Vecp = 0.000000000000000E+000 + T = 153.643463822935 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.990528481034 + Vee = 145.471919283807 + Vecp = 0.000000000000000E+000 + T = 153.343011144664 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4153 -154.38164702 + -0.4734 -154.38479680 + -0.5594 -154.42659945 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4227 -154.31655122 0.06509580 1.77134774 + -0.4839 -154.31898214 0.06581466 1.79090893 + -0.5490 -154.34019378 0.08640567 2.35121897 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4074 -154.18551199 0.19613503 5.33710819 + -0.4427 -154.18812457 0.19667224 5.35172620 + -0.5211 -154.24292750 0.18367196 4.99797049 + =========== =================== =================== =================== + +* Number of unique beta determinants 43050 +* Number of unique alpha determinants 43050 + +.. >>>>> [ RES MEM : 21.421421 GB ] [ VIRT MEM : 26.873219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5616.193149 s ] [ CPU TIME: 399685.616297 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 291447 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5831020139157772 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9349808614 0.000000 0.266E-01 -153.8959905385 0.000001 0.315E-01 -153.7257784506 0.000000 0.221E-01 + 2 -154.0159635310 0.000004 0.224E-02 -153.9896960658 0.000004 0.199E-02 -153.7920900788 0.000007 0.152E-02 + 3 -154.0171000081 0.000001 0.144E-03 -153.9908532204 0.000001 0.127E-03 -153.7929271912 0.000001 0.165E-03 + 4 -154.0172937550 0.000000 0.105E-04 -153.9910015175 0.000000 0.720E-05 -153.7930568634 0.000000 0.612E-05 + 5 -154.0173115320 0.000000 0.938E-06 -153.9910139651 0.000000 0.548E-06 -153.7930648771 0.000000 0.251E-06 + 6 -154.0173126818 0.000000 0.416E-07 -153.9910148373 0.000000 0.342E-07 -153.7930652075 0.000000 0.139E-07 + 7 -154.0173127498 0.000000 0.207E-08 -153.9910148848 0.000000 0.125E-08 -153.7930652258 0.000000 0.166E-08 + 8 -154.0173127531 0.000000 0.132E-09 -153.9910148870 0.000000 0.563E-10 -153.7930652271 0.000000 0.582E-09 + 9 -154.0173127534 0.000000 0.155E-10 -153.9910148871 0.000000 0.255E-11 -153.7930652281 0.000000 0.934E-08 + 10 -154.0173127534 0.000000 0.170E-11 -153.9910148871 0.000000 0.118E-12 -153.7930652804 0.000001 0.413E-06 + 11 -154.0173127534 0.000000 0.107E-12 -153.9910148871 0.000000 0.554E-14 -153.7930652270 0.000000 0.714E-09 + 12 -154.0173127534 -0.000000 0.801E-14 -153.9910148871 0.000000 0.692E-15 -153.7930652269 0.000000 0.107E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.794571 GB ] [ VIRT MEM : 27.271503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5771.206684 s ] [ CPU TIME: 410671.380872 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.494919 GB ] [ VIRT MEM : 26.945320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5771.274438 s ] [ CPU TIME: 410676.247873 s ] <<<<< .. + +* Energy of state 1 -154.0173127534063 +* S^2 of state 1 -0.5889848088220532E-13 +* Energy of state 2 -153.9910148870661 +* S^2 of state 2 0.2885771679579554E-12 +* Energy of state 3 -153.7930652269105 +* S^2 of state 3 0.2204870207185046E-10 +* Saved determinants 291447 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.057791 1.115565 0.8474329 + # Total weight 2.206886 1.115565 1.719989 + +.. >>>>> [ RES MEM : 21.453300 GB ] [ VIRT MEM : 26.902370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5780.077334 s ] [ CPU TIME: 410825.982884 s ] <<<<< .. + +* Number of generators 285567 + +.. >>>>> [ RES MEM : 21.453300 GB ] [ VIRT MEM : 26.902370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5780.078289 s ] [ CPU TIME: 410826.052128 s ] <<<<< .. + +* Number of selectors 285567 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* PT2 Energy denominator -154.0173127534063 +* PT2 Energy denominator -153.9910148870661 +* PT2 Energy denominator -153.7930652269105 + +.. >>>>> [ RES MEM : 21.794106 GB ] [ VIRT MEM : 27.245716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5780.504004 s ] [ CPU TIME: 410852.410012 s ] <<<<< .. + +* Number of generators 151517 + +.. >>>>> [ RES MEM : 21.794106 GB ] [ VIRT MEM : 27.245716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5780.504675 s ] [ CPU TIME: 410852.458352 s ] <<<<< .. + +* Number of selectors 151517 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 222857 +* Number of fragmented tasks 20304 +* Number of threads for PT2 72 +* Memory (Gb) 7.261494042687118 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3269333838 0.283E-02 1.5827956780 0.0737265045 719.2830 + 5 -154.3267214125 0.152E-02 1.5838693036 0.0736148483 869.7801 + 7 -154.3267916982 0.110E-02 1.5851209487 0.0735972700 885.5800 + 8 -154.3265200033 0.100E-02 1.5839648335 0.0735248540 1159.9760 + 13 -154.3255725647 0.712E-03 1.5786449391 0.0733378471 1239.3231 + 15 -154.3259377450 0.684E-03 1.5805005717 0.0734225708 1428.4970 + 18 -154.3260045012 0.734E-03 1.5804679931 0.0734545556 1467.4290 + 21 -154.3257048254 0.645E-03 1.5790166647 0.0733829744 1569.5065 + 22 -154.3256686752 0.616E-03 1.5789717336 0.0733704036 1610.1290 + 24 -154.3257348582 0.556E-03 1.5793848579 0.0733810403 1613.1415 + 25 -154.3255902980 0.553E-03 1.5786559497 0.0733498081 1622.0733 + 26 -154.3254918538 0.540E-03 1.5782396547 0.0733216861 1692.4572 + 27 -154.3255419955 0.522E-03 1.5784909129 0.0733338802 1694.5272 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.764549 GB ] [ VIRT MEM : 31.956081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7563.140581 s ] [ CPU TIME: 538690.703930 s ] <<<<< .. + +* Number of generators 63353 + +.. >>>>> [ RES MEM : 27.764549 GB ] [ VIRT MEM : 31.956081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7563.141016 s ] [ CPU TIME: 538690.735915 s ] <<<<< .. + +* Number of selectors 63353 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 81007 +* Number of fragmented tasks 13509 +* Number of threads for PT2 72 +* Memory (Gb) 7.254804716669023 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2778774544 0.142E-02 1.4952368529 0.0675537338 759.4065 + 20 -154.2772793554 0.439E-03 1.4925258340 0.0673860562 777.8884 + 21 -154.2773292766 0.420E-03 1.4929694947 0.0673894862 789.8547 + 22 -154.2771490783 0.440E-03 1.4923023374 0.0673435209 814.5734 + 23 -154.2770266741 0.438E-03 1.4911349176 0.0673357008 848.5044 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.888340 GB ] [ VIRT MEM : 31.080387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8413.155740 s ] [ CPU TIME: 599634.503307 s ] <<<<< .. + +* Number of generators 71010 + +.. >>>>> [ RES MEM : 26.888340 GB ] [ VIRT MEM : 31.080387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8413.156182 s ] [ CPU TIME: 599634.534405 s ] <<<<< .. + +* Number of selectors 71010 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 82559 +* Number of fragmented tasks 8987 +* Number of threads for PT2 72 +* Memory (Gb) 7.255394424125552 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1330002768 0.380E-03 1.6982481180 0.0828999307 381.5041 + 4 -154.1332653366 0.431E-03 1.6998458103 0.0829253228 444.8469 +========== ================= =========== =============== =============== ================= + n_d = 504801 + Using pt2-matching weight in selection + # PT2 weight 1.057791 1.115565 0.8474329 + # Total weight 2.206886 1.115565 1.719989 + +.. >>>>> [ RES MEM : 27.837486 GB ] [ VIRT MEM : 31.913361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8938.690078 s ] [ CPU TIME: 637321.404766 s ] <<<<< .. + +* Number of generators 285567 + +.. >>>>> [ RES MEM : 27.837486 GB ] [ VIRT MEM : 31.913361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8938.691028 s ] [ CPU TIME: 637321.473641 s ] <<<<< .. + +* Number of selectors 285567 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 + Using pt2-matching weight in selection + # PT2 weight 0.9635418 0.7120920 1.457449 + # Total weight 2.010254 0.7120920 2.958106 +* Correlation ratio 0.5681808472188137 + +Summary at N_det = 291447 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.01731275 -153.99101489 -153.79306523 +# Excit. (au) 0.00000000 0.02629787 0.22424753 +# Excit. (eV) 0.00000000 0.71560167 6.10208839 +# PT2 -0.30822924 0.00052211 -0.28597925 0.00042050 -0.34020011 0.00043115 +# rPT2 -0.28716996 0.00048644 -0.26794025 0.00039398 -0.31414919 0.00039814 +# +# E+PT2 -154.32554200 0.00052211 -154.27699414 0.00042050 -154.13326534 0.00043115 +# E+rPT2 -154.30448271 0.00048644 -154.25895514 0.00039398 -154.10721441 0.00039814 +# Excit. (au) 0.00000000 0.00073838 0.04854786 0.00067039 0.19227666 0.00067712 +# Excit. (eV) 0.00000000 0.02009226 1.32105504 0.01824227 5.23211643 0.01842541 +# ============ ============================= ============================= ============================= + + N_det = 291447 + N_states = 3 + N_sop = 36378 + + * State 1 + < S^2 > = -5.889848088220532E-014 + E = -154.017312753406 + Variance = 1.57849091293312 + PT norm = 0.270802289805483 + PT2 = -0.308229242073290 + rPT2 = -0.287169955006195 + E+PT2 = -154.325541995480 +/- 5.221110501109959E-004 + E+rPT2 = -154.304482708412 +/- 4.864386187374166E-004 + + * State 2 + < S^2 > = 2.885771679579554E-013 + E = -153.991014887066 + Variance = 1.49105252147568 + PT norm = 0.259470035004368 + PT2 = -0.285979249811249 + rPT2 = -0.267940252916219 + E+PT2 = -154.276994136877 +/- 4.205043464266617E-004 + E+rPT2 = -154.258955139982 +/- 3.939797765337639E-004 + + * State 3 + < S^2 > = 2.204870207185046E-011 + E = -153.793065226910 + Variance = 1.69984581029539 + PT norm = 0.287967572554421 + PT2 = -0.340200109706848 + rPT2 = -0.314149186957562 + E+PT2 = -154.133265336617 +/- 4.311529631035726E-004 + E+rPT2 = -154.107214413868 +/- 3.981372990445120E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.629786634020093E-002 0.715601671803310 + Delta E = 0.224247526495816 6.10208838930987 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.854785860224170E-002 1.32105503651174 + Delta E = 0.192276658862257 5.23211642916635 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.552756843017391E-002 1.23886872266775 + Delta E = 0.197268294544443 5.36794580760322 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.248190862039 + Vee = 149.067659996139 + Vecp = 0.000000000000000E+000 + T = 153.713398505449 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.333954050996 + Vee = 149.151172413641 + Vecp = 0.000000000000000E+000 + T = 153.741947143244 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.824752643065 + Vee = 145.216580943763 + Vecp = 0.000000000000000E+000 + T = 153.365286865347 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3575 -154.35343326 + -0.4153 -154.36403311 + -0.4734 -154.37102872 + -0.5594 -154.40030385 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3478 -154.30982830 0.04360496 1.18655179 + -0.4227 -154.31254784 0.05148527 1.40098601 + -0.4839 -154.31479837 0.05623034 1.53010619 + -0.5490 -154.32720404 0.07309982 1.98914808 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3680 -154.18577690 0.16765636 4.56216374 + -0.4074 -154.18568232 0.17835079 4.85317417 + -0.4427 -154.18681274 0.18421597 5.01277393 + -0.5211 -154.22108954 0.17921432 4.87667187 + =========== =================== =================== =================== + +* Number of unique beta determinants 92143 +* Number of unique alpha determinants 92143 + +.. >>>>> [ RES MEM : 28.223862 GB ] [ VIRT MEM : 32.408230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9002.865655 s ] [ CPU TIME: 641848.791746 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 736622 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.397529542446136 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9902416394 0.000491 0.214E-01 -153.8291890187 0.152874 0.302E+00 -153.7922966339 0.000724 0.295E-01 + 2 -154.0646807668 0.000138 0.183E-02 -154.0649157163 0.004306 0.258E-01 -153.8947989321 0.000033 0.213E-02 + 3 -154.0848063931 0.001950 0.126E-02 -154.0653894774 0.000001 0.701E-04 -153.8961992331 0.000004 0.159E-03 + 4 -154.0863242618 0.000492 0.137E-03 -154.0654799262 0.000000 0.270E-05 -153.8963905605 0.000001 0.611E-05 + 5 -154.0865119591 0.000141 0.132E-04 -154.0654851161 0.000000 0.272E-06 -153.8964007993 0.000000 0.331E-06 + 6 -154.0865325865 0.000114 0.188E-05 -154.0654855389 0.000000 0.179E-07 -153.8964013061 0.000000 0.333E-07 + 7 -154.0865340361 0.000084 0.177E-05 -154.0654855674 0.000000 0.798E-09 -153.8964013358 0.000000 0.258E-07 + 8 -154.0865330508 0.000014 0.195E-05 -154.0654855689 -0.000000 0.340E-10 -153.8964013485 0.000000 0.172E-07 + 9 -154.0865346998 0.000001 0.159E-06 -154.0654855690 -0.000000 0.138E-11 -153.8964013491 0.000000 0.454E-08 + 10 -154.0865349415 0.000000 0.135E-07 -154.0654855690 -0.000000 0.637E-13 -153.8964013480 0.000000 0.294E-09 + 11 -154.0865349646 0.000000 0.123E-08 -154.0654855690 -0.000000 0.279E-14 -153.8964013480 0.000000 0.129E-10 + 12 -154.0865349665 -0.000000 0.718E-10 -154.0654855690 -0.000000 0.117E-15 -153.8964013480 -0.000000 0.833E-12 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.897022 GB ] [ VIRT MEM : 33.144787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9756.946939 s ] [ CPU TIME: 694827.926697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.139633 GB ] [ VIRT MEM : 32.320557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9757.051607 s ] [ CPU TIME: 694833.879791 s ] <<<<< .. + +* Energy of state 1 -154.0865349665328 +* S^2 of state 1 -0.4374609151946211E-09 +* Energy of state 2 -154.0654855689565 +* S^2 of state 2 -0.4273160605289840E-11 +* Energy of state 3 -153.8964013480292 +* S^2 of state 3 -0.3440991765436960E-11 +* Saved determinants 736622 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9635418 0.7120920 1.457449 + # Total weight 1.996649 0.7120920 2.958366 + +.. >>>>> [ RES MEM : 28.016724 GB ] [ VIRT MEM : 32.196949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9778.769399 s ] [ CPU TIME: 695139.383591 s ] <<<<< .. + +* Number of generators 725549 + +.. >>>>> [ RES MEM : 28.016724 GB ] [ VIRT MEM : 32.196949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9778.771403 s ] [ CPU TIME: 695139.525982 s ] <<<<< .. + +* Number of selectors 725549 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 +* PT2 Energy denominator -154.0865349665328 +* PT2 Energy denominator -154.0654855689565 +* PT2 Energy denominator -153.8964013480292 + +.. >>>>> [ RES MEM : 28.866360 GB ] [ VIRT MEM : 33.057739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9779.892616 s ] [ CPU TIME: 695188.877062 s ] <<<<< .. + +* Number of generators 333596 + +.. >>>>> [ RES MEM : 28.866360 GB ] [ VIRT MEM : 33.057739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9779.893663 s ] [ CPU TIME: 695188.953022 s ] <<<<< .. + +* Number of selectors 333596 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 517265 +* Number of fragmented tasks 36804 +* Number of threads for PT2 72 +* Memory (Gb) 18.16210884943604 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3250333700 0.736E-03 1.3164319859 0.0521456304 1183.0232 + 4 -154.3259238798 0.125E-02 1.3192454851 0.0523788110 1292.5082 + 5 -154.3275078370 0.204E-02 1.3290550732 0.0526826175 1611.6163 + 6 -154.3277825148 0.167E-02 1.3278469385 0.0528092170 1736.9933 + 8 -154.3275540087 0.123E-02 1.3267908304 0.0527469003 1897.2013 + 9 -154.3273988543 0.107E-02 1.3259460903 0.0527099991 2123.2316 + 12 -154.3276513594 0.787E-03 1.3271783056 0.0527655501 2167.9435 + 14 -154.3274170485 0.667E-03 1.3259106080 0.0527185059 2335.9283 + 19 -154.3277049785 0.550E-03 1.3267304133 0.0527988234 2550.2051 + 20 -154.3279752164 0.589E-03 1.3285535451 0.0528453023 2649.0162 + 22 -154.3278973118 0.550E-03 1.3291793703 0.0528107829 3030.2055 + 27 -154.3277686804 0.460E-03 1.3287974604 0.0527720002 3195.7863 + 28 -154.3279056882 0.464E-03 1.3288721509 0.0528237727 3197.5922 + 30 -154.3280739529 0.510E-03 1.3291593911 0.0528778715 3278.8053 + 31 -154.3278665423 0.531E-03 1.3281875504 0.0528270809 3573.3787 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 30.940868 GB ] [ VIRT MEM : 35.392174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13357.871093 s ] [ CPU TIME: 951542.811329 s ] <<<<< .. + +* Number of generators 134402 + +.. >>>>> [ RES MEM : 30.940868 GB ] [ VIRT MEM : 35.392174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13357.871734 s ] [ CPU TIME: 951542.857348 s ] <<<<< .. + +* Number of selectors 134402 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 197478 +* Number of fragmented tasks 24608 +* Number of threads for PT2 72 +* Memory (Gb) 18.14700865201652 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2779820260 0.973E-03 1.2040411001 0.0452440849 734.0920 + 9 -154.2794885941 0.778E-03 1.2157461034 0.0454242131 751.2106 + 10 -154.2795854833 0.701E-03 1.2163508844 0.0454409902 779.2106 + 11 -154.2796033131 0.593E-03 1.2171948776 0.0454262256 791.2726 + 12 -154.2799323484 0.636E-03 1.2196593870 0.0454791073 965.5146 + 14 -154.2802585185 0.680E-03 1.2221783667 0.0455311537 1049.3666 + 17 -154.2803551121 0.592E-03 1.2227677983 0.0455495136 1108.7307 + 18 -154.2801545706 0.594E-03 1.2222606877 0.0455042635 1112.2087 + 19 -154.2801784850 0.562E-03 1.2225590343 0.0455078102 1204.6735 + 20 -154.2800812085 0.542E-03 1.2221060593 0.0454843064 1261.9467 + 23 -154.2798805391 0.477E-03 1.2209894085 0.0454476705 1289.5476 + 24 -154.2798904929 0.457E-03 1.2212043662 0.0454423967 1485.9645 + 28 -154.2800308365 0.423E-03 1.2222168047 0.0454767004 1593.3247 + 29 -154.2800016541 0.409E-03 1.2219087642 0.0454759444 1717.5373 + 30 -154.2800772921 0.402E-03 1.2222464437 0.0455005118 1777.1363 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 29.913235 GB ] [ VIRT MEM : 34.283356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15138.403497 s ] [ CPU TIME: 1078813.205890 s ] <<<<< .. + +* Number of generators 258589 + +.. >>>>> [ RES MEM : 29.913235 GB ] [ VIRT MEM : 34.283356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15138.404403 s ] [ CPU TIME: 1078813.270548 s ] <<<<< .. + +* Number of selectors 258589 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* Number of tasks 372394 +* Number of fragmented tasks 24897 +* Number of threads for PT2 72 +* Memory (Gb) 18.15640405576676 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1369694301 0.135E-02 1.3289322550 0.0523676031 969.4629 + 4 -154.1372318648 0.906E-03 1.3305426554 0.0524026129 978.1559 + 5 -154.1371651702 0.724E-03 1.3295212802 0.0524031855 995.4054 + 6 -154.1370109686 0.605E-03 1.3295595158 0.0523276665 1238.5908 + 7 -154.1373924137 0.706E-03 1.3319766118 0.0523910811 1427.0075 + 9 -154.1369239868 0.824E-03 1.3284517963 0.0523194095 1480.9383 + 11 -154.1372522405 0.759E-03 1.3297060471 0.0523957531 1601.6289 + 12 -154.1366661308 0.792E-03 1.3260837919 0.0522875037 1645.5119 + 13 -154.1366986150 0.728E-03 1.3263111992 0.0522972822 1744.1930 + 14 -154.1368940816 0.701E-03 1.3277936042 0.0523317830 2002.3883 + 18 -154.1368485855 0.638E-03 1.3271003433 0.0523221102 2121.1959 + 19 -154.1368198526 0.612E-03 1.3269386052 0.0523151915 2158.2157 + 20 -154.1370581154 0.628E-03 1.3282657930 0.0523634304 2327.2090 + 25 -154.1368166145 0.531E-03 1.3276164111 0.0523069953 2429.7579 + 28 -154.1369856390 0.472E-03 1.3289123665 0.0523253345 2465.8879 + 29 -154.1369391353 0.458E-03 1.3287643278 0.0523084710 2749.3878 +========== ================= =========== =============== =============== ================= + n_d = 1275866 + Using pt2-matching weight in selection + # PT2 weight 0.9635418 0.7120920 1.457449 + # Total weight 1.996649 0.7120920 2.958366 + +.. >>>>> [ RES MEM : 32.663769 GB ] [ VIRT MEM : 36.693951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17893.357974 s ] [ CPU TIME: 1276061.507266 s ] <<<<< .. + +* Number of generators 725549 + +.. >>>>> [ RES MEM : 32.663769 GB ] [ VIRT MEM : 36.693951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17893.359879 s ] [ CPU TIME: 1276061.644722 s ] <<<<< .. + +* Number of selectors 725549 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 + Using pt2-matching weight in selection + # PT2 weight 1.116918 0.4981940 1.797134 + # Total weight 2.314474 0.4981940 3.647868 +* Correlation ratio 0.6609927571862956 + +Summary at N_det = 736622 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.08653497 -154.06548557 -153.89640135 +# Excit. (au) 0.00000000 0.02104940 0.19013362 +# Excit. (eV) 0.00000000 0.57278351 5.17380131 +# PT2 -0.24141412 0.00049300 -0.21469577 0.00039427 -0.24048410 0.00038865 +# rPT2 -0.22929446 0.00046825 -0.20534755 0.00037710 -0.22853131 0.00036933 +# +# E+PT2 -154.32794909 0.00049300 -154.28018133 0.00039427 -154.13688545 0.00038865 +# E+rPT2 -154.31582942 0.00046825 -154.27083312 0.00037710 -154.12493266 0.00036933 +# Excit. (au) 0.00000000 0.00069720 0.04776775 0.00063126 0.19106364 0.00062777 +# Excit. (eV) 0.00000000 0.01897184 1.29982725 0.01717755 5.19910837 0.01708240 +# ============ ============================= ============================= ============================= + + N_det = 736622 + N_states = 3 + N_sop = 79522 + + * State 1 + < S^2 > = -4.374609151946211E-010 + E = -154.086534966533 + Variance = 1.32821875028164 + PT norm = 0.229905033747418 + PT2 = -0.241414119584573 + rPT2 = -0.229294457332056 + E+PT2 = -154.327949086117 +/- 4.929962753529367E-004 + E+rPT2 = -154.315829423865 +/- 4.682464870666999E-004 + + * State 2 + < S^2 > = -4.273160605289840E-012 + E = -154.065485568956 + Variance = 1.22276523869779 + PT norm = 0.213363256301242 + PT2 = -0.214695765079842 + rPT2 = -0.205347548117744 + E+PT2 = -154.280181334036 +/- 3.942686273552996E-004 + E+rPT2 = -154.270833117074 +/- 3.771015040611095E-004 + + * State 3 + < S^2 > = -3.440991765436960E-012 + E = -153.896401348029 + Variance = 1.32844477146216 + PT norm = 0.228697752535270 + PT2 = -0.240484102742263 + rPT2 = -0.228531307030854 + E+PT2 = -154.136885450772 +/- 3.886454610199923E-004 + E+rPT2 = -154.124932655060 +/- 3.693285924753930E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.104939757637680E-002 0.572783506511377 + Delta E = 0.190133618503609 5.17380130794883 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.776775208110756E-002 1.29982724854268 + Delta E = 0.191063635345918 5.19910836512802 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.499630679069355E-002 1.22441235147554 + Delta E = 0.190896768804805 5.19456769349162 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.270897922380 + Vee = 148.957746527244 + Vecp = 0.000000000000000E+000 + T = 153.776796821558 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.453352271645 + Vee = 149.113970516534 + Vecp = 0.000000000000000E+000 + T = 153.824076579110 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.654737011380 + Vee = 144.902097996618 + Vecp = 0.000000000000000E+000 + T = 153.406418059688 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2872 -154.36078349 + -0.3575 -154.35717352 + -0.4153 -154.36181835 + -0.4734 -154.36647123 + -0.5594 -154.38654295 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2679 -154.30980113 0.05098236 1.38730116 + -0.3478 -154.30981454 0.04735898 1.28870405 + -0.4227 -154.31133062 0.05048773 1.37384151 + -0.4839 -154.31292942 0.05354181 1.45694744 + -0.5490 -154.32101965 0.06552331 1.78298069 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3141 -154.17222620 0.18855729 5.13090729 + -0.3680 -154.17604282 0.18113070 4.92881936 + -0.4074 -154.17798550 0.18383285 5.00234850 + -0.4427 -154.17976609 0.18670514 5.08050750 + -0.5211 -154.19945388 0.18708907 5.09095494 + =========== =================== =================== =================== + +* Number of unique beta determinants 238152 +* Number of unique alpha determinants 238152 + +.. >>>>> [ RES MEM : 33.422581 GB ] [ VIRT MEM : 37.966145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18314.205531 s ] [ CPU TIME: 1305280.876968 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 2012491 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.755900520831347 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0865349691 0.000000 0.178E-01 -154.0654855796 0.000000 0.137E-01 -153.8964013539 0.000000 0.242E-01 + 2 -154.1580885554 0.000002 0.889E-03 -154.1203178790 0.000001 0.575E-03 -153.9972025412 0.000005 0.139E-02 + 3 -154.1587482209 0.000000 0.625E-04 -154.1207346064 0.000000 0.422E-04 -153.9983882023 0.000001 0.115E-03 + 4 -154.1588433241 0.000000 0.339E-05 -154.1207906779 0.000000 0.131E-05 -153.9985488216 0.000000 0.512E-05 + 5 -154.1588496261 0.000000 0.342E-06 -154.1207934073 0.000000 0.139E-06 -153.9985595585 0.000000 0.391E-06 + 6 -154.1588502367 0.000000 0.203E-07 -154.1207936285 0.000000 0.105E-07 -153.9985603605 0.000000 0.300E-07 + 7 -154.1588502767 0.000000 0.112E-08 -154.1207936464 0.000000 0.508E-09 -153.9985604214 0.000000 0.193E-08 + 8 -154.1588502788 0.000000 0.627E-10 -154.1207936474 0.000000 0.220E-10 -153.9985604255 0.000000 0.127E-09 + 9 -154.1588502790 0.000000 0.442E-11 -154.1207936475 0.000000 0.904E-12 -153.9985604257 0.000000 0.105E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.467793 GB ] [ VIRT MEM : 40.453495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22110.578746 s ] [ CPU TIME: 1569043.538565 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.668610 GB ] [ VIRT MEM : 38.203484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22110.801502 s ] [ CPU TIME: 1569050.358893 s ] <<<<< .. + +* Energy of state 1 -154.1588502789510 +* S^2 of state 1 0.2642253221492685E-10 +* Energy of state 2 -154.1207936474857 +* S^2 of state 2 0.1564567657650961E-12 +* Energy of state 3 -153.9985604257431 +* S^2 of state 3 0.2540971112590148E-10 +* Saved determinants 2012491 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.116918 0.4981940 1.797134 + # Total weight 2.313232 0.4981940 3.660776 + +.. >>>>> [ RES MEM : 32.977753 GB ] [ VIRT MEM : 37.197376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22168.748282 s ] [ CPU TIME: 1569766.828584 s ] <<<<< .. + +* Number of generators 1984206 + +.. >>>>> [ RES MEM : 32.977753 GB ] [ VIRT MEM : 37.197376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22168.752906 s ] [ CPU TIME: 1569767.156731 s ] <<<<< .. + +* Number of selectors 1984206 +* Number of comb teeth 100 +* pt2_n_tasks_max 199 +* PT2 Energy denominator -154.1588502789510 +* PT2 Energy denominator -154.1207936474857 +* PT2 Energy denominator -153.9985604257431 + +.. >>>>> [ RES MEM : 35.175808 GB ] [ VIRT MEM : 39.386246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22172.026324 s ] [ CPU TIME: 1569880.901623 s ] <<<<< .. + +* Number of generators 797685 + +.. >>>>> [ RES MEM : 35.175808 GB ] [ VIRT MEM : 39.386246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22172.028393 s ] [ CPU TIME: 1569881.050797 s ] <<<<< .. + +* Number of selectors 797685 +* Number of comb teeth 100 +* pt2_n_tasks_max 80 +* Number of tasks 1371354 +* Number of fragmented tasks 64179 +* Number of threads for PT2 72 +* Memory (Gb) 49.39884021114558 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3314165182 0.314E-02 1.0186992362 0.0347490287 1975.5015 + 4 -154.3307791970 0.208E-02 1.0152428356 0.0345820835 2323.2113 + 5 -154.3316980338 0.185E-02 1.0208804168 0.0347564390 3410.9624 + 9 -154.3321111348 0.102E-02 1.0259070555 0.0347960552 3987.0263 + 12 -154.3324073949 0.800E-03 1.0295253303 0.0348183236 4159.4414 + 14 -154.3328000399 0.744E-03 1.0323532992 0.0348704268 4184.5894 + 16 -154.3328123031 0.692E-03 1.0328530428 0.0348606981 4243.3286 + 17 -154.3327525599 0.652E-03 1.0320722587 0.0348533044 4814.7325 + 18 -154.3328090002 0.617E-03 1.0324987157 0.0348669371 5001.6368 + 19 -154.3329332394 0.596E-03 1.0331764146 0.0348979741 5172.3695 + 20 -154.3327341994 0.600E-03 1.0313314976 0.0348777697 5433.7455 + 22 -154.3327580610 0.575E-03 1.0318819697 0.0348778262 5541.2298 + 23 -154.3328809754 0.563E-03 1.0325463621 0.0349049959 5579.2581 + 26 -154.3330974280 0.532E-03 1.0341586377 0.0349355501 5889.0364 + 27 -154.3332125955 0.524E-03 1.0346922083 0.0349621554 5896.5694 + 28 -154.3332523325 0.493E-03 1.0345410812 0.0349813415 6512.1034 + 31 -154.3331611188 0.469E-03 1.0337393686 0.0349701737 6691.6895 + 34 -154.3333463427 0.452E-03 1.0347521400 0.0350062305 6994.1574 + 35 -154.3333764898 0.439E-03 1.0350947170 0.0350068430 7454.9385 + 37 -154.3333383537 0.416E-03 1.0352273000 0.0349921679 7605.2059 + 42 -154.3330703186 0.392E-03 1.0340728126 0.0349340669 7957.3554 + 47 -154.3330777308 0.317E-03 1.0339741484 0.0349374598 8089.6056 + 48 -154.3331070884 0.312E-03 1.0343399874 0.0349374908 8717.0638 + 52 -154.3333058446 0.309E-03 1.0364391517 0.0349574540 8783.9554 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 35.682243 GB ] [ VIRT MEM : 40.748795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30967.764278 s ] [ CPU TIME: 2200569.626395 s ] <<<<< .. + +* Number of generators 244335 + +.. >>>>> [ RES MEM : 35.682243 GB ] [ VIRT MEM : 40.748795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30967.765149 s ] [ CPU TIME: 2200569.687930 s ] <<<<< .. + +* Number of selectors 244335 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 425963 +* Number of fragmented tasks 37037 +* Number of threads for PT2 72 +* Memory (Gb) 49.35691506955773 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2841553539 0.148E-02 0.9984774184 0.0318314188 771.5479 + 5 -154.2843933480 0.836E-03 1.0015337667 0.0318339337 821.4759 + 6 -154.2842929446 0.681E-03 0.9998433337 0.0318610729 1045.5250 + 8 -154.2846380770 0.676E-03 1.0012403174 0.0319300855 1098.5184 + 9 -154.2844968194 0.611E-03 1.0004232498 0.0318987069 1139.7901 + 10 -154.2844531678 0.546E-03 1.0006160849 0.0318843801 1273.6341 + 11 -154.2845464024 0.502E-03 1.0028762261 0.0318685071 1276.5731 + 12 -154.2846859570 0.479E-03 1.0036620119 0.0318818582 1326.8013 + 13 -154.2848261532 0.462E-03 1.0045482793 0.0319099416 1424.2662 + 14 -154.2844857075 0.615E-03 1.0021474541 0.0318549287 1543.6571 + 17 -154.2843649075 0.520E-03 1.0011135944 0.0318303050 1573.5091 + 18 -154.2842835200 0.496E-03 1.0006945945 0.0318123518 1846.6960 + 19 -154.2842860404 0.469E-03 1.0006437115 0.0318120001 1885.1311 + 22 -154.2841858961 0.422E-03 0.9993999129 0.0318129912 2270.4697 + 29 -154.2842589824 0.414E-03 0.9984566544 0.0318470417 2640.3581 + 32 -154.2846491751 0.440E-03 1.0017362984 0.0319066363 3243.0501 + 47 -154.2849281476 0.379E-03 1.0029321595 0.0319576504 3371.4061 + 48 -154.2849648722 0.400E-03 1.0030649397 0.0319703025 3381.8511 + 49 -154.2850181702 0.395E-03 1.0036728750 0.0319777311 3463.7839 + 51 -154.2849921183 0.380E-03 1.0029621116 0.0319843713 3585.8252 + 52 -154.2851084082 0.391E-03 1.0037375371 0.0320035997 3833.5654 + 58 -154.2850626818 0.355E-03 1.0035517622 0.0319947254 3899.0371 + 60 -154.2851068530 0.342E-03 1.0042724435 0.0319865389 3904.0798 + 62 -154.2851113960 0.334E-03 1.0046880788 0.0319782631 4056.8371 + 64 -154.2851487869 0.325E-03 1.0047941206 0.0319873924 4153.1371 + 65 -154.2851554024 0.320E-03 1.0047367207 0.0319917405 4154.5231 + 67 -154.2851751721 0.311E-03 1.0047168498 0.0319992836 4389.9997 + 72 -154.2851734589 0.300E-03 1.0052006717 0.0319842665 4439.1574 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 37.283714 GB ] [ VIRT MEM : 42.279678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35417.066809 s ] [ CPU TIME: 2519314.462727 s ] <<<<< .. + +* Number of generators 945607 + +.. >>>>> [ RES MEM : 37.283714 GB ] [ VIRT MEM : 42.279678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35417.069211 s ] [ CPU TIME: 2519314.635628 s ] <<<<< .. + +* Number of selectors 945607 +* Number of comb teeth 100 +* pt2_n_tasks_max 95 +* Number of tasks 1516247 +* Number of fragmented tasks 58817 +* Number of threads for PT2 72 +* Memory (Gb) 49.41005958203226 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1467379043 0.107E-02 0.9213921598 0.0283817900 2596.3132 + 5 -154.1449880469 0.123E-02 0.9079438127 0.0280978873 2756.7531 + 6 -154.1461539756 0.158E-02 0.9160652791 0.0282756771 3504.0245 + 7 -154.1463960180 0.134E-02 0.9181768468 0.0283096175 3592.5408 + 8 -154.1463007085 0.118E-02 0.9152613358 0.0283455766 3898.4148 + 12 -154.1463336895 0.812E-03 0.9155375776 0.0283230422 4721.3345 + 13 -154.1462125470 0.774E-03 0.9137656278 0.0283264236 5639.9274 + 23 -154.1461358369 0.694E-03 0.9142257360 0.0282772855 6111.2690 + 24 -154.1461393208 0.664E-03 0.9144544783 0.0282776828 6209.5182 + 26 -154.1460435258 0.615E-03 0.9131822701 0.0282717658 6444.5002 + 27 -154.1459835106 0.595E-03 0.9129431477 0.0282614904 6821.2772 + 28 -154.1459409773 0.575E-03 0.9124113947 0.0282595000 6866.8932 + 31 -154.1460599292 0.512E-03 0.9121633918 0.0283046979 6997.1232 + 32 -154.1460409620 0.496E-03 0.9120489076 0.0283011552 8406.1533 + 40 -154.1462401023 0.421E-03 0.9125774415 0.0283524079 8470.6911 + 42 -154.1462062033 0.415E-03 0.9120901104 0.0283493634 8584.8361 + 47 -154.1462020693 0.369E-03 0.9112168228 0.0283675444 10010.1490 + 48 -154.1462291729 0.342E-03 0.9114932581 0.0283695681 10446.5760 + 63 -154.1464600453 0.315E-03 0.9133559584 0.0284056937 10767.3591 + 65 -154.1464142049 0.308E-03 0.9132752698 0.0283936002 10927.6054 + 70 -154.1463882133 0.291E-03 0.9128694325 0.0283932042 11133.4512 + 71 -154.1464031784 0.288E-03 0.9131782753 0.0283920661 11138.5671 + 74 -154.1462735592 0.242E-03 0.9123973700 0.0283712600 11282.8552 + 77 -154.1462333190 0.236E-03 0.9120545158 0.0283652168 11733.2249 +========== ================= =========== =============== =============== ================= + n_d = 3485736 + Using pt2-matching weight in selection + # PT2 weight 1.116918 0.4981940 1.797134 + # Total weight 2.313232 0.4981940 3.660776 + +.. >>>>> [ RES MEM : 37.345463 GB ] [ VIRT MEM : 41.474072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47169.216410 s ] [ CPU TIME: 3362093.039618 s ] <<<<< .. + +* Number of generators 1984206 + +.. >>>>> [ RES MEM : 37.345463 GB ] [ VIRT MEM : 41.474072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47169.221009 s ] [ CPU TIME: 3362093.370489 s ] <<<<< .. + +* Number of selectors 1984206 +* Number of comb teeth 100 +* pt2_n_tasks_max 199 + Using pt2-matching weight in selection + # PT2 weight 1.497805 0.5880654 1.135322 + # Total weight 3.102083 0.5880654 2.312660 +* Correlation ratio 0.7549127376840793 + +Summary at N_det = 2012491 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.15885028 -154.12079365 -153.99856043 +# Excit. (au) 0.00000000 0.03805663 0.16028985 +# Excit. (eV) 0.00000000 1.03557409 4.36171077 +# PT2 -0.17452094 0.00027021 -0.16444087 0.00030185 -0.14771482 0.00022793 +# rPT2 -0.16862370 0.00026108 -0.15934327 0.00029250 -0.14363955 0.00022164 +# +# E+PT2 -154.33337122 0.00027021 -154.28523452 0.00030185 -154.14627525 0.00022793 +# E+rPT2 -154.32747397 0.00026108 -154.28013691 0.00029250 -154.14219997 0.00022164 +# Excit. (au) 0.00000000 0.00038214 0.04813670 0.00040513 0.18709597 0.00035351 +# Excit. (eV) 0.00000000 0.01039855 1.30986680 0.01102419 5.09114263 0.00961939 +# ============ ============================= ============================= ============================= + + N_det = 2012491 + N_states = 3 + N_sop = 186051 + + * State 1 + < S^2 > = 2.642253221492685E-011 + E = -154.158850278951 + Variance = 1.03680157597688 + PT norm = 0.187010190793352 + PT2 = -0.174520940270607 + rPT2 = -0.168623695558071 + E+PT2 = -154.333371219222 +/- 2.702133400518919E-004 + E+rPT2 = -154.327473974509 +/- 2.610825492802691E-004 + + * State 2 + < S^2 > = 1.564567657650961E-013 + E = -154.120793647486 + Variance = 1.00571507821050 + PT norm = 0.178861289836098 + PT2 = -0.164440873036614 + rPT2 = -0.159343265118982 + E+PT2 = -154.285234520522 +/- 3.018544773975687E-004 + E+rPT2 = -154.280136912605 +/- 2.924970971700147E-004 + + * State 3 + < S^2 > = 2.540971112590148E-011 + E = -153.998560425743 + Variance = 0.912345392180875 + PT norm = 0.168438605628240 + PT2 = -0.147714824298178 + rPT2 = -0.143639545752189 + E+PT2 = -154.146275250041 +/- 2.279277900759907E-004 + E+rPT2 = -154.142199971495 +/- 2.216395299954965E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.805663146533789E-002 1.03557409363539 + Delta E = 0.160289853207956 4.36171077321874 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.813669869933140E-002 1.30986680131064 + Delta E = 0.187095969180385 5.09114262735740 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.733706190441467E-002 1.28810756731518 + Delta E = 0.185274003013831 5.04156438333224 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.347455037218 + Vee = 148.885266550905 + Vecp = 0.000000000000000E+000 + T = 153.853518600317 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.553434538472 + Vee = 149.094276264257 + Vecp = 0.000000000000000E+000 + T = 153.888545019685 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.613930728534 + Vee = 144.689999357141 + Vecp = 0.000000000000000E+000 + T = 153.475551338605 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2293 -154.35983795 + -0.2872 -154.36021445 + -0.3575 -154.35853732 + -0.4153 -154.36090314 + -0.4734 -154.36395912 + -0.5594 -154.37777376 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2053 -154.31236211 0.04747584 1.29188393 + -0.2679 -154.31104160 0.04917285 1.33806192 + -0.3478 -154.31055566 0.04798165 1.30564773 + -0.4227 -154.31134636 0.04955677 1.34850901 + -0.4839 -154.31242596 0.05153316 1.40228918 + -0.5490 -154.31812892 0.05964484 1.62301940 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2285 -154.17141682 0.18842113 5.12720223 + -0.3141 -154.17172316 0.18849129 5.12911116 + -0.3680 -154.17344143 0.18509588 5.03671752 + -0.4074 -154.17468697 0.18621617 5.06720209 + -0.4427 -154.17592346 0.18803565 5.11671279 + -0.5211 -154.18712998 0.19064377 5.18768335 + =========== =================== =================== =================== + +* Number of unique beta determinants 543642 +* Number of unique alpha determinants 543642 + +.. >>>>> [ RES MEM : 40.196022 GB ] [ VIRT MEM : 45.424629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49778.630260 s ] [ CPU TIME: 3539489.554109 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5118666 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.269417893141508 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1173385058 0.001596 0.118E-01 -153.9980783299 0.000296 0.109E-01 -153.5902082371 0.966695 0.217E+04 + 2 -154.1688282571 0.000016 0.493E-03 -154.0474652849 0.000008 0.243E-03 -153.8939066100 0.282709 0.260E+00 + 3 -154.1786409383 0.075388 0.347E-01 -154.1692520184 0.000003 0.427E-04 -154.0479053420 0.000000 0.353E-04 + 4 -154.2091938918 0.089677 0.106E-02 -154.1693056462 0.000000 0.109E-05 -154.0479412447 0.000000 0.343E-05 + 5 -154.2107595238 0.081498 0.108E-02 -154.1693078664 0.000000 0.107E-06 -154.0479467931 0.000000 0.767E-06 + 6 -154.2106323608 0.069217 0.874E-03 -154.1693080312 0.000000 0.461E-08 -154.0479477145 0.000000 0.404E-07 + 7 -154.2097849880 0.035656 0.123E-02 -154.1693080407 0.000000 0.224E-09 -154.0479478195 0.000000 0.349E-08 + 8 -154.2104414773 0.003488 0.502E-03 -154.1693080411 0.000000 0.167E-10 -154.0479478261 0.000000 0.340E-09 + 9 -154.2113308685 0.000232 0.118E-03 -154.1693080411 0.000000 0.230E-11 -154.0479478266 0.000000 0.121E-09 + 10 -154.2115080233 0.000020 0.906E-05 -154.1693080411 0.000000 0.186E-12 -154.0479478266 0.000000 0.722E-10 + 11 -154.2115320856 0.000003 0.108E-05 -154.1693080411 0.000000 0.213E-13 -154.0479478266 0.000000 0.147E-09 + 12 -154.2115342640 0.000001 0.897E-07 -154.1693080411 0.000000 0.171E-14 -154.0479478265 0.000000 0.152E-09 + 13 -154.2115344808 0.000000 0.213E-07 -154.1693080411 0.000000 0.392E-15 -154.0479478263 0.000000 0.190E-09 + 14 -154.2115345333 0.000000 0.307E-08 -154.1693080411 0.000000 0.636E-16 -154.0479478266 0.000000 0.560E-10 + 1 -154.2115345333 0.000000 0.307E-08 -154.1693080408 0.000000 0.641E-16 -154.0479478265 0.000000 0.560E-10 + 2 -154.2115345397 0.000000 0.505E-09 -154.1693080406 0.000000 0.122E-16 -154.0479478266 0.000000 0.121E-10 + 3 -154.2115345406 0.000000 0.643E-10 -154.1693080406 0.000000 0.226E-17 -154.0479478267 0.000000 0.657E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.669483 GB ] [ VIRT MEM : 50.896576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94159.591345 s ] [ CPU TIME: 6558661.923976 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 39.796585 GB ] [ VIRT MEM : 45.022049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94160.371509 s ] [ CPU TIME: 6558669.338452 s ] <<<<< .. + +* Energy of state 1 -154.2115345405941 +* S^2 of state 1 0.4161895705370850E-09 +* Energy of state 2 -154.1693080406027 +* S^2 of state 2 0.1409020547716756E-16 +* Energy of state 3 -154.0479478266577 +* S^2 of state 3 0.6103569502727499E-10 +* Saved determinants 5118666 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.497805 0.5880654 1.135322 + # Total weight 3.124445 0.5880654 2.324400 + +.. >>>>> [ RES MEM : 38.743649 GB ] [ VIRT MEM : 43.236588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94310.114746 s ] [ CPU TIME: 6560424.071826 s ] <<<<< .. + +* Number of generators 5049342 + +.. >>>>> [ RES MEM : 38.743649 GB ] [ VIRT MEM : 43.236588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94310.126323 s ] [ CPU TIME: 6560424.892047 s ] <<<<< .. + +* Number of selectors 5049342 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2115345405941 +* PT2 Energy denominator -154.1693080406027 +* PT2 Energy denominator -154.0479478266577 + +.. >>>>> [ RES MEM : 44.439457 GB ] [ VIRT MEM : 48.981724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94319.802450 s ] [ CPU TIME: 6560731.747204 s ] <<<<< .. + +* Number of generators 2054506 + +.. >>>>> [ RES MEM : 44.439457 GB ] [ VIRT MEM : 48.981724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94319.807088 s ] [ CPU TIME: 6560731.751779 s ] <<<<< .. + +* Number of selectors 2054506 +* Number of comb teeth 100 +* pt2_n_tasks_max 206 +* Number of tasks 3694280 +* Number of fragmented tasks 95062 +* Number of threads for PT2 72 +* Memory (Gb) 125.4560991474241 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3408831094 0.107E-02 0.8204081809 0.0239096430 5274.0631 + 5 -154.3399541854 0.115E-02 0.8151199409 0.0237396416 5630.1894 + 6 -154.3402013439 0.101E-02 0.8173871653 0.0237876620 6875.9390 + 7 -154.3402633366 0.850E-03 0.8170826704 0.0237947355 7151.4073 + 9 -154.3395708423 0.865E-03 0.8115332023 0.0236848738 7155.4762 + 10 -154.3394546852 0.773E-03 0.8113594999 0.0236440688 7908.5501 + 12 -154.3398415188 0.732E-03 0.8136846064 0.0237144860 8990.1394 + 14 -154.3397824710 0.685E-03 0.8131899095 0.0237055663 9671.7589 + 18 -154.3399214652 0.589E-03 0.8135694304 0.0237412627 9814.4320 + 19 -154.3397520861 0.582E-03 0.8124290964 0.0237187540 10930.4620 + 23 -154.3396982301 0.536E-03 0.8109710924 0.0237301947 11815.8266 + 25 -154.3401182620 0.574E-03 0.8134149784 0.0238119268 12393.3352 + 27 -154.3402916817 0.553E-03 0.8139347689 0.0238593030 13096.5570 + 29 -154.3403172276 0.516E-03 0.8143669445 0.0238566642 13293.7150 + 30 -154.3402494067 0.503E-03 0.8138478492 0.0238488698 13372.9774 + 31 -154.3402726060 0.487E-03 0.8142288848 0.0238525374 13767.3309 + 32 -154.3402314887 0.462E-03 0.8138664315 0.0238498205 13781.7370 + 33 -154.3402739519 0.450E-03 0.8140453442 0.0238594500 15320.1780 + 39 -154.3401910275 0.386E-03 0.8146094434 0.0238112352 16345.3132 + 41 -154.3401546763 0.369E-03 0.8144341045 0.0238031453 16622.0313 + 42 -154.3401655967 0.360E-03 0.8145955108 0.0238022563 19120.2859 + 52 -154.3402227728 0.312E-03 0.8148455529 0.0238207752 19735.8596 + 53 -154.3401603064 0.312E-03 0.8144643779 0.0238095027 19801.6214 + 55 -154.3400796819 0.307E-03 0.8133888303 0.0238078636 20211.6710 + 58 -154.3400437070 0.304E-03 0.8131571001 0.0238001668 20222.8860 + 62 -154.3400510446 0.296E-03 0.8128474497 0.0238130195 21096.2341 + 63 -154.3400636843 0.291E-03 0.8127815343 0.0238164714 21325.7823 + 68 -154.3401202418 0.274E-03 0.8130117219 0.0238286445 21386.7882 + 69 -154.3401548671 0.272E-03 0.8133732076 0.0238305715 22193.7830 + 74 -154.3402721635 0.261E-03 0.8145064369 0.0238431626 22880.0231 + 78 -154.3403083530 0.273E-03 0.8152969604 0.0238372021 23614.2789 + 80 -154.3403381272 0.267E-03 0.8154211177 0.0238432232 24026.6270 + 83 -154.3403758687 0.259E-03 0.8158654257 0.0238451617 24215.5565 + 86 -154.3404057460 0.261E-03 0.8162871680 0.0238446271 24712.1507 + 89 -154.3404475840 0.263E-03 0.8167657655 0.0238475553 25665.1540 + 91 -154.3404482141 0.259E-03 0.8167610181 0.0238476322 25802.5970 + 95 -154.3405462229 0.257E-03 0.8174249363 0.0238631520 26055.4041 + 96 -154.3405489642 0.255E-03 0.8174559736 0.0238635524 26068.0162 + 98 -154.3404869738 0.249E-03 0.8172554716 0.0238464433 26165.9463 + 100 -154.3405488571 0.249E-03 0.8176809731 0.0238568086 27053.4779 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 40.562019 GB ] [ VIRT MEM : 46.620148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121405.970099 s ] [ CPU TIME: 8501762.601784 s ] <<<<< .. + +* Number of generators 520099 + +.. >>>>> [ RES MEM : 40.562019 GB ] [ VIRT MEM : 46.620148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121405.971476 s ] [ CPU TIME: 8501762.603104 s ] <<<<< .. + +* Number of selectors 520099 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* Number of tasks 930443 +* Number of fragmented tasks 52375 +* Number of threads for PT2 72 +* Memory (Gb) 125.3398236473277 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2905259884 0.870E-03 0.7899281288 0.0217788968 1493.1885 + 5 -154.2886834522 0.147E-02 0.7803769534 0.0214035905 1522.7282 + 6 -154.2886108526 0.115E-02 0.7787635936 0.0214139660 2353.7229 + 8 -154.2897652384 0.117E-02 0.7893298057 0.0215374310 2432.8568 + 11 -154.2903177350 0.102E-02 0.7887504643 0.0217237745 3071.9908 + 12 -154.2903104958 0.933E-03 0.7883783775 0.0217239372 3409.7608 + 13 -154.2902305985 0.860E-03 0.7882975553 0.0216963169 3568.6339 + 17 -154.2898730246 0.723E-03 0.7838517496 0.0216828387 3898.0347 + 24 -154.2887151052 0.642E-03 0.7754670198 0.0215095107 3912.4878 + 25 -154.2885840573 0.630E-03 0.7746777633 0.0214799500 4065.0919 + 26 -154.2887149520 0.619E-03 0.7764877207 0.0214827535 4260.2550 + 29 -154.2891902319 0.617E-03 0.7805544843 0.0215445834 4783.1048 + 31 -154.2890424531 0.613E-03 0.7797187872 0.0215141445 4804.0835 + 33 -154.2890369583 0.576E-03 0.7792091320 0.0215256787 4903.0460 + 34 -154.2890504854 0.571E-03 0.7791628928 0.0215352687 5090.5488 + 35 -154.2890274606 0.555E-03 0.7792636393 0.0215236777 5103.0758 + 36 -154.2890537989 0.540E-03 0.7797017837 0.0215198810 5439.4787 + 37 -154.2892100560 0.548E-03 0.7809390200 0.0215427939 5606.7688 + 40 -154.2893230538 0.519E-03 0.7818406806 0.0215604993 5740.9318 + 41 -154.2892896942 0.507E-03 0.7818082459 0.0215495528 5863.6158 + 42 -154.2894413426 0.509E-03 0.7827054343 0.0215804815 5929.3228 + 43 -154.2893983117 0.499E-03 0.7821793806 0.0215777614 5991.4353 + 46 -154.2892436564 0.476E-03 0.7805465835 0.0215646034 6141.4108 + 47 -154.2892206919 0.467E-03 0.7806743983 0.0215545356 7738.5582 + 68 -154.2893385052 0.347E-03 0.7824144893 0.0215629845 7835.4779 + 71 -154.2893462667 0.325E-03 0.7821666082 0.0215694739 8373.5749 + 76 -154.2894128635 0.314E-03 0.7823718310 0.0215849730 8460.4758 + 77 -154.2894291307 0.310E-03 0.7824127971 0.0215879132 8676.5719 + 80 -154.2893602741 0.303E-03 0.7816297707 0.0215824344 9141.0908 + 86 -154.2893511151 0.283E-03 0.7813978934 0.0215860457 9160.5071 + 87 -154.2893773651 0.281E-03 0.7816633038 0.0215881516 9184.3788 + 88 -154.2893341278 0.281E-03 0.7812566430 0.0215840452 9204.5642 + 89 -154.2893969307 0.285E-03 0.7819303308 0.0215896874 10219.6347 + 97 -154.2893109754 0.274E-03 0.7812074774 0.0215773253 10346.8979 + 104 -154.2893218370 0.269E-03 0.7810114092 0.0215838997 10457.9766 + 105 -154.2893259277 0.267E-03 0.7810486228 0.0215843362 11320.5813 + 113 -154.2892761338 0.254E-03 0.7806899592 0.0215768381 11763.2057 + 126 -154.2893849993 0.244E-03 0.7819963964 0.0215819780 11909.3208 + 128 -154.2893987909 0.240E-03 0.7822101138 0.0215817765 12171.1679 + 131 -154.2894154939 0.236E-03 0.7820975303 0.0215884186 12300.4759 + 132 -154.2893931322 0.235E-03 0.7819791546 0.0215844112 12303.7578 + 137 -154.2894160179 0.237E-03 0.7823402746 0.0215851848 12377.1120 + 138 -154.2893995762 0.236E-03 0.7821837156 0.0215826705 12502.1787 + 139 -154.2894060080 0.234E-03 0.7822311923 0.0215835633 12554.7509 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.769569 GB ] [ VIRT MEM : 44.882908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133993.165809 s ] [ CPU TIME: 9404222.966879 s ] <<<<< .. + +* Number of generators 2486405 + +.. >>>>> [ RES MEM : 38.769569 GB ] [ VIRT MEM : 44.882908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133993.171357 s ] [ CPU TIME: 9404222.972366 s ] <<<<< .. + +* Number of selectors 2486405 +* Number of comb teeth 100 +* pt2_n_tasks_max 249 +* Number of tasks 4036931 +* Number of fragmented tasks 87051 +* Number of threads for PT2 72 +* Memory (Gb) 125.4888252926990 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1533448149 0.289E-02 0.7060526691 0.0184004266 5604.4071 + 4 -154.1545570707 0.236E-02 0.7125617286 0.0186237747 6887.0230 + 5 -154.1536507650 0.203E-02 0.7048685330 0.0185143463 7855.0268 + 8 -154.1530213486 0.129E-02 0.7024251937 0.0183683022 8849.4696 + 11 -154.1528890885 0.107E-02 0.7023514771 0.0183008537 10132.8242 + 12 -154.1528814445 0.100E-02 0.7035573820 0.0182809206 10463.2126 + 14 -154.1526373797 0.872E-03 0.7026807764 0.0182239851 11711.4749 + 17 -154.1525478671 0.841E-03 0.7020728690 0.0182062860 11778.6539 + 19 -154.1526000264 0.766E-03 0.7020435715 0.0182252192 12360.2880 + 23 -154.1522384135 0.656E-03 0.6982514665 0.0181916637 13266.3608 + 24 -154.1521123156 0.641E-03 0.6971110804 0.0181724524 13772.4009 + 27 -154.1519265729 0.615E-03 0.6955217092 0.0181562170 14302.2609 + 28 -154.1518145492 0.603E-03 0.6950230537 0.0181304568 14941.1848 + 29 -154.1519727187 0.603E-03 0.6956760593 0.0181672783 16597.3730 + 32 -154.1521084702 0.552E-03 0.6961782551 0.0181998164 18240.9925 + 35 -154.1521417670 0.508E-03 0.6975967011 0.0181822537 18469.0147 + 36 -154.1523160857 0.524E-03 0.6986428601 0.0182161173 19657.7909 + 42 -154.1524529692 0.460E-03 0.6998130640 0.0182424295 20268.4343 + 45 -154.1524958672 0.438E-03 0.7000091253 0.0182554991 21021.2655 + 49 -154.1526859063 0.410E-03 0.7016005217 0.0182877082 21421.2038 + 50 -154.1527363478 0.405E-03 0.7021389797 0.0182925383 21446.6144 + 51 -154.1527264437 0.397E-03 0.7017693006 0.0182962471 23168.1277 + 55 -154.1527556436 0.353E-03 0.7017056776 0.0183033996 23242.2620 + 60 -154.1526860839 0.338E-03 0.7006969262 0.0183010726 23280.9519 + 67 -154.1525943556 0.292E-03 0.7002182594 0.0182833126 25034.2337 + 74 -154.1526449828 0.282E-03 0.6998871425 0.0183023446 26450.4339 + 80 -154.1526585534 0.264E-03 0.6993616312 0.0183131728 27231.6387 + 82 -154.1526512237 0.263E-03 0.6992389694 0.0183129385 28414.4807 + 86 -154.1527781059 0.250E-03 0.6998794669 0.0183380212 30232.8677 + 100 -154.1528101051 0.213E-03 0.6998164289 0.0183430286 32093.6048 + 118 -154.1527105522 0.197E-03 0.6992400927 0.0183192544 32334.2270 + 119 -154.1527190272 0.196E-03 0.6992779412 0.0183203610 32447.7139 + 120 -154.1527152365 0.194E-03 0.6992620684 0.0183196422 32720.1551 + 123 -154.1526870392 0.192E-03 0.6989902551 0.0183188086 32791.2655 + 124 -154.1526888602 0.190E-03 0.6990716468 0.0183183924 33238.5796 +========== ================= =========== =============== =============== ================= + n_d = 8865789 + Using pt2-matching weight in selection + # PT2 weight 1.497805 0.5880654 1.135322 + # Total weight 3.124445 0.5880654 2.324400 + +.. >>>>> [ RES MEM : 41.080399 GB ] [ VIRT MEM : 45.126240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167270.731691 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5049342 + +.. >>>>> [ RES MEM : 41.080399 GB ] [ VIRT MEM : 45.126240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167270.742360 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5049342 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 2.232978 0.8548450 0.5238756 + # Total weight 4.658027 0.8548450 1.072556 +* Correlation ratio 0.8195532927724788 + +Summary at N_det = 5118666 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.21153454 -154.16930804 -154.04794783 +# Excit. (au) 0.00000000 0.04222650 0.16358671 +# Excit. (eV) 0.00000000 1.14904204 4.45142296 +# PT2 -0.12896184 0.00024342 -0.12010404 0.00023270 -0.10474103 0.00019006 +# rPT2 -0.12595781 0.00023775 -0.11756626 0.00022778 -0.10285686 0.00018664 +# +# E+PT2 -154.34049638 0.00024342 -154.28941208 0.00023270 -154.15268886 0.00019006 +# E+rPT2 -154.33749235 0.00023775 -154.28687430 0.00022778 -154.15080469 0.00018664 +# Excit. (au) 0.00000000 0.00034425 0.05108430 0.00033675 0.18780752 0.00030883 +# Excit. (eV) 0.00000000 0.00936759 1.39007526 0.00916356 5.11050492 0.00840374 +# ============ ============================= ============================= ============================= + + N_det = 5118666 + N_states = 3 + N_sop = 435117 + + * State 1 + < S^2 > = 4.161895705370850E-010 + E = -154.211534540594 + Variance = 0.817328028307726 + PT norm = 0.154432753498290 + PT2 = -0.128961839644022 + rPT2 = -0.125957811913270 + E+PT2 = -154.340496380238 +/- 2.434231534036223E-004 + E+rPT2 = -154.337492352507 +/- 2.377528721394133E-004 + + * State 2 + < S^2 > = 1.409020547716756E-017 + E = -154.169308040603 + Variance = 0.782247766933984 + PT norm = 0.146921347601721 + PT2 = -0.120104035514608 + rPT2 = -0.117566263968596 + E+PT2 = -154.289412076117 +/- 2.326988641956304E-004 + E+rPT2 = -154.286874304571 +/- 2.277819889731222E-004 + + * State 3 + < S^2 > = 6.103569502727499E-011 + E = -154.047947826658 + Variance = 0.699071646796079 + PT norm = 0.135345455784741 + PT2 = -0.104741033562264 + rPT2 = -0.102856861217291 + E+PT2 = -154.152688860220 +/- 1.900581548621523E-004 + E+rPT2 = -154.150804687875 +/- 1.866392243136485E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.222649999141481E-002 1.14904204004058 + Delta E = 0.163586713936411 4.45142295817186 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.108430412082897E-002 1.39007526157708 + Delta E = 0.187807520018169 5.11050491943479 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.061804793609781E-002 1.37738777959790 + Delta E = 0.186687664632387 5.08003209035138 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.513669163023 + Vee = 148.920919823642 + Vecp = 0.000000000000000E+000 + T = 153.931395191742 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.650444585589 + Vee = 149.082446554233 + Vecp = 0.000000000000000E+000 + T = 153.948870383709 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.727590564653 + Vee = 144.687766038680 + Vecp = 0.000000000000000E+000 + T = 153.542057092272 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1686 -154.36706851 + -0.2293 -154.36333068 + -0.2872 -154.36242295 + -0.3575 -154.36077051 + -0.4153 -154.36189874 + -0.4734 -154.36383193 + -0.5594 -154.37366371 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1593 -154.30583426 0.06123425 1.66626956 + -0.2053 -154.30871009 0.05462059 1.48630265 + -0.2679 -154.30938473 0.05303822 1.44324413 + -0.3478 -154.30960923 0.05116128 1.39216986 + -0.4227 -154.31037086 0.05152788 1.40214557 + -0.4839 -154.31129464 0.05253729 1.42961315 + -0.5490 -154.31560466 0.05805905 1.57986781 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1436 -154.17250640 0.19456211 5.29430677 + -0.2285 -154.17185054 0.19148015 5.21044228 + -0.3141 -154.17190097 0.19052198 5.18436904 + -0.3680 -154.17294577 0.18782474 5.11097345 + -0.4074 -154.17378655 0.18811219 5.11879554 + -0.4427 -154.17465369 0.18917824 5.14780419 + -0.5211 -154.18212628 0.19153743 5.21200104 + =========== =================== =================== =================== + +* Number of unique beta determinants 1194923 +* Number of unique alpha determinants 1194923 + +.. >>>>> [ RES MEM : 48.507866 GB ] [ VIRT MEM : 55.346542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178952.438262 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 12915471 +* Number of threads for diagonalization 72 +* Memory(Gb) 22.58167499303818 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8693111848 0.203366 0.679E+00 -153.8278716561 0.117358 0.149E+00 -150.9844349428 0.022193 0.253E+05 + 2 -154.1613189981 0.002197 0.839E-01 -154.0473900041 0.001738 0.176E-01 -153.8527492296 0.008305 0.204E+01 + 3 -154.2323101505 0.000767 0.233E-02 -154.1795539716 0.000961 0.537E-02 -154.0635677210 0.000457 0.776E-03 + 4 -154.2371694890 0.000242 0.697E-03 -154.1947956636 0.000011 0.229E-03 -154.0649529628 0.000072 0.125E-03 + 5 -154.2384244920 0.000037 0.129E-03 -154.1952736474 0.000001 0.200E-04 -154.0651588779 0.000013 0.132E-04 + 6 -154.2388121136 0.000020 0.330E-04 -154.1953137925 0.000000 0.163E-05 -154.0651928061 0.000008 0.385E-05 + 7 -154.2388801165 0.000012 0.448E-05 -154.1953166128 0.000000 0.116E-06 -154.0651991847 0.000006 0.446E-06 + 8 -154.2388914183 0.000012 0.698E-06 -154.1953168679 0.000000 0.107E-07 -154.0652003038 0.000006 0.173E-06 + 9 -154.2388927664 0.000009 0.279E-06 -154.1953168886 0.000000 0.637E-09 -154.0652005292 0.000005 0.797E-07 + 10 -154.2388928227 0.000004 0.181E-06 -154.1953168902 0.000000 0.636E-10 -154.0652005847 0.000006 0.281E-07 + 11 -154.2388928992 0.000001 0.546E-07 -154.1953168904 0.000000 0.384E-11 -154.0652006040 0.000006 0.510E-07 + 12 -154.2388929877 0.000000 0.121E-07 -154.1953168904 0.000000 0.324E-12 -154.0652006028 0.000006 0.503E-07 + 13 -154.2388930170 0.000000 0.349E-08 -154.1953168904 0.000000 0.159E-13 -154.0652005971 0.000006 0.483E-07 + 14 -154.2388930258 0.000000 0.547E-09 -154.1953168904 0.000000 0.100E-14 -154.0652005894 0.000005 0.460E-07 + 1 -154.2388930258 0.000000 0.547E-09 -154.1953168904 0.000000 0.100E-14 -154.0652005895 0.000005 0.460E-07 + 2 -154.2388930271 0.000000 0.129E-09 -154.1953168904 0.000000 0.123E-15 -154.0652005773 0.000005 0.588E-07 + 3 -154.2388930274 0.000000 0.326E-10 -154.1953168904 0.000000 0.218E-16 -154.0652005213 0.000003 0.665E-07 + 4 -154.2388930274 0.000000 0.872E-11 -154.1953168904 0.000000 0.159E-16 -154.0652005077 0.000002 0.740E-07 + 5 -154.2388930275 0.000000 0.349E-11 -154.1953168904 0.000000 0.560E-17 -154.0652006012 0.000001 0.107E-06 + 6 -154.2388930275 0.000000 0.750E-12 -154.1953168904 0.000000 0.728E-18 -154.0652006178 0.000000 0.308E-07 + 7 -154.2388930275 0.000000 0.767E-13 -154.1953168904 0.000000 0.858E-19 -154.0652006106 0.000000 0.377E-08 + 8 -154.2388930275 0.000000 0.817E-14 -154.1953168904 0.000000 0.289E-19 -154.0652006113 0.000000 0.296E-09 + 9 -154.2388930275 -0.000000 0.106E-14 -154.1953168904 0.000000 0.232E-19 -154.0652006118 0.000000 0.624E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 63.151421 GB ] [ VIRT MEM : 69.991222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444445.241681 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.332481 GB ] [ VIRT MEM : 55.170895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444447.157585 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2388930274598 +* S^2 of state 1 -0.1796924440648392E-13 +* Energy of state 2 -154.1953168903698 +* S^2 of state 2 0.7374611291154184E-18 +* Energy of state 3 -154.0652006117918 +* S^2 of state 3 0.3008670386115205E-09 +* Saved determinants 12915471 + Using pt2-matching weight in selection + # PT2 weight 2.232978 0.8548450 0.5238756 + # Total weight 4.754538 0.8548450 1.080905 + +.. >>>>> [ RES MEM : 46.160114 GB ] [ VIRT MEM : 51.114437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444815.378467 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 12701414 + +.. >>>>> [ RES MEM : 46.160114 GB ] [ VIRT MEM : 51.114437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444815.406303 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 12701414 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2388930274598 +* PT2 Energy denominator -154.1953168903698 +* PT2 Energy denominator -154.0652006117918 + +.. >>>>> [ RES MEM : 49.493351 GB ] [ VIRT MEM : 54.547066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444831.019074 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 6214423 + +.. >>>>> [ RES MEM : 49.493351 GB ] [ VIRT MEM : 54.547066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444831.032180 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 6214423 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9191551 +* Number of fragmented tasks 118676 +* Number of threads for PT2 28 +* Memory (Gb) 119.0523829728737 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3482759455 0.847E-03 0.7303306250 0.0189798104 11977.5580 + 4 -154.3484125333 0.531E-03 0.7362845907 0.0189358746 13674.1225 + 5 -154.3486301644 0.491E-03 0.7353273941 0.0189760757 15342.4935 + 6 -154.3497979913 0.129E-02 0.7424554589 0.0191768545 17730.3850 + 7 -154.3496684465 0.109E-02 0.7406009261 0.0191630602 18228.1233 + 8 -154.3499445926 0.984E-03 0.7413887570 0.0192306490 20588.8500 + 9 -154.3493740008 0.111E-02 0.7368493564 0.0191389142 21682.3296 + 10 -154.3490576032 0.104E-02 0.7359401818 0.0190663430 22651.0434 + 11 -154.3491084064 0.943E-03 0.7363655736 0.0190695510 22857.2932 + 12 -154.3489604709 0.872E-03 0.7347802287 0.0190609427 25229.2867 + 13 -154.3490178398 0.786E-03 0.7352443630 0.0190701215 26018.7300 + 14 -154.3489071738 0.735E-03 0.7345150335 0.0190463450 26846.2945 + 15 -154.3490529175 0.700E-03 0.7352529057 0.0190739225 27565.1091 + 16 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0.422E-03 0.7220079587 0.0188998988 57729.0440 + 52 -154.3476349624 0.415E-03 0.7222269080 0.0189057695 58400.9442 + 54 -154.3475792453 0.402E-03 0.7219278112 0.0188970386 58812.1319 + 55 -154.3475175053 0.400E-03 0.7216043146 0.0188832916 60627.5076 + 58 -154.3476619623 0.390E-03 0.7227530779 0.0189042689 61517.0101 + 60 -154.3477267545 0.383E-03 0.7232431285 0.0189156799 61818.7488 + 61 -154.3476467057 0.376E-03 0.7227833904 0.0188994009 62117.8718 + 62 -154.3477275878 0.378E-03 0.7232176720 0.0189142615 64236.5182 + 67 -154.3476502272 0.356E-03 0.7227071102 0.0188992084 66046.6661 + 69 -154.3477373460 0.351E-03 0.7233842020 0.0189110343 67478.4187 + 72 -154.3477923453 0.340E-03 0.7235471978 0.0189222811 67980.5417 + 73 -154.3477982543 0.336E-03 0.7238076102 0.0189201366 68989.1987 + 74 -154.3477810196 0.332E-03 0.7237347107 0.0189156534 69510.9787 + 76 -154.3478159431 0.325E-03 0.7241324659 0.0189200675 70351.8517 + 77 -154.3477853070 0.323E-03 0.7238172863 0.0189171701 71353.8598 + 78 -154.3477729047 0.319E-03 0.7237429868 0.0189153951 71846.7751 + 80 -154.3477568182 0.304E-03 0.7237332831 0.0189118213 73529.4605 + 82 -154.3477303755 0.298E-03 0.7235346940 0.0189080864 74169.3054 + 84 -154.3477402776 0.292E-03 0.7233334677 0.0189146131 74732.3694 + 85 -154.3477487241 0.289E-03 0.7234461227 0.0189145377 75879.3927 + 86 -154.3477288137 0.286E-03 0.7232192042 0.0189147574 76628.2660 + 89 -154.3476761215 0.280E-03 0.7226699701 0.0189101524 78110.9499 + 91 -154.3476908200 0.282E-03 0.7228873926 0.0189091477 78899.6560 + 93 -154.3476893395 0.279E-03 0.7226893746 0.0189119210 79155.2137 + 95 -154.3477273408 0.274E-03 0.7229149143 0.0189185134 79535.5566 + 96 -154.3477139846 0.272E-03 0.7227040998 0.0189190841 81527.8073 + 98 -154.3476534243 0.270E-03 0.7223802375 0.0189076297 81733.8045 + 100 -154.3476696899 0.265E-03 0.7226455935 0.0189091687 82808.6298 + 103 -154.3476798705 0.260E-03 0.7230473085 0.0189051407 83458.7510 + 104 -154.3476987390 0.254E-03 0.7230647171 0.0189131071 84575.3539 + 106 -154.3477050140 0.250E-03 0.7231385380 0.0189135454 84599.5805 + 107 -154.3476839200 0.248E-03 0.7229619944 0.0189102459 85466.6291 + 109 -154.3476960742 0.248E-03 0.7230909274 0.0189115020 85984.6360 + 111 -154.3476365622 0.247E-03 0.7226544155 0.0189025502 87298.9721 + 112 -154.3476421835 0.245E-03 0.7227550923 0.0189015650 87654.2508 + 113 -154.3476358183 0.243E-03 0.7226545233 0.0189016073 87738.6156 + 114 -154.3476588775 0.242E-03 0.7227787120 0.0189051773 89318.9676 + 118 -154.3476589853 0.237E-03 0.7228664433 0.0189013109 90364.8691 + 120 -154.3476647171 0.233E-03 0.7228293498 0.0189024600 90892.3419 + 122 -154.3476366201 0.231E-03 0.7226234767 0.0188977689 91335.2349 + 123 -154.3476344245 0.229E-03 0.7225268334 0.0188999445 93232.9490 + 125 -154.3476731741 0.227E-03 0.7228926797 0.0189049655 94213.5018 + 126 -154.3476740326 0.225E-03 0.7228182413 0.0189064172 95248.0124 + 130 -154.3476863419 0.216E-03 0.7230317928 0.0189044289 95314.0883 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 55.756512 GB ] [ VIRT MEM : 60.854252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540278.394571 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 1035477 + +.. >>>>> [ RES MEM : 55.756512 GB ] [ VIRT MEM : 60.854252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540278.397041 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 1035477 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1813625 +* Number of fragmented tasks 62846 +* Number of threads for PT2 27 +* Memory (Gb) 114.4404510475323 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2907474431 0.108E-02 0.6571602941 0.0159862387 3183.3557 + 4 -154.2926243807 0.218E-02 0.6666058020 0.0163826253 3484.4860 + 5 -154.2927932698 0.176E-02 0.6687476199 0.0163727427 4766.8506 + 8 -154.2920914934 0.113E-02 0.6583894997 0.0163448619 5265.2690 + 9 -154.2928711209 0.112E-02 0.6646216139 0.0164641973 5490.2078 + 10 -154.2930908294 0.102E-02 0.6655510843 0.0164990813 5869.5225 + 11 -154.2930363545 0.921E-03 0.6652234319 0.0164971571 6407.0955 + 12 -154.2932064100 0.857E-03 0.6669383081 0.0165221004 6678.1214 + 13 -154.2928954466 0.848E-03 0.6643054101 0.0164825784 6747.7310 + 14 -154.2928447501 0.786E-03 0.6640022507 0.0164681790 7723.5005 + 17 -154.2928201285 0.790E-03 0.6645853670 0.0164393250 8025.7665 + 18 -154.2927358208 0.749E-03 0.6642804311 0.0164126828 8318.7758 + 19 -154.2927387606 0.708E-03 0.6637450516 0.0164242752 8747.2455 + 20 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87 -154.2926126532 0.289E-03 0.6634856767 0.0164155131 25382.3952 + 89 -154.2926472463 0.285E-03 0.6638123721 0.0164198493 25824.2431 + 90 -154.2926962239 0.280E-03 0.6641225444 0.0164268121 26190.5160 + 92 -154.2926248647 0.279E-03 0.6634778340 0.0164189873 26248.9210 + 93 -154.2926301082 0.276E-03 0.6635433177 0.0164196959 26919.7089 + 97 -154.2925768780 0.269E-03 0.6635915233 0.0164052136 27054.9682 + 98 -154.2925820532 0.266E-03 0.6636697913 0.0164048978 27261.8415 + 100 -154.2925871696 0.263E-03 0.6637009978 0.0164055927 27427.4107 + 101 -154.2925750371 0.260E-03 0.6635816695 0.0164037629 27871.9120 + 103 -154.2925512161 0.257E-03 0.6635075334 0.0163982414 27994.4953 + 104 -154.2925554617 0.254E-03 0.6636175503 0.0163976900 28616.5021 + 107 -154.2925506098 0.255E-03 0.6633872482 0.0164002808 28901.3259 + 109 -154.2925559436 0.250E-03 0.6636472763 0.0163971920 29173.3569 + 111 -154.2925651846 0.246E-03 0.6635022124 0.0164034297 29468.3508 + 112 -154.2925717310 0.243E-03 0.6635618697 0.0164039312 29553.7365 + 113 -154.2926197541 0.246E-03 0.6639581149 0.0164128558 29755.1791 + 114 -154.2926294550 0.244E-03 0.6641337211 0.0164123328 30391.3213 + 119 -154.2926661799 0.236E-03 0.6643398558 0.0164199025 30420.0719 + 120 -154.2926699406 0.234E-03 0.6644007058 0.0164190736 30926.3000 + 122 -154.2926627196 0.230E-03 0.6643407523 0.0164182461 32071.3882 + 127 -154.2925308539 0.216E-03 0.6633650026 0.0163977022 32114.3423 + 128 -154.2925095381 0.216E-03 0.6631975551 0.0163947479 32470.1245 + 129 -154.2925280242 0.215E-03 0.6634499682 0.0163955287 32924.4000 + 131 -154.2925581691 0.213E-03 0.6635787905 0.0164016117 33276.5927 + 136 -154.2925780596 0.210E-03 0.6639023287 0.0164017355 33468.9899 + 137 -154.2925636071 0.209E-03 0.6636900861 0.0164015349 33740.6112 + 138 -154.2925411682 0.209E-03 0.6634702295 0.0163992964 34228.0300 + 142 -154.2925202493 0.204E-03 0.6630097439 0.0164008670 34490.0937 + 143 -154.2925219984 0.202E-03 0.6630523180 0.0164001787 34820.2042 + 145 -154.2925013439 0.196E-03 0.6630767591 0.0163911614 34848.8742 + 146 -154.2925325516 0.197E-03 0.6632181599 0.0163987166 35163.3389 + 147 -154.2925548038 0.197E-03 0.6634890388 0.0163990775 35353.3923 + 148 -154.2925466405 0.196E-03 0.6634256518 0.0163971202 35618.8982 + 149 -154.2925429567 0.195E-03 0.6633634279 0.0163968585 35916.8491 + 151 -154.2925416079 0.192E-03 0.6634993466 0.0163943945 37070.1301 + 152 -154.2925212062 0.192E-03 0.6633084447 0.0163915069 37073.7408 + 156 -154.2924922256 0.190E-03 0.6631488234 0.0163866039 37091.1448 + 157 -154.2925124509 0.190E-03 0.6632997147 0.0163901239 38043.7538 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 54.029106 GB ] [ VIRT MEM : 59.042099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 578335.691031 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5483592 + +.. >>>>> [ RES MEM : 54.029106 GB ] [ VIRT MEM : 59.042099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 578335.703283 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5483592 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7772247 +* Number of fragmented tasks 98860 +* Number of threads for PT2 27 +* Memory (Gb) 114.7639821389318 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1576857366 0.817E-03 0.6426040195 0.0153697708 10759.4504 + 4 -154.1566388431 0.128E-02 0.6289641703 0.0153164233 12320.6898 + 5 -154.1569129315 0.101E-02 0.6294222515 0.0153751195 14021.0918 + 6 -154.1568243044 0.820E-03 0.6293843752 0.0153470123 16787.8502 + 7 -154.1567018336 0.698E-03 0.6282879555 0.0153262489 18185.4563 + 8 -154.1574123998 0.938E-03 0.6326095243 0.0154503105 18651.2780 + 9 -154.1572168430 0.854E-03 0.6325264911 0.0153979004 21577.1416 + 10 -154.1573742461 0.793E-03 0.6339933863 0.0154082500 21702.1123 + 11 -154.1575597902 0.740E-03 0.6361285846 0.0154248763 23054.3506 + 12 -154.1578634679 0.743E-03 0.6386488874 0.0154681865 23821.0667 + 13 -154.1579932826 0.677E-03 0.6401805230 0.0154805178 25137.5381 + 14 -154.1576874867 0.699E-03 0.6382066516 0.0154309515 25940.6006 + 15 -154.1574774342 0.684E-03 0.6365628541 0.0153979356 27275.2713 + 18 -154.1566611710 0.705E-03 0.6304051025 0.0152718853 28603.5484 + 19 -154.1564834787 0.690E-03 0.6293013293 0.0152420095 29883.8954 + 20 -154.1565921003 0.663E-03 0.6298770505 0.0152620093 33060.3176 + 23 -154.1565528886 0.578E-03 0.6298961930 0.0152518026 33214.0358 + 24 -154.1567409647 0.585E-03 0.6317637422 0.0152664606 34051.2012 + 25 -154.1567087293 0.561E-03 0.6316374783 0.0152591787 34919.8880 + 27 -154.1567463742 0.543E-03 0.6312526806 0.0152824376 35490.0029 + 28 -154.1569111794 0.549E-03 0.6328375363 0.0153042290 37482.6288 + 29 -154.1568562436 0.517E-03 0.6326023461 0.0152963643 37745.3882 + 30 -154.1567994654 0.502E-03 0.6319936342 0.0152903783 38778.8931 + 31 -154.1567542410 0.488E-03 0.6315572365 0.0152889598 39833.7765 + 32 -154.1568379341 0.480E-03 0.6324808424 0.0152916969 41388.4642 + 33 -154.1567795164 0.469E-03 0.6317676196 0.0152899651 41993.2504 + 34 -154.1567156660 0.459E-03 0.6312439822 0.0152802440 42747.0399 + 35 -154.1567088057 0.446E-03 0.6312379104 0.0152774230 43295.6024 + 36 -154.1568100442 0.445E-03 0.6322680441 0.0152856599 45069.3184 + 38 -154.1568773878 0.424E-03 0.6324396273 0.0153054420 46119.9108 + 39 -154.1569139359 0.415E-03 0.6327678239 0.0153150834 46892.3382 + 41 -154.1569557934 0.395E-03 0.6329665089 0.0153240963 47436.3837 + 42 -154.1569494584 0.386E-03 0.6330353398 0.0153201224 48242.0393 + 43 -154.1569927590 0.379E-03 0.6337778532 0.0153188018 50432.7427 + 46 -154.1570207587 0.354E-03 0.6345893630 0.0153179860 50492.2166 + 47 -154.1570245557 0.346E-03 0.6344258590 0.0153219847 51439.5078 + 48 -154.1570050887 0.340E-03 0.6341567147 0.0153211296 52462.9201 + 49 -154.1569950640 0.345E-03 0.6338601287 0.0153225124 53173.2661 + 50 -154.1569625709 0.340E-03 0.6334276039 0.0153202522 54902.8527 + 52 -154.1570400028 0.338E-03 0.6340637063 0.0153308836 55853.9936 + 54 -154.1571208645 0.333E-03 0.6351156086 0.0153344369 58132.9840 + 58 -154.1573697050 0.322E-03 0.6376998177 0.0153571140 59309.2766 + 61 -154.1573699790 0.313E-03 0.6374374865 0.0153628095 60873.8549 + 63 -154.1573628648 0.307E-03 0.6371680438 0.0153678028 61636.9057 + 67 -154.1574083452 0.295E-03 0.6379672030 0.0153662152 63215.9882 + 69 -154.1574681947 0.291E-03 0.6386594407 0.0153686124 64005.7852 + 71 -154.1574937717 0.284E-03 0.6386762055 0.0153775085 64343.3096 + 73 -154.1574883701 0.278E-03 0.6386488681 0.0153777983 64515.4722 + 74 -154.1575078811 0.275E-03 0.6388332356 0.0153801936 66172.1215 + 77 -154.1574555047 0.266E-03 0.6383206989 0.0153726634 66350.5974 + 78 -154.1574024090 0.262E-03 0.6382738909 0.0153585328 68323.6363 + 80 -154.1574319780 0.256E-03 0.6385034010 0.0153618496 68887.9208 + 81 -154.1574141546 0.254E-03 0.6383511822 0.0153594162 69815.1602 + 84 -154.1574135802 0.247E-03 0.6382582018 0.0153603069 71252.1933 + 86 -154.1573870050 0.245E-03 0.6378825905 0.0153587910 71476.1256 + 87 -154.1573713731 0.243E-03 0.6377663499 0.0153569070 71604.3281 + 89 -154.1573622088 0.238E-03 0.6377416892 0.0153558959 73511.2583 + 91 -154.1573987132 0.234E-03 0.6380624776 0.0153599734 74529.2499 + 95 -154.1575312695 0.232E-03 0.6392134848 0.0153762483 75653.7820 + 96 -154.1575581695 0.231E-03 0.6393585193 0.0153829174 76386.0609 + 100 -154.1575888800 0.226E-03 0.6397241910 0.0153844940 77091.9403 + 103 -154.1575793213 0.220E-03 0.6396458505 0.0153824123 78855.7435 + 104 -154.1576067299 0.220E-03 0.6398918467 0.0153861435 79887.8354 + 105 -154.1576261146 0.219E-03 0.6401290184 0.0153881798 80645.0324 + 110 -154.1576752058 0.216E-03 0.6406522762 0.0153901015 81037.7573 + 112 -154.1576900118 0.221E-03 0.6408158880 0.0153907015 81257.3888 + 113 -154.1576594821 0.221E-03 0.6404716319 0.0153882278 82329.9422 + 114 -154.1576697802 0.219E-03 0.6405762759 0.0153890784 83909.2183 + 118 -154.1576967972 0.216E-03 0.6409583795 0.0153889801 84351.1977 + 120 -154.1576778489 0.216E-03 0.6408704109 0.0153850707 85057.8015 + 123 -154.1576360976 0.213E-03 0.6406369125 0.0153776331 85761.6674 + 124 -154.1576474328 0.211E-03 0.6406702149 0.0153803269 86614.1356 + 125 -154.1576466729 0.210E-03 0.6405411821 0.0153824482 87905.4656 + 126 -154.1576210341 0.209E-03 0.6402805834 0.0153796199 88596.2449 + 129 -154.1576167924 0.205E-03 0.6403078909 0.0153783640 88887.5995 + 132 -154.1576605041 0.196E-03 0.6405529841 0.0153869631 88890.5462 + 133 -154.1576909191 0.197E-03 0.6408746876 0.0153901073 89646.0998 + 135 -154.1577182286 0.196E-03 0.6410964344 0.0153935293 90571.1259 + 136 -154.1577116193 0.194E-03 0.6411059765 0.0153917532 91385.7023 + 138 -154.1576759220 0.194E-03 0.6407841761 0.0153870606 92006.4743 + 141 -154.1576698968 0.191E-03 0.6406829059 0.0153875226 93368.6146 + 143 -154.1576844881 0.189E-03 0.6407982901 0.0153893499 94451.9297 + 147 -154.1576833445 0.185E-03 0.6408124538 0.0153886947 94804.2086 + 149 -154.1576909220 0.183E-03 0.6408023676 0.0153911324 95999.1378 + 150 -154.1577079703 0.182E-03 0.6408816557 0.0153941183 96015.7963 + 151 -154.1577157440 0.187E-03 0.6408369951 0.0153952415 97390.4928 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 2.232978 0.8548450 0.5238756 + # Total weight 4.754538 0.8548450 1.080905 + +.. >>>>> [ RES MEM : 58.495953 GB ] [ VIRT MEM : 63.508430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675753.873323 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 12701414 + +.. >>>>> [ RES MEM : 58.495953 GB ] [ VIRT MEM : 63.508430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675753.899866 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 12701414 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 2.772604 1.037902 0.3475007 + # Total weight 5.903529 1.037902 0.7169933 + +Summary at N_det = 12915471 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.23889303 -154.19531689 -154.06520061 +# Excit. (au) 0.00000000 0.04357614 0.17369242 +# Excit. (eV) 0.00000000 1.18576755 4.72641322 +# PT2 -0.10879331 0.00021635 -0.09719556 0.00019013 -0.09250526 0.00018588 +# rPT2 -0.10677480 0.00021234 -0.09562820 0.00018706 -0.09110287 0.00018306 +# +# E+PT2 -154.34768634 0.00021635 -154.29251245 0.00019013 -154.15770588 0.00018588 +# E+rPT2 -154.34566783 0.00021234 -154.29094509 0.00018706 -154.15630348 0.00018306 +# Excit. (au) 0.00000000 0.00030597 0.05517389 0.00028802 0.18998047 0.00028524 +# Excit. (eV) 0.00000000 0.00832583 1.50135863 0.00783745 5.16963381 0.00776169 +# ============ ============================= ============================= ============================= + + N_det = 12915471 + N_states = 3 + N_sop = 925534 + + * State 1 + < S^2 > = -1.796924440648392E-014 + E = -154.238893027460 + Variance = 0.723031792764818 + PT norm = 0.137493377648885 + PT2 = -0.108793314472107 + rPT2 = -0.106774797897236 + E+PT2 = -154.347686341932 +/- 2.163523192748614E-004 + E+rPT2 = -154.345667825357 +/- 2.123381871143763E-004 + + * State 2 + < S^2 > = 7.374611291154184E-019 + E = -154.195316890370 + Variance = 0.663299714675015 + PT norm = 0.128023919440646 + PT2 = -9.719556050810149E-002 + rPT2 = -9.562820241746445E-002 + E+PT2 = -154.292512450878 +/- 1.901255466820085E-004 + E+rPT2 = -154.290945092787 +/- 1.870596163836386E-004 + + * State 3 + < S^2 > = 3.008670386115205E-010 + E = -154.065200611792 + Variance = 0.640802890620245 + PT norm = 0.124070829818008 + PT2 = -9.250526429028649E-002 + rPT2 = -9.110286587331416E-002 + E+PT2 = -154.157705876082 +/- 1.858807831595332E-004 + E+rPT2 = -154.156303477665 +/- 1.830627930910925E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.357613708992858E-002 1.18576755045006 + Delta E = 0.173692415667972 4.72641321632813 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.517389105393442E-002 1.50135863371292 + Delta E = 0.189980465849793 5.16963381033918 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.472273256970084E-002 1.48908198125035 + Delta E = 0.189364347691878 5.15286837476626 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.733498341366 + Vee = 149.046359435265 + Vecp = 0.000000000000000E+000 + T = 153.998426271596 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.709203473196 + Vee = 149.078858884482 + Vecp = 0.000000000000000E+000 + T = 153.985208091300 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.887476432994 + Vee = 144.788018428880 + Vecp = 0.000000000000000E+000 + T = 153.584437785277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1260 -154.39117342 + -0.1686 -154.37491017 + -0.2293 -154.36864490 + -0.2872 -154.36649695 + -0.3575 -154.36432707 + -0.4153 -154.36460245 + -0.4734 -154.36572876 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1176 -154.30868969 0.08248373 2.24449738 + -0.1593 -154.30691342 0.06799675 1.85028650 + -0.2053 -154.30838622 0.06025868 1.63972273 + -0.2679 -154.30896176 0.05753519 1.56561295 + -0.3478 -154.30924243 0.05508464 1.49893002 + -0.4227 -154.30989156 0.05471089 1.48875973 + -0.4839 -154.31066985 0.05505891 1.49822988 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1029 -154.19892350 0.19224992 5.23138891 + -0.1436 -154.17830073 0.19660944 5.35001747 + -0.2285 -154.17459480 0.19405010 5.28037417 + -0.3141 -154.17386375 0.19263320 5.24181840 + -0.3680 -154.17439498 0.18993209 5.16831745 + -0.4074 -154.17490872 0.18969373 5.16183135 + -0.4427 -154.17549121 0.19023756 5.17662969 + =========== =================== =================== =================== + +Wall time: 187:45:56 + diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..ce619a8 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.natorb.out @@ -0,0 +1,462 @@ +Date: 15/03/2021 05:07:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.226:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032046 s ] [ CPU TIME: 0.031397 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040162 s ] [ CPU TIME: 0.031804 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048311 s ] [ CPU TIME: 0.032747 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060443 s ] [ CPU TIME: 0.033627 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090820 s ] [ CPU TIME: 0.826604 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118996 s ] [ CPU TIME: 2.706657 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 12915471 +* Dimension of the psi arrays 12915471 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1194923 +* Number of unique alpha determinants 1194923 + Read psi_coef 12915471 3 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.825066 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.081955 s ] [ CPU TIME: 16739.288969 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 129 130 131 132 + 133 134 135 136 137 138 + 139 140 141 142 143 144 + 145 146 147 148 149 150 + 151 152 153 154 155 156 + 157 158 159 160 161 162 + 163 164 165 166 167 168 + 169 170 171 172 173 174 + 175 176 177 178 179 180 + 181 182 183 184 185 186 + 187 188 189 190 191 192 + 193 194 195 196 197 198 + 199 200 201 202 203 204 + 205 206 207 208 209 210 + 211 212 213 214 215 216 + 217 218 219 220 221 222 + 223 224 225 226 227 228 + 229 230 231 232 233 234 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + 265 266 267 268 269 270 + 271 272 273 274 275 276 + +.. >>>>> [ RES MEM : 6.825161 GB ] [ VIRT MEM : 11.810669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.114663 s ] [ CPU TIME: 16741.607561 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9840808153 9.9840808153 + 6 1.9796575762 11.9637383915 + 7 1.9790830128 13.9428214043 + 8 1.9763103418 15.9191317461 + 9 1.9748727719 17.8940045181 + 10 1.9685915442 19.8625960623 + 11 1.9683410288 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27.9998381564 + 255 0.0000105362 27.9998486926 + 256 0.0000103657 27.9998590583 + 257 0.0000098895 27.9998689478 + 258 0.0000095677 27.9998785155 + 259 0.0000095196 27.9998880351 + 260 0.0000093720 27.9998974072 + 261 0.0000092490 27.9999066562 + 262 0.0000090832 27.9999157394 + 263 0.0000086279 27.9999243673 + 264 0.0000084145 27.9999327818 + 265 0.0000083089 27.9999410907 + 266 0.0000081263 27.9999492170 + 267 0.0000072684 27.9999564854 + 268 0.0000071218 27.9999636071 + 269 0.0000070220 27.9999706291 + 270 0.0000069973 27.9999776264 + 271 0.0000061605 27.9999837869 + 272 0.0000051412 27.9999889282 + 273 0.0000033387 27.9999922668 + 274 0.0000028667 27.9999951335 + 275 0.0000024773 27.9999976108 + 276 0.0000023892 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.295001 s ] [ CPU TIME: 16754.090992 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.835079 GB ] [ VIRT MEM : 11.926876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.295823 s ] [ CPU TIME: 16754.120545 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:08:15 + diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..09fbf24 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.nofci.out @@ -0,0 +1,3518 @@ +Date: 15/03/2021 05:27:07 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.226:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000961 s ] [ CPU TIME: 0.141901 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002949 s ] [ CPU TIME: 0.263558 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018478 s ] [ CPU TIME: 1.233383 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024918 s ] [ CPU TIME: 1.632029 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051723 s ] [ CPU TIME: 3.273575 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055148 s ] [ CPU TIME: 3.485309 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062009 s ] [ CPU TIME: 3.826212 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068470 s ] [ CPU TIME: 4.145824 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072699 s ] [ CPU TIME: 4.427364 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074072 s ] [ CPU TIME: 4.523825 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.190105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221999 s ] [ CPU TIME: 13.434877 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 13.621558 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228406 s ] [ CPU TIME: 13.852242 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230906 s ] [ CPU TIME: 14.024194 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7891.16544100000 s + wall time : 125.334752082825 s ( x 62.9607136876554 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.372425 GB ] [ VIRT MEM : 12.836117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.581813 s ] [ CPU TIME: 7898.078038 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 26.87500 % in 129.941190004349 s 12702.1865310669 MB + 37.18750 % in 237.013056993484 s 12781.6792335510 MB + 61.25000 % in 331.829709053040 s 12781.7110481262 MB + 82.18750 % in 407.072292089462 s 12781.7142333984 MB + 96.87500 % in 464.473270177841 s 12781.7158546448 MB + Molecular integrals provided: + Size of MO map 12781.7158546448 MB + Number of MO integrals: 730632651 + cpu time : 31618.7043450000 s + wall time : 475.564797163010 s ( x 66.4866376435387 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 600.989058 s ] [ CPU TIME: 39515.361358 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 600.990524 s ] [ CPU TIME: 39515.456909 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.029546 s ] [ CPU TIME: 39517.140188 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.030107 s ] [ CPU TIME: 39517.178771 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 20.796291 GB ] [ VIRT MEM : 28.682858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.155273 s ] [ CPU TIME: 39522.564009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.205997 s ] [ CPU TIME: 39525.973637 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.206535 s ] [ CPU TIME: 39526.011221 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 20.796688 GB ] [ VIRT MEM : 28.690475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.208278 s ] [ CPU TIME: 39526.130449 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.214663 s ] [ CPU TIME: 39526.561717 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.215250 s ] [ CPU TIME: 39526.602024 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.216603 s ] [ CPU TIME: 39526.694243 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.217204 s ] [ CPU TIME: 39526.735325 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.237898 s ] [ CPU TIME: 39528.143326 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.239692 s ] [ CPU TIME: 39528.266058 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.281665 s ] [ CPU TIME: 39530.238401 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.282244 s ] [ CPU TIME: 39530.279429 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.308411 s ] [ CPU TIME: 39532.111354 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.321966 s ] [ CPU TIME: 39533.058571 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.469068 s ] [ CPU TIME: 42254.308216 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.469702 s ] [ CPU TIME: 42254.354457 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.470314 s ] [ CPU TIME: 42254.397952 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.471436 s ] [ CPU TIME: 42254.477572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.471709 s ] [ CPU TIME: 42254.497702 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.472370 s ] [ CPU TIME: 42254.544467 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.495747 s ] [ CPU TIME: 42256.209900 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.496380 s ] [ CPU TIME: 42256.255355 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.498139 s ] [ CPU TIME: 42256.374496 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.506991 s ] [ CPU TIME: 42257.001600 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.508447 s ] [ CPU TIME: 42257.104548 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.509503 s ] [ CPU TIME: 42257.179331 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.510467 s ] [ CPU TIME: 42257.247433 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.511061 s ] [ CPU TIME: 42257.289320 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.511350 s ] [ CPU TIME: 42257.310266 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.6745325102 0.000000 0.239E-21 -153.6423008521 0.000000 0.233E-20 -153.5326609616 0.000000 0.957E-10 + 2 -153.6745325102 0.000000 0.157E-22 -153.6423008521 0.000000 0.195E-20 -153.5326609616 0.000000 0.180E-09 + 3 -153.6745325102 0.000000 0.879E-21 -153.6423008521 0.000000 0.174E-20 -153.5326609616 0.000000 0.493E-09 + 4 -153.6745325102 0.000000 0.919E-21 -153.6423008521 0.000000 0.140E-20 -153.5326609616 0.000000 0.161E-08 + 5 -153.6745325102 0.000000 0.820E-22 -153.6423008521 0.000000 0.250E-21 -153.5326609616 0.000000 0.485E-09 + 6 -153.6745325102 0.000000 0.913E-22 -153.6423008521 0.000000 0.107E-20 -153.5326609616 0.000000 0.179E-09 + 7 -153.6745325102 0.000000 0.150E-21 -153.6423008521 0.000000 0.269E-21 -153.5326609617 0.000000 0.225E-09 + 8 -153.6745325102 0.000000 0.322E-21 -153.6423008521 0.000000 0.215E-21 -153.5326609617 0.000000 0.165E-09 + 9 -153.6745325102 0.000000 0.578E-20 -153.6423008521 0.000000 0.818E-21 -153.5326609617 0.000000 0.132E-09 + 10 -153.6745325102 0.000000 0.942E-21 -153.6423008521 0.000000 0.125E-20 -153.5326609617 0.000000 0.823E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.055946 GB ] [ VIRT MEM : 31.051167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.198551 s ] [ CPU TIME: 42593.929085 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.054222 GB ] [ VIRT MEM : 31.048813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.199942 s ] [ CPU TIME: 42594.028724 s ] <<<<< .. + +* Energy of state 1 -153.6745325101695 +* S^2 of state 1 0.7750952850389872E-24 +* Energy of state 2 -153.6423008521246 +* S^2 of state 2 0.2200837764299789E-21 +* Energy of state 3 -153.5326609616731 +* S^2 of state 3 0.2702524291416669E-09 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.706265 s ] [ CPU TIME: 42620.689417 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.980706 1.000000 2.161731 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.707249 s ] [ CPU TIME: 42620.757476 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.711307 s ] [ CPU TIME: 42621.036711 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.711689 s ] [ CPU TIME: 42621.063476 s ] <<<<< .. + +* Number of generators 2093 + +.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.711988 s ] [ CPU TIME: 42621.083777 s ] <<<<< .. + +* Number of selectors 2093 +* Number of comb teeth 3 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6745325101695 +* PT2 Energy denominator -153.6423008521246 +* PT2 Energy denominator -153.5326609616731 + +.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.743852 s ] [ CPU TIME: 42623.329667 s ] <<<<< .. + +* Number of generators 696 + +.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.744139 s ] [ CPU TIME: 42623.351173 s ] <<<<< .. + +* Number of selectors 696 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 696 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508511689305306 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.136017 GB ] [ VIRT MEM : 31.165668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.802717 s ] [ CPU TIME: 42626.848752 s ] <<<<< .. + + 3 -154.3960609577 0.244 2.2592576894 0.3513263079 94.9263 + 8 -154.5332926590 0.846E-01 2.4093633441 0.4532362721 101.4553 + 318 -154.6022987529 0.408E-02 2.4871070467 0.4986120873 102.5879 + 323 -154.6021682666 0.403E-02 2.4869947631 0.4983958419 104.1822 + 363 -154.6027525680 0.371E-02 2.4875558672 0.4989285197 106.1984 + 370 -154.6026433240 0.366E-02 2.4874630478 0.4987386234 107.8644 + 383 -154.6022886917 0.357E-02 2.4871536562 0.4981825202 111.8363 + 386 -154.6024487728 0.355E-02 2.4872997506 0.4983854705 113.3254 + 398 -154.6033383607 0.348E-02 2.4881079987 0.4995402894 114.4653 + 407 -154.6040379641 0.343E-02 2.4887430216 0.5004530526 117.5726 + 439 -154.6045856289 0.325E-02 2.4892542736 0.5010619287 120.2033 + 453 -154.6045907245 0.318E-02 2.4892661986 0.5010140417 121.3104 + 455 -154.6045914269 0.317E-02 2.4892678422 0.5010074412 122.9198 + 463 -154.6045941756 0.314E-02 2.4892742749 0.5009816097 124.4744 + 476 -154.6044841472 0.308E-02 2.4891814663 0.5007852898 125.6114 + 477 -154.6045987640 0.308E-02 2.4892850128 0.5009384894 126.8448 + 485 -154.6050499751 0.304E-02 2.4896944418 0.5015281550 128.4483 + 511 -154.6048217993 0.294E-02 2.4895001598 0.5011345998 129.4896 + 522 -154.6047160712 0.290E-02 2.4894093679 0.5009579853 130.9038 + 527 -154.6044066872 0.288E-02 2.4891330012 0.5005210310 132.3993 + 537 -154.6032680495 0.296E-02 2.4883539185 0.4993681425 133.5603 + 543 -154.6036852100 0.294E-02 2.4887285951 0.4999174279 135.3170 + 565 -154.6043044520 0.286E-02 2.4892837314 0.5006912059 136.8992 + 573 -154.6043106796 0.283E-02 2.4892887073 0.5006747485 138.1969 + 595 -154.6039611886 0.276E-02 2.4889727396 0.5001319468 140.4143 + 605 -154.6041540892 0.273E-02 2.4891455329 0.5003674890 141.7881 + 609 -154.6041580066 0.272E-02 2.4891487815 0.5003618729 143.3063 + 633 -154.6036647758 0.265E-02 2.4887035907 0.4996249366 144.6717 + 641 -154.6038480794 0.263E-02 2.4888679564 0.4998555109 145.9632 + 669 -154.6040484975 0.255E-02 2.4890465617 0.5000634214 147.9628 + 677 -154.6043782457 0.253E-02 2.4893426927 0.5004961959 149.0616 + 690 -154.6041487121 0.250E-02 2.4891355443 0.5001544047 150.0976 + 695 -154.6030677235 0.00 2.4889045439 0.4980304952 150.9202 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 795.798335 s ] [ CPU TIME: 53449.307603 s ] <<<<< .. + +* Number of generators 828 + +.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 795.798624 s ] [ CPU TIME: 53449.328789 s ] <<<<< .. + +* Number of selectors 828 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 828 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508606447279453 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2901138390 0.240 2.0668745976 0.2840671119 816.3306 + 827 -154.4944911350 0.00 2.4029294931 0.4021658685 816.3487 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1612.188440 s ] [ CPU TIME: 112030.664876 s ] <<<<< .. + +* Number of generators 609 + +.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1612.188722 s ] [ CPU TIME: 112030.685553 s ] <<<<< .. + +* Number of selectors 609 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 609 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508449235185981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2175427744 0.189 2.2492939234 0.3048069884 148.6293 + 605 -154.3470894988 0.00 2.3254366410 0.3967223965 148.6425 +========== ================= =========== =============== =============== ================= + n_d = 9077 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.980706 1.000000 2.161731 + +.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1760.870453 s ] [ CPU TIME: 122686.724456 s ] <<<<< .. + +* Number of generators 2093 + +.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1760.870737 s ] [ CPU TIME: 122686.745431 s ] <<<<< .. + +* Number of selectors 2093 +* Number of comb teeth 3 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.113848 1.028219 0.8731495 + # Total weight 2.206205 1.028219 1.887514 +* Correlation ratio 0.5355456950135232E-01 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.67453251 -153.64230085 -153.53266096 +# Excit. (au) 0.00000000 0.03223166 0.14187155 +# Excit. (eV) 0.00000000 0.87706843 3.86052298 +# PT2 -0.92853521 0.00000000 -0.85219028 0.00000000 -0.81442854 0.00000000 +# rPT2 -0.61983732 0.00000000 -0.60776710 0.00000000 -0.58309979 0.00000000 +# +# E+PT2 -154.60306772 0.00000000 -154.49449114 0.00000000 -154.34708950 0.00000000 +# E+rPT2 -154.29436983 0.00000000 -154.25006795 0.00000000 -154.11576075 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10857659 0.00000000 0.25597822 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.95452061 0.00000000 6.96552500 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 5241 + N_states = 3 + N_sop = 2621 + + * State 1 + < S^2 > = 7.750952850389872E-025 + E = -153.674532510169 + Variance = 2.48890454393947 + PT norm = 0.705712756894358 + PT2 = -0.928535213310952 + rPT2 = -0.619837323912462 + E+PT2 = -154.603067723480 +/- 0.000000000000000E+000 + E+rPT2 = -154.294369834082 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.200837764299789E-022 + E = -153.642300852125 + Variance = 2.40292949312417 + PT norm = 0.634165489854779 + PT2 = -0.852190282915375 + rPT2 = -0.607767099489590 + E+PT2 = -154.494491135040 +/- 0.000000000000000E+000 + E+rPT2 = -154.250067951614 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.702524291416669E-010 + E = -153.532660961673 + Variance = 2.32543664103006 + PT norm = 0.629859029065923 + PT2 = -0.814428537124819 + rPT2 = -0.583099790744445 + E+PT2 = -154.347089498798 +/- 0.000000000000000E+000 + E+rPT2 = -154.115760752418 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.223165804487849E-002 0.877068431466194 + Delta E = 0.141871548496340 3.86052297825047 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.108576588440455 2.95452061401328 + Delta E = 0.255978224682472 6.96552500337262 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.430188246774946E-002 1.20551609578654 + Delta E = 0.178609081664348 4.86020256490834 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1760.888558 s ] [ CPU TIME: 122688.000582 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.366801226987 + Vee = 150.413621734762 + Vecp = 0.000000000000000E+000 + T = 153.828827375011 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.711427824537 + Vee = 149.360129493219 + Vecp = 0.000000000000000E+000 + T = 153.259177872149 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.141792247950 + Vee = 145.286672846080 + Vecp = 0.000000000000000E+000 + T = 152.872638833152 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1761.104708 s ] [ CPU TIME: 122703.265364 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1761.108171 s ] [ CPU TIME: 122703.496451 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1761.123244 s ] [ CPU TIME: 122704.556455 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1761.152009 s ] [ CPU TIME: 122706.550379 s ] <<<<< .. + +* Number of unique alpha determinants 4233 +* Number of unique beta determinants 4233 + +.. >>>>> [ RES MEM : 23.400238 GB ] [ VIRT MEM : 31.364273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1761.642434 s ] [ CPU TIME: 122741.726211 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 14329 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3844656795263290E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.6744043557 0.000117 0.329E+00 -153.6423038469 0.000002 0.234E+00 -153.5326805447 0.000015 0.234E+00 + 2 -153.9240391446 0.002270 0.162E-01 -153.8700995339 0.000041 0.183E-01 -153.7497517352 0.000210 0.160E-01 + 3 -153.9418368927 0.000403 0.520E-03 -153.8843684797 0.000008 0.674E-03 -153.7648323144 0.000019 0.489E-02 + 4 -153.9427461579 0.000016 0.378E-04 -153.8853855517 0.000001 0.966E-04 -153.7710410040 0.000061 0.131E-02 + 5 -153.9428210720 0.000002 0.950E-05 -153.8855255711 0.000000 0.189E-04 -153.7730155616 0.000024 0.318E-03 + 6 -153.9428406358 0.000001 0.326E-05 -153.8855661676 0.000000 0.728E-05 -153.7733001416 0.000014 0.546E-04 + 7 -153.9428473813 0.000000 0.132E-05 -153.8855794809 0.000000 0.352E-05 -153.7733773671 0.000006 0.188E-04 + 8 -153.9428495581 0.000000 0.432E-06 -153.8855865906 0.000000 0.137E-05 -153.7734136347 0.000006 0.170E-04 + 9 -153.9428503964 0.000000 0.136E-06 -153.8855892751 0.000000 0.367E-06 -153.7734358353 0.000002 0.851E-05 + 10 -153.9428506283 0.000000 0.444E-07 -153.8855900970 0.000000 0.145E-06 -153.7734452797 0.000002 0.400E-05 + 11 -153.9428507137 0.000000 0.126E-07 -153.8855903928 0.000000 0.561E-07 -153.7734491123 0.000001 0.150E-05 + 12 -153.9428507382 0.000000 0.370E-08 -153.8855905011 0.000000 0.223E-07 -153.7734505648 0.000000 0.474E-06 + 13 -153.9428507457 0.000000 0.138E-08 -153.8855905430 0.000000 0.558E-08 -153.7734513388 0.000000 0.199E-06 + 14 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06 + 1 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06 + 2 -153.9428507491 0.000000 0.125E-09 -153.8855905576 0.000000 0.598E-09 -153.7734518044 0.000000 0.484E-07 + 3 -153.9428507494 0.000000 0.531E-10 -153.8855905592 0.000000 0.353E-09 -153.7734518928 0.000001 0.340E-06 + 4 -153.9428507495 0.000000 0.207E-10 -153.8855905599 0.000000 0.123E-09 -153.7734519619 0.000001 0.143E-05 + 5 -153.9428507495 0.000000 0.723E-11 -153.8855905601 0.000000 0.425E-10 -153.7734519987 0.000001 0.193E-05 + 6 -153.9428507495 0.000000 0.199E-11 -153.8855905602 0.000000 0.120E-10 -153.7734519856 0.000001 0.140E-05 + 7 -153.9428507495 0.000000 0.587E-12 -153.8855905602 0.000000 0.389E-11 -153.7734519491 0.000000 0.436E-06 + 8 -153.9428507495 0.000000 0.178E-12 -153.8855905602 0.000000 0.140E-11 -153.7734519366 0.000000 0.489E-07 + 9 -153.9428507495 -0.000000 0.564E-13 -153.8855905602 0.000000 0.542E-12 -153.7734519370 0.000000 0.344E-08 + 10 -153.9428507495 -0.000000 0.175E-13 -153.8855905602 0.000000 0.201E-12 -153.7734519378 0.000000 0.250E-09 + 11 -153.9428507495 -0.000000 0.741E-14 -153.8855905602 0.000000 0.986E-13 -153.7734519382 0.000000 0.215E-09 + 12 -153.9428507495 -0.000000 0.316E-14 -153.8855905602 0.000000 0.332E-13 -153.7734519383 0.000000 0.137E-09 + 13 -153.9428507495 -0.000000 0.691E-15 -153.8855905602 0.000000 0.980E-14 -153.7734519384 0.000000 0.452E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.434460 GB ] [ VIRT MEM : 31.380363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.034762 s ] [ CPU TIME: 123631.668146 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.424870 GB ] [ VIRT MEM : 31.370743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.036657 s ] [ CPU TIME: 123631.805074 s ] <<<<< .. + +* Energy of state 1 -153.9428507495311 +* S^2 of state 1 -0.2616480712655473E-13 +* Energy of state 2 -153.8855905602176 +* S^2 of state 2 0.1688811204981001E-14 +* Energy of state 3 -153.7734519384116 +* S^2 of state 3 0.8400216519264935E-10 +* Saved determinants 14329 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.113848 1.028219 0.8731495 + # Total weight 2.263973 1.028219 1.755845 + +.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.845824 s ] [ CPU TIME: 123667.544522 s ] <<<<< .. + +* Number of generators 11083 + +.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.846160 s ] [ CPU TIME: 123667.568882 s ] <<<<< .. + +* Number of selectors 11083 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9428507495311 +* PT2 Energy denominator -153.8855905602176 +* PT2 Energy denominator -153.7734519384116 + +.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.882466 s ] [ CPU TIME: 123670.139711 s ] <<<<< .. + +* Number of generators 4554 + +.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1774.882977 s ] [ CPU TIME: 123670.176435 s ] <<<<< .. + +* Number of selectors 4554 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 4554 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4733786567300558 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4093737740 0.590E-03 1.8482862410 0.1337366640 225.4702 + 20 -154.4093828336 0.166E-03 1.8457749430 0.1338699343 231.8643 + 22 -154.4093106295 0.144E-03 1.8454429295 0.1338527230 235.5930 + 23 -154.4093110187 0.138E-03 1.8454730293 0.1338506274 238.3962 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2016.025112 s ] [ CPU TIME: 140959.620729 s ] <<<<< .. + +* Number of generators 2169 + +.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2016.025402 s ] [ CPU TIME: 140959.642457 s ] <<<<< .. + +* Number of selectors 2169 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* Number of tasks 2169 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4732071184739470 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3512978756 0.476E-03 1.8335688002 0.1351007226 929.1796 + 1027 -154.3512400065 0.00 1.8324981879 0.1351242127 929.2067 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2945.279541 s ] [ CPU TIME: 207627.335183 s ] <<<<< .. + +* Number of generators 4373 + +.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2945.279854 s ] [ CPU TIME: 207627.356466 s ] <<<<< .. + +* Number of selectors 4373 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 +* Number of tasks 4373 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4733657230064273 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2171905099 0.330E-03 1.7432080633 0.1299091839 234.9111 + 24 -154.2170670237 0.784E-04 1.7416991673 0.1299244225 253.5561 +========== ================= =========== =============== =============== ================= + n_d = 24818 + Using pt2-matching weight in selection + # PT2 weight 1.113848 1.028219 0.8731495 + # Total weight 2.263973 1.028219 1.755845 + +.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3198.900007 s ] [ CPU TIME: 225806.952346 s ] <<<<< .. + +* Number of generators 11083 + +.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3198.900312 s ] [ CPU TIME: 225806.974823 s ] <<<<< .. + +* Number of selectors 11083 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.189272 1.085161 0.7748624 + # Total weight 2.417278 1.085161 1.558197 +* Correlation ratio 0.4244507924354355 + +Summary at N_det = 14329 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.94285075 -153.88559056 -153.77345194 +# Excit. (au) 0.00000000 0.05726019 0.16939881 +# Excit. (eV) 0.00000000 1.55812972 4.60957824 +# PT2 -0.46646027 0.00013772 -0.46564945 0.00000000 -0.44370783 0.00006775 +# rPT2 -0.41139482 0.00012146 -0.41021894 0.00000000 -0.39268031 0.00005995 +# +# E+PT2 -154.40931102 0.00013772 -154.35124001 0.00000000 -154.21715977 0.00006775 +# E+rPT2 -154.35424556 0.00012146 -154.29580950 0.00000000 -154.16613225 0.00005995 +# Excit. (au) 0.00000000 0.00019476 0.05807101 0.00013772 0.19215125 0.00015348 +# Excit. (eV) 0.00000000 0.00529979 1.58019335 0.00374752 5.22870382 0.00417638 +# ============ ============================= ============================= ============================= + + N_det = 14329 + N_states = 3 + N_sop = 3695 + + * State 1 + < S^2 > = -2.616480712655473E-014 + E = -153.942850749531 + Variance = 1.84547302929832 + PT norm = 0.365856020063819 + PT2 = -0.466460269148058 + rPT2 = -0.411394815039011 + E+PT2 = -154.409311018679 +/- 1.377185863385770E-004 + E+rPT2 = -154.354245564570 +/- 1.214609605608441E-004 + + * State 2 + < S^2 > = 1.688811204981001E-015 + E = -153.885590560218 + Variance = 1.83249818789992 + PT norm = 0.367592454623279 + PT2 = -0.465649446265462 + rPT2 = -0.410218935564351 + E+PT2 = -154.351240006483 +/- 0.000000000000000E+000 + E+rPT2 = -154.295809495782 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 8.400216519264935E-011 + E = -153.773451938412 + Variance = 1.74210348916898 + PT norm = 0.360481245144200 + PT2 = -0.443707832576692 + rPT2 = -0.392680310975814 + E+PT2 = -154.217159770988 +/- 6.774518492851306E-005 + E+rPT2 = -154.166132249387 +/- 5.995431752998083E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.726018931355270E-002 1.55812972316747 + Delta E = 0.169398811119549 4.60957823994008 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.807101219614902E-002 1.58019334623165 + Delta E = 0.192151247690915 5.22870381603971 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.843606878821106E-002 1.59012704595477 + Delta E = 0.188113315182761 5.11882603294950 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.410863348914 + Vee = 149.973342699748 + Vecp = 0.000000000000000E+000 + T = 154.044850292590 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.987469856824 + Vee = 149.757021035558 + Vecp = 0.000000000000000E+000 + T = 153.895038654003 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.910827929002 + Vee = 145.308294790424 + Vecp = 0.000000000000000E+000 + T = 153.379261593122 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6198 -154.47241995 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6078 -154.39079417 0.08162578 2.22115149 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5831 -154.27000763 0.20241232 5.50792200 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7672 +* Number of unique beta determinants 7672 + +.. >>>>> [ RES MEM : 24.069546 GB ] [ VIRT MEM : 31.881401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3200.108940 s ] [ CPU TIME: 225879.572071 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 35752 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8255163207650185E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8855949996 0.000003 0.469E-01 -153.7734523349 0.000000 0.388E-01 -153.7228828938 1.007379 0.181E+02 + 2 -153.9978828027 0.000009 0.369E-02 -153.8661484122 0.000012 0.246E-02 -153.8770393373 0.220958 0.212E+00 + 3 -154.0331864890 0.129876 0.205E-01 -154.0004376327 0.000002 0.313E-03 -153.8679043912 0.000002 0.249E-03 + 4 -154.0433083122 0.134657 0.246E-02 -154.0007559804 0.000000 0.111E-04 -153.8681344027 0.000000 0.115E-04 + 5 -154.0438361613 0.098717 0.330E-02 -154.0007759902 0.000000 0.152E-05 -153.8681643544 0.000000 0.421E-05 + 6 -154.0432168389 0.035391 0.181E-02 -154.0007787859 0.000000 0.369E-06 -153.8681828858 0.000000 0.265E-05 + 7 -154.0449258108 0.004637 0.616E-03 -154.0007795625 0.000000 0.150E-06 -153.8681886272 0.000000 0.582E-06 + 8 -154.0456370504 0.000830 0.179E-03 -154.0007798785 0.000000 0.390E-07 -153.8681894551 0.000000 0.173E-06 + 9 -154.0458704280 0.000122 0.325E-04 -154.0007799669 0.000000 0.119E-07 -153.8681897512 0.000000 0.353E-07 + 10 -154.0459246954 0.000023 0.666E-05 -154.0007799937 0.000000 0.445E-08 -153.8681898401 0.000000 0.214E-07 + 11 -154.0459366893 0.000010 0.238E-05 -154.0007800046 0.000000 0.153E-08 -153.8681898786 0.000000 0.930E-08 + 12 -154.0459419950 0.000004 0.874E-06 -154.0007800080 0.000000 0.573E-09 -153.8681898985 0.000000 0.297E-08 + 13 -154.0459439030 0.000001 0.349E-06 -154.0007800091 0.000000 0.148E-09 -153.8681899038 0.000000 0.950E-09 + 14 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09 + 1 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09 + 2 -154.0459446104 0.000000 0.224E-07 -154.0007800095 0.000000 0.129E-10 -153.8681899066 0.000000 0.184E-09 + 3 -154.0459446524 0.000000 0.723E-08 -154.0007800095 0.000000 0.560E-11 -153.8681899071 0.000000 0.116E-09 + 4 -154.0459446676 0.000000 0.240E-08 -154.0007800096 0.000000 0.168E-11 -153.8681899074 0.000000 0.525E-10 + 5 -154.0459446728 0.000000 0.994E-09 -154.0007800096 0.000000 0.579E-12 -153.8681899075 0.000000 0.241E-10 + 6 -154.0459446747 0.000000 0.284E-09 -154.0007800096 0.000000 0.177E-12 -153.8681899075 0.000000 0.835E-11 + 7 -154.0459446752 0.000000 0.621E-10 -154.0007800096 0.000000 0.567E-13 -153.8681899076 0.000000 0.352E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.115028 GB ] [ VIRT MEM : 31.918221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3223.018299 s ] [ CPU TIME: 227238.654158 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.089973 GB ] [ VIRT MEM : 31.892727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3223.021992 s ] [ CPU TIME: 227238.901480 s ] <<<<< .. + +* Energy of state 1 -154.0459446752363 +* S^2 of state 1 0.2251491648547040E-09 +* Energy of state 2 -154.0007800095682 +* S^2 of state 2 0.4998947162909438E-14 +* Energy of state 3 -153.8681899075624 +* S^2 of state 3 0.1288708514279914E-11 +* Saved determinants 35752 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.189272 1.085161 0.7748624 + # Total weight 2.406044 1.085161 1.552795 + +.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3224.376940 s ] [ CPU TIME: 227288.373955 s ] <<<<< .. + +* Number of generators 32328 + +.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3224.377311 s ] [ CPU TIME: 227288.400925 s ] <<<<< .. + +* Number of selectors 32328 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0459446752363 +* PT2 Energy denominator -154.0007800095682 +* PT2 Energy denominator -153.8681899075624 + +.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3224.431014 s ] [ CPU TIME: 227292.203074 s ] <<<<< .. + +* Number of generators 14445 + +.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3224.431333 s ] [ CPU TIME: 227292.226626 s ] <<<<< .. + +* Number of selectors 14445 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 14729 +* Number of fragmented tasks 284 +* Number of threads for PT2 72 +* Memory (Gb) 0.9980325220152736 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3918870109 0.118E-02 1.5401524586 0.0867700530 263.6883 + 7 -154.3920817046 0.623E-03 1.5431135325 0.0867172110 265.5863 + 8 -154.3918361409 0.564E-03 1.5416951000 0.0866773085 286.2220 + 9 -154.3917156206 0.495E-03 1.5410067366 0.0866560255 318.5867 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3543.202500 s ] [ CPU TIME: 250164.582597 s ] <<<<< .. + +* Number of generators 5820 + +.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3543.202799 s ] [ CPU TIME: 250164.604492 s ] <<<<< .. + +* Number of selectors 5820 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 5820 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9973730869591236 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3325844504 0.662E-03 1.5029088105 0.0813147491 1229.2423 + 1838 -154.3322537211 0.00 1.5008252119 0.0812930384 1229.3167 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4772.600313 s ] [ CPU TIME: 338278.982131 s ] <<<<< .. + +* Number of generators 12089 + +.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4772.600636 s ] [ CPU TIME: 338279.005669 s ] <<<<< .. + +* Number of selectors 12089 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* Number of tasks 12349 +* Number of fragmented tasks 260 +* Number of threads for PT2 72 +* Memory (Gb) 0.9978634231910110 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2004332723 0.941E-03 1.4682036125 0.0844140314 241.4789 + 7 -154.2009846476 0.543E-03 1.4721426233 0.0844577387 312.2908 + 12 -154.2016633519 0.398E-03 1.4751034697 0.0846236164 333.3873 + 13 -154.2014704384 0.396E-03 1.4741038384 0.0845869150 335.9747 + 14 -154.2014682310 0.379E-03 1.4741093239 0.0845856660 348.2550 +========== ================= =========== =============== =============== ================= + n_d = 61924 + Using pt2-matching weight in selection + # PT2 weight 1.189272 1.085161 0.7748624 + # Total weight 2.406044 1.085161 1.552795 + +.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5127.978982 s ] [ CPU TIME: 363767.582758 s ] <<<<< .. + +* Number of generators 32328 + +.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5127.979347 s ] [ CPU TIME: 363767.609584 s ] <<<<< .. + +* Number of selectors 32328 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.310148 1.029022 0.7417454 + # Total weight 2.650592 1.029022 1.486430 +* Correlation ratio 0.5609151926787148 + +Summary at N_det = 35752 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.04594468 -154.00078001 -153.86818991 +# Excit. (au) 0.00000000 0.04516467 0.17775477 +# Excit. (eV) 0.00000000 1.22899363 4.83695549 +# PT2 -0.34577095 0.00049499 -0.33147371 0.00000000 -0.33327832 0.00037906 +# rPT2 -0.31819724 0.00045552 -0.30655308 0.00000000 -0.30728631 0.00034950 +# +# E+PT2 -154.39171562 0.00049499 -154.33225372 0.00000000 -154.20146823 0.00037906 +# E+rPT2 -154.36414191 0.00045552 -154.30733309 0.00000000 -154.17547621 0.00034950 +# Excit. (au) 0.00000000 0.00070002 0.05946190 0.00049499 0.19024739 0.00062346 +# Excit. (eV) 0.00000000 0.01904857 1.61804133 0.01346938 5.17689718 0.01696528 +# ============ ============================= ============================= ============================= + + N_det = 35752 + N_states = 3 + N_sop = 6094 + + * State 1 + < S^2 > = 2.251491648547040E-010 + E = -154.045944675236 + Variance = 1.54100673663837 + PT norm = 0.294373955193577 + PT2 = -0.345770945314328 + rPT2 = -0.318197237397550 + E+PT2 = -154.391715620551 +/- 4.949902378288357E-004 + E+rPT2 = -154.364141912634 +/- 4.555169494438299E-004 + + * State 2 + < S^2 > = 4.998947162909438E-015 + E = -154.000780009568 + Variance = 1.50082521193577 + PT norm = 0.285119340622505 + PT2 = -0.331473711495515 + rPT2 = -0.306553080177891 + E+PT2 = -154.332253721064 +/- 0.000000000000000E+000 + E+rPT2 = -154.307333089746 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 1.288708514279914E-012 + E = -153.868189907562 + Variance = 1.47410932391807 + PT norm = 0.290836149739167 + PT2 = -0.333278323470001 + rPT2 = -0.307286306577009 + E+PT2 = -154.201468231032 +/- 3.790644793064907E-004 + E+rPT2 = -154.175476214139 +/- 3.495016495158088E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.516466566806798E-002 1.22899363166586 + Delta E = 0.177754767673889 4.83695548805775 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.946189948688130E-002 1.61804133198312 + Delta E = 0.190247389518216 5.17689717615359 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.680882288774569E-002 1.54584741232426 + Delta E = 0.188665698494447 5.13385715434181 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.326714164650 + Vee = 149.759108887056 + Vecp = 0.000000000000000E+000 + T = 154.071840995313 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.192514629184 + Vee = 149.704157582014 + Vecp = 0.000000000000000E+000 + T = 154.037757430557 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.201457205294 + Vee = 145.300251537925 + Vecp = 0.000000000000000E+000 + T = 153.583196152763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4114 -154.39793024 + -0.6198 -154.44585448 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4102 -154.34140982 0.05652043 1.53799971 + -0.6078 -154.37075616 0.07509832 2.04353021 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3927 -154.20910003 0.18883021 5.13833380 + -0.5831 -154.24848755 0.19736694 5.37063008 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13784 +* Number of unique beta determinants 13784 + +.. >>>>> [ RES MEM : 23.998032 GB ] [ VIRT MEM : 31.503590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5130.673765 s ] [ CPU TIME: 363886.227805 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 79345 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1682568080723286 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0007800253 0.000000 0.230E-01 -153.8649079373 0.103905 0.206E+00 -153.7349776877 0.084264 0.106E+00 + 2 -154.0970182706 0.009271 0.185E-01 -154.0712382683 0.000003 0.123E-02 -153.9199621101 0.004835 0.112E-01 + 3 -154.1193248514 0.000953 0.962E-03 -154.0724730382 0.000000 0.192E-03 -153.9291040962 0.000490 0.543E-03 + 4 -154.1209363519 0.000282 0.136E-03 -154.0726499008 0.000000 0.554E-05 -153.9298365909 0.000070 0.428E-04 + 5 -154.1211058840 0.000064 0.239E-04 -154.0726612464 0.000000 0.633E-06 -153.9298912526 0.000019 0.117E-04 + 6 -154.1211298411 0.000081 0.317E-05 -154.0726624972 0.000000 0.119E-06 -153.9299077824 0.000004 0.153E-05 + 7 -154.1211329121 0.000022 0.275E-05 -154.0726627746 0.000000 0.430E-07 -153.9299110802 0.000002 0.716E-06 + 8 -154.1211357008 0.000001 0.362E-06 -154.0726628645 0.000000 0.928E-08 -153.9299123252 0.000002 0.324E-06 + 9 -154.1211363760 0.000000 0.718E-07 -154.0726628874 0.000000 0.172E-08 -153.9299132037 0.000002 0.189E-06 + 10 -154.1211365077 0.000000 0.213E-07 -154.0726628914 0.000000 0.521E-09 -153.9299135142 0.000001 0.652E-07 + 11 -154.1211365532 0.000000 0.596E-08 -154.0726628925 0.000000 0.157E-09 -153.9299135879 0.000001 0.334E-07 + 12 -154.1211365671 0.000000 0.163E-08 -154.0726628928 0.000000 0.487E-10 -153.9299136143 0.000000 0.335E-07 + 13 -154.1211365706 0.000000 0.464E-09 -154.0726628930 0.000000 0.124E-10 -153.9299136452 0.000000 0.503E-08 + 14 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08 + 1 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08 + 2 -154.1211365718 0.000000 0.412E-10 -154.0726628930 0.000000 0.121E-11 -153.9299136539 0.000000 0.392E-09 + 3 -154.1211365719 0.000000 0.142E-10 -154.0726628930 0.000000 0.589E-12 -153.9299136550 0.000000 0.860E-09 + 4 -154.1211365719 0.000000 0.352E-11 -154.0726628930 0.000000 0.202E-12 -153.9299136557 0.000000 0.220E-08 + 5 -154.1211365719 0.000000 0.945E-12 -154.0726628930 0.000000 0.701E-13 -153.9299136560 0.000000 0.252E-08 + 6 -154.1211365719 0.000000 0.272E-12 -154.0726628930 0.000000 0.193E-13 -153.9299136560 0.000000 0.246E-08 + 7 -154.1211365719 0.000000 0.869E-13 -154.0726628930 0.000000 0.541E-14 -153.9299136560 0.000000 0.223E-08 + 8 -154.1211365719 0.000000 0.252E-13 -154.0726628930 -0.000000 0.143E-14 -153.9299136558 0.000000 0.178E-08 + 9 -154.1211365719 -0.000000 0.730E-14 -154.0726628930 -0.000000 0.327E-15 -153.9299136556 0.000000 0.107E-08 + 10 -154.1211365719 -0.000000 0.234E-14 -154.0726628930 -0.000000 0.935E-16 -153.9299136554 0.000000 0.509E-09 + 11 -154.1211365719 -0.000000 0.450E-15 -154.0726628930 -0.000000 0.240E-16 -153.9299136553 0.000000 0.187E-09 + 12 -154.1211365719 -0.000000 0.723E-16 -154.0726628930 -0.000000 0.583E-17 -153.9299136552 0.000000 0.458E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.093357 GB ] [ VIRT MEM : 31.593506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5197.168452 s ] [ CPU TIME: 366622.404961 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.040184 GB ] [ VIRT MEM : 31.539787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5197.176771 s ] [ CPU TIME: 366622.985736 s ] <<<<< .. + +* Energy of state 1 -154.1211365719080 +* S^2 of state 1 -0.1526872221692203E-13 +* Energy of state 2 -154.0726628929986 +* S^2 of state 2 -0.1753322697066696E-15 +* Energy of state 3 -153.9299136552161 +* S^2 of state 3 0.1686219574125963E-09 +* Saved determinants 79345 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.310148 1.029022 0.7417454 + # Total weight 2.655494 1.029022 1.483484 + +.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5199.783154 s ] [ CPU TIME: 366693.800200 s ] <<<<< .. + +* Number of generators 75492 + +.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5199.783619 s ] [ CPU TIME: 366693.834133 s ] <<<<< .. + +* Number of selectors 75492 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -154.1211365719080 +* PT2 Energy denominator -154.0726628929986 +* PT2 Energy denominator -153.9299136552161 + +.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5199.896284 s ] [ CPU TIME: 366701.812562 s ] <<<<< .. + +* Number of generators 36888 + +.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5199.896653 s ] [ CPU TIME: 366701.839555 s ] <<<<< .. + +* Number of selectors 36888 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 41759 +* Number of fragmented tasks 4185 +* Number of threads for PT2 72 +* Memory (Gb) 2.065797193944454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3834116084 0.195E-02 1.2791176639 0.0590228492 327.7954 + 5 -154.3839576899 0.918E-03 1.2834474865 0.0590809862 423.5198 + 8 -154.3840148201 0.593E-03 1.2853075129 0.0590305919 463.1037 + 9 -154.3843350319 0.606E-03 1.2864826876 0.0591187670 495.1237 + 10 -154.3844704566 0.533E-03 1.2870307001 0.0591502394 499.4057 + 11 -154.3844136460 0.432E-03 1.2874207309 0.0591092910 501.0807 + 12 -154.3843814372 0.370E-03 1.2882145834 0.0590592876 520.3421 + 13 -154.3845489102 0.388E-03 1.2890476146 0.0591036396 528.8454 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5784.387054 s ] [ CPU TIME: 408633.475416 s ] <<<<< .. + +* Number of generators 12887 + +.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5784.387378 s ] [ CPU TIME: 408633.499591 s ] <<<<< .. + +* Number of selectors 12887 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 13185 +* Number of fragmented tasks 298 +* Number of threads for PT2 72 +* Memory (Gb) 2.063994171060622 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3251923190 0.703E-03 1.2518793382 0.0557572673 883.8328 + 71 -154.3256192824 0.816E-04 1.2567171335 0.0557239165 940.2107 + 80 -154.3256189395 0.697E-04 1.2566350625 0.0557261626 947.3295 + 82 -154.3256027256 0.689E-04 1.2565404858 0.0557235446 956.4398 + 84 -154.3256019776 0.674E-04 1.2565134153 0.0557239602 965.3428 + 86 -154.3256020185 0.650E-04 1.2565452175 0.0557228783 969.0647 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6762.693987 s ] [ CPU TIME: 478805.357683 s ] <<<<< .. + +* Number of generators 25807 + +.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6762.694334 s ] [ CPU TIME: 478805.383404 s ] <<<<< .. + +* Number of selectors 25807 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 26375 +* Number of fragmented tasks 284 +* Number of threads for PT2 72 +* Memory (Gb) 2.064961690045893 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1937025595 0.165E-02 1.2655387869 0.0608948997 300.7558 + 6 -154.1936670227 0.571E-03 1.2637164074 0.0609676160 343.7323 + 8 -154.1935738786 0.451E-03 1.2632047883 0.0609540783 378.8477 + 9 -154.1934353270 0.469E-03 1.2624557509 0.0609381392 444.2615 + 12 -154.1930024998 0.381E-03 1.2604825691 0.0608412449 465.9229 +========== ================= =========== =============== =============== ================= + n_d = 137429 + Using pt2-matching weight in selection + # PT2 weight 1.310148 1.029022 0.7417454 + # Total weight 2.655494 1.029022 1.483484 + +.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7229.456260 s ] [ CPU TIME: 512289.017487 s ] <<<<< .. + +* Number of generators 75492 + +.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7229.456850 s ] [ CPU TIME: 512289.058919 s ] <<<<< .. + +* Number of selectors 75492 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 1.240800 0.9098437 0.8857915 + # Total weight 2.514934 0.9098437 1.771575 +* Correlation ratio 0.6594798588208385 + +Summary at N_det = 79345 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12113657 -154.07266289 -153.92991366 +# Excit. (au) 0.00000000 0.04847368 0.19122292 +# Excit. (eV) 0.00000000 1.31903650 5.20344263 +# PT2 -0.26341234 0.00038775 -0.25293913 0.00006502 -0.26308884 0.00038094 +# rPT2 -0.24871252 0.00036611 -0.23958856 0.00006158 -0.24800020 0.00035909 +# +# E+PT2 -154.38454891 0.00038775 -154.32560202 0.00006502 -154.19300250 0.00038094 +# E+rPT2 -154.36984909 0.00036611 -154.31225145 0.00006158 -154.17791386 0.00035909 +# Excit. (au) 0.00000000 0.00054836 0.05894689 0.00039316 0.19154641 0.00054357 +# Excit. (eV) 0.00000000 0.01492157 1.60402725 0.01069844 5.21224535 0.01479117 +# ============ ============================= ============================= ============================= + + N_det = 79345 + N_states = 3 + N_sop = 10545 + + * State 1 + < S^2 > = -1.526872221692203E-014 + E = -154.121136571908 + Variance = 1.28904761457721 + PT norm = 0.243112401200336 + PT2 = -0.263412338300520 + rPT2 = -0.248712522974314 + E+PT2 = -154.384548910209 +/- 3.877473418559634E-004 + E+rPT2 = -154.369849094882 +/- 3.661089692752253E-004 + + * State 2 + < S^2 > = -1.753322697066696E-016 + E = -154.072662892999 + Variance = 1.25654521754935 + PT norm = 0.236056938697516 + PT2 = -0.252939125511294 + rPT2 = -0.239588561267953 + E+PT2 = -154.325602018510 +/- 6.501555410937010E-005 + E+rPT2 = -154.312251454267 +/- 6.158392078574325E-005 + + * State 3 + < S^2 > = 1.686219574125963E-010 + E = -153.929913655216 + Variance = 1.26048256914540 + PT norm = 0.246660180932097 + PT2 = -0.263088844588662 + rPT2 = -0.248000203483805 + E+PT2 = -154.193002499805 +/- 3.809397597835143E-004 + E+rPT2 = -154.177913858700 +/- 3.590921465677941E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.847367890940291E-002 1.31903650346717 + Delta E = 0.191222916691885 5.20344263301067 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.894689169862882E-002 1.60402725078361 + Delta E = 0.191546410403743 5.21224534871501 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.759764061573946E-002 1.56731224439840 + Delta E = 0.191935236182388 5.22282584120210 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.391189203486 + Vee = 149.688657259365 + Vecp = 0.000000000000000E+000 + T = 154.131575765168 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.210406163423 + Vee = 149.609322144128 + Vecp = 0.000000000000000E+000 + T = 154.078601519252 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.193169964086 + Vee = 145.190283798739 + Vecp = 0.000000000000000E+000 + T = 153.623152903086 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3182 -154.39027730 + -0.4114 -154.39420844 + -0.6198 -154.42935582 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3066 -154.32984859 0.06042870 1.64434942 + -0.4102 -154.33625449 0.05795395 1.57700803 + -0.6078 -154.35893672 0.07041910 1.91620201 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3073 -154.18811079 0.20216651 5.50123296 + -0.3927 -154.19952702 0.19468143 5.29755354 + -0.5831 -154.23278182 0.19657400 5.34905299 + =========== =================== =================== =================== + +* Number of unique beta determinants 26770 +* Number of unique alpha determinants 26770 + +.. >>>>> [ RES MEM : 25.067440 GB ] [ VIRT MEM : 32.151199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7234.033233 s ] [ CPU TIME: 512603.700129 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 176515 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3563853465020657 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0726362807 0.000008 0.134E-01 -153.7743075243 0.095198 0.114E+00 -153.6520839645 1.044738 0.119E+04 + 2 -154.1213088368 0.000001 0.581E-03 -153.9700913211 0.006697 0.109E-01 -153.8743388937 0.276610 0.304E+00 + 3 -154.1414883853 0.092471 0.356E-01 -154.1222420976 0.000000 0.122E-03 -153.9813908989 0.001096 0.939E-03 + 4 -154.1736185623 0.093928 0.141E-02 -154.1223431788 0.000000 0.588E-05 -153.9827772439 0.000315 0.228E-03 + 5 -154.1761062135 0.081328 0.122E-02 -154.1223537813 0.000000 0.522E-06 -153.9830586740 0.000103 0.307E-04 + 6 -154.1759625000 0.063551 0.892E-03 -154.1223547832 0.000000 0.617E-07 -153.9831117783 0.000043 0.911E-05 + 7 -154.1754826668 0.021480 0.187E-02 -154.1223549324 0.000000 0.133E-07 -153.9831292900 0.000031 0.384E-05 + 8 -154.1766500993 0.001837 0.277E-03 -154.1223549643 0.000000 0.513E-08 -153.9831374714 0.000025 0.922E-06 + 9 -154.1771201462 0.000182 0.434E-04 -154.1223549765 0.000000 0.106E-08 -153.9831396889 0.000023 0.242E-06 + 10 -154.1771891503 0.000036 0.107E-04 -154.1223549796 0.000000 0.235E-09 -153.9831401439 0.000022 0.120E-06 + 11 -154.1772075223 0.000005 0.163E-05 -154.1223549802 0.000000 0.678E-10 -153.9831401009 0.000017 0.214E-06 + 12 -154.1772111411 0.000001 0.291E-06 -154.1223549804 0.000000 0.189E-10 -153.9831399369 0.000003 0.415E-06 + 13 -154.1772117803 0.000000 0.646E-07 -154.1223549805 0.000000 0.573E-11 -153.9831403068 0.000000 0.923E-07 + 14 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07 + 1 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07 + 2 -154.1772119743 0.000000 0.798E-08 -154.1223549805 0.000000 0.652E-12 -153.9831404512 0.000000 0.470E-08 + 3 -154.1772119969 0.000000 0.371E-08 -154.1223549805 0.000000 0.257E-12 -153.9831404602 0.000000 0.150E-08 + 4 -154.1772120052 0.000000 0.114E-08 -154.1223549805 0.000000 0.768E-13 -153.9831404633 0.000000 0.589E-09 + 5 -154.1772120074 0.000000 0.300E-09 -154.1223549805 0.000000 0.225E-13 -153.9831404644 0.000000 0.287E-09 + 6 -154.1772120079 0.000000 0.669E-10 -154.1223549805 0.000000 0.615E-14 -153.9831404648 0.000000 0.159E-09 + 7 -154.1772120081 0.000000 0.167E-10 -154.1223549805 0.000000 0.177E-14 -153.9831404651 0.000000 0.208E-09 + 8 -154.1772120081 0.000000 0.526E-11 -154.1223549805 0.000000 0.476E-15 -153.9831404652 0.000000 0.189E-09 + 9 -154.1772120081 0.000000 0.114E-11 -154.1223549805 0.000000 0.145E-15 -153.9831404652 0.000000 0.173E-09 + 10 -154.1772120081 0.000000 0.231E-12 -154.1223549805 0.000000 0.434E-16 -153.9831404652 0.000000 0.162E-09 + 11 -154.1772120081 0.000000 0.296E-13 -154.1223549805 0.000000 0.992E-17 -153.9831404652 0.000000 0.149E-09 + 12 -154.1772120081 0.000000 0.636E-14 -154.1223549805 0.000000 0.207E-17 -153.9831404652 0.000000 0.129E-09 + 13 -154.1772120081 0.000000 0.173E-14 -154.1223549805 0.000000 0.418E-18 -153.9831404652 0.000000 0.109E-09 + 14 -154.1772120081 0.000000 0.558E-15 -154.1223549805 0.000000 0.994E-19 -153.9831404652 0.000000 0.756E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.485756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7354.205665 s ] [ CPU TIME: 520709.949257 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.283073 GB ] [ VIRT MEM : 32.367096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7354.223784 s ] [ CPU TIME: 520711.251427 s ] <<<<< .. + +* Energy of state 1 -154.1772120080919 +* S^2 of state 1 0.1358573292727270E-11 +* Energy of state 2 -154.1223549805050 +* S^2 of state 2 0.5726482322114014E-16 +* Energy of state 3 -153.9831404651910 +* S^2 of state 3 0.4162298987875662E-09 +* Saved determinants 176515 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.240800 0.9098437 0.8857915 + # Total weight 2.517077 0.9098437 1.771606 + +.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7359.523582 s ] [ CPU TIME: 520815.400706 s ] <<<<< .. + +* Number of generators 171591 + +.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7359.524305 s ] [ CPU TIME: 520815.452345 s ] <<<<< .. + +* Number of selectors 171591 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.1772120080919 +* PT2 Energy denominator -154.1223549805050 +* PT2 Energy denominator -153.9831404651910 + +.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7359.833951 s ] [ CPU TIME: 520837.376784 s ] <<<<< .. + +* Number of generators 87823 + +.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7359.834442 s ] [ CPU TIME: 520837.412453 s ] <<<<< .. + +* Number of selectors 87823 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 102663 +* Number of fragmented tasks 6250 +* Number of threads for PT2 72 +* Memory (Gb) 4.445961062647402 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3810310245 0.173E-02 1.0772647297 0.0419764644 428.9929 + 4 -154.3805219376 0.129E-02 1.0724457323 0.0419466142 520.0939 + 5 -154.3802111442 0.105E-02 1.0692505114 0.0419353970 559.4811 + 6 -154.3808171976 0.104E-02 1.0726068019 0.0420562227 627.1765 + 7 -154.3808133952 0.919E-03 1.0724907019 0.0420586931 709.5479 + 9 -154.3800980989 0.753E-03 1.0700502634 0.0418598438 887.2193 + 15 -154.3801452160 0.681E-03 1.0709127578 0.0418372053 930.3529 + 16 -154.3800854739 0.606E-03 1.0706586219 0.0418189166 960.5275 + 18 -154.3802203615 0.544E-03 1.0707754379 0.0418647277 980.7649 + 19 -154.3803884273 0.495E-03 1.0713781348 0.0419153771 1080.4250 + 20 -154.3802550898 0.488E-03 1.0708921420 0.0418814465 1121.9275 + 22 -154.3804094344 0.459E-03 1.0714952074 0.0419243688 1259.9529 + 27 -154.3803686963 0.369E-03 1.0714751991 0.0419134884 1282.9139 + 28 -154.3804915350 0.377E-03 1.0721791985 0.0419350479 1369.1756 + 30 -154.3807802647 0.413E-03 1.0736767529 0.0419938628 1399.2182 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8760.251789 s ] [ CPU TIME: 621299.989952 s ] <<<<< .. + +* Number of generators 27176 + +.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8760.252168 s ] [ CPU TIME: 621300.017810 s ] <<<<< .. + +* Number of selectors 27176 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 27828 +* Number of fragmented tasks 326 +* Number of threads for PT2 72 +* Memory (Gb) 4.441367199718952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3211536126 0.171E-02 1.0543195014 0.0407691233 937.2071 + 33 -154.3221766197 0.210E-03 1.0617617766 0.0408991825 939.4380 + 35 -154.3222063402 0.216E-03 1.0617486621 0.0409099345 958.9871 + 36 -154.3222657071 0.218E-03 1.0621203607 0.0409196852 978.9660 + 39 -154.3222433208 0.205E-03 1.0618106261 0.0409220338 983.4149 + 40 -154.3221742847 0.210E-03 1.0611962365 0.0409166481 988.0285 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9752.977258 s ] [ CPU TIME: 692504.290221 s ] <<<<< .. + +* Number of generators 56901 + +.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9752.977682 s ] [ CPU TIME: 692504.321261 s ] <<<<< .. + +* Number of selectors 56901 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 63033 +* Number of fragmented tasks 4844 +* Number of threads for PT2 72 +* Memory (Gb) 4.443621167056262 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1890956611 0.215E-02 1.0610760867 0.0438532858 325.4970 + 4 -154.1893479113 0.156E-02 1.0606480902 0.0439583385 347.4159 + 5 -154.1895431827 0.120E-02 1.0626080086 0.0439485773 440.3313 + 6 -154.1896354147 0.937E-03 1.0629818024 0.0439697772 443.9300 + 7 -154.1903717977 0.108E-02 1.0675217222 0.0441026799 471.9919 + 8 -154.1899894835 0.100E-02 1.0651463814 0.0440329134 576.6717 + 11 -154.1908303900 0.797E-03 1.0689400998 0.0442341204 581.4408 + 12 -154.1908846544 0.743E-03 1.0691159932 0.0442509631 657.0153 + 13 -154.1907593825 0.648E-03 1.0686880930 0.0442122768 679.7607 + 14 -154.1906209238 0.602E-03 1.0678205778 0.0441876880 829.4856 + 18 -154.1903264152 0.511E-03 1.0668953618 0.0441062754 831.7910 + 20 -154.1903281943 0.445E-03 1.0672935763 0.0440896959 852.5081 + 22 -154.1901491300 0.403E-03 1.0667282509 0.0440405293 924.3361 + 27 -154.1900339041 0.347E-03 1.0666151474 0.0439982609 1015.3864 + 29 -154.1900414451 0.311E-03 1.0667709759 0.0439935169 1125.9554 +========== ================= =========== =============== =============== ================= + n_d = 305732 + Using pt2-matching weight in selection + # PT2 weight 1.240800 0.9098437 0.8857915 + # Total weight 2.517077 0.9098437 1.771606 + +.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10880.078970 s ] [ CPU TIME: 773365.588272 s ] <<<<< .. + +* Number of generators 171591 + +.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10880.079643 s ] [ CPU TIME: 773365.637881 s ] <<<<< .. + +* Number of selectors 171591 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.164432 0.8080664 1.062769 + # Total weight 2.362158 0.8080664 2.125566 +* Correlation ratio 0.7336603559084930 + +Summary at N_det = 176515 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.17721201 -154.12235498 -153.98314047 +# Excit. (au) 0.00000000 0.05485703 0.19407154 +# Excit. (eV) 0.00000000 1.49273634 5.28095773 +# PT2 -0.20341068 0.00037678 -0.19981930 0.00021045 -0.20690098 0.00031062 +# rPT2 -0.19521967 0.00036161 -0.19196475 0.00020218 -0.19818225 0.00029753 +# +# E+PT2 -154.38062269 0.00037678 -154.32217428 0.00021045 -154.19004145 0.00031062 +# E+rPT2 -154.37243168 0.00036161 -154.31431973 0.00020218 -154.18132271 0.00029753 +# Excit. (au) 0.00000000 0.00053284 0.05844840 0.00043157 0.19058124 0.00048831 +# Excit. (eV) 0.00000000 0.01449944 1.59046268 0.01174357 5.18598179 0.01328752 +# ============ ============================= ============================= ============================= + + N_det = 176515 + N_states = 3 + N_sop = 20100 + + * State 1 + < S^2 > = 1.358573292727270E-012 + E = -154.177212008092 + Variance = 1.07297353264251 + PT norm = 0.204836301847984 + PT2 = -0.203410679854669 + rPT2 = -0.195219670386081 + E+PT2 = -154.380622687947 +/- 3.767778369089285E-004 + E+rPT2 = -154.372431678478 +/- 3.616056206227417E-004 + + * State 2 + < S^2 > = 5.726482322114014E-017 + E = -154.122354980505 + Variance = 1.06119623654173 + PT norm = 0.202278639650604 + PT2 = -0.199819304155984 + rPT2 = -0.191964750038927 + E+PT2 = -154.322174284661 +/- 2.104504532689842E-004 + E+rPT2 = -154.314319730544 +/- 2.021780069148016E-004 + + * State 3 + < S^2 > = 4.162298987875662E-010 + E = -153.983140465191 + Variance = 1.06677097594162 + PT norm = 0.209746315699040 + PT2 = -0.206900979920125 + rPT2 = -0.198182245924971 + E+PT2 = -154.190041445111 +/- 3.106161880180328E-004 + E+rPT2 = -154.181322711116 +/- 2.975269318967534E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.485702758699063E-002 1.49273633623278 + Delta E = 0.194071542900986 5.28095773066934 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.844840328567574E-002 1.59046268485765 + Delta E = 0.190581242835530 5.18598179119103 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.811194793415098E-002 1.58130726483522 + Delta E = 0.191108967362084 5.20034191260044 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.386521508844 + Vee = 149.599203495463 + Vecp = 0.000000000000000E+000 + T = 154.160286398245 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.211809455465 + Vee = 149.535728812700 + Vecp = 0.000000000000000E+000 + T = 154.103906055215 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.173132642564 + Vee = 145.105683540113 + Vecp = 0.000000000000000E+000 + T = 153.634489030216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2487 -154.38185670 + -0.3182 -154.38611453 + -0.4114 -154.39023649 + -0.6198 -154.41772001 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2396 -154.32265666 0.05920004 1.61091581 + -0.3066 -154.32650256 0.05961197 1.62212503 + -0.4102 -154.33220804 0.05802845 1.57903522 + -0.6078 -154.35078100 0.06693901 1.82150393 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2480 -154.19488356 0.18697313 5.08780006 + -0.3073 -154.19159795 0.19451658 5.29306778 + -0.3927 -154.19708600 0.19315049 5.25589460 + -0.5831 -154.22278867 0.19493135 5.30435421 + =========== =================== =================== =================== + +* Number of unique beta determinants 53557 +* Number of unique alpha determinants 53557 + +.. >>>>> [ RES MEM : 27.896214 GB ] [ VIRT MEM : 34.031357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10894.965250 s ] [ CPU TIME: 774417.361430 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 395155 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7685884013772011 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1222511075 0.000038 0.825E-02 -153.9452772996 0.112769 0.163E+00 -153.7932162196 0.100964 0.127E+00 + 2 -154.1881072689 0.012886 0.173E-01 -154.1557477922 0.000002 0.358E-03 -154.0108370283 0.006580 0.104E-01 + 3 -154.2104337279 0.002354 0.126E-02 -154.1565444810 0.000000 0.642E-04 -154.0246411652 0.000976 0.112E-02 + 4 -154.2128873384 0.000663 0.143E-03 -154.1566165749 0.000000 0.689E-05 -154.0263315771 0.000254 0.279E-03 + 5 -154.2131764446 0.000181 0.315E-04 -154.1566274418 0.000000 0.979E-06 -154.0267409950 0.000068 0.455E-04 + 6 -154.2132266170 0.000059 0.896E-05 -154.1566291438 0.000000 0.119E-06 -154.0268309101 0.000022 0.115E-04 + 7 -154.2132418529 0.000019 0.187E-05 -154.1566294221 0.000000 0.166E-07 -154.0268576747 0.000013 0.551E-05 + 8 -154.2132455604 0.000009 0.452E-06 -154.1566294686 0.000000 0.538E-08 -154.0268704354 0.000009 0.223E-05 + 9 -154.2132462491 0.000005 0.335E-06 -154.1566294813 0.000000 0.161E-08 -154.0268758781 0.000008 0.994E-06 + 10 -154.2132465112 0.000002 0.163E-06 -154.1566294858 0.000000 0.362E-09 -154.0268772963 0.000008 0.657E-06 + 11 -154.2132466571 0.000000 0.289E-07 -154.1566294869 0.000000 0.916E-10 -154.0268775075 0.000007 0.513E-06 + 12 -154.2132467042 0.000000 0.391E-08 -154.1566294871 0.000000 0.254E-10 -154.0268774627 0.000006 0.288E-06 + 13 -154.2132467124 0.000000 0.838E-09 -154.1566294872 0.000000 0.741E-11 -154.0268774020 0.000005 0.142E-06 + 14 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07 + 1 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07 + 2 -154.2132467143 0.000000 0.609E-10 -154.1566294872 0.000000 0.829E-12 -154.0268773012 0.000003 0.174E-06 + 3 -154.2132467145 0.000000 0.184E-10 -154.1566294872 0.000000 0.316E-12 -154.0268772682 0.000000 0.362E-07 + 4 -154.2132467145 0.000000 0.536E-11 -154.1566294872 0.000000 0.939E-13 -154.0268773270 0.000000 0.316E-07 + 5 -154.2132467145 0.000000 0.189E-11 -154.1566294872 0.000000 0.261E-13 -154.0268773415 0.000000 0.270E-07 + 6 -154.2132467145 0.000000 0.544E-12 -154.1566294872 0.000000 0.731E-14 -154.0268773439 0.000000 0.198E-07 + 7 -154.2132467145 0.000000 0.156E-12 -154.1566294872 0.000000 0.200E-14 -154.0268773421 0.000000 0.137E-07 + 8 -154.2132467145 0.000000 0.438E-13 -154.1566294872 0.000000 0.481E-15 -154.0268773394 0.000000 0.851E-08 + 9 -154.2132467145 0.000000 0.104E-13 -154.1566294872 0.000000 0.137E-15 -154.0268773362 0.000000 0.329E-08 + 10 -154.2132467145 -0.000000 0.277E-14 -154.1566294872 0.000000 0.407E-16 -154.0268773347 0.000000 0.816E-09 + 11 -154.2132467145 -0.000000 0.677E-15 -154.1566294872 0.000000 0.101E-16 -154.0268773343 0.000000 0.162E-09 + 12 -154.2132467145 -0.000000 0.159E-15 -154.1566294872 0.000000 0.221E-17 -154.0268773343 0.000000 0.386E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.431175 GB ] [ VIRT MEM : 34.567348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11271.462559 s ] [ CPU TIME: 800579.576821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.989758 GB ] [ VIRT MEM : 34.125443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11271.520089 s ] [ CPU TIME: 800583.709133 s ] <<<<< .. + +* Energy of state 1 -154.2132467145308 +* S^2 of state 1 -0.2206446785109824E-13 +* Energy of state 2 -154.1566294872317 +* S^2 of state 2 0.1446411681918217E-15 +* Energy of state 3 -154.0268773342894 +* S^2 of state 3 0.2494950194413462E-09 +* Saved determinants 395155 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.164432 0.8080664 1.062769 + # Total weight 2.360662 0.8080664 2.127276 + +.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11282.880099 s ] [ CPU TIME: 800758.405809 s ] <<<<< .. + +* Number of generators 387386 + +.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11282.881305 s ] [ CPU TIME: 800758.492915 s ] <<<<< .. + +* Number of selectors 387386 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 +* PT2 Energy denominator -154.2132467145308 +* PT2 Energy denominator -154.1566294872317 +* PT2 Energy denominator -154.0268773342894 + +.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11283.476667 s ] [ CPU TIME: 800791.194150 s ] <<<<< .. + +* Number of generators 192406 + +.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11283.477433 s ] [ CPU TIME: 800791.249782 s ] <<<<< .. + +* Number of selectors 192406 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 223171 +* Number of fragmented tasks 8031 +* Number of threads for PT2 72 +* Memory (Gb) 9.800784437432885 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3775580146 0.956E-03 0.9048148059 0.0324159108 740.1785 + 4 -154.3780255491 0.847E-03 0.9068387088 0.0325234347 756.5745 + 5 -154.3785263037 0.774E-03 0.9109514088 0.0325668547 963.5874 + 6 -154.3778947614 0.832E-03 0.9073026637 0.0324413636 1010.2806 + 7 -154.3780070703 0.741E-03 0.9076287140 0.0324814480 1118.3154 + 8 -154.3777417314 0.745E-03 0.9063796872 0.0324169349 1329.1365 + 9 -154.3782048104 0.814E-03 0.9094200320 0.0324981929 1391.8764 + 14 -154.3782524792 0.447E-03 0.9102141786 0.0324877164 1566.5984 + 18 -154.3783353678 0.321E-03 0.9116365629 0.0324741998 1585.6265 + 19 -154.3783232638 0.304E-03 0.9118436733 0.0324638861 1743.8500 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13029.883777 s ] [ CPU TIME: 926016.211720 s ] <<<<< .. + +* Number of generators 54080 + +.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13029.884230 s ] [ CPU TIME: 926016.244554 s ] <<<<< .. + +* Number of selectors 54080 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 60144 +* Number of fragmented tasks 4672 +* Number of threads for PT2 72 +* Memory (Gb) 9.790293967723846 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3182172346 0.138E-02 0.9009365472 0.0314468889 787.9171 + 12 -154.3206258780 0.737E-03 0.9110408367 0.0320257374 868.3322 + 15 -154.3201275353 0.594E-03 0.9088986841 0.0319082187 969.3239 + 20 -154.3200127405 0.429E-03 0.9084116199 0.0318773311 987.0949 + 22 -154.3198305354 0.402E-03 0.9075389550 0.0318364401 993.6979 + 23 -154.3198283067 0.384E-03 0.9073941615 0.0318400935 1004.1450 + 24 -154.3198800803 0.371E-03 0.9076163492 0.0318524038 1050.5719 + 25 -154.3198696576 0.358E-03 0.9075669156 0.0318488303 1055.8920 + 26 -154.3198141651 0.349E-03 0.9074029816 0.0318352255 1065.1889 + 27 -154.3198575631 0.338E-03 0.9075662493 0.0318464873 1133.8109 + 28 -154.3199055953 0.315E-03 0.9078643370 0.0318539683 1172.6619 + 29 -154.3199434319 0.306E-03 0.9081156903 0.0318608657 1228.2100 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14259.929631 s ] [ CPU TIME: 1014177.485652 s ] <<<<< .. + +* Number of generators 141669 + +.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14259.930294 s ] [ CPU TIME: 1014177.533056 s ] <<<<< .. + +* Number of selectors 141669 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* Number of tasks 159209 +* Number of fragmented tasks 6652 +* Number of threads for PT2 72 +* Memory (Gb) 9.796942016594112 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1868743358 0.218E-02 0.8727982406 0.0320450037 727.4551 + 4 -154.1875640305 0.162E-02 0.8770563711 0.0321300167 805.1639 + 7 -154.1873083281 0.876E-03 0.8757770660 0.0320647148 902.1750 + 8 -154.1869937086 0.821E-03 0.8738659805 0.0320037718 930.7559 + 9 -154.1869397594 0.744E-03 0.8738182120 0.0319866072 1085.8459 + 12 -154.1873784239 0.536E-03 0.8760492621 0.0320704718 1201.6809 + 14 -154.1873359542 0.433E-03 0.8760675311 0.0320539269 1275.2113 + 17 -154.1872814303 0.372E-03 0.8762124038 0.0320274990 1285.6119 + 18 -154.1872270474 0.355E-03 0.8759467944 0.0320201742 1299.8984 + 19 -154.1872425983 0.351E-03 0.8762071782 0.0320166570 1334.5413 + 20 -154.1870720403 0.361E-03 0.8755489903 0.0319730072 1500.1959 + 24 -154.1871648980 0.358E-03 0.8759862065 0.0319949891 1677.0824 + 27 -154.1869327357 0.351E-03 0.8745390659 0.0319590866 1807.6150 + 29 -154.1870719773 0.326E-03 0.8751304713 0.0319910332 1868.4079 + 33 -154.1870645419 0.265E-03 0.8752628448 0.0319821282 1911.7468 + 34 -154.1870388258 0.284E-03 0.8749944016 0.0319811317 1947.0559 + 36 -154.1870754370 0.286E-03 0.8754078383 0.0319795927 1966.9494 + 37 -154.1870826969 0.278E-03 0.8754318286 0.0319823958 2038.9400 + 40 -154.1871245369 0.262E-03 0.8756393201 0.0319908039 2042.9478 + 41 -154.1870559437 0.258E-03 0.8750174637 0.0319843718 2277.1585 +========== ================= =========== =============== =============== ================= + n_d = 684428 + Using pt2-matching weight in selection + # PT2 weight 1.164432 0.8080664 1.062769 + # Total weight 2.360662 0.8080664 2.127276 + +.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16539.778855 s ] [ CPU TIME: 1177629.583840 s ] <<<<< .. + +* Number of generators 387386 + +.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16539.780043 s ] [ CPU TIME: 1177629.669650 s ] <<<<< .. + +* Number of selectors 387386 +* Number of comb teeth 100 +* pt2_n_tasks_max 39 + Using pt2-matching weight in selection + # PT2 weight 1.111048 0.8648452 1.040708 + # Total weight 2.252437 0.8648452 2.083117 +* Correlation ratio 0.7822398342729882 + +Summary at N_det = 395155 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.21324671 -154.15662949 -154.02687733 +# Excit. (au) 0.00000000 0.05661723 0.18636938 +# Excit. (eV) 0.00000000 1.54063383 5.07137113 +# PT2 -0.16490970 0.00027531 -0.16339525 0.00028864 -0.16017861 0.00025804 +# rPT2 -0.15973119 0.00026667 -0.15834748 0.00027972 -0.15521418 0.00025004 +# +# E+PT2 -154.37815642 0.00027531 -154.32002474 0.00028864 -154.18705594 0.00025804 +# E+rPT2 -154.37297790 0.00026667 -154.31497696 0.00027972 -154.18209152 0.00025004 +# Excit. (au) 0.00000000 0.00038935 0.05813167 0.00039889 0.19110047 0.00037733 +# Excit. (eV) 0.00000000 0.01059475 1.58184404 0.01085426 5.20011076 0.01026776 +# ============ ============================= ============================= ============================= + + N_det = 395155 + N_states = 3 + N_sop = 40154 + + * State 1 + < S^2 > = -2.206446785109824E-014 + E = -154.213246714531 + Variance = 0.911068813801539 + PT norm = 0.180056046339523 + PT2 = -0.164909701872914 + rPT2 = -0.159731188033460 + E+PT2 = -154.378156416404 +/- 2.753118905261598E-004 + E+rPT2 = -154.372977902564 +/- 2.666665141834478E-004 + + * State 2 + < S^2 > = 1.446411681918217E-016 + E = -154.156629487232 + Variance = 0.908525846034389 + PT norm = 0.178543726727423 + PT2 = -0.163395254990284 + rPT2 = -0.158347475947957 + E+PT2 = -154.320024742222 +/- 2.886413545106807E-004 + E+rPT2 = -154.314976963180 +/- 2.797243404876318E-004 + + * State 3 + < S^2 > = 2.494950194413462E-010 + E = -154.026877334289 + Variance = 0.875017463683371 + PT norm = 0.178841750742791 + PT2 = -0.160178609382432 + rPT2 = -0.155214181297813 + E+PT2 = -154.187055943672 +/- 2.580382648912551E-004 + E+rPT2 = -154.182091515587 +/- 2.500408649008847E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.661722729911389E-002 1.54063382876728 + Delta E = 0.186369380241388 5.07137112754315 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.813167418174348E-002 1.58184404358271 + Delta E = 0.191100472731869 5.20011076184836 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.800093938461259E-002 1.57828656716316 + Delta E = 0.190886386977013 5.19428518945771 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.356887237079 + Vee = 149.521766942777 + Vecp = 0.000000000000000E+000 + T = 154.172053972727 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.203786271220 + Vee = 149.474667550457 + Vecp = 0.000000000000000E+000 + T = 154.122669626486 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.207837092188 + Vee = 145.070684429529 + Vecp = 0.000000000000000E+000 + T = 153.660455721325 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1952 -154.37543642 + -0.2487 -154.37903948 + -0.3182 -154.38297603 + -0.4114 -154.38697134 + -0.6198 -154.40959724 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1920 -154.31807273 0.05736369 1.56094619 + -0.2396 -154.32057575 0.05846373 1.59087976 + -0.3066 -154.32399524 0.05898078 1.60494950 + -0.4102 -154.32910401 0.05786733 1.57465075 + -0.6078 -154.34487565 0.06472159 1.76116492 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1982 -154.18486868 0.19056774 5.18561435 + -0.2480 -154.18959232 0.18944716 5.15512181 + -0.3073 -154.18969823 0.19327780 5.25935878 + -0.3927 -154.19398462 0.19298672 5.25143818 + -0.5831 -154.21470736 0.19488988 5.30322575 + =========== =================== =================== =================== + +* Number of unique beta determinants 113814 +* Number of unique alpha determinants 113814 + +.. >>>>> [ RES MEM : 34.783810 GB ] [ VIRT MEM : 40.496075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16600.063668 s ] [ CPU TIME: 1181873.238523 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 924082 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.745034810155630 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9613614961 0.125370 0.148E+00 -153.8328951315 0.098263 0.122E+00 -149.9827061469 0.860909 0.310E+05 + 2 -154.2204393668 0.008125 0.916E-02 -154.0409524139 0.006857 0.890E-02 -152.0765475236 0.750882 0.715E+04 + 3 -154.2370024420 0.001773 0.155E-02 -154.0557207477 0.001113 0.113E-02 -153.7504242346 0.057556 0.507E+00 + 4 -154.2392373545 0.000816 0.193E-03 -154.1284478008 0.005716 0.323E-01 -154.0576208552 0.000278 0.212E-03 + 5 -154.2396014812 0.000329 0.322E-04 -154.1715806601 0.000895 0.467E-02 -154.0580219937 0.000073 0.467E-04 + 6 -154.2396602995 0.000291 0.791E-05 -154.1789745127 0.000154 0.617E-03 -154.0581319965 0.000026 0.166E-04 + 7 -154.2396728540 0.000238 0.338E-05 -154.1803373425 0.000029 0.108E-03 -154.0581731366 0.000011 0.632E-05 + 8 -154.2396742326 0.000162 0.537E-05 -154.1805428886 0.000008 0.167E-04 -154.0581909740 0.000005 0.225E-05 + 9 -154.2396745236 0.000078 0.335E-05 -154.1805764646 0.000003 0.374E-05 -154.0581969683 0.000004 0.895E-06 + 10 -154.2396764700 0.000017 0.129E-05 -154.1805850058 0.000001 0.721E-06 -154.0581985613 0.000003 0.444E-06 + 11 -154.2396786451 0.000002 0.346E-06 -154.1805868388 0.000000 0.169E-06 -154.0581989877 0.000001 0.153E-06 + 12 -154.2396793365 0.000000 0.837E-07 -154.1805872381 0.000000 0.536E-07 -154.0581991188 0.000000 0.446E-07 + 13 -154.2396794901 0.000000 0.204E-07 -154.1805873445 0.000000 0.144E-07 -154.0581991629 0.000000 0.148E-07 + 14 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08 + 1 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08 + 2 -154.2396795395 0.000000 0.125E-08 -154.1805873844 0.000000 0.109E-08 -154.0581991822 0.000000 0.131E-08 + 3 -154.2396795421 0.000000 0.462E-09 -154.1805873873 0.000000 0.481E-09 -154.0581991856 0.000000 0.177E-08 + 4 -154.2396795429 0.000000 0.889E-10 -154.1805873884 0.000000 0.150E-09 -154.0581991877 0.000000 0.209E-08 + 5 -154.2396795431 0.000000 0.200E-10 -154.1805873887 0.000000 0.428E-10 -154.0581991875 0.000000 0.218E-08 + 6 -154.2396795432 0.000000 0.512E-11 -154.1805873888 0.000000 0.117E-10 -154.0581991880 0.000000 0.459E-08 + 7 -154.2396795432 0.000000 0.134E-11 -154.1805873888 0.000000 0.256E-11 -154.0581991880 0.000000 0.485E-08 + 8 -154.2396795432 0.000000 0.306E-12 -154.1805873888 0.000000 0.608E-12 -154.0581991875 0.000000 0.407E-08 + 9 -154.2396795432 -0.000000 0.974E-13 -154.1805873888 0.000000 0.164E-12 -154.0581991864 0.000000 0.270E-08 + 10 -154.2396795432 -0.000000 0.247E-13 -154.1805873888 0.000000 0.417E-13 -154.0581991850 0.000000 0.989E-09 + 11 -154.2396795432 -0.000000 0.663E-14 -154.1805873888 0.000000 0.112E-13 -154.0581991845 0.000000 0.188E-09 + 12 -154.2396795432 -0.000000 0.172E-14 -154.1805873889 0.000000 0.277E-14 -154.0581991844 0.000000 0.291E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.665874 GB ] [ VIRT MEM : 41.323948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18130.774326 s ] [ CPU TIME: 1288655.815420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.633301 GB ] [ VIRT MEM : 40.289757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18130.908253 s ] [ CPU TIME: 1288661.724294 s ] <<<<< .. + +* Energy of state 1 -154.2396795432030 +* S^2 of state 1 -0.3721914316489950E-12 +* Energy of state 2 -154.1805873888505 +* S^2 of state 2 0.2652197415998219E-14 +* Energy of state 3 -154.0581991843887 +* S^2 of state 3 0.2096300022916519E-09 +* Saved determinants 924082 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.111048 0.8648452 1.040708 + # Total weight 2.254386 0.8648452 2.087250 + +.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18156.905951 s ] [ CPU TIME: 1289005.558572 s ] <<<<< .. + +* Number of generators 906659 + +.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18156.908259 s ] [ CPU TIME: 1289005.722620 s ] <<<<< .. + +* Number of selectors 906659 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 +* PT2 Energy denominator -154.2396795432030 +* PT2 Energy denominator -154.1805873888505 +* PT2 Energy denominator -154.0581991843887 + +.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18158.318537 s ] [ CPU TIME: 1289060.855671 s ] <<<<< .. + +* Number of generators 424701 + +.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18158.319803 s ] [ CPU TIME: 1289060.947257 s ] <<<<< .. + +* Number of selectors 424701 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* Number of tasks 488220 +* Number of fragmented tasks 9507 +* Number of threads for PT2 72 +* Memory (Gb) 22.75337255101651 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3760264776 0.387E-03 0.7836764102 0.0257120323 1307.1749 + 4 -154.3750744663 0.112E-02 0.7789640923 0.0255115716 1656.8679 + 6 -154.3761997781 0.106E-02 0.7846120578 0.0257396990 2023.3101 + 7 -154.3765112752 0.971E-03 0.7871372328 0.0257699033 2084.1989 + 11 -154.3768727473 0.684E-03 0.7869203779 0.0259231490 2344.2259 + 14 -154.3768877139 0.621E-03 0.7874210676 0.0259098911 2528.2210 + 18 -154.3768435859 0.494E-03 0.7869073844 0.0259073052 2799.9428 + 20 -154.3766598833 0.461E-03 0.7863359287 0.0258601380 3059.7281 + 24 -154.3767114731 0.386E-03 0.7864772797 0.0258756513 3172.3868 + 27 -154.3765993344 0.359E-03 0.7855914499 0.0258616782 3460.8188 + 28 -154.3765567381 0.348E-03 0.7852598782 0.0258563081 3523.9379 + 29 -154.3766007320 0.339E-03 0.7855983271 0.0258624472 3614.6979 + 30 -154.3765976046 0.327E-03 0.7855489133 0.0258666163 3703.5391 + 31 -154.3765438081 0.321E-03 0.7851749559 0.0258579925 3750.0819 + 33 -154.3766926079 0.340E-03 0.7860393373 0.0258872692 3976.8328 + 34 -154.3767048329 0.328E-03 0.7859904702 0.0258934984 3992.6489 + 36 -154.3766987658 0.319E-03 0.7861829330 0.0258856298 4174.1509 + 39 -154.3765691903 0.297E-03 0.7857115116 0.0258551383 4250.2568 + 43 -154.3766048500 0.265E-03 0.7858455903 0.0258640630 4613.5418 + 44 -154.3766351340 0.260E-03 0.7860518882 0.0258680817 4615.2568 + 50 -154.3766703596 0.253E-03 0.7859254397 0.0258833989 4723.7100 + 51 -154.3766762317 0.248E-03 0.7859029818 0.0258856368 4734.4208 + 53 -154.3766598974 0.239E-03 0.7857965625 0.0258852880 4948.4771 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23149.391896 s ] [ CPU TIME: 1645562.616044 s ] <<<<< .. + +* Number of generators 111941 + +.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23149.392458 s ] [ CPU TIME: 1645562.657517 s ] <<<<< .. + +* Number of selectors 111941 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 126181 +* Number of fragmented tasks 5509 +* Number of threads for PT2 72 +* Memory (Gb) 22.72967943202704 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3168133990 0.178E-02 0.7805842346 0.0257447502 691.1664 + 5 -154.3171306068 0.921E-03 0.7827649626 0.0257868664 737.1022 + 6 -154.3176821855 0.922E-03 0.7851296919 0.0259218234 812.3712 + 7 -154.3183377700 0.101E-02 0.7885292292 0.0260603469 897.1562 + 8 -154.3181007244 0.782E-03 0.7879904977 0.0259880198 1038.5901 + 10 -154.3181039297 0.618E-03 0.7874851547 0.0260158946 1070.6652 + 11 -154.3182946182 0.586E-03 0.7888456694 0.0260456083 1072.9932 + 12 -154.3183619431 0.522E-03 0.7888951020 0.0260668194 1151.3981 + 14 -154.3179593826 0.530E-03 0.7870784004 0.0259722932 1189.7193 + 15 -154.3178735466 0.492E-03 0.7862061315 0.0259696330 1281.8963 + 17 -154.3176904985 0.425E-03 0.7849994453 0.0259458329 1297.0003 + 19 -154.3176791304 0.380E-03 0.7853889366 0.0259256022 1397.3291 + 20 -154.3176868127 0.351E-03 0.7857760619 0.0259147297 1407.1376 + 22 -154.3178076613 0.334E-03 0.7869035720 0.0259288935 1448.7291 + 23 -154.3178459696 0.298E-03 0.7871692094 0.0259337188 1503.5244 + 24 -154.3179552311 0.306E-03 0.7879677628 0.0259508859 1591.7891 + 26 -154.3181913547 0.347E-03 0.7894856052 0.0259906517 1612.3475 + 27 -154.3183207139 0.358E-03 0.7901401560 0.0260144981 1656.9751 + 28 -154.3182766264 0.348E-03 0.7898695623 0.0260080126 1719.3331 + 29 -154.3183158426 0.347E-03 0.7902917098 0.0260086767 1779.3382 + 30 -154.3182914418 0.336E-03 0.7900779498 0.0260061669 1814.5191 + 32 -154.3183099162 0.318E-03 0.7903415103 0.0260048128 2018.8012 + 38 -154.3182019668 0.300E-03 0.7893666513 0.0259982411 2029.3400 + 39 -154.3182331209 0.294E-03 0.7896353902 0.0260012097 2066.7881 + 41 -154.3182793675 0.287E-03 0.7895946037 0.0260177444 2102.6531 + 42 -154.3182527684 0.281E-03 0.7893187401 0.0260161513 2167.0853 + 44 -154.3182753646 0.275E-03 0.7896850562 0.0260126717 2214.5862 + 45 -154.3183188332 0.279E-03 0.7899682123 0.0260200724 2230.0494 + 47 -154.3183138552 0.267E-03 0.7901078915 0.0260156537 2314.1559 + 48 -154.3183741847 0.264E-03 0.7904131702 0.0260267832 2330.4463 + 50 -154.3183861818 0.255E-03 0.7902466774 0.0260353020 2354.6737 + 51 -154.3184005651 0.250E-03 0.7903976015 0.0260361452 2446.7682 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25600.453177 s ] [ CPU TIME: 1817676.936260 s ] <<<<< .. + +* Number of generators 372218 + +.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25600.454353 s ] [ CPU TIME: 1817677.021442 s ] <<<<< .. + +* Number of selectors 372218 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 424522 +* Number of fragmented tasks 8144 +* Number of threads for PT2 72 +* Memory (Gb) 22.74940479122102 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1842280466 0.919E-03 0.7190739806 0.0240931290 1115.5511 + 4 -154.1845039574 0.653E-03 0.7192216248 0.0241834601 1301.5130 + 5 -154.1847699727 0.593E-03 0.7203956107 0.0242146240 1516.8780 + 7 -154.1858800575 0.801E-03 0.7278450484 0.0243835865 1588.6990 + 8 -154.1856553902 0.700E-03 0.7264485718 0.0243432899 1754.1449 + 9 -154.1858592186 0.665E-03 0.7279093055 0.0243750605 1766.2513 + 10 -154.1859427383 0.614E-03 0.7289347116 0.0243802363 1868.8991 + 11 -154.1859474642 0.558E-03 0.7288880858 0.0243813167 1949.3400 + 12 -154.1859929862 0.500E-03 0.7290988738 0.0243866897 2364.4191 + 14 -154.1860195139 0.485E-03 0.7291208126 0.0243983269 2659.9959 + 23 -154.1857880411 0.424E-03 0.7288478483 0.0243206805 2750.3769 + 26 -154.1857436226 0.379E-03 0.7286842012 0.0243065779 2772.8098 + 27 -154.1858555823 0.382E-03 0.7293992597 0.0243229717 2939.3829 + 28 -154.1858438224 0.367E-03 0.7292167334 0.0243259343 3110.3260 + 29 -154.1860033954 0.389E-03 0.7305183849 0.0243416358 3249.2000 + 32 -154.1860340362 0.355E-03 0.7308647667 0.0243468169 3263.0739 + 33 -154.1859636553 0.351E-03 0.7303561352 0.0243372608 3314.9035 + 34 -154.1860088729 0.306E-03 0.7302781229 0.0243568600 3498.6998 + 38 -154.1859667951 0.276E-03 0.7299733542 0.0243529195 3575.9049 + 41 -154.1860637676 0.252E-03 0.7305913476 0.0243661849 3578.9112 + 42 -154.1860802713 0.246E-03 0.7306386989 0.0243709365 3733.3470 + 43 -154.1860253611 0.231E-03 0.7302831353 0.0243621358 4038.9584 +========== ================= =========== =============== =============== ================= + n_d = 1600556 + Using pt2-matching weight in selection + # PT2 weight 1.111048 0.8648452 1.040708 + # Total weight 2.254386 0.8648452 2.087250 + +.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29645.242766 s ] [ CPU TIME: 2106537.464912 s ] <<<<< .. + +* Number of generators 906659 + +.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29645.245146 s ] [ CPU TIME: 2106537.633986 s ] <<<<< .. + +* Number of selectors 906659 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 + Using pt2-matching weight in selection + # PT2 weight 1.143429 1.055114 0.8288794 + # Total weight 2.320091 1.055114 1.662405 +* Correlation ratio 0.8179225381954790 + +Summary at N_det = 924082 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.23967954 -154.18058739 -154.05819918 +# Excit. (au) 0.00000000 0.05909215 0.18148036 +# Excit. (eV) 0.00000000 1.60798005 4.93833403 +# PT2 -0.13707591 0.00024014 -0.13781364 0.00024041 -0.12788836 0.00023447 +# rPT2 -0.13361488 0.00023407 -0.13431619 0.00023431 -0.12484551 0.00022889 +# +# E+PT2 -154.37675546 0.00024014 -154.31840103 0.00024041 -154.18608755 0.00023447 +# E+rPT2 -154.37329443 0.00023407 -154.31490358 0.00023431 -154.18304469 0.00022889 +# Excit. (au) 0.00000000 0.00033961 0.05835443 0.00033980 0.19066791 0.00033562 +# Excit. (eV) 0.00000000 0.00924113 1.58790545 0.00924637 5.18834016 0.00913267 +# ============ ============================= ============================= ============================= + + N_det = 924082 + N_states = 3 + N_sop = 82977 + + * State 1 + < S^2 > = -3.721914316489950E-013 + E = -154.239679543203 + Variance = 0.786332896794573 + PT norm = 0.160944198876299 + PT2 = -0.137075914802099 + rPT2 = -0.133614883770958 + E+PT2 = -154.376755458005 +/- 2.401371449586480E-004 + E+rPT2 = -154.373294426974 +/- 2.340739199812235E-004 + + * State 2 + < S^2 > = 2.652197415998219E-015 + E = -154.180587388850 + Variance = 0.790329326531235 + PT norm = 0.161365893594239 + PT2 = -0.137813642660540 + rPT2 = -0.134316189890800 + E+PT2 = -154.318401031511 +/- 2.404094714257097E-004 + E+rPT2 = -154.314903578741 +/- 2.343083282044920E-004 + + * State 3 + < S^2 > = 2.096300022916519E-010 + E = -154.058199184389 + Variance = 0.730639308262550 + PT norm = 0.156118400049324 + PT2 = -0.127888362231063 + rPT2 = -0.124845508296138 + E+PT2 = -154.186087546620 +/- 2.344664484443688E-004 + E+rPT2 = -154.183044692685 +/- 2.288877769936567E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.909215435255533E-002 1.60798005047678 + Delta E = 0.181480358814298 4.93833402630276 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.835442649411418E-002 1.58790544510739 + Delta E = 0.190667911385334 5.18834016347610 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.839084823270468E-002 1.58889653148255 + Delta E = 0.190249734289097 5.17696098064407 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.348488885223 + Vee = 149.466522251230 + Vecp = 0.000000000000000E+000 + T = 154.192467483745 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.193855350117 + Vee = 149.423813099373 + Vecp = 0.000000000000000E+000 + T = 154.139635254848 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.286056623435 + Vee = 145.074494814972 + Vecp = 0.000000000000000E+000 + T = 153.703543017029 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1597 -154.37491381 + -0.1952 -154.37519515 + -0.2487 -154.37767410 + -0.3182 -154.38100588 + -0.4114 -154.38464758 + -0.6198 -154.40379904 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1583 -154.31449342 0.06042040 1.64412336 + -0.1920 -154.31646699 0.05872816 1.59807539 + -0.2396 -154.31884636 0.05882774 1.60078484 + -0.3066 -154.32198934 0.05901654 1.60592254 + -0.4102 -154.32664362 0.05800396 1.57836885 + -0.6078 -154.34041333 0.06338571 1.72481372 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1552 -154.18696320 0.18795061 5.11439866 + -0.1982 -154.18583689 0.18935826 5.15270263 + -0.2480 -154.18836303 0.18931107 5.15141873 + -0.3073 -154.18881677 0.19218912 5.22973434 + -0.3927 -154.19216182 0.19248576 5.23780641 + -0.5831 -154.20910992 0.19468911 5.29776266 + =========== =================== =================== =================== + +* Number of unique beta determinants 239198 +* Number of unique alpha determinants 239198 + +.. >>>>> [ RES MEM : 42.003963 GB ] [ VIRT MEM : 47.952003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29907.642102 s ] [ CPU TIME: 2124220.835661 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 2255338 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.082738425582647 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1788186699 0.000856 0.547E-02 -153.9474809613 0.133249 0.249E+00 -153.8008487584 0.122878 0.198E+00 + 2 -154.2256622355 0.008319 0.163E-01 -154.1999021013 0.000056 0.292E-03 -154.0510398032 0.007501 0.131E-01 + 3 -154.2540099692 0.002155 0.177E-02 -154.2007489002 0.000005 0.410E-04 -154.0737425301 0.001611 0.173E-02 + 4 -154.2579036914 0.000431 0.253E-03 -154.2008420420 0.000001 0.143E-04 -154.0767269322 0.000600 0.489E-03 + 5 -154.2585253574 0.000097 0.652E-04 -154.2008638557 0.000000 0.315E-05 -154.0775205080 0.000328 0.959E-04 + 6 -154.2586451861 0.000059 0.172E-04 -154.2008699768 0.000000 0.556E-06 -154.0777478805 0.000214 0.324E-04 + 7 -154.2586820915 0.000039 0.357E-05 -154.2008710491 0.000000 0.563E-07 -154.0778085947 0.000251 0.889E-05 + 8 -154.2586913542 0.000031 0.137E-05 -154.2008712017 0.000000 0.101E-07 -154.0778300604 0.000222 0.322E-05 + 9 -154.2586935233 0.000034 0.254E-06 -154.2008712290 0.000000 0.270E-08 -154.0778372131 0.000224 0.155E-05 + 10 -154.2586941231 0.000030 0.306E-06 -154.2008712356 0.000000 0.649E-09 -154.0778396625 0.000230 0.656E-06 + 11 -154.2586938969 0.000020 0.435E-06 -154.2008712372 0.000000 0.120E-09 -154.0778406991 0.000225 0.124E-05 + 12 -154.2586939083 0.000003 0.357E-06 -154.2008712375 0.000000 0.294E-10 -154.0778407534 0.000225 0.112E-05 + 13 -154.2586944114 0.000000 0.546E-07 -154.2008712376 0.000000 0.838E-11 -154.0778405759 0.000221 0.984E-06 + 14 -154.2586945333 0.000000 0.105E-07 -154.2008712377 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05 + 1 -154.2586945333 0.000000 0.105E-07 -154.2008712375 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05 + 2 -154.2586945536 0.000000 0.298E-08 -154.2008712374 0.000000 0.877E-12 -154.0778399932 0.000207 0.149E-05 + 3 -154.2586945618 0.000000 0.860E-09 -154.2008712374 0.000000 0.381E-12 -154.0778376695 0.000150 0.328E-05 + 4 -154.2586945635 0.000000 0.240E-09 -154.2008712374 0.000000 0.128E-12 -154.0778373237 0.000078 0.403E-05 + 5 -154.2586945639 0.000000 0.146E-09 -154.2008712374 0.000000 0.386E-13 -154.0778413541 0.000058 0.513E-05 + 6 -154.2586945641 0.000000 0.412E-10 -154.2008712374 0.000000 0.108E-13 -154.0778422012 0.000036 0.364E-05 + 7 -154.2586945641 0.000000 0.641E-11 -154.2008712374 0.000000 0.231E-14 -154.0778413919 0.000012 0.152E-05 + 8 -154.2586945642 0.000000 0.153E-11 -154.2008712374 0.000000 0.668E-15 -154.0778409709 0.000002 0.239E-06 + 9 -154.2586945642 0.000000 0.400E-12 -154.2008712375 0.000000 0.176E-15 -154.0778410060 0.000000 0.464E-07 + 10 -154.2586945642 0.000000 0.124E-12 -154.2008712375 0.000000 0.364E-16 -154.0778410290 0.000000 0.106E-07 + 11 -154.2586945642 0.000000 0.283E-13 -154.2008712375 -0.000000 0.997E-17 -154.0778410402 0.000000 0.261E-08 + 12 -154.2586945642 0.000000 0.767E-14 -154.2008712375 -0.000000 0.448E-17 -154.0778410449 0.000000 0.601E-09 + 13 -154.2586945642 0.000000 0.187E-14 -154.2008712375 -0.000000 0.352E-17 -154.0778410462 0.000000 0.153E-09 + 14 -154.2586945642 0.000000 0.471E-15 -154.2008712375 -0.000000 0.371E-17 -154.0778410466 0.000000 0.474E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.731625 GB ] [ VIRT MEM : 49.671600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37198.228603 s ] [ CPU TIME: 2613904.915193 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 41.211121 GB ] [ VIRT MEM : 47.150593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37198.597574 s ] [ CPU TIME: 2613911.964334 s ] <<<<< .. + +* Energy of state 1 -154.2586945641604 +* S^2 of state 1 0.1242125784329835E-13 +* Energy of state 2 -154.2008712375071 +* S^2 of state 2 -0.6753644097764596E-17 +* Energy of state 3 -154.0778410465582 +* S^2 of state 3 0.1111824100657748E-09 +* Saved determinants 2255338 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.143429 1.055114 0.8288794 + # Total weight 2.315932 1.055114 1.660931 + +.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37262.659635 s ] [ CPU TIME: 2614690.226386 s ] <<<<< .. + +* Number of generators 2210313 + +.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37262.664779 s ] [ CPU TIME: 2614690.591379 s ] <<<<< .. + +* Number of selectors 2210313 +* Number of comb teeth 100 +* pt2_n_tasks_max 222 +* PT2 Energy denominator -154.2586945641604 +* PT2 Energy denominator -154.2008712375071 +* PT2 Energy denominator -154.0778410465582 + +.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37266.072161 s ] [ CPU TIME: 2614788.986778 s ] <<<<< .. + +* Number of generators 986667 + +.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37266.074499 s ] [ CPU TIME: 2614788.989055 s ] <<<<< .. + +* Number of selectors 986667 +* Number of comb teeth 100 +* pt2_n_tasks_max 99 +* Number of tasks 1112459 +* Number of fragmented tasks 10639 +* Number of threads for PT2 72 +* Memory (Gb) 55.35202865708619 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3759001398 0.148E-02 0.6925677631 0.0214563477 2367.8926 + 4 -154.3755973706 0.109E-02 0.6911110510 0.0213969280 2538.5072 + 5 -154.3748358004 0.117E-02 0.6853931972 0.0212907365 3139.6355 + 7 -154.3759928281 0.115E-02 0.6909803433 0.0215323680 3233.5208 + 8 -154.3757073764 0.103E-02 0.6888442131 0.0214966837 3497.1246 + 9 -154.3754835903 0.908E-03 0.6879934345 0.0214381818 3744.7357 + 12 -154.3757021812 0.720E-03 0.6900346376 0.0214605227 3873.5627 + 13 -154.3758119772 0.651E-03 0.6910266643 0.0214704274 3955.7226 + 14 -154.3759769252 0.625E-03 0.6919021947 0.0215087576 4236.2112 + 16 -154.3759157177 0.556E-03 0.6915974897 0.0214938224 4316.5267 + 17 -154.3758715223 0.530E-03 0.6909807305 0.0214984894 4915.1317 + 20 -154.3757126002 0.470E-03 0.6909627677 0.0214460868 5054.6126 + 23 -154.3755909656 0.415E-03 0.6901868342 0.0214289969 5173.5737 + 25 -154.3755243568 0.413E-03 0.6900739331 0.0214087998 5313.0388 + 27 -154.3755860554 0.392E-03 0.6904667356 0.0214183127 5820.7817 + 28 -154.3755939878 0.378E-03 0.6905849635 0.0214196715 5968.4750 + 29 -154.3756920737 0.378E-03 0.6913856752 0.0214320677 6078.9746 + 31 -154.3757159746 0.372E-03 0.6916540323 0.0214324480 6336.8026 + 33 -154.3757724920 0.354E-03 0.6916337562 0.0214520517 6621.3866 + 34 -154.3757542348 0.344E-03 0.6914499004 0.0214508164 6668.8308 + 35 -154.3757550127 0.328E-03 0.6915322250 0.0214497530 6870.6596 + 40 -154.3757244807 0.282E-03 0.6914899422 0.0214424799 7061.7115 + 41 -154.3756436966 0.286E-03 0.6910059290 0.0214289448 7622.2586 + 46 -154.3755642482 0.259E-03 0.6902681998 0.0214216319 7728.1127 + 48 -154.3757338602 0.247E-03 0.6916293901 0.0214416326 7923.0856 + 50 -154.3757190828 0.234E-03 0.6912567646 0.0214454343 8267.4137 + 51 -154.3757317419 0.229E-03 0.6912772752 0.0214490754 8271.7586 + 55 -154.3758034635 0.234E-03 0.6919631050 0.0214555130 8391.6156 + 60 -154.3757854500 0.221E-03 0.6918811211 0.0214521153 8418.3846 + 63 -154.3758961258 0.217E-03 0.6924555892 0.0214718910 8606.2225 + 64 -154.3759047075 0.214E-03 0.6925779822 0.0214716204 8793.8035 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46071.923162 s ] [ CPU TIME: 3245654.588762 s ] <<<<< .. + +* Number of generators 286661 + +.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46071.923981 s ] [ CPU TIME: 3245654.589536 s ] <<<<< .. + +* Number of selectors 286661 +* Number of comb teeth 100 +* pt2_n_tasks_max 29 +* Number of tasks 320257 +* Number of fragmented tasks 6233 +* Number of threads for PT2 72 +* Memory (Gb) 55.29897502612322 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3149720410 0.141E-02 0.6777158703 0.0207891826 1155.9504 + 5 -154.3151289810 0.937E-03 0.6777887708 0.0208343633 1407.9918 + 7 -154.3150180241 0.668E-03 0.6761058624 0.0208355928 1523.8280 + 8 -154.3150893076 0.589E-03 0.6771325832 0.0208316612 1676.4860 + 9 -154.3154529003 0.600E-03 0.6792816838 0.0209014498 1794.2940 + 10 -154.3156338486 0.597E-03 0.6802282617 0.0209400911 1836.0992 + 12 -154.3160030787 0.837E-03 0.6816704327 0.0210223857 1991.3044 + 13 -154.3161407315 0.753E-03 0.6826548334 0.0210370008 2064.8911 + 14 -154.3164097359 0.746E-03 0.6839652516 0.0210888264 2090.8301 + 15 -154.3164703651 0.696E-03 0.6843940501 0.0210988304 2156.4151 + 17 -154.3164709324 0.630E-03 0.6842767497 0.0211001284 2182.3473 + 18 -154.3163225640 0.599E-03 0.6834495070 0.0210678022 2403.2573 + 19 -154.3165146174 0.599E-03 0.6844603189 0.0211071131 2426.2306 + 20 -154.3166578206 0.586E-03 0.6853567926 0.0211323206 2555.5891 + 23 -154.3166640795 0.511E-03 0.6851049402 0.0211450753 2773.0242 + 27 -154.3167566788 0.464E-03 0.6853697497 0.0211684940 2850.2330 + 28 -154.3167829100 0.448E-03 0.6854597832 0.0211763146 2874.9181 + 29 -154.3168109209 0.433E-03 0.6853561164 0.0211900679 3058.7980 + 32 -154.3168394427 0.408E-03 0.6849878646 0.0212112106 3090.2412 + 33 -154.3168547335 0.396E-03 0.6852641551 0.0212088604 3299.3820 + 34 -154.3168945837 0.378E-03 0.6856001096 0.0212158050 3553.5721 + 38 -154.3168560152 0.353E-03 0.6858193444 0.0211980225 3558.8461 + 41 -154.3169900208 0.336E-03 0.6868755861 0.0212174998 3598.0580 + 42 -154.3169624586 0.329E-03 0.6867160914 0.0212125164 3623.1771 + 43 -154.3170170346 0.327E-03 0.6870611720 0.0212210927 3686.3470 + 44 -154.3170062947 0.320E-03 0.6870974036 0.0212170347 3772.9484 + 46 -154.3169150255 0.322E-03 0.6866757473 0.0211986375 3794.0750 + 47 -154.3169243027 0.315E-03 0.6866658821 0.0212024301 3909.3830 + 48 -154.3168941618 0.312E-03 0.6863775146 0.0212001569 3925.9574 + 50 -154.3168905847 0.299E-03 0.6864118108 0.0211979518 3971.8741 + 51 -154.3168506453 0.297E-03 0.6860218967 0.0211948415 4103.1790 + 53 -154.3167927849 0.277E-03 0.6855933844 0.0211860346 4151.2681 + 54 -154.3168074545 0.270E-03 0.6855798049 0.0211912089 4333.4544 + 60 -154.3168684923 0.243E-03 0.6860313999 0.0212008858 4399.4230 + 68 -154.3169327234 0.224E-03 0.6864040183 0.0212118788 4444.1844 + 69 -154.3168913541 0.224E-03 0.6860954556 0.0212055532 4445.4061 + 71 -154.3169313791 0.218E-03 0.6862974633 0.0212134484 4505.4074 + 73 -154.3169079284 0.214E-03 0.6861785353 0.0212088909 4547.8580 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50629.548481 s ] [ CPU TIME: 3570419.181605 s ] <<<<< .. + +* Number of generators 944012 + +.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50629.550792 s ] [ CPU TIME: 3570419.183864 s ] <<<<< .. + +* Number of selectors 944012 +* Number of comb teeth 100 +* pt2_n_tasks_max 95 +* Number of tasks 1047372 +* Number of fragmented tasks 9050 +* Number of threads for PT2 72 +* Memory (Gb) 55.34880645290017 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1846560841 0.234E-02 0.6304969789 0.0196694657 2251.2601 + 4 -154.1850928143 0.161E-02 0.6335579177 0.0197199443 2580.0252 + 6 -154.1850774741 0.110E-02 0.6311336486 0.0197652569 2946.7481 + 8 -154.1854492920 0.922E-03 0.6335105503 0.0198229730 3456.0021 + 9 -154.1853761393 0.846E-03 0.6326083357 0.0198212389 3502.9362 + 10 -154.1855680564 0.771E-03 0.6334365543 0.0198593200 3719.5012 + 11 -154.1856902601 0.671E-03 0.6337471762 0.0198882816 3830.7281 + 13 -154.1854114355 0.605E-03 0.6320742517 0.0198465030 3905.5121 + 14 -154.1852901109 0.569E-03 0.6310903712 0.0198343453 4139.3981 + 19 -154.1852860934 0.458E-03 0.6309878797 0.0198393249 4745.6275 + 26 -154.1850177958 0.376E-03 0.6293390509 0.0197964902 4784.3621 + 27 -154.1850141923 0.362E-03 0.6291561295 0.0198010893 5074.8065 + 28 -154.1850235625 0.349E-03 0.6292365648 0.0198052675 5480.9411 + 30 -154.1850418768 0.325E-03 0.6291054147 0.0198144394 5682.3850 + 32 -154.1851191766 0.288E-03 0.6296641265 0.0198273365 6082.3401 + 34 -154.1851356609 0.292E-03 0.6296378746 0.0198357739 6459.9243 + 42 -154.1854114000 0.272E-03 0.6316646458 0.0198720054 6758.7054 + 45 -154.1854877021 0.274E-03 0.6325215657 0.0198734460 7268.5371 + 47 -154.1854672843 0.268E-03 0.6322542429 0.0198737948 7284.9885 + 58 -154.1854613533 0.240E-03 0.6328855767 0.0198560819 7478.6633 + 60 -154.1854542187 0.249E-03 0.6329239649 0.0198524786 7567.0512 + 62 -154.1854374864 0.245E-03 0.6328976494 0.0198481518 7781.4312 + 69 -154.1855387192 0.233E-03 0.6337227961 0.0198612878 7910.1804 + 73 -154.1856084096 0.219E-03 0.6342284045 0.0198720619 8110.0633 + 74 -154.1856103318 0.216E-03 0.6342510916 0.0198719173 8113.8841 + 76 -154.1855686512 0.213E-03 0.6340213625 0.0198635485 8158.4775 + 77 -154.1855542007 0.211E-03 0.6339779902 0.0198598318 8342.7813 +========== ================= =========== =============== =============== ================= + n_d = 3906360 + Using pt2-matching weight in selection + # PT2 weight 1.143429 1.055114 0.8288794 + # Total weight 2.315932 1.055114 1.660931 + +.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58987.125315 s ] [ CPU TIME: 4168827.938900 s ] <<<<< .. + +* Number of generators 2210313 + +.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58987.130280 s ] [ CPU TIME: 4168828.128526 s ] <<<<< .. + +* Number of selectors 2210313 +* Number of comb teeth 100 +* pt2_n_tasks_max 222 + Using pt2-matching weight in selection + # PT2 weight 1.289884 1.222786 0.6340136 + # Total weight 2.612566 1.222786 1.270453 +* Correlation ratio 0.8436807916105654 + +Summary at N_det = 2255338 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.25869456 -154.20087124 -154.07784105 +# Excit. (au) 0.00000000 0.05782333 0.18085352 +# Excit. (eV) 0.00000000 1.57345348 4.92127680 +# PT2 -0.11719736 0.00020578 -0.11603669 0.00021351 -0.10770842 0.00020230 +# rPT2 -0.11473345 0.00020145 -0.11362679 0.00020908 -0.10561068 0.00019836 +# +# E+PT2 -154.37589193 0.00020578 -154.31690793 0.00021351 -154.18554947 0.00020230 +# E+rPT2 -154.37342801 0.00020145 -154.31449803 0.00020908 -154.18345173 0.00019836 +# Excit. (au) 0.00000000 0.00029101 0.05898400 0.00029653 0.19034246 0.00028857 +# Excit. (eV) 0.00000000 0.00791885 1.60503693 0.00806902 5.17948416 0.00785226 +# ============ ============================= ============================= ============================= + + N_det = 2255338 + N_states = 3 + N_sop = 173612 + + * State 1 + < S^2 > = 1.242125784329835E-014 + E = -154.258694564160 + Variance = 0.692307845186775 + PT norm = 0.146543872945750 + PT2 = -0.117197360991877 + rPT2 = -0.114733447955216 + E+PT2 = -154.375891925152 +/- 2.057768059164355E-004 + E+rPT2 = -154.373428012116 +/- 2.014506320977684E-004 + + * State 2 + < S^2 > = -6.753644097764596E-018 + E = -154.200871237507 + Variance = 0.686178535265994 + PT norm = 0.145632726121467 + PT2 = -0.116036690849810 + rPT2 = -0.113626792600238 + E+PT2 = -154.316907928357 +/- 2.135096820599028E-004 + E+rPT2 = -154.314498030107 +/- 2.090754241946145E-004 + + * State 3 + < S^2 > = 1.111824100657748E-010 + E = -154.077841046558 + Variance = 0.633822446420769 + PT norm = 0.140935855022406 + PT2 = -0.107708419304364 + rPT2 = -0.105610683255385 + E+PT2 = -154.185549465863 +/- 2.023011002560309E-004 + E+rPT2 = -154.183451729814 +/- 1.983610711153567E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.782332665330614E-002 1.57345347668303 + Delta E = 0.180853517602145 4.92127680144775 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.898399679537297E-002 1.60503693228853 + Delta E = 0.190342459289658 5.17948415741291 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.892998200829425E-002 1.60356711449284 + Delta E = 0.189976282301984 5.16951997016039 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.343427305138 + Vee = 149.425295634888 + Vecp = 0.000000000000000E+000 + T = 154.209617499044 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.155663523817 + Vee = 149.355307998822 + Vecp = 0.000000000000000E+000 + T = 154.149664680443 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.380637743179 + Vee = 145.105267237657 + Vecp = 0.000000000000000E+000 + T = 153.747709851919 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1336 -154.37423975 + -0.1597 -154.37461187 + -0.1952 -154.37493194 + -0.2487 -154.37684317 + -0.3182 -154.37968880 + -0.4114 -154.38297340 + -0.6198 -154.39955436 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1343 -154.31227074 0.06196900 1.68626305 + -0.1583 -154.31337018 0.06124169 1.66647192 + -0.1920 -154.31509423 0.05983771 1.62826758 + -0.2396 -154.31731071 0.05953246 1.61996143 + -0.3066 -154.32022880 0.05946000 1.61798972 + -0.4102 -154.32452011 0.05845329 1.59059557 + -0.6078 -154.33675980 0.06279457 1.70872783 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1248 -154.18568661 0.18855314 5.13079423 + -0.1552 -154.18643382 0.18817805 5.12058750 + -0.1982 -154.18591753 0.18901441 5.14334596 + -0.2480 -154.18770444 0.18913874 5.14672921 + -0.3073 -154.18822190 0.19146690 5.21008176 + -0.3927 -154.19097338 0.19200002 5.22458871 + -0.5831 -154.20524513 0.19430923 5.28742553 + =========== =================== =================== =================== + +* Number of unique beta determinants 500508 +* Number of unique alpha determinants 500508 + +.. >>>>> [ RES MEM : 51.297436 GB ] [ VIRT MEM : 58.191883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60178.636272 s ] [ CPU TIME: 4249415.682235 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 5701023 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.844900522381067 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9095695338 0.166109 0.412E+00 -153.8313029062 0.124633 0.170E+00 -149.1463201719 3.224892 0.823E+04 + 2 -154.2235173781 0.012136 0.300E-01 -154.0651227928 0.008536 0.119E-01 -150.9293875154 0.590016 0.294E+05 + 3 -154.2673743273 0.004319 0.238E-02 -154.0868839202 0.002080 0.147E-02 -153.6951759747 0.229620 0.243E+02 + 4 -154.2733146124 0.001493 0.394E-03 -154.0898037043 0.000690 0.337E-03 -154.0046396135 0.041896 0.107E+00 + 5 -154.2742870197 0.000582 0.103E-03 -154.1977689855 0.003538 0.768E-02 -154.0903777139 0.000310 0.908E-04 + 6 -154.2744882413 0.000284 0.286E-04 -154.2144932974 0.000938 0.129E-02 -154.0905756888 0.000220 0.289E-04 + 7 -154.2745401155 0.000144 0.849E-05 -154.2171300991 0.000116 0.196E-03 -154.0906440620 0.000240 0.119E-04 + 8 -154.2745538371 0.000122 0.159E-05 -154.2176580198 0.000021 0.534E-04 -154.0906717999 0.000220 0.632E-05 + 9 -154.2745571340 0.000102 0.100E-05 -154.2178052513 0.000006 0.117E-04 -154.0906840529 0.000249 0.392E-05 + 10 -154.2745570253 0.000071 0.115E-05 -154.2178359003 0.000003 0.255E-05 -154.0906906957 0.000279 0.528E-05 + 11 -154.2745564352 0.000028 0.983E-06 -154.2178415581 0.000001 0.697E-06 -154.0906958326 0.000320 0.765E-05 + 12 -154.2745579261 0.000004 0.744E-06 -154.2178429905 0.000000 0.137E-06 -154.0906927117 0.000279 0.893E-05 + 13 -154.2745591296 0.000000 0.130E-06 -154.2178433477 0.000000 0.314E-07 -154.0906873792 0.000216 0.262E-05 + 14 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05 + 1 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05 + 2 -154.2745594639 0.000000 0.985E-08 -154.2178434444 0.000000 0.304E-08 -154.0906853114 0.000172 0.223E-05 + 3 -154.2745594898 0.000000 0.299E-08 -154.2178434540 0.000000 0.958E-09 -154.0906827190 0.000106 0.229E-05 + 4 -154.2745594966 0.000000 0.835E-09 -154.2178434568 0.000000 0.353E-09 -154.0906817862 0.000040 0.268E-05 + 5 -154.2745594983 0.000000 0.350E-09 -154.2178434576 0.000000 0.127E-09 -154.0906837358 0.000008 0.104E-05 + 6 -154.2745594988 0.000000 0.267E-09 -154.2178434578 0.000000 0.668E-10 -154.0906854062 0.000002 0.411E-06 + 7 -154.2745594991 0.000000 0.107E-09 -154.2178434578 0.000000 0.305E-10 -154.0906860846 0.000000 0.917E-07 + 8 -154.2745594992 0.000000 0.318E-10 -154.2178434579 0.000000 0.112E-10 -154.0906862297 0.000000 0.400E-07 + 9 -154.2745594993 0.000000 0.763E-11 -154.2178434579 0.000000 0.246E-11 -154.0906862740 0.000000 0.112E-07 + 10 -154.2745594993 0.000000 0.156E-11 -154.2178434579 0.000000 0.590E-12 -154.0906862906 0.000000 0.329E-08 + 11 -154.2745594993 0.000000 0.405E-12 -154.2178434579 0.000000 0.171E-12 -154.0906862959 0.000000 0.885E-09 + 12 -154.2745594993 0.000000 0.978E-13 -154.2178434579 0.000000 0.408E-13 -154.0906862980 0.000000 0.409E-09 + 13 -154.2745594993 -0.000000 0.296E-13 -154.2178434579 0.000000 0.114E-13 -154.0906862988 0.000000 0.152E-09 + 14 -154.2745594993 -0.000000 0.729E-14 -154.2178434579 0.000000 0.291E-14 -154.0906862992 0.000000 0.450E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 57.532688 GB ] [ VIRT MEM : 64.434570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93503.633820 s ] [ CPU TIME: 6501512.773166 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 50.991474 GB ] [ VIRT MEM : 57.892563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93504.515680 s ] [ CPU TIME: 6501519.111352 s ] <<<<< .. + +* Energy of state 1 -154.2745594993090 +* S^2 of state 1 -0.8772090954567550E-13 +* Energy of state 2 -154.2178434578940 +* S^2 of state 2 0.1207086527277713E-13 +* Energy of state 3 -154.0906862991641 +* S^2 of state 3 0.1906180591814522E-09 +* Saved determinants 5701023 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.289884 1.222786 0.6340136 + # Total weight 2.608247 1.222786 1.266487 + +.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93663.661267 s ] [ CPU TIME: 6503320.433931 s ] <<<<< .. + +* Number of generators 5586258 + +.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93663.673691 s ] [ CPU TIME: 6503321.326852 s ] <<<<< .. + +* Number of selectors 5586258 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2745594993090 +* PT2 Energy denominator -154.2178434578940 +* PT2 Energy denominator -154.0906862991641 + +.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93672.640260 s ] [ CPU TIME: 6503536.190723 s ] <<<<< .. + +* Number of generators 2607787 + +.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93672.645914 s ] [ CPU TIME: 6503536.196308 s ] <<<<< .. + +* Number of selectors 2607787 +* Number of comb teeth 100 +* pt2_n_tasks_max 261 +* Number of tasks 2896017 +* Number of fragmented tasks 11555 +* Number of threads for PT2 58 +* Memory (Gb) 113.5486108716205 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3754074809 0.775E-03 0.6151057728 0.0178615167 4211.2954 + 4 -154.3750056818 0.604E-03 0.6130722485 0.0177622924 5844.9280 + 7 -154.3753933078 0.380E-03 0.6154436805 0.0178229655 6118.6203 + 8 -154.3754804048 0.320E-03 0.6156345403 0.0178478260 6218.1772 + 9 -154.3754791792 0.290E-03 0.6167756903 0.0178177988 6816.4261 + 10 -154.3753438829 0.318E-03 0.6163448815 0.0177787265 6926.8699 + 12 -154.3756530039 0.395E-03 0.6183501382 0.0178227653 7251.4277 + 14 -154.3760106133 0.515E-03 0.6203536846 0.0178947835 8077.2715 + 15 -154.3761353347 0.495E-03 0.6206147779 0.0179281256 8311.3500 + 18 -154.3765333281 0.529E-03 0.6234448350 0.0179883321 8535.7825 + 19 -154.3765231787 0.500E-03 0.6234351102 0.0179853814 9116.4421 + 20 -154.3764831233 0.476E-03 0.6233909693 0.0179725700 9541.2457 + 22 -154.3764991070 0.438E-03 0.6229833880 0.0179909512 9667.6759 + 24 -154.3764434906 0.410E-03 0.6230733947 0.0179703698 10661.2225 + 28 -154.3766083652 0.364E-03 0.6238483421 0.0180095945 10849.6492 + 29 -154.3766786791 0.358E-03 0.6241544373 0.0180265802 11742.5946 + 31 -154.3765292417 0.352E-03 0.6230986307 0.0180019792 12269.5635 + 34 -154.3765816132 0.329E-03 0.6228817135 0.0180254043 12729.2777 + 40 -154.3768189277 0.314E-03 0.6238529378 0.0180755810 13009.9250 + 41 -154.3768177750 0.303E-03 0.6238909662 0.0180735170 13142.2395 + 42 -154.3767934575 0.297E-03 0.6240044450 0.0180624658 13799.2119 + 45 -154.3767584216 0.288E-03 0.6238379202 0.0180550910 13966.2508 + 46 -154.3766389438 0.282E-03 0.6230948830 0.0180349276 14073.3716 + 47 -154.3766262749 0.276E-03 0.6230805415 0.0180311246 14702.3280 + 50 -154.3765929592 0.266E-03 0.6229591985 0.0180235293 15521.7661 + 56 -154.3765548742 0.260E-03 0.6224305518 0.0180219538 15625.3439 + 58 -154.3765592751 0.251E-03 0.6225242956 0.0180205626 15731.6827 + 61 -154.3765778336 0.243E-03 0.6227522747 0.0180186945 16056.5036 + 62 -154.3765349100 0.243E-03 0.6224298051 0.0180129398 16245.4255 + 63 -154.3765457402 0.239E-03 0.6224277103 0.0180160173 16614.2841 + 67 -154.3765590298 0.233E-03 0.6224010462 0.0180205499 17472.3481 + 71 -154.3765646172 0.225E-03 0.6224171407 0.0180223513 18149.5920 + 81 -154.3765034751 0.218E-03 0.6219445534 0.0180140751 18836.4414 + 91 -154.3765042314 0.202E-03 0.6220304537 0.0180119455 18904.2056 + 92 -154.3764866287 0.200E-03 0.6219738897 0.0180076019 18918.6811 + 93 -154.3764768079 0.204E-03 0.6219117382 0.0180053913 19003.1399 + 94 -154.3764680515 0.202E-03 0.6219303875 0.0180025874 19123.3991 + 95 -154.3764529537 0.200E-03 0.6218546690 0.0179996505 19249.8123 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112951.178974 s ] [ CPU TIME: 7617429.409934 s ] <<<<< .. + +* Number of generators 897778 + +.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112951.181238 s ] [ CPU TIME: 7617429.412137 s ] <<<<< .. + +* Number of selectors 897778 +* Number of comb teeth 100 +* pt2_n_tasks_max 90 +* Number of tasks 981530 +* Number of fragmented tasks 6824 +* Number of threads for PT2 61 +* Memory (Gb) 119.0324184747785 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3157587306 0.229E-02 0.5967286815 0.0173280009 2192.3529 + 4 -154.3182360716 0.312E-02 0.6126546300 0.0177131010 2416.5697 + 5 -154.3179862883 0.240E-02 0.6117117837 0.0176674740 2836.5358 + 6 -154.3179774079 0.194E-02 0.6116812098 0.0176674338 3126.9066 + 7 -154.3176382157 0.167E-02 0.6095432211 0.0176018983 3844.2907 + 12 -154.3178823921 0.103E-02 0.6121805728 0.0176105260 3850.6261 + 13 -154.3178333357 0.964E-03 0.6116757726 0.0176050936 3980.8435 + 14 -154.3177574299 0.894E-03 0.6109993726 0.0175957771 4453.1466 + 17 -154.3180735991 0.801E-03 0.6125123390 0.0176640685 4460.3288 + 18 -154.3178724159 0.755E-03 0.6116042710 0.0176232400 4717.8315 + 19 -154.3178441783 0.714E-03 0.6113707004 0.0176214468 5087.7555 + 20 -154.3177517405 0.670E-03 0.6108780865 0.0176021398 5094.7433 + 22 -154.3176829933 0.616E-03 0.6105885452 0.0175891526 5291.5249 + 24 -154.3176581041 0.558E-03 0.6106020292 0.0175819686 5568.0377 + 25 -154.3175408101 0.543E-03 0.6101701807 0.0175538276 5731.8226 + 27 -154.3174379225 0.511E-03 0.6092733521 0.0175438721 5842.3844 + 28 -154.3174740136 0.494E-03 0.6091798115 0.0175585409 5946.6262 + 29 -154.3173793717 0.486E-03 0.6085750546 0.0175417709 6059.6161 + 30 -154.3173689123 0.464E-03 0.6085708721 0.0175386834 6145.0699 + 31 -154.3173410934 0.441E-03 0.6083363637 0.0175359528 6187.4296 + 32 -154.3173360867 0.427E-03 0.6083807260 0.0175339838 6436.5295 + 33 -154.3172699020 0.426E-03 0.6079988079 0.0175224356 6530.1615 + 34 -154.3171839891 0.422E-03 0.6074042429 0.0175100636 6661.1136 + 35 -154.3172767377 0.421E-03 0.6076446438 0.0175348911 6724.6160 + 36 -154.3172910547 0.409E-03 0.6079204804 0.0175322697 6788.0430 + 37 -154.3171778656 0.412E-03 0.6072422264 0.0175127022 6811.0781 + 38 -154.3172351624 0.405E-03 0.6073946887 0.0175269337 7038.4342 + 39 -154.3172724904 0.390E-03 0.6076023377 0.0175339862 7258.1063 + 42 -154.3172068363 0.384E-03 0.6075926014 0.0175125587 7269.6465 + 43 -154.3172072026 0.375E-03 0.6076435745 0.0175102519 7607.1735 + 44 -154.3172976870 0.372E-03 0.6080988972 0.0175270503 8137.4475 + 53 -154.3170370148 0.350E-03 0.6069163794 0.0174715674 8256.3813 + 54 -154.3170107689 0.336E-03 0.6067552979 0.0174677952 8435.0863 + 58 -154.3169447978 0.319E-03 0.6064099640 0.0174550273 8495.1347 + 61 -154.3168253861 0.302E-03 0.6056991940 0.0174344236 8591.2836 + 62 -154.3168429983 0.297E-03 0.6056922924 0.0174408119 8640.6050 + 63 -154.3168994024 0.298E-03 0.6059765222 0.0174519197 8747.5645 + 65 -154.3168290818 0.293E-03 0.6056682337 0.0174372817 8810.5554 + 67 -154.3168935556 0.297E-03 0.6059859684 0.0174503920 8918.3965 + 69 -154.3168845644 0.294E-03 0.6061062303 0.0174443070 9096.1397 + 73 -154.3168222714 0.286E-03 0.6056093030 0.0174367971 9205.9897 + 74 -154.3168468187 0.283E-03 0.6057515941 0.0174411870 9360.1664 + 75 -154.3168443481 0.279E-03 0.6057552714 0.0174400288 9485.6786 + 78 -154.3168570277 0.277E-03 0.6057614708 0.0174446305 9996.1753 + 85 -154.3168846705 0.255E-03 0.6060802656 0.0174463805 10130.1926 + 87 -154.3168925206 0.253E-03 0.6060966578 0.0174488777 10209.0149 + 91 -154.3168700496 0.243E-03 0.6058999095 0.0174464902 10270.9405 + 92 -154.3168836611 0.240E-03 0.6059480068 0.0174498575 10287.1065 + 94 -154.3168854442 0.236E-03 0.6060980025 0.0174465794 10351.5299 + 96 -154.3169391014 0.230E-03 0.6064033403 0.0174565601 10387.3845 + 97 -154.3169666818 0.230E-03 0.6065784196 0.0174617045 10520.0436 + 98 -154.3169965192 0.229E-03 0.6068754788 0.0174644553 10628.6118 + 103 -154.3170108649 0.225E-03 0.6069568356 0.0174666953 10816.7126 + 105 -154.3170784500 0.226E-03 0.6073083283 0.0174804107 10926.7748 + 109 -154.3171707938 0.221E-03 0.6078739826 0.0174956237 10928.8052 + 110 -154.3171525329 0.220E-03 0.6077096030 0.0174932513 11085.1097 + 113 -154.3171058569 0.216E-03 0.6075752606 0.0174811009 11106.2242 + 114 -154.3170964695 0.214E-03 0.6075186128 0.0174792240 11169.2876 + 115 -154.3170915422 0.212E-03 0.6075144950 0.0174777206 11478.6087 + 119 -154.3171073087 0.217E-03 0.6075221336 0.0174824065 11961.5341 + 125 -154.3171575052 0.218E-03 0.6077678310 0.0174918531 12111.6100 + 132 -154.3171570072 0.208E-03 0.6077299201 0.0174928123 12157.3715 + 135 -154.3171221390 0.204E-03 0.6076104542 0.0174846471 12257.8225 + 137 -154.3170785411 0.204E-03 0.6073536004 0.0174768696 12262.0658 + 138 -154.3170636995 0.203E-03 0.6072998816 0.0174735271 12329.3749 + 140 -154.3170881039 0.202E-03 0.6075293745 0.0174758553 12413.3655 + 142 -154.3171075131 0.199E-03 0.6076359938 0.0174795594 12585.0656 + 143 -154.3171142247 0.198E-03 0.6076808643 0.0174807456 12683.5570 + 144 -154.3171415094 0.199E-03 0.6078311425 0.0174862687 12686.4227 + 148 -154.3171808402 0.200E-03 0.6080515049 0.0174938068 12752.8263 + 150 -154.3171521687 0.199E-03 0.6079565461 0.0174865677 12886.6149 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125861.370446 s ] [ CPU TIME: 8400811.854501 s ] <<<<< .. + +* Number of generators 2095823 + +.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125861.375141 s ] [ CPU TIME: 8400811.859130 s ] <<<<< .. + +* Number of selectors 2095823 +* Number of comb teeth 100 +* pt2_n_tasks_max 210 +* Number of tasks 2293569 +* Number of fragmented tasks 9678 +* Number of threads for PT2 62 +* Memory (Gb) 120.9932539955154 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1864758250 0.121E-02 0.5781759821 0.0171704476 3744.0527 + 4 -154.1863731555 0.639E-03 0.5798360602 0.0171108832 4216.1866 + 5 -154.1866370231 0.500E-03 0.5802494334 0.0171869726 5366.2410 + 8 -154.1863845469 0.577E-03 0.5805804675 0.0170836100 6125.0973 + 12 -154.1867233930 0.688E-03 0.5822102878 0.0171488704 6180.0774 + 14 -154.1867473078 0.583E-03 0.5812397059 0.0171887328 6943.5128 + 18 -154.1866964797 0.498E-03 0.5807800394 0.0171798517 7801.5607 + 22 -154.1864080779 0.481E-03 0.5789121152 0.0171303028 8233.7426 + 24 -154.1862483410 0.456E-03 0.5780155894 0.0171004505 8544.0108 + 26 -154.1861224350 0.429E-03 0.5772810127 0.0170802923 8922.8299 + 27 -154.1861363325 0.413E-03 0.5775155432 0.0170812360 9476.7199 + 32 -154.1862589478 0.390E-03 0.5779434033 0.0171090258 11027.7088 + 34 -154.1861207168 0.389E-03 0.5775315505 0.0170743610 11052.2328 + 42 -154.1861848207 0.355E-03 0.5782987515 0.0170750071 11336.2940 + 44 -154.1862064953 0.335E-03 0.5784053958 0.0170780151 11685.2902 + 45 -154.1862652777 0.333E-03 0.5787255649 0.0170893741 12111.3301 + 48 -154.1862348455 0.308E-03 0.5788898424 0.0170740344 12148.5470 + 50 -154.1862226579 0.296E-03 0.5788562209 0.0170709810 12331.9899 + 52 -154.1862885287 0.283E-03 0.5792417136 0.0170828945 12490.7922 + 54 -154.1861977482 0.280E-03 0.5784775032 0.0170724730 12568.6840 + 55 -154.1861899808 0.275E-03 0.5783934242 0.0170723726 12688.4671 + 58 -154.1863105234 0.265E-03 0.5791594148 0.0170904750 12811.6913 + 60 -154.1862263904 0.258E-03 0.5786080678 0.0170758799 12854.4605 + 61 -154.1862834664 0.261E-03 0.5788171523 0.0170883186 13017.4231 + 62 -154.1862227254 0.263E-03 0.5783592848 0.0170794034 13347.5956 + 65 -154.1863039439 0.255E-03 0.5788455445 0.0170950710 13428.2067 + 67 -154.1863557311 0.251E-03 0.5792066251 0.0171041460 13462.6420 + 69 -154.1863246154 0.244E-03 0.5788912768 0.0171018710 13521.5934 + 70 -154.1863427576 0.241E-03 0.5789031642 0.0171068927 13598.0751 + 71 -154.1863242214 0.238E-03 0.5788445577 0.0171019598 13731.2486 + 72 -154.1863396633 0.235E-03 0.5789202205 0.0171042315 13803.9892 + 74 -154.1863263115 0.228E-03 0.5787958351 0.0171029423 13847.1050 + 75 -154.1863324890 0.225E-03 0.5788973314 0.0171016592 13965.1384 + 76 -154.1863353560 0.222E-03 0.5789004211 0.0171037680 13986.1766 + 77 -154.1863440825 0.219E-03 0.5790268520 0.0171035459 14102.2254 + 78 -154.1863132777 0.219E-03 0.5787497252 0.0171003837 14448.3627 + 79 -154.1863104960 0.216E-03 0.5787497724 0.0170996070 14457.2002 + 82 -154.1863169151 0.208E-03 0.5786433425 0.0171045524 14461.8328 + 83 -154.1863208741 0.206E-03 0.5786772663 0.0171048432 14594.0035 + 84 -154.1863235204 0.203E-03 0.5786808619 0.0171051615 14960.2527 + 87 -154.1864029969 0.193E-03 0.5793973776 0.0171121035 14988.0368 + 89 -154.1863949290 0.190E-03 0.5794346451 0.0171081743 15012.1431 + 90 -154.1864207409 0.189E-03 0.5795279311 0.0171137376 15667.5695 +========== ================= =========== =============== =============== ================= + n_d = 9874461 + Using pt2-matching weight in selection + # PT2 weight 1.289884 1.222786 0.6340136 + # Total weight 2.608247 1.222786 1.266487 + +.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141562.105232 s ] [ CPU TIME: 9370437.041157 s ] <<<<< .. + +* Number of generators 5586258 + +.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141562.117319 s ] [ CPU TIME: 9370437.053163 s ] <<<<< .. + +* Number of selectors 5586258 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.375866 1.219348 0.5960686 + # Total weight 2.782107 1.219348 1.190689 +* Correlation ratio 0.8638562488400500 + +Summary at N_det = 5701023 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.27455950 -154.21784346 -154.09068630 +# Excit. (au) 0.00000000 0.05671604 0.18387320 +# Excit. (eV) 0.00000000 1.54332270 5.00344658 +# PT2 -0.10189345 0.00020012 -0.09930659 0.00019767 -0.09584900 0.00018302 +# rPT2 -0.10009184 0.00019658 -0.09760002 0.00019427 -0.09423456 0.00017994 +# +# E+PT2 -154.37645295 0.00020012 -154.31715005 0.00019767 -154.18653530 0.00018302 +# E+rPT2 -154.37465134 0.00019658 -154.31544348 0.00019427 -154.18492086 0.00017994 +# Excit. (au) 0.00000000 0.00028301 0.05930290 0.00028128 0.18991766 0.00027119 +# Excit. (eV) 0.00000000 0.00770118 1.61371480 0.00765411 5.16792465 0.00737955 +# ============ ============================= ============================= ============================= + + N_det = 5701023 + N_states = 3 + N_sop = 368756 + + * State 1 + < S^2 > = -8.772090954567550E-014 + E = -154.274559499309 + Variance = 0.621854669024547 + PT norm = 0.134162776270200 + PT2 = -0.101893454370692 + rPT2 = -0.100091836295808 + E+PT2 = -154.376452953680 +/- 2.001204234199906E-004 + E+rPT2 = -154.374651335605 +/- 1.965820158332264E-004 + + * State 2 + < S^2 > = 1.207086527277713E-014 + E = -154.217843457894 + Variance = 0.607976845947415 + PT norm = 0.132232320540259 + PT2 = -9.930659331150392E-002 + rPT2 = -9.760001924331012E-002 + E+PT2 = -154.317150051206 +/- 1.976668078129733E-004 + E+rPT2 = -154.315443477137 +/- 1.942699231036356E-004 + + * State 3 + < S^2 > = 1.906180591814522E-010 + E = -154.090686299164 + Variance = 0.580264556395675 + PT norm = 0.130889622379632 + PT2 = -9.584899896112353E-002 + rPT2 = -9.423456362995469E-002 + E+PT2 = -154.186535298125 +/- 1.830238281977089E-004 + E+rPT2 = -154.184920862794 +/- 1.799410611590255E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.671604141494413E-002 1.54332269886690 + Delta E = 0.183873200144831 5.00344658084760 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.930290247413204E-002 1.61371480120441 + Delta E = 0.189917655554399 5.16792465447806 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.920785846743115E-002 1.61112852103970 + Delta E = 0.189730472810680 5.16283115059433 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.343727145089 + Vee = 149.389423307353 + Vecp = 0.000000000000000E+000 + T = 154.229924731383 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.126089408452 + Vee = 149.296037633562 + Vecp = 0.000000000000000E+000 + T = 154.162388709952 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -552.472731514374 + Vee = 145.146964932484 + Vecp = 0.000000000000000E+000 + T = 153.785260675681 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1147 -154.38301412 + -0.1336 -154.37830925 + -0.1597 -154.37668871 + -0.1952 -154.37610771 + -0.2487 -154.37716636 + -0.3182 -154.37937116 + -0.4114 -154.38218287 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1136 -154.32120107 0.06181305 1.68201950 + -0.1343 -154.31645456 0.06185469 1.68315263 + -0.1583 -154.31543725 0.06125147 1.66673803 + -0.1920 -154.31586732 0.06024039 1.63922514 + -0.2396 -154.31727019 0.05989618 1.62985859 + -0.3066 -154.31959949 0.05977166 1.62647046 + -0.4102 -154.32332935 0.05885352 1.60148635 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1056 -154.19709049 0.18592364 5.05924181 + -0.1248 -154.18998223 0.18832702 5.12464135 + -0.1552 -154.18830857 0.18838014 5.12608681 + -0.1982 -154.18713998 0.18896773 5.14207585 + -0.2480 -154.18818692 0.18897944 5.14239458 + -0.3073 -154.18848896 0.19088220 5.19417132 + -0.3927 -154.19069790 0.19148497 5.21057346 + =========== =================== =================== =================== + +* Number of unique beta determinants 1096376 +* Number of unique alpha determinants 1096376 + +.. >>>>> [ RES MEM : 55.449131 GB ] [ VIRT MEM : 64.278984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147787.729773 s ] [ CPU TIME: 9795055.931297 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 15035927 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.94411351159215 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.2124371211 0.002168 0.605E-02 -153.8266784908 0.128460 0.212E+00 -148.9864017239 3.439093 0.724E+04 + 2 -154.2290974568 0.000242 0.648E-03 -154.0698465831 0.008128 0.163E-01 -150.3843842059 0.370902 0.210E+05 + 3 -154.2304680001 0.000045 0.975E-04 -154.0963563774 0.002175 0.180E-02 -153.6866798349 0.411910 0.124E+04 + 4 -154.2306947293 0.000012 0.211E-04 -154.1000984096 0.000498 0.357E-03 -153.9478618079 0.117716 0.154E+00 + 5 -154.2543317421 0.016286 0.114E-01 -154.2307481352 0.000002 0.452E-05 -154.1008122541 0.000165 0.936E-04 + 6 -154.2834049713 0.007604 0.221E-02 -154.2307620532 0.000001 0.130E-05 -154.1010295979 0.000071 0.289E-04 + 7 -154.2883083243 0.002868 0.391E-03 -154.2307653616 0.000000 0.223E-06 -154.1011085380 0.000032 0.136E-04 + 8 -154.2893100881 0.001121 0.968E-04 -154.2307660081 0.000000 0.552E-07 -154.1011401151 0.000017 0.564E-05 + 9 -154.2895581267 0.000647 0.219E-04 -154.2307661571 0.000000 0.139E-07 -154.1011550654 0.000011 0.225E-05 + 10 -154.2896201823 0.000461 0.713E-05 -154.2307661969 0.000000 0.392E-08 -154.1011611615 0.000007 0.111E-05 + 11 -154.2896358202 0.000433 0.199E-05 -154.2307662082 0.000000 0.112E-08 -154.1011637974 0.000007 0.460E-06 diff --git a/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..5748993 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.scf.out @@ -0,0 +1,528 @@ +Date: 07/03/2021 09:11:50 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.226:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001138 s ] [ CPU TIME: 0.059166 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.007449 s ] [ CPU TIME: 0.060093 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009627 s ] [ CPU TIME: 0.060857 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012776 s ] [ CPU TIME: 0.061858 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013241 s ] [ CPU TIME: 0.062186 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033846 s ] [ CPU TIME: 0.148861 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040668 s ] [ CPU TIME: 0.444998 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046601 s ] [ CPU TIME: 0.715612 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050079 s ] [ CPU TIME: 0.916090 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054417 s ] [ CPU TIME: 1.190992 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056965 s ] [ CPU TIME: 1.360562 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058977 s ] [ CPU TIME: 1.493512 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061488 s ] [ CPU TIME: 1.658676 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063764 s ] [ CPU TIME: 1.808338 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075765 s ] [ CPU TIME: 2.609610 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021446 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098768 s ] [ CPU TIME: 4.160483 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023201 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101213 s ] [ CPU TIME: 4.325728 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209482 s ] [ CPU TIME: 11.668229 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210097 s ] [ CPU TIME: 11.711900 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210691 s ] [ CPU TIME: 11.752784 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224440 s ] [ CPU TIME: 12.698566 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247407 s ] [ CPU TIME: 14.299584 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.248110 s ] [ CPU TIME: 14.349634 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7859.80312100000 s + wall time : 125.165923833847 s ( x 62.7950713760846 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.517517 GB ] [ VIRT MEM : 12.965652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.148962 s ] [ CPU TIME: 8059.126696 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.166714 s ] [ CPU TIME: 8059.921710 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.167033 s ] [ CPU TIME: 8059.936445 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.857158 s ] [ CPU TIME: 8090.782562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.857471 s ] [ CPU TIME: 8090.805750 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.534271 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.377936 s ] [ CPU TIME: 8271.824471 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.534531 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.387464 s ] [ CPU TIME: 8272.508892 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.391504 s ] [ CPU TIME: 8272.798957 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.392136 s ] [ CPU TIME: 8272.844739 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.392806 s ] [ CPU TIME: 8272.892324 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 13.015800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.393137 s ] [ CPU TIME: 8272.916505 s ] <<<<< .. + + Energy of the guess = -139.766107882914 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1 + 2 -153.4614134078 -0.5960728281 0.1555545894 0.0000000000 2 + 3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3 + 4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4 + 5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5 + 6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6 + 7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7 + 8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8 + 9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0 + 10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1 + 11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0 + 12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1 + 13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0 + 14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1 + 15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0 + 16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.555450 GB ] [ VIRT MEM : 13.017864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.049928 s ] [ CPU TIME: 12003.227958 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3212793141 + 2 -11.3212343608 + 3 -11.1916549700 + 4 -11.1916174746 + 5 -1.1793097720 + 6 -0.9036462893 + 7 -0.8572581541 + 8 -0.7526224559 + 9 -0.6662976282 + 10 -0.5567721432 + 11 -0.5424561376 + 12 -0.4993529267 + 13 -0.4805345097 + 14 -0.2236066823 + 15 0.0210281574 + 16 0.0297192556 + 17 0.0325697868 + 18 0.0391261849 + 19 0.0487504714 + 20 0.0963132567 + 21 0.1004598800 + 22 0.1095747811 + 23 0.1100499698 + 24 0.1156468766 + 25 0.1217935418 + 26 0.1226041096 + 27 0.1294825448 + 28 0.1296915228 + 29 0.1345349989 + 30 0.1434479129 + 31 0.1460142936 + 32 0.1643833802 + 33 0.2105551327 + 34 0.2188577697 + 35 0.2393590223 + 36 0.2575499784 + 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1.8389345171 + 146 1.8476399257 + 147 1.8528530765 + 148 1.8585963035 + 149 1.9030185092 + 150 1.9483352106 + 151 1.9553222213 + 152 1.9593316019 + 153 1.9860654342 + 154 2.0027437226 + 155 2.0051389903 + 156 2.0390766870 + 157 2.0751368209 + 158 2.0821264315 + 159 2.0886079833 + 160 2.1084372832 + 161 2.1882883662 + 162 2.2121773131 + 163 2.2151573988 + 164 2.2693605838 + 165 2.2705214686 + 166 2.3536275460 + 167 2.3768986886 + 168 2.3982692024 + 169 2.4075367635 + 170 2.4175494720 + 171 2.6006607674 + 172 2.6157384046 + 173 2.6281046967 + 174 2.7693634098 + 175 2.8665049327 + 176 2.8723866946 + 177 2.8961208142 + 178 2.9680417073 + 179 3.1056970479 + 180 3.1307757096 + 181 3.1309000793 + 182 3.1873391118 + 183 3.2001972827 + 184 3.2144029535 + 185 3.2439868920 + 186 3.2518907408 + 187 3.2519906520 + 188 3.3053938606 + 189 3.3769526911 + 190 3.3931412088 + 191 3.3985226419 + 192 3.4548686196 + 193 3.4901404147 + 194 3.5178184001 + 195 3.5392053247 + 196 3.5587409331 + 197 3.5692858143 + 198 3.5742662946 + 199 3.5951945890 + 200 3.5990554725 + 201 3.6297288490 + 202 3.6447987761 + 203 3.7196466380 + 204 3.7323200785 + 205 3.7680746831 + 206 3.8042409509 + 207 3.8189239905 + 208 3.8311458309 + 209 3.8585962405 + 210 3.9201166752 + 211 3.9241528590 + 212 3.9318824594 + 213 3.9354513992 + 214 3.9556187711 + 215 3.9571932392 + 216 3.9612472037 + 217 4.0000831435 + 218 4.0492804783 + 219 4.0522464954 + 220 4.1124078225 + 221 4.1356889696 + 222 4.1709839308 + 223 4.1945507237 + 224 4.2162491058 + 225 4.2432360464 + 226 4.2504942985 + 227 4.2654339777 + 228 4.2986049574 + 229 4.3151094097 + 230 4.3762962473 + 231 4.3812327012 + 232 4.4713993850 + 233 4.5444020395 + 234 4.5673784732 + 235 4.5749518754 + 236 4.6092507228 + 237 4.6203327465 + 238 4.6756048333 + 239 4.6791869123 + 240 4.7518656754 + 241 4.7760150815 + 242 4.8109153133 + 243 4.8337846622 + 244 4.9295341331 + 245 4.9754335098 + 246 5.0023038765 + 247 5.0435978414 + 248 5.0648451441 + 249 5.0825705764 + 250 5.0979450915 + 251 5.1389569213 + 252 5.1497393434 + 253 5.3843253896 + 254 5.3930884117 + 255 5.4549292777 + 256 5.4782570641 + 257 5.5665671259 + 258 5.6682804196 + 259 5.6937245245 + 260 5.7908184636 + 261 5.9139056341 + 262 5.9173020880 + 263 5.9179367255 + 264 6.0087579042 + 265 6.2209766469 + 266 6.2835262552 + 267 6.2944640344 + 268 6.4411451112 + 269 6.8867722685 + 270 6.9427176278 + 271 7.1499239994 + 272 7.7113587532 + 273 14.9054763457 + 274 15.7696804012 + 275 17.1463819072 + 276 17.2406096891 +======== ================ + + +.. >>>>> [ RES MEM : 6.556694 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.068770 s ] [ CPU TIME: 12004.562939 s ] <<<<< .. + +* SCF energy -153.6394590447869 + +.. >>>>> [ RES MEM : 6.556705 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.701866 s ] [ CPU TIME: 12032.441751 s ] <<<<< .. + +Wall time: 0:03:12 + diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..13a5641 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.cis.out @@ -0,0 +1,388 @@ +Date: 06/03/2021 18:45:39 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.108:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045742 s ] [ CPU TIME: 0.030302 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054414 s ] [ CPU TIME: 0.030851 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083160 s ] [ CPU TIME: 0.973385 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087721 s ] [ CPU TIME: 1.228579 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088282 s ] [ CPU TIME: 1.260382 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091063 s ] [ CPU TIME: 1.416108 s ] <<<<< .. + +* mo_num 276 + Read mo_coef +* N_int 5 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275258 s ] [ CPU TIME: 7.514158 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275897 s ] [ CPU TIME: 7.558257 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288879 s ] [ CPU TIME: 8.407258 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290454 s ] [ CPU TIME: 8.516666 s ] <<<<< .. + + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037426 GB ] [ VIRT MEM : 4.976051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.316745 s ] [ CPU TIME: 10.322787 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352273 s ] [ CPU TIME: 12.718069 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.369869 s ] [ CPU TIME: 13.934165 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376238 s ] [ CPU TIME: 14.247633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.382935 s ] [ CPU TIME: 14.587026 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388446 s ] [ CPU TIME: 14.959702 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.389116 s ] [ CPU TIME: 15.007143 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.048836 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.616387 s ] [ CPU TIME: 29.484668 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049000 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.619616 s ] [ CPU TIME: 29.698091 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.049019 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.622411 s ] [ CPU TIME: 29.882734 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.624902 s ] [ CPU TIME: 30.047434 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7861.68773700000 s + wall time : 125.286098003387 s ( x 62.7498809707318 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.378567 GB ] [ VIRT MEM : 12.868229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.678040 s ] [ CPU TIME: 7876.774105 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 27.81250 % in 75.6793780326843 s 10952.7272262573 MB + 31.25000 % in 120.266952037811 s 13920.0400581360 MB + 38.43750 % in 212.818286180496 s 13927.8364791870 MB + 67.81250 % in 294.011541128159 s 13928.0367889404 MB + 94.68750 % in 362.067175149918 s 13922.8762474060 MB + Molecular integrals provided: + Size of MO map 13922.6586380005 MB + Number of MO integrals: 729229336 + cpu time : 24549.9778380000 s + wall time : 368.571832895279 s ( x 66.6083939327379 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.171766 s ] [ CPU TIME: 32521.790727 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.213389 s ] [ CPU TIME: 32521.791800 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.246414 s ] [ CPU TIME: 32523.959890 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.247376 s ] [ CPU TIME: 32524.026365 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.274623 s ] [ CPU TIME: 32525.901444 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.291030 s ] [ CPU TIME: 32527.040653 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.389428 s ] [ CPU TIME: 32534.070858 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.390884 s ] [ CPU TIME: 32534.175042 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.391782 s ] [ CPU TIME: 32534.239572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.392070 s ] [ CPU TIME: 32534.260103 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.392356 s ] [ CPU TIME: 32534.280933 s ] <<<<< .. + +* Energy of state 1 -153.6325746510180 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.393380 s ] [ CPU TIME: 32534.353325 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.309700 GB ] [ VIRT MEM : 34.907303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.436133 s ] [ CPU TIME: 32537.389901 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 28.310204 GB ] [ VIRT MEM : 34.914761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.437948 s ] [ CPU TIME: 32537.520067 s ] <<<<< .. + +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.454147 s ] [ CPU TIME: 32538.674657 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.455519 s ] [ CPU TIME: 32538.773154 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.456536 s ] [ CPU TIME: 32538.836963 s ] <<<<< .. + +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 28.318546 GB ] [ VIRT MEM : 34.937153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.468486 s ] [ CPU TIME: 32539.654419 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 2621 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.478616 s ] [ CPU TIME: 32540.374721 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.478914 s ] [ CPU TIME: 32540.396269 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6617126529 0.007754 0.139E+01 -153.6738238307 1.492172 0.113E+01 + 2 -153.6746273326 0.000269 0.117E-01 -153.6200883080 0.003135 0.948E+00 + 3 -153.6762930085 0.000039 0.427E-03 -153.6395672637 0.000057 0.179E-02 + 4 -153.6765410969 0.000015 0.715E-04 -153.6405844938 0.000012 0.101E-03 + 5 -153.6766246483 0.000010 0.249E-04 -153.6407231949 0.000004 0.312E-04 + 6 -153.6766710177 0.000006 0.102E-04 -153.6407727899 0.000001 0.137E-04 + 7 -153.6766889088 0.000002 0.463E-05 -153.6407970481 0.000001 0.541E-05 + 8 -153.6766970767 0.000001 0.232E-05 -153.6408085094 0.000000 0.266E-05 + 9 -153.6767020145 0.000001 0.106E-05 -153.6408141195 0.000000 0.131E-05 + 10 -153.6767042177 0.000000 0.627E-06 -153.6408169844 0.000000 0.804E-06 + 11 -153.6767054755 0.000000 0.298E-06 -153.6408187146 0.000000 0.463E-06 + 12 -153.6767060256 0.000000 0.123E-06 -153.6408196072 0.000000 0.247E-06 + 13 -153.6767062812 0.000000 0.470E-07 -153.6408201711 0.000000 0.136E-06 + 14 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07 + 1 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07 + 2 -153.6767064177 0.000000 0.955E-08 -153.6408205836 0.000000 0.265E-07 + 3 -153.6767064397 0.000000 0.632E-08 -153.6408206458 0.000000 0.166E-07 + 4 -153.6767064507 0.000000 0.286E-08 -153.6408206803 0.000000 0.104E-07 + 5 -153.6767064561 0.000000 0.138E-08 -153.6408207011 0.000000 0.608E-08 + 6 -153.6767064582 0.000000 0.791E-09 -153.6408207117 0.000000 0.295E-08 + 7 -153.6767064591 0.000000 0.393E-09 -153.6408207175 0.000000 0.174E-08 + 8 -153.6767064594 0.000000 0.172E-09 -153.6408207205 0.000000 0.138E-08 + 9 -153.6767064596 0.000000 0.913E-10 -153.6408207221 0.000000 0.693E-09 + 10 -153.6767064596 0.000000 0.493E-10 -153.6408207230 0.000000 0.430E-09 + 11 -153.6767064597 0.000000 0.164E-10 -153.6408207234 0.000000 0.365E-09 + 12 -153.6767064597 0.000000 0.108E-10 -153.6408207236 0.000000 0.240E-09 + 13 -153.6767064597 0.000000 0.306E-10 -153.6408207237 0.000000 0.726E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.502588 s ] [ CPU TIME: 34621.899745 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.502944 s ] [ CPU TIME: 34621.926035 s ] <<<<< .. + +* Energy of state 1 -153.6767064596908 +* S^2 of state 1 0.3181053263131771E-10 +* Energy of state 2 -153.6408207237368 +* S^2 of state 2 0.7560802077264718E-11 + N_det = 5241 + ****************************** + Energies of the states: + 1 -153.676706459691 + 2 -153.640820723737 + ****************************** + Excitation energies + 2 3.588573595402522E-002 +* Saved determinants 5241 +Wall time: 0:09:07 + diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..5ee0f3a --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fci.out @@ -0,0 +1,3111 @@ +Date: 01/03/2021 09:10:18 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.108:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001393 s ] [ CPU TIME: 0.171864 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002780 s ] [ CPU TIME: 0.236310 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012991 s ] [ CPU TIME: 0.713788 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014296 s ] [ CPU TIME: 0.774257 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034468 s ] [ CPU TIME: 1.725304 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042569 s ] [ CPU TIME: 2.149174 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048459 s ] [ CPU TIME: 2.383290 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034737 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054524 s ] [ CPU TIME: 2.626809 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058292 s ] [ CPU TIME: 2.818026 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059156 s ] [ CPU TIME: 2.863570 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210089 s ] [ CPU TIME: 9.777127 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212778 s ] [ CPU TIME: 9.925048 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036697 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215660 s ] [ CPU TIME: 10.084050 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036701 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217922 s ] [ CPU TIME: 10.209125 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7897.23094400000 s + wall time : 125.355879783630 s ( x 62.9984884445066 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.371803 GB ] [ VIRT MEM : 12.855770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.580510 s ] [ CPU TIME: 7902.725740 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 17.81250 % in 64.6585760116577 s 7517.10440063477 MB + 39.68750 % in 95.8301401138306 s 7619.97671508789 MB + 55.31250 % in 154.872390985489 s 7524.29933929443 MB + 85.93750 % in 187.625587940216 s 7576.14719772339 MB + Molecular integrals provided: + Size of MO map 7478.00625228882 MB + Number of MO integrals: 390669629 + cpu time : 14352.6139790000 s + wall time : 218.193236827850 s ( x 65.7793714766874 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.678043 s ] [ CPU TIME: 22257.562635 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.710511 s ] [ CPU TIME: 22259.861540 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.735664 s ] [ CPU TIME: 22260.979088 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.736309 s ] [ CPU TIME: 22261.024890 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.775112 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.852978 s ] [ CPU TIME: 22265.796011 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.894971 s ] [ CPU TIME: 22268.716863 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.895612 s ] [ CPU TIME: 22268.762935 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.775440 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.897669 s ] [ CPU TIME: 22268.908083 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.899921 s ] [ CPU TIME: 22269.066958 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.900542 s ] [ CPU TIME: 22269.111584 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.901830 s ] [ CPU TIME: 22269.201060 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.902487 s ] [ CPU TIME: 22269.248752 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.926465 s ] [ CPU TIME: 22270.921010 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.927934 s ] [ CPU TIME: 22271.024895 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.961059 s ] [ CPU TIME: 22273.327779 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.961676 s ] [ CPU TIME: 22273.371840 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.973985 s ] [ CPU TIME: 22274.241506 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.975443 s ] [ CPU TIME: 22274.343930 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.394265 s ] [ CPU TIME: 24506.860809 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.394886 s ] [ CPU TIME: 24506.905840 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.395742 s ] [ CPU TIME: 24506.967054 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.396607 s ] [ CPU TIME: 24507.028192 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.396899 s ] [ CPU TIME: 24507.049133 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.397531 s ] [ CPU TIME: 24507.094725 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.408234 s ] [ CPU TIME: 24507.860885 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.408882 s ] [ CPU TIME: 24507.907346 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.410975 s ] [ CPU TIME: 24508.053285 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.412022 s ] [ CPU TIME: 24508.127526 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.413337 s ] [ CPU TIME: 24508.220847 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.414174 s ] [ CPU TIME: 24508.280858 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.415150 s ] [ CPU TIME: 24508.350379 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.415742 s ] [ CPU TIME: 24508.393090 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.971992 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.416000 s ] [ CPU TIME: 24508.411094 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6597218772 0.000000 0.273E-10 -153.6394590448 0.000000 0.205E-10 + 2 -153.6597218772 0.000000 0.267E-11 -153.6394590448 0.000000 0.421E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.249965 s ] [ CPU TIME: 24568.302913 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.251116 s ] [ CPU TIME: 24568.385122 s ] <<<<< .. + +* Energy of state 1 -153.6597218772230 +* S^2 of state 1 0.3368151366646074E-11 +* Energy of state 2 -153.6394590447967 +* S^2 of state 2 0.7859179056642328E-11 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.456593 s ] [ CPU TIME: 24596.165935 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 2.137951 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.457541 s ] [ CPU TIME: 24596.233950 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.460231 s ] [ CPU TIME: 24596.426968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.461075 s ] [ CPU TIME: 24596.487141 s ] <<<<< .. + +* Number of generators 692 + +.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.461353 s ] [ CPU TIME: 24596.507554 s ] <<<<< .. + +* Number of selectors 692 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6597218772230 +* PT2 Energy denominator -153.6394590447967 + +.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.477493 s ] [ CPU TIME: 24597.663575 s ] <<<<< .. + +* Number of generators 693 + +.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.477773 s ] [ CPU TIME: 24597.684399 s ] <<<<< .. + +* Number of selectors 693 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 693 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079358477517962 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 18.071922 GB ] [ VIRT MEM : 24.665634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.813323 s ] [ CPU TIME: 24620.588930 s ] <<<<< .. + + 3 -154.2954998373 0.179 2.3238178898 0.2837481523 71.2654 + 16 -154.4094830773 0.349E-01 2.4532308158 0.3668759807 75.1804 + 316 -154.4297023730 0.496E-02 2.4780850735 0.3789158355 76.7084 + 321 -154.4304402874 0.490E-02 2.4789054609 0.3797388534 77.8644 + 328 -154.4303614138 0.481E-02 2.4789499795 0.3794557585 79.1364 + 358 -154.4298359447 0.461E-02 2.4781598742 0.3789330061 80.2624 + 377 -154.4287927966 0.458E-02 2.4768776503 0.3780823080 81.4954 + 386 -154.4288536998 0.448E-02 2.4770810004 0.3779525762 83.7734 + 387 -154.4287759959 0.447E-02 2.4770196688 0.3778292034 84.8944 + 388 -154.4289509290 0.446E-02 2.4772080357 0.3780336131 86.0186 + 395 -154.4299028934 0.441E-02 2.4782549357 0.3791141521 87.0474 + 397 -154.4294801915 0.443E-02 2.4776442143 0.3787790644 88.2024 + 423 -154.4296196195 0.431E-02 2.4775266489 0.3791440180 89.4914 + 455 -154.4302470612 0.405E-02 2.4785905895 0.3793289679 90.7040 + 459 -154.4299548220 0.406E-02 2.4781591392 0.3791000472 93.4584 + 464 -154.4298298330 0.402E-02 2.4781002878 0.3788467479 94.4584 + 473 -154.4302736190 0.396E-02 2.4786521063 0.3792630465 95.4765 + 487 -154.4303573076 0.389E-02 2.4787211700 0.3793443619 96.5335 + 518 -154.4306344550 0.377E-02 2.4790536582 0.3796500461 97.9812 + 521 -154.4306388912 0.375E-02 2.4790913479 0.3796089802 99.1454 + 531 -154.4298245481 0.374E-02 2.4780609322 0.3787844588 100.2264 + 537 -154.4292119839 0.374E-02 2.4774184615 0.3781280003 101.6161 + 549 -154.4301512431 0.367E-02 2.4784785154 0.3791614198 102.9376 + 591 -154.4303648790 0.353E-02 2.4786575949 0.3793686291 104.2916 + 603 -154.4307101781 0.347E-02 2.4791166644 0.3796533077 106.6880 + 615 -154.4308828675 0.341E-02 2.4794004851 0.3797204820 108.0778 + 641 -154.4309429157 0.332E-02 2.4795526540 0.3796374395 109.1293 + 655 -154.4306911229 0.328E-02 2.4792875046 0.3793018497 110.1753 + 676 -154.4315819440 0.320E-02 2.4803423950 0.3802177397 111.2901 + 679 -154.4315811616 0.319E-02 2.4803656206 0.3801837213 112.9972 + 692 -154.4309336399 0.00 2.4802529047 0.3787535390 113.2104 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.732965 s ] [ CPU TIME: 32711.927051 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.733310 s ] [ CPU TIME: 32711.952360 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079016390070319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 2.137951 1.000000 + +.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.728037 s ] [ CPU TIME: 33284.823709 s ] <<<<< .. + +* Number of generators 692 + +.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.728317 s ] [ CPU TIME: 33284.844306 s ] <<<<< .. + +* Number of selectors 692 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.038243 0.9631660 + # Total weight 2.219712 0.9631660 +* Correlation ratio 0.3495899316672649E-01 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.65972188 -153.63945904 +# Excit. (au) 0.00000000 0.02026283 +# Excit. (eV) 0.00000000 0.55137997 +# PT2 -0.77121176 0.00000000 -0.71834118 ************** +# rPT2 -0.55935433 0.00000000 -0.54895574 ************** +# +# E+PT2 -154.43093364 0.00000000 -154.35780022 ************** +# E+rPT2 -154.21907621 0.00000000 -154.18841479 ************** +# Excit. (au) 0.00000000 0.00000000 0.07313342 ************** +# Excit. (eV) 0.00000000 0.00000000 1.99006245 ************** +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 3.368151366646074E-012 + E = -153.659721877223 + Variance = 2.48025290469291 + PT norm = 0.615429556527908 + PT2 = -0.771211762665453 + rPT2 = -0.559354330432313 + E+PT2 = -154.430933639888 +/- 0.000000000000000E+000 + E+rPT2 = -154.219076207655 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 7.859179056642328E-012 + E = -153.639459044797 + Variance = 2.42127609653653 + PT norm = 0.555481196699622 + PT2 = -0.718341176803927 + rPT2 = -0.548955743869384 + E+PT2 = -154.357800221601 +/- 3.402823466385289E+038 + E+rPT2 = -154.188414788666 +/- 2.600434929203016E+038 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.026283242636850E-002 0.551379970230271 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.313341828789466E-002 1.99006245276659 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.066141898929686E-002 0.834340033703090 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 499.732843 s ] [ CPU TIME: 33285.163266 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.303773340297 + Vee = 149.756923101498 + Vecp = 0.000000000000000E+000 + T = 153.437308754532 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.214675034943 + Vee = 149.713987772392 + Vecp = 0.000000000000000E+000 + T = 153.411408610710 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.034499 s ] [ CPU TIME: 33302.885999 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.037435 s ] [ CPU TIME: 33303.084938 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.040463 s ] [ CPU TIME: 33303.291870 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.056676 s ] [ CPU TIME: 33304.408470 s ] <<<<< .. + +* Number of unique alpha determinants 3981 +* Number of unique beta determinants 3981 + +.. >>>>> [ RES MEM : 18.299332 GB ] [ VIRT MEM : 24.854939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 500.496511 s ] [ CPU TIME: 33335.981099 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12656 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3507783263921738E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6597282077 0.000004 0.166E+00 -153.6394718263 0.000008 0.928E-01 + 2 -153.7916542306 0.001198 0.905E-02 -153.7370327985 0.000049 0.112E-01 + 3 -153.8003977113 0.000329 0.343E-03 -153.7433249579 0.000004 0.435E-03 + 4 -153.8008011826 0.000105 0.189E-04 -153.7437807554 0.000004 0.163E-04 + 5 -153.8008208342 0.000018 0.216E-05 -153.7437988857 0.000001 0.377E-05 + 6 -153.8008231610 0.000001 0.247E-06 -153.7437996771 0.000000 0.336E-06 + 7 -153.8008234714 0.000000 0.178E-07 -153.7437997978 0.000000 0.137E-06 + 8 -153.8008234859 0.000000 0.710E-09 -153.7437998050 0.000000 0.497E-08 + 9 -153.8008234866 0.000000 0.331E-10 -153.7437998061 0.000000 0.147E-09 + 10 -153.8008234866 -0.000000 0.826E-12 -153.7437998063 0.000000 0.807E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.309875 GB ] [ VIRT MEM : 24.868408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.675745 s ] [ CPU TIME: 33636.110714 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.305889 GB ] [ VIRT MEM : 24.862743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.676804 s ] [ CPU TIME: 33636.187181 s ] <<<<< .. + +* Energy of state 1 -153.8008234865925 +* S^2 of state 1 -0.9028604407514340E-11 +* Energy of state 2 -153.7437998062580 +* S^2 of state 2 0.2761622272460562E-11 +* Saved determinants 12656 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.038243 0.9631660 + # Total weight 2.237473 0.9631660 + +.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 506.023175 s ] [ CPU TIME: 33675.288646 s ] <<<<< .. + +* Number of generators 8874 + +.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 506.023452 s ] [ CPU TIME: 33675.298745 s ] <<<<< .. + +* Number of selectors 8874 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8008234865925 +* PT2 Energy denominator -153.7437998062580 + +.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 506.049210 s ] [ CPU TIME: 33676.221539 s ] <<<<< .. + +* Number of generators 6146 + +.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 506.049472 s ] [ CPU TIME: 33676.231045 s ] <<<<< .. + +* Number of selectors 6146 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 6146 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3866643138974905 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3455913661 0.369E-03 2.2061198005 0.1750326959 369.5465 + 103 -154.3458216811 0.353E-04 2.2056848272 0.1751602162 371.8785 + 104 -154.3458213188 0.349E-04 2.2056921084 0.1751597997 374.5724 + 105 -154.3458224411 0.346E-04 2.2056938425 0.1751603167 389.6981 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 895.813357 s ] [ CPU TIME: 61594.491071 s ] <<<<< .. + +* Number of generators 2731 + +.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 895.813645 s ] [ CPU TIME: 61594.512737 s ] <<<<< .. + +* Number of selectors 2731 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 2731 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3864953457191587 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3055320277 0.324E-03 2.2076562969 0.1871398344 760.6336 + 1211 -154.3057732128 0.00 2.2093961908 0.1871592822 760.6816 +========== ================= =========== =============== =============== ================= + n_d = 17898 + Using pt2-matching weight in selection + # PT2 weight 1.038243 0.9631660 + # Total weight 2.237473 0.9631660 + +.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1656.578165 s ] [ CPU TIME: 116153.240479 s ] <<<<< .. + +* Number of generators 8874 + +.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1656.578470 s ] [ CPU TIME: 116153.262539 s ] <<<<< .. + +* Number of selectors 8874 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9964671 1.003546 + # Total weight 2.147444 1.003546 +* Correlation ratio 0.2581338239597787 + +Summary at N_det = 12656 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80082349 -153.74379981 +# Excit. (au) 0.00000000 0.05702368 +# Excit. (eV) 0.00000000 1.55169398 +# PT2 -0.54498434 0.00002917 -0.56197341 0.00000000 +# rPT2 -0.46375488 0.00002482 -0.47337658 0.00000000 +# +# E+PT2 -154.34580783 0.00002917 -154.30577321 0.00000000 +# E+rPT2 -154.26457837 0.00002482 -154.21717639 0.00000000 +# Excit. (au) 0.00000000 0.00004125 0.04003462 0.00002917 +# Excit. (eV) 0.00000000 0.00112240 1.08939785 0.00079366 +# ============ ============================= ============================= + + N_det = 12656 + N_states = 2 + N_sop = 3924 + + * State 1 + < S^2 > = -9.028604407514340E-012 + E = -153.800823486593 + Variance = 2.20563536066684 + PT norm = 0.418516452464331 + PT2 = -0.544984343301651 + rPT2 = -0.463754883241484 + E+PT2 = -154.345807829894 +/- 2.916645111387141E-005 + E+rPT2 = -154.264578369834 +/- 2.481921599607342E-005 + + * State 2 + < S^2 > = 2.761622272460562E-012 + E = -153.743799806258 + Variance = 2.20939619079480 + PT norm = 0.432619095997692 + PT2 = -0.561973406505741 + rPT2 = -0.473376584693811 + E+PT2 = -154.305773212764 +/- 0.000000000000000E+000 + E+rPT2 = -154.217176390952 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.702368033450966E-002 1.55169398352950 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.003461713041978E-002 1.08939784611876 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.740197888216358E-002 1.28987404894546 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.483825951670 + Vee = 149.626364305189 + Vecp = 0.000000000000000E+000 + T = 153.606818552843 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.184753419984 + Vee = 149.475312667416 + Vecp = 0.000000000000000E+000 + T = 153.515821339265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5594 -154.48531029 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5490 -154.39731956 0.08799074 2.39435083 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7120 +* Number of unique beta determinants 7120 + +.. >>>>> [ RES MEM : 18.692005 GB ] [ VIRT MEM : 25.173382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1657.593321 s ] [ CPU TIME: 116224.244270 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30557 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7314296439290047E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8008266359 0.000002 0.344E-01 -153.7438102592 0.000008 0.328E-01 + 2 -153.8666842223 0.000009 0.200E-02 -153.8092699824 0.000007 0.105E-02 + 3 -153.8677818180 0.000002 0.246E-03 -153.8099609122 0.000001 0.142E-03 + 4 -153.8679244868 0.000000 0.650E-05 -153.8100257582 0.000000 0.323E-05 + 5 -153.8679331039 0.000000 0.271E-06 -153.8100294220 0.000000 0.165E-06 + 6 -153.8679334948 0.000000 0.920E-08 -153.8100296248 0.000000 0.104E-07 + 7 -153.8679335088 0.000000 0.284E-09 -153.8100296377 0.000000 0.723E-09 + 8 -153.8679335092 0.000000 0.140E-10 -153.8100296386 0.000000 0.339E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.732517 GB ] [ VIRT MEM : 25.211483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1664.781983 s ] [ CPU TIME: 116735.762169 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.720406 GB ] [ VIRT MEM : 25.190968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1664.783982 s ] [ CPU TIME: 116735.902508 s ] <<<<< .. + +* Energy of state 1 -153.8679335092009 +* S^2 of state 1 0.3674700884937822E-10 +* Energy of state 2 -153.8100296385805 +* S^2 of state 2 0.3777298450999421E-11 +* Saved determinants 30557 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9964671 1.003546 + # Total weight 2.134408 1.003546 + +.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.797294 s ] [ CPU TIME: 116775.278476 s ] <<<<< .. + +* Number of generators 26677 + +.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.797650 s ] [ CPU TIME: 116775.304251 s ] <<<<< .. + +* Number of selectors 26677 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.8679335092009 +* PT2 Energy denominator -153.8100296385805 + +.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.832714 s ] [ CPU TIME: 116777.805700 s ] <<<<< .. + +* Number of generators 19286 + +.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.833042 s ] [ CPU TIME: 116777.829916 s ] <<<<< .. + +* Number of selectors 19286 +* Number of comb teeth 77 +* pt2_n_tasks_max 2 +* Number of tasks 19592 +* Number of fragmented tasks 306 +* Number of threads for PT2 72 +* Memory (Gb) 0.8181774661689997 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3337166506 0.641E-03 2.0472443335 0.1330552191 376.3648 + 19 -154.3340270636 0.253E-03 2.0486949949 0.1331233540 378.2185 + 20 -154.3339635896 0.217E-03 2.0484828560 0.1331014390 410.3283 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2076.374060 s ] [ CPU TIME: 146227.618908 s ] <<<<< .. + +* Number of generators 7422 + +.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2076.385994 s ] [ CPU TIME: 146228.464707 s ] <<<<< .. + +* Number of selectors 7422 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 7422 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8175524172931909 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2885090440 0.717E-03 2.0398051893 0.1437470195 1096.2811 + 2114 -154.2893170734 0.00 2.0445726920 0.1439174382 1096.3389 +========== ================= =========== =============== =============== ================= + n_d = 43214 + Using pt2-matching weight in selection + # PT2 weight 0.9964671 1.003546 + # Total weight 2.134408 1.003546 + +.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3172.840446 s ] [ CPU TIME: 224765.311912 s ] <<<<< .. + +* Number of generators 26677 + +.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3172.840797 s ] [ CPU TIME: 224765.336834 s ] <<<<< .. + +* Number of selectors 26677 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.9601289 1.041527 + # Total weight 2.056573 1.041527 +* Correlation ratio 0.3571300285144800 + +Summary at N_det = 30557 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86793351 -153.81002964 +# Excit. (au) 0.00000000 0.05790387 +# Excit. (eV) 0.00000000 1.57564519 +# PT2 -0.46601748 0.00017207 -0.47928743 0.00000000 +# rPT2 -0.41127702 0.00015186 -0.41898779 0.00000000 +# +# E+PT2 -154.33395099 0.00017207 -154.28931707 0.00000000 +# E+rPT2 -154.27921053 0.00015186 -154.22901742 0.00000000 +# Excit. (au) 0.00000000 0.00024335 0.04463391 0.00017207 +# Excit. (eV) 0.00000000 0.00662190 1.21455109 0.00468239 +# ============ ============================= ============================= + + N_det = 30557 + N_states = 2 + N_sop = 6415 + + * State 1 + < S^2 > = 3.674700884937822E-011 + E = -153.867933509201 + Variance = 2.04834798960435 + PT norm = 0.364827026743272 + PT2 = -0.466017476526258 + rPT2 = -0.411277015920141 + E+PT2 = -154.333950985727 +/- 1.720745950338774E-004 + E+rPT2 = -154.279210525121 +/- 1.518619569564839E-004 + + * State 2 + < S^2 > = 3.777298450999421E-012 + E = -153.810029638581 + Variance = 2.04457269195548 + PT norm = 0.379364518906672 + PT2 = -0.479287434839227 + rPT2 = -0.418987786033919 + E+PT2 = -154.289317073420 +/- 0.000000000000000E+000 + E+rPT2 = -154.229017424614 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.790387062032210E-002 1.57564519051657 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.463391230735281E-002 1.21455109144874 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.019310050656145E-002 1.36582436654108 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.445528237346 + Vee = 149.484598334779 + Vecp = 0.000000000000000E+000 + T = 153.643176786322 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.202561726784 + Vee = 149.367904343203 + Vecp = 0.000000000000000E+000 + T = 153.574808137956 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4638 -154.39388495 + -0.5594 -154.45252863 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4734 -154.32023563 0.07364932 2.00410088 + -0.5490 -154.36367929 0.08884935 2.41771481 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13945 +* Number of unique beta determinants 13945 + +.. >>>>> [ RES MEM : 19.288128 GB ] [ VIRT MEM : 25.532303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3175.596350 s ] [ CPU TIME: 224912.917671 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73776 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1616059020161629 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8679341437 0.000000 0.240E-01 -153.8100316834 0.000001 0.322E-01 + 2 -153.9295420547 0.000005 0.180E-02 -153.8868878777 0.000006 0.182E-02 + 3 -153.9303301179 0.000002 0.127E-03 -153.8878499578 0.000001 0.156E-03 + 4 -153.9304632536 0.000000 0.593E-05 -153.8879832523 0.000000 0.841E-05 + 5 -153.9304721013 0.000000 0.276E-06 -153.8879951113 0.000000 0.403E-06 + 6 -153.9304725296 0.000000 0.161E-07 -153.8879957585 0.000000 0.153E-07 + 7 -153.9304725520 0.000000 0.931E-09 -153.8879957801 0.000000 0.571E-09 + 8 -153.9304725533 0.000000 0.134E-09 -153.8879957809 0.000000 0.326E-10 + 9 -153.9304725535 0.000000 0.135E-10 -153.8879957809 0.000000 0.153E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.360176 GB ] [ VIRT MEM : 25.620342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3199.111998 s ] [ CPU TIME: 226160.056094 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.327179 GB ] [ VIRT MEM : 25.570530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3199.117046 s ] [ CPU TIME: 226160.404183 s ] <<<<< .. + +* Energy of state 1 -153.9304725534990 +* S^2 of state 1 0.2998098917437398E-10 +* Energy of state 2 -153.8879957809043 +* S^2 of state 2 0.9347309816203977E-12 +* Saved determinants 73776 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9601289 1.041527 + # Total weight 2.029324 1.041527 + +.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3201.229935 s ] [ CPU TIME: 226222.096586 s ] <<<<< .. + +* Number of generators 69556 + +.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3201.230388 s ] [ CPU TIME: 226222.129967 s ] <<<<< .. + +* Number of selectors 69556 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9304725534990 +* PT2 Energy denominator -153.8879957809043 + +.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3201.299619 s ] [ CPU TIME: 226227.101103 s ] <<<<< .. + +* Number of generators 49448 + +.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3201.300011 s ] [ CPU TIME: 226227.130079 s ] <<<<< .. + +* Number of selectors 49448 +* Number of comb teeth 95 +* pt2_n_tasks_max 5 +* Number of tasks 59407 +* Number of fragmented tasks 8558 +* Number of threads for PT2 72 +* Memory (Gb) 1.859938341975212 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3291885694 0.290E-02 1.8718582060 0.1050365086 319.6903 + 4 -154.3287285531 0.210E-02 1.8691374440 0.1049312169 360.1234 + 5 -154.3285099269 0.159E-02 1.8683049414 0.1048568872 404.6964 + 6 -154.3284520141 0.126E-02 1.8678848231 0.1048545587 463.8371 + 7 -154.3282984474 0.106E-02 1.8672909881 0.1048147869 474.2976 + 8 -154.3284586578 0.929E-03 1.8679745061 0.1048546711 530.7271 + 9 -154.3283761553 0.811E-03 1.8676037181 0.1048311332 565.2368 + 12 -154.3283569187 0.600E-03 1.8676476920 0.1048206385 682.9501 + 17 -154.3288212181 0.542E-03 1.8704230720 0.1049109483 698.3858 + 19 -154.3288199619 0.480E-03 1.8704915373 0.1049111768 741.6359 + 20 -154.3287745844 0.458E-03 1.8703413083 0.1048968967 774.4203 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3976.077032 s ] [ CPU TIME: 281816.330041 s ] <<<<< .. + +* Number of generators 20188 + +.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3976.077364 s ] [ CPU TIME: 281816.354412 s ] <<<<< .. + +* Number of selectors 20188 +* Number of comb teeth 96 +* pt2_n_tasks_max 3 +* Number of tasks 21028 +* Number of fragmented tasks 420 +* Number of threads for PT2 72 +* Memory (Gb) 1.858415099829435 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2792976298 0.667E-03 1.8250855855 0.1051732047 622.8492 + 35 -154.2798728124 0.149E-03 1.8271735288 0.1052997660 625.1821 + 36 -154.2798267820 0.152E-03 1.8268701122 0.1052914371 627.0310 + 37 -154.2798535023 0.150E-03 1.8271449365 0.1052927960 636.4301 + 39 -154.2797661410 0.155E-03 1.8264271523 0.1052826754 645.5114 + 40 -154.2797790125 0.152E-03 1.8265057849 0.1052845568 656.9136 +========== ================= =========== =============== =============== ================= + n_d = 104335 + Using pt2-matching weight in selection + # PT2 weight 0.9601289 1.041527 + # Total weight 2.029324 1.041527 + +.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4653.937249 s ] [ CPU TIME: 330436.513898 s ] <<<<< .. + +* Number of generators 69556 + +.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4653.937698 s ] [ CPU TIME: 330436.547163 s ] <<<<< .. + +* Number of selectors 69556 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 0.9564233 1.045562 + # Total weight 2.021492 1.045562 +* Correlation ratio 0.4466864733350417 + +Summary at N_det = 73776 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.93047255 -153.88799578 +# Excit. (au) 0.00000000 0.04247677 +# Excit. (eV) 0.00000000 1.15585231 +# PT2 -0.39829013 0.00041170 -0.39178323 0.00015176 +# rPT2 -0.36048038 0.00037262 -0.35446368 0.00013730 +# +# E+PT2 -154.32876269 0.00041170 -154.27977901 0.00015176 +# E+rPT2 -154.29095294 0.00037262 -154.24245946 0.00013730 +# Excit. (au) 0.00000000 0.00058224 0.04898367 0.00043878 +# Excit. (eV) 0.00000000 0.01584343 1.33291417 0.01193984 +# ============ ============================= ============================= + + N_det = 73776 + N_states = 2 + N_sop = 12259 + + * State 1 + < S^2 > = 2.998098917437398E-011 + E = -153.930472553499 + Variance = 1.87043424364601 + PT norm = 0.323862814805057 + PT2 = -0.398290132767896 + rPT2 = -0.360480382605692 + E+PT2 = -154.328762686267 +/- 4.117024193424603E-004 + E+rPT2 = -154.290952936105 +/- 3.726194385306188E-004 + + * State 2 + < S^2 > = 9.347309816203977E-013 + E = -153.887995780904 + Variance = 1.82650578490176 + PT norm = 0.324475818549494 + PT2 = -0.391783231639836 + rPT2 = -0.354463680163810 + E+PT2 = -154.279779012544 +/- 1.517554648052231E-004 + E+rPT2 = -154.242459461068 +/- 1.372999051406046E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.247677259473903E-002 1.15585230711809 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.898367372279927E-002 1.33291417461951 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.849347503662216E-002 1.31957518373689 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.319637112352 + Vee = 149.284183997567 + Vecp = 0.000000000000000E+000 + T = 153.655160954241 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.220773061491 + Vee = 149.244045720390 + Vecp = 0.000000000000000E+000 + T = 153.638911953152 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4113 -154.37428344 + -0.4638 -154.38347685 + -0.5594 -154.42734970 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4190 -154.31630339 0.05798004 1.57771791 + -0.4734 -154.31786241 0.06561444 1.78546056 + -0.5490 -154.34280624 0.08454346 2.30054573 + =========== =================== =================== =================== + +* Number of unique beta determinants 29640 +* Number of unique alpha determinants 29640 + +.. >>>>> [ RES MEM : 20.872318 GB ] [ VIRT MEM : 26.629635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4660.917346 s ] [ CPU TIME: 330936.829027 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178121 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3716124184429646 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9304728903 0.000000 0.237E-01 -153.8879968864 0.000001 0.285E-01 + 2 -154.0006407527 0.000004 0.177E-02 -153.9709683224 0.000003 0.166E-02 + 3 -154.0015339189 0.000001 0.126E-03 -153.9719053484 0.000000 0.114E-03 + 4 -154.0016907890 0.000000 0.703E-05 -153.9720313247 0.000000 0.578E-05 + 5 -154.0017023242 0.000000 0.390E-06 -153.9720408455 0.000000 0.295E-06 + 6 -154.0017029192 0.000000 0.243E-07 -153.9720413465 0.000000 0.167E-07 + 7 -154.0017029569 0.000000 0.115E-08 -153.9720413702 0.000000 0.558E-09 + 8 -154.0017029588 0.000000 0.102E-09 -153.9720413712 0.000000 0.297E-10 + 9 -154.0017029590 0.000000 0.115E-10 -153.9720413712 0.000000 0.216E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.150337 GB ] [ VIRT MEM : 26.961460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4720.682600 s ] [ CPU TIME: 335219.356829 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.070782 GB ] [ VIRT MEM : 26.841335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4720.692930 s ] [ CPU TIME: 335220.099581 s ] <<<<< .. + +* Energy of state 1 -154.0017029589559 +* S^2 of state 1 0.4714396569425734E-10 +* Energy of state 2 -153.9720413712083 +* S^2 of state 2 0.4776689737693982E-11 +* Saved determinants 178121 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9564233 1.045562 + # Total weight 1.999449 1.045562 + +.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4726.222333 s ] [ CPU TIME: 335320.385175 s ] <<<<< .. + +* Number of generators 173087 + +.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4726.223021 s ] [ CPU TIME: 335320.434438 s ] <<<<< .. + +* Number of selectors 173087 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.0017029589559 +* PT2 Energy denominator -153.9720413712083 + +.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4726.430970 s ] [ CPU TIME: 335335.161011 s ] <<<<< .. + +* Number of generators 122136 + +.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4726.431534 s ] [ CPU TIME: 335335.201876 s ] <<<<< .. + +* Number of selectors 122136 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 165404 +* Number of fragmented tasks 17569 +* Number of threads for PT2 72 +* Memory (Gb) 4.375115836858749 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3257111684 0.201E-02 1.6369265160 0.0782160637 759.8283 + 4 -154.3258885958 0.135E-02 1.6365443057 0.0783083122 831.2624 + 8 -154.3258536818 0.698E-03 1.6385801628 0.0782143137 869.3273 + 9 -154.3255269246 0.729E-03 1.6373668141 0.0781259620 978.2444 + 12 -154.3255151472 0.554E-03 1.6370982572 0.0781188600 1033.0096 + 13 -154.3253894141 0.525E-03 1.6360340103 0.0781063225 1095.8213 + 15 -154.3257737994 0.510E-03 1.6380721230 0.0781930653 1211.3223 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5996.419753 s ] [ CPU TIME: 426446.890715 s ] <<<<< .. + +* Number of generators 51170 + +.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5996.420171 s ] [ CPU TIME: 426446.921300 s ] <<<<< .. + +* Number of selectors 51170 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 65523 +* Number of fragmented tasks 11433 +* Number of threads for PT2 72 +* Memory (Gb) 4.371338806673885 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2771343568 0.153E-02 1.5590972222 0.0735084821 634.6588 + 18 -154.2769095930 0.314E-03 1.5587622289 0.0734125954 678.9568 + 19 -154.2769511464 0.299E-03 1.5591320236 0.0734124789 685.4290 + 20 -154.2768183738 0.324E-03 1.5583643709 0.0733881709 707.5180 + 22 -154.2769366067 0.307E-03 1.5592688413 0.0734059859 763.1929 +========== ================= =========== =============== =============== ================= + n_d = 251901 + Using pt2-matching weight in selection + # PT2 weight 0.9564233 1.045562 + # Total weight 1.999449 1.045562 + +.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6760.415842 s ] [ CPU TIME: 481263.893914 s ] <<<<< .. + +* Number of generators 173087 + +.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6760.416534 s ] [ CPU TIME: 481263.944961 s ] <<<<< .. + +* Number of selectors 173087 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.115469 0.8964838 + # Total weight 2.331942 0.8964838 +* Correlation ratio 0.5465238089495073 + +Summary at N_det = 178121 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.00170296 -153.97204137 +# Excit. (au) 0.00000000 0.02966159 +# Excit. (eV) 0.00000000 0.80713323 +# PT2 -0.32407055 0.00051965 -0.30494259 0.00028656 +# rPT2 -0.30057060 0.00048197 -0.28408891 0.00026696 +# +# E+PT2 -154.32577351 0.00051965 -154.27698396 0.00028656 +# E+rPT2 -154.30227356 0.00048197 -154.25613028 0.00026696 +# Excit. (au) 0.00000000 0.00073490 0.04878955 0.00059343 +# Excit. (eV) 0.00000000 0.01999773 1.32763182 0.01614800 +# ============ ============================= ============================= + + N_det = 178121 + N_states = 2 + N_sop = 25056 + + * State 1 + < S^2 > = 4.714396569425734E-011 + E = -154.001702958956 + Variance = 1.63829920378122 + PT norm = 0.279614841615023 + PT2 = -0.324070552430454 + rPT2 = -0.300570602302350 + E+PT2 = -154.325773511386 +/- 5.196548230807048E-004 + E+rPT2 = -154.302273561258 +/- 4.819720952467847E-004 + + * State 2 + < S^2 > = 4.776689737693982E-012 + E = -153.972041371208 + Variance = 1.55966287627070 + PT norm = 0.270934459432258 + PT2 = -0.304942589352509 + rPT2 = -0.284088906440987 + E+PT2 = -154.276983960561 +/- 2.865578917654403E-004 + E+rPT2 = -154.256130277649 +/- 2.669614574878962E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.966158774754035E-002 0.807133229209282 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.878955082548525E-002 1.32763181946354 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.614328360889886E-002 1.25562319261411 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.275806640266 + Vee = 149.110708204411 + Vecp = 0.000000000000000E+000 + T = 153.713575869855 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.305425800302 + Vee = 149.162280316797 + Vecp = 0.000000000000000E+000 + T = 153.721284505251 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3605 -154.35906975 + -0.4113 -154.36507188 + -0.4638 -154.37272200 + -0.5594 -154.40492163 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3545 -154.31131663 0.04775311 1.29942895 + -0.4190 -154.31335041 0.05172147 1.40741345 + -0.4734 -154.31494781 0.05777419 1.57211646 + -0.5490 -154.33004478 0.07487686 2.03750383 + =========== =================== =================== =================== + +* Number of unique beta determinants 65463 +* Number of unique alpha determinants 65463 + +.. >>>>> [ RES MEM : 24.203667 GB ] [ VIRT MEM : 29.174786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6790.866187 s ] [ CPU TIME: 483420.463575 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430035 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8691791743040085 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0017034220 0.000000 0.221E-01 -153.9720417871 0.000000 0.241E-01 + 2 -154.0781634287 0.000003 0.151E-02 -154.0546988153 0.000002 0.143E-02 + 3 -154.0790366184 0.000001 0.937E-04 -154.0555872113 0.000000 0.829E-04 + 4 -154.0791788925 0.000000 0.483E-05 -154.0556980094 0.000000 0.355E-05 + 5 -154.0791880176 0.000000 0.342E-06 -154.0557048643 0.000000 0.239E-06 + 6 -154.0791885400 0.000000 0.189E-07 -154.0557052661 0.000000 0.142E-07 + 7 -154.0791885738 0.000000 0.103E-08 -154.0557052886 0.000000 0.500E-09 + 8 -154.0791885756 0.000000 0.764E-10 -154.0557052896 0.000000 0.251E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.570740 GB ] [ VIRT MEM : 29.760593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7031.668084 s ] [ CPU TIME: 500430.584905 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.205460 GB ] [ VIRT MEM : 29.279625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7031.713182 s ] [ CPU TIME: 500433.824460 s ] <<<<< .. + +* Energy of state 1 -154.0791885756422 +* S^2 of state 1 0.4659496784919985E-09 +* Energy of state 2 -154.0557052896356 +* S^2 of state 2 0.9378786381925905E-11 +* Saved determinants 430035 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.115469 0.8964838 + # Total weight 2.315842 0.8964838 + +.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7042.567754 s ] [ CPU TIME: 500609.851473 s ] <<<<< .. + +* Number of generators 422827 + +.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7042.569023 s ] [ CPU TIME: 500609.943116 s ] <<<<< .. + +* Number of selectors 422827 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.0791885756422 +* PT2 Energy denominator -154.0557052896356 + +.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7043.054012 s ] [ CPU TIME: 500641.681978 s ] <<<<< .. + +* Number of generators 301520 + +.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7043.054999 s ] [ CPU TIME: 500641.753366 s ] <<<<< .. + +* Number of selectors 301520 +* Number of comb teeth 100 +* pt2_n_tasks_max 31 +* Number of tasks 472082 +* Number of fragmented tasks 34717 +* Number of threads for PT2 72 +* Memory (Gb) 10.44750289767981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3267046844 0.114E-02 1.3549052199 0.0544266842 1075.0455 + 4 -154.3274357815 0.107E-02 1.3563511359 0.0546298087 1105.9105 + 5 -154.3271938668 0.957E-03 1.3571564030 0.0545334354 1241.4586 + 6 -154.3277469083 0.966E-03 1.3591317514 0.0546960019 1468.4644 + 7 -154.3273533302 0.828E-03 1.3564698591 0.0546358841 1473.6075 + 9 -154.3274091975 0.629E-03 1.3575892061 0.0546263714 1564.6965 + 10 -154.3276606825 0.617E-03 1.3586868438 0.0546800574 1635.7585 + 11 -154.3275614887 0.609E-03 1.3585329446 0.0546578472 1920.4562 + 12 -154.3278473724 0.627E-03 1.3598148791 0.0547297167 2058.5426 + 15 -154.3277281777 0.518E-03 1.3599094853 0.0546811638 2588.0635 + 24 -154.3279337812 0.365E-03 1.3614277068 0.0546938978 2882.7375 + 25 -154.3278227234 0.341E-03 1.3609338241 0.0546677307 2884.6325 + 27 -154.3276653968 0.338E-03 1.3597947553 0.0546459405 3031.2942 + 31 -154.3279413389 0.333E-03 1.3616942494 0.0546933392 3062.0169 + 33 -154.3279891158 0.315E-03 1.3617902476 0.0547088932 3148.9062 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10194.213937 s ] [ CPU TIME: 726675.837728 s ] <<<<< .. + +* Number of generators 121911 + +.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10194.218031 s ] [ CPU TIME: 726676.128201 s ] <<<<< .. + +* Number of selectors 121911 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 179735 +* Number of fragmented tasks 22837 +* Number of threads for PT2 72 +* Memory (Gb) 10.43793265882879 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2811602385 0.279E-02 1.2653854760 0.0485359374 689.8101 + 7 -154.2810351223 0.807E-03 1.2685965785 0.0484719159 836.7414 + 12 -154.2798809494 0.755E-03 1.2604359423 0.0482761403 886.8861 + 14 -154.2799018880 0.653E-03 1.2590723329 0.0483195996 990.6641 + 15 -154.2799674548 0.598E-03 1.2602613647 0.0483059919 1020.8032 + 17 -154.2799280354 0.532E-03 1.2593326818 0.0483238170 1054.0652 + 18 -154.2803129335 0.635E-03 1.2625857761 0.0483754317 1316.2567 + 24 -154.2802536892 0.557E-03 1.2634849475 0.0483229513 1423.6004 + 27 -154.2802505803 0.499E-03 1.2630723489 0.0483211130 1498.6792 + 28 -154.2803389606 0.489E-03 1.2634810018 0.0483424281 1626.2511 + 31 -154.2803783855 0.452E-03 1.2637455837 0.0483553545 1638.7445 + 33 -154.2802860515 0.440E-03 1.2627942359 0.0483524352 1827.7161 + 39 -154.2801468798 0.319E-03 1.2620879069 0.0483103028 1839.2264 + 40 -154.2801645547 0.311E-03 1.2622795115 0.0483135953 1882.4063 + 41 -154.2801594676 0.304E-03 1.2621447112 0.0483145816 1896.0415 + 42 -154.2801450113 0.297E-03 1.2619605717 0.0483155010 1987.4738 +========== ================= =========== =============== =============== ================= + n_d = 608161 + Using pt2-matching weight in selection + # PT2 weight 1.115469 0.8964838 + # Total weight 2.315842 0.8964838 + +.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12183.753960 s ] [ CPU TIME: 869367.021702 s ] <<<<< .. + +* Number of generators 422827 + +.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12183.755287 s ] [ CPU TIME: 869367.117654 s ] <<<<< .. + +* Number of selectors 422827 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 1.405229 0.7116280 + # Total weight 2.917417 0.7116280 +* Correlation ratio 0.6508489842408406 + +Summary at N_det = 430035 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07918858 -154.05570529 +# Excit. (au) 0.00000000 0.02348329 +# Excit. (eV) 0.00000000 0.63901301 +# PT2 -0.24880054 0.00031484 -0.22443972 0.00029660 +# rPT2 -0.23589499 0.00029851 -0.21409559 0.00028293 +# +# E+PT2 -154.32798912 0.00031484 -154.28014501 0.00029660 +# E+rPT2 -154.31508356 0.00029851 -154.26980088 0.00028293 +# Excit. (au) 0.00000000 0.00044525 0.04784410 0.00043255 +# Excit. (eV) 0.00000000 0.01211597 1.30190490 0.01177019 +# ============ ============================= ============================= + + N_det = 430035 + N_states = 2 + N_sop = 54033 + + * State 1 + < S^2 > = 4.659496784919985E-010 + E = -154.079188575642 + Variance = 1.36179024756592 + PT norm = 0.233899322872563 + PT2 = -0.248800540142645 + rPT2 = -0.235894986509773 + E+PT2 = -154.327989115785 +/- 3.148418958473846E-004 + E+rPT2 = -154.315083562152 +/- 2.985107055276052E-004 + + * State 2 + < S^2 > = 9.378786381925905E-012 + E = -154.055705289636 + Variance = 1.26196057167977 + PT norm = 0.219807872905178 + PT2 = -0.224439721636355 + rPT2 = -0.214095586132386 + E+PT2 = -154.280145011272 +/- 2.965989003009324E-004 + E+rPT2 = -154.269800875768 +/- 2.829290418967589E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.348328600658078E-002 0.639013009966347 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.784410451287091E-002 1.30190490484792 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.528268638398458E-002 1.23220514017856 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.275797610037 + Vee = 148.974396626398 + Vecp = 0.000000000000000E+000 + T = 153.772392800952 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.434539233006 + Vee = 149.116500468592 + Vecp = 0.000000000000000E+000 + T = 153.812513867733 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3006 -154.36180619 + -0.3605 -154.36069640 + -0.4113 -154.36312916 + -0.4638 -154.36776250 + -0.5594 -154.38961836 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2841 -154.31161650 0.05018969 1.36573154 + -0.3545 -154.31149072 0.04920568 1.33895515 + -0.4190 -154.31245467 0.05067449 1.37892365 + -0.4734 -154.31352614 0.05423636 1.47584711 + -0.5490 -154.32294069 0.06667767 1.81439259 + =========== =================== =================== =================== + +* Number of unique beta determinants 150477 +* Number of unique alpha determinants 150477 + +.. >>>>> [ RES MEM : 28.060238 GB ] [ VIRT MEM : 32.280487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12341.516966 s ] [ CPU TIME: 880399.159973 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1038197 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.063685394823551 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0791887441 0.000000 0.192E-01 -154.0557056761 0.000000 0.161E-01 + 2 -154.1560746703 0.000003 0.108E-02 -154.1196997136 0.000001 0.767E-03 + 3 -154.1568503288 0.000001 0.709E-04 -154.1202457267 0.000000 0.516E-04 + 4 -154.1569635880 0.000000 0.424E-05 -154.1203170585 0.000000 0.172E-05 + 5 -154.1569715245 0.000000 0.438E-06 -154.1203206399 0.000000 0.156E-06 + 6 -154.1569722710 0.000000 0.233E-07 -154.1203209001 0.000000 0.106E-07 + 7 -154.1569723178 0.000000 0.120E-08 -154.1203209180 0.000000 0.403E-09 + 8 -154.1569723201 0.000000 0.651E-10 -154.1203209189 0.000000 0.201E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.026623 GB ] [ VIRT MEM : 33.548740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13581.872686 s ] [ CPU TIME: 966907.811077 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.144894 GB ] [ VIRT MEM : 32.387596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13581.980190 s ] [ CPU TIME: 966914.623439 s ] <<<<< .. + +* Energy of state 1 -154.1569723201095 +* S^2 of state 1 0.2161499952208044E-09 +* Energy of state 2 -154.1203209188576 +* S^2 of state 2 0.2118353768977596E-10 +* Saved determinants 1038197 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.405229 0.7116280 + # Total weight 2.911432 0.7116280 + +.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13607.677075 s ] [ CPU TIME: 967278.539487 s ] <<<<< .. + +* Number of generators 1025538 + +.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13607.679620 s ] [ CPU TIME: 967278.722873 s ] <<<<< .. + +* Number of selectors 1025538 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 +* PT2 Energy denominator -154.1569723201095 +* PT2 Energy denominator -154.1203209188576 + +.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13608.853688 s ] [ CPU TIME: 967334.583076 s ] <<<<< .. + +* Number of generators 780045 + +.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13608.855777 s ] [ CPU TIME: 967334.733791 s ] <<<<< .. + +* Number of selectors 780045 +* Number of comb teeth 100 +* pt2_n_tasks_max 79 +* Number of tasks 1345459 +* Number of fragmented tasks 63419 +* Number of threads for PT2 72 +* Memory (Gb) 25.10967027824372 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3335982284 0.117E-02 1.0508018730 0.0353528706 2247.6341 + 4 -154.3324590602 0.151E-02 1.0483506853 0.0350319787 2501.2551 + 5 -154.3326158839 0.116E-02 1.0475537273 0.0350728522 2617.9351 + 6 -154.3327828608 0.961E-03 1.0461831274 0.0351649064 2977.4210 + 8 -154.3328598216 0.735E-03 1.0494653344 0.0351053454 3203.9582 + 9 -154.3327078106 0.664E-03 1.0486429466 0.0350899357 3781.9232 + 12 -154.3322002945 0.650E-03 1.0439533006 0.0350290548 3806.3562 + 13 -154.3322679430 0.601E-03 1.0447617435 0.0350239516 3930.8891 + 14 -154.3325566312 0.608E-03 1.0462977007 0.0350887192 4298.4793 + 18 -154.3327083839 0.568E-03 1.0462123421 0.0351452019 4545.0082 + 19 -154.3329447050 0.588E-03 1.0476445753 0.0351905348 4742.1348 + 20 -154.3331128176 0.592E-03 1.0477944418 0.0352425318 4981.9235 + 22 -154.3328827306 0.566E-03 1.0461671794 0.0352020253 5482.6452 + 28 -154.3331291793 0.507E-03 1.0476684562 0.0352428285 5756.0281 + 29 -154.3331966077 0.494E-03 1.0480872983 0.0352547766 5923.6927 + 30 -154.3333425362 0.499E-03 1.0487429303 0.0352904925 6171.6912 + 32 -154.3333321630 0.471E-03 1.0490223192 0.0352788220 6709.9722 + 36 -154.3332655518 0.458E-03 1.0490639058 0.0352488600 6834.3563 + 39 -154.3333480961 0.425E-03 1.0492703699 0.0352700150 7261.7630 + 40 -154.3334787600 0.435E-03 1.0507857251 0.0352843395 7329.2761 + 43 -154.3334190721 0.403E-03 1.0501824123 0.0352772595 7423.0392 + 45 -154.3333577325 0.387E-03 1.0493677350 0.0352760714 8406.8861 + 51 -154.3335409000 0.369E-03 1.0502438046 0.0353178563 8718.2491 + 58 -154.3332829503 0.334E-03 1.0487411525 0.0352643407 8820.7091 + 59 -154.3332825557 0.328E-03 1.0485328406 0.0352681948 8825.4480 + 60 -154.3332895120 0.323E-03 1.0484890792 0.0352713476 9576.7400 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23191.783159 s ] [ CPU TIME: 1654459.690858 s ] <<<<< .. + +* Number of generators 247047 + +.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23191.784017 s ] [ CPU TIME: 1654459.752327 s ] <<<<< .. + +* Number of selectors 247047 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 427823 +* Number of fragmented tasks 36869 +* Number of threads for PT2 72 +* Memory (Gb) 25.08124771598726 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2847383823 0.258E-02 0.9975992299 0.0321420874 848.8712 + 6 -154.2834137546 0.119E-02 0.9902512546 0.0319230886 982.3155 + 8 -154.2830757586 0.106E-02 0.9888827884 0.0318529098 1025.8241 + 9 -154.2830782888 0.927E-03 0.9884487750 0.0318662620 1240.2137 + 11 -154.2835145362 0.811E-03 0.9918920463 0.0319271799 1250.1481 + 12 -154.2834144190 0.746E-03 0.9921867683 0.0318899125 1353.6731 + 14 -154.2834866156 0.687E-03 0.9928251133 0.0318987989 1545.2599 + 15 -154.2834362624 0.641E-03 0.9933577149 0.0318683504 1936.1430 + 19 -154.2833466678 0.535E-03 0.9925254475 0.0318814821 2014.4825 + 24 -154.2835422818 0.495E-03 0.9940565416 0.0319319175 2072.2321 + 27 -154.2837876437 0.495E-03 0.9950205789 0.0319936097 2635.1781 + 31 -154.2842949833 0.444E-03 0.9985611135 0.0320655795 2684.5155 + 35 -154.2842905683 0.377E-03 0.9989425529 0.0320502744 2698.6892 + 36 -154.2843214597 0.368E-03 0.9991730859 0.0320544762 2735.4781 + 38 -154.2842466949 0.353E-03 0.9984466949 0.0320480753 2775.1452 + 39 -154.2843277011 0.353E-03 0.9989983625 0.0320612809 2987.0982 + 41 -154.2844811746 0.356E-03 1.0006451538 0.0320736766 3073.1461 + 42 -154.2845949325 0.366E-03 1.0016725302 0.0320873542 3428.2891 + 45 -154.2846419281 0.355E-03 1.0023978012 0.0320842177 3537.7925 + 49 -154.2846728180 0.336E-03 1.0034420582 0.0320739688 3652.5251 + 56 -154.2845640639 0.325E-03 1.0021246359 0.0320699162 3660.5372 + 57 -154.2845280803 0.321E-03 1.0018801384 0.0320648331 3662.3622 + 58 -154.2844968569 0.304E-03 1.0014204001 0.0320683802 3760.4423 + 60 -154.2846017942 0.303E-03 1.0020890648 0.0320863911 3843.5861 +========== ================= =========== =============== =============== ================= + n_d = 1468232 + Using pt2-matching weight in selection + # PT2 weight 1.405229 0.7116280 + # Total weight 2.911432 0.7116280 + +.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27079.958864 s ] [ CPU TIME: 1932941.475177 s ] <<<<< .. + +* Number of generators 1025538 + +.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27079.961386 s ] [ CPU TIME: 1932941.658128 s ] <<<<< .. + +* Number of selectors 1025538 +* Number of comb teeth 100 +* pt2_n_tasks_max 103 + Using pt2-matching weight in selection + # PT2 weight 1.554301 0.6433759 + # Total weight 3.220289 0.6433759 +* Correlation ratio 0.7524590016342046 + +Summary at N_det = 1038197 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15697232 -154.12032092 +# Excit. (au) 0.00000000 0.03665140 +# Excit. (eV) 0.00000000 0.99733582 +# PT2 -0.17624958 0.00030295 -0.16428088 0.00030304 +# rPT2 -0.17024948 0.00029264 -0.15917357 0.00029362 +# +# E+PT2 -154.33322190 0.00030295 -154.28460179 0.00030304 +# E+rPT2 -154.32722180 0.00029264 -154.27949449 0.00029362 +# Excit. (au) 0.00000000 0.00042844 0.04862010 0.00042850 +# Excit. (eV) 0.00000000 0.01165844 1.32302089 0.01166020 +# ============ ============================= ============================= + + N_det = 1038197 + N_states = 2 + N_sop = 115330 + + * State 1 + < S^2 > = 2.161499952208044E-010 + E = -154.156972320110 + Variance = 1.04889797289070 + PT norm = 0.187731116903237 + PT2 = -0.176249576449719 + rPT2 = -0.170249478792424 + E+PT2 = -154.333221896559 +/- 3.029525342605477E-004 + E+rPT2 = -154.327221798902 +/- 2.926390638528232E-004 + + * State 2 + < S^2 > = 2.118353768977596E-011 + E = -154.120320918858 + Variance = 1.00208906476470 + PT norm = 0.179126745840486 + PT2 = -0.164280875300540 + rPT2 = -0.159173569888238 + E+PT2 = -154.284601794158 +/- 3.030439614195758E-004 + E+rPT2 = -154.279494488746 +/- 2.936226696137455E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.665140125193034E-002 0.997335816926009 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.862010240110901E-002 1.32302089117759 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.772731015611953E-002 1.29872676728090 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.347451055342 + Vee = 148.886987637884 + Vecp = 0.000000000000000E+000 + T = 153.853671490304 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.551183829917 + Vee = 149.093175080665 + Vecp = 0.000000000000000E+000 + T = 153.887868223350 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2359 -154.35870192 + -0.3006 -154.35995285 + -0.3605 -154.35994953 + -0.4113 -154.36141585 + -0.4638 -154.36441509 + -0.5594 -154.37916417 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2141 -154.30758827 0.05111365 1.39087385 + -0.2841 -154.30954068 0.05041217 1.37178545 + -0.3545 -154.31015229 0.04979724 1.35505258 + -0.4190 -154.31104443 0.05037142 1.37067666 + -0.4734 -154.31196147 0.05245362 1.42733617 + -0.5490 -154.31845214 0.06071203 1.65205918 + =========== =================== =================== =================== + +* Number of unique beta determinants 291953 +* Number of unique alpha determinants 291953 + +.. >>>>> [ RES MEM : 34.944633 GB ] [ VIRT MEM : 39.878590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27683.318551 s ] [ CPU TIME: 1974555.274309 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2102336 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.120573081076145 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1134297188 0.002086 0.140E-01 -153.8953076217 0.117310 0.232E+00 + 2 -154.1868020607 0.001258 0.185E-01 -154.1616732493 0.000028 0.922E-03 + 3 -154.2039609383 0.000265 0.871E-03 -154.1625148783 0.000004 0.792E-04 + 4 -154.2052365655 0.000041 0.705E-04 -154.1626060731 0.000000 0.312E-05 + 5 -154.2053602649 0.000015 0.672E-05 -154.1626109760 0.000000 0.120E-06 + 6 -154.2053738714 0.000012 0.715E-06 -154.1626112053 0.000000 0.561E-08 + 7 -154.2053750035 0.000007 0.571E-06 -154.1626112162 0.000000 0.303E-09 + 8 -154.2053753017 0.000000 0.683E-07 -154.1626112167 0.000000 0.156E-10 + 9 -154.2053754093 0.000000 0.617E-08 -154.1626112168 0.000000 0.823E-12 + 10 -154.2053754200 0.000000 0.510E-09 -154.1626112168 0.000000 0.495E-13 + 11 -154.2053754212 0.000000 0.561E-10 -154.1626112168 0.000000 0.259E-14 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.109169 GB ] [ VIRT MEM : 42.317257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34272.819095 s ] [ CPU TIME: 2429007.548797 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.041756 GB ] [ VIRT MEM : 39.967148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34273.102117 s ] [ CPU TIME: 2429014.898520 s ] <<<<< .. + +* Energy of state 1 -154.2053754212286 +* S^2 of state 1 0.2405270928272239E-09 +* Energy of state 2 -154.1626112167532 +* S^2 of state 2 0.3868369087124923E-11 +* Saved determinants 2102336 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.554301 0.6433759 + # Total weight 3.231163 0.6433759 + +.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34325.123598 s ] [ CPU TIME: 2429692.042992 s ] <<<<< .. + +* Number of generators 2078897 + +.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34325.128686 s ] [ CPU TIME: 2429692.408981 s ] <<<<< .. + +* Number of selectors 2078897 +* Number of comb teeth 100 +* pt2_n_tasks_max 208 +* PT2 Energy denominator -154.2053754212286 +* PT2 Energy denominator -154.1626112167532 + +.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34327.728497 s ] [ CPU TIME: 2429792.505687 s ] <<<<< .. + +* Number of generators 1646446 + +.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34327.732268 s ] [ CPU TIME: 2429792.509394 s ] <<<<< .. + +* Number of selectors 1646446 +* Number of comb teeth 100 +* pt2_n_tasks_max 165 +* Number of tasks 2949605 +* Number of fragmented tasks 90470 +* Number of threads for PT2 72 +* Memory (Gb) 50.76649508036673 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3388831415 0.253E-02 0.8434469414 0.0248450727 3236.0577 + 4 -154.3384975528 0.172E-02 0.8364495525 0.0248758502 3724.3789 + 5 -154.3378473616 0.149E-02 0.8356573194 0.0246872425 4518.6238 + 6 -154.3371816834 0.139E-02 0.8291721416 0.0246111760 4581.6894 + 7 -154.3377219246 0.129E-02 0.8313819181 0.0247570941 5382.9607 + 8 -154.3378623721 0.111E-02 0.8344538940 0.0247424680 5537.6467 + 9 -154.3380363675 0.940E-03 0.8366066768 0.0247385843 6768.3766 + 14 -154.3381703690 0.604E-03 0.8370766128 0.0247817405 7130.7387 + 17 -154.3385859105 0.550E-03 0.8400530699 0.0248604572 8019.5096 + 19 -154.3385544493 0.519E-03 0.8406220727 0.0248272644 8668.0377 + 22 -154.3385377188 0.514E-03 0.8403614492 0.0248294272 9313.2784 + 23 -154.3384588956 0.498E-03 0.8406225912 0.0247959304 9972.1537 + 27 -154.3386914254 0.446E-03 0.8416907934 0.0248525623 10154.2638 + 28 -154.3387470008 0.433E-03 0.8418347352 0.0248670523 11975.6646 + 33 -154.3389492071 0.396E-03 0.8426086337 0.0249043587 12399.8147 + 40 -154.3389474239 0.358E-03 0.8415390661 0.0249239804 12550.6807 + 41 -154.3389306246 0.350E-03 0.8414886352 0.0249199959 12721.4873 + 42 -154.3388695109 0.347E-03 0.8411940784 0.0249072815 13762.3087 + 47 -154.3388141156 0.301E-03 0.8412103269 0.0248840656 13867.8117 + 48 -154.3388358630 0.296E-03 0.8412979816 0.0248901801 14396.3578 + 52 -154.3387144231 0.292E-03 0.8406947336 0.0248640631 15641.1167 + 61 -154.3387054776 0.280E-03 0.8407444069 0.0248598640 15699.3727 + 62 -154.3387114646 0.275E-03 0.8408543070 0.0248603438 16070.7696 + 63 -154.3387526417 0.274E-03 0.8410693396 0.0248685930 16265.8381 + 67 -154.3387200770 0.266E-03 0.8410938611 0.0248585673 16442.7907 + 68 -154.3387066510 0.262E-03 0.8411210413 0.0248533273 16452.8217 + 69 -154.3386467885 0.265E-03 0.8408326385 0.0248408311 16612.9085 + 71 -154.3386234837 0.239E-03 0.8408913074 0.0248277504 17250.0649 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51590.775953 s ] [ CPU TIME: 3667811.352904 s ] <<<<< .. + +* Number of generators 436179 + +.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51590.777236 s ] [ CPU TIME: 3667811.445744 s ] <<<<< .. + +* Number of selectors 436179 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* Number of tasks 764040 +* Number of fragmented tasks 50053 +* Number of threads for PT2 72 +* Memory (Gb) 50.70201867569238 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2854350487 0.120E-02 0.7841152841 0.0225395346 1605.3305 + 4 -154.2872039515 0.210E-02 0.8005193575 0.0227566103 1796.5124 + 6 -154.2881682393 0.166E-02 0.8125414112 0.0227742806 1933.9896 + 11 -154.2881845390 0.106E-02 0.8124438902 0.0227912437 2045.7242 + 12 -154.2880967767 0.969E-03 0.8113348582 0.0227938802 2350.7717 + 17 -154.2882416094 0.658E-03 0.8124160387 0.0228208600 2404.3835 + 18 -154.2882741396 0.621E-03 0.8130003468 0.0228140730 2661.0115 + 19 -154.2883045927 0.588E-03 0.8129632612 0.0228235189 3443.9483 + 28 -154.2884855441 0.455E-03 0.8134823058 0.0228673360 3614.1948 + 29 -154.2883778015 0.452E-03 0.8128694818 0.0228477356 3663.4005 + 30 -154.2885109834 0.457E-03 0.8136801771 0.0228686603 3713.9055 + 31 -154.2883547600 0.469E-03 0.8126634778 0.0228405825 3780.2065 + 32 -154.2883235272 0.466E-03 0.8126285614 0.0228392857 3876.4745 + 33 -154.2882565757 0.457E-03 0.8119001376 0.0228340149 4209.5905 + 37 -154.2881260104 0.416E-03 0.8108824703 0.0228264056 4245.9267 + 38 -154.2880608651 0.410E-03 0.8103102390 0.0228189274 4403.1994 + 39 -154.2880077033 0.403E-03 0.8099816093 0.0228093677 4522.0486 + 40 -154.2881347736 0.369E-03 0.8106588656 0.0228350547 4762.1134 + 42 -154.2882171938 0.358E-03 0.8114417764 0.0228395046 4992.1765 + 43 -154.2881985365 0.350E-03 0.8115776496 0.0228312797 5021.5955 + 44 -154.2882443700 0.345E-03 0.8117981342 0.0228408306 5091.9165 + 47 -154.2882085821 0.327E-03 0.8113796460 0.0228418115 5118.0037 + 48 -154.2882286883 0.300E-03 0.8116535635 0.0228437567 5260.2805 + 51 -154.2882286474 0.296E-03 0.8120333649 0.0228355417 5326.0415 + 52 -154.2881843719 0.294E-03 0.8116565047 0.0228286507 5522.5325 + 53 -154.2881542292 0.290E-03 0.8111787573 0.0228292114 5702.9155 + 55 -154.2882308250 0.290E-03 0.8117268423 0.0228388908 5731.1995 + 56 -154.2882344173 0.285E-03 0.8117240163 0.0228394252 5751.9364 + 58 -154.2881966110 0.277E-03 0.8116157422 0.0228293325 5949.2126 + 61 -154.2882818597 0.270E-03 0.8122381989 0.0228438488 5984.9337 + 63 -154.2882885980 0.268E-03 0.8120559044 0.0228501837 6082.9375 + 64 -154.2882764468 0.264E-03 0.8122505256 0.0228438951 6113.4919 + 65 -154.2882118172 0.268E-03 0.8116168859 0.0228362472 6154.4985 + 67 -154.2882539178 0.262E-03 0.8119758119 0.0228424171 6168.1995 + 69 -154.2882339443 0.247E-03 0.8118150235 0.0228423780 6232.9123 + 70 -154.2882328573 0.244E-03 0.8117645913 0.0228419121 6235.8075 + 71 -154.2882535574 0.241E-03 0.8119198216 0.0228445389 6457.1240 +========== ================= =========== =============== =============== ================= + n_d = 2973152 + Using pt2-matching weight in selection + # PT2 weight 1.554301 0.6433759 + # Total weight 3.231163 0.6433759 + +.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58058.092943 s ] [ CPU TIME: 4131428.216860 s ] <<<<< .. + +* Number of generators 2078897 + +.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58058.110028 s ] [ CPU TIME: 4131429.427374 s ] <<<<< .. + +* Number of selectors 2078897 +* Number of comb teeth 100 +* pt2_n_tasks_max 208 + Using pt2-matching weight in selection + # PT2 weight 1.555526 0.6428695 + # Total weight 3.233708 0.6428695 +* Correlation ratio 0.8132014164722615 + +Summary at N_det = 2102336 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20537542 -154.16261122 +# Excit. (au) 0.00000000 0.04276420 +# Excit. (eV) 0.00000000 1.16367373 +# PT2 -0.13322221 0.00023392 -0.12562318 0.00023635 +# rPT2 -0.12999532 0.00022826 -0.12281866 0.00023108 +# +# E+PT2 -154.33859763 0.00023392 -154.28823439 0.00023635 +# E+rPT2 -154.33537074 0.00022826 -154.28542987 0.00023108 +# Excit. (au) 0.00000000 0.00033082 0.05036324 0.00033254 +# Excit. (eV) 0.00000000 0.00900205 1.37045411 0.00904888 +# ============ ============================= ============================= + + N_det = 2102336 + N_states = 2 + N_sop = 215569 + + * State 1 + < S^2 > = 2.405270928272239E-010 + E = -154.205375421229 + Variance = 0.840786248855804 + PT norm = 0.157553624433959 + PT2 = -0.133222211558030 + rPT2 = -0.129995318961724 + E+PT2 = -154.338597632787 +/- 2.339243812151000E-004 + E+rPT2 = -154.335370740190 +/- 2.282582926176314E-004 + + * State 2 + < S^2 > = 3.868369087124923E-012 + E = -154.162611216753 + Variance = 0.812065965871974 + PT norm = 0.151111293191146 + PT2 = -0.125623175713681 + rPT2 = -0.122818657970176 + E+PT2 = -154.288234392467 +/- 2.363519879582760E-004 + E+rPT2 = -154.285429874723 +/- 2.310754668054235E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.276420447538953E-002 1.16367373002982 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.036324031973866E-002 1.37045410848192 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.994086546693666E-002 1.35896069883101 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.456501021498 + Vee = 148.887041057243 + Vecp = 0.000000000000000E+000 + T = 153.914264935982 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.637991478674 + Vee = 149.085466311555 + Vecp = 0.000000000000000E+000 + T = 153.940094343322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1702 -154.36168663 + -0.2359 -154.36001231 + -0.3006 -154.36032473 + -0.3605 -154.36023585 + -0.4113 -154.36114763 + -0.4638 -154.36320778 + -0.5594 -154.37380027 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1592 -154.30548153 0.05620511 1.52941941 + -0.2141 -154.30662631 0.05338600 1.45270752 + -0.2841 -154.30822651 0.05209822 1.41766539 + -0.3545 -154.30899276 0.05124309 1.39439608 + -0.4190 -154.30983455 0.05131308 1.39630063 + -0.4734 -154.31065568 0.05255211 1.43001626 + -0.5490 -154.31553704 0.05826323 1.58542396 + =========== =================== =================== =================== + +* Number of unique beta determinants 616293 +* Number of unique alpha determinants 616293 + +.. >>>>> [ RES MEM : 34.068844 GB ] [ VIRT MEM : 39.403347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60767.139016 s ] [ CPU TIME: 4315594.297600 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5075544 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.543770782649517 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2053754592 0.000000 0.641E-02 -154.1624840885 0.000334 0.590E-02 + 2 -154.2342126369 0.000001 0.553E-03 -154.1900696225 0.000010 0.149E-03 + 3 -154.2348027102 0.000001 0.640E-04 -154.1902751329 0.000001 0.241E-04 + 4 -154.2350354157 0.000001 0.397E-04 -154.1903003184 0.000000 0.261E-05 + 5 -154.2350859146 0.000001 0.107E-05 -154.1903045532 0.000000 0.387E-06 + 6 -154.2350886796 0.000000 0.102E-06 -154.1903051895 0.000000 0.199E-07 + 7 -154.2350889006 0.000000 0.736E-08 -154.1903052334 0.000000 0.101E-08 + 8 -154.2350889183 0.000000 0.884E-09 -154.1903052356 0.000000 0.465E-10 + 9 -154.2350889202 0.000000 0.117E-09 -154.1903052357 0.000000 0.254E-11 + 10 -154.2350889205 0.000000 0.141E-10 -154.1903052357 0.000000 0.166E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 38.515236 GB ] [ VIRT MEM : 44.751251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87958.996061 s ] [ CPU TIME: 6165526.107338 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.599274 GB ] [ VIRT MEM : 38.927017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87959.572635 s ] [ CPU TIME: 6165532.640349 s ] <<<<< .. + +* Energy of state 1 -154.2350889205177 +* S^2 of state 1 0.8002553071623889E-10 +* Energy of state 2 -154.1903052356662 +* S^2 of state 2 0.9818471359122583E-11 +* Saved determinants 5075544 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.555526 0.6428695 + # Total weight 3.288428 0.6428695 + +.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88091.136122 s ] [ CPU TIME: 6167123.153762 s ] <<<<< .. + +* Number of generators 5013345 + +.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88091.147277 s ] [ CPU TIME: 6167123.944476 s ] <<<<< .. + +* Number of selectors 5013345 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2350889205177 +* PT2 Energy denominator -154.1903052356662 + +.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88097.532186 s ] [ CPU TIME: 6167338.847387 s ] <<<<< .. + +* Number of generators 4194142 + +.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88097.541115 s ] [ CPU TIME: 6167338.856241 s ] <<<<< .. + +* Number of selectors 4194142 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7072104 +* Number of fragmented tasks 114424 +* Number of threads for PT2 72 +* Memory (Gb) 122.4572101546079 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3453121483 0.393E-03 0.7265716688 0.0193338907 8887.7854 + 6 -154.3445809606 0.958E-03 0.7211429636 0.0191843112 10500.7323 + 8 -154.3451971985 0.106E-02 0.7242759567 0.0193240395 11741.1058 + 9 -154.3452647428 0.929E-03 0.7246912058 0.0193238902 12725.1901 + 12 -154.3453335887 0.684E-03 0.7247797377 0.0193427860 12939.7639 + 13 -154.3453685131 0.629E-03 0.7246652795 0.0193509648 13161.3772 + 14 -154.3452478467 0.594E-03 0.7241938777 0.0193361904 14490.6482 + 15 -154.3453868178 0.531E-03 0.7246774201 0.0193698599 14553.1683 + 18 -154.3456158316 0.474E-03 0.7271231524 0.0193888491 16515.6293 + 20 -154.3457034498 0.442E-03 0.7271061218 0.0194203633 16529.7052 + 21 -154.3457557448 0.424E-03 0.7279364226 0.0194184678 16657.6455 + 22 -154.3458440079 0.414E-03 0.7295754483 0.0194182984 19372.1357 + 25 -154.3458467522 0.539E-03 0.7306253344 0.0194064772 20210.1133 + 27 -154.3458657873 0.500E-03 0.7321879814 0.0193789863 20580.1085 + 30 -154.3459623202 0.481E-03 0.7320634410 0.0194149812 22295.1292 + 32 -154.3459623920 0.449E-03 0.7322876385 0.0194083331 23731.2581 + 37 -154.3461714026 0.429E-03 0.7339430932 0.0194425359 23967.4902 + 38 -154.3462203462 0.429E-03 0.7350834671 0.0194374280 24209.5692 + 39 -154.3461016765 0.435E-03 0.7341956007 0.0194208625 25695.8173 + 40 -154.3460971159 0.424E-03 0.7341932897 0.0194208446 26437.0554 + 42 -154.3460831714 0.407E-03 0.7337618883 0.0194240440 27700.8311 + 47 -154.3460524927 0.365E-03 0.7343513953 0.0194044027 28403.0812 + 48 -154.3460672255 0.330E-03 0.7348768113 0.0193918967 29944.4931 + 50 -154.3460800935 0.330E-03 0.7348659511 0.0193953896 31486.5180 + 58 -154.3459309162 0.305E-03 0.7342982399 0.0193701696 31989.4191 + 60 -154.3459717106 0.303E-03 0.7340868171 0.0193887095 32235.3143 + 61 -154.3459628957 0.298E-03 0.7341328235 0.0193878604 34057.2104 + 67 -154.3460555218 0.276E-03 0.7350179088 0.0193951651 34444.2174 + 73 -154.3460738473 0.259E-03 0.7351811880 0.0194012543 35160.2513 + 74 -154.3461300455 0.261E-03 0.7355573894 0.0194122065 35647.9283 + 75 -154.3461495342 0.259E-03 0.7356423227 0.0194164414 35986.4761 + 76 -154.3461057223 0.259E-03 0.7353980349 0.0194082787 36013.5202 + 77 -154.3460699866 0.258E-03 0.7351179427 0.0194023207 37080.2103 + 81 -154.3459105950 0.264E-03 0.7337027396 0.0193789266 38683.6741 + 85 -154.3458964386 0.265E-03 0.7337392691 0.0193751426 38733.7536 + 86 -154.3458809695 0.262E-03 0.7336173005 0.0193718827 41175.2621 + 89 -154.3458603890 0.263E-03 0.7334986882 0.0193666453 41421.7043 + 97 -154.3457509319 0.246E-03 0.7327677522 0.0193474070 42016.9566 + 100 -154.3457011246 0.246E-03 0.7322768091 0.0193427700 42331.3644 + 101 -154.3456640684 0.247E-03 0.7320860215 0.0193360330 42676.4586 + 103 -154.3457765035 0.233E-03 0.7326742473 0.0193583197 44880.1334 + 109 -154.3457586709 0.224E-03 0.7323498530 0.0193572430 44920.6132 + 111 -154.3457634671 0.223E-03 0.7323648378 0.0193579029 45225.1621 + 112 -154.3457589687 0.221E-03 0.7322180261 0.0193581430 45958.1092 + 113 -154.3457618706 0.219E-03 0.7322178894 0.0193591241 46007.8236 + 114 -154.3457713537 0.217E-03 0.7321449749 0.0193636695 47191.4354 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135322.871071 s ] [ CPU TIME: 9553153.239133 s ] <<<<< .. + +* Number of generators 828875 + +.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135322.873028 s ] [ CPU TIME: 9553153.241030 s ] <<<<< .. + +* Number of selectors 828875 +* Number of comb teeth 100 +* pt2_n_tasks_max 83 +* Number of tasks 1482261 +* Number of fragmented tasks 60833 +* Number of threads for PT2 70 +* Memory (Gb) 118.9491441668943 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2936953896 0.293E-02 0.6995588558 0.0175797721 2530.7220 + 6 -154.2930254495 0.157E-02 0.6977484664 0.0174323528 2738.9984 + 7 -154.2927817812 0.134E-02 0.6956666993 0.0173870040 2765.4090 + 8 -154.2922334949 0.128E-02 0.6899400833 0.0173555855 3338.5301 + 10 -154.2930307834 0.118E-02 0.6944776653 0.0175334214 3344.8128 + 11 -154.2928049387 0.109E-02 0.6925902999 0.0174983827 3482.3220 + 12 -154.2925624380 0.102E-02 0.6914967703 0.0174439129 3629.1910 + 13 -154.2924332499 0.948E-03 0.6903918085 0.0174159641 3722.2451 + 14 -154.2922708058 0.892E-03 0.6895438203 0.0173876058 3985.1292 + 15 -154.2922955032 0.830E-03 0.6903195858 0.0173868175 4429.7619 + 19 -154.2920118315 0.723E-03 0.6870639263 0.0173605618 4821.8954 + 22 -154.2919484674 0.612E-03 0.6869737126 0.0173312416 5036.4266 + 23 -154.2917138142 0.631E-03 0.6853049073 0.0172971244 5076.2212 + 24 -154.2917926911 0.609E-03 0.6860690643 0.0173021636 5625.6032 + 27 -154.2914616517 0.576E-03 0.6825161791 0.0172703130 5989.7360 + 29 -154.2913502838 0.542E-03 0.6817251638 0.0172630343 6157.6030 + 30 -154.2914778263 0.539E-03 0.6824890882 0.0172893063 6415.3201 + 31 -154.2915021151 0.522E-03 0.6828918200 0.0172900340 6530.7049 + 32 -154.2915979845 0.514E-03 0.6841551510 0.0172952110 7950.2872 + 41 -154.2914527751 0.486E-03 0.6820523416 0.0172851624 8159.3073 + 42 -154.2915063994 0.457E-03 0.6824076685 0.0172991663 8254.6428 + 43 -154.2915597220 0.449E-03 0.6832630366 0.0172982944 9468.0800 + 51 -154.2914560090 0.424E-03 0.6819885753 0.0172963019 10901.2384 + 65 -154.2915657156 0.350E-03 0.6843521344 0.0172857721 11002.9773 + 69 -154.2917772184 0.382E-03 0.6858850656 0.0173174772 11899.8400 + 71 -154.2916963148 0.376E-03 0.6853537330 0.0173040953 12231.8476 + 80 -154.2917350941 0.333E-03 0.6853784816 0.0173215863 12306.5661 + 81 -154.2917577337 0.330E-03 0.6856745743 0.0173246121 12321.6584 + 82 -154.2917441298 0.326E-03 0.6856012064 0.0173210385 12653.1932 + 83 -154.2918383618 0.336E-03 0.6863625017 0.0173331522 12975.4473 + 86 -154.2918732843 0.328E-03 0.6865433266 0.0173385485 13238.9643 + 89 -154.2918601512 0.318E-03 0.6864208294 0.0173390661 13470.2132 + 92 -154.2917824834 0.295E-03 0.6860909662 0.0173204960 13843.9200 + 93 -154.2918200289 0.294E-03 0.6863685260 0.0173272487 15029.2035 + 111 -154.2919478412 0.254E-03 0.6869192663 0.0173528171 15176.1278 + 113 -154.2919484244 0.250E-03 0.6868425310 0.0173554822 15363.8512 + 114 -154.2919418823 0.248E-03 0.6868140487 0.0173539822 15722.1970 + 115 -154.2919513268 0.246E-03 0.6868236859 0.0173580627 15954.2693 + 120 -154.2920284118 0.242E-03 0.6873707229 0.0173690916 17292.6902 + 135 -154.2919577165 0.216E-03 0.6868888707 0.0173561428 17306.2688 + 136 -154.2919538605 0.214E-03 0.6868919891 0.0173550427 17527.5534 + 137 -154.2919411146 0.213E-03 0.6868544935 0.0173525206 17706.0382 + 138 -154.2919286752 0.212E-03 0.6866949448 0.0173524992 18279.4040 + 143 -154.2919091655 0.208E-03 0.6865722650 0.0173485917 18304.3980 + 147 -154.2917862922 0.193E-03 0.6854566964 0.0173357426 18311.7402 + 148 -154.2917696279 0.192E-03 0.6852979990 0.0173341572 18317.3708 + 149 -154.2917671892 0.191E-03 0.6852036255 0.0173353368 18523.7181 +========== ================= =========== =============== =============== ================= + n_d = 7177903 + Using pt2-matching weight in selection + # PT2 weight 1.555526 0.6428695 + # Total weight 3.288428 0.6428695 + +.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153901.285766 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5013345 + +.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153901.296737 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5013345 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.518830 0.6584015 + # Total weight 3.210852 0.6584015 +* Correlation ratio 0.8458228611213755 + +Summary at N_det = 5075544 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.23508892 -154.19030524 +# Excit. (au) 0.00000000 0.04478368 +# Excit. (eV) 0.00000000 1.21862661 +# PT2 -0.11067357 0.00021713 -0.10145295 0.00018981 +# rPT2 -0.10857180 0.00021301 -0.09972426 0.00018657 +# +# E+PT2 -154.34576249 0.00021713 -154.29175818 0.00018981 +# E+rPT2 -154.34366072 0.00021301 -154.29002949 0.00018657 +# Excit. (au) 0.00000000 0.00030707 0.05400431 0.00028840 +# Excit. (eV) 0.00000000 0.00835593 1.46953268 0.00784775 +# ============ ============================= ============================= + + N_det = 5075544 + N_states = 2 + N_sop = 450290 + + * State 1 + < S^2 > = 8.002553071623889E-011 + E = -154.235088920518 + Variance = 0.732178940435290 + PT norm = 0.139134367360956 + PT2 = -0.110673572779700 + rPT2 = -0.108571799477070 + E+PT2 = -154.345762493297 +/- 2.171346575470864E-004 + E+rPT2 = -154.343660719995 +/- 2.130111092162056E-004 + + * State 2 + < S^2 > = 9.818471359122583E-012 + E = -154.190305235666 + Variance = 0.685132599250169 + PT norm = 0.131661400823412 + PT2 = -0.101452948419610 + rPT2 = -9.972425592057174E-002 + E+PT2 = -154.291758184086 +/- 1.898071953494661E-004 + E+rPT2 = -154.290029491587 +/- 1.865730037367495E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.478368485152373E-002 1.21862661155415 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.400430921161421E-002 1.46953267829708 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.363122840802248E-002 1.45938062857129 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.664329189502 + Vee = 148.998905257707 + Vecp = 0.000000000000000E+000 + T = 153.980515404232 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.696352213844 + Vee = 149.079051701063 + Vecp = 0.000000000000000E+000 + T = 153.977175670070 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1300 -154.38567333 + -0.1702 -154.37061305 + -0.2359 -154.36505288 + -0.3006 -154.36378517 + -0.3605 -154.36302224 + -0.4113 -154.36330537 + -0.4638 -154.36460458 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1228 -154.30989116 0.07578217 2.06213874 + -0.1592 -154.30737384 0.06323921 1.72082734 + -0.2141 -154.30726892 0.05778395 1.57238204 + -0.2841 -154.30819439 0.05559078 1.51270276 + -0.3545 -154.30877045 0.05425179 1.47626706 + -0.4190 -154.30944524 0.05386014 1.46560953 + -0.4734 -154.31012325 0.05448133 1.48251311 + =========== =================== =================== =================== + +* Number of unique beta determinants 1268434 +* Number of unique alpha determinants 1268434 + +.. >>>>> [ RES MEM : 55.340130 GB ] [ VIRT MEM : 62.491653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164470.218217 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12253458 +* Number of threads for diagonalization 72 +* Memory(Gb) 22.03917716071010 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2350889221 0.000000 0.324E-02 -154.1903052366 0.000000 0.209E-02 + 2 -154.2496277298 0.000001 0.538E-03 -154.2003464601 0.000000 0.108E-03 + 3 -154.2501093282 0.000001 0.959E-04 -154.2004941977 0.000000 0.183E-04 + 4 -154.2503845214 0.000001 0.477E-04 -154.2005373228 0.000000 0.566E-05 + 5 -154.2504930950 0.000000 0.296E-05 -154.2005456400 0.000000 0.680E-06 + 6 -154.2505031065 0.000000 0.696E-06 -154.2005464346 0.000000 0.289E-07 + 7 -154.2505045858 0.000000 0.540E-07 -154.2005465012 0.000000 0.210E-08 + 8 -154.2505047250 0.000000 0.774E-08 -154.2005465059 0.000000 0.202E-09 + 9 -154.2505047398 0.000000 0.820E-09 -154.2005465064 0.000000 0.146E-10 + 10 -154.2505047421 0.000000 0.141E-09 -154.2005465064 0.000000 0.103E-11 + 11 -154.2505047424 -0.000000 0.128E-10 -154.2005465064 0.000000 0.704E-13 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.638493 GB ] [ VIRT MEM : 76.435154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281221.572499 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 55.222431 GB ] [ VIRT MEM : 62.374592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281223.152180 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2505047423600 +* S^2 of state 1 -0.2319162051804901E-11 +* Energy of state 2 -154.2005465063895 +* S^2 of state 2 0.1288270091165461E-13 +* Saved determinants 12253458 + Using pt2-matching weight in selection + # PT2 weight 1.518830 0.6584015 + # Total weight 3.282248 0.6584015 + +.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281528.241771 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 12056353 + +.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281528.268108 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 12056353 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2505047423600 +* PT2 Energy denominator -154.2005465063895 + +.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281540.983816 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10648963 + +.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281541.006607 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10648963 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13926754 +* Number of fragmented tasks 133007 +* Number of threads for PT2 28 +* Memory (Gb) 113.0398652367666 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3499946376 0.309E-02 0.6744314435 0.0168052120 17744.3991 + 4 -154.3501228140 0.216E-02 0.6801483529 0.0167173308 20107.8725 + 5 -154.3503940010 0.166E-02 0.6810636118 0.0167766601 21655.6186 + 6 -154.3504218508 0.134E-02 0.6825259171 0.0167437094 23353.2772 + 7 -154.3504986694 0.112E-02 0.6838675147 0.0167432144 25432.0950 + 8 -154.3498445733 0.115E-02 0.6788144425 0.0166410957 27925.9694 + 9 -154.3497937636 0.999E-03 0.6777111370 0.0166578530 29843.1036 + 10 -154.3500732903 0.935E-03 0.6779803346 0.0167353606 31273.6374 + 11 -154.3503300861 0.884E-03 0.6798531943 0.0167794411 32819.0211 + 12 -154.3505817165 0.845E-03 0.6815293661 0.0168168520 33333.1707 + 13 -154.3503684700 0.797E-03 0.6797597737 0.0167898048 33949.7466 + 14 -154.3502723351 0.743E-03 0.6789722601 0.0167725343 35562.2987 + 15 -154.3501872911 0.696E-03 0.6788742420 0.0167410273 37840.3741 + 17 -154.3501945199 0.612E-03 0.6771676344 0.0167769424 38289.1513 + 18 -154.3501139458 0.601E-03 0.6769936546 0.0167599897 40289.7531 + 19 -154.3500152988 0.577E-03 0.6767858361 0.0167330554 41700.4789 + 20 -154.3498553829 0.571E-03 0.6754817675 0.0167081311 42904.2214 + 21 -154.3496532114 0.580E-03 0.6738287075 0.0166812873 44765.9991 + 23 -154.3495680907 0.534E-03 0.6739684768 0.0166563262 45891.3533 + 24 -154.3494335035 0.527E-03 0.6729799357 0.0166341022 47250.9021 + 25 -154.3493533056 0.512E-03 0.6725058428 0.0166230538 49178.5229 + 26 -154.3493848380 0.493E-03 0.6728130895 0.0166308563 49411.6187 + 27 -154.3495347307 0.497E-03 0.6750440849 0.0166418892 51762.8639 + 29 -154.3496287811 0.468E-03 0.6759201265 0.0166496254 54665.1131 + 31 -154.3495013118 0.447E-03 0.6751711557 0.0166242225 55630.6325 + 32 -154.3496413807 0.455E-03 0.6766921793 0.0166408836 57160.7845 + 33 -154.3495634244 0.442E-03 0.6760314366 0.0166283134 58370.8405 + 34 -154.3495283470 0.430E-03 0.6758055946 0.0166218000 59345.2368 + 35 -154.3495116526 0.418E-03 0.6763025281 0.0166105397 60555.3634 + 36 -154.3495702852 0.410E-03 0.6769888905 0.0166151048 61829.6223 + 37 -154.3495805098 0.399E-03 0.6768525107 0.0166192301 62792.6216 + 38 -154.3496908952 0.404E-03 0.6773849094 0.0166412955 64328.2968 + 40 -154.3497117826 0.377E-03 0.6774890703 0.0166501557 64823.2229 + 41 -154.3496491474 0.373E-03 0.6770843816 0.0166394673 66072.3618 + 42 -154.3496734989 0.364E-03 0.6771667896 0.0166434886 67929.7190 + 43 -154.3496753382 0.356E-03 0.6771400623 0.0166409003 69107.7536 + 44 -154.3496630018 0.348E-03 0.6771944790 0.0166395212 71243.4813 + 47 -154.3496002400 0.338E-03 0.6765474261 0.0166311462 74015.3231 + 49 -154.3496041436 0.326E-03 0.6764696416 0.0166329125 74478.4549 + 50 -154.3496478403 0.322E-03 0.6766794876 0.0166405642 75381.0272 + 51 -154.3496693037 0.316E-03 0.6770863724 0.0166412908 77453.7096 + 52 -154.3496962096 0.314E-03 0.6773258772 0.0166450613 78554.4052 + 54 -154.3497231143 0.303E-03 0.6776253096 0.0166449782 79187.3112 + 55 -154.3496824797 0.301E-03 0.6774654212 0.0166366246 79696.5933 + 56 -154.3496744640 0.295E-03 0.6772276179 0.0166388118 80413.9910 + 58 -154.3496130907 0.304E-03 0.6769252410 0.0166239387 82488.7308 + 61 -154.3496658139 0.301E-03 0.6777479578 0.0166259078 83175.9765 + 62 -154.3497691329 0.314E-03 0.6788093948 0.0166383047 84037.1263 + 63 -154.3498241193 0.314E-03 0.6797448900 0.0166396628 85277.3210 + 64 -154.3498437266 0.309E-03 0.6798436447 0.0166415426 85383.4521 + 65 -154.3498696246 0.306E-03 0.6801978818 0.0166431378 86764.5408 + 67 -154.3498603681 0.296E-03 0.6799237236 0.0166449582 87858.3431 + 69 -154.3499272836 0.285E-03 0.6803347781 0.0166555603 88061.0636 + 70 -154.3499361504 0.281E-03 0.6802118098 0.0166595178 88618.1224 + 71 -154.3499148369 0.278E-03 0.6801898841 0.0166556239 89572.6557 + 72 -154.3499201641 0.274E-03 0.6804373115 0.0166517195 90251.8179 + 73 -154.3498955410 0.271E-03 0.6801476763 0.0166489900 90305.3391 + 74 -154.3499141129 0.268E-03 0.6800411679 0.0166571963 91561.6031 + 75 -154.3499005227 0.265E-03 0.6798897760 0.0166569682 91966.5528 + 76 -154.3499215844 0.262E-03 0.6799307719 0.0166622481 93214.7875 + 77 -154.3499106198 0.259E-03 0.6797726347 0.0166626396 94379.0906 + 78 -154.3499457685 0.258E-03 0.6800463934 0.0166674522 95547.9815 + 79 -154.3499241146 0.256E-03 0.6799213648 0.0166636045 95991.7932 + 80 -154.3499492851 0.254E-03 0.6800569221 0.0166675368 96846.1925 + 81 -154.3499222257 0.252E-03 0.6797232300 0.0166649211 96971.0264 + 82 -154.3499548901 0.251E-03 0.6799135293 0.0166701379 98545.9511 + 84 -154.3500767252 0.261E-03 0.6807102989 0.0166912294 ********** + 85 -154.3500502980 0.259E-03 0.6804029441 0.0166895467 ********** + 86 -154.3500422447 0.256E-03 0.6805022634 0.0166862634 ********** + 87 -154.3500546058 0.254E-03 0.6804576001 0.0166898742 ********** + 89 -154.3500307620 0.245E-03 0.6803390746 0.0166794217 ********** + 91 -154.3500549395 0.244E-03 0.6803557603 0.0166852131 ********** + 92 -154.3500356070 0.242E-03 0.6801572231 0.0166834287 ********** + 93 -154.3500566528 0.240E-03 0.6803869937 0.0166844478 ********** + 94 -154.3500930159 0.240E-03 0.6806126712 0.0166902739 ********** + 95 -154.3500383012 0.244E-03 0.6802143160 0.0166816480 ********** + 96 -154.3499975684 0.245E-03 0.6798015492 0.0166770267 ********** + 97 -154.3500171990 0.243E-03 0.6800183271 0.0166789933 ********** + 98 -154.3500167671 0.240E-03 0.6798951251 0.0166809612 ********** + 100 -154.3500388903 0.238E-03 0.6798976216 0.0166865993 ********** + 103 -154.3500270195 0.234E-03 0.6800851015 0.0166822445 ********** + 104 -154.3500081278 0.232E-03 0.6799279758 0.0166794303 ********** + 105 -154.3500130956 0.230E-03 0.6798923802 0.0166810065 ********** + 109 -154.3500190862 0.223E-03 0.6799352404 0.0166820163 ********** + 110 -154.3500109224 0.221E-03 0.6797733825 0.0166823416 ********** + 111 -154.3500349300 0.220E-03 0.6799675814 0.0166856088 ********** + 113 -154.3500035429 0.217E-03 0.6796501112 0.0166828589 ********** + 114 -154.3500234862 0.216E-03 0.6797352535 0.0166871436 ********** + 115 -154.3500149364 0.214E-03 0.6797086521 0.0166845074 ********** + 118 -154.3499991109 0.213E-03 0.6798375919 0.0166787091 ********** + 119 -154.3500105786 0.212E-03 0.6798461823 0.0166810810 ********** + 120 -154.3500137462 0.210E-03 0.6799499637 0.0166807233 ********** + 121 -154.3500016989 0.208E-03 0.6799769979 0.0166763676 ********** + 122 -154.3499969047 0.207E-03 0.6799754717 0.0166751555 ********** + 123 -154.3499971488 0.205E-03 0.6799261356 0.0166752332 ********** + 124 -154.3500180551 0.204E-03 0.6800603465 0.0166789566 ********** + 125 -154.3500237171 0.203E-03 0.6800794207 0.0166796342 ********** + 126 -154.3500918617 0.213E-03 0.6805781851 0.0166900884 ********** + 128 -154.3501354329 0.212E-03 0.6808128031 0.0166985998 ********** + 131 -154.3501453236 0.202E-03 0.6807194519 0.0167030587 ********** + 134 -154.3502020566 0.202E-03 0.6810871786 0.0167124859 ********** + 137 -154.3502255910 0.199E-03 0.6812943494 0.0167153604 ********** + 138 -154.3502135540 0.198E-03 0.6812142340 0.0167129020 ********** + 141 -154.3502574055 0.197E-03 0.6814864327 0.0167197721 ********** +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 416171.315642 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 1435831 + +.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 416171.319115 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 1435831 +* Number of comb teeth 100 +* pt2_n_tasks_max 144 +* Number of tasks 2445917 +* Number of fragmented tasks 64958 +* Number of threads for PT2 28 +* Memory (Gb) 112.5808253488317 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2936587963 0.195E-03 0.6467925819 0.0153319779 3944.4046 + 4 -154.2934550305 0.259E-03 0.6432506599 0.0153981629 5581.9228 + 7 -154.2952498274 0.121E-02 0.6533366846 0.0157151967 6161.1607 + 8 -154.2946067213 0.124E-02 0.6492045642 0.0155876339 6172.7153 + 9 -154.2950988183 0.120E-02 0.6536475712 0.0156597548 7220.1157 + 10 -154.2949613874 0.102E-02 0.6527055908 0.0156482444 8181.9562 + 12 -154.2950580649 0.838E-03 0.6512396335 0.0157178344 9402.9060 + 16 -154.2945849845 0.766E-03 0.6474328557 0.0156467184 9592.4879 + 17 -154.2945176479 0.722E-03 0.6462877610 0.0156441187 9841.2207 + 18 -154.2946156866 0.687E-03 0.6475674522 0.0156454984 10522.9299 + 19 -154.2944987312 0.660E-03 0.6460145686 0.0156425994 10946.5268 + 20 -154.2944770615 0.626E-03 0.6464277452 0.0156225449 10998.3465 + 21 -154.2945215872 0.597E-03 0.6470684709 0.0156238212 11412.1739 + 22 -154.2945323846 0.569E-03 0.6470709309 0.0156242957 11723.7256 + 23 -154.2944861748 0.559E-03 0.6462217963 0.0156297242 12767.7099 + 25 -154.2947770342 0.552E-03 0.6483369422 0.0156766103 12780.8140 + 26 -154.2947286394 0.533E-03 0.6475537439 0.0156736973 13105.0005 + 27 -154.2945429602 0.546E-03 0.6464621122 0.0156362316 13360.6814 + 28 -154.2944540857 0.533E-03 0.6456496437 0.0156233504 13784.1167 + 29 -154.2944317502 0.515E-03 0.6459963416 0.0156091916 14256.0307 + 30 -154.2944621627 0.498E-03 0.6463974493 0.0156083401 14739.6302 + 31 -154.2944556515 0.482E-03 0.6467970637 0.0155995318 15304.5478 + 32 -154.2944071320 0.469E-03 0.6463130889 0.0155910942 15442.9898 + 33 -154.2943459526 0.458E-03 0.6459164423 0.0155822110 15700.7631 + 34 -154.2942131901 0.451E-03 0.6448359457 0.0155590250 16029.5348 + 35 -154.2942546991 0.439E-03 0.6452821998 0.0155638211 17272.2561 + 37 -154.2941381565 0.426E-03 0.6446904281 0.0155493763 18419.0399 + 41 -154.2941165649 0.418E-03 0.6440851986 0.0155552979 18623.4743 + 42 -154.2941406185 0.396E-03 0.6445965262 0.0155479282 18895.5397 + 43 -154.2940888615 0.390E-03 0.6444297367 0.0155357939 19033.3669 + 44 -154.2940482685 0.384E-03 0.6442470592 0.0155262277 19200.9400 + 45 -154.2941009480 0.379E-03 0.6444534502 0.0155344829 19498.5288 + 46 -154.2940509244 0.374E-03 0.6443368403 0.0155225482 19762.4175 + 47 -154.2940025641 0.369E-03 0.6440328551 0.0155144014 20370.1758 + 48 -154.2941805028 0.403E-03 0.6453701629 0.0155384341 21173.1369 + 50 -154.2942959341 0.449E-03 0.6464735437 0.0155434992 21610.5391 + 51 -154.2943634651 0.445E-03 0.6469629430 0.0155539454 22710.5506 + 53 -154.2943776069 0.438E-03 0.6471600442 0.0155510206 23233.1211 + 58 -154.2943287972 0.405E-03 0.6464500207 0.0155508473 23385.7324 + 60 -154.2944379358 0.377E-03 0.6473480420 0.0155706192 23630.8799 + 61 -154.2943931290 0.374E-03 0.6469664738 0.0155647390 23919.0220 + 62 -154.2944291553 0.369E-03 0.6473865454 0.0155677501 25180.2781 + 68 -154.2943498038 0.344E-03 0.6469831821 0.0155517479 25442.0882 + 69 -154.2943892216 0.342E-03 0.6473816000 0.0155546467 26583.5452 + 74 -154.2942492594 0.313E-03 0.6468576204 0.0155212826 27316.2111 + 77 -154.2942841970 0.303E-03 0.6471943674 0.0155241249 28855.9026 + 83 -154.2941915955 0.291E-03 0.6464053465 0.0155134984 28924.1396 + 84 -154.2942116623 0.289E-03 0.6465478921 0.0155161635 29197.2543 + 85 -154.2942091522 0.279E-03 0.6462988766 0.0155209440 29589.2037 + 86 -154.2942205143 0.276E-03 0.6463070521 0.0155237340 30294.3616 + 89 -154.2942252857 0.267E-03 0.6462704135 0.0155260023 31105.1049 + 91 -154.2942476709 0.266E-03 0.6464238741 0.0155289500 31642.6640 + 95 -154.2941905890 0.262E-03 0.6458501109 0.0155220684 31811.9148 + 96 -154.2941614255 0.261E-03 0.6454954248 0.0155201895 32174.0900 + 97 -154.2941687023 0.259E-03 0.6455766353 0.0155200572 32480.6674 + 100 -154.2941920648 0.252E-03 0.6456771416 0.0155243962 32652.3596 + 101 -154.2941716436 0.251E-03 0.6455310720 0.0155216702 32796.2244 + 102 -154.2942261048 0.254E-03 0.6460823760 0.0155272534 32862.3040 + 103 -154.2941455980 0.241E-03 0.6456172951 0.0155114245 33436.3250 + 105 -154.2942356898 0.246E-03 0.6465152433 0.0155227848 33939.0362 + 107 -154.2942438607 0.247E-03 0.6467666434 0.0155215516 34016.3506 + 108 -154.2942252267 0.245E-03 0.6465207524 0.0155205485 34262.9325 + 109 -154.2942472363 0.244E-03 0.6467199975 0.0155221930 34354.0657 + 110 -154.2942346186 0.242E-03 0.6465434862 0.0155215119 35678.8005 + 114 -154.2942039708 0.237E-03 0.6459467306 0.0155242098 36910.3857 + 120 -154.2941842837 0.227E-03 0.6459887250 0.0155168906 38094.4927 + 124 -154.2941579945 0.218E-03 0.6458202421 0.0155138818 38679.1040 + 127 -154.2941396468 0.215E-03 0.6456300632 0.0155112922 40176.7944 + 132 -154.2941570317 0.215E-03 0.6461889649 0.0155054732 40287.4112 + 136 -154.2941720113 0.211E-03 0.6463269618 0.0155083343 40402.6768 + 137 -154.2941532310 0.211E-03 0.6461691130 0.0155054794 40573.5155 + 138 -154.2941373315 0.210E-03 0.6460239025 0.0155036029 40813.1541 + 139 -154.2941609635 0.210E-03 0.6461952322 0.0155067736 41112.5272 + 140 -154.2941762485 0.205E-03 0.6463587847 0.0155076353 41116.6640 + 141 -154.2941928164 0.204E-03 0.6465045427 0.0155095910 41343.3808 + 142 -154.2941891607 0.203E-03 0.6464498597 0.0155092764 41700.6547 + 143 -154.2941814895 0.202E-03 0.6464888223 0.0155067716 42022.2103 + 144 -154.2941809663 0.200E-03 0.6464902311 0.0155064908 42107.1009 + 145 -154.2941908077 0.199E-03 0.6466777019 0.0155057872 42273.4607 + 146 -154.2941859116 0.198E-03 0.6466712392 0.0155056557 42443.9413 + 147 -154.2941636391 0.198E-03 0.6465271527 0.0155015793 42961.4635 + 149 -154.2941346074 0.197E-03 0.6461552355 0.0154998902 43296.9695 + 151 -154.2941219552 0.194E-03 0.6459272505 0.0155001144 43487.8135 + 152 -154.2940950797 0.195E-03 0.6457774669 0.0154951118 43876.7704 + 153 -154.2940946827 0.194E-03 0.6458102790 0.0154950747 44202.2741 + 154 -154.2940525911 0.197E-03 0.6454406706 0.0154901445 44228.9532 + 155 -154.2940306711 0.197E-03 0.6452822794 0.0154862966 44768.4989 + 156 -154.2940348654 0.196E-03 0.6453522889 0.0154859918 45417.4976 + 160 -154.2940698168 0.194E-03 0.6457873554 0.0154886461 45753.2895 + 161 -154.2940565646 0.194E-03 0.6456765099 0.0154866709 45776.5430 + 162 -154.2940505419 0.195E-03 0.6456225946 0.0154855548 45824.6796 + 163 -154.2940646006 0.195E-03 0.6457167388 0.0154873828 46895.4129 + 168 -154.2940351390 0.191E-03 0.6454447218 0.0154847458 48081.1747 + 170 -154.2940555859 0.191E-03 0.6455361038 0.0154898740 48436.9822 + 174 -154.2940766170 0.188E-03 0.6456439647 0.0154944115 48525.1016 + 175 -154.2941011482 0.189E-03 0.6458714187 0.0154977266 48682.9812 + 176 -154.2940975765 0.188E-03 0.6458641266 0.0154966065 48796.7675 + 177 -154.2941346848 0.190E-03 0.6462404632 0.0155002500 49331.8838 + 180 -154.2940916421 0.186E-03 0.6458645920 0.0154946443 49401.3836 + 181 -154.2940802548 0.186E-03 0.6457680948 0.0154937009 49701.5140 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.518830 0.6584015 + # Total weight 3.282248 0.6584015 + +.. >>>>> [ RES MEM : 52.413883 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465886.275732 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 12056353 + +.. >>>>> [ RES MEM : 52.414135 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465886.301803 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 12056353 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.506425 0.6638232 + # Total weight 3.255441 0.6638232 + +Summary at N_det = 12253458 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25050474 -154.20054651 +# Excit. (au) 0.00000000 0.04995824 +# Excit. (eV) 0.00000000 1.35943337 +# PT2 -0.09975266 0.00019726 -0.09353375 0.00018552 +# rPT2 -0.09811225 0.00019401 -0.09210668 0.00018269 +# +# E+PT2 -154.35025741 0.00019726 -154.29408025 0.00018552 +# E+rPT2 -154.34861699 0.00019401 -154.29265318 0.00018269 +# Excit. (au) 0.00000000 0.00027897 0.05617715 0.00027079 +# Excit. (eV) 0.00000000 0.00759104 1.52865873 0.00736860 +# ============ ============================= ============================= + + N_det = 12253458 + N_states = 2 + N_sop = 837977 + + * State 1 + < S^2 > = -2.319162051804901E-012 + E = -154.250504742360 + Variance = 0.681486432689822 + PT norm = 0.129304957857271 + PT2 = -9.975266309852361E-002 + rPT2 = -9.811224865814382E-002 + E+PT2 = -154.350257405458 +/- 1.972584601603994E-004 + E+rPT2 = -154.348616991018 +/- 1.940145805838251E-004 + + * State 2 + < S^2 > = 1.288270091165461E-014 + E = -154.200546506390 + Variance = 0.645768094818410 + PT norm = 0.124473695512594 + PT2 = -9.353374844459916E-002 + rPT2 = -9.210667517095002E-002 + E+PT2 = -154.294080254834 +/- 1.855175592040240E-004 + E+rPT2 = -154.292653181560 +/- 1.826870605344502E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.995823597045046E-002 1.35943337449199 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.617715062437489E-002 1.52865872781837 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.596380945763713E-002 1.52285341671035 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.832972551085 + Vee = 149.103424421446 + Vecp = 0.000000000000000E+000 + T = 154.029223780234 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.721614525422 + Vee = 149.077117509158 + Vecp = 0.000000000000000E+000 + T = 153.994130902830 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1086 -154.39510760 + -0.1300 -154.38870135 + -0.1702 -154.37542086 + -0.2359 -154.36879027 + -0.3006 -154.36674835 + -0.3605 -154.36559179 + -0.4113 -154.36549764 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0997 -154.32437708 0.07073052 1.92467625 + -0.1228 -154.31315872 0.07554263 2.05562043 + -0.1592 -154.30945008 0.06597077 1.79515688 + -0.2141 -154.30851301 0.06027726 1.64022832 + -0.2841 -154.30889035 0.05785799 1.57439683 + -0.3545 -154.30921856 0.05637322 1.53399415 + -0.4190 -154.30970977 0.05578788 1.51806602 + =========== =================== =================== =================== + +Wall time: 129:27:57 + diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..f81107c --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.natorb.out @@ -0,0 +1,462 @@ +Date: 06/03/2021 18:38:17 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.108:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050838 s ] [ CPU TIME: 0.032210 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064531 s ] [ CPU TIME: 0.032758 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086171 s ] [ CPU TIME: 0.033603 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096040 s ] [ CPU TIME: 0.034678 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151123 s ] [ CPU TIME: 1.831629 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185300 s ] [ CPU TIME: 3.947082 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 12253458 +* Dimension of the psi arrays 12253458 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1268434 +* Number of unique alpha determinants 1268434 + Read psi_coef 12253458 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.216816 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.799443 s ] [ CPU TIME: 15486.122607 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 129 130 131 132 + 133 134 135 136 137 138 + 139 140 141 142 143 144 + 145 146 147 148 149 150 + 151 152 153 154 155 156 + 157 158 159 160 161 162 + 163 164 165 166 167 168 + 169 170 171 172 173 174 + 175 176 177 178 179 180 + 181 182 183 184 185 186 + 187 188 189 190 191 192 + 193 194 195 196 197 198 + 199 200 201 202 203 204 + 205 206 207 208 209 210 + 211 212 213 214 215 216 + 217 218 219 220 221 222 + 223 224 225 226 227 228 + 229 230 231 232 233 234 + 235 236 237 238 239 240 + 241 242 243 244 245 246 + 247 248 249 250 251 252 + 253 254 255 256 257 258 + 259 260 261 262 263 264 + 265 266 267 268 269 270 + 271 272 273 274 275 276 + +.. >>>>> [ RES MEM : 6.217537 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.810624 s ] [ CPU TIME: 15486.916613 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9839075215 9.9839075215 + 6 1.9797443390 11.9636518605 + 7 1.9791986593 13.9428505198 + 8 1.9764467209 15.9192972407 + 9 1.9748714762 17.8941687169 + 10 1.9683855054 19.8625542223 + 11 1.9681008450 21.8306550673 + 12 1.9660700058 23.7967250730 + 13 1.9440608811 25.7407859541 + 14 1.4721756996 27.2129616537 + 15 0.5103743794 27.7233360331 + 16 0.0377063031 27.7610423362 + 17 0.0190957160 27.7801380522 + 18 0.0172030207 27.7973410729 + 19 0.0158782045 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0.0000063125 27.9999380584 + 263 0.0000062160 27.9999442745 + 264 0.0000060415 27.9999503160 + 265 0.0000056164 27.9999559324 + 266 0.0000055365 27.9999614689 + 267 0.0000054428 27.9999669117 + 268 0.0000053575 27.9999722692 + 269 0.0000051219 27.9999773911 + 270 0.0000046542 27.9999820454 + 271 0.0000042652 27.9999863105 + 272 0.0000038033 27.9999901138 + 273 0.0000031287 27.9999932425 + 274 0.0000022953 27.9999955378 + 275 0.0000022946 27.9999978324 + 276 0.0000021676 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.862477 s ] [ CPU TIME: 15490.562675 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.863296 s ] [ CPU TIME: 15490.621474 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:07:21 + diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..7369f12 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.nofci.out @@ -0,0 +1,3420 @@ +Date: 06/03/2021 18:54:46 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.108:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000897 s ] [ CPU TIME: 0.139136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002833 s ] [ CPU TIME: 0.251723 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020787 s ] [ CPU TIME: 1.300608 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033224 s ] [ CPU TIME: 2.020852 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034473 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060110 s ] [ CPU TIME: 3.565303 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034531 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063469 s ] [ CPU TIME: 3.768553 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034561 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070417 s ] [ CPU TIME: 4.099864 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034679 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077037 s ] [ CPU TIME: 4.422250 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034946 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081661 s ] [ CPU TIME: 4.723590 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034946 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082840 s ] [ CPU TIME: 4.804767 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036430 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240893 s ] [ CPU TIME: 14.379436 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036606 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244239 s ] [ CPU TIME: 14.602362 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251717 s ] [ CPU TIME: 15.100634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254350 s ] [ CPU TIME: 15.276253 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7876.45401400000 s + wall time : 125.570033073425 s ( x 62.7255868396113 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.374115 GB ] [ VIRT MEM : 12.871319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.817643 s ] [ CPU TIME: 7883.420830 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 26.56250 % in 130.063897132874 s 13927.9359283447 MB + 45.62500 % in 205.318302154541 s 13928.1070175171 MB + 64.68750 % in 274.344343185425 s 13927.7940025330 MB + 87.50000 % in 324.708045005798 s 13925.4063072205 MB + Molecular integrals provided: + Size of MO map 13923.2536163330 MB + Number of MO integrals: 729232996 + cpu time : 24506.9480420000 s + wall time : 366.234067201614 s ( x 66.9160797335349 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 25.440758 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.910078 s ] [ CPU TIME: 32389.693930 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 25.440758 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.911691 s ] [ CPU TIME: 32389.800610 s ] <<<<< .. + +* Number of determinants 5241 +* Dimension of the psi arrays 100000 + Read psi_coef 5241 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 25.440815 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.949767 s ] [ CPU TIME: 32391.748015 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 25.440815 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 491.950350 s ] [ CPU TIME: 32391.788384 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448307 GB ] [ VIRT MEM : 31.979004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.084414 s ] [ CPU TIME: 32397.678182 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.448387 GB ] [ VIRT MEM : 31.979172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.136138 s ] [ CPU TIME: 32401.164174 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448387 GB ] [ VIRT MEM : 31.979172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.136755 s ] [ CPU TIME: 32401.206628 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.138646 s ] [ CPU TIME: 32401.336090 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.141500 s ] [ CPU TIME: 32401.524975 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.142098 s ] [ CPU TIME: 32401.566149 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.143673 s ] [ CPU TIME: 32401.673053 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.144299 s ] [ CPU TIME: 32401.716595 s ] <<<<< .. + +* Number of unique alpha determinants 2621 +* Number of unique beta determinants 2621 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 25.449852 GB ] [ VIRT MEM : 32.009026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.164683 s ] [ CPU TIME: 32403.103977 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 25.449852 GB ] [ VIRT MEM : 32.009026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.166344 s ] [ CPU TIME: 32403.217098 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.211216 s ] [ CPU TIME: 32405.267939 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.211913 s ] [ CPU TIME: 32405.315605 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.234748 s ] [ CPU TIME: 32406.884088 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.236342 s ] [ CPU TIME: 32406.993583 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.353392 s ] [ CPU TIME: 35179.968753 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.354035 s ] [ CPU TIME: 35180.014821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.354664 s ] [ CPU TIME: 35180.058608 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.367746 s ] [ CPU TIME: 35180.972712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.368019 s ] [ CPU TIME: 35180.992470 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.368628 s ] [ CPU TIME: 35181.034808 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.378630 s ] [ CPU TIME: 35181.740903 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.379259 s ] [ CPU TIME: 35181.786249 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 2621 + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.381363 s ] [ CPU TIME: 35181.934169 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.402449 s ] [ CPU TIME: 35183.406788 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.403841 s ] [ CPU TIME: 35183.504319 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.404729 s ] [ CPU TIME: 35183.567108 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.405603 s ] [ CPU TIME: 35183.628822 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.406255 s ] [ CPU TIME: 35183.674275 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.406546 s ] [ CPU TIME: 35183.695090 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5241 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1903770118951797E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6767064597 0.000000 0.305E-10 -153.6408207237 0.000000 0.726E-10 + 2 -153.6767064597 0.000000 0.182E-10 -153.6408207238 0.000000 0.115E-09 + 3 -153.6767064597 0.000000 0.774E-11 -153.6408207238 0.000000 0.291E-09 + 4 -153.6767064597 0.000000 0.326E-11 -153.6408207238 0.000000 0.227E-09 + 5 -153.6767064597 0.000000 0.360E-11 -153.6408207238 0.000000 0.718E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.644547 GB ] [ VIRT MEM : 34.280342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.745429 s ] [ CPU TIME: 35350.306845 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.644547 GB ] [ VIRT MEM : 34.280342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.746592 s ] [ CPU TIME: 35350.390279 s ] <<<<< .. + +* Energy of state 1 -153.6767064597011 +* S^2 of state 1 0.1044613331867323E-10 +* Energy of state 2 -153.6408207237780 +* S^2 of state 2 0.1147755442071676E-10 +* Saved determinants 5241 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.083478 s ] [ CPU TIME: 35365.903590 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.991623 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.084363 s ] [ CPU TIME: 35365.966895 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.087001 s ] [ CPU TIME: 35366.156250 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.087292 s ] [ CPU TIME: 35366.177681 s ] <<<<< .. + +* Number of generators 1520 + +.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.087565 s ] [ CPU TIME: 35366.197372 s ] <<<<< .. + +* Number of selectors 1520 +* Number of comb teeth 3 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6767064597011 +* PT2 Energy denominator -153.6408207237780 + +.. >>>>> [ RES MEM : 27.653263 GB ] [ VIRT MEM : 34.296333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.112790 s ] [ CPU TIME: 35368.002156 s ] <<<<< .. + +* Number of generators 700 + +.. >>>>> [ RES MEM : 27.653263 GB ] [ VIRT MEM : 34.296333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.113064 s ] [ CPU TIME: 35368.022417 s ] <<<<< .. + +* Number of selectors 700 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 700 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079361937940121 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.655243 GB ] [ VIRT MEM : 34.304054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.180079 s ] [ CPU TIME: 35372.061598 s ] <<<<< .. + + 3 -154.3857394352 0.248 2.2497688983 0.3487426163 99.4765 + 10 -154.5286456600 0.673E-01 2.4027299117 0.4463400013 103.5289 + 341 -154.5956340957 0.395E-02 2.4729624442 0.4985775279 104.7068 + 343 -154.5956467638 0.394E-02 2.4729760095 0.4985809684 105.9230 + 359 -154.5951256632 0.381E-02 2.4725327978 0.4977491639 106.9556 + 365 -154.5957769499 0.377E-02 2.4731154151 0.4986163259 108.4616 + 380 -154.5954196357 0.366E-02 2.4728141330 0.4980301841 110.2060 + 381 -154.5955713298 0.365E-02 2.4729493153 0.4982352715 111.9466 + 387 -154.5956059862 0.361E-02 2.4729855876 0.4982497259 114.4023 + 403 -154.5965182973 0.352E-02 2.4738070042 0.4994325822 115.5554 + 405 -154.5967982814 0.350E-02 2.4740564441 0.4998115250 117.0458 + 431 -154.5973733433 0.336E-02 2.4745858225 0.5004873047 118.6787 + 440 -154.5975081350 0.331E-02 2.4747116344 0.5006353124 120.1416 + 443 -154.5973850813 0.329E-02 2.4746048669 0.5004515560 121.7846 + 459 -154.5978826391 0.322E-02 2.4750559846 0.5010778305 123.2106 + 465 -154.5976433432 0.319E-02 2.4748481091 0.5007219955 124.3906 + 473 -154.5976461056 0.315E-02 2.4748555640 0.5006957052 126.9577 + 501 -154.5985398442 0.303E-02 2.4756626906 0.5018398564 128.7306 + 503 -154.5983166172 0.302E-02 2.4754662551 0.5015230644 129.9969 + 521 -154.5978735987 0.295E-02 2.4750836992 0.5008505072 131.6071 + 533 -154.5972483576 0.291E-02 2.4745363893 0.4999458158 133.0256 + 541 -154.5972566136 0.288E-02 2.4745475167 0.4999343077 134.1806 + 545 -154.5974639843 0.287E-02 2.4747328834 0.5002112524 135.8226 + 561 -154.5980663611 0.281E-02 2.4752731226 0.5010050255 136.9259 + 571 -154.5978677381 0.278E-02 2.4751016657 0.5007031406 138.4405 + 575 -154.5978673133 0.277E-02 2.4751029680 0.5006924585 139.5609 + 595 -154.5976790282 0.271E-02 2.4749444113 0.5003823755 140.5806 + 604 -154.5977726659 0.268E-02 2.4750307190 0.5004917592 141.6992 + 616 -154.5979532257 0.265E-02 2.4751949355 0.5007159665 143.0576 + 619 -154.5978630027 0.264E-02 2.4751161828 0.5005840665 144.9724 + 635 -154.5973380394 0.260E-02 2.4746572613 0.4998208080 146.0159 + 658 -154.5974386274 0.254E-02 2.4747538523 0.4999149975 147.3867 + 672 -154.5977761069 0.250E-02 2.4750568421 0.5003577650 148.7895 + 686 -154.5977767306 0.247E-02 2.4750615775 0.5003334755 149.8586 + 688 -154.5977768176 0.247E-02 2.4750622383 0.5003300863 151.1090 + 699 -154.5964412993 0.00 2.4747214946 0.4979292866 151.5998 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 27.813538 GB ] [ VIRT MEM : 34.424980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.756684 s ] [ CPU TIME: 46234.209499 s ] <<<<< .. + +* Number of generators 821 + +.. >>>>> [ RES MEM : 27.813538 GB ] [ VIRT MEM : 34.424980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.756979 s ] [ CPU TIME: 46234.232014 s ] <<<<< .. + +* Number of selectors 821 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 821 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2079421753808856 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2900711473 0.240 2.0715646163 0.2872650126 822.6332 + 820 -154.4959882748 0.00 2.4126506568 0.4079413368 822.6511 +========== ================= =========== =============== =============== ================= + n_d = 7411 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.991623 1.000000 + +.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.450446 s ] [ CPU TIME: 105291.896818 s ] <<<<< .. + +* Number of generators 1520 + +.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.450754 s ] [ CPU TIME: 105291.919133 s ] <<<<< .. + +* Number of selectors 1520 +* Number of comb teeth 3 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.021902 0.9785674 + # Total weight 2.035244 0.9785674 +* Correlation ratio 0.5719358746335769E-01 + +Summary at N_det = 5241 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67670646 -153.64082072 +# Excit. (au) 0.00000000 0.03588574 +# Excit. (eV) 0.00000000 0.97650099 +# PT2 -0.91973484 0.00000000 -0.85516755 0.00000000 +# rPT2 -0.61400418 0.00000000 -0.60738862 0.00000000 +# +# E+PT2 -154.59644130 0.00000000 -154.49598827 0.00000000 +# E+rPT2 -154.29071064 0.00000000 -154.24820935 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10045302 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.73346709 0.00000000 +# ============ ============================= ============================= + + N_det = 5241 + N_states = 2 + N_sop = 2621 + + * State 1 + < S^2 > = 1.044613331867323E-011 + E = -153.676706459701 + Variance = 2.47472149458230 + PT norm = 0.705641046557521 + PT2 = -0.919734839635785 + rPT2 = -0.614004177547999 + E+PT2 = -154.596441299337 +/- 0.000000000000000E+000 + E+rPT2 = -154.290710637249 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.147755442071676E-011 + E = -153.640820723778 + Variance = 2.41265065684588 + PT norm = 0.638702854884170 + PT2 = -0.855167551054858 + rPT2 = -0.607388623858372 + E+PT2 = -154.495988274833 +/- 0.000000000000000E+000 + E+rPT2 = -154.248209347636 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.588573592315925E-002 0.976500993970321 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100453024504087 2.73346709359974 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.250128961277255E-002 1.15651944942026 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.469011 s ] [ CPU TIME: 105293.210268 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.790056378930 + Vee = 150.013433096653 + Vecp = 0.000000000000000E+000 + T = 153.650097215531 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.000547490616 + Vee = 149.566517915387 + Vecp = 0.000000000000000E+000 + T = 153.343389244406 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.544590 s ] [ CPU TIME: 105298.484768 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.547532 s ] [ CPU TIME: 105298.682928 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.550156 s ] [ CPU TIME: 105298.861370 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1508.565632 s ] [ CPU TIME: 105299.926643 s ] <<<<< .. + +* Number of unique alpha determinants 4023 +* Number of unique beta determinants 4023 + +.. >>>>> [ RES MEM : 27.863106 GB ] [ VIRT MEM : 34.471962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1509.063962 s ] [ CPU TIME: 105335.706169 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12656 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3526949882507324E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6767568691 0.000032 0.346E+00 -153.6408552419 0.000022 0.255E+00 + 2 -153.9475964619 0.002376 0.183E-01 -153.8942674475 0.000059 0.190E-01 + 3 -153.9675295508 0.000411 0.590E-03 -153.9104550111 0.000012 0.620E-03 + 4 -153.9685248321 0.000031 0.407E-04 -153.9113916150 0.000017 0.601E-04 + 5 -153.9685980196 0.000001 0.760E-05 -153.9114788050 0.000007 0.144E-04 + 6 -153.9686121851 0.000000 0.363E-05 -153.9115001717 0.000004 0.619E-05 + 7 -153.9686210353 0.000001 0.131E-05 -153.9115113035 0.000001 0.208E-05 + 8 -153.9686234323 0.000000 0.425E-06 -153.9115156504 0.000000 0.722E-06 + 9 -153.9686241715 0.000000 0.108E-06 -153.9115171592 0.000000 0.319E-06 + 10 -153.9686243908 0.000000 0.422E-07 -153.9115177718 0.000000 0.139E-06 + 11 -153.9686244732 0.000000 0.168E-07 -153.9115180564 0.000000 0.408E-07 + 12 -153.9686245059 0.000000 0.605E-08 -153.9115181455 0.000000 0.140E-07 + 13 -153.9686245163 0.000000 0.195E-08 -153.9115181734 0.000000 0.540E-08 + 14 -153.9686245201 0.000000 0.621E-09 -153.9115181851 0.000000 0.157E-08 + 1 -153.9686245201 0.000000 0.621E-09 -153.9115181851 0.000000 0.157E-08 + 2 -153.9686245210 0.000000 0.225E-09 -153.9115181876 0.000000 0.493E-09 + 3 -153.9686245216 0.000000 0.124E-09 -153.9115181889 0.000000 0.245E-09 + 4 -153.9686245218 0.000000 0.398E-10 -153.9115181894 0.000000 0.958E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.878849 GB ] [ VIRT MEM : 34.481514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.963134 s ] [ CPU TIME: 105973.980253 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.870495 GB ] [ VIRT MEM : 34.473015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.964777 s ] [ CPU TIME: 105974.098967 s ] <<<<< .. + +* Energy of state 1 -153.9686245218138 +* S^2 of state 1 0.9479324336885743E-11 +* Energy of state 2 -153.9115181894150 +* S^2 of state 2 0.1829572676961248E-10 +* Saved determinants 12656 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.021902 0.9785674 + # Total weight 2.075219 0.9785674 + +.. >>>>> [ RES MEM : 27.870243 GB ] [ VIRT MEM : 34.470367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.557295 s ] [ CPU TIME: 105998.007390 s ] <<<<< .. + +* Number of generators 8883 + +.. >>>>> [ RES MEM : 27.870243 GB ] [ VIRT MEM : 34.470367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.557601 s ] [ CPU TIME: 105998.030050 s ] <<<<< .. + +* Number of selectors 8883 +* Number of comb teeth 94 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9686245218138 +* PT2 Energy denominator -153.9115181894150 + +.. >>>>> [ RES MEM : 27.877655 GB ] [ VIRT MEM : 34.478828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.573638 s ] [ CPU TIME: 105999.179173 s ] <<<<< .. + +* Number of generators 6112 + +.. >>>>> [ RES MEM : 27.877655 GB ] [ VIRT MEM : 34.478828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.573933 s ] [ CPU TIME: 105999.202101 s ] <<<<< .. + +* Number of selectors 6112 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 6112 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3866633483767509 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4002756137 0.112E-02 1.7690872353 0.1200527190 264.5027 + 15 -154.4001597696 0.239E-03 1.7669035949 0.1200925857 269.2376 + 25 -154.4003624505 0.151E-03 1.7678837037 0.1201358483 290.8554 + 27 -154.4003025860 0.140E-03 1.7676770524 0.1201188563 334.6542 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.188068 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1853.295250 s ] [ CPU TIME: 130000.327660 s ] <<<<< .. + +* Number of generators 2774 + +.. >>>>> [ RES MEM : 28.188068 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1853.295539 s ] [ CPU TIME: 130000.348991 s ] <<<<< .. + +* Number of selectors 2774 +* Number of comb teeth 66 +* pt2_n_tasks_max 1 +* Number of tasks 2774 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3864980674535036 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3424558560 0.878E-03 1.7566994538 0.1210197398 953.4924 + 1188 -154.3424310740 0.00 1.7568997428 0.1210104463 953.5171 +========== ================= =========== =============== =============== ================= + n_d = 17898 + Using pt2-matching weight in selection + # PT2 weight 1.021902 0.9785674 + # Total weight 2.075219 0.9785674 + +.. >>>>> [ RES MEM : 28.191849 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2806.898469 s ] [ CPU TIME: 198389.362876 s ] <<<<< .. + +* Number of generators 8883 + +.. >>>>> [ RES MEM : 28.191849 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2806.898786 s ] [ CPU TIME: 198389.385666 s ] <<<<< .. + +* Number of selectors 8883 +* Number of comb teeth 94 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.027168 0.9735509 + # Total weight 2.085912 0.9735509 +* Correlation ratio 0.4606603062556660 + +Summary at N_det = 12656 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.96862452 -153.91151819 +# Excit. (au) 0.00000000 0.05710633 +# Excit. (eV) 0.00000000 1.55394306 +# PT2 -0.43167806 0.00013976 -0.43091288 0.00000000 +# rPT2 -0.38538595 0.00012478 -0.38439685 0.00000000 +# +# E+PT2 -154.40030259 0.00013976 -154.34243107 0.00000000 +# E+rPT2 -154.35401047 0.00012478 -154.29591504 0.00000000 +# Excit. (au) 0.00000000 0.00019765 0.05787151 0.00013976 +# Excit. (eV) 0.00000000 0.00537846 1.57476467 0.00380314 +# ============ ============================= ============================= + + N_det = 12656 + N_states = 2 + N_sop = 3667 + + * State 1 + < S^2 > = 9.479324336885743E-012 + E = -153.968624521814 + Variance = 1.76767705243155 + PT norm = 0.346581673277721 + PT2 = -0.431678064221955 + rPT2 = -0.385385945261548 + E+PT2 = -154.400302586036 +/- 1.397628677346277E-004 + E+rPT2 = -154.354010467075 +/- 1.247750334301901E-004 + + * State 2 + < S^2 > = 1.829572676961248E-011 + E = -153.911518189415 + Variance = 1.75689974283989 + PT norm = 0.347865557741595 + PT2 = -0.430912884575590 + rPT2 = -0.384396850191834 + E+PT2 = -154.342431073991 +/- 0.000000000000000E+000 + E+rPT2 = -154.295915039607 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.710633239871754E-002 1.55394306163188 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.787151204508284E-002 1.57476466849098 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.809542746843022E-002 1.58085771988979 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.199418915936 + Vee = 149.780188692223 + Vecp = 0.000000000000000E+000 + T = 154.000786094855 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.907216446046 + Vee = 149.636383353756 + Vecp = 0.000000000000000E+000 + T = 153.909495295831 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6140 -154.46071615 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6074 -154.37815089 0.08256526 2.24671611 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7055 +* Number of unique beta determinants 7055 + +.. >>>>> [ RES MEM : 28.233952 GB ] [ VIRT MEM : 34.744980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2808.000906 s ] [ CPU TIME: 198459.855649 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 30571 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7286490499973297E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9686256466 0.000001 0.431E-01 -153.9115299870 0.000008 0.434E-01 + 2 -154.0766312149 0.000012 0.288E-02 -154.0194039825 0.000009 0.329E-02 + 3 -154.0789984578 0.000002 0.306E-03 -154.0218835121 0.000002 0.292E-03 + 4 -154.0792709931 0.000001 0.136E-04 -154.0221798706 0.000000 0.106E-04 + 5 -154.0792909977 0.000000 0.105E-05 -154.0221994548 0.000000 0.135E-05 + 6 -154.0792929045 0.000000 0.139E-06 -154.0222017577 0.000000 0.396E-06 + 7 -154.0792931912 0.000000 0.650E-07 -154.0222026411 0.000000 0.136E-06 + 8 -154.0792933290 0.000000 0.237E-07 -154.0222029618 0.000000 0.330E-07 + 9 -154.0792933845 0.000000 0.784E-08 -154.0222030330 0.000000 0.111E-07 + 10 -154.0792933974 0.000000 0.212E-08 -154.0222030566 0.000000 0.344E-08 + 11 -154.0792934018 0.000000 0.496E-09 -154.0222030637 0.000000 0.136E-08 + 12 -154.0792934028 0.000000 0.196E-09 -154.0222030668 0.000000 0.437E-09 + 13 -154.0792934033 0.000000 0.595E-10 -154.0222030678 0.000000 0.164E-09 + 14 -154.0792934034 0.000000 0.171E-10 -154.0222030682 0.000000 0.525E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.291340 GB ] [ VIRT MEM : 34.779369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2822.131109 s ] [ CPU TIME: 199373.183278 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.271034 GB ] [ VIRT MEM : 34.758854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2822.134230 s ] [ CPU TIME: 199373.389629 s ] <<<<< .. + +* Energy of state 1 -154.0792934034145 +* S^2 of state 1 0.8489921578365493E-13 +* Energy of state 2 -154.0222030682324 +* S^2 of state 2 0.3330736264254330E-11 +* Saved determinants 30571 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.027168 0.9735509 + # Total weight 2.086730 0.9735509 + +.. >>>>> [ RES MEM : 28.264103 GB ] [ VIRT MEM : 34.747463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2823.153464 s ] [ CPU TIME: 199412.572100 s ] <<<<< .. + +* Number of generators 26662 + +.. >>>>> [ RES MEM : 28.264103 GB ] [ VIRT MEM : 34.747463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2823.153837 s ] [ CPU TIME: 199412.599102 s ] <<<<< .. + +* Number of selectors 26662 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0792934034145 +* PT2 Energy denominator -154.0222030682324 + +.. >>>>> [ RES MEM : 28.281239 GB ] [ VIRT MEM : 34.765923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2823.188760 s ] [ CPU TIME: 199415.071564 s ] <<<<< .. + +* Number of generators 19483 + +.. >>>>> [ RES MEM : 28.281239 GB ] [ VIRT MEM : 34.765923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2823.189079 s ] [ CPU TIME: 199415.094885 s ] <<<<< .. + +* Number of selectors 19483 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 19800 +* Number of fragmented tasks 317 +* Number of threads for PT2 72 +* Memory (Gb) 0.8185245670750737 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3852590509 0.120E-02 1.4409096153 0.0718988559 314.3996 + 5 -154.3851857326 0.516E-03 1.4384206325 0.0719708463 331.2696 + 8 -154.3865511289 0.793E-03 1.4437800941 0.0723261447 352.7826 + 9 -154.3862218953 0.787E-03 1.4426525348 0.0722313415 360.9942 + 11 -154.3860792108 0.668E-03 1.4421648687 0.0721929112 388.8958 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 28.718533 GB ] [ VIRT MEM : 35.025581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3216.028929 s ] [ CPU TIME: 227600.581129 s ] <<<<< .. + +* Number of generators 7206 + +.. >>>>> [ RES MEM : 28.718533 GB ] [ VIRT MEM : 35.025581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3216.039826 s ] [ CPU TIME: 227601.353416 s ] <<<<< .. + +* Number of selectors 7206 +* Number of comb teeth 95 +* pt2_n_tasks_max 1 +* Number of tasks 7206 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8178791017085314 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3260583420 0.677E-03 1.4271426367 0.0720397813 1400.7687 + 2234 -154.3262374318 0.00 1.4257355951 0.0721574162 1400.8812 +========== ================= =========== =============== =============== ================= + n_d = 43233 + Using pt2-matching weight in selection + # PT2 weight 1.027168 0.9735509 + # Total weight 2.086730 0.9735509 + +.. >>>>> [ RES MEM : 28.814548 GB ] [ VIRT MEM : 35.110928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4617.065212 s ] [ CPU TIME: 327963.836756 s ] <<<<< .. + +* Number of generators 26662 + +.. >>>>> [ RES MEM : 28.814548 GB ] [ VIRT MEM : 35.110928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4617.065567 s ] [ CPU TIME: 327963.862859 s ] <<<<< .. + +* Number of selectors 26662 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.045774 0.9562298 + # Total weight 2.124529 0.9562298 +* Correlation ratio 0.6058627773790936 + +Summary at N_det = 30571 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07929340 -154.02220307 +# Excit. (au) 0.00000000 0.05709034 +# Excit. (eV) 0.00000000 1.55350776 +# PT2 -0.30678581 0.00066804 -0.30403436 0.00000000 +# rPT2 -0.28612930 0.00062306 -0.28357250 0.00000000 +# +# E+PT2 -154.38607921 0.00066804 -154.32623743 0.00000000 +# E+rPT2 -154.36542270 0.00062306 -154.30577557 0.00000000 +# Excit. (au) 0.00000000 0.00094475 0.05984178 0.00066804 +# Excit. (eV) 0.00000000 0.02570791 1.62837838 0.01817824 +# ============ ============================= ============================= + + N_det = 30571 + N_states = 2 + N_sop = 5848 + + * State 1 + < S^2 > = 8.489921578365493E-014 + E = -154.079293403415 + Variance = 1.44216486869727 + PT norm = 0.268687385669051 + PT2 = -0.306785807390882 + rPT2 = -0.286129300223101 + E+PT2 = -154.386079210805 +/- 6.680376898621349E-004 + E+rPT2 = -154.365422703638 +/- 6.230573648388116E-004 + + * State 2 + < S^2 > = 3.330736264254330E-012 + E = -154.022203068232 + Variance = 1.42573559511444 + PT norm = 0.268621324829389 + PT2 = -0.304034363613487 + rPT2 = -0.283572504403657 + E+PT2 = -154.326237431846 +/- 0.000000000000000E+000 + E+rPT2 = -154.305775572636 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.709033518209594E-002 1.55350775502523 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.984177895949039E-002 1.62837838298817 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.964713100155450E-002 1.62308174019936 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.184373813545 + Vee = 149.601757188599 + Vecp = 0.000000000000000E+000 + T = 154.053503614487 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.958721236652 + Vee = 149.500621826785 + Vecp = 0.000000000000000E+000 + T = 153.986076734590 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3854 -154.39832101 + -0.6140 -154.43801922 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3844 -154.33350872 0.06481229 1.76363297 + -0.6074 -154.36141729 0.07660193 2.08444553 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13712 +* Number of unique beta determinants 13712 + +.. >>>>> [ RES MEM : 28.805779 GB ] [ VIRT MEM : 35.087238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4619.686484 s ] [ CPU TIME: 328087.368172 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 73824 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1606062687933445 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0792942643 0.000001 0.222E-01 -154.0222084333 0.000003 0.224E-01 + 2 -154.1513745153 0.000005 0.101E-02 -154.0943167448 0.000003 0.121E-02 + 3 -154.1527005207 0.000001 0.187E-03 -154.0956993524 0.000000 0.198E-03 + 4 -154.1528555264 0.000000 0.903E-05 -154.0958783521 0.000000 0.694E-05 + 5 -154.1528695726 0.000000 0.806E-06 -154.0958910967 0.000000 0.785E-06 + 6 -154.1528710263 0.000000 0.661E-07 -154.0958924870 0.000000 0.165E-06 + 7 -154.1528711826 0.000000 0.165E-07 -154.0958928491 0.000000 0.668E-07 + 8 -154.1528712125 0.000000 0.612E-08 -154.0958930224 0.000000 0.140E-07 + 9 -154.1528712281 0.000000 0.170E-08 -154.0958930567 0.000000 0.488E-08 + 10 -154.1528712322 0.000000 0.440E-09 -154.0958930658 0.000000 0.119E-08 + 11 -154.1528712331 0.000000 0.137E-09 -154.0958930686 0.000000 0.344E-09 + 12 -154.1528712334 0.000000 0.295E-10 -154.0958930694 0.000000 0.896E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.891037 GB ] [ VIRT MEM : 35.180424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4649.402586 s ] [ CPU TIME: 329418.687758 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.848209 GB ] [ VIRT MEM : 35.130611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4649.410076 s ] [ CPU TIME: 329419.210294 s ] <<<<< .. + +* Energy of state 1 -154.1528712334123 +* S^2 of state 1 0.7542324287902118E-11 +* Energy of state 2 -154.0958930693924 +* S^2 of state 2 0.4499503048753796E-11 +* Saved determinants 73824 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.045774 0.9562298 + # Total weight 2.125782 0.9562298 + +.. >>>>> [ RES MEM : 28.818626 GB ] [ VIRT MEM : 35.097404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4651.548235 s ] [ CPU TIME: 329481.836737 s ] <<<<< .. + +* Number of generators 69498 + +.. >>>>> [ RES MEM : 28.818626 GB ] [ VIRT MEM : 35.097404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4651.548716 s ] [ CPU TIME: 329481.871478 s ] <<<<< .. + +* Number of selectors 69498 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.1528712334123 +* PT2 Energy denominator -154.0958930693924 + +.. >>>>> [ RES MEM : 28.857151 GB ] [ VIRT MEM : 35.135426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4651.620354 s ] [ CPU TIME: 329486.994415 s ] <<<<< .. + +* Number of generators 51811 + +.. >>>>> [ RES MEM : 28.857151 GB ] [ VIRT MEM : 35.135426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4651.620773 s ] [ CPU TIME: 329487.025301 s ] <<<<< .. + +* Number of selectors 51811 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 58524 +* Number of fragmented tasks 5173 +* Number of threads for PT2 72 +* Memory (Gb) 1.861248642094433 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3802732702 0.272E-02 1.1755741736 0.0479469501 298.0985 + 4 -154.3802857885 0.170E-02 1.1763158847 0.0479243582 343.1453 + 5 -154.3803928531 0.128E-02 1.1766368631 0.0479557334 508.5763 + 8 -154.3801088404 0.889E-03 1.1753818799 0.0478968213 544.7988 + 9 -154.3797490611 0.741E-03 1.1734239138 0.0478313704 678.7363 + 18 -154.3800527254 0.540E-03 1.1758133471 0.0478543334 711.3724 + 19 -154.3800942668 0.512E-03 1.1762435234 0.0478540867 799.9901 + 23 -154.3801840988 0.452E-03 1.1767522167 0.0478768739 848.5719 + 24 -154.3801850453 0.433E-03 1.1770704783 0.0478680864 871.2475 + 26 -154.3800980547 0.389E-03 1.1765873656 0.0478501242 893.2621 + 28 -154.3802381556 0.374E-03 1.1774760121 0.0478719586 914.4802 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 30.447376 GB ] [ VIRT MEM : 36.294296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5566.456909 s ] [ CPU TIME: 395123.369027 s ] <<<<< .. + +* Number of generators 17791 + +.. >>>>> [ RES MEM : 30.447376 GB ] [ VIRT MEM : 36.294296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5566.457301 s ] [ CPU TIME: 395123.397672 s ] <<<<< .. + +* Number of selectors 17791 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 18097 +* Number of fragmented tasks 306 +* Number of threads for PT2 72 +* Memory (Gb) 1.859413245953619 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3193797553 0.151E-02 1.1544436532 0.0474400531 1087.9256 + 81 -154.3205823637 0.832E-04 1.1635823153 0.0475746619 1097.5735 + 85 -154.3205993275 0.763E-04 1.1636420234 0.0475788153 1108.8536 + 86 -154.3206077059 0.759E-04 1.1637063102 0.0475798525 1118.6784 + 87 -154.3206137179 0.752E-04 1.1637581889 0.0475805090 1124.5913 + 89 -154.3206355635 0.755E-04 1.1638694391 0.0475846523 1126.6283 +========== ================= =========== =============== =============== ================= + n_d = 104402 + Using pt2-matching weight in selection + # PT2 weight 1.045774 0.9562298 + # Total weight 2.125782 0.9562298 + +.. >>>>> [ RES MEM : 29.751400 GB ] [ VIRT MEM : 35.586475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6710.292816 s ] [ CPU TIME: 477161.121954 s ] <<<<< .. + +* Number of generators 69498 + +.. >>>>> [ RES MEM : 29.751400 GB ] [ VIRT MEM : 35.586475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6710.293260 s ] [ CPU TIME: 477161.154390 s ] <<<<< .. + +* Number of selectors 69498 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.046783 0.9553078 + # Total weight 2.127833 0.9553078 +* Correlation ratio 0.7029270323733887 + +Summary at N_det = 73824 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15287123 -154.09589307 +# Excit. (au) 0.00000000 0.05697816 +# Excit. (eV) 0.00000000 1.55045542 +# PT2 -0.22736692 0.00037402 -0.22474760 0.00007192 +# rPT2 -0.21697968 0.00035693 -0.21453834 0.00006865 +# +# E+PT2 -154.38023816 0.00037402 -154.32064067 0.00007192 +# E+rPT2 -154.36985091 0.00035693 -154.31043141 0.00006865 +# Excit. (au) 0.00000000 0.00052894 0.05959749 0.00038087 +# Excit. (eV) 0.00000000 0.01439330 1.62173082 0.01036405 +# ============ ============================= ============================= + + N_det = 73824 + N_states = 2 + N_sop = 10700 + + * State 1 + < S^2 > = 7.542324287902118E-012 + E = -154.152871233412 + Variance = 1.17747601210769 + PT norm = 0.218796614635330 + PT2 = -0.227366922167579 + rPT2 = -0.216979679918703 + E+PT2 = -154.380238155580 +/- 3.740197681506719E-004 + E+rPT2 = -154.369850913331 +/- 3.569327006889148E-004 + + * State 2 + < S^2 > = 4.499503048753796E-012 + E = -154.095893069392 + Variance = 1.16384244972724 + PT norm = 0.218144687042199 + PT2 = -0.224747600414222 + rPT2 = -0.214538341921234 + E+PT2 = -154.320640669807 +/- 7.191997026466401E-005 + E+rPT2 = -154.310431411314 +/- 6.865297401693219E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.697816401982436E-002 1.55045542103695 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.959748577318100E-002 1.62173082419874 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.941950201727764E-002 1.61688763762114 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.139625131912 + Vee = 149.466444110407 + Vecp = 0.000000000000000E+000 + T = 154.070490181048 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.952927234245 + Vee = 149.389588259845 + Vecp = 0.000000000000000E+000 + T = 154.017626297963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2861 -154.38374588 + -0.3854 -154.39138280 + -0.6140 -154.42264252 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2836 -154.32490042 0.05884546 1.60126709 + -0.3844 -154.32944653 0.06193627 1.68537254 + -0.6074 -154.35081149 0.07183103 1.95462265 + =========== =================== =================== =================== + +* Number of unique beta determinants 28999 +* Number of unique alpha determinants 28999 + +.. >>>>> [ RES MEM : 29.830578 GB ] [ VIRT MEM : 35.667217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6715.571759 s ] [ CPU TIME: 477527.840515 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 178236 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3688397407531738 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1528717688 0.000000 0.127E-01 -154.0958933872 0.000000 0.133E-01 + 2 -154.2024815887 0.000002 0.511E-03 -154.1463166466 0.000001 0.624E-03 + 3 -154.2035333022 0.000001 0.111E-03 -154.1474466917 0.000000 0.127E-03 + 4 -154.2036317005 0.000000 0.788E-05 -154.1475638724 0.000000 0.848E-05 + 5 -154.2036450130 0.000000 0.888E-06 -154.1475785633 0.000000 0.114E-05 + 6 -154.2036468370 0.000000 0.109E-06 -154.1475805067 0.000000 0.162E-06 + 7 -154.2036471587 0.000000 0.193E-07 -154.1475808159 0.000000 0.452E-07 + 8 -154.2036472057 0.000000 0.540E-08 -154.1475809188 0.000000 0.828E-08 + 9 -154.2036472159 0.000000 0.119E-08 -154.1475809458 0.000000 0.214E-08 + 10 -154.2036472186 0.000000 0.239E-09 -154.1475809515 0.000000 0.802E-09 + 11 -154.2036472191 0.000000 0.695E-10 -154.1475809532 0.000000 0.231E-09 + 12 -154.2036472193 0.000000 0.162E-10 -154.1475809537 0.000000 0.683E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.145035 GB ] [ VIRT MEM : 36.003139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6773.407436 s ] [ CPU TIME: 481535.610451 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.041676 GB ] [ VIRT MEM : 35.883015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6773.421836 s ] [ CPU TIME: 481536.645480 s ] <<<<< .. + +* Energy of state 1 -154.2036472192605 +* S^2 of state 1 0.1012293678694902E-10 +* Energy of state 2 -154.1475809537325 +* S^2 of state 2 0.8310673284846414E-11 +* Saved determinants 178236 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.046783 0.9553078 + # Total weight 2.125135 0.9553078 + +.. >>>>> [ RES MEM : 29.965084 GB ] [ VIRT MEM : 35.804272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6778.060107 s ] [ CPU TIME: 481630.086511 s ] <<<<< .. + +* Number of generators 172888 + +.. >>>>> [ RES MEM : 29.965084 GB ] [ VIRT MEM : 35.804272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6778.060828 s ] [ CPU TIME: 481630.139105 s ] <<<<< .. + +* Number of selectors 172888 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.2036472192605 +* PT2 Energy denominator -154.1475809537325 + +.. >>>>> [ RES MEM : 30.063583 GB ] [ VIRT MEM : 35.902122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6778.259807 s ] [ CPU TIME: 481644.429219 s ] <<<<< .. + +* Number of generators 130047 + +.. >>>>> [ RES MEM : 30.063583 GB ] [ VIRT MEM : 35.902122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6778.260388 s ] [ CPU TIME: 481644.472019 s ] <<<<< .. + +* Number of selectors 130047 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 149652 +* Number of fragmented tasks 7421 +* Number of threads for PT2 72 +* Memory (Gb) 4.378312825001776 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3758908309 0.173E-02 0.9540749914 0.0337966613 627.1038 + 5 -154.3770293416 0.130E-02 0.9582246628 0.0341001711 671.1288 + 6 -154.3768062757 0.101E-02 0.9568767871 0.0340695764 799.7926 + 8 -154.3771985066 0.794E-03 0.9596943785 0.0341174975 969.4368 + 12 -154.3769571240 0.659E-03 0.9588385792 0.0340473885 1073.1417 + 14 -154.3773070512 0.681E-03 0.9610126047 0.0341070598 1152.2068 + 18 -154.3773413794 0.474E-03 0.9608620205 0.0341297618 1255.0189 + 19 -154.3774105728 0.453E-03 0.9613735969 0.0341422219 1304.9857 + 20 -154.3772466663 0.461E-03 0.9606821932 0.0341071740 1349.3068 + 22 -154.3771509127 0.424E-03 0.9598585035 0.0340990275 1432.2058 + 27 -154.3771845862 0.411E-03 0.9595445709 0.0341155984 1613.3691 + 31 -154.3772935903 0.370E-03 0.9601867739 0.0341310072 1705.1688 + 32 -154.3773578016 0.364E-03 0.9607535978 0.0341362661 1774.9457 + 34 -154.3773793765 0.343E-03 0.9610563415 0.0341343406 1807.0748 + 35 -154.3773804672 0.333E-03 0.9610603404 0.0341352045 1842.3392 + 39 -154.3775253164 0.328E-03 0.9620494830 0.0341578806 1858.2327 + 40 -154.3774696778 0.325E-03 0.9617540643 0.0341457848 1870.0058 + 41 -154.3774055222 0.294E-03 0.9613712171 0.0341329193 1884.6179 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 33.906425 GB ] [ VIRT MEM : 38.915798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8663.690584 s ] [ CPU TIME: 616905.714385 s ] <<<<< .. + +* Number of generators 43110 + +.. >>>>> [ RES MEM : 33.906425 GB ] [ VIRT MEM : 38.915798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8663.691008 s ] [ CPU TIME: 616905.745013 s ] <<<<< .. + +* Number of selectors 43110 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 48390 +* Number of fragmented tasks 4257 +* Number of threads for PT2 72 +* Memory (Gb) 4.373669459298253 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3185646383 0.113E-02 0.9532998620 0.0333381245 815.0172 + 20 -154.3179567310 0.233E-03 0.9469099075 0.0333176370 832.4250 + 21 -154.3179392583 0.246E-03 0.9469508801 0.0333071562 855.9478 + 22 -154.3179478592 0.234E-03 0.9469377316 0.0333100601 858.0334 + 23 -154.3177612060 0.212E-03 0.9458571361 0.0332792846 905.0901 +========== ================= =========== =============== =============== ================= + n_d = 252063 + Using pt2-matching weight in selection + # PT2 weight 1.046783 0.9553078 + # Total weight 2.125135 0.9553078 + +.. >>>>> [ RES MEM : 33.370232 GB ] [ VIRT MEM : 38.355434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9569.967424 s ] [ CPU TIME: 681919.533228 s ] <<<<< .. + +* Number of generators 172888 + +.. >>>>> [ RES MEM : 33.370232 GB ] [ VIRT MEM : 38.355434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9569.968107 s ] [ CPU TIME: 681919.583131 s ] <<<<< .. + +* Number of selectors 172888 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.083876 0.9226149 + # Total weight 2.200439 0.9226149 +* Correlation ratio 0.7705263925501323 + +Summary at N_det = 178236 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.20364722 -154.14758095 +# Excit. (au) 0.00000000 0.05606627 +# Excit. (eV) 0.00000000 1.52564139 +# PT2 -0.17375830 0.00029369 -0.17018025 0.00021237 +# rPT2 -0.16802318 0.00028400 -0.16469918 0.00020553 +# +# E+PT2 -154.37740552 0.00029369 -154.31776121 0.00021237 +# E+rPT2 -154.37167040 0.00028400 -154.31228014 0.00020553 +# Excit. (au) 0.00000000 0.00041534 0.05964432 0.00036243 +# Excit. (eV) 0.00000000 0.01130211 1.62300514 0.00986230 +# ============ ============================= ============================= + + N_det = 178236 + N_states = 2 + N_sop = 22036 + + * State 1 + < S^2 > = 1.012293678694902E-011 + E = -154.203647219260 + Variance = 0.961371217087556 + PT norm = 0.184750965663837 + PT2 = -0.173758302889624 + rPT2 = -0.168023181202794 + E+PT2 = -154.377405522150 +/- 2.936930316314754E-004 + E+rPT2 = -154.371670400463 +/- 2.839993062268808E-004 + + * State 2 + < S^2 > = 8.310673284846414E-012 + E = -154.147580953732 + Variance = 0.945857136138644 + PT norm = 0.182426107171345 + PT2 = -0.170180252251751 + rPT2 = -0.164699181326669 + E+PT2 = -154.317761205984 +/- 2.123722075141191E-004 + E+rPT2 = -154.312280135059 +/- 2.055322415574383E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.606626552801686E-002 1.52564138947976 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.964431616588906E-002 1.62300514458959 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.939026540411874E-002 1.61609206854403 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.133774743820 + Vee = 149.382125389057 + Vecp = 0.000000000000000E+000 + T = 154.098182528458 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.951878703990 + Vee = 149.306734479997 + Vecp = 0.000000000000000E+000 + T = 154.047743663216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2170 -154.37791505 + -0.2861 -154.38098011 + -0.3854 -154.38697669 + -0.6140 -154.41216047 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2145 -154.31838945 0.05952559 1.61977454 + -0.2836 -154.32175925 0.05922086 1.61148237 + -0.3844 -154.32595774 0.06101894 1.66041067 + -0.6074 -154.34324081 0.06891966 1.87540009 + =========== =================== =================== =================== + +* Number of unique beta determinants 63978 +* Number of unique alpha determinants 63978 + +.. >>>>> [ RES MEM : 33.634956 GB ] [ VIRT MEM : 38.708103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9588.915803 s ] [ CPU TIME: 683263.282494 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 430304 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8627591542899609 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2036473270 0.000000 0.743E-02 -154.1475811138 0.000000 0.723E-02 + 2 -154.2358145249 0.000001 0.282E-03 -154.1790732101 0.000001 0.362E-03 + 3 -154.2366905209 0.000001 0.291E-04 -154.1799899182 0.000000 0.527E-04 + 4 -154.2367547002 0.000000 0.376E-05 -154.1800829763 0.000000 0.718E-05 + 5 -154.2367628878 0.000000 0.342E-06 -154.1800980820 0.000000 0.103E-05 + 6 -154.2367638817 0.000000 0.520E-07 -154.1800999699 0.000000 0.189E-06 + 7 -154.2367640264 0.000000 0.123E-07 -154.1801003107 0.000000 0.311E-07 + 8 -154.2367640544 0.000000 0.438E-08 -154.1801003918 0.000000 0.646E-08 + 9 -154.2367640654 0.000000 0.107E-08 -154.1801004100 0.000000 0.206E-08 + 10 -154.2367640684 0.000000 0.295E-09 -154.1801004149 0.000000 0.587E-09 + 11 -154.2367640691 0.000000 0.982E-10 -154.1801004165 0.000000 0.164E-09 + 12 -154.2367640693 0.000000 0.241E-10 -154.1801004169 0.000000 0.445E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.185993 GB ] [ VIRT MEM : 39.297935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9809.645988 s ] [ CPU TIME: 698872.491371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.743610 GB ] [ VIRT MEM : 38.816967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9809.706768 s ] [ CPU TIME: 698876.856492 s ] <<<<< .. + +* Energy of state 1 -154.2367640693499 +* S^2 of state 1 0.2115058724766713E-10 +* Energy of state 2 -154.1801004168801 +* S^2 of state 2 0.3714285959742798E-11 +* Saved determinants 430304 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.083876 0.9226149 + # Total weight 2.199332 0.9226149 + +.. >>>>> [ RES MEM : 33.675205 GB ] [ VIRT MEM : 38.745888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9820.422204 s ] [ CPU TIME: 699047.457837 s ] <<<<< .. + +* Number of generators 421494 + +.. >>>>> [ RES MEM : 33.675205 GB ] [ VIRT MEM : 38.745888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9820.423469 s ] [ CPU TIME: 699047.549363 s ] <<<<< .. + +* Number of selectors 421494 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.2367640693499 +* PT2 Energy denominator -154.1801004168801 + +.. >>>>> [ RES MEM : 33.975388 GB ] [ VIRT MEM : 39.045860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9820.888122 s ] [ CPU TIME: 699078.080725 s ] <<<<< .. + +* Number of generators 317751 + +.. >>>>> [ RES MEM : 33.975388 GB ] [ VIRT MEM : 39.045860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9820.889146 s ] [ CPU TIME: 699078.154919 s ] <<<<< .. + +* Number of selectors 317751 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 367041 +* Number of fragmented tasks 9258 +* Number of threads for PT2 72 +* Memory (Gb) 10.45481757733971 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3760679361 0.261E-02 0.8060596677 0.0261348572 1325.0499 + 7 -154.3763999000 0.117E-02 0.8080830479 0.0262026344 1399.0810 + 8 -154.3762505024 0.106E-02 0.8066367021 0.0261877278 1886.1580 + 11 -154.3764683398 0.707E-03 0.8068124437 0.0262672789 1905.3822 + 14 -154.3763291844 0.585E-03 0.8053620448 0.0262578528 2047.0461 + 15 -154.3763429142 0.544E-03 0.8060853974 0.0262386443 2091.6510 + 17 -154.3763761605 0.461E-03 0.8063902110 0.0262426478 2200.6393 + 19 -154.3766874057 0.465E-03 0.8080819632 0.0263057579 2214.5241 + 20 -154.3765257160 0.470E-03 0.8069883617 0.0262771082 2426.5978 + 22 -154.3764399105 0.430E-03 0.8064540657 0.0262646685 2440.8830 + 24 -154.3765070433 0.409E-03 0.8067312533 0.0262806687 2443.3610 + 27 -154.3763566187 0.379E-03 0.8059563917 0.0262522940 2601.6410 + 28 -154.3763918822 0.367E-03 0.8064353299 0.0262536221 2735.8588 + 29 -154.3763992739 0.348E-03 0.8062820184 0.0262633263 2768.0870 + 30 -154.3763526963 0.339E-03 0.8061477464 0.0262531347 2818.1355 + 31 -154.3761889625 0.367E-03 0.8051303473 0.0262256476 2882.2248 + 32 -154.3761879665 0.355E-03 0.8050645406 0.0262259417 2890.9006 + 33 -154.3761477590 0.343E-03 0.8049743277 0.0262123499 2932.4702 + 34 -154.3760370953 0.351E-03 0.8041851831 0.0261962394 3114.2079 + 36 -154.3760134553 0.308E-03 0.8040882685 0.0261899689 3143.4987 + 37 -154.3759994680 0.300E-03 0.8038545021 0.0261914392 3216.4069 + 40 -154.3761350622 0.288E-03 0.8044609790 0.0262240331 3271.9821 + 41 -154.3762052243 0.289E-03 0.8048444718 0.0262355387 3383.4349 + 42 -154.3762111912 0.282E-03 0.8047213510 0.0262403012 3510.2710 + 46 -154.3761553329 0.259E-03 0.8045366958 0.0262269210 3634.8311 + 47 -154.3761755097 0.255E-03 0.8047432634 0.0262280436 3670.9610 + 48 -154.3761582792 0.250E-03 0.8046679809 0.0262246552 3686.2934 + 50 -154.3761305571 0.243E-03 0.8045295180 0.0262196756 3776.7931 + 52 -154.3761429034 0.218E-03 0.8044165245 0.0262267912 3870.5216 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 39.134998 GB ] [ VIRT MEM : 43.644245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13693.617729 s ] [ CPU TIME: 976869.286706 s ] <<<<< .. + +* Number of generators 104547 + +.. >>>>> [ RES MEM : 39.134998 GB ] [ VIRT MEM : 43.644245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13693.618258 s ] [ CPU TIME: 976869.325109 s ] <<<<< .. + +* Number of selectors 104547 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 118109 +* Number of fragmented tasks 5337 +* Number of threads for PT2 72 +* Memory (Gb) 10.44347135979682 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3159307569 0.128E-02 0.7879128793 0.0254548161 678.2506 + 5 -154.3163412731 0.722E-03 0.7910155711 0.0254811833 701.1441 + 6 -154.3167976487 0.749E-03 0.7932931140 0.0255882146 750.4696 + 7 -154.3169215969 0.620E-03 0.7939869539 0.0256170854 854.8937 + 8 -154.3166518599 0.611E-03 0.7921340899 0.0255721294 881.7278 + 9 -154.3173313334 0.924E-03 0.7967659721 0.0256687565 981.9627 + 10 -154.3178140802 0.102E-02 0.8001572941 0.0257357054 1055.6626 + 13 -154.3175822355 0.788E-03 0.7990110701 0.0256951664 1096.9346 + 14 -154.3175246175 0.731E-03 0.7981798685 0.0256966059 1114.8572 + 15 -154.3175336531 0.681E-03 0.7977209148 0.0257123495 1189.6286 + 17 -154.3176503129 0.635E-03 0.7983278062 0.0257332336 1191.8596 + 18 -154.3174610527 0.629E-03 0.7972543316 0.0256978852 1297.3287 + 20 -154.3173145923 0.558E-03 0.7967422431 0.0256613417 1425.6036 + 24 -154.3168482572 0.503E-03 0.7936023521 0.0255860964 1488.3796 + 25 -154.3168950739 0.497E-03 0.7939698066 0.0255927315 1493.9811 + 26 -154.3167826897 0.491E-03 0.7933216174 0.0255757951 1511.1676 + 27 -154.3168684046 0.480E-03 0.7936445192 0.0255944952 1550.4836 + 28 -154.3168190482 0.482E-03 0.7933848280 0.0255867345 1583.3898 + 29 -154.3167975923 0.455E-03 0.7933095098 0.0255818990 1660.1346 + 30 -154.3168529205 0.443E-03 0.7933660887 0.0255985926 1682.2106 + 31 -154.3167604959 0.424E-03 0.7928586074 0.0255809235 1694.5097 + 32 -154.3167525842 0.410E-03 0.7927018402 0.0255817752 1754.2676 + 33 -154.3167451968 0.398E-03 0.7927280273 0.0255794417 1786.1920 + 34 -154.3167614918 0.373E-03 0.7928125476 0.0255824201 1848.8876 + 36 -154.3167291305 0.356E-03 0.7925118104 0.0255809689 1869.3675 + 37 -154.3167388684 0.346E-03 0.7923978941 0.0255882296 1900.9717 + 39 -154.3167616430 0.317E-03 0.7924024010 0.0255941260 1933.3126 + 40 -154.3168155853 0.306E-03 0.7927445033 0.0256019804 2006.1656 + 42 -154.3168728600 0.293E-03 0.7932088543 0.0256059558 2039.7369 + 43 -154.3169143809 0.289E-03 0.7932947665 0.0256169434 2076.9477 + 44 -154.3169418160 0.282E-03 0.7934576342 0.0256208426 2079.5446 + 45 -154.3169658376 0.280E-03 0.7936835615 0.0256235146 2122.3806 + 46 -154.3169298549 0.276E-03 0.7936564035 0.0256139753 2139.0313 + 47 -154.3168964606 0.272E-03 0.7933781660 0.0256096771 2165.8158 + 48 -154.3169048187 0.263E-03 0.7934015153 0.0256120057 2189.5274 + 49 -154.3168722560 0.260E-03 0.7930761703 0.0256088302 2192.3384 + 50 -154.3168514726 0.255E-03 0.7929473881 0.0256056267 2214.9249 + 51 -154.3168290577 0.237E-03 0.7927643577 0.0256032318 2252.6565 +========== ================= =========== =============== =============== ================= + n_d = 608541 + Using pt2-matching weight in selection + # PT2 weight 1.083876 0.9226149 + # Total weight 2.199332 0.9226149 + +.. >>>>> [ RES MEM : 40.561710 GB ] [ VIRT MEM : 44.949608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15948.205449 s ] [ CPU TIME: 1138511.830631 s ] <<<<< .. + +* Number of generators 421494 + +.. >>>>> [ RES MEM : 40.561710 GB ] [ VIRT MEM : 44.949608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15948.206714 s ] [ CPU TIME: 1138511.920808 s ] <<<<< .. + +* Number of selectors 421494 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 1.104552 0.9053447 + # Total weight 2.241287 0.9053447 +* Correlation ratio 0.8147667529809225 + +Summary at N_det = 430304 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.23676407 -154.18010042 +# Excit. (au) 0.00000000 0.05666365 +# Excit. (eV) 0.00000000 1.54189712 +# PT2 -0.13935546 0.00021514 -0.13672864 0.00023672 +# rPT2 -0.13579438 0.00020964 -0.13331534 0.00023081 +# +# E+PT2 -154.37611953 0.00021514 -154.31682906 0.00023672 +# E+rPT2 -154.37255845 0.00020964 -154.31341575 0.00023081 +# Excit. (au) 0.00000000 0.00030425 0.05929047 0.00031987 +# Excit. (eV) 0.00000000 0.00827900 1.61337656 0.00870420 +# ============ ============================= ============================= + + N_det = 430304 + N_states = 2 + N_sop = 46887 + + * State 1 + < S^2 > = 2.115058724766713E-011 + E = -154.236764069350 + Variance = 0.804210676781389 + PT norm = 0.161938368058825 + PT2 = -0.139355460478824 + rPT2 = -0.135794383798557 + E+PT2 = -154.376119529829 +/- 2.151355502422865E-004 + E+rPT2 = -154.372558453148 +/- 2.096379960852288E-004 + + * State 2 + < S^2 > = 3.714285959742798E-012 + E = -154.180100416880 + Variance = 0.792764357693017 + PT norm = 0.160010099167494 + PT2 = -0.136728640777414 + rPT2 = -0.133315337289549 + E+PT2 = -154.316829057657 +/- 2.367185997626052E-004 + E+rPT2 = -154.313415754170 +/- 2.308091398453707E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.666365246983673E-002 1.54189712250196 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.929047217124669E-002 1.61337655530223 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.914269897883173E-002 1.60935544035047 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.155691270470 + Vee = 149.337066296279 + Vecp = 0.000000000000000E+000 + T = 154.132041297797 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.940692825748 + Vee = 149.242295367535 + Vecp = 0.000000000000000E+000 + T = 154.068477434288 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1680 -154.37630022 + -0.2170 -154.37720357 + -0.2861 -154.37951626 + -0.3854 -154.38433494 + -0.6140 -154.40517229 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1647 -154.31823975 0.05806047 1.57990649 + -0.2145 -154.31832542 0.05887815 1.60215665 + -0.2836 -154.32056556 0.05895071 1.60413106 + -0.3844 -154.32401083 0.06032410 1.64150313 + -0.6074 -154.33831784 0.06685445 1.81920290 + =========== =================== =================== =================== + +* Number of unique beta determinants 136189 +* Number of unique alpha determinants 136189 + +.. >>>>> [ RES MEM : 40.988953 GB ] [ VIRT MEM : 45.579678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16025.723015 s ] [ CPU TIME: 1143906.398474 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1038853 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.999352373182774 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2367640906 0.000000 0.462E-02 -154.1801004193 0.000000 0.429E-02 + 2 -154.2572989549 0.000001 0.251E-03 -154.1992807446 0.000000 0.275E-03 + 3 -154.2579427131 0.000001 0.597E-04 -154.1999246925 0.000000 0.623E-04 + 4 -154.2580228741 0.000000 0.769E-05 -154.2000241957 0.000000 0.120E-04 + 5 -154.2580389350 0.000000 0.689E-06 -154.2000491297 0.000000 0.228E-05 + 6 -154.2580410770 0.000000 0.110E-06 -154.2000531720 0.000000 0.234E-06 + 7 -154.2580414489 0.000000 0.322E-07 -154.2000536957 0.000000 0.374E-07 + 8 -154.2580415487 0.000000 0.102E-07 -154.2000537837 0.000000 0.886E-08 + 9 -154.2580415746 0.000000 0.442E-08 -154.2000538035 0.000000 0.263E-08 + 10 -154.2580415844 0.000000 0.928E-09 -154.2000538098 0.000000 0.655E-09 + 11 -154.2580415872 0.000000 0.192E-09 -154.2000538113 0.000000 0.228E-09 + 12 -154.2580415878 0.000000 0.657E-10 -154.2000538119 0.000000 0.553E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 42.085014 GB ] [ VIRT MEM : 46.771099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16949.948010 s ] [ CPU TIME: 1207660.498484 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 41.016891 GB ] [ VIRT MEM : 45.608978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16950.090964 s ] [ CPU TIME: 1207666.783975 s ] <<<<< .. + +* Energy of state 1 -154.2580415877512 +* S^2 of state 1 0.1907050573544768E-10 +* Energy of state 2 -154.2000538118618 +* S^2 of state 2 0.3333474016510773E-11 +* Saved determinants 1038853 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.104552 0.9053447 + # Total weight 2.239865 0.9053447 + +.. >>>>> [ RES MEM : 40.829998 GB ] [ VIRT MEM : 45.422405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16975.609725 s ] [ CPU TIME: 1208033.579688 s ] <<<<< .. + +* Number of generators 1019894 + +.. >>>>> [ RES MEM : 40.829998 GB ] [ VIRT MEM : 45.422405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16975.612352 s ] [ CPU TIME: 1208033.768873 s ] <<<<< .. + +* Number of selectors 1019894 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 +* PT2 Energy denominator -154.2580415877512 +* PT2 Energy denominator -154.2000538118618 + +.. >>>>> [ RES MEM : 41.572144 GB ] [ VIRT MEM : 46.163578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16976.776594 s ] [ CPU TIME: 1208089.183345 s ] <<<<< .. + +* Number of generators 777235 + +.. >>>>> [ RES MEM : 41.572144 GB ] [ VIRT MEM : 46.163578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16976.778687 s ] [ CPU TIME: 1208089.333038 s ] <<<<< .. + +* Number of selectors 777235 +* Number of comb teeth 100 +* pt2_n_tasks_max 78 +* Number of tasks 883026 +* Number of fragmented tasks 10483 +* Number of threads for PT2 72 +* Memory (Gb) 25.12528103757650 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3761562644 0.154E-02 0.7008498790 0.0215784729 1991.7937 + 5 -154.3758520740 0.893E-03 0.6995527804 0.0215052543 2150.4746 + 6 -154.3753573477 0.801E-03 0.6966201641 0.0214118001 2399.6768 + 7 -154.3751678659 0.738E-03 0.6965458812 0.0213535936 2552.2138 + 8 -154.3751341030 0.636E-03 0.6965675390 0.0213350796 2911.5958 + 10 -154.3750970898 0.507E-03 0.6964984815 0.0213455834 3082.9667 + 12 -154.3754012438 0.484E-03 0.6982078379 0.0214015782 3137.9889 + 14 -154.3755199495 0.440E-03 0.6989171704 0.0214170003 3548.4460 + 18 -154.3755497843 0.348E-03 0.6992736972 0.0214173942 3641.5527 + 19 -154.3755545317 0.367E-03 0.6995095596 0.0214091807 3867.2448 + 20 -154.3754625567 0.360E-03 0.6988602953 0.0213952989 3941.5068 + 22 -154.3754082212 0.338E-03 0.6986210768 0.0213821056 4472.5668 + 27 -154.3751348562 0.319E-03 0.6970304721 0.0213340686 4678.0949 + 28 -154.3751964643 0.314E-03 0.6970045053 0.0213561837 5105.3018 + 34 -154.3753358387 0.254E-03 0.6978003869 0.0213846902 5918.5818 + 42 -154.3754023349 0.264E-03 0.6982001297 0.0213978637 6021.3960 + 45 -154.3753631683 0.251E-03 0.6979796171 0.0213902613 6226.0397 + 47 -154.3753868789 0.261E-03 0.6979446281 0.0213989802 6875.2238 + 53 -154.3754489630 0.236E-03 0.6984684827 0.0214056701 6879.5530 + 59 -154.3755315806 0.228E-03 0.6990327038 0.0214187381 6914.7888 + 60 -154.3755246361 0.227E-03 0.6988519609 0.0214215609 6918.0729 + 63 -154.3755503857 0.221E-03 0.6990566739 0.0214247380 7170.7910 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 46.025928 GB ] [ VIRT MEM : 50.603947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24362.511747 s ] [ CPU TIME: 1736544.723164 s ] <<<<< .. + +* Number of generators 244733 + +.. >>>>> [ RES MEM : 46.025928 GB ] [ VIRT MEM : 50.603947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24362.512594 s ] [ CPU TIME: 1736544.785131 s ] <<<<< .. + +* Number of selectors 244733 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 276321 +* Number of fragmented tasks 6077 +* Number of threads for PT2 72 +* Memory (Gb) 25.09692140262574 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3138461081 0.158E-02 0.6793584593 0.0206560118 906.8140 + 4 -154.3145893680 0.134E-02 0.6844500877 0.0207552270 1195.2129 + 5 -154.3148261430 0.981E-03 0.6863060352 0.0207807891 1291.7589 + 7 -154.3160208539 0.105E-02 0.6923302866 0.0210382053 1391.3329 + 8 -154.3159124210 0.881E-03 0.6916584843 0.0210197850 1413.5359 + 9 -154.3158010359 0.739E-03 0.6899380180 0.0210286168 1552.9868 + 11 -154.3163312640 0.959E-03 0.6910890919 0.0211817732 1554.7729 + 12 -154.3160789410 0.916E-03 0.6901627366 0.0211221328 1681.6969 + 13 -154.3158016877 0.887E-03 0.6887086367 0.0210665120 1720.8589 + 14 -154.3157223966 0.824E-03 0.6882108651 0.0210537386 1776.7279 + 15 -154.3157327245 0.758E-03 0.6886936452 0.0210501366 1940.2019 + 18 -154.3159088702 0.662E-03 0.6888991791 0.0211006800 1963.2220 + 19 -154.3158679707 0.650E-03 0.6885687472 0.0210971314 2088.4279 + 20 -154.3161315807 0.672E-03 0.6901924878 0.0211430941 2212.8668 + 24 -154.3161321870 0.593E-03 0.6898893751 0.0211515101 2266.2770 + 25 -154.3161841119 0.571E-03 0.6900912556 0.0211620587 2278.7429 + 26 -154.3160814545 0.558E-03 0.6897469797 0.0211370459 2301.3389 + 27 -154.3162771100 0.550E-03 0.6912306967 0.0211610896 2522.2552 + 29 -154.3163800189 0.540E-03 0.6917406304 0.0211824830 2605.6739 + 30 -154.3163463442 0.518E-03 0.6917635553 0.0211696191 2685.1311 + 31 -154.3162533883 0.493E-03 0.6914514217 0.0211463036 2705.0600 + 32 -154.3162405589 0.478E-03 0.6914485891 0.0211434621 2731.5339 + 33 -154.3162080079 0.464E-03 0.6911299079 0.0211420168 2799.9718 + 34 -154.3162300127 0.452E-03 0.6909989363 0.0211539276 2871.2103 + 35 -154.3161398832 0.448E-03 0.6905739714 0.0211361198 2982.6915 + 37 -154.3161003121 0.426E-03 0.6903122605 0.0211301665 2992.2618 + 39 -154.3161461532 0.398E-03 0.6907901119 0.0211342892 3013.6359 + 40 -154.3162240562 0.402E-03 0.6913356147 0.0211452643 3035.0899 + 41 -154.3162388055 0.383E-03 0.6915208286 0.0211437679 3108.8362 + 42 -154.3161912873 0.377E-03 0.6911451602 0.0211380592 3131.1132 + 43 -154.3162397705 0.371E-03 0.6913283487 0.0211497149 3239.6797 + 44 -154.3161966887 0.362E-03 0.6910151086 0.0211441137 3312.6000 + 46 -154.3162868138 0.344E-03 0.6915673343 0.0211597706 3322.1898 + 47 -154.3162143640 0.344E-03 0.6911604954 0.0211460859 3374.5111 + 50 -154.3162135103 0.325E-03 0.6910955343 0.0211489618 3563.2649 + 53 -154.3161461582 0.314E-03 0.6907867276 0.0211332127 3769.0250 + 62 -154.3161166025 0.284E-03 0.6905643085 0.0211291480 3868.9920 + 63 -154.3160982806 0.280E-03 0.6905750123 0.0211233802 3936.9948 + 68 -154.3160545937 0.256E-03 0.6902536822 0.0211156629 3960.6330 + 71 -154.3159638286 0.255E-03 0.6897150270 0.0210992304 3990.4078 + 73 -154.3159782938 0.248E-03 0.6898888997 0.0210993477 4005.9668 + 74 -154.3160288465 0.236E-03 0.6901667434 0.0211080310 4015.0598 + 75 -154.3161047580 0.245E-03 0.6905464078 0.0211238433 4046.7371 + 76 -154.3161036061 0.242E-03 0.6905182192 0.0211243330 4055.8374 + 77 -154.3161078448 0.239E-03 0.6905161963 0.0211253618 4091.5858 + 78 -154.3161087382 0.236E-03 0.6906365592 0.0211230505 4235.7629 + 79 -154.3160799834 0.235E-03 0.6904508755 0.0211185407 4272.5060 + 81 -154.3161207047 0.229E-03 0.6909071573 0.0211190230 4295.2716 + 84 -154.3161253181 0.222E-03 0.6910172274 0.0211174864 4347.1644 + 85 -154.3161325194 0.220E-03 0.6910428206 0.0211189558 4354.1680 + 87 -154.3161728130 0.217E-03 0.6913777460 0.0211233042 4673.7579 +========== ================= =========== =============== =============== ================= + n_d = 1469160 + Using pt2-matching weight in selection + # PT2 weight 1.104552 0.9053447 + # Total weight 2.239865 0.9053447 + +.. >>>>> [ RES MEM : 46.276230 GB ] [ VIRT MEM : 50.365158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29041.134756 s ] [ CPU TIME: 2067883.306843 s ] <<<<< .. + +* Number of generators 1019894 + +.. >>>>> [ RES MEM : 46.276230 GB ] [ VIRT MEM : 50.365158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29041.137253 s ] [ CPU TIME: 2067883.486795 s ] <<<<< .. + +* Number of selectors 1019894 +* Number of comb teeth 100 +* pt2_n_tasks_max 102 + Using pt2-matching weight in selection + # PT2 weight 1.103075 0.9065571 + # Total weight 2.236869 0.9065571 +* Correlation ratio 0.8431942558484993 + +Summary at N_det = 1038853 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.25804159 -154.20005381 +# Excit. (au) 0.00000000 0.05798778 +# Excit. (eV) 0.00000000 1.57792837 +# PT2 -0.11749987 0.00019904 -0.11622335 0.00021364 +# rPT2 -0.11503553 0.00019486 -0.11381735 0.00020921 +# +# E+PT2 -154.37554146 0.00019904 -154.31627716 0.00021364 +# E+rPT2 -154.37307712 0.00019486 -154.31387116 0.00020921 +# Excit. (au) 0.00000000 0.00028148 0.05926430 0.00029199 +# Excit. (eV) 0.00000000 0.00765951 1.61266449 0.00794538 +# ============ ============================= ============================= + + N_det = 1038853 + N_states = 2 + N_sop = 95884 + + * State 1 + < S^2 > = 1.907050573544768E-011 + E = -154.258041587751 + Variance = 0.699052941436310 + PT norm = 0.146364232596345 + PT2 = -0.117499874728687 + rPT2 = -0.115035527455082 + E+PT2 = -154.375541462480 +/- 1.990375476642859E-004 + E+rPT2 = -154.373077115206 +/- 1.948630952313437E-004 + + * State 2 + < S^2 > = 3.333474016510773E-012 + E = -154.200053811862 + Variance = 0.692107602117244 + PT norm = 0.145392964502068 + PT2 = -0.116223346216663 + rPT2 = -0.113817348301323 + E+PT2 = -154.316277158078 +/- 2.136366461948742E-004 + E+rPT2 = -154.313871160163 +/- 2.092140465871596E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.798777588938719E-002 1.57792837007339 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.926430440141114E-002 1.61266449373801 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.920595504315429E-002 1.61107672620672 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.172070986460 + Vee = 149.307050246198 + Vecp = 0.000000000000000E+000 + T = 154.157159545466 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.933733768854 + Vee = 149.196883284673 + Vecp = 0.000000000000000E+000 + T = 154.086977065274 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1358 -154.37595129 + -0.1680 -154.37615404 + -0.2170 -154.37684000 + -0.2861 -154.37868914 + -0.3854 -154.38270195 + -0.6140 -154.40044024 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1333 -154.31652954 0.05942175 1.61694873 + -0.1647 -154.31754521 0.05860883 1.59482814 + -0.2145 -154.31794771 0.05889229 1.60254147 + -0.2836 -154.31976715 0.05892199 1.60334964 + -0.3844 -154.32272235 0.05997960 1.63212860 + -0.6074 -154.33496761 0.06547263 1.78160172 + =========== =================== =================== =================== + +* Number of unique beta determinants 274966 +* Number of unique alpha determinants 274966 + +.. >>>>> [ RES MEM : 46.811302 GB ] [ VIRT MEM : 51.476929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29335.148172 s ] [ CPU TIME: 2087813.994387 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2508018 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.581070061773062 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2580415988 0.000000 0.343E-02 -154.2000538276 0.000000 0.314E-02 + 2 -154.2728900280 0.000001 0.305E-03 -154.2139632179 0.000000 0.284E-03 + 3 -154.2734044175 0.000001 0.701E-04 -154.2144476572 0.000000 0.711E-04 + 4 -154.2735035340 0.000000 0.675E-05 -154.2145502551 0.000000 0.972E-05 + 5 -154.2735225140 0.000000 0.891E-06 -154.2145776955 0.000000 0.148E-05 + 6 -154.2735252595 0.000000 0.168E-06 -154.2145824981 0.000000 0.261E-06 + 7 -154.2735257956 0.000000 0.421E-07 -154.2145832599 0.000000 0.634E-07 + 8 -154.2735259285 0.000000 0.122E-07 -154.2145834104 0.000000 0.222E-07 + 9 -154.2735259649 0.000000 0.530E-08 -154.2145834641 0.000000 0.541E-08 + 10 -154.2735259769 0.000000 0.166E-08 -154.2145834794 0.000000 0.137E-08 + 11 -154.2735259815 0.000000 0.333E-09 -154.2145834831 0.000000 0.380E-09 + 12 -154.2735259825 0.000000 0.108E-09 -154.2145834840 0.000000 0.107E-09 + 13 -154.2735259828 0.000000 0.297E-10 -154.2145834843 0.000000 0.317E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 49.602879 GB ] [ VIRT MEM : 54.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33135.542927 s ] [ CPU TIME: 2344498.798508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 46.912159 GB ] [ VIRT MEM : 51.581028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33135.887585 s ] [ CPU TIME: 2344505.856502 s ] <<<<< .. + +* Energy of state 1 -154.2735259827754 +* S^2 of state 1 0.1592771359868721E-10 +* Energy of state 2 -154.2145834842546 +* S^2 of state 2 0.1392608353016315E-10 +* Saved determinants 2508018 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.103075 0.9065571 + # Total weight 2.236238 0.9065571 + +.. >>>>> [ RES MEM : 46.232761 GB ] [ VIRT MEM : 50.424980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33197.652834 s ] [ CPU TIME: 2345305.446395 s ] <<<<< .. + +* Number of generators 2462503 + +.. >>>>> [ RES MEM : 46.232761 GB ] [ VIRT MEM : 50.424980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33197.658508 s ] [ CPU TIME: 2345305.854623 s ] <<<<< .. + +* Number of selectors 2462503 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 +* PT2 Energy denominator -154.2735259827754 +* PT2 Energy denominator -154.2145834842546 + +.. >>>>> [ RES MEM : 48.002918 GB ] [ VIRT MEM : 52.192101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33200.478590 s ] [ CPU TIME: 2345404.796617 s ] <<<<< .. + +* Number of generators 1877976 + +.. >>>>> [ RES MEM : 48.002918 GB ] [ VIRT MEM : 52.192101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33200.482956 s ] [ CPU TIME: 2345405.110862 s ] <<<<< .. + +* Number of selectors 1877976 +* Number of comb teeth 100 +* pt2_n_tasks_max 188 +* Number of tasks 2098021 +* Number of fragmented tasks 11410 +* Number of threads for PT2 72 +* Memory (Gb) 60.54239492684603 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3746165426 0.139E-02 0.6194222955 0.0178475663 3077.3822 + 4 -154.3745400048 0.955E-03 0.6197911880 0.0178031644 4241.1782 + 7 -154.3752854343 0.757E-03 0.6225003869 0.0179668007 4746.9449 + 8 -154.3757290243 0.809E-03 0.6245195085 0.0180594041 4751.5094 + 10 -154.3759081828 0.691E-03 0.6266947763 0.0180522711 4908.8716 + 12 -154.3758832744 0.647E-03 0.6268386660 0.0180460804 6627.4815 + 19 -154.3758780314 0.483E-03 0.6276836723 0.0180202206 6751.4193 + 20 -154.3759966100 0.474E-03 0.6287334957 0.0180320404 7820.2953 + 24 -154.3756214045 0.454E-03 0.6263602050 0.0179756004 8019.6663 + 27 -154.3756724591 0.414E-03 0.6268750160 0.0179793672 8296.0622 + 32 -154.3761373557 0.440E-03 0.6299551529 0.0180532958 8606.9054 + 34 -154.3761296759 0.417E-03 0.6297035403 0.0180582317 9470.3633 + 39 -154.3759771829 0.344E-03 0.6288833944 0.0180309842 9618.9033 + 40 -154.3759401699 0.337E-03 0.6287124948 0.0180242035 9823.1243 + 41 -154.3759787010 0.331E-03 0.6288271803 0.0180330491 9948.6102 + 42 -154.3759404694 0.325E-03 0.6285871935 0.0180268100 10198.7686 + 43 -154.3760010769 0.314E-03 0.6290496901 0.0180339396 10845.5433 + 51 -154.3759291286 0.268E-03 0.6284761702 0.0180249123 11035.1253 + 52 -154.3759415081 0.263E-03 0.6284171024 0.0180305524 11513.5023 + 54 -154.3759675340 0.255E-03 0.6284552646 0.0180380929 11968.3643 + 60 -154.3757961911 0.262E-03 0.6271516927 0.0180160855 11989.0356 + 62 -154.3758326072 0.255E-03 0.6274631222 0.0180204917 12086.7033 + 67 -154.3757884350 0.234E-03 0.6274018957 0.0180083488 12430.7852 + 70 -154.3758362375 0.226E-03 0.6278044652 0.0180133374 13583.4903 + 85 -154.3758354461 0.198E-03 0.6277916211 0.0180135183 14008.0214 + 86 -154.3757949637 0.200E-03 0.6276105379 0.0180051247 14016.5113 + 91 -154.3758261604 0.187E-03 0.6279458885 0.0180057888 14653.3310 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 48.658653 GB ] [ VIRT MEM : 53.280453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47866.997374 s ] [ CPU TIME: 3396355.928386 s ] <<<<< .. + +* Number of generators 589599 + +.. >>>>> [ RES MEM : 48.658653 GB ] [ VIRT MEM : 53.280453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47866.998902 s ] [ CPU TIME: 3396355.929857 s ] <<<<< .. + +* Number of selectors 589599 +* Number of comb teeth 100 +* pt2_n_tasks_max 59 +* Number of tasks 648007 +* Number of fragmented tasks 6606 +* Number of threads for PT2 72 +* Memory (Gb) 60.47374992344528 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3174631178 0.273E-02 0.6294378833 0.0181905447 1625.1121 + 4 -154.3165160036 0.214E-02 0.6259326979 0.0179623803 2007.8189 + 6 -154.3163201264 0.139E-02 0.6225199525 0.0179747948 2932.6341 + 12 -154.3162829237 0.702E-03 0.6248567216 0.0178823176 2999.0812 + 14 -154.3159180242 0.651E-03 0.6221376395 0.0178371389 3026.1950 + 15 -154.3159991731 0.613E-03 0.6225313232 0.0178587144 3240.9957 + 17 -154.3156721670 0.605E-03 0.6208771456 0.0177887173 3663.1530 + 20 -154.3160742749 0.553E-03 0.6229644421 0.0178662203 3831.1210 + 24 -154.3161164568 0.488E-03 0.6231371186 0.0178759147 4057.9830 + 27 -154.3162401884 0.481E-03 0.6233622168 0.0179131874 4266.3947 + 29 -154.3161568320 0.447E-03 0.6230306374 0.0178928052 4416.7951 + 30 -154.3163134366 0.460E-03 0.6237809126 0.0179270250 4490.9111 + 31 -154.3163326285 0.423E-03 0.6237576073 0.0179332818 4657.8010 + 33 -154.3165635889 0.420E-03 0.6247674443 0.0179854713 4811.1411 + 34 -154.3164382087 0.426E-03 0.6238904564 0.0179670291 4861.8809 + 36 -154.3162663748 0.418E-03 0.6230393350 0.0179320213 4973.2453 + 38 -154.3163617907 0.396E-03 0.6240327178 0.0179376730 5299.6360 + 42 -154.3165298164 0.391E-03 0.6249766843 0.0179684056 5327.0783 + 43 -154.3164508094 0.382E-03 0.6244049661 0.0179572627 5388.6891 + 44 -154.3164365355 0.374E-03 0.6245713792 0.0179492960 5570.5954 + 48 -154.3165395329 0.344E-03 0.6250896923 0.0179680062 5736.0881 + 49 -154.3165491663 0.337E-03 0.6251668145 0.0179701728 5748.4531 + 50 -154.3165139543 0.332E-03 0.6248858803 0.0179654645 5829.4949 + 52 -154.3165029736 0.321E-03 0.6247842124 0.0179648017 5981.8905 + 56 -154.3165965289 0.313E-03 0.6250491775 0.0179892268 5999.5741 + 58 -154.3165254894 0.309E-03 0.6247435439 0.0179746741 6405.8986 + 62 -154.3166555559 0.320E-03 0.6254748588 0.0179982632 6686.2261 + 74 -154.3168145873 0.285E-03 0.6260458756 0.0180347921 6752.2583 + 75 -154.3168414907 0.282E-03 0.6262110292 0.0180387708 6770.4270 + 76 -154.3168377692 0.277E-03 0.6263126742 0.0180352426 6904.8690 + 78 -154.3167848701 0.272E-03 0.6259377871 0.0180274314 7392.9950 + 87 -154.3166898587 0.260E-03 0.6253091101 0.0180125691 7493.4380 + 93 -154.3165716082 0.255E-03 0.6245036722 0.0179928868 7544.9430 + 96 -154.3165591065 0.252E-03 0.6243814878 0.0179916318 7557.0883 + 97 -154.3165534035 0.249E-03 0.6243253945 0.0179911041 7652.3024 + 100 -154.3165826367 0.242E-03 0.6244947515 0.0179963797 7768.2350 + 101 -154.3165959985 0.240E-03 0.6245385868 0.0179995011 7781.3410 + 103 -154.3166454587 0.237E-03 0.6248055836 0.0180081459 7814.9780 + 104 -154.3166496281 0.235E-03 0.6248391467 0.0180087519 7863.4483 + 105 -154.3166375415 0.233E-03 0.6248119977 0.0180056490 7928.4640 + 107 -154.3166224132 0.230E-03 0.6246728798 0.0180047242 7979.9032 + 109 -154.3165843688 0.228E-03 0.6245098322 0.0179965152 8025.5900 + 110 -154.3165655138 0.227E-03 0.6244336999 0.0179923209 8065.0560 + 111 -154.3165673174 0.225E-03 0.6244290645 0.0179924924 8105.9451 + 113 -154.3165750313 0.223E-03 0.6244237348 0.0179947615 8246.2140 + 117 -154.3165456164 0.218E-03 0.6241421521 0.0179925099 8421.4996 + 119 -154.3166039982 0.226E-03 0.6244766507 0.0180025432 8487.4720 + 122 -154.3165534678 0.221E-03 0.6242628396 0.0179913530 8508.4391 + 125 -154.3165297845 0.217E-03 0.6240099162 0.0179898011 8737.7700 + 131 -154.3165041845 0.207E-03 0.6237413822 0.0179883524 8781.2760 + 135 -154.3164874633 0.208E-03 0.6236583339 0.0179857803 8842.6800 + 136 -154.3165000945 0.206E-03 0.6237297167 0.0179881063 8890.4872 + 137 -154.3165149275 0.205E-03 0.6238051398 0.0179912610 9013.4112 + 142 -154.3165468118 0.204E-03 0.6240059038 0.0179963636 9032.8756 + 143 -154.3165351870 0.202E-03 0.6239428607 0.0179941087 9107.3346 + 145 -154.3165091218 0.201E-03 0.6237508631 0.0179904235 9163.1557 + 148 -154.3165001030 0.199E-03 0.6236757632 0.0179891339 9341.5412 +========== ================= =========== =============== =============== ================= + n_d = 3546873 + Using pt2-matching weight in selection + # PT2 weight 1.103075 0.9065571 + # Total weight 2.236238 0.9065571 + +.. >>>>> [ RES MEM : 50.654121 GB ] [ VIRT MEM : 54.774258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57219.911119 s ] [ CPU TIME: 4063130.048347 s ] <<<<< .. + +* Number of generators 2462503 + +.. >>>>> [ RES MEM : 50.654121 GB ] [ VIRT MEM : 54.774258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57219.916852 s ] [ CPU TIME: 4063130.460689 s ] <<<<< .. + +* Number of selectors 2462503 +* Number of comb teeth 100 +* pt2_n_tasks_max 247 + Using pt2-matching weight in selection + # PT2 weight 1.068036 0.9362984 + # Total weight 2.165205 0.9362984 +* Correlation ratio 0.8631836846912577 + +Summary at N_det = 2508018 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27352598 -154.21458348 +# Excit. (au) 0.00000000 0.05894250 +# Excit. (eV) 0.00000000 1.60390771 +# PT2 -0.10231075 0.00017725 -0.10191662 0.00019917 +# rPT2 -0.10050086 0.00017411 -0.10011563 0.00019565 +# +# E+PT2 -154.37583673 0.00017725 -154.31650010 0.00019917 +# E+rPT2 -154.37402684 0.00017411 -154.31469911 0.00019565 +# Excit. (au) 0.00000000 0.00025066 0.05933663 0.00026662 +# Excit. (eV) 0.00000000 0.00682092 1.61463245 0.00725507 +# ============ ============================= ============================= + + N_det = 2508018 + N_states = 2 + N_sop = 189654 + + * State 1 + < S^2 > = 1.592771359868721E-011 + E = -154.273525982775 + Variance = 0.627952093395830 + PT norm = 0.134196363000416 + PT2 = -0.102310745572940 + rPT2 = -0.100500859380471 + E+PT2 = -154.375836728348 +/- 1.772462388762167E-004 + E+rPT2 = -154.374026842156 +/- 1.741107371396913E-004 + + * State 2 + < S^2 > = 1.392608353016315E-011 + E = -154.214583484255 + Variance = 0.623675763245319 + PT norm = 0.134123577074727 + PT2 = -0.101916618727815 + rPT2 = -0.100115625335438 + E+PT2 = -154.316500102982 +/- 1.991716086825195E-004 + E+rPT2 = -154.314699109590 +/- 1.956519986752034E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.894249852082112E-002 1.60390770627977 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.933662536594606E-002 1.61463244818946 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.932773256586188E-002 1.61439046267911 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.199051554908 + Vee = 149.292154331910 + Vecp = 0.000000000000000E+000 + T = 154.183551633179 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.925618393386 + Vee = 149.158557836550 + Vecp = 0.000000000000000E+000 + T = 154.102657465537 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1150 -154.38059379 + -0.1358 -154.37795997 + -0.1680 -154.37710504 + -0.2170 -154.37721880 + -0.2861 -154.37855449 + -0.3854 -154.38188517 + -0.6140 -154.39726032 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1138 -154.32074876 0.05984502 1.62846671 + -0.1333 -154.31834988 0.05961009 1.62207386 + -0.1647 -154.31812932 0.05897572 1.60481161 + -0.2145 -154.31817912 0.05903968 1.60655204 + -0.2836 -154.31955591 0.05899858 1.60543388 + -0.3844 -154.32205828 0.05982689 1.62797327 + -0.6074 -154.33272636 0.06453396 1.75605905 + =========== =================== =================== =================== + +* Number of unique beta determinants 506160 +* Number of unique alpha determinants 506160 + +.. >>>>> [ RES MEM : 52.528961 GB ] [ VIRT MEM : 58.081261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58277.557341 s ] [ CPU TIME: 4135343.848066 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5572455 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.700186002999544 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1914757419 0.004913 0.226E-01 -153.6309418061 0.991466 0.210E+04 + 2 -154.2197868363 0.000836 0.190E-02 -153.9316013060 0.280997 0.305E+00 + 3 -154.2352378549 0.103201 0.308E-01 -154.2240599035 0.000119 0.324E-03 + 4 -154.2758953602 0.064794 0.404E-02 -154.2249490904 0.000020 0.110E-03 + 5 -154.2820390800 0.034572 0.155E-02 -154.2251471052 0.000004 0.250E-04 + 6 -154.2835091400 0.013445 0.722E-03 -154.2251982356 0.000001 0.354E-05 + 7 -154.2844208951 0.002924 0.227E-03 -154.2252083829 0.000000 0.792E-06 + 8 -154.2849173237 0.000592 0.807E-04 -154.2252103169 0.000000 0.248E-06 + 9 -154.2850683100 0.000155 0.234E-04 -154.2252108731 0.000000 0.682E-07 + 10 -154.2851133411 0.000052 0.797E-05 -154.2252110589 0.000000 0.136E-07 + 11 -154.2851313180 0.000013 0.204E-05 -154.2252110960 0.000000 0.305E-08 + 12 -154.2851362698 0.000003 0.591E-06 -154.2252111040 0.000000 0.810E-09 + 13 -154.2851374941 0.000001 0.207E-06 -154.2252111062 0.000000 0.227E-09 + 14 -154.2851379649 0.000000 0.471E-07 -154.2252111068 0.000000 0.777E-10 + 1 -154.2851379649 0.000000 0.471E-07 -154.2252111068 0.000000 0.777E-10 + 2 -154.2851380737 0.000000 0.173E-07 -154.2252111069 0.000000 0.231E-10 + 3 -154.2851381147 0.000000 0.852E-08 -154.2252111070 0.000000 0.858E-11 + 4 -154.2851381330 0.000000 0.260E-08 -154.2252111070 0.000000 0.253E-11 + 5 -154.2851381396 0.000000 0.776E-09 -154.2252111070 0.000000 0.629E-12 + 6 -154.2851381414 0.000000 0.300E-09 -154.2252111070 0.000000 0.168E-12 + 7 -154.2851381420 0.000000 0.875E-10 -154.2252111070 0.000000 0.510E-13 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 58.723618 GB ] [ VIRT MEM : 64.207870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80343.995280 s ] [ CPU TIME: 5640971.797014 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 52.329819 GB ] [ VIRT MEM : 57.813324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80344.869208 s ] [ CPU TIME: 5640978.996510 s ] <<<<< .. + +* Energy of state 1 -154.2851381420169 +* S^2 of state 1 0.3375011427821246E-09 +* Energy of state 2 -154.2252111070335 +* S^2 of state 2 0.3267694594348132E-13 +* Saved determinants 5572455 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.068036 0.9362984 + # Total weight 2.166518 0.9362984 + +.. >>>>> [ RES MEM : 51.597961 GB ] [ VIRT MEM : 56.126991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80481.390701 s ] [ CPU TIME: 5642653.422984 s ] <<<<< .. + +* Number of generators 5470147 + +.. >>>>> [ RES MEM : 51.597961 GB ] [ VIRT MEM : 56.126991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80481.403250 s ] [ CPU TIME: 5642654.313373 s ] <<<<< .. + +* Number of selectors 5470147 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2851381420169 +* PT2 Energy denominator -154.2252111070335 + +.. >>>>> [ RES MEM : 55.511292 GB ] [ VIRT MEM : 60.097240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80488.730317 s ] [ CPU TIME: 5642888.086300 s ] <<<<< .. + +* Number of generators 4176402 + +.. >>>>> [ RES MEM : 55.511292 GB ] [ VIRT MEM : 60.097240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80488.739488 s ] [ CPU TIME: 5642888.095397 s ] <<<<< .. + +* Number of selectors 4176402 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4561759 +* Number of fragmented tasks 11939 +* Number of threads for PT2 61 +* Memory (Gb) 114.3060567324609 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3758784024 0.286E-02 0.5726445057 0.0154641766 5636.8859 + 4 -154.3759326719 0.187E-02 0.5740339329 0.0154457144 8038.7711 + 8 -154.3759236632 0.835E-03 0.5741609595 0.0154480371 8181.5888 + 9 -154.3761720297 0.784E-03 0.5755427605 0.0154992035 8752.8043 + 12 -154.3768406273 0.710E-03 0.5792495190 0.0156207871 10003.7903 + 15 -154.3764535811 0.594E-03 0.5769819137 0.0155506786 10040.1701 + 17 -154.3765845863 0.528E-03 0.5776018308 0.0155776468 10488.2225 + 18 -154.3765129991 0.503E-03 0.5772012319 0.0155653804 10694.0566 + 19 -154.3766647172 0.497E-03 0.5780382503 0.0155958732 11695.0786 + 20 -154.3766057785 0.475E-03 0.5777574546 0.0155849817 12128.8124 + 24 -154.3764247692 0.484E-03 0.5763503201 0.0155611747 12631.7758 + 27 -154.3765798298 0.486E-03 0.5777100737 0.0155797441 13295.6911 + 28 -154.3766424363 0.473E-03 0.5780983944 0.0155911712 14152.1754 + 29 -154.3765649532 0.463E-03 0.5774768920 0.0155798000 14306.8655 + 30 -154.3765760028 0.447E-03 0.5774250277 0.0155842647 15946.6221 + 36 -154.3765717359 0.408E-03 0.5776336264 0.0155802846 16575.6792 + 41 -154.3765185464 0.384E-03 0.5775214773 0.0155666788 17209.6280 + 42 -154.3765550470 0.377E-03 0.5778522913 0.0155703719 17579.2203 + 46 -154.3765900970 0.346E-03 0.5777113496 0.0155836751 17608.1959 + 47 -154.3767101788 0.360E-03 0.5785631455 0.0156014692 18231.9191 + 51 -154.3766582110 0.341E-03 0.5782581126 0.0155925970 19334.6475 + 54 -154.3766989844 0.322E-03 0.5787758515 0.0155935122 19403.6577 + 58 -154.3766074445 0.313E-03 0.5780953235 0.0155808646 20261.7323 + 63 -154.3767172990 0.308E-03 0.5785111333 0.0156057375 20340.0135 + 68 -154.3767129576 0.306E-03 0.5784317817 0.0156072180 20420.5301 + 69 -154.3767172337 0.302E-03 0.5783854535 0.0156110502 20939.3327 + 71 -154.3767447761 0.296E-03 0.5785648547 0.0156164958 21463.7261 + 73 -154.3766721043 0.293E-03 0.5779620688 0.0156073982 21481.0758 + 75 -154.3767627827 0.290E-03 0.5785490857 0.0156213405 22382.9523 + 78 -154.3767569908 0.280E-03 0.5785454496 0.0156204051 22473.9818 + 85 -154.3767867185 0.256E-03 0.5788882143 0.0156202787 22630.5104 + 87 -154.3767752326 0.251E-03 0.5787779289 0.0156193667 22959.0951 + 89 -154.3767984616 0.247E-03 0.5788907258 0.0156239829 23007.0023 + 90 -154.3767560492 0.247E-03 0.5786416184 0.0156169617 23389.6381 + 93 -154.3767334083 0.240E-03 0.5784375082 0.0156146093 23641.8210 + 94 -154.3767054756 0.239E-03 0.5782552237 0.0156098344 24076.4876 + 100 -154.3767471260 0.235E-03 0.5783166214 0.0156218178 24130.7664 + 101 -154.3767314402 0.233E-03 0.5782503840 0.0156185745 24272.0383 + 103 -154.3767457164 0.228E-03 0.5783792875 0.0156199733 24333.7302 + 104 -154.3767834619 0.229E-03 0.5785903465 0.0156272610 24511.5476 + 105 -154.3767569007 0.228E-03 0.5784344534 0.0156230605 24729.4879 + 107 -154.3767570882 0.223E-03 0.5783399741 0.0156253334 24966.3473 + 111 -154.3767423002 0.218E-03 0.5781583853 0.0156245390 25707.2479 + 115 -154.3767972954 0.218E-03 0.5783453250 0.0156373336 25747.4327 + 116 -154.3767603931 0.218E-03 0.5780692762 0.0156327321 26304.8220 + 123 -154.3767764345 0.211E-03 0.5781980386 0.0156340675 26739.8433 + 125 -154.3768021169 0.209E-03 0.5783543888 0.0156384426 26755.8530 + 126 -154.3768301615 0.208E-03 0.5785166646 0.0156436517 26932.8749 + 127 -154.3768381599 0.207E-03 0.5785838727 0.0156446052 27154.0649 + 128 -154.3768522402 0.206E-03 0.5786796373 0.0156466162 27237.5517 + 129 -154.3768432678 0.204E-03 0.5786733435 0.0156439150 27465.4260 + 132 -154.3768584225 0.201E-03 0.5787191989 0.0156480452 27491.5340 + 133 -154.3768534626 0.198E-03 0.5786518628 0.0156479490 27801.3950 + 136 -154.3768581003 0.195E-03 0.5787925852 0.0156465585 27888.9305 + 137 -154.3768634004 0.194E-03 0.5788497507 0.0156467426 28143.4003 + 138 -154.3768638102 0.192E-03 0.5788191157 0.0156477421 28364.8126 + 140 -154.3769634976 0.195E-03 0.5793870044 0.0156648096 28422.2010 + 141 -154.3769733519 0.194E-03 0.5794669297 0.0156660408 28641.3208 + 143 -154.3769653784 0.192E-03 0.5794912826 0.0156632894 29013.1043 + 146 -154.3769521392 0.188E-03 0.5794073527 0.0156606332 29288.6476 + 147 -154.3769512150 0.185E-03 0.5794525341 0.0156591312 29319.3757 + 148 -154.3769546896 0.183E-03 0.5794439519 0.0156602578 29892.9579 + 149 -154.3769488066 0.182E-03 0.5794521695 0.0156580744 29909.0300 + 151 -154.3769198420 0.181E-03 0.5793595925 0.0156511964 29940.4651 + 155 -154.3769407076 0.177E-03 0.5795665787 0.0156522335 30023.5519 + 156 -154.3769429565 0.176E-03 0.5796296847 0.0156514645 30540.7140 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 59.253719 GB ] [ VIRT MEM : 64.903423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111057.214773 s ] [ CPU TIME: 7501161.862483 s ] <<<<< .. + +* Number of generators 1304944 + +.. >>>>> [ RES MEM : 59.253719 GB ] [ VIRT MEM : 64.903423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111057.217767 s ] [ CPU TIME: 7501161.865424 s ] <<<<< .. + +* Number of selectors 1304944 +* Number of comb teeth 100 +* pt2_n_tasks_max 131 +* Number of tasks 1418124 +* Number of fragmented tasks 6986 +* Number of threads for PT2 59 +* Memory (Gb) 110.4998767371476 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3154360745 0.354E-03 0.5675048774 0.0154656256 2608.9646 + 4 -154.3172239159 0.197E-02 0.5764057043 0.0158094338 2985.0873 + 5 -154.3164019907 0.177E-02 0.5716441518 0.0156698301 3398.6478 + 6 -154.3168112282 0.150E-02 0.5740799467 0.0157342468 3638.7105 + 7 -154.3170134551 0.129E-02 0.5751987169 0.0157696353 3989.9209 + 8 -154.3167911045 0.116E-02 0.5746157298 0.0157145335 4270.5587 + 9 -154.3169260262 0.104E-02 0.5759838321 0.0157233811 4615.5852 + 12 -154.3169782898 0.854E-03 0.5760564631 0.0157391452 5168.7581 + 14 -154.3169274727 0.804E-03 0.5745023022 0.0157685280 5436.3235 + 17 -154.3172501370 0.757E-03 0.5768195208 0.0158197403 5498.5472 + 18 -154.3169958032 0.704E-03 0.5755624708 0.0157687857 5877.4526 + 19 -154.3171428056 0.682E-03 0.5764816716 0.0157956725 5956.2188 + 20 -154.3169054014 0.646E-03 0.5754262983 0.0157436032 6343.2572 + 21 -154.3168936038 0.615E-03 0.5754048502 0.0157405997 6635.7141 + 24 -154.3169193422 0.563E-03 0.5754433176 0.0157473129 7239.0471 + 28 -154.3168874969 0.502E-03 0.5753663076 0.0157410228 7383.4788 + 29 -154.3168566070 0.485E-03 0.5752275265 0.0157330895 7417.4452 + 30 -154.3168461633 0.470E-03 0.5752664700 0.0157292635 7734.0728 + 32 -154.3169093212 0.443E-03 0.5757970933 0.0157386635 8117.3807 + 34 -154.3168531989 0.411E-03 0.5752487621 0.0157378236 8479.5411 + 36 -154.3169272583 0.412E-03 0.5754806996 0.0157571328 8484.3243 + 37 -154.3169528541 0.408E-03 0.5752901381 0.0157696395 8584.0932 + 41 -154.3168683456 0.401E-03 0.5749616709 0.0157486646 8830.8009 + 42 -154.3168202796 0.395E-03 0.5747338177 0.0157389162 9052.5211 + 43 -154.3167714094 0.384E-03 0.5744598353 0.0157297580 9217.2774 + 44 -154.3167423080 0.377E-03 0.5743298580 0.0157236744 9459.1991 + 48 -154.3169548799 0.365E-03 0.5754987836 0.0157620508 9460.7986 + 49 -154.3169391955 0.354E-03 0.5753161118 0.0157617096 9613.6103 + 50 -154.3168990899 0.349E-03 0.5751807409 0.0157521995 9651.6414 + 51 -154.3168558354 0.351E-03 0.5748469577 0.0157453229 9825.7392 + 52 -154.3168572785 0.344E-03 0.5748641360 0.0157455653 10022.1725 + 53 -154.3168999957 0.341E-03 0.5751663360 0.0157514651 10926.2805 + 63 -154.3169013875 0.296E-03 0.5753888750 0.0157457970 10947.6406 + 68 -154.3167899786 0.274E-03 0.5748939947 0.0157206989 11017.9689 + 73 -154.3168921106 0.267E-03 0.5754430906 0.0157400314 11060.2121 + 74 -154.3169025597 0.264E-03 0.5754613259 0.0157425444 11308.0706 + 76 -154.3169275538 0.261E-03 0.5756511604 0.0157465213 11367.7312 + 77 -154.3169226974 0.258E-03 0.5755900861 0.0157466026 11422.5455 + 78 -154.3168896441 0.257E-03 0.5753352157 0.0157419231 11847.5854 + 84 -154.3169405486 0.257E-03 0.5756120575 0.0157513927 11887.5217 + 85 -154.3169345587 0.257E-03 0.5756060839 0.0157490281 11970.5610 + 86 -154.3169708418 0.256E-03 0.5758724034 0.0157537057 12060.3400 + 87 -154.3169755552 0.253E-03 0.5759342480 0.0157535705 12128.5737 + 89 -154.3169600008 0.248E-03 0.5760028322 0.0157473599 12258.9658 + 91 -154.3169892476 0.240E-03 0.5760536170 0.0157560397 12373.3303 + 92 -154.3169700599 0.238E-03 0.5759283030 0.0157534234 12855.9432 + 101 -154.3169661532 0.222E-03 0.5760948587 0.0157483446 12874.6496 + 103 -154.3169928224 0.218E-03 0.5762691202 0.0157519160 12963.3332 + 104 -154.3170051341 0.216E-03 0.5763241833 0.0157539689 13134.4542 + 105 -154.3170188499 0.216E-03 0.5763505286 0.0157579520 13146.9854 + 106 -154.3170179233 0.214E-03 0.5764018845 0.0157562555 13201.5077 + 107 -154.3170086155 0.212E-03 0.5763552031 0.0157542601 13369.4943 + 110 -154.3170202680 0.210E-03 0.5764306738 0.0157557972 13410.0698 + 111 -154.3170211455 0.208E-03 0.5764259541 0.0157560423 13441.6994 + 113 -154.3169953540 0.206E-03 0.5763206855 0.0157502092 13534.7753 + 114 -154.3169915343 0.204E-03 0.5762612703 0.0157500388 13546.2883 + 115 -154.3169945108 0.202E-03 0.5763002987 0.0157507572 13806.9662 + 117 -154.3170120765 0.201E-03 0.5766203742 0.0157494475 13923.7096 + 122 -154.3170290745 0.199E-03 0.5767530359 0.0157516016 13962.8389 + 123 -154.3170024538 0.199E-03 0.5765723333 0.0157472741 14750.3052 + 134 -154.3170816476 0.195E-03 0.5771181482 0.0157589653 14816.6642 + 137 -154.3170832856 0.189E-03 0.5771536730 0.0157585080 15032.1812 + 140 -154.3170990424 0.186E-03 0.5772892561 0.0157607006 15035.6549 + 141 -154.3171455383 0.190E-03 0.5775331276 0.0157693659 15048.6402 + 142 -154.3171303392 0.192E-03 0.5774421238 0.0157667944 15177.7621 + 146 -154.3171054963 0.192E-03 0.5772628821 0.0157630854 15255.5914 + 147 -154.3171161040 0.191E-03 0.5773136475 0.0157651820 15309.3839 + 148 -154.3171129113 0.189E-03 0.5772667949 0.0157652542 15394.6521 + 149 -154.3170916010 0.190E-03 0.5770721117 0.0157631239 15421.3593 + 151 -154.3171147544 0.189E-03 0.5771994995 0.0157678082 15511.6722 + 152 -154.3171326424 0.189E-03 0.5773261628 0.0157706196 15613.2253 + 154 -154.3171199552 0.188E-03 0.5772691658 0.0157680628 15764.0589 + 155 -154.3171187766 0.186E-03 0.5772478921 0.0157683524 15830.2444 + 157 -154.3170688272 0.185E-03 0.5768822127 0.0157612335 15891.3386 + 159 -154.3170732944 0.182E-03 0.5769104143 0.0157619106 15945.3402 + 160 -154.3170703053 0.181E-03 0.5768785157 0.0157615460 15950.0187 + 161 -154.3170804692 0.180E-03 0.5769192942 0.0157638420 16051.3916 + 162 -154.3170982515 0.180E-03 0.5770415945 0.0157666341 16107.3434 +========== ================= =========== =============== =============== ================= + n_d = 7880641 + Using pt2-matching weight in selection + # PT2 weight 1.068036 0.9362984 + # Total weight 2.166518 0.9362984 + +.. >>>>> [ RES MEM : 54.749836 GB ] [ VIRT MEM : 59.260609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127190.897787 s ] [ CPU TIME: 8449054.615487 s ] <<<<< .. + +* Number of generators 5470147 + +.. >>>>> [ RES MEM : 54.749836 GB ] [ VIRT MEM : 59.260609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127190.909900 s ] [ CPU TIME: 8449054.627523 s ] <<<<< .. + +* Number of selectors 5470147 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.027908 0.9728499 + # Total weight 2.085119 0.9728499 +* Correlation ratio 0.8771989365838336 + +Summary at N_det = 5572455 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.28513814 -154.22521111 +# Excit. (au) 0.00000000 0.05992703 +# Excit. (eV) 0.00000000 1.63069832 +# PT2 -0.09180481 0.00017624 -0.09188155 0.00017852 +# rPT2 -0.09039008 0.00017353 -0.09045552 0.00017575 +# +# E+PT2 -154.37694296 0.00017624 -154.31709266 0.00017852 +# E+rPT2 -154.37552822 0.00017353 -154.31566663 0.00017575 +# Excit. (au) 0.00000000 0.00024924 0.05985030 0.00025086 +# Excit. (eV) 0.00000000 0.00678227 1.62861022 0.00682617 +# ============ ============================= ============================= + + N_det = 5572455 + N_states = 2 + N_sop = 348176 + + * State 1 + < S^2 > = 3.375011427821246E-010 + E = -154.285138142017 + Variance = 0.579629684677898 + PT norm = 0.125105813347294 + PT2 = -9.180481448180143E-002 + rPT2 = -9.039007739134958E-002 + E+PT2 = -154.376942956499 +/- 1.762419647188004E-004 + E+rPT2 = -154.375528219408 +/- 1.735260282421658E-004 + + * State 2 + < S^2 > = 3.267694594348132E-014 + E = -154.225211107034 + Variance = 0.577052403165010 + PT norm = 0.125558717051689 + PT2 = -9.188155057864252E-002 + rPT2 = -9.045552007999630E-002 + E+PT2 = -154.317092657612 +/- 1.785161745121020E-004 + E+rPT2 = -154.315666627114 +/- 1.757455474628989E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.992703498338869E-002 1.63069831847053 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.985029888654762E-002 1.62861022210268 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.986159229476584E-002 1.62891753151314 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.225660365965 + Vee = 149.282913033665 + Vecp = 0.000000000000000E+000 + T = 154.207789583238 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.920800945514 + Vee = 149.129569452946 + Vecp = 0.000000000000000E+000 + T = 154.116200778490 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1005 -154.38895049 + -0.1150 -154.38410977 + -0.1358 -154.38059613 + -0.1680 -154.37879265 + -0.2170 -154.37823385 + -0.2861 -154.37902167 + -0.3854 -154.38173372 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1001 -154.32472629 0.06422420 1.74763005 + -0.1138 -154.32243189 0.06167787 1.67834111 + -0.1333 -154.31997117 0.06062497 1.64968998 + -0.1647 -154.31907377 0.05971888 1.62503407 + -0.2145 -154.31873373 0.05950013 1.61908160 + -0.2836 -154.31970930 0.05931237 1.61397254 + -0.3844 -154.32181165 0.05992207 1.63056329 + =========== =================== =================== =================== + +* Number of unique beta determinants 1023189 +* Number of unique alpha determinants 1023189 + +.. >>>>> [ RES MEM : 59.731525 GB ] [ VIRT MEM : 66.945942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132168.802059 s ] [ CPU TIME: 8788546.863632 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 13453108 +* Number of threads for diagonalization 72 +* Memory(Gb) 22.51098620146513 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2851381451 0.000000 0.248E-02 -154.2252111071 0.000000 0.222E-02 + 2 -154.2964586303 0.000001 0.325E-03 -154.2354365843 0.000000 0.272E-03 + 3 -154.2968715649 0.000001 0.522E-04 -154.2357604452 0.000000 0.411E-04 + 4 -154.2969655656 0.000000 0.553E-05 -154.2358344004 0.000000 0.515E-05 + 5 -154.2969847409 0.000000 0.108E-05 -154.2358515310 0.000000 0.168E-05 + 6 -154.2969881692 0.000000 0.227E-06 -154.2358560533 0.000000 0.463E-06 + 7 -154.2969889595 0.000000 0.630E-07 -154.2358572313 0.000000 0.727E-07 + 8 -154.2969891791 0.000000 0.182E-07 -154.2358574528 0.000000 0.189E-07 + 9 -154.2969892450 0.000000 0.642E-08 -154.2358575011 0.000000 0.572E-08 + 10 -154.2969892634 0.000000 0.279E-08 -154.2358575177 0.000000 0.133E-08 + 11 -154.2969892703 0.000000 0.761E-09 -154.2358575223 0.000000 0.339E-09 + 12 -154.2969892728 0.000000 0.215E-09 -154.2358575234 0.000000 0.939E-10 + 13 -154.2969892735 0.000000 0.705E-10 -154.2358575237 0.000000 0.313E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 74.143696 GB ] [ VIRT MEM : 81.707348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196563.834816 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 59.309349 GB ] [ VIRT MEM : 66.270321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196565.599165 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2969892734836 +* S^2 of state 1 0.1271455046340168E-10 +* Energy of state 2 -154.2358575237002 +* S^2 of state 2 0.4150251231243246E-12 +* Saved determinants 13453108 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.027908 0.9728499 + # Total weight 2.087108 0.9728499 + +.. >>>>> [ RES MEM : 57.717968 GB ] [ VIRT MEM : 62.631233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196890.057099 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 13192060 + +.. >>>>> [ RES MEM : 57.717968 GB ] [ VIRT MEM : 62.631233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196890.086750 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 13192060 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2969892734836 +* PT2 Energy denominator -154.2358575237002 + +.. >>>>> [ RES MEM : 67.004539 GB ] [ VIRT MEM : 71.885639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196907.433400 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 9820924 + +.. >>>>> [ RES MEM : 67.004539 GB ] [ VIRT MEM : 71.885639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196907.454674 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 9820924 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10225156 +* Number of fragmented tasks 12724 +* Number of threads for PT2 21 +* Memory (Gb) 99.36643861785531 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3773522747 0.221E-02 0.5248560006 0.0132014311 12891.3462 + 4 -154.3773361696 0.143E-02 0.5253762904 0.0131799045 15154.9599 + 5 -154.3779565314 0.128E-02 0.5301186550 0.0132629495 16709.9337 + 6 -154.3776427273 0.107E-02 0.5277510816 0.0132155564 19085.4116 + 7 -154.3776765488 0.885E-03 0.5276848498 0.0132313302 20856.1805 + 8 -154.3774326735 0.803E-03 0.5256681305 0.0132049215 22244.1611 + 9 -154.3775011753 0.714E-03 0.5259737374 0.0132154259 24985.3077 + 12 -154.3773117648 0.574E-03 0.5240417496 0.0132026344 26136.0100 + 13 -154.3772298806 0.533E-03 0.5235239855 0.0131910086 27267.0835 + 14 -154.3773397768 0.505E-03 0.5242717649 0.0132073675 28018.8006 + 15 -154.3772833437 0.473E-03 0.5234874719 0.0132076676 30190.6929 + 17 -154.3773562964 0.421E-03 0.5240266884 0.0132165302 30584.2615 + 18 -154.3773019644 0.411E-03 0.5237950970 0.0132055634 31398.0994 + 19 -154.3773843778 0.398E-03 0.5240496516 0.0132255787 33214.1970 + 20 -154.3775797077 0.426E-03 0.5251508025 0.0132600129 34920.7006 + 22 -154.3776556876 0.426E-03 0.5255061136 0.0132753047 35385.2396 + 23 -154.3776422464 0.407E-03 0.5252947749 0.0132775595 35829.1437 + 24 -154.3776835028 0.392E-03 0.5257278577 0.0132833054 36827.2618 + 25 -154.3777241145 0.364E-03 0.5261144599 0.0132862148 37329.5927 + 26 -154.3775306299 0.401E-03 0.5251894167 0.0132506250 37529.7942 + 27 -154.3777339225 0.437E-03 0.5262402692 0.0132888072 39298.4375 + 28 -154.3777675197 0.434E-03 0.5264121528 0.0132953296 40177.9369 + 29 -154.3778265894 0.423E-03 0.5266295289 0.0133070302 41412.5347 + 30 -154.3777143002 0.424E-03 0.5260428740 0.0132848104 42899.7660 + 32 -154.3778011033 0.417E-03 0.5268786804 0.0132951461 43824.2699 + 33 -154.3777416735 0.408E-03 0.5265760183 0.0132842371 45288.1198 + 34 -154.3777716232 0.389E-03 0.5269516154 0.0132857440 46443.7252 + 35 -154.3776820144 0.389E-03 0.5264403758 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0.0133447559 ********** + 194 -154.3780974704 0.169E-03 0.5286770915 0.0133420769 ********** + 198 -154.3780896617 0.165E-03 0.5286565900 0.0133399087 ********** + 199 -154.3781045020 0.165E-03 0.5287308410 0.0133425867 ********** + 201 -154.3781244976 0.164E-03 0.5288274034 0.0133464172 ********** + 202 -154.3781354486 0.163E-03 0.5289365741 0.0133472924 ********** + 203 -154.3781374811 0.163E-03 0.5289316823 0.0133481406 ********** + 204 -154.3781276113 0.162E-03 0.5288668231 0.0133464125 ********** + 205 -154.3781372087 0.162E-03 0.5289315155 0.0133477374 ********** +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 66.690739 GB ] [ VIRT MEM : 74.305855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302881.599494 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 3392733 + +.. >>>>> [ RES MEM : 66.690739 GB ] [ VIRT MEM : 74.305855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302881.607033 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 3392733 +* Number of comb teeth 100 +* pt2_n_tasks_max 340 +* Number of tasks 3634807 +* Number of fragmented tasks 7364 +* Number of threads for PT2 22 +* Memory (Gb) 103.4597577412054 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3196628328 0.140E-02 0.5343629040 0.0141188649 8303.0662 + 4 -154.3188128658 0.143E-02 0.5316967984 0.0139077249 9419.4498 + 5 -154.3187818722 0.109E-02 0.5326223183 0.0138768691 10681.3420 + 6 -154.3183274463 0.999E-03 0.5303467091 0.0137792557 11786.7514 + 7 -154.3182153589 0.858E-03 0.5289689038 0.0137703248 12469.5104 + 8 -154.3178467698 0.851E-03 0.5263820809 0.0137159507 13737.1775 + 9 -154.3176223789 0.779E-03 0.5253619682 0.0136734444 15005.5049 + 11 -154.3174160243 0.671E-03 0.5238713852 0.0136409027 15067.2520 + 12 -154.3174414625 0.593E-03 0.5244921876 0.0136355484 16121.9767 + 13 -154.3174850385 0.523E-03 0.5251603762 0.0136321813 16176.2917 + 14 -154.3174390812 0.486E-03 0.5246919927 0.0136281247 17608.4713 + 15 -154.3172174698 0.505E-03 0.5237484436 0.0135810718 17650.9819 + 16 -154.3170592668 0.502E-03 0.5222548075 0.0135670485 17772.4382 + 17 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78 -154.3174044723 0.288E-03 0.5252541399 0.0136052324 37466.7680 + 79 -154.3173871214 0.285E-03 0.5250913378 0.0136033725 38124.7304 + 82 -154.3174344316 0.283E-03 0.5254519697 0.0136110061 38372.6534 + 83 -154.3174682939 0.282E-03 0.5256078363 0.0136178120 38657.1347 + 84 -154.3174771615 0.279E-03 0.5256025363 0.0136208645 39263.6502 + 86 -154.3175121070 0.277E-03 0.5259264542 0.0136243721 39384.8467 + 88 -154.3175262655 0.271E-03 0.5260241724 0.0136266449 39577.0513 + 89 -154.3175293254 0.268E-03 0.5261179463 0.0136254101 39876.8638 + 91 -154.3176150112 0.270E-03 0.5266898886 0.0136385670 40140.5710 + 92 -154.3176982819 0.270E-03 0.5271908810 0.0136526021 40422.4319 + 94 -154.3177221121 0.267E-03 0.5272015009 0.0136595268 40489.6055 + 95 -154.3177082425 0.265E-03 0.5270932147 0.0136576481 40626.4519 + 96 -154.3177494863 0.265E-03 0.5273093245 0.0136658657 40762.9271 + 97 -154.3177394156 0.262E-03 0.5272347816 0.0136643024 41344.9490 + 100 -154.3177021244 0.255E-03 0.5269617351 0.0136595698 41483.1429 + 103 -154.3177384190 0.261E-03 0.5271986306 0.0136649245 41915.8555 + 104 -154.3177139492 0.260E-03 0.5270498342 0.0136608285 42290.0865 + 105 -154.3177439851 0.259E-03 0.5271872164 0.0136670050 43594.8661 + 113 -154.3176242912 0.255E-03 0.5261695303 0.0136555168 43648.5237 + 114 -154.3175913076 0.249E-03 0.5260260971 0.0136488699 44119.2331 + 118 -154.3176039355 0.242E-03 0.5261506302 0.0136503724 44880.1495 + 122 -154.3175397306 0.240E-03 0.5257331438 0.0136408393 44932.0962 + 123 -154.3175931838 0.240E-03 0.5260846248 0.0136496503 45478.7361 + 124 -154.3175649800 0.239E-03 0.5259312533 0.0136444642 45623.9244 + 125 -154.3175686448 0.238E-03 0.5259428505 0.0136450918 45901.9054 + 126 -154.3175510944 0.236E-03 0.5258623684 0.0136413222 46343.8147 + 128 -154.3175659732 0.233E-03 0.5259521512 0.0136439716 46519.0047 + 131 -154.3175069336 0.230E-03 0.5255875442 0.0136335450 46768.4519 + 133 -154.3174978101 0.227E-03 0.5255755821 0.0136311293 46784.0080 + 134 -154.3174788318 0.226E-03 0.5254793610 0.0136274161 47141.8198 + 135 -154.3174787978 0.224E-03 0.5254892240 0.0136268497 47214.4212 + 136 -154.3174734817 0.223E-03 0.5254638590 0.0136252945 47331.5923 + 137 -154.3174530122 0.223E-03 0.5253560354 0.0136214629 47608.2782 + 138 -154.3174865056 0.224E-03 0.5255823271 0.0136269611 47896.8949 + 139 -154.3174789943 0.222E-03 0.5255492166 0.0136254230 48136.8122 + 141 -154.3175371429 0.224E-03 0.5258626554 0.0136355393 48239.2330 + 142 -154.3175379953 0.224E-03 0.5258665415 0.0136357196 48277.1062 + 143 -154.3175142340 0.224E-03 0.5256740513 0.0136328545 48889.1096 + 146 -154.3175057118 0.222E-03 0.5255666738 0.0136333787 49411.0019 + 148 -154.3174981184 0.220E-03 0.5254884315 0.0136326488 49627.3130 + 149 -154.3174952670 0.219E-03 0.5254955509 0.0136314057 49983.3675 + 151 -154.3175328671 0.214E-03 0.5258415074 0.0136350304 50074.3495 + 152 -154.3175636523 0.214E-03 0.5260267791 0.0136402582 50328.7252 + 153 -154.3175551006 0.213E-03 0.5259585383 0.0136390410 50390.0892 + 154 -154.3175439523 0.212E-03 0.5258907516 0.0136375027 50719.2209 + 155 -154.3175512934 0.211E-03 0.5259212276 0.0136393543 51019.0538 + 156 -154.3175334495 0.210E-03 0.5258161612 0.0136360583 51058.6245 + 158 -154.3175347245 0.208E-03 0.5258058265 0.0136366600 51155.3111 + 159 -154.3175285012 0.207E-03 0.5258023559 0.0136348103 51731.8651 + 160 -154.3175254883 0.206E-03 0.5257604391 0.0136349982 51830.9280 + 163 -154.3175131810 0.202E-03 0.5256743530 0.0136324630 51965.7161 + 165 -154.3175311766 0.200E-03 0.5257452489 0.0136362983 52236.2274 + 168 -154.3175295369 0.197E-03 0.5256812191 0.0136378076 52485.5123 + 169 -154.3175477850 0.197E-03 0.5257866958 0.0136410501 52664.7098 + 170 -154.3175634762 0.196E-03 0.5258758608 0.0136437385 53153.3279 + 171 -154.3175783439 0.196E-03 0.5260063340 0.0136452624 53384.4837 + 172 -154.3175895891 0.195E-03 0.5260384651 0.0136481246 53658.8941 + 175 -154.3176096418 0.192E-03 0.5262242264 0.0136502255 53899.6855 + 176 -154.3176004295 0.191E-03 0.5261573408 0.0136488119 53945.8454 + 177 -154.3176063463 0.190E-03 0.5261692824 0.0136503369 54195.2300 + 181 -154.3176239967 0.189E-03 0.5262803700 0.0136532512 54576.5144 + 182 -154.3176147091 0.190E-03 0.5262883282 0.0136498465 54580.0257 + 184 -154.3175906308 0.189E-03 0.5261710985 0.0136452009 54995.8041 + 188 -154.3176178778 0.185E-03 0.5262586018 0.0136517173 55157.6342 + 189 -154.3176029832 0.185E-03 0.5261783340 0.0136489239 55280.9791 + 190 -154.3175987507 0.184E-03 0.5261905152 0.0136474611 55766.1393 + 192 -154.3175846027 0.183E-03 0.5261484342 0.0136441031 55917.6644 + 194 -154.3175886570 0.181E-03 0.5261507194 0.0136455010 56213.2023 + 197 -154.3176109407 0.178E-03 0.5263637931 0.0136476700 56516.2780 + 198 -154.3176196007 0.177E-03 0.5263974889 0.0136498162 56721.5886 + 201 -154.3176110306 0.175E-03 0.5263059516 0.0136492498 56730.6865 + 203 -154.3176301614 0.174E-03 0.5264383665 0.0136522300 57051.2646 + 204 -154.3176226960 0.174E-03 0.5263726984 0.0136515778 57122.8974 + 207 -154.3176726159 0.175E-03 0.5266456191 0.0136612594 57451.3907 + 208 -154.3176681823 0.174E-03 0.5266168084 0.0136605255 57723.2554 + 212 -154.3176611754 0.171E-03 0.5265512699 0.0136596343 57755.9243 + 213 -154.3176663222 0.170E-03 0.5266150580 0.0136597541 58029.4386 + 214 -154.3176715544 0.169E-03 0.5266573417 0.0136604550 58389.1554 + 215 -154.3176809695 0.169E-03 0.5266960858 0.0136623711 58454.5228 + 218 -154.3176492321 0.168E-03 0.5265226492 0.0136567241 58726.5706 + 220 -154.3176394076 0.166E-03 0.5264623093 0.0136547762 58782.0943 + 221 -154.3176282114 0.166E-03 0.5263843819 0.0136530694 58948.1874 + 222 -154.3176363277 0.166E-03 0.5264698277 0.0136538089 59028.8735 + 224 -154.3176425247 0.165E-03 0.5265563923 0.0136540083 59135.7097 + 226 -154.3176641223 0.162E-03 0.5267232752 0.0136569614 59411.7117 + 227 -154.3176726782 0.162E-03 0.5268108284 0.0136577657 59448.6343 + 228 -154.3176810282 0.161E-03 0.5268595411 0.0136591965 59557.7870 +========== ================= =========== =============== =============== ================= + n_d = 19025567 + Using pt2-matching weight in selection + # PT2 weight 1.027908 0.9728499 + # Total weight 2.087108 0.9728499 + +.. >>>>> [ RES MEM : 63.369946 GB ] [ VIRT MEM : 68.249821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362482.694009 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 13192060 + +.. >>>>> [ RES MEM : 63.369946 GB ] [ VIRT MEM : 68.249821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362482.723145 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 13192060 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9903141 1.009781 + # Total weight 2.010776 1.009781 +* Correlation ratio 0.8914343107325258 + +Summary at N_det = 13453108 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29698927 -154.23585752 +# Excit. (au) 0.00000000 0.06113175 +# Excit. (eV) 0.00000000 1.66348029 +# PT2 -0.08114794 0.00016160 -0.08182350 0.00016112 +# rPT2 -0.08007906 0.00015947 -0.08072092 0.00015895 +# +# E+PT2 -154.37813721 0.00016160 -154.31768103 0.00016112 +# E+rPT2 -154.37706833 0.00015947 -154.31657845 0.00015895 +# Excit. (au) 0.00000000 0.00022854 0.06045618 0.00022820 +# Excit. (eV) 0.00000000 0.00621891 1.64509711 0.00620959 +# ============ ============================= ============================= + + N_det = 13453108 + N_states = 2 + N_sop = 706333 + + * State 1 + < S^2 > = 1.271455046340168E-011 + E = -154.296989273484 + Variance = 0.528931515479606 + PT norm = 0.115532408582556 + PT2 = -8.114793521871549E-002 + rPT2 = -8.007906093942395E-002 + E+PT2 = -154.378137208702 +/- 1.616026422183958E-004 + E+rPT2 = -154.377068334423 +/- 1.594740248078944E-004 + + * State 2 + < S^2 > = 4.150251231243246E-013 + E = -154.235857523700 + Variance = 0.526859541072251 + PT norm = 0.116872565417827 + PT2 = -8.182350453386966E-002 + rPT2 = -8.072092160024910E-002 + E+PT2 = -154.317681028234 +/- 1.611176644720574E-004 + E+rPT2 = -154.316578445300 +/- 1.589465818697697E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.113174978341362E-002 1.66348029073366 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.045618046825946E-002 1.64509710614031 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.048988912257869E-002 1.64601436570323 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.244138290662 + Vee = 149.267090544279 + Vecp = 0.000000000000000E+000 + T = 154.230238865855 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.920480503094 + Vee = 149.102541309683 + Vecp = 0.000000000000000E+000 + T = 154.132262062666 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0904 -154.38902942 + -0.1005 -154.38899344 + -0.1150 -154.38603332 + -0.1358 -154.38274488 + -0.1680 -154.38049291 + -0.2170 -154.37942279 + -0.2861 -154.37973239 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0905 -154.32413939 0.06489003 1.76574826 + -0.1001 -154.32441037 0.06458307 1.75739565 + -0.1138 -154.32315196 0.06288135 1.71108945 + -0.1333 -154.32110574 0.06163914 1.67728709 + -0.1647 -154.31994382 0.06054909 1.64762524 + -0.2145 -154.31933454 0.06008825 1.63508510 + -0.2836 -154.31998461 0.05974778 1.62582060 + =========== =================== =================== =================== + +* Number of unique beta determinants 2031652 +* Number of unique alpha determinants 2031652 + +.. >>>>> [ RES MEM : 77.622856 GB ] [ VIRT MEM : 88.216694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385420.088276 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 32478679 +* Number of threads for diagonalization 72 +* Memory(Gb) 52.34486347809434 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.2969892740 0.000000 0.196E-02 -154.2358575250 0.000000 0.193E-02 + 2 -154.3065913971 0.000000 0.241E-03 -154.2449476394 0.000000 0.244E-03 diff --git a/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..0cfee35 --- /dev/null +++ b/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.scf.out @@ -0,0 +1,528 @@ +Date: 01/03/2021 09:00:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.108:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001031 s ] [ CPU TIME: 0.057144 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034035 s ] [ CPU TIME: 0.057907 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042358 s ] [ CPU TIME: 0.058592 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056772 s ] [ CPU TIME: 0.059401 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057263 s ] [ CPU TIME: 0.059755 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115387 s ] [ CPU TIME: 1.502480 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122941 s ] [ CPU TIME: 1.834352 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129700 s ] [ CPU TIME: 2.158691 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133260 s ] [ CPU TIME: 2.377257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137614 s ] [ CPU TIME: 2.667756 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144886 s ] [ CPU TIME: 3.175407 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147582 s ] [ CPU TIME: 3.364929 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150233 s ] [ CPU TIME: 3.550465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152365 s ] [ CPU TIME: 3.698666 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164270 s ] [ CPU TIME: 4.541197 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021442 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185324 s ] [ CPU TIME: 6.022817 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023197 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187781 s ] [ CPU TIME: 6.195964 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289558 s ] [ CPU TIME: 13.350445 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290188 s ] [ CPU TIME: 13.395855 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290767 s ] [ CPU TIME: 13.437803 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038345 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321270 s ] [ CPU TIME: 15.597949 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344421 s ] [ CPU TIME: 17.250677 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.051899 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.345029 s ] [ CPU TIME: 17.294556 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 7829.37181000000 s + wall time : 124.978992938995 s ( x 62.6455024631353 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.517509 GB ] [ VIRT MEM : 12.965759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.870794 s ] [ CPU TIME: 8028.973732 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.889650 s ] [ CPU TIME: 8030.325565 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.523849 GB ] [ VIRT MEM : 12.982750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.890025 s ] [ CPU TIME: 8030.352548 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.667649 s ] [ CPU TIME: 8061.624472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.531956 GB ] [ VIRT MEM : 12.984642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.667945 s ] [ CPU TIME: 8061.646264 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.535450 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.334987 s ] [ CPU TIME: 8248.006898 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.536572 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.344869 s ] [ CPU TIME: 8248.408294 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.352067 s ] [ CPU TIME: 8248.702189 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.352593 s ] [ CPU TIME: 8248.724368 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.537712 GB ] [ VIRT MEM : 12.988552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.353116 s ] [ CPU TIME: 8248.745545 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.537720 GB ] [ VIRT MEM : 13.011997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.353385 s ] [ CPU TIME: 8248.756618 s ] <<<<< .. + + Energy of the guess = -139.766107882912 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1 + 2 -153.4614134079 -0.5960728281 0.1555545894 0.0000000000 2 + 3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3 + 4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4 + 5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5 + 6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6 + 7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7 + 8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8 + 9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0 + 10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1 + 11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0 + 12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1 + 13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0 + 14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1 + 15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0 + 16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.558571 GB ] [ VIRT MEM : 13.015907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.708100 s ] [ CPU TIME: 12033.147199 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3212793141 + 2 -11.3212343608 + 3 -11.1916549700 + 4 -11.1916174746 + 5 -1.1793097720 + 6 -0.9036462893 + 7 -0.8572581541 + 8 -0.7526224559 + 9 -0.6662976282 + 10 -0.5567721432 + 11 -0.5424561376 + 12 -0.4993529267 + 13 -0.4805345097 + 14 -0.2236066823 + 15 0.0210281574 + 16 0.0297192556 + 17 0.0325697868 + 18 0.0391261849 + 19 0.0487504715 + 20 0.0963132567 + 21 0.1004598800 + 22 0.1095747812 + 23 0.1100499698 + 24 0.1156468766 + 25 0.1217935418 + 26 0.1226041096 + 27 0.1294825450 + 28 0.1296915227 + 29 0.1345349988 + 30 0.1434479128 + 31 0.1460142936 + 32 0.1643833802 + 33 0.2105551327 + 34 0.2188577697 + 35 0.2393590223 + 36 0.2575499784 + 37 0.2649830526 + 38 0.2750037538 + 39 0.2772769498 + 40 0.2810037305 + 41 0.2976748692 + 42 0.3108552609 + 43 0.3223192009 + 44 0.3244912804 + 45 0.3398185337 + 46 0.3458298365 + 47 0.3489606036 + 48 0.3541990076 + 49 0.3734433086 + 50 0.3928627229 + 51 0.3968538179 + 52 0.4014178599 + 53 0.4170019296 + 54 0.4205700706 + 55 0.4221160173 + 56 0.4501243362 + 57 0.4741677778 + 58 0.4759292520 + 59 0.4788256387 + 60 0.4818502439 + 61 0.4846663819 + 62 0.4973087285 + 63 0.5034169127 + 64 0.5144403426 + 65 0.5144683361 + 66 0.5243091334 + 67 0.5449524108 + 68 0.5519577511 + 69 0.5642294324 + 70 0.5725021088 + 71 0.5836365687 + 72 0.5999614325 + 73 0.6031655646 + 74 0.6559011384 + 75 0.6828901019 + 76 0.6919097889 + 77 0.6978484262 + 78 0.7213366069 + 79 0.7264847918 + 80 0.7306037807 + 81 0.7616940318 + 82 0.7646435858 + 83 0.7772410699 + 84 0.8079089076 + 85 0.8630447053 + 86 0.8726427774 + 87 0.8893603302 + 88 0.8987811536 + 89 0.9121200615 + 90 0.9164391934 + 91 0.9382169137 + 92 0.9417588662 + 93 0.9499919856 + 94 0.9537891517 + 95 0.9560596672 + 96 0.9636097641 + 97 0.9988842971 + 98 1.0117666328 + 99 1.0238414331 + 100 1.0386039253 + 101 1.0389364405 + 102 1.0472251550 + 103 1.0585387434 + 104 1.0740592997 + 105 1.1121276396 + 106 1.1123446000 + 107 1.1160357004 + 108 1.1205349195 + 109 1.1354790116 + 110 1.1474496691 + 111 1.1675163795 + 112 1.1876101004 + 113 1.1966672667 + 114 1.1984777948 + 115 1.2160020312 + 116 1.2586832351 + 117 1.2588992447 + 118 1.2604785587 + 119 1.2619265143 + 120 1.2826283433 + 121 1.3055054508 + 122 1.3201963210 + 123 1.3527753828 + 124 1.3831156950 + 125 1.4150086066 + 126 1.4306214975 + 127 1.4410974116 + 128 1.4489186090 + 129 1.4630822144 + 130 1.5151918499 + 131 1.5249220642 + 132 1.5279255619 + 133 1.5377884579 + 134 1.5939617326 + 135 1.6172499527 + 136 1.6449771569 + 137 1.6696055389 + 138 1.7070282168 + 139 1.7165303813 + 140 1.7262281614 + 141 1.7328404902 + 142 1.7906123350 + 143 1.8046951609 + 144 1.8213626581 + 145 1.8389345171 + 146 1.8476399257 + 147 1.8528530765 + 148 1.8585963034 + 149 1.9030185092 + 150 1.9483352109 + 151 1.9553222213 + 152 1.9593316019 + 153 1.9860654347 + 154 2.0027437226 + 155 2.0051389903 + 156 2.0390766861 + 157 2.0751368209 + 158 2.0821264314 + 159 2.0886079833 + 160 2.1084372828 + 161 2.1882883662 + 162 2.2121773131 + 163 2.2151573988 + 164 2.2693605838 + 165 2.2705214686 + 166 2.3536275460 + 167 2.3768986886 + 168 2.3982692025 + 169 2.4075367635 + 170 2.4175494720 + 171 2.6006607674 + 172 2.6157384045 + 173 2.6281046967 + 174 2.7693634098 + 175 2.8665049326 + 176 2.8723866946 + 177 2.8961208143 + 178 2.9680417073 + 179 3.1056970479 + 180 3.1307757096 + 181 3.1309000793 + 182 3.1873391118 + 183 3.2001972827 + 184 3.2144029535 + 185 3.2439868920 + 186 3.2518907408 + 187 3.2519906520 + 188 3.3053938606 + 189 3.3769526911 + 190 3.3931412087 + 191 3.3985226420 + 192 3.4548686196 + 193 3.4901404147 + 194 3.5178184001 + 195 3.5392053247 + 196 3.5587409331 + 197 3.5692858143 + 198 3.5742662948 + 199 3.5951945890 + 200 3.5990554724 + 201 3.6297288490 + 202 3.6447987761 + 203 3.7196466380 + 204 3.7323200785 + 205 3.7680746831 + 206 3.8042409508 + 207 3.8189239905 + 208 3.8311458309 + 209 3.8585962407 + 210 3.9201166752 + 211 3.9241528590 + 212 3.9318824594 + 213 3.9354513992 + 214 3.9556187711 + 215 3.9571932393 + 216 3.9612472036 + 217 4.0000831435 + 218 4.0492804783 + 219 4.0522464954 + 220 4.1124078223 + 221 4.1356889696 + 222 4.1709839308 + 223 4.1945507237 + 224 4.2162491058 + 225 4.2432360463 + 226 4.2504942985 + 227 4.2654339777 + 228 4.2986049574 + 229 4.3151094097 + 230 4.3762962473 + 231 4.3812327012 + 232 4.4713993850 + 233 4.5444020395 + 234 4.5673784732 + 235 4.5749518753 + 236 4.6092507231 + 237 4.6203327466 + 238 4.6756048333 + 239 4.6791869123 + 240 4.7518656754 + 241 4.7760150815 + 242 4.8109153133 + 243 4.8337846622 + 244 4.9295341331 + 245 4.9754335098 + 246 5.0023038765 + 247 5.0435978414 + 248 5.0648451439 + 249 5.0825705764 + 250 5.0979450915 + 251 5.1389569213 + 252 5.1497393434 + 253 5.3843253896 + 254 5.3930884117 + 255 5.4549292777 + 256 5.4782570641 + 257 5.5665671259 + 258 5.6682804195 + 259 5.6937245245 + 260 5.7908184636 + 261 5.9139056341 + 262 5.9173020880 + 263 5.9179367255 + 264 6.0087579042 + 265 6.2209766469 + 266 6.2835262552 + 267 6.2944640345 + 268 6.4411451112 + 269 6.8867722684 + 270 6.9427176278 + 271 7.1499239995 + 272 7.7113587530 + 273 14.9054763457 + 274 15.7696804011 + 275 17.1463819072 + 276 17.2406096891 +======== ================ + + +.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.727019 s ] [ CPU TIME: 12033.789233 s ] <<<<< .. + +* SCF energy -153.6394590447866 + +.. >>>>> [ RES MEM : 6.559753 GB ] [ VIRT MEM : 13.019817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.351359 s ] [ CPU TIME: 12056.270804 s ] <<<<< .. + +Wall time: 0:03:19 + diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..41ecd46 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.cis.out @@ -0,0 +1,470 @@ +Date: 11/02/2021 21:58:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.80:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036838 s ] [ CPU TIME: 0.030041 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056576 s ] [ CPU TIME: 0.030602 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082016 s ] [ CPU TIME: 0.870611 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090023 s ] [ CPU TIME: 1.294496 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090544 s ] [ CPU TIME: 1.322491 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093981 s ] [ CPU TIME: 1.504699 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129076 s ] [ CPU TIME: 3.202169 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129672 s ] [ CPU TIME: 3.239408 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137984 s ] [ CPU TIME: 3.735757 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139862 s ] [ CPU TIME: 3.852651 s ] <<<<< .. + + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175002 s ] [ CPU TIME: 6.057786 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025337 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189019 s ] [ CPU TIME: 6.903804 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025375 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207848 s ] [ CPU TIME: 8.100473 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025387 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211131 s ] [ CPU TIME: 8.291677 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025410 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214953 s ] [ CPU TIME: 8.514872 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220079 s ] [ CPU TIME: 8.835895 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220720 s ] [ CPU TIME: 8.877124 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027027 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.359243 s ] [ CPU TIME: 16.373274 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027168 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362064 s ] [ CPU TIME: 16.552910 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.027187 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.364627 s ] [ CPU TIME: 16.716143 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.027191 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.367090 s ] [ CPU TIME: 16.872877 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 101.843239000000 s + wall time : 1.75254201889038 s ( x 58.1117245134481 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.076588 GB ] [ VIRT MEM : 5.170429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.975509 s ] [ CPU TIME: 110.879340 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 85.71429 % in 3.47763895988464 s 98.2743568420410 MB + Molecular integrals provided: + Size of MO map 98.2742996215820 MB + Number of MO integrals: 5250417 + cpu time : 285.370551000000 s + wall time : 4.32898497581482 s ( x 65.9208919860680 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.594144 s ] [ CPU TIME: 416.752119 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.619011 s ] [ CPU TIME: 417.941761 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.635077 s ] [ CPU TIME: 418.970249 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.636020 s ] [ CPU TIME: 419.036244 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.639469 s ] [ CPU TIME: 419.277712 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.650101 s ] [ CPU TIME: 420.030180 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.653655 s ] [ CPU TIME: 420.281780 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130215 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.655070 s ] [ CPU TIME: 420.381801 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656035 s ] [ CPU TIME: 420.448686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656307 s ] [ CPU TIME: 420.468400 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656582 s ] [ CPU TIME: 420.488067 s ] <<<<< .. + +* Energy of state 1 -153.5951278917076 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.657480 s ] [ CPU TIME: 420.550436 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.178974 GB ] [ VIRT MEM : 7.910160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.694126 s ] [ CPU TIME: 423.105740 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.179218 GB ] [ VIRT MEM : 7.915386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.695235 s ] [ CPU TIME: 423.184300 s ] <<<<< .. + +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.708637 s ] [ CPU TIME: 424.129704 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.709706 s ] [ CPU TIME: 424.205098 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.186348 GB ] [ VIRT MEM : 7.923607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.710836 s ] [ CPU TIME: 424.276741 s ] <<<<< .. + +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.187496 GB ] [ VIRT MEM : 7.926605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.722330 s ] [ CPU TIME: 425.049178 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 661 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.731855 s ] [ CPU TIME: 425.715660 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.732150 s ] [ CPU TIME: 425.736703 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5951315565 0.000002 0.544E-02 -153.5616114629 0.000001 0.333E-01 -153.6474429681 1.999999 0.247E-01 + 2 -153.5994249796 0.000000 0.282E-03 -153.5801966679 0.000001 0.155E-02 -152.3229869395 0.000288 0.875E+03 + 3 -153.5997463957 0.000000 0.299E-04 -153.5815123723 0.000000 0.102E-03 -152.9484263295 0.000584 0.462E+02 + 4 -153.5998040016 0.000000 0.560E-05 -153.5817222643 0.000000 0.405E-04 -153.1913856335 0.001952 0.429E+00 + 5 -153.5998132878 0.000000 0.967E-06 -153.5817654955 0.000000 0.378E-05 -153.3237990184 0.067684 0.293E+01 + 6 -153.5998144492 0.000000 0.210E-06 -153.5817710702 0.000000 0.875E-06 -153.3410203713 0.117851 0.699E+01 + 7 -153.5998147150 0.000000 0.361E-07 -153.5817727560 0.000000 0.255E-06 -153.3456994625 0.118686 0.642E+01 + 8 -153.5998147674 0.000000 0.845E-08 -153.5817730771 0.000000 0.425E-07 -153.3501304745 0.133569 0.678E+01 + 9 -153.5998147779 0.000000 0.183E-08 -153.5817731248 0.000000 0.752E-08 -153.3466289084 0.009071 0.181E+00 + 10 -153.5998147804 0.000000 0.404E-09 -153.5817731347 0.000000 0.149E-08 -153.3539361832 0.025226 0.922E-01 + 11 -153.5998147809 0.000000 0.784E-10 -153.5817731365 0.000000 0.296E-09 -153.3542806202 0.016182 0.541E-01 + 12 -153.5998147810 0.000000 0.122E-10 -153.5817731369 0.000000 0.582E-10 -153.3587196442 0.028419 0.107E+00 + 13 -153.5998147810 0.000000 0.404E-11 -153.5817731370 0.000000 0.168E-10 -153.3628797338 0.031649 0.363E-01 + 14 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0.000000 0.639E-15 -153.5817731371 0.000000 0.258E-14 -153.4254415681 0.230825 0.631E-01 + 10 -153.5998147810 0.000000 0.137E-15 -153.5817731371 0.000000 0.810E-15 -153.4303197794 0.162580 0.289E-01 + 11 -153.5998147810 0.000000 0.404E-16 -153.5817731371 0.000000 0.234E-15 -153.4348539363 0.115903 0.715E-01 + 12 -153.5998147810 0.000000 0.125E-16 -153.5817731371 0.000000 0.698E-16 -153.4389526133 0.079282 0.193E-01 + 13 -153.5998147810 0.000000 0.373E-17 -153.5817731371 0.000000 0.229E-16 -153.4407069503 0.052674 0.204E+00 + 14 -153.5998147810 0.000000 0.140E-17 -153.5817731371 0.000000 0.717E-17 -153.4415400383 0.028204 0.160E-01 + 1 -153.5998147810 0.000000 0.144E-17 -153.5817731371 0.000000 0.725E-17 -153.4415400383 0.028204 0.160E-01 + 2 -153.5998147810 0.000000 0.706E-18 -153.5817731371 0.000000 0.169E-16 -153.4462029800 0.060980 0.697E+01 + 3 -153.5998147810 0.000000 0.250E-18 -153.5817731371 0.000000 0.206E-17 -153.4427089925 0.027175 0.252E-01 + 4 -153.5998147810 0.000000 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0.000000 0.188E-21 -153.4441427202 0.002053 0.123E+00 + 9 -153.5998147810 0.000000 0.184E-20 -153.5817731371 0.000000 0.578E-22 -153.4440869238 0.000823 0.700E-02 + 10 -153.5998147810 0.000000 0.196E-23 -153.5817731371 0.000000 0.720E-20 -153.4441010339 0.000385 0.143E-02 + 11 -153.5998147810 0.000000 0.769E-20 -153.5817731371 0.000000 0.752E-21 -153.4441190993 0.000187 0.161E-02 + 12 -153.5998147810 0.000000 0.119E-20 -153.5817731371 0.000000 0.105E-19 -153.4441358936 0.000094 0.168E-03 + 13 -153.5998147810 0.000000 0.621E-20 -153.5817731371 0.000000 0.319E-20 -153.4441473532 0.000064 0.210E-04 + 14 -153.5998147810 0.000000 0.279E-20 -153.5817731371 0.000000 0.257E-20 -153.4441545836 0.000051 0.326E-04 + 1 -153.5998147810 0.000000 0.138E-21 -153.5817731371 0.000000 0.477E-21 -153.4441545836 0.000051 0.326E-04 + 2 -153.5998147810 0.000000 0.108E-21 -153.5817731371 0.000000 0.114E-20 -153.4441679449 0.000149 0.214E-01 + 3 -153.5998147810 0.000000 0.547E-21 -153.5817731371 0.000000 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-153.5998147810 0.000000 0.896E-20 -153.5817731371 0.000000 0.157E-19 -153.4441779424 0.000000 0.407E-07 + 13 -153.5998147810 0.000000 0.217E-20 -153.5817731371 0.000000 0.598E-21 -153.4441779431 0.000000 0.394E-07 + 14 -153.5998147810 0.000000 0.245E-20 -153.5817731371 0.000000 0.591E-21 -153.4441779438 0.000000 0.474E-07 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.099551 s ] [ CPU TIME: 594.749640 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.100025 s ] [ CPU TIME: 594.784265 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 8 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5944125354290009E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998147810 0.000000 0.947E-22 -153.5817731371 0.000000 0.907E-22 -153.4441779438 0.000000 0.467E-07 + 2 -153.5998147810 0.000000 0.481E-21 -153.5817731371 0.000000 0.189E-20 -153.4441779530 0.000000 0.156E-04 + 3 -153.5998147810 0.000000 0.540E-21 -153.5817731371 0.000000 0.572E-22 -153.4441779453 0.000000 0.177E-07 + 4 -153.5998147810 0.000000 0.491E-21 -153.5817731371 0.000000 0.444E-21 -153.4441779459 0.000000 0.325E-06 + 5 -153.5998147810 0.000000 0.819E-23 -153.5817731371 0.000000 0.217E-20 -153.4441779466 0.000000 0.831E-07 + 6 -153.5998147810 0.000000 0.594E-20 -153.5817731371 0.000000 0.715E-21 -153.4441779466 0.000000 0.251E-07 + 7 -153.5998147810 0.000000 0.150E-21 -153.5817731371 0.000000 0.192E-20 -153.4441779464 0.000000 0.105E-07 + 8 -153.5998147810 0.000000 0.117E-19 -153.5817731371 0.000000 0.496E-20 -153.4441779466 0.000000 0.128E-07 + 9 -153.5998147810 0.000000 0.152E-20 -153.5817731371 0.000000 0.703E-21 -153.4441779474 0.000000 0.490E-07 + 10 -153.5998147810 0.000000 0.314E-20 -153.5817731371 0.000000 0.639E-22 -153.4441779480 0.000000 0.103E-07 + 11 -153.5998147810 0.000000 0.705E-21 -153.5817731371 0.000000 0.415E-20 -153.4441779486 0.000000 0.318E-08 + 12 -153.5998147810 0.000000 0.121E-20 -153.5817731371 0.000000 0.255E-19 -153.4441779491 0.000000 0.488E-08 + 13 -153.5998147810 0.000000 0.153E-20 -153.5817731371 0.000000 0.217E-21 -153.4441779497 0.000000 0.113E-08 + 14 -153.5998147810 0.000000 0.161E-19 -153.5817731371 0.000000 0.564E-21 -153.4441779500 0.000000 0.191E-08 + 1 -153.5998147810 0.000000 0.188E-22 -153.5817731371 0.000000 0.654E-21 -153.4441779500 0.000000 0.191E-08 + 2 -153.5998147810 0.000000 0.304E-22 -153.5817731371 0.000000 0.222E-22 -153.4441779507 0.000000 0.962E-06 + 3 -153.5998147810 0.000000 0.276E-20 -153.5817731371 0.000000 0.105E-20 -153.4441779503 0.000000 0.243E-09 + 4 -153.5998147810 0.000000 0.150E-20 -153.5817731371 0.000000 0.812E-20 -153.4441779505 0.000000 0.208E-06 + 5 -153.5998147810 0.000000 0.216E-20 -153.5817731371 0.000000 0.273E-20 -153.4441779505 0.000000 0.141E-06 + 6 -153.5998147810 0.000000 0.323E-22 -153.5817731371 0.000000 0.156E-21 -153.4441779505 0.000000 0.189E-07 + 7 -153.5998147810 0.000000 0.295E-20 -153.5817731371 0.000000 0.409E-20 -153.4441779506 0.000000 0.529E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.540524 s ] [ CPU TIME: 626.417144 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.540856 s ] [ CPU TIME: 626.441045 s ] <<<<< .. + +* Energy of state 1 -153.5998147810278 +* S^2 of state 1 0.1787066830787069E-25 +* Energy of state 2 -153.5817731370529 +* S^2 of state 2 0.5368710364852189E-24 +* Energy of state 3 -153.4441779505771 +* S^2 of state 3 0.5036536541335854E-09 + N_det = 1321 + ****************************** + Energies of the states: + 1 -153.599814781028 + 2 -153.581773137053 + 3 -153.444177950577 + ****************************** + Excitation energies + 2 1.804164397486829E-002 + 3 0.155636830450703 +* Saved determinants 1321 +Wall time: 0:00:11 + diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..2181b58 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fci.out @@ -0,0 +1,5136 @@ +Date: 10/02/2021 21:30:45 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.80:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017400 s ] [ CPU TIME: 2.363245 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019643 s ] [ CPU TIME: 2.490746 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036592 s ] [ CPU TIME: 3.455620 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048638 s ] [ CPU TIME: 4.152225 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076017 s ] [ CPU TIME: 5.704257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079096 s ] [ CPU TIME: 5.885167 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082934 s ] [ CPU TIME: 6.100947 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086199 s ] [ CPU TIME: 6.282397 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089842 s ] [ CPU TIME: 6.493884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090839 s ] [ CPU TIME: 6.553022 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207723 s ] [ CPU TIME: 11.725059 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210645 s ] [ CPU TIME: 11.908388 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021568 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216209 s ] [ CPU TIME: 12.260408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021572 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218601 s ] [ CPU TIME: 12.412478 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 102.820645000000 s + wall time : 1.77924704551697 s ( x 57.7888524581616 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072693 GB ] [ VIRT MEM : 5.166660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.902292 s ] [ CPU TIME: 109.884504 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 26.19048 % in 3.01147890090942 s 54.3019790649414 MB + Molecular integrals provided: + Size of MO map 54.1838569641113 MB + Number of MO integrals: 2820709 + cpu time : 240.253372000000 s + wall time : 3.47788500785828 s ( x 69.0803092848521 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536907 GB ] [ VIRT MEM : 5.707329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.350226 s ] [ CPU TIME: 349.779741 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536907 GB ] [ VIRT MEM : 5.707329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.351866 s ] [ CPU TIME: 349.893955 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539188 GB ] [ VIRT MEM : 5.709568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.380402 s ] [ CPU TIME: 351.657654 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539188 GB ] [ VIRT MEM : 5.709568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.381005 s ] [ CPU TIME: 351.700832 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542210 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.409234 s ] [ CPU TIME: 353.378620 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.542294 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.450840 s ] [ CPU TIME: 356.241098 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542294 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.451452 s ] [ CPU TIME: 356.283878 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542522 GB ] [ VIRT MEM : 5.715542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.452751 s ] [ CPU TIME: 356.367263 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.458851 s ] [ CPU TIME: 356.764615 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.459444 s ] [ CPU TIME: 356.806679 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.460657 s ] [ CPU TIME: 356.891893 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.461224 s ] [ CPU TIME: 356.932125 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.584717 GB ] [ VIRT MEM : 5.774647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.512397 s ] [ CPU TIME: 360.474497 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.584717 GB ] [ VIRT MEM : 5.774647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.513702 s ] [ CPU TIME: 360.566769 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.556206 s ] [ CPU TIME: 361.346543 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.556871 s ] [ CPU TIME: 361.393365 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.559716 s ] [ CPU TIME: 361.591722 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.561262 s ] [ CPU TIME: 361.699662 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.144493 s ] [ CPU TIME: 402.793725 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.145118 s ] [ CPU TIME: 402.838926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.146273 s ] [ CPU TIME: 402.920205 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.147374 s ] [ CPU TIME: 402.997289 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.147658 s ] [ CPU TIME: 403.018365 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.148362 s ] [ CPU TIME: 403.067341 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988571 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.158139 s ] [ CPU TIME: 403.758922 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988571 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.158795 s ] [ CPU TIME: 403.805508 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.159832 s ] [ CPU TIME: 403.873276 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.160884 s ] [ CPU TIME: 403.947069 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.162287 s ] [ CPU TIME: 404.045345 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.163106 s ] [ CPU TIME: 404.103059 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.164114 s ] [ CPU TIME: 404.173844 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.164740 s ] [ CPU TIME: 404.217895 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.165019 s ] [ CPU TIME: 404.238173 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5993895135 0.000000 0.396E-22 -153.5817161366 0.000000 0.133E-22 -153.4408712278 0.000000 0.265E-10 + 2 -153.5993895135 0.000000 0.139E-21 -153.5817161366 0.000000 0.334E-21 -153.4408712278 0.000000 0.417E-09 + 3 -153.5993895135 0.000000 0.993E-21 -153.5817161366 0.000000 0.499E-22 -153.4408712278 0.000000 0.387E-07 + 4 -153.5993895135 0.000000 0.209E-20 -153.5817161366 0.000000 0.716E-21 -153.4408712278 0.000000 0.971E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.992439 GB ] [ VIRT MEM : 7.737183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251981 s ] [ CPU TIME: 410.383488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.992439 GB ] [ VIRT MEM : 7.737183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.253284 s ] [ CPU TIME: 410.475372 s ] <<<<< .. + +* Energy of state 1 -153.5993895134918 +* S^2 of state 1 0.6151292219776696E-28 +* Energy of state 2 -153.5817161366263 +* S^2 of state 2 0.1262950590161257E-23 +* Energy of state 3 -153.4408712277737 +* S^2 of state 3 0.3160264581316512E-11 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.337031 s ] [ CPU TIME: 415.388658 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.123271 2.146362 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.337934 s ] [ CPU TIME: 415.453903 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.339226 s ] [ CPU TIME: 415.546553 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.340075 s ] [ CPU TIME: 415.606714 s ] <<<<< .. + +* Number of generators 464 + +.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.340400 s ] [ CPU TIME: 415.630048 s ] <<<<< .. + +* Number of selectors 464 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895134918 +* PT2 Energy denominator -153.5817161366263 +* PT2 Energy denominator -153.4408712277737 + +.. >>>>> [ RES MEM : 0.998791 GB ] [ VIRT MEM : 7.750118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.352395 s ] [ CPU TIME: 416.487780 s ] <<<<< .. + +* Number of generators 46 + +.. >>>>> [ RES MEM : 0.998791 GB ] [ VIRT MEM : 7.750118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.352669 s ] [ CPU TIME: 416.508578 s ] <<<<< .. + +* Number of selectors 46 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 46 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2502728410065174E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.002892 GB ] [ VIRT MEM : 7.761429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.402484 s ] [ CPU TIME: 419.400152 s ] <<<<< .. + + 45 -154.2677481051 0.00 1.5921994657 0.6647636444 0.7888 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.009548 GB ] [ VIRT MEM : 7.761440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.173921 s ] [ CPU TIME: 474.415227 s ] <<<<< .. + +* Number of generators 334 + +.. >>>>> [ RES MEM : 1.009548 GB ] [ VIRT MEM : 7.761440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.174202 s ] [ CPU TIME: 474.436102 s ] <<<<< .. + +* Number of selectors 334 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 334 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504795856773853E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 333 -154.1772887051 0.00 1.5575530858 0.2831071427 0.9996 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.015884 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.198946 s ] [ CPU TIME: 543.803258 s ] <<<<< .. + +* Number of generators 141 + +.. >>>>> [ RES MEM : 1.015884 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.199234 s ] [ CPU TIME: 543.824526 s ] <<<<< .. + +* Number of selectors 141 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 141 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2503410380333662E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 140 -154.0536313499 0.00 1.5212245704 0.3542223528 0.5054 +========== ================= =========== =============== =============== ================= + n_d = 2288 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.123271 2.146362 + +.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.728925 s ] [ CPU TIME: 580.284451 s ] <<<<< .. + +* Number of generators 464 + +.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.729211 s ] [ CPU TIME: 580.306078 s ] <<<<< .. + +* Number of selectors 464 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7081975 1.253196 1.126747 + # Total weight 0.7081975 2.660874 2.418407 +* Correlation ratio 0.1670938434433947E-08 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.59938951 -153.58171614 -153.44087123 +# Excit. (au) 0.00000000 0.01767338 0.15851829 +# Excit. (eV) 0.00000000 0.48091727 4.31350395 +# PT2 -0.66835859 0.00000000 -0.59557257 0.00000000 -0.61276012 0.00000000 +# rPT2 -0.40147356 0.00000000 -0.46416433 0.00000000 -0.45248118 0.00000000 +# +# E+PT2 -154.26774811 0.00000000 -154.17728871 0.00000000 -154.05363135 0.00000000 +# E+rPT2 -154.00086308 0.00000000 -154.04588047 0.00000000 -153.89335240 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09045940 0.00000000 0.21411676 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.46152661 0.00000000 5.82641595 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 1321 + N_states = 3 + N_sop = 661 + + * State 1 + < S^2 > = 6.151292219776696E-029 + E = -153.599389513492 + Variance = 1.59219946571645 + PT norm = 0.815330389695243 + PT2 = -0.668358591594337 + rPT2 = -0.401473562843836 + E+PT2 = -154.267748105086 +/- 0.000000000000000E+000 + E+rPT2 = -154.000863076336 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.262950590161257E-024 + E = -153.581716136626 + Variance = 1.55755308578356 + PT norm = 0.532078135886782 + PT2 = -0.595572568516080 + rPT2 = -0.464164331022316 + E+PT2 = -154.177288705142 +/- 0.000000000000000E+000 + E+rPT2 = -154.045880467649 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 3.160264581316512E-012 + E = -153.440871227774 + Variance = 1.52122457043402 + PT norm = 0.595165819553620 + PT2 = -0.612760122147386 + rPT2 = -0.452481175559025 + E+PT2 = -154.053631349921 +/- 0.000000000000000E+000 + E+rPT2 = -153.893352403333 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.767337686558790E-002 0.480917267880829 + Delta E = 0.158518285718117 4.31350394757586 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.045939994384433E-002 2.46152661180666 + Delta E = 0.214116755165068 5.82641595234649 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -4.501739131288218E-002 -1.22498609077181 + Delta E = 0.107510673002935 2.92551556625682 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.732883 s ] [ CPU TIME: 580.568961 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207021979384 + Vee = 149.654680953081 + Vecp = 0.000000000000000E+000 + T = 153.503131905767 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.048789199059 + Vee = 149.543762241840 + Vecp = 0.000000000000000E+000 + T = 153.473491213548 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -550.867759386749 + Vee = 145.283957946297 + Vecp = 0.000000000000000E+000 + T = 152.693110605633 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.779963 s ] [ CPU TIME: 583.918471 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.783434 s ] [ CPU TIME: 584.147342 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.787466 s ] [ CPU TIME: 584.422043 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.891964 s ] [ CPU TIME: 591.618327 s ] <<<<< .. + +* Number of unique alpha determinants 1102 +* Number of unique beta determinants 1102 + +.. >>>>> [ RES MEM : 1.017551 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.925763 s ] [ CPU TIME: 593.999389 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 3613 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8171629160642624E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5993895160 0.000000 0.726E+00 -153.5817166618 0.000000 0.702E-01 -153.4408774437 0.000006 0.149E+00 + 2 -153.7018369035 0.000214 0.650E-01 -153.6631150211 0.000008 0.609E-02 -153.5468848979 0.000267 0.228E-01 + 3 -153.7203432778 0.000233 0.132E-02 -153.6647324431 0.000001 0.150E-03 -153.5958135204 0.000108 0.159E+00 + 4 -153.7213746088 0.000059 0.350E-04 -153.6648161134 0.000000 0.629E-05 -153.6364148375 0.000172 0.612E-02 + 5 -153.7214107322 0.000013 0.232E-05 -153.6648195788 0.000000 0.139E-06 -153.6415935752 0.000109 0.531E-03 + 6 -153.7214125219 0.000002 0.295E-06 -153.6648196917 0.000000 0.480E-08 -153.6419551072 0.000023 0.187E-04 + 7 -153.7214128002 0.000000 0.160E-07 -153.6648196948 0.000000 0.131E-09 -153.6419677698 0.000001 0.130E-05 + 8 -153.7214128163 0.000000 0.355E-09 -153.6648196949 0.000000 0.534E-11 -153.6419684219 0.000000 0.717E-07 + 9 -153.7214128166 0.000000 0.172E-10 -153.6648196949 0.000000 0.362E-12 -153.6419684485 0.000000 0.815E-08 + 10 -153.7214128166 -0.000000 0.917E-12 -153.6648196949 0.000000 0.131E-12 -153.6419684515 0.000000 0.873E-09 + 11 -153.7214128166 -0.000000 0.262E-13 -153.6648196949 0.000000 0.669E-14 -153.6419684520 0.000000 0.425E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.025482 GB ] [ VIRT MEM : 7.911610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.259875 s ] [ CPU TIME: 617.645128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.260411 s ] [ CPU TIME: 617.683736 s ] <<<<< .. + +* Energy of state 1 -153.7214128166274 +* S^2 of state 1 -0.1916203781008850E-10 +* Energy of state 2 -153.6648196949380 +* S^2 of state 2 0.7377677483395561E-12 +* Energy of state 3 -153.6419684520413 +* S^2 of state 3 0.1256810019138467E-09 +* Saved determinants 3613 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7081975 1.253196 1.126747 + # Total weight 0.7081975 2.074831 1.304761 + +.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.487409 s ] [ CPU TIME: 630.654960 s ] <<<<< .. + +* Number of generators 1623 + +.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.487743 s ] [ CPU TIME: 630.680345 s ] <<<<< .. + +* Number of selectors 1623 +* Number of comb teeth 29 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7214128166274 +* PT2 Energy denominator -153.6648196949380 +* PT2 Energy denominator -153.6419684520413 + +.. >>>>> [ RES MEM : 1.025333 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.504432 s ] [ CPU TIME: 631.873946 s ] <<<<< .. + +* Number of generators 1185 + +.. >>>>> [ RES MEM : 1.025333 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.504714 s ] [ CPU TIME: 631.894846 s ] <<<<< .. + +* Number of selectors 1185 +* Number of comb teeth 22 +* pt2_n_tasks_max 1 +* Number of tasks 1185 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5058730747550726E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1915651211 0.697E-04 1.4102426826 0.1859327098 4.1383 + 890 -154.1914569875 0.00 1.4102643605 0.1858776196 4.2772 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.096222 GB ] [ VIRT MEM : 7.972057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.820717 s ] [ CPU TIME: 932.439331 s ] <<<<< .. + +* Number of generators 1496 + +.. >>>>> [ RES MEM : 1.096222 GB ] [ VIRT MEM : 7.972057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821000 s ] [ CPU TIME: 932.460095 s ] <<<<< .. + +* Number of selectors 1496 +* Number of comb teeth 35 +* pt2_n_tasks_max 1 +* Number of tasks 1496 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5061002045869827E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1247252368 0.381E-03 1.3697597154 0.1835277678 1.3390 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.096539 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.435202 s ] [ CPU TIME: 1043.799833 s ] <<<<< .. + +* Number of generators 1278 + +.. >>>>> [ RES MEM : 1.096539 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.435508 s ] [ CPU TIME: 1043.822448 s ] <<<<< .. + +* Number of selectors 1278 +* Number of comb teeth 9 +* pt2_n_tasks_max 1 +* Number of tasks 1278 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5059359617531300E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1555443109 0.287E-03 1.4778151459 0.2171073324 4.3385 + 1071 -154.1556255891 0.00 1.4779866998 0.2171391381 4.5062 +========== ================= =========== =============== =============== ================= + n_d = 6257 + Using pt2-matching weight in selection + # PT2 weight 0.7081975 1.253196 1.126747 + # Total weight 0.7081975 2.074831 1.304761 + +.. >>>>> [ RES MEM : 1.096920 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.983782 s ] [ CPU TIME: 1360.890054 s ] <<<<< .. + +* Number of generators 1623 + +.. >>>>> [ RES MEM : 1.096920 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.984063 s ] [ CPU TIME: 1360.910914 s ] <<<<< .. + +* Number of selectors 1623 +* Number of comb teeth 29 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6672441 1.093974 1.369961 + # Total weight 0.6672441 1.811218 1.586400 +* Correlation ratio 0.2353883198846013 + +Summary at N_det = 3613 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.72141282 -153.66481969 -153.64196845 +# Excit. (au) 0.00000000 0.05659312 0.07944436 +# Excit. (eV) 0.00000000 1.53997788 2.16179212 +# PT2 -0.47004417 0.00000000 -0.46005014 0.00004405 -0.51365714 0.00000000 +# rPT2 -0.39636819 0.00000000 -0.38869190 0.00003722 -0.42202006 0.00000000 +# +# E+PT2 -154.19145699 0.00000000 -154.12486984 0.00004405 -154.15562559 0.00000000 +# E+rPT2 -154.11778101 0.00000000 -154.05351159 0.00003722 -154.06398852 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.06658715 0.00004405 0.03583140 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.81192936 0.00119861 0.97502239 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 3613 + N_states = 3 + N_sop = 1054 + + * State 1 + < S^2 > = -1.916203781008850E-011 + E = -153.721412816627 + Variance = 1.41026436049101 + PT norm = 0.431135268358923 + PT2 = -0.470044170875134 + rPT2 = -0.396368194404914 + E+PT2 = -154.191456987503 +/- 0.000000000000000E+000 + E+rPT2 = -154.117781011032 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 7.377677483395561E-013 + E = -153.664819694938 + Variance = 1.37002338435962 + PT norm = 0.428468927702629 + PT2 = -0.460050142261427 + rPT2 = -0.388691898336397 + E+PT2 = -154.124869837199 +/- 4.404796942013201E-005 + E+rPT2 = -154.053511593274 +/- 3.721570167898243E-005 + + * State 3 + < S^2 > = 1.256810019138467E-010 + E = -153.641968452041 + Variance = 1.47798669983231 + PT norm = 0.465981907439424 + PT2 = -0.513657137041289 + rPT2 = -0.422020064082102 + E+PT2 = -154.155625589083 +/- 0.000000000000000E+000 + E+rPT2 = -154.063988516123 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.659312168941710E-002 1.53997788146054 + Delta E = 7.944436458612358E-002 2.16179211566969 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.658715030312440E-002 1.81192935811271 + Delta E = 3.583139841996874E-002 0.975022394618506 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.426941775794148E-002 1.74886061851727 + Delta E = 5.379249490894722E-002 1.46376891529290 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.620271104597 + Vee = 149.713523021510 + Vecp = 0.000000000000000E+000 + T = 153.735515659415 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.806720540050 + Vee = 149.190261240811 + Vecp = 0.000000000000000E+000 + T = 153.501819997256 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.184303057276 + Vee = 149.471016760304 + Vecp = 0.000000000000000E+000 + T = 153.621498237886 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -163.19500065 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4642 -154.09281279 9.10218787 247.68324430 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4525 -156.42804747 6.76695318 184.13824716 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1975 +* Number of unique beta determinants 1975 + +.. >>>>> [ RES MEM : 1.097370 GB ] [ VIRT MEM : 7.970951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.306803 s ] [ CPU TIME: 1381.574837 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 8717 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1751954853534698E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7195370001 0.001182 0.385E-01 -153.6575401951 0.004804 0.487E-01 -153.6408589816 0.000345 0.697E-01 + 2 -153.7931358139 0.000040 0.703E-02 -153.7381094268 0.000668 0.525E-02 -153.7304934365 0.000060 0.165E-01 + 3 -153.7961623758 0.000010 0.237E-03 -153.7395590943 0.000192 0.248E-03 -153.7343082717 0.000011 0.656E-03 + 4 -153.7964156330 0.000001 0.128E-04 -153.7396927742 0.000382 0.148E-04 -153.7348104915 0.000000 0.546E-04 + 5 -153.7964318087 0.000000 0.558E-06 -153.7397011709 0.000438 0.247E-04 -153.7348626561 0.000000 0.243E-05 + 6 -153.7964325504 0.000000 0.190E-07 -153.7396841541 0.000084 0.581E-04 -153.7348654487 0.000000 0.867E-07 + 7 -153.7964325731 0.000000 0.871E-09 -153.7396887270 0.000001 0.230E-05 -153.7348655491 0.000000 0.283E-08 + 8 -153.7964325741 0.000000 0.973E-10 -153.7396911857 0.000000 0.162E-06 -153.7348655522 0.000000 0.107E-09 + 9 -153.7964325742 -0.000000 0.511E-11 -153.7396913327 0.000000 0.479E-08 -153.7348655523 0.000000 0.544E-11 + 10 -153.7964325742 -0.000000 0.335E-12 -153.7396913383 0.000000 0.192E-09 -153.7348655523 0.000000 0.432E-12 + 11 -153.7964325742 -0.000000 0.119E-13 -153.7396913385 -0.000000 0.119E-10 -153.7348655523 0.000000 0.188E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.110088 GB ] [ VIRT MEM : 7.992771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.627651 s ] [ CPU TIME: 1404.615245 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.628728 s ] [ CPU TIME: 1404.693280 s ] <<<<< .. + +* Energy of state 1 -153.7964325742343 +* S^2 of state 1 -0.5058584729593801E-10 +* Energy of state 2 -153.7396913385123 +* S^2 of state 2 -0.2058758593079319E-10 +* Energy of state 3 -153.7348655523074 +* S^2 of state 3 0.7012227861338418E-11 +* Saved determinants 8717 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6672441 1.093974 1.369961 + # Total weight 0.7244436 1.322569 1.369961 + +.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.218175 s ] [ CPU TIME: 1435.169073 s ] <<<<< .. + +* Number of generators 6674 + +.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.218491 s ] [ CPU TIME: 1435.192322 s ] <<<<< .. + +* Number of selectors 6674 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7964325742343 +* PT2 Energy denominator -153.7396913385123 +* PT2 Energy denominator -153.7348655523074 + +.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.987114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.236195 s ] [ CPU TIME: 1436.460444 s ] <<<<< .. + +* Number of generators 5332 + +.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.987114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.236502 s ] [ CPU TIME: 1436.482916 s ] <<<<< .. + +* Number of selectors 5332 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* Number of tasks 5332 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1076219366490841 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1710985161 0.960E-03 1.2471680353 0.1294168321 5.2566 + 218 -154.1714075454 0.354E-05 1.2478666589 0.1295348619 6.3596 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.289288 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.862539 s ] [ CPU TIME: 1892.664573 s ] <<<<< .. + +* Number of generators 6353 + +.. >>>>> [ RES MEM : 1.289288 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.862834 s ] [ CPU TIME: 1892.685969 s ] <<<<< .. + +* Number of selectors 6353 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 6353 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1076957669481635 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1027073071 0.627E-03 1.1925099608 0.1287914395 3.2686 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.266464 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.690409 s ] [ CPU TIME: 2158.177789 s ] <<<<< .. + +* Number of generators 5535 + +.. >>>>> [ RES MEM : 1.266464 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.690702 s ] [ CPU TIME: 2158.199408 s ] <<<<< .. + +* Number of selectors 5535 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* Number of tasks 5535 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1076365688815713 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1243121645 0.527E-03 1.2583438882 0.1406444646 5.8118 +========== ================= =========== =============== =============== ================= + n_d = 15098 + Using pt2-matching weight in selection + # PT2 weight 0.6672441 1.093974 1.369961 + # Total weight 0.7244436 1.322569 1.369961 + +.. >>>>> [ RES MEM : 1.266716 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.898591 s ] [ CPU TIME: 2588.679874 s ] <<<<< .. + +* Number of generators 6674 + +.. >>>>> [ RES MEM : 1.266716 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.898895 s ] [ CPU TIME: 2588.702550 s ] <<<<< .. + +* Number of selectors 6674 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.6696943 0.9690320 1.540938 + # Total weight 0.7271039 1.171519 1.540938 +* Correlation ratio 0.3724723272840691 + +Summary at N_det = 8717 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.79643257 -153.73969134 -153.73486555 +# Excit. (au) 0.00000000 0.05674124 0.06156702 +# Excit. (eV) 0.00000000 1.54400827 1.67532465 +# PT2 -0.37497243 0.00000188 -0.36302834 0.00013030 -0.38942905 0.00000651 +# rPT2 -0.33197090 0.00000166 -0.32161126 0.00011544 -0.34141877 0.00000571 +# +# E+PT2 -154.17140500 0.00000188 -154.10271968 0.00013030 -154.12429461 0.00000651 +# E+rPT2 -154.12840347 0.00000166 -154.06130260 0.00011544 -154.07628433 0.00000571 +# Excit. (au) 0.00000000 0.00000266 0.06868532 0.00013032 0.04711040 0.00000678 +# Excit. (eV) 0.00000000 0.00007235 1.86902360 0.00354611 1.28193966 0.00018437 +# ============ ============================= ============================= ============================= + + N_det = 8717 + N_states = 3 + N_sop = 1880 + + * State 1 + < S^2 > = -5.058584729593801E-011 + E = -153.796432574234 + Variance = 1.24786177736679 + PT norm = 0.359908360684730 + PT2 = -0.374972428006980 + rPT2 = -0.331970900107179 + E+PT2 = -154.171405002241 +/- 1.880148181507411E-006 + E+rPT2 = -154.128403474341 +/- 1.664534343144483E-006 + + * State 2 + < S^2 > = -2.058758593079319E-011 + E = -153.739691338512 + Variance = 1.19282004251236 + PT norm = 0.358859236314789 + PT2 = -0.363028339562363 + rPT2 = -0.321611257432120 + E+PT2 = -154.102719678075 +/- 1.303036648938914E-004 + E+rPT2 = -154.061302595944 +/- 1.154376144987959E-004 + + * State 3 + < S^2 > = 7.012227861338418E-012 + E = -153.734865552307 + Variance = 1.25845852623959 + PT norm = 0.374993226435314 + PT2 = -0.389429054356830 + rPT2 = -0.341418773749284 + E+PT2 = -154.124294606664 +/- 6.509214167780097E-006 + E+rPT2 = -154.076284326057 +/- 5.706733728189200E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.674123572197232E-002 1.54400827114854 + Delta E = 6.156702192689067E-002 1.67532465367673 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.868532416659023E-002 1.86902359933390 + Delta E = 4.711039557704105E-002 1.28193965997579 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.710087839701373E-002 1.82590861704132 + Delta E = 5.211914828475983E-002 1.41823481658375 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.638333382389 + Vee = 149.582863564909 + Vecp = 0.000000000000000E+000 + T = 153.809217636201 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.753743453677 + Vee = 149.012238026810 + Vecp = 0.000000000000000E+000 + T = 153.551994481310 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.324715814531 + Vee = 149.408674836483 + Vecp = 0.000000000000000E+000 + T = 153.731355818696 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3964 -154.18316274 + -0.4015 -154.50670679 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3887 -154.09865576 0.08450698 2.29955303 + -0.4642 -154.09586073 0.41084605 11.17969491 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4220 -154.12836811 0.05479463 1.49103842 + -0.4525 -154.55489810 -0.04819131 -1.31135289 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3726 +* Number of unique beta determinants 3726 + +.. >>>>> [ RES MEM : 1.266415 GB ] [ VIRT MEM : 8.123341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.040866 s ] [ CPU TIME: 2598.775708 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 21045 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3904170915484428E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7907946304 0.002332 0.468E-01 -153.7302327690 0.002125 0.522E-01 -153.7234239214 0.009415 0.307E-01 + 2 -153.9044887200 0.000037 0.702E-02 -153.8320369488 0.000065 0.878E-02 -153.7881660348 0.000240 0.265E-02 + 3 -153.9079589167 0.000007 0.246E-03 -153.8349774316 0.000008 0.396E-03 -153.7890057227 0.000056 0.157E-03 + 4 -153.9082940682 0.000001 0.145E-04 -153.8354745458 0.000001 0.477E-04 -153.7891105309 0.000055 0.423E-05 + 5 -153.9083158924 0.000000 0.765E-06 -153.8355285986 0.000000 0.354E-05 -153.7891158300 0.000069 0.210E-05 + 6 -153.9083169828 0.000000 0.378E-07 -153.8355330312 0.000000 0.189E-06 -153.7891137510 0.000028 0.981E-05 + 7 -153.9083170339 0.000000 0.157E-08 -153.8355332815 0.000000 0.843E-08 -153.7891140828 0.000001 0.221E-06 + 8 -153.9083170361 0.000000 0.969E-10 -153.8355332928 0.000000 0.442E-09 -153.7891143132 0.000000 0.184E-07 + 9 -153.9083170362 0.000000 0.855E-11 -153.8355332934 0.000000 0.260E-10 -153.7891143319 0.000000 0.122E-08 + 10 -153.9083170362 -0.000000 0.447E-12 -153.8355332935 0.000000 0.121E-11 -153.7891143335 0.000000 0.749E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.304676 GB ] [ VIRT MEM : 8.490593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.931062 s ] [ CPU TIME: 2662.247495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.294491 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.932974 s ] [ CPU TIME: 2662.385616 s ] <<<<< .. + +* Energy of state 1 -153.9083170362336 +* S^2 of state 1 -0.1589754215149096E-10 +* Energy of state 2 -153.8355332934691 +* S^2 of state 2 0.2913040938509369E-10 +* Energy of state 3 -153.7891143335076 +* S^2 of state 3 0.1347114972954344E-09 +* Saved determinants 21045 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6696943 0.9690320 1.540938 + # Total weight 0.6696943 1.022750 2.371529 + +.. >>>>> [ RES MEM : 1.297916 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.606565 s ] [ CPU TIME: 2696.133219 s ] <<<<< .. + +* Number of generators 18929 + +.. >>>>> [ RES MEM : 1.297916 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.606896 s ] [ CPU TIME: 2696.157763 s ] <<<<< .. + +* Number of selectors 18929 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9083170362336 +* PT2 Energy denominator -153.8355332934691 +* PT2 Energy denominator -153.7891143335076 + +.. >>>>> [ RES MEM : 1.295708 GB ] [ VIRT MEM : 8.472870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.628650 s ] [ CPU TIME: 2697.718447 s ] <<<<< .. + +* Number of generators 15243 + +.. >>>>> [ RES MEM : 1.295708 GB ] [ VIRT MEM : 8.472870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.628966 s ] [ CPU TIME: 2697.741864 s ] <<<<< .. + +* Number of selectors 15243 +* Number of comb teeth 84 +* pt2_n_tasks_max 2 +* Number of tasks 15577 +* Number of fragmented tasks 334 +* Number of threads for PT2 72 +* Memory (Gb) 0.2454123221710324 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1607814164 0.940E-03 0.9550056145 0.0762600558 5.0989 + 22 -154.1614232406 0.178E-03 0.9573154669 0.0764361467 6.3089 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.682106 GB ] [ VIRT MEM : 8.785530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.625509 s ] [ CPU TIME: 3187.099225 s ] <<<<< .. + +* Number of generators 15980 + +.. >>>>> [ RES MEM : 1.682106 GB ] [ VIRT MEM : 8.785530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.625830 s ] [ CPU TIME: 3187.123057 s ] <<<<< .. + +* Number of selectors 15980 +* Number of comb teeth 84 +* pt2_n_tasks_max 2 +* Number of tasks 16247 +* Number of fragmented tasks 267 +* Number of threads for PT2 72 +* Memory (Gb) 0.2454652287065983 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1107688272 0.338E-03 1.0084280050 0.0864548892 4.9026 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.676277 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.349618 s ] [ CPU TIME: 3589.489471 s ] <<<<< .. + +* Number of generators 16077 + +.. >>>>> [ RES MEM : 1.676277 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.349940 s ] [ CPU TIME: 3589.513460 s ] <<<<< .. + +* Number of selectors 16077 +* Number of comb teeth 83 +* pt2_n_tasks_max 2 +* Number of tasks 16325 +* Number of fragmented tasks 248 +* Number of threads for PT2 72 +* Memory (Gb) 0.2454721621796489 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0956535499 0.118E-02 1.0710517856 0.1014132253 3.0300 + 8 -154.0964455569 0.470E-03 1.0747543164 0.1015934262 4.0469 +========== ================= =========== =============== =============== ================= + n_d = 36451 + Using pt2-matching weight in selection + # PT2 weight 0.6696943 0.9690320 1.540938 + # Total weight 0.6696943 1.022750 2.371529 + +.. >>>>> [ RES MEM : 1.679550 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.089186 s ] [ CPU TIME: 3922.691979 s ] <<<<< .. + +* Number of generators 18929 + +.. >>>>> [ RES MEM : 1.679550 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.089523 s ] [ CPU TIME: 3922.716747 s ] <<<<< .. + +* Number of selectors 18929 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.6851245 0.7428793 1.964772 + # Total weight 0.6851245 0.7840602 3.023817 +* Correlation ratio 0.5678146900485963 + +Summary at N_det = 21045 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.90831704 -153.83553329 -153.78911433 +# Excit. (au) 0.00000000 0.07278374 0.11920270 +# Excit. (eV) 0.00000000 1.98054729 3.24367202 +# PT2 -0.25310969 0.00015872 -0.27505028 0.00027019 -0.30723571 0.00028526 +# rPT2 -0.23513646 0.00014745 -0.25317801 0.00024870 -0.27890458 0.00025895 +# +# E+PT2 -154.16142673 0.00015872 -154.11058357 0.00027019 -154.09635005 0.00028526 +# E+rPT2 -154.14345350 0.00014745 -154.08871130 0.00024870 -154.06801892 0.00025895 +# Excit. (au) 0.00000000 0.00022446 0.05084316 0.00031336 0.06507668 0.00032644 +# Excit. (eV) 0.00000000 0.00610789 1.38351333 0.00852690 1.77082742 0.00888288 +# ============ ============================= ============================= ============================= + + N_det = 21045 + N_states = 3 + N_sop = 3906 + + * State 1 + < S^2 > = -1.589754215149096E-011 + E = -153.908317036234 + Variance = 0.957366817901263 + PT norm = 0.276473230975939 + PT2 = -0.253109693277091 + rPT2 = -0.235136462297521 + E+PT2 = -154.161426729511 +/- 1.587177764861816E-004 + E+rPT2 = -154.143453498531 +/- 1.474472825733827E-004 + + * State 2 + < S^2 > = 2.913040938509369E-011 + E = -153.835533293469 + Variance = 1.00780072766129 + PT norm = 0.293923264966555 + PT2 = -0.275050278353715 + rPT2 = -0.253178006164307 + E+PT2 = -154.110583571823 +/- 2.701884592711219E-004 + E+rPT2 = -154.088711299633 +/- 2.487028037793830E-004 + + * State 3 + < S^2 > = 1.347114972954344E-010 + E = -153.789114333508 + Variance = 1.07425783620915 + PT norm = 0.318716192097435 + PT2 = -0.307235713334681 + rPT2 = -0.278904582724288 + E+PT2 = -154.096350046842 +/- 2.852569882705769E-004 + E+rPT2 = -154.068018916232 +/- 2.589525821046910E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.278374276452837E-002 1.98054729340451 + Delta E = 0.119202702726028 3.24367202459388 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.084315768790437E-002 1.38351333034213 + Delta E = 6.507668266843847E-002 1.77082742419141 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.474219889774190E-002 1.48961168722383 + Delta E = 7.543458229926614E-002 2.05268033941672 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.781966422252 + Vee = 149.506217007854 + Vecp = 0.000000000000000E+000 + T = 153.917612771120 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.079677655582 + Vee = 149.044604507514 + Vecp = 0.000000000000000E+000 + T = 153.749720247554 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -555.864802799391 + Vee = 148.983002961383 + Vecp = 0.000000000000000E+000 + T = 153.642865897456 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3320 -154.17999845 + -0.3964 -154.18091934 + -0.4015 -154.28452734 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3216 -154.19011348 -0.01011503 -0.27524423 + -0.3887 -154.15141509 0.02950425 0.80285194 + -0.4642 -154.13141771 0.15310963 4.16632689 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3414 -154.03114312 0.14885533 4.05056137 + -0.4220 -154.08125528 0.09966406 2.71199818 + -0.4525 -154.31160306 -0.02707572 -0.73676809 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7664 +* Number of unique beta determinants 7664 + +.. >>>>> [ RES MEM : 1.684052 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.366863 s ] [ CPU TIME: 3942.445085 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 46985 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8507688716053963E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8602336187 0.020283 0.363E-01 -153.8099639509 0.014781 0.254E-01 -153.7277071139 0.036485 0.774E-01 + 2 -153.9316093525 0.000571 0.205E-02 -153.8906038120 0.001180 0.792E-02 -153.8714937286 0.000237 0.269E-02 + 3 -153.9330703997 0.000078 0.187E-03 -153.8949389047 0.000132 0.336E-03 -153.8725910369 0.000036 0.185E-03 + 4 -153.9332219324 0.000009 0.776E-05 -153.8952968674 0.000070 0.171E-04 -153.8727716042 0.000002 0.127E-04 + 5 -153.9332324340 0.000001 0.336E-06 -153.8953187181 0.000051 0.646E-05 -153.8727899694 0.000000 0.102E-05 + 6 -153.9332329747 0.000000 0.195E-07 -153.8953203031 0.000062 0.264E-05 -153.8727914577 0.000000 0.631E-07 + 7 -153.9332330047 0.000000 0.141E-08 -153.8953182928 0.000009 0.153E-05 -153.8727915480 0.000000 0.298E-08 + 8 -153.9332330069 0.000000 0.988E-10 -153.8953191706 0.000000 0.999E-07 -153.8727915521 0.000000 0.118E-09 + 9 -153.9332330070 -0.000000 0.498E-11 -153.8953193006 0.000000 0.668E-08 -153.8727915523 0.000000 0.546E-11 + 10 -153.9332330070 -0.000000 0.182E-12 -153.8953193099 0.000000 0.430E-09 -153.8727915523 0.000000 0.283E-12 + 11 -153.9332330070 -0.000000 0.647E-14 -153.8953193106 0.000000 0.252E-10 -153.8727915523 0.000000 0.152E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.742134 GB ] [ VIRT MEM : 8.721378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.644993 s ] [ CPU TIME: 4106.004572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.717010 GB ] [ VIRT MEM : 8.689144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.648690 s ] [ CPU TIME: 4106.270846 s ] <<<<< .. + +* Energy of state 1 -153.9332330070190 +* S^2 of state 1 -0.5980164730712397E-10 +* Energy of state 2 -153.8953193105715 +* S^2 of state 2 0.9581205587528876E-10 +* Energy of state 3 -153.8727915522996 +* S^2 of state 3 0.1490659912422115E-10 +* Saved determinants 46985 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6851245 0.7428793 1.964772 + # Total weight 0.6851245 0.8230183 2.056898 + +.. >>>>> [ RES MEM : 1.700459 GB ] [ VIRT MEM : 8.670944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.761651 s ] [ CPU TIME: 4149.402524 s ] <<<<< .. + +* Number of generators 44432 + +.. >>>>> [ RES MEM : 1.700459 GB ] [ VIRT MEM : 8.670944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.762041 s ] [ CPU TIME: 4149.431241 s ] <<<<< .. + +* Number of selectors 44432 +* Number of comb teeth 95 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -153.9332330070190 +* PT2 Energy denominator -153.8953193105715 +* PT2 Energy denominator -153.8727915522996 + +.. >>>>> [ RES MEM : 1.716820 GB ] [ VIRT MEM : 8.685596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.801142 s ] [ CPU TIME: 4152.238078 s ] <<<<< .. + +* Number of generators 35043 + +.. >>>>> [ RES MEM : 1.716820 GB ] [ VIRT MEM : 8.685596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.801518 s ] [ CPU TIME: 4152.265831 s ] <<<<< .. + +* Number of selectors 35043 +* Number of comb teeth 90 +* pt2_n_tasks_max 4 +* Number of tasks 40223 +* Number of fragmented tasks 4316 +* Number of threads for PT2 72 +* Memory (Gb) 0.5352623708918691 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1631690393 0.102E-02 0.8965177310 0.0672861690 2.9815 + 6 -154.1628611920 0.685E-03 0.8929549656 0.0673142617 4.2375 + 9 -154.1626791060 0.675E-03 0.8918790494 0.0672826195 5.8518 + 15 -154.1630621584 0.481E-03 0.8937693692 0.0673614525 7.0345 + 20 -154.1630209565 0.313E-03 0.8937055853 0.0673485930 8.1686 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.196548 GB ] [ VIRT MEM : 9.010071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.196777 s ] [ CPU TIME: 4811.476380 s ] <<<<< .. + +* Number of generators 40748 + +.. >>>>> [ RES MEM : 2.196548 GB ] [ VIRT MEM : 9.010071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.197150 s ] [ CPU TIME: 4811.503775 s ] <<<<< .. + +* Number of selectors 40748 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46910 +* Number of fragmented tasks 5052 +* Number of threads for PT2 72 +* Memory (Gb) 0.5357122494280339 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0924688901 0.997E-03 0.7849473198 0.0570260253 3.6000 + 5 -154.0927844866 0.570E-03 0.7868107751 0.0570784625 5.6040 + 7 -154.0926028405 0.441E-03 0.7846006095 0.0570969598 6.7230 + 9 -154.0929057602 0.342E-03 0.7865998309 0.0571442254 7.8128 + 14 -154.0928701336 0.253E-03 0.7857835529 0.0571656515 9.1816 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.257095 GB ] [ VIRT MEM : 9.093948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.614524 s ] [ CPU TIME: 5477.093023 s ] <<<<< .. + +* Number of generators 32936 + +.. >>>>> [ RES MEM : 2.257095 GB ] [ VIRT MEM : 9.093948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.614881 s ] [ CPU TIME: 5477.119721 s ] <<<<< .. + +* Number of selectors 32936 +* Number of comb teeth 98 +* pt2_n_tasks_max 4 +* Number of tasks 37739 +* Number of fragmented tasks 4133 +* Number of threads for PT2 72 +* Memory (Gb) 0.5351113554835319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1061871502 0.105E-02 0.8945378987 0.0700204617 3.2450 + 6 -154.1066029725 0.506E-03 0.8976706091 0.0700634230 4.7308 + 9 -154.1067216889 0.373E-03 0.8978577136 0.0701105354 5.9422 +========== ================= =========== =============== =============== ================= + n_d = 81380 + Using pt2-matching weight in selection + # PT2 weight 0.6851245 0.7428793 1.964772 + # Total weight 0.6851245 0.8230183 2.056898 + +.. >>>>> [ RES MEM : 2.275703 GB ] [ VIRT MEM : 9.087116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.622811 s ] [ CPU TIME: 5970.862220 s ] <<<<< .. + +* Number of generators 44432 + +.. >>>>> [ RES MEM : 2.275703 GB ] [ VIRT MEM : 9.087116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.623202 s ] [ CPU TIME: 5970.890958 s ] <<<<< .. + +* Number of selectors 44432 +* Number of comb teeth 95 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.8569977 0.5778663 2.019264 + # Total weight 0.8569977 0.6402043 2.113944 +* Correlation ratio 0.6078410650820024 + +Summary at N_det = 46985 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.93323301 -153.89531931 -153.87279155 +# Excit. (au) 0.00000000 0.03791370 0.06044145 +# Excit. (eV) 0.00000000 1.03168463 1.64469640 +# PT2 -0.22989455 0.00024334 -0.19755082 0.00025331 -0.23370825 0.00025773 +# rPT2 -0.21538477 0.00022798 -0.18686837 0.00023961 -0.21841238 0.00024086 +# +# E+PT2 -154.16312756 0.00024334 -154.09287013 0.00025331 -154.10649980 0.00025773 +# E+rPT2 -154.14861778 0.00022798 -154.08218768 0.00023961 -154.09120393 0.00024086 +# Excit. (au) 0.00000000 0.00034413 0.07025742 0.00035125 0.05662776 0.00035445 +# Excit. (eV) 0.00000000 0.00936423 1.91180260 0.00955811 1.54092032 0.00964509 +# ============ ============================= ============================= ============================= + + N_det = 46985 + N_states = 3 + N_sop = 6607 + + * State 1 + < S^2 > = -5.980164730712397E-011 + E = -153.933233007019 + Variance = 0.894329610779427 + PT norm = 0.259551103836334 + PT2 = -0.229894549404791 + rPT2 = -0.215384771833961 + E+PT2 = -154.163127556424 +/- 2.433358615199335E-004 + E+rPT2 = -154.148617778853 +/- 2.279777365239219E-004 + + * State 2 + < S^2 > = 9.581205587528876E-011 + E = -153.895319310571 + Variance = 0.785783552908655 + PT norm = 0.239093394843488 + PT2 = -0.197550823044935 + rPT2 = -0.186868370886361 + E+PT2 = -154.092870133616 +/- 2.533122702772775E-004 + E+rPT2 = -154.082187681458 +/- 2.396145485127815E-004 + + * State 3 + < S^2 > = 1.490659912422115E-011 + E = -153.872791552300 + Variance = 0.897340405090061 + PT norm = 0.264635743938784 + PT2 = -0.233708248561520 + rPT2 = -0.218412376218947 + E+PT2 = -154.106499800861 +/- 2.577259155011725E-004 + E+rPT2 = -154.091203928519 +/- 2.408581210303196E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.791369644753217E-002 1.03168463217195 + Delta E = 6.044145471940965E-002 1.64469639794751 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.025742280738789E-002 1.91180259900791 + Delta E = 5.662775556268007E-002 1.54092031752312 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.643009739511285E-002 1.80765572913914 + Delta E = 5.741385033442725E-002 1.56231105415479 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.605926657090 + Vee = 149.325844349285 + Vecp = 0.000000000000000E+000 + T = 153.897029693741 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.952005297763 + Vee = 148.867921578177 + Vecp = 0.000000000000000E+000 + T = 153.738944801969 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.186256797821 + Vee = 149.063163752197 + Vecp = 0.000000000000000E+000 + T = 153.800481886280 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2351 -154.20493232 + -0.3320 -154.18388511 + -0.3964 -154.18349219 + -0.4015 -154.26233363 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2532 -154.06380336 0.14112896 3.84031615 + -0.3216 -154.11708532 0.06679979 1.81771563 + -0.3887 -154.11998855 0.06350364 1.72802268 + -0.4642 -154.11675676 0.14557687 3.96134996 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2789 -154.17491543 0.03001688 0.81680135 + -0.3414 -154.11201813 0.07186698 1.95560095 + -0.4220 -154.10887224 0.07461995 2.03051310 + -0.4525 -154.24123721 0.02109642 0.57406309 + =========== =================== =================== =================== + +* Number of unique alpha determinants 14131 +* Number of unique beta determinants 14131 + +.. >>>>> [ RES MEM : 2.232693 GB ] [ VIRT MEM : 9.033943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.563213 s ] [ CPU TIME: 6037.263297 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 98607 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1726426780223846 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8792116258 0.023484 0.736E-01 -153.8172801945 0.028652 0.696E-01 -153.7921775075 0.049455 0.557E-01 + 2 -154.0466883339 0.000832 0.720E-02 -153.9847347007 0.001096 0.769E-02 -153.9151607841 0.000872 0.313E-02 + 3 -154.0526916736 0.000101 0.258E-03 -153.9897604360 0.000193 0.437E-03 -153.9174851046 0.000082 0.335E-03 + 4 -154.0531012636 0.000007 0.220E-04 -153.9902954624 0.000031 0.485E-04 -153.9177240489 0.000022 0.101E-04 + 5 -154.0531292545 0.000001 0.163E-05 -153.9903594181 0.000004 0.433E-05 -153.9177388431 0.000015 0.147E-05 + 6 -154.0531319570 0.000000 0.794E-07 -153.9903667144 0.000000 0.275E-06 -153.9177397417 0.000019 0.285E-06 + 7 -154.0531321026 0.000000 0.401E-08 -153.9903671971 0.000000 0.153E-07 -153.9177393658 0.000010 0.683E-06 + 8 -154.0531321099 0.000000 0.150E-09 -153.9903672245 0.000000 0.800E-09 -153.9177393120 0.000000 0.907E-07 + 9 -154.0531321102 0.000000 0.767E-11 -153.9903672259 0.000000 0.432E-10 -153.9177394215 0.000000 0.476E-08 + 10 -154.0531321102 0.000000 0.432E-12 -153.9903672260 -0.000000 0.277E-11 -153.9177394286 0.000000 0.300E-09 + 11 -154.0531321102 0.000000 0.228E-13 -153.9903672260 -0.000000 0.171E-12 -153.9177394291 -0.000000 0.231E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.351006 GB ] [ VIRT MEM : 9.166096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.265794 s ] [ CPU TIME: 6517.833810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.298321 GB ] [ VIRT MEM : 9.099194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.272923 s ] [ CPU TIME: 6518.346754 s ] <<<<< .. + +* Energy of state 1 -154.0531321102068 +* S^2 of state 1 0.1576064402067143E-09 +* Energy of state 2 -153.9903672259978 +* S^2 of state 2 -0.3937180089838607E-10 +* Energy of state 3 -153.9177394290868 +* S^2 of state 3 -0.6633474303076710E-11 +* Saved determinants 98607 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8569977 0.5778663 2.019264 + # Total weight 0.8569977 0.6003731 2.637970 + +.. >>>>> [ RES MEM : 2.253471 GB ] [ VIRT MEM : 9.049801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.408819 s ] [ CPU TIME: 6581.210410 s ] <<<<< .. + +* Number of generators 96035 + +.. >>>>> [ RES MEM : 2.253471 GB ] [ VIRT MEM : 9.049801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.409763 s ] [ CPU TIME: 6581.277940 s ] <<<<< .. + +* Number of selectors 96035 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.0531321102068 +* PT2 Energy denominator -153.9903672259978 +* PT2 Energy denominator -153.9177394290868 + +.. >>>>> [ RES MEM : 2.294613 GB ] [ VIRT MEM : 9.091660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.532327 s ] [ CPU TIME: 6589.957858 s ] <<<<< .. + +* Number of generators 79670 + +.. >>>>> [ RES MEM : 2.294613 GB ] [ VIRT MEM : 9.091660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.532837 s ] [ CPU TIME: 6589.994754 s ] <<<<< .. + +* Number of selectors 79670 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 95274 +* Number of fragmented tasks 11062 +* Number of threads for PT2 72 +* Memory (Gb) 1.112455550208688 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1671074492 0.408E-03 0.5216208068 0.0283219211 7.8858 + 6 -154.1689384547 0.104E-02 0.5312643761 0.0286809251 8.9070 + 7 -154.1692486153 0.933E-03 0.5334242324 0.0287080746 11.1288 + 13 -154.1695955275 0.430E-03 0.5365165706 0.0287289705 12.4167 + 14 -154.1695758046 0.398E-03 0.5363338836 0.0287226740 13.4980 + 19 -154.1691474707 0.313E-03 0.5337254215 0.0286459249 15.6948 + 20 -154.1690583460 0.349E-03 0.5331148967 0.0286398297 16.8620 + 24 -154.1691033644 0.311E-03 0.5337946020 0.0286328190 18.3758 + 27 -154.1691330779 0.289E-03 0.5335571601 0.0286580233 20.8767 + 30 -154.1693188632 0.274E-03 0.5339693234 0.0287134277 22.1554 + 34 -154.1692839188 0.244E-03 0.5338831045 0.0287042712 23.8550 + 39 -154.1693883970 0.225E-03 0.5344665421 0.0287278939 25.2750 + 41 -154.1694353526 0.225E-03 0.5347854224 0.0287320423 26.5754 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.366814 GB ] [ VIRT MEM : 8.960983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.640658 s ] [ CPU TIME: 8570.421123 s ] <<<<< .. + +* Number of generators 77582 + +.. >>>>> [ RES MEM : 2.366814 GB ] [ VIRT MEM : 8.960983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.641120 s ] [ CPU TIME: 8570.455236 s ] <<<<< .. + +* Number of selectors 77582 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 91852 +* Number of fragmented tasks 10670 +* Number of threads for PT2 72 +* Memory (Gb) 1.112305660322308 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1113731088 0.118E-02 0.5516095361 0.0302191354 5.9282 + 5 -154.1114791804 0.590E-03 0.5499418058 0.0303084084 8.5930 + 7 -154.1124923799 0.767E-03 0.5546301252 0.0305511000 9.7393 + 9 -154.1121139576 0.714E-03 0.5523175706 0.0304887902 12.3540 + 12 -154.1123516260 0.495E-03 0.5533972543 0.0305535621 14.6040 + 19 -154.1119180050 0.448E-03 0.5519593675 0.0304370825 17.1270 + 27 -154.1118426884 0.337E-03 0.5512501318 0.0304220774 19.2390 + 28 -154.1117664863 0.334E-03 0.5507272324 0.0304101146 20.8060 + 29 -154.1117186110 0.325E-03 0.5505200569 0.0303989199 22.9520 + 32 -154.1116675246 0.291E-03 0.5498152660 0.0304014543 24.4811 + 41 -154.1112458003 0.260E-03 0.5480509813 0.0303049809 26.8547 + 42 -154.1112255887 0.254E-03 0.5480174739 0.0302977302 28.5020 + 47 -154.1110616769 0.247E-03 0.5469741839 0.0302751509 30.2785 + 58 -154.1111964461 0.199E-03 0.5473769648 0.0303132208 33.7536 + 71 -154.1111527852 0.190E-03 0.5469726250 0.0303084747 35.4124 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.875511 GB ] [ VIRT MEM : 9.482368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.847430 s ] [ CPU TIME: 11137.692855 s ] <<<<< .. + +* Number of generators 74523 + +.. >>>>> [ RES MEM : 2.875511 GB ] [ VIRT MEM : 9.482368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.847891 s ] [ CPU TIME: 11137.726413 s ] <<<<< .. + +* Number of selectors 74523 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* Number of tasks 82965 +* Number of fragmented tasks 6054 +* Number of threads for PT2 72 +* Memory (Gb) 1.112086065895855 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0953286935 0.386E-03 0.7363487904 0.0491879094 5.2196 + 5 -154.0950502811 0.508E-03 0.7335848473 0.0491794698 6.3155 + 7 -154.0946330816 0.573E-03 0.7324140138 0.0490402653 7.7153 + 9 -154.0944238428 0.499E-03 0.7305491199 0.0490303088 8.9196 + 12 -154.0942864155 0.455E-03 0.7301187791 0.0489830583 10.1549 + 18 -154.0940527663 0.372E-03 0.7283611666 0.0489528302 11.4666 + 19 -154.0940144470 0.366E-03 0.7280767405 0.0489525682 14.0687 + 23 -154.0938917757 0.334E-03 0.7270995527 0.0489451127 15.4679 + 29 -154.0939755161 0.300E-03 0.7279310734 0.0489471420 16.4831 + 32 -154.0941542584 0.290E-03 0.7288950094 0.0489789634 17.9877 +========== ================= =========== =============== =============== ================= + n_d = 170792 + Using pt2-matching weight in selection + # PT2 weight 0.8569977 0.5778663 2.019264 + # Total weight 0.8569977 0.6003731 2.637970 + +.. >>>>> [ RES MEM : 2.718548 GB ] [ VIRT MEM : 9.278362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.051310 s ] [ CPU TIME: 12494.325038 s ] <<<<< .. + +* Number of generators 96035 + +.. >>>>> [ RES MEM : 2.718548 GB ] [ VIRT MEM : 9.278362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.051840 s ] [ CPU TIME: 12494.363256 s ] <<<<< .. + +* Number of selectors 96035 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 0.4712180 0.4079022 2.692819 + # Total weight 0.4712180 0.4237894 3.517904 +* Correlation ratio 0.8004878616661320 + +Summary at N_det = 98607 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.05313211 -153.99036723 -153.91773943 +# Excit. (au) 0.00000000 0.06276488 0.13539268 +# Excit. (eV) 0.00000000 1.70792016 3.68422395 +# PT2 -0.11633842 0.00021116 -0.12078895 0.00018345 -0.17640089 0.00028382 +# rPT2 -0.11308998 0.00020526 -0.11723625 0.00017806 -0.16816428 0.00027057 +# +# E+PT2 -154.16947053 0.00021116 -154.11115618 0.00018345 -154.09414032 0.00028382 +# E+rPT2 -154.16622209 0.00020526 -154.10760347 0.00017806 -154.08590371 0.00027057 +# Excit. (au) 0.00000000 0.00029862 0.05831435 0.00027972 0.07533021 0.00035375 +# Excit. (eV) 0.00000000 0.00812590 1.58681493 0.00761150 2.04984026 0.00962615 +# ============ ============================= ============================= ============================= + + N_det = 98607 + N_states = 3 + N_sop = 15663 + + * State 1 + < S^2 > = 1.576064402067143E-010 + E = -154.053132110207 + Variance = 0.535437058265255 + PT norm = 0.169482725950567 + PT2 = -0.116338420662784 + rPT2 = -0.113089979489727 + E+PT2 = -154.169470530870 +/- 2.111571583376834E-004 + E+rPT2 = -154.166222089697 +/- 2.052611559403489E-004 + + * State 2 + < S^2 > = -3.937180089838607E-011 + E = -153.990367225998 + Variance = 0.547170093131811 + PT norm = 0.174079939262332 + PT2 = -0.120788954078577 + rPT2 = -0.117236247326218 + E+PT2 = -154.111156180076 +/- 1.834514895290626E-004 + E+rPT2 = -154.107603473324 +/- 1.780557201017008E-004 + + * State 3 + < S^2 > = -6.633474303076710E-012 + E = -153.917739429087 + Variance = 0.728736028361080 + PT norm = 0.221313185047383 + PT2 = -0.176400890283557 + rPT2 = -0.168164283412754 + E+PT2 = -154.094140319370 +/- 2.838216456101605E-004 + E+rPT2 = -154.085903712500 +/- 2.705692900661634E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.276488420900250E-002 1.70792015935694 + Delta E = 0.135392681120010 3.68422394828672 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.831435079320926E-002 1.58681492931439 + Delta E = 7.533021149923652E-002 2.04984026417935 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.861861637251309E-002 1.59509442067712 + Delta E = 8.031837719698842E-002 2.18557521949344 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.673106373335 + Vee = 149.182456890449 + Vecp = 0.000000000000000E+000 + T = 153.987697765634 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.119303851550 + Vee = 148.813707023844 + Vecp = 0.000000000000000E+000 + T = 153.865409994664 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.040606408413 + Vee = 148.888652641791 + Vecp = 0.000000000000000E+000 + T = 153.784394730490 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2154 -154.18568419 + -0.2351 -154.18692195 + -0.3320 -154.18553996 + -0.3964 -154.18497144 + -0.4015 -154.22555020 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1869 -154.15039482 0.03528937 0.96027306 + -0.2532 -154.11900017 0.06792178 1.84824655 + -0.3216 -154.12792316 0.05761680 1.56783366 + -0.3887 -154.12704597 0.05792547 1.57623287 + -0.4642 -154.12374866 0.10180154 2.77016204 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2184 -154.06816559 0.11751860 3.19784525 + -0.2789 -154.11918694 0.06773501 1.84316412 + -0.3414 -154.10310701 0.08243295 2.24311566 + -0.4220 -154.10385587 0.08111557 2.20726790 + -0.4525 -154.19164237 0.03390782 0.92267917 + =========== =================== =================== =================== + +* Number of unique beta determinants 26015 +* Number of unique alpha determinants 26015 + +.. >>>>> [ RES MEM : 2.780659 GB ] [ VIRT MEM : 9.338623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.272998 s ] [ CPU TIME: 12650.982138 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 208122 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3529890179634094 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9450591357 0.058621 0.588E-01 -153.8885487838 0.051105 0.557E-01 -153.7876703589 0.067572 0.922E-01 + 2 -154.0674092245 0.002151 0.366E-02 -154.0025452103 0.001653 0.321E-02 -153.9933266000 0.002026 0.691E-02 + 3 -154.0710928457 0.000456 0.271E-03 -154.0057681401 0.000356 0.378E-03 -153.9992383407 0.000203 0.420E-03 + 4 -154.0714115523 0.000079 0.303E-04 -154.0060993623 0.000079 0.462E-04 -153.9996942961 0.000110 0.170E-04 + 5 -154.0714433168 0.000005 0.237E-05 -154.0061439428 0.000005 0.414E-05 -153.9997179900 0.000072 0.656E-05 + 6 -154.0714469426 0.000000 0.143E-06 -154.0061496284 0.000000 0.221E-06 -153.9997202684 0.000086 0.231E-05 + 7 -154.0714471672 0.000000 0.123E-07 -154.0061499675 0.000000 0.192E-07 -153.9997201951 0.000085 0.230E-05 + 8 -154.0714471844 0.000000 0.150E-08 -154.0061499889 0.000000 0.308E-08 -153.9997181698 0.000046 0.191E-05 + 9 -154.0714471867 0.000000 0.224E-09 -154.0061499905 0.000000 0.670E-09 -153.9997178590 0.000002 0.531E-06 + 10 -154.0714471871 0.000000 0.110E-10 -154.0061499913 0.000000 0.345E-10 -153.9997184671 0.000000 0.264E-07 + 11 -154.0714471871 -0.000000 0.766E-12 -154.0061499914 0.000000 0.279E-11 -153.9997185088 0.000000 0.221E-08 + 12 -154.0714471871 -0.000000 0.486E-13 -154.0061499914 0.000000 0.202E-12 -153.9997185121 0.000000 0.165E-09 + 13 -154.0714471871 -0.000000 0.318E-14 -154.0061499914 0.000000 0.140E-13 -153.9997185124 -0.000000 0.121E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.882423 GB ] [ VIRT MEM : 9.451225 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.563120 s ] [ CPU TIME: 14342.892157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.752277 GB ] [ VIRT MEM : 9.311081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.581537 s ] [ CPU TIME: 14344.215583 s ] <<<<< .. + +* Energy of state 1 -154.0714471871149 +* S^2 of state 1 -0.1602958849765104E-11 +* Energy of state 2 -154.0061499913571 +* S^2 of state 2 0.2326931534726439E-10 +* Energy of state 3 -153.9997185123896 +* S^2 of state 3 -0.6931767988716670E-10 +* Saved determinants 208122 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4712180 0.4079022 2.692819 + # Total weight 0.4712180 0.4233196 3.688400 + +.. >>>>> [ RES MEM : 2.569675 GB ] [ VIRT MEM : 9.124432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.724231 s ] [ CPU TIME: 14428.270785 s ] <<<<< .. + +* Number of generators 204033 + +.. >>>>> [ RES MEM : 2.569675 GB ] [ VIRT MEM : 9.124432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.725012 s ] [ CPU TIME: 14428.326003 s ] <<<<< .. + +* Number of selectors 204033 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* PT2 Energy denominator -154.0714471871149 +* PT2 Energy denominator -154.0061499913571 +* PT2 Energy denominator -153.9997185123896 + +.. >>>>> [ RES MEM : 2.671997 GB ] [ VIRT MEM : 9.230854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.923910 s ] [ CPU TIME: 14442.547886 s ] <<<<< .. + +* Number of generators 153019 + +.. >>>>> [ RES MEM : 2.671997 GB ] [ VIRT MEM : 9.230854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.924575 s ] [ CPU TIME: 14442.596356 s ] <<<<< .. + +* Number of selectors 153019 +* Number of comb teeth 100 +* pt2_n_tasks_max 16 +* Number of tasks 201022 +* Number of fragmented tasks 12745 +* Number of threads for PT2 72 +* Memory (Gb) 2.335407704599202 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1701121973 0.966E-03 0.4703785219 0.0232581096 9.5213 + 4 -154.1704532706 0.847E-03 0.4730954870 0.0232996640 10.8023 + 6 -154.1721009107 0.127E-02 0.4827712308 0.0235988587 12.5774 + 7 -154.1718114730 0.110E-02 0.4810200591 0.0235550020 14.1611 + 9 -154.1716437039 0.102E-02 0.4790378855 0.0235683901 17.3033 + 13 -154.1716445201 0.705E-03 0.4788144410 0.0235888899 19.2903 + 17 -154.1720007086 0.585E-03 0.4811350732 0.0236479410 21.0563 + 19 -154.1718393480 0.552E-03 0.4801700800 0.0236174685 22.9750 + 22 -154.1716718967 0.494E-03 0.4794186000 0.0235761006 24.0103 + 23 -154.1714392834 0.485E-03 0.4781135912 0.0235351808 25.3214 + 25 -154.1713617998 0.470E-03 0.4779096178 0.0235144408 26.7373 + 27 -154.1713286869 0.445E-03 0.4778300700 0.0235043815 28.9113 + 29 -154.1713183562 0.402E-03 0.4778148928 0.0235045929 30.1722 + 32 -154.1712019797 0.370E-03 0.4777146380 0.0234650833 31.7353 + 33 -154.1712211000 0.359E-03 0.4778474702 0.0234685365 32.7493 + 35 -154.1712099884 0.332E-03 0.4779198740 0.0234610731 34.7018 + 37 -154.1712980781 0.322E-03 0.4785069235 0.0234766499 36.8323 + 41 -154.1713075830 0.289E-03 0.4785158008 0.0234810674 38.2653 + 43 -154.1714151982 0.298E-03 0.4792631943 0.0234999601 39.3113 + 47 -154.1713841298 0.280E-03 0.4792068462 0.0234898837 41.4653 + 50 -154.1714772692 0.255E-03 0.4799073778 0.0235006754 42.9494 + 53 -154.1713923528 0.234E-03 0.4794300826 0.0234825355 44.1803 + 56 -154.1714036624 0.232E-03 0.4794943081 0.0234844089 46.1374 + 63 -154.1714351954 0.226E-03 0.4802252703 0.0234725107 47.6063 + 67 -154.1713927958 0.216E-03 0.4799649196 0.0234651989 48.8353 + 69 -154.1714699759 0.216E-03 0.4804436647 0.0234785346 50.0255 + 74 -154.1714960026 0.202E-03 0.4808340425 0.0234753416 51.5343 + 78 -154.1715935943 0.187E-03 0.4812569760 0.0234979189 53.4705 + 82 -154.1715450991 0.181E-03 0.4808574739 0.0234935685 55.7764 + 87 -154.1715425413 0.175E-03 0.4806409182 0.0234966993 56.7964 + 89 -154.1715321134 0.172E-03 0.4806275236 0.0234929978 58.2873 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.853691 GB ] [ VIRT MEM : 9.412781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.162710 s ] [ CPU TIME: 18618.749558 s ] <<<<< .. + +* Number of generators 162139 + +.. >>>>> [ RES MEM : 2.853691 GB ] [ VIRT MEM : 9.412781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.163389 s ] [ CPU TIME: 18618.797202 s ] <<<<< .. + +* Number of selectors 162139 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 206718 +* Number of fragmented tasks 12082 +* Number of threads for PT2 72 +* Memory (Gb) 2.336102435477078 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1128677474 0.223E-02 0.5039315031 0.0256474130 11.2153 + 4 -154.1130337868 0.151E-02 0.5028163038 0.0257394445 13.7894 + 7 -154.1132415829 0.900E-03 0.5022052117 0.0258316441 15.6186 + 8 -154.1128915945 0.843E-03 0.5011276049 0.0257225311 17.5970 + 11 -154.1131963942 0.662E-03 0.5014972909 0.0258323144 19.3966 + 12 -154.1132485950 0.605E-03 0.5026895697 0.0258177430 20.8416 + 14 -154.1132952000 0.533E-03 0.5021191466 0.0258488662 22.6747 + 15 -154.1136389756 0.607E-03 0.5036818308 0.0259357417 24.4260 + 19 -154.1138095352 0.499E-03 0.5052619594 0.0259391769 26.9516 + 20 -154.1137892134 0.473E-03 0.5051295138 0.0259341794 28.0425 + 22 -154.1139242356 0.451E-03 0.5065768371 0.0259338468 29.1006 + 24 -154.1138682844 0.406E-03 0.5060534440 0.0259340106 30.3343 + 27 -154.1140619225 0.399E-03 0.5072617125 0.0259626745 32.7899 + 28 -154.1140328107 0.386E-03 0.5069186592 0.0259639802 34.3395 + 32 -154.1138598630 0.343E-03 0.5058111743 0.0259318063 38.0935 + 35 -154.1137930833 0.319E-03 0.5058773732 0.0259023968 39.4716 + 39 -154.1138253676 0.300E-03 0.5063196058 0.0259005220 40.7456 + 41 -154.1137419054 0.278E-03 0.5059810940 0.0258747040 42.6626 + 43 -154.1137136239 0.267E-03 0.5057543980 0.0258718044 44.5138 + 47 -154.1137085192 0.248E-03 0.5056485955 0.0258729129 47.1136 + 51 -154.1136788073 0.241E-03 0.5056345329 0.0258613908 48.2187 + 53 -154.1137074512 0.234E-03 0.5060875140 0.0258553001 50.0676 + 58 -154.1136682826 0.223E-03 0.5059964607 0.0258423121 52.3345 + 63 -154.1136088715 0.212E-03 0.5053309109 0.0258416344 54.0268 + 71 -154.1134304858 0.201E-03 0.5042586004 0.0258089953 56.6472 + 74 -154.1134363438 0.195E-03 0.5043822417 0.0258075466 58.4652 + 78 -154.1134317055 0.189E-03 0.5041519601 0.0258125016 59.6350 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.225594 GB ] [ VIRT MEM : 9.832199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.850157 s ] [ CPU TIME: 22915.339545 s ] <<<<< .. + +* Number of generators 194805 + +.. >>>>> [ RES MEM : 3.225594 GB ] [ VIRT MEM : 9.832199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.850927 s ] [ CPU TIME: 22915.394936 s ] <<<<< .. + +* Number of selectors 194805 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 240171 +* Number of fragmented tasks 11810 +* Number of threads for PT2 72 +* Memory (Gb) 2.338567526452243 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0996869291 0.165E-02 0.4739826265 0.0238386244 13.1068 + 4 -154.1000311507 0.979E-03 0.4759902679 0.0238673784 15.1660 + 5 -154.0998578960 0.763E-03 0.4747089858 0.0238502584 16.8360 + 7 -154.1002309822 0.780E-03 0.4775919149 0.0238732024 18.9010 + 8 -154.1001827062 0.669E-03 0.4777794652 0.0238424331 24.9320 + 13 -154.1003988286 0.588E-03 0.4777880348 0.0239149332 26.0647 + 14 -154.1004192531 0.544E-03 0.4782072337 0.0239112488 27.1810 + 15 -154.1002232610 0.544E-03 0.4771123855 0.0238754144 28.4253 + 18 -154.1002948951 0.461E-03 0.4772743803 0.0238997444 30.5930 + 19 -154.1003914953 0.400E-03 0.4778185919 0.0239177750 32.0151 + 20 -154.1003567779 0.381E-03 0.4773013392 0.0239240300 35.0170 + 24 -154.1004140390 0.337E-03 0.4779335620 0.0239296351 37.8930 + 27 -154.1002525834 0.326E-03 0.4770703844 0.0238957012 40.0450 + 29 -154.1001819054 0.318E-03 0.4770493439 0.0238635366 42.9730 + 32 -154.1001676919 0.305E-03 0.4766900103 0.0238703706 44.6030 + 33 -154.1001917611 0.293E-03 0.4767169777 0.0238801974 45.8750 + 35 -154.1001823922 0.276E-03 0.4769338389 0.0238692844 47.2541 + 36 -154.1002252973 0.272E-03 0.4774206006 0.0238682856 48.3900 + 39 -154.1002662612 0.245E-03 0.4773695095 0.0238889648 49.4691 + 42 -154.1002944059 0.228E-03 0.4777413976 0.0238921610 53.7120 + 45 -154.1003504150 0.207E-03 0.4779708077 0.0239063787 54.7731 + 47 -154.1002904849 0.207E-03 0.4776088593 0.0238951692 56.6730 + 50 -154.1003148242 0.189E-03 0.4775423891 0.0239052111 58.4380 + 52 -154.1003965783 0.191E-03 0.4782864053 0.0239128149 59.5131 + 55 -154.1003566398 0.182E-03 0.4780197150 0.0239062290 62.6738 + 58 -154.1004533053 0.183E-03 0.4787593106 0.0239176009 64.0509 +========== ================= =========== =============== =============== ================= + n_d = 360477 + Using pt2-matching weight in selection + # PT2 weight 0.4712180 0.4079022 2.692819 + # Total weight 0.4712180 0.4233196 3.688400 + +.. >>>>> [ RES MEM : 3.546677 GB ] [ VIRT MEM : 10.040783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.618444 s ] [ CPU TIME: 27573.174182 s ] <<<<< .. + +* Number of generators 204033 + +.. >>>>> [ RES MEM : 3.546677 GB ] [ VIRT MEM : 10.040783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.619201 s ] [ CPU TIME: 27573.229627 s ] <<<<< .. + +* Number of selectors 204033 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 + Using pt2-matching weight in selection + # PT2 weight 0.5900564 0.5044138 1.739020 + # Total weight 0.5900564 0.5234790 2.381966 +* Correlation ratio 0.8283473475391144 + +Summary at N_det = 208122 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.07144719 -154.00614999 -153.99971851 +# Excit. (au) 0.00000000 0.06529720 0.07172867 +# Excit. (eV) 0.00000000 1.77682789 1.95183742 +# PT2 -0.10011987 0.00017409 -0.10727987 0.00018708 -0.10073644 0.00017179 +# rPT2 -0.09782122 0.00017009 -0.10458031 0.00018237 -0.09838291 0.00016777 +# +# E+PT2 -154.17156706 0.00017409 -154.11342986 0.00018708 -154.10045495 0.00017179 +# E+rPT2 -154.16926841 0.00017009 -154.11073030 0.00018237 -154.09810142 0.00016777 +# Excit. (au) 0.00000000 0.00024620 0.05813720 0.00025555 0.07111210 0.00024458 +# Excit. (eV) 0.00000000 0.00669937 1.58199437 0.00695380 1.93505967 0.00665525 +# ============ ============================= ============================= ============================= + + N_det = 208122 + N_states = 3 + N_sop = 26179 + + * State 1 + < S^2 > = -1.602958849765104E-012 + E = -154.071447187115 + Variance = 0.480870228668835 + PT norm = 0.153291937119042 + PT2 = -0.100119868594637 + rPT2 = -9.782122457177601E-002 + E+PT2 = -154.171567055710 +/- 1.740876641262158E-004 + E+rPT2 = -154.169268411687 +/- 1.700907994257854E-004 + + * State 2 + < S^2 > = 2.326931534726439E-011 + E = -154.006149991357 + Variance = 0.504094037934680 + PT norm = 0.160665071082843 + PT2 = -0.107279865698678 + rPT2 = -0.104580306525642 + E+PT2 = -154.113429857056 +/- 1.870770922941795E-004 + E+rPT2 = -154.110730297883 +/- 1.823695390428911E-004 + + * State 3 + < S^2 > = -6.931767988716670E-011 + E = -153.999718512390 + Variance = 0.478695421226193 + PT norm = 0.154667759262055 + PT2 = -0.100736439373826 + rPT2 = -9.838291196545974E-002 + E+PT2 = -154.100454951763 +/- 1.717873589466068E-004 + E+rPT2 = -154.098101424355 +/- 1.677738534047712E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.529719575772219E-002 1.77682789332851 + Delta E = 7.172867472530697E-002 1.95183741850569 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.813719865368193E-002 1.58199437217986 + Delta E = 7.111210394611873E-002 1.93505966647576 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.853811380387697E-002 1.59290383335132 + Delta E = 7.116698733162252E-002 1.93655312004772 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.700442294285 + Vee = 149.174566072448 + Vecp = 0.000000000000000E+000 + T = 154.004609427677 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.126689602697 + Vee = 148.792026795522 + Vecp = 0.000000000000000E+000 + T = 153.878693208774 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.123085796666 + Vee = 148.811873341988 + Vecp = 0.000000000000000E+000 + T = 153.861674335244 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1131 -154.18878506 + -0.2154 -154.18614604 + -0.2351 -154.18705521 + -0.3320 -154.18606716 + -0.3964 -154.18557415 + -0.4015 -154.21475908 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1172 -154.13656830 0.05221676 1.42089092 + -0.1869 -154.14825847 0.03788758 1.03097388 + -0.2532 -154.12520442 0.06185079 1.68304649 + -0.3216 -154.13032853 0.05573863 1.51672594 + -0.3887 -154.12925858 0.05631557 1.53242530 + -0.4642 -154.12646406 0.08829502 2.40263071 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1682 -154.11529866 0.07348641 1.99966774 + -0.2184 -154.10221163 0.08393441 2.28397250 + -0.2789 -154.11358156 0.07347365 1.99932062 + -0.3414 -154.10683864 0.07922853 2.15591885 + -0.4220 -154.10641857 0.07915557 2.15393372 + -0.4525 -154.16046389 0.05429519 1.47744794 + =========== =================== =================== =================== + +* Number of unique beta determinants 53435 +* Number of unique alpha determinants 53435 + +.. >>>>> [ RES MEM : 3.189236 GB ] [ VIRT MEM : 9.658176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.388000 s ] [ CPU TIME: 27983.848411 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 455307 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7618095278739929 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0075779471 0.024516 0.287E-01 -153.9327803252 0.029398 0.457E-01 -153.8572047762 0.066895 0.701E-01 + 2 -154.0870291379 0.000479 0.130E-02 -154.0209602149 0.000671 0.356E-02 -154.0194560947 0.001502 0.287E-02 + 3 -154.0886433128 0.000043 0.192E-03 -154.0252873673 0.000073 0.673E-03 -154.0234100770 0.000128 0.454E-03 + 4 -154.0888435938 0.000004 0.200E-04 -154.0260192644 0.000008 0.145E-03 -154.0237686623 0.000016 0.286E-04 + 5 -154.0888792138 0.000001 0.298E-05 -154.0261868797 0.000005 0.166E-04 -154.0238179208 0.000001 0.632E-05 + 6 -154.0888835708 0.000000 0.199E-06 -154.0262100104 0.000001 0.110E-05 -154.0238283434 0.000001 0.109E-05 + 7 -154.0888839388 0.000000 0.130E-07 -154.0262120206 0.000000 0.120E-06 -154.0238300433 0.000000 0.321E-06 + 8 -154.0888839633 0.000000 0.106E-08 -154.0262122135 0.000000 0.187E-07 -154.0238302931 0.000000 0.169E-07 + 9 -154.0888839648 0.000000 0.232E-09 -154.0262122250 0.000000 0.797E-08 -154.0238303203 0.000000 0.253E-08 + 10 -154.0888839651 0.000000 0.195E-10 -154.0262122281 0.000000 0.624E-09 -154.0238303225 0.000000 0.165E-09 + 11 -154.0888839651 0.000000 0.235E-11 -154.0262122289 0.000000 0.772E-10 -154.0238303228 -0.000000 0.198E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.589024 GB ] [ VIRT MEM : 10.120937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.400578 s ] [ CPU TIME: 31836.151062 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.141220 GB ] [ VIRT MEM : 9.611649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.478038 s ] [ CPU TIME: 31841.715590 s ] <<<<< .. + +* Energy of state 1 -154.0888839651235 +* S^2 of state 1 0.1778712962785111E-10 +* Energy of state 2 -154.0262122289334 +* S^2 of state 2 0.5604191371909614E-09 +* Energy of state 3 -154.0238303227849 +* S^2 of state 3 -0.1801568288436733E-10 +* Saved determinants 455307 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5900564 0.5044138 1.739020 + # Total weight 0.5900564 0.5332211 2.248154 + +.. >>>>> [ RES MEM : 3.116482 GB ] [ VIRT MEM : 9.583332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.229939 s ] [ CPU TIME: 31980.200632 s ] <<<<< .. + +* Number of generators 447269 + +.. >>>>> [ RES MEM : 3.116482 GB ] [ VIRT MEM : 9.583332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.231247 s ] [ CPU TIME: 31980.295295 s ] <<<<< .. + +* Number of selectors 447269 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.0888839651235 +* PT2 Energy denominator -154.0262122289334 +* PT2 Energy denominator -154.0238303227849 + +.. >>>>> [ RES MEM : 3.343643 GB ] [ VIRT MEM : 9.816555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.681920 s ] [ CPU TIME: 32011.597896 s ] <<<<< .. + +* Number of generators 315385 + +.. >>>>> [ RES MEM : 3.343643 GB ] [ VIRT MEM : 9.816555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.682942 s ] [ CPU TIME: 32011.671988 s ] <<<<< .. + +* Number of selectors 315385 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 401798 +* Number of fragmented tasks 15400 +* Number of threads for PT2 72 +* Memory (Gb) 5.095407414995134 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1756130382 0.728E-03 0.4389311933 0.0190729059 17.0342 + 5 -154.1753459149 0.489E-03 0.4358741185 0.0190750026 18.7374 + 6 -154.1754591346 0.462E-03 0.4368415049 0.0190747357 22.7121 + 7 -154.1757082495 0.466E-03 0.4386232584 0.0191061857 24.8955 + 8 -154.1753109788 0.644E-03 0.4364868022 0.0190294404 26.3102 + 9 -154.1757024519 0.695E-03 0.4383274737 0.0191102694 28.0382 + 11 -154.1755866957 0.450E-03 0.4366913875 0.0191142723 30.3104 + 12 -154.1755211904 0.416E-03 0.4359785006 0.0191102106 32.1002 + 14 -154.1757780100 0.447E-03 0.4379318786 0.0191532408 34.6702 + 17 -154.1758181505 0.402E-03 0.4378286280 0.0191629414 35.9092 + 18 -154.1759357801 0.397E-03 0.4388558248 0.0191715519 36.9806 + 19 -154.1760081971 0.382E-03 0.4394073207 0.0191820207 39.3416 + 20 -154.1761500958 0.413E-03 0.4400980673 0.0192117003 42.4273 + 25 -154.1762127364 0.367E-03 0.4409572263 0.0192071104 44.4653 + 27 -154.1762201913 0.346E-03 0.4405728650 0.0192268665 48.6912 + 29 -154.1761917355 0.328E-03 0.4405550112 0.0192171582 49.8853 + 30 -154.1760923032 0.332E-03 0.4398389093 0.0192044982 51.4494 + 32 -154.1762099578 0.322E-03 0.4407571142 0.0192182583 56.1568 + 34 -154.1763043916 0.287E-03 0.4413417683 0.0192329836 57.1724 + 36 -154.1762675158 0.291E-03 0.4408701787 0.0192334800 59.0592 + 39 -154.1761127031 0.271E-03 0.4399925621 0.0192008886 60.6022 + 41 -154.1760860046 0.258E-03 0.4398412275 0.0191974117 62.3282 + 43 -154.1760794962 0.260E-03 0.4397580488 0.0191978037 65.4438 + 46 -154.1761071563 0.250E-03 0.4399470700 0.0192017337 66.5909 + 48 -154.1759982527 0.244E-03 0.4393651447 0.0191807910 68.6542 + 50 -154.1759532361 0.237E-03 0.4392418541 0.0191686035 71.0663 + 51 -154.1759695261 0.232E-03 0.4393488474 0.0191721500 72.9453 + 54 -154.1759770706 0.239E-03 0.4394061933 0.0191749173 74.6796 + 56 -154.1759546520 0.231E-03 0.4392399707 0.0191734980 76.0295 + 60 -154.1758895678 0.214E-03 0.4385331378 0.0191735810 77.7156 + 63 -154.1759090348 0.204E-03 0.4387298580 0.0191744110 79.6262 + 65 -154.1758903579 0.203E-03 0.4386514951 0.0191697019 81.0943 + 70 -154.1758542732 0.192E-03 0.4383437008 0.0191684693 82.9008 + 73 -154.1758874820 0.180E-03 0.4385588058 0.0191712217 84.3770 + 76 -154.1759191056 0.174E-03 0.4387746789 0.0191749166 85.4512 + 77 -154.1759384621 0.173E-03 0.4389019280 0.0191775769 87.3772 + 78 -154.1759576145 0.172E-03 0.4390438340 0.0191801624 88.4285 + 80 -154.1759853756 0.170E-03 0.4392025911 0.0191849280 90.0211 + 84 -154.1759629010 0.173E-03 0.4390398684 0.0191812352 92.2744 + 86 -154.1759759178 0.170E-03 0.4390353120 0.0191861401 94.8642 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.635284 GB ] [ VIRT MEM : 10.160263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.342968 s ] [ CPU TIME: 39047.598162 s ] <<<<< .. + +* Number of generators 354540 + +.. >>>>> [ RES MEM : 3.635284 GB ] [ VIRT MEM : 10.160263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.344061 s ] [ CPU TIME: 39047.676138 s ] <<<<< .. + +* Number of selectors 354540 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 452190 +* Number of fragmented tasks 15048 +* Number of threads for PT2 72 +* Memory (Gb) 5.098378366976976 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1183213664 0.667E-03 0.4611779339 0.0204828009 23.2346 + 5 -154.1183968415 0.711E-03 0.4607177275 0.0205265267 24.3567 + 6 -154.1185161851 0.586E-03 0.4609653133 0.0205486344 29.0985 + 7 -154.1186491680 0.510E-03 0.4601257635 0.0206346199 30.3364 + 8 -154.1183215060 0.470E-03 0.4579786672 0.0205839614 34.8746 + 9 -154.1184763094 0.393E-03 0.4587236120 0.0206204572 36.4002 + 11 -154.1186874225 0.389E-03 0.4597168984 0.0206720843 37.9649 + 12 -154.1183594391 0.488E-03 0.4571859328 0.0206353220 41.0556 + 13 -154.1184720078 0.462E-03 0.4586060388 0.0206313271 48.0526 + 19 -154.1188334264 0.358E-03 0.4601998973 0.0207218278 50.0359 + 20 -154.1185417354 0.428E-03 0.4585954732 0.0206601010 53.5506 + 23 -154.1185430427 0.393E-03 0.4582391673 0.0206733693 54.9836 + 24 -154.1185663147 0.377E-03 0.4583445558 0.0206796509 58.8322 + 26 -154.1186508725 0.352E-03 0.4592799100 0.0206750351 61.1716 + 28 -154.1184906517 0.368E-03 0.4582455405 0.0206555372 63.0226 + 30 -154.1183851684 0.355E-03 0.4575357413 0.0206439249 69.5444 + 33 -154.1181948284 0.340E-03 0.4564604509 0.0206088293 72.1414 + 34 -154.1181243570 0.337E-03 0.4561744564 0.0205908320 73.4287 + 36 -154.1181520886 0.325E-03 0.4562785028 0.0205976435 75.0146 + 40 -154.1179244139 0.305E-03 0.4545333704 0.0205729752 76.9046 + 41 -154.1178936947 0.299E-03 0.4545119911 0.0205624841 79.5214 + 42 -154.1179597042 0.299E-03 0.4546640636 0.0205831221 83.1456 + 43 -154.1180268943 0.300E-03 0.4552248406 0.0205895977 84.3896 + 47 -154.1178041283 0.274E-03 0.4544795927 0.0205306124 85.5408 + 48 -154.1178219545 0.269E-03 0.4547744700 0.0205294284 87.3196 + 49 -154.1178280858 0.263E-03 0.4548817842 0.0205295553 88.9326 + 50 -154.1178642587 0.269E-03 0.4550841593 0.0205378571 93.7596 + 54 -154.1178652371 0.259E-03 0.4550005878 0.0205392133 96.0552 + 58 -154.1178893255 0.245E-03 0.4553529895 0.0205345355 100.0246 + 67 -154.1177325404 0.240E-03 0.4544166915 0.0205074239 102.8286 + 69 -154.1177764150 0.239E-03 0.4547087687 0.0205139412 104.2672 + 71 -154.1177004937 0.238E-03 0.4541558424 0.0205045418 107.7291 + 74 -154.1177556924 0.230E-03 0.4544962842 0.0205154241 109.1094 + 77 -154.1177533712 0.222E-03 0.4546018677 0.0205111564 115.1816 + 83 -154.1177553574 0.207E-03 0.4545572890 0.0205134652 116.3878 + 87 -154.1177013131 0.201E-03 0.4540635718 0.0205090200 119.9316 + 91 -154.1176469715 0.195E-03 0.4538647266 0.0204953035 122.7934 + 92 -154.1176534637 0.193E-03 0.4539391112 0.0204950458 125.2946 + 103 -154.1176344389 0.174E-03 0.4538882879 0.0204909808 127.4826 + 104 -154.1176506956 0.173E-03 0.4539485209 0.0204952268 130.7406 + 105 -154.1176484022 0.171E-03 0.4539386295 0.0204952230 132.4125 + 111 -154.1177001650 0.160E-03 0.4542632366 0.0205034454 135.9931 + 117 -154.1177610483 0.163E-03 0.4545735956 0.0205154522 138.3743 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.589005 GB ] [ VIRT MEM : 10.172165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.906772 s ] [ CPU TIME: 49079.422991 s ] <<<<< .. + +* Number of generators 430291 + +.. >>>>> [ RES MEM : 3.589005 GB ] [ VIRT MEM : 10.172165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.908036 s ] [ CPU TIME: 49079.513278 s ] <<<<< .. + +* Number of selectors 430291 +* Number of comb teeth 100 +* pt2_n_tasks_max 44 +* Number of tasks 526995 +* Number of fragmented tasks 14378 +* Number of threads for PT2 72 +* Memory (Gb) 5.104136569686234 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1049075867 0.117E-02 0.4200944203 0.0172053073 27.8162 + 4 -154.1058634439 0.120E-02 0.4281416387 0.0173136454 31.7429 + 5 -154.1054566963 0.100E-02 0.4250501141 0.0172659825 39.2773 + 7 -154.1049222388 0.747E-03 0.4198992327 0.0172544573 46.1812 + 8 -154.1048103313 0.653E-03 0.4194532013 0.0172509344 53.4802 + 12 -154.1041732333 0.533E-03 0.4135480271 0.0171998100 54.6372 + 14 -154.1042197065 0.465E-03 0.4141849238 0.0171913925 58.5477 + 15 -154.1042301302 0.443E-03 0.4141438352 0.0172021877 64.3682 + 18 -154.1040974180 0.390E-03 0.4139514828 0.0171545776 65.8492 + 19 -154.1042083129 0.386E-03 0.4143476386 0.0171795677 69.9981 + 20 -154.1041800436 0.358E-03 0.4142309048 0.0171762812 71.1312 + 21 -154.1040690976 0.358E-03 0.4139105511 0.0171436246 73.5487 + 24 -154.1040921497 0.355E-03 0.4133733873 0.0171710680 78.6472 + 26 -154.1039837836 0.347E-03 0.4131249992 0.0171353005 81.2821 + 28 -154.1038640883 0.335E-03 0.4122532615 0.0171175168 89.0964 + 31 -154.1038293114 0.315E-03 0.4121298017 0.0171141683 92.0616 + 32 -154.1038795559 0.309E-03 0.4122959579 0.0171300767 93.3322 + 33 -154.1038677940 0.299E-03 0.4122585568 0.0171262154 97.1419 + 34 -154.1039483950 0.301E-03 0.4127354800 0.0171430931 98.8702 + 36 -154.1039547399 0.285E-03 0.4129642900 0.0171390770 102.3602 + 37 -154.1039923021 0.280E-03 0.4131437837 0.0171475704 103.5662 + 40 -154.1039863572 0.234E-03 0.4126639419 0.0171626277 105.8822 + 41 -154.1040186053 0.231E-03 0.4131378682 0.0171588893 108.9481 + 42 -154.1040474552 0.216E-03 0.4132018116 0.0171691404 112.6642 + 43 -154.1040875253 0.214E-03 0.4135669242 0.0171717368 117.5573 + 49 -154.1041426305 0.190E-03 0.4139359139 0.0171815387 120.0324 + 51 -154.1041695811 0.185E-03 0.4139886298 0.0171908439 123.2524 + 54 -154.1042071051 0.174E-03 0.4145444312 0.0171862644 125.7583 + 58 -154.1040979144 0.185E-03 0.4138461078 0.0171674654 129.4272 + 60 -154.1041045088 0.180E-03 0.4138792628 0.0171676745 130.7852 + 61 -154.1040922587 0.177E-03 0.4137840757 0.0171666839 132.3744 + 63 -154.1042041998 0.184E-03 0.4143957770 0.0171891209 133.6202 + 67 -154.1042222253 0.174E-03 0.4146851672 0.0171865719 138.1544 + 70 -154.1041942846 0.171E-03 0.4145334864 0.0171803323 140.4153 + 73 -154.1041605837 0.167E-03 0.4142949800 0.0171772444 141.7902 + 74 -154.1041579178 0.165E-03 0.4142136079 0.0171789802 145.0082 + 75 -154.1041658689 0.163E-03 0.4143237312 0.0171779267 146.2903 + 77 -154.1042270394 0.161E-03 0.4145462230 0.0171941336 147.7715 + 78 -154.1042326091 0.159E-03 0.4145947441 0.0171947266 149.2975 + 82 -154.1043047033 0.156E-03 0.4150532231 0.0172067166 151.2722 + 85 -154.1042749911 0.155E-03 0.4147691842 0.0172065098 153.3252 + 86 -154.1042667091 0.154E-03 0.4146849695 0.0172056718 161.8994 + 91 -154.1042846013 0.147E-03 0.4149053082 0.0172056344 163.5200 + 95 -154.1043344265 0.147E-03 0.4151306793 0.0172175148 164.9055 +========== ================= =========== =============== =============== ================= + n_d = 788614 + Using pt2-matching weight in selection + # PT2 weight 0.5900564 0.5044138 1.739020 + # Total weight 0.5900564 0.5332211 2.248154 + +.. >>>>> [ RES MEM : 3.541309 GB ] [ VIRT MEM : 10.134220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.346027 s ] [ CPU TIME: 60987.906380 s ] <<<<< .. + +* Number of generators 447269 + +.. >>>>> [ RES MEM : 3.541309 GB ] [ VIRT MEM : 10.134220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.347325 s ] [ CPU TIME: 60988.000274 s ] <<<<< .. + +* Number of selectors 447269 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 0.5167693 0.9379668 1.067827 + # Total weight 0.5167693 0.9915344 1.380455 +* Correlation ratio 0.8514143994057521 + +Summary at N_det = 455307 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.08888397 -154.02621223 -154.02383032 +# Excit. (au) 0.00000000 0.06267174 0.06505364 +# Excit. (eV) 0.00000000 1.70538547 1.77020046 +# PT2 -0.08706292 0.00016819 -0.09153684 0.00015367 -0.08050410 0.00014706 +# rPT2 -0.08542471 0.00016502 -0.08969633 0.00015058 -0.07914148 0.00014457 +# +# E+PT2 -154.17594689 0.00016819 -154.11774907 0.00015367 -154.10433443 0.00014706 +# E+rPT2 -154.17430867 0.00016502 -154.11590856 0.00015058 -154.10297181 0.00014457 +# Excit. (au) 0.00000000 0.00023785 0.05819782 0.00022782 0.07161246 0.00022341 +# Excit. (eV) 0.00000000 0.00647224 1.58364390 0.00619920 1.94867515 0.00607929 +# ============ ============================= ============================= ============================= + + N_det = 455307 + N_states = 3 + N_sop = 49592 + + * State 1 + < S^2 > = 1.778712962785111E-011 + E = -154.088883965124 + Variance = 0.438981370826076 + PT norm = 0.138482164931047 + PT2 = -8.706292497719473E-002 + rPT2 = -8.542470885351040E-002 + E+PT2 = -154.175946890101 +/- 1.681855508645738E-004 + E+rPT2 = -154.174308673977 +/- 1.650208940227638E-004 + + * State 2 + < S^2 > = 5.604191371909614E-010 + E = -154.026212228933 + Variance = 0.454300754942193 + PT norm = 0.143245854828141 + PT2 = -9.153684337465946E-002 + rPT2 = -8.969633073487390E-002 + E+PT2 = -154.117749072308 +/- 1.536679168927484E-004 + E+rPT2 = -154.115908559668 +/- 1.505781474300523E-004 + + * State 3 + < S^2 > = -1.801568288436733E-011 + E = -154.023830322785 + Variance = 0.415130679282340 + PT norm = 0.131215528136392 + PT2 = -8.050410373303279E-002 + rPT2 = -7.914148405806089E-002 + E+PT2 = -154.104334426518 +/- 1.470560813724802E-004 + E+rPT2 = -154.102971806843 +/- 1.445669969592568E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.267173619013988E-002 1.70538547166931 + Delta E = 6.505364233859723E-002 1.77020046463736 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.819781779267515E-002 1.58364390361506 + Delta E = 7.161246358275916E-002 1.94867515101168 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.840011430876757E-002 1.58914867435360 + Delta E = 7.133686713405041E-002 1.94117578673293 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.747353635895 + Vee = 149.185565518178 + Vecp = 0.000000000000000E+000 + T = 154.023084545549 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.298604203706 + Vee = 148.896038056435 + Vecp = 0.000000000000000E+000 + T = 153.926534311293 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.267186490819 + Vee = 148.889696376902 + Vecp = 0.000000000000000E+000 + T = 153.903840184088 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0978 -154.20904125 + -0.1131 -154.19845728 + -0.2154 -154.18848156 + -0.2351 -154.18899266 + -0.3320 -154.18776108 + -0.3964 -154.18711319 + -0.4015 -154.21038811 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1046 -154.14711468 0.06192658 1.68510860 + -0.1172 -154.14286791 0.05558937 1.51266435 + -0.1869 -154.14754575 0.04093582 1.11392075 + -0.2532 -154.12919669 0.05979597 1.62713191 + -0.3216 -154.13242893 0.05533215 1.50566503 + -0.3887 -154.13123824 0.05587495 1.52043545 + -0.4642 -154.12872650 0.08166160 2.22212623 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0984 -154.12300407 0.08603718 2.34119193 + -0.1682 -154.11722906 0.08122822 2.21033326 + -0.2184 -154.10783718 0.08064438 2.19444635 + -0.2789 -154.11425430 0.07473836 2.03373514 + -0.3414 -154.10949581 0.07826527 2.12970732 + -0.4220 -154.10872669 0.07838650 2.13300618 + -0.4525 -154.14789570 0.06249241 1.70050566 + =========== =================== =================== =================== + +* Number of unique beta determinants 111832 +* Number of unique alpha determinants 111832 + +.. >>>>> [ RES MEM : 3.445541 GB ] [ VIRT MEM : 9.925388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 894.019704 s ] [ CPU TIME: 62238.134194 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1083820 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.767859373241663 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9978822308 0.035371 0.598E-01 -151.3628766400 0.155937 0.184E+05 -153.6358300694 0.864967 0.797E+02 + 2 -154.0601005208 0.004627 0.812E-02 -153.8831715525 0.260112 0.148E+00 -153.6829791518 0.066317 0.119E+02 + 3 -154.0857283044 0.005678 0.504E-02 -154.0153116987 0.008326 0.123E-01 -154.0205214127 0.112952 0.227E-01 + 4 -154.0996936233 0.000701 0.440E-03 -154.0399752508 0.000278 0.766E-03 -154.0341963032 0.135166 0.371E-02 + 5 -154.1005236412 0.000186 0.124E-03 -154.0411156847 0.000131 0.110E-03 -154.0347888420 0.140126 0.374E-02 + 6 -154.1007004201 0.000043 0.201E-04 -154.0412732640 0.000029 0.125E-04 -154.0315455450 0.093262 0.284E-02 + 7 -154.1007391097 0.000005 0.253E-05 -154.0412979419 0.000005 0.182E-05 -154.0292915335 0.028190 0.214E-02 + 8 -154.1007441230 0.000001 0.358E-06 -154.0413013971 0.000001 0.291E-06 -154.0299808051 0.005520 0.464E-03 + 9 -154.1007448128 0.000000 0.662E-07 -154.0413019561 0.000000 0.693E-07 -154.0310220186 0.000513 0.160E-03 + 10 -154.1007449419 0.000000 0.908E-08 -154.0413020899 0.000000 0.117E-07 -154.0313062887 0.000043 0.203E-04 + 11 -154.1007449622 0.000000 0.102E-08 -154.0413021160 0.000000 0.150E-08 -154.0313393642 0.000005 0.214E-05 + 12 -154.1007449642 0.000000 0.883E-10 -154.0413021188 0.000000 0.125E-09 -154.0313430438 0.000001 0.209E-06 + 13 -154.1007449644 -0.000000 0.742E-11 -154.0413021190 -0.000000 0.103E-10 -154.0313434207 0.000000 0.225E-07 + 14 -154.1007449644 -0.000000 0.608E-12 -154.0413021190 -0.000000 0.927E-12 -154.0313434677 0.000000 0.356E-08 + 1 -154.1007449644 0.000000 0.608E-12 -154.0413021190 0.000000 0.927E-12 -154.0313434677 0.000000 0.356E-08 + 2 -154.1007449644 0.000000 0.131E-12 -154.0413021190 0.000000 0.250E-12 -154.0313434739 0.000000 0.111E-08 + 3 -154.1007449644 0.000000 0.178E-13 -154.0413021190 0.000000 0.492E-13 -154.0313434758 0.000000 0.266E-09 + 4 -154.1007449644 0.000000 0.486E-14 -154.0413021190 0.000000 0.160E-13 -154.0313434763 0.000000 0.768E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.708549 GB ] [ VIRT MEM : 11.189632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1189.003778 s ] [ CPU TIME: 82623.744137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.497337 GB ] [ VIRT MEM : 9.977219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1189.182547 s ] [ CPU TIME: 82633.292057 s ] <<<<< .. + +* Energy of state 1 -154.1007449643906 +* S^2 of state 1 0.5521758263729346E-14 +* Energy of state 2 -154.0413021190246 +* S^2 of state 2 0.3858747008200492E-13 +* Energy of state 3 -154.0313434762787 +* S^2 of state 3 0.2501743966191852E-09 +* Saved determinants 1083820 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5167693 0.9379668 1.067827 + # Total weight 0.5167693 1.026147 1.285439 + +.. >>>>> [ RES MEM : 3.303261 GB ] [ VIRT MEM : 9.777691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1209.971286 s ] [ CPU TIME: 82900.014733 s ] <<<<< .. + +* Number of generators 1061787 + +.. >>>>> [ RES MEM : 3.303261 GB ] [ VIRT MEM : 9.777691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1209.973933 s ] [ CPU TIME: 82900.200013 s ] <<<<< .. + +* Number of selectors 1061787 +* Number of comb teeth 100 +* pt2_n_tasks_max 107 +* PT2 Energy denominator -154.1007449643906 +* PT2 Energy denominator -154.0413021190246 +* PT2 Energy denominator -154.0313434762787 + +.. >>>>> [ RES MEM : 3.860550 GB ] [ VIRT MEM : 10.338806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1211.128683 s ] [ CPU TIME: 82962.969772 s ] <<<<< .. + +* Number of generators 717828 + +.. >>>>> [ RES MEM : 3.860550 GB ] [ VIRT MEM : 10.338806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1211.130564 s ] [ CPU TIME: 82963.105358 s ] <<<<< .. + +* Number of selectors 717828 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* Number of tasks 907190 +* Number of fragmented tasks 17854 +* Number of threads for PT2 72 +* Memory (Gb) 9.644332340210676 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1766046190 0.629E-03 0.3996384654 0.0158431016 37.7649 + 4 -154.1779474839 0.153E-02 0.4064814901 0.0161200063 41.4619 + 5 -154.1775675845 0.118E-02 0.4042405090 0.0160573458 50.0393 + 7 -154.1781590340 0.893E-03 0.4062287464 0.0162140220 53.0432 + 8 -154.1783337308 0.782E-03 0.4068766630 0.0162537279 62.8819 + 12 -154.1797049182 0.851E-03 0.4169274890 0.0164350333 69.8239 + 13 -154.1795619538 0.795E-03 0.4155403369 0.0164279053 73.2599 + 15 -154.1798506361 0.712E-03 0.4175742368 0.0164709411 81.7039 + 18 -154.1799245050 0.577E-03 0.4182853607 0.0164625428 85.9349 + 20 -154.1798643326 0.518E-03 0.4172739700 0.0164767096 90.2775 + 22 -154.1797676666 0.475E-03 0.4163718409 0.0164671999 96.4159 + 25 -154.1798145197 0.418E-03 0.4164817430 0.0164836296 99.3569 + 26 -154.1797561368 0.402E-03 0.4158239256 0.0164848215 102.0545 + 27 -154.1797565496 0.387E-03 0.4159385348 0.0164803746 104.3678 + 28 -154.1798617175 0.388E-03 0.4166149109 0.0164978965 111.3039 + 29 -154.1798877818 0.375E-03 0.4164699044 0.0165107998 112.7053 + 30 -154.1798736107 0.362E-03 0.4160416424 0.0165206968 115.4249 + 32 -154.1798444506 0.359E-03 0.4155154360 0.0165272159 119.7001 + 34 -154.1798813496 0.356E-03 0.4156789658 0.0165389850 124.9849 + 35 -154.1799087684 0.347E-03 0.4158766328 0.0165426039 126.0255 + 36 -154.1799961306 0.358E-03 0.4162867435 0.0165599448 130.7809 + 40 -154.1798181782 0.342E-03 0.4155682454 0.0165159837 134.6049 + 41 -154.1798561317 0.336E-03 0.4158443792 0.0165215399 139.8249 + 42 -154.1798784538 0.329E-03 0.4159597229 0.0165266316 147.0389 + 47 -154.1799940647 0.294E-03 0.4161853813 0.0165608676 154.4549 + 50 -154.1800912680 0.285E-03 0.4164931375 0.0165901344 156.2769 + 51 -154.1800821908 0.277E-03 0.4165393638 0.0165844467 157.6459 + 52 -154.1800178921 0.279E-03 0.4161464863 0.0165737431 159.5749 + 54 -154.1799868555 0.269E-03 0.4161589343 0.0165639175 164.0009 + 58 -154.1799465646 0.247E-03 0.4159153937 0.0165581312 166.0759 + 60 -154.1799961162 0.241E-03 0.4163494677 0.0165627207 168.1469 + 62 -154.1800378111 0.236E-03 0.4166234319 0.0165696659 173.1269 + 67 -154.1800207419 0.239E-03 0.4165021341 0.0165685304 174.4319 + 68 -154.1799787788 0.239E-03 0.4162591082 0.0165607496 178.1685 + 70 -154.1800207266 0.235E-03 0.4166019626 0.0165641631 180.1589 + 71 -154.1800096650 0.232E-03 0.4164597983 0.0165644095 182.3069 + 73 -154.1799918100 0.226E-03 0.4162890589 0.0165632770 185.7031 + 74 -154.1799660139 0.204E-03 0.4161044080 0.0165593013 187.6329 + 75 -154.1800029254 0.204E-03 0.4162357003 0.0165690763 188.8973 + 77 -154.1799953646 0.199E-03 0.4160362045 0.0165722374 193.6622 + 83 -154.1799647717 0.190E-03 0.4157418822 0.0165685909 196.2100 + 86 -154.1800167503 0.182E-03 0.4160460914 0.0165769894 202.2549 + 90 -154.1799832473 0.178E-03 0.4158075878 0.0165719042 203.6672 + 91 -154.1799658195 0.177E-03 0.4156393478 0.0165711989 213.3899 + 97 -154.1798915857 0.158E-03 0.4150371353 0.0165646035 217.2640 + 98 -154.1799203594 0.159E-03 0.4152793083 0.0165673740 220.1678 + 103 -154.1799535191 0.158E-03 0.4154271888 0.0165746370 230.0500 + 114 -154.1799887571 0.150E-03 0.4156870861 0.0165783639 233.1487 + 118 -154.1800856422 0.153E-03 0.4163448006 0.0165926944 235.8303 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.060989 GB ] [ VIRT MEM : 11.140228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.448408 s ] [ CPU TIME: 99904.835088 s ] <<<<< .. + +* Number of generators 707747 + +.. >>>>> [ RES MEM : 4.060989 GB ] [ VIRT MEM : 11.140228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.450306 s ] [ CPU TIME: 99904.971215 s ] <<<<< .. + +* Number of selectors 707747 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* Number of tasks 888067 +* Number of fragmented tasks 18155 +* Number of threads for PT2 72 +* Memory (Gb) 9.643568622656167 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1220842671 0.146E-02 0.4202683869 0.0170793682 36.9926 + 4 -154.1227814571 0.124E-02 0.4234650184 0.0172366379 46.9777 + 6 -154.1221437807 0.924E-03 0.4209677379 0.0170741337 50.7986 + 7 -154.1224170583 0.825E-03 0.4231363364 0.0171043433 54.3137 + 8 -154.1226608559 0.757E-03 0.4235688350 0.0171698694 55.4466 + 9 -154.1222097445 0.861E-03 0.4207916049 0.0170942275 61.4886 + 10 -154.1220962719 0.776E-03 0.4197866546 0.0170887249 63.3496 + 11 -154.1219381848 0.704E-03 0.4179024367 0.0170868248 67.7306 + 12 -154.1219182419 0.641E-03 0.4178941434 0.0170756391 69.4206 + 13 -154.1215444502 0.702E-03 0.4158989684 0.0169937797 70.8066 + 14 -154.1217614094 0.685E-03 0.4180188431 0.0170082813 77.5736 + 15 -154.1217155069 0.612E-03 0.4180520704 0.0169832679 79.8800 + 17 -154.1216001060 0.558E-03 0.4171266556 0.0169702635 81.4857 + 18 -154.1217716879 0.554E-03 0.4181394270 0.0169968657 85.4266 + 19 -154.1218658391 0.571E-03 0.4183985429 0.0170328625 90.7207 + 20 -154.1218944260 0.542E-03 0.4188682994 0.0170276965 96.8106 + 24 -154.1220601750 0.467E-03 0.4197283015 0.0170597910 103.0504 + 27 -154.1222097253 0.449E-03 0.4209060206 0.0170762973 107.1601 + 28 -154.1220949446 0.466E-03 0.4199112070 0.0170682070 111.4337 + 29 -154.1222077317 0.463E-03 0.4206515314 0.0170848741 117.2776 + 30 -154.1222544965 0.450E-03 0.4209088365 0.0170925983 122.6939 + 34 -154.1221743029 0.385E-03 0.4209255442 0.0170583702 130.4709 + 36 -154.1222071394 0.364E-03 0.4211486864 0.0170644445 131.7647 + 37 -154.1222514408 0.357E-03 0.4212571455 0.0170778142 134.3548 + 40 -154.1224932310 0.352E-03 0.4223113434 0.0171308670 137.2328 + 41 -154.1224894262 0.344E-03 0.4222718763 0.0171312329 141.5376 + 42 -154.1223622740 0.335E-03 0.4213816880 0.0171130382 143.8156 + 43 -154.1224004974 0.329E-03 0.4216895161 0.0171161718 146.5708 + 45 -154.1223196530 0.321E-03 0.4211916977 0.0171035443 147.7775 + 46 -154.1222627269 0.313E-03 0.4207703492 0.0170972898 152.5497 + 49 -154.1221905736 0.312E-03 0.4204907676 0.0170812880 156.1447 + 50 -154.1221773361 0.306E-03 0.4204050153 0.0170802094 158.9276 + 52 -154.1222237738 0.298E-03 0.4205858125 0.0170906943 160.5646 + 54 -154.1222535780 0.290E-03 0.4206324492 0.0171012424 166.3656 + 58 -154.1223360642 0.282E-03 0.4210774704 0.0171162277 170.2436 + 63 -154.1223610785 0.267E-03 0.4209923982 0.0171287474 175.8103 + 65 -154.1223320100 0.262E-03 0.4209341629 0.0171201273 177.8343 + 69 -154.1222506703 0.253E-03 0.4205580324 0.0171000775 184.7077 + 74 -154.1223334188 0.248E-03 0.4209484090 0.0171177678 188.3716 + 75 -154.1223059873 0.246E-03 0.4207042734 0.0171163804 190.2329 + 76 -154.1223257179 0.233E-03 0.4208873033 0.0171172562 192.3646 + 77 -154.1223156679 0.230E-03 0.4207906296 0.0171166124 201.3981 + 86 -154.1222734997 0.207E-03 0.4205445845 0.0171086354 202.8229 + 87 -154.1222893450 0.205E-03 0.4206140125 0.0171124280 205.8416 + 90 -154.1222460314 0.201E-03 0.4203915067 0.0171037849 207.1392 + 91 -154.1222298632 0.199E-03 0.4203011649 0.0171006828 210.7975 + 93 -154.1221695998 0.200E-03 0.4199589464 0.0170896489 217.0696 + 101 -154.1221550315 0.185E-03 0.4197403861 0.0170923437 219.8303 + 103 -154.1221430285 0.182E-03 0.4195840176 0.0170930838 222.9756 + 104 -154.1221703329 0.182E-03 0.4198032959 0.0170960781 224.6221 + 105 -154.1222014693 0.183E-03 0.4199830179 0.0171017092 235.3735 + 117 -154.1221638712 0.171E-03 0.4197890477 0.0170937063 237.6757 + 120 -154.1221595751 0.167E-03 0.4197554917 0.0170935537 239.5867 + 123 -154.1221514509 0.164E-03 0.4196826746 0.0170916899 242.2396 + 124 -154.1221424867 0.163E-03 0.4196157219 0.0170907090 245.3696 + 126 -154.1221612860 0.161E-03 0.4197267784 0.0170929617 246.3916 + 127 -154.1222404450 0.158E-03 0.4201255588 0.0171089717 249.3018 + 128 -154.1222134724 0.159E-03 0.4200269802 0.0171026248 252.7886 + 129 -154.1222086018 0.158E-03 0.4200045053 0.0171015862 256.2452 + 138 -154.1222750002 0.149E-03 0.4202988355 0.0171185967 260.6179 + 142 -154.1222724073 0.146E-03 0.4202159888 0.0171202650 262.6204 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.837414 GB ] [ VIRT MEM : 11.503269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1718.514627 s ] [ CPU TIME: 118707.792861 s ] <<<<< .. + +* Number of generators 904214 + +.. >>>>> [ RES MEM : 4.837414 GB ] [ VIRT MEM : 11.503269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1718.516980 s ] [ CPU TIME: 118707.960051 s ] <<<<< .. + +* Number of selectors 904214 +* Number of comb teeth 100 +* pt2_n_tasks_max 91 +* Number of tasks 1077714 +* Number of fragmented tasks 15189 +* Number of threads for PT2 72 +* Memory (Gb) 9.658473058715463 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1086729504 0.673E-03 0.4128480386 0.0158064690 54.3094 + 4 -154.1084659547 0.640E-03 0.4102455737 0.0158354476 65.7358 + 5 -154.1077045325 0.955E-03 0.4070560120 0.0156404567 68.7204 + 6 -154.1075987894 0.764E-03 0.4072269763 0.0155964734 75.6720 + 7 -154.1074095137 0.670E-03 0.4054039943 0.0155787851 83.6064 + 8 -154.1073914849 0.602E-03 0.4063307935 0.0155501695 88.8464 + 9 -154.1072667299 0.564E-03 0.4045660475 0.0155692187 100.6394 + 11 -154.1073218911 0.477E-03 0.4035729126 0.0156244861 114.2560 + 14 -154.1067709965 0.480E-03 0.3997738744 0.0155406495 117.6946 + 15 -154.1069224556 0.472E-03 0.4003994958 0.0155766391 120.1724 + 17 -154.1067649530 0.434E-03 0.3989830531 0.0155636753 124.2014 + 18 -154.1066516346 0.434E-03 0.3987021837 0.0155289104 125.2414 + 19 -154.1065832426 0.416E-03 0.3983494216 0.0155137312 133.5639 + 20 -154.1064874690 0.406E-03 0.3981033114 0.0154860276 146.2104 + 24 -154.1065581147 0.366E-03 0.3990038484 0.0154809834 152.4904 + 27 -154.1067052849 0.348E-03 0.4001176637 0.0154956600 160.9594 + 28 -154.1068129597 0.352E-03 0.4011384133 0.0155050829 172.2454 + 29 -154.1067116987 0.355E-03 0.4005480947 0.0154876286 187.6344 + 34 -154.1064969676 0.332E-03 0.3989464598 0.0154583627 201.2902 + 40 -154.1064977981 0.300E-03 0.3989402418 0.0154627508 205.2206 + 41 -154.1064265802 0.301E-03 0.3985445775 0.0154510248 211.0841 + 43 -154.1064448844 0.288E-03 0.3984135235 0.0154628519 214.9374 + 44 -154.1064482727 0.281E-03 0.3984969502 0.0154612139 217.9374 + 46 -154.1063953754 0.288E-03 0.3980220136 0.0154616691 220.3644 + 47 -154.1064074855 0.282E-03 0.3980710621 0.0154641623 231.4334 + 52 -154.1063819260 0.258E-03 0.3978544181 0.0154642625 232.6918 + 54 -154.1064138426 0.251E-03 0.3980471182 0.0154701264 246.4154 + 61 -154.1064273454 0.223E-03 0.3985866245 0.0154582372 251.1970 + 63 -154.1064211469 0.216E-03 0.3984752279 0.0154592761 257.5054 + 69 -154.1063752850 0.208E-03 0.3981286042 0.0154531470 269.7094 + 74 -154.1063786880 0.212E-03 0.3979425869 0.0154597078 272.4800 + 77 -154.1063743253 0.204E-03 0.3978574362 0.0154603595 279.0024 + 80 -154.1063815000 0.199E-03 0.3978854785 0.0154618831 284.7249 + 86 -154.1063486710 0.195E-03 0.3978587890 0.0154512915 287.4624 + 87 -154.1063647900 0.193E-03 0.3979723624 0.0154537324 292.5773 + 89 -154.1063672315 0.189E-03 0.3979756332 0.0154545238 295.3624 + 91 -154.1063294478 0.185E-03 0.3977906924 0.0154461512 299.6202 + 92 -154.1063346859 0.183E-03 0.3978332443 0.0154462168 300.8951 + 93 -154.1063299379 0.181E-03 0.3978145559 0.0154447255 307.6759 + 97 -154.1062933063 0.179E-03 0.3976575975 0.0154365654 313.5549 + 103 -154.1063381270 0.165E-03 0.3979848290 0.0154412457 314.8915 + 104 -154.1063264038 0.164E-03 0.3978573372 0.0154408116 319.7845 + 105 -154.1063343097 0.162E-03 0.3979226647 0.0154412301 321.7194 + 111 -154.1063309999 0.158E-03 0.3979041153 0.0154396476 325.5074 + 114 -154.1063741856 0.147E-03 0.3981267148 0.0154482297 337.0389 + 115 -154.1063858446 0.146E-03 0.3981986539 0.0154501450 340.8194 + 120 -154.1063775186 0.141E-03 0.3981995917 0.0154458682 350.7224 + 127 -154.1063634833 0.135E-03 0.3978821934 0.0154510399 354.9966 + 128 -154.1063444961 0.136E-03 0.3977280339 0.0154492696 357.1541 + 129 -154.1063493658 0.135E-03 0.3977181571 0.0154515601 364.7228 + 136 -154.1063508713 0.130E-03 0.3976341830 0.0154544273 367.0514 + 137 -154.1063227080 0.127E-03 0.3974776519 0.0154484889 368.9891 + 141 -154.1063365032 0.124E-03 0.3976240858 0.0154482744 371.4297 + 142 -154.1063296680 0.124E-03 0.3975570289 0.0154476793 376.5140 +========== ================= =========== =============== =============== ================= + n_d = 1877231 + Using pt2-matching weight in selection + # PT2 weight 0.5167693 0.9379668 1.067827 + # Total weight 0.5167693 1.026147 1.285439 + +.. >>>>> [ RES MEM : 4.108974 GB ] [ VIRT MEM : 10.661114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2100.877586 s ] [ CPU TIME: 145678.405307 s ] <<<<< .. + +* Number of generators 1061787 + +.. >>>>> [ RES MEM : 4.108974 GB ] [ VIRT MEM : 10.661114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2100.880209 s ] [ CPU TIME: 145678.591656 s ] <<<<< .. + +* Number of selectors 1061787 +* Number of comb teeth 100 +* pt2_n_tasks_max 107 + Using pt2-matching weight in selection + # PT2 weight 0.9819133 1.703407 0.5978723 + # Total weight 0.9819133 1.863548 0.7197127 +* Correlation ratio 0.8652885514882357 + +Summary at N_det = 1083820 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.10074496 -154.04130212 -154.03134348 +# Excit. (au) 0.00000000 0.05944285 0.06940149 +# Excit. (eV) 0.00000000 1.61752284 1.88851142 +# PT2 -0.07934818 0.00015178 -0.08095052 0.00014365 -0.07491051 0.00011954 +# rPT2 -0.07805294 0.00014931 -0.07958845 0.00014123 -0.07377188 0.00011772 +# +# E+PT2 -154.18009314 0.00015178 -154.12225264 0.00014365 -154.10625399 0.00011954 +# E+rPT2 -154.17879791 0.00014931 -154.12089057 0.00014123 -154.10511535 0.00011772 +# Excit. (au) 0.00000000 0.00021465 0.05784050 0.00020898 0.07383916 0.00019320 +# Excit. (eV) 0.00000000 0.00584101 1.57392087 0.00568661 2.00926661 0.00525733 +# ============ ============================= ============================= ============================= + + N_det = 1083820 + N_states = 3 + N_sop = 93377 + + * State 1 + < S^2 > = 5.521758263729346E-015 + E = -154.100744964391 + Variance = 0.416373551236137 + PT norm = 0.128818938153455 + PT2 = -7.934817972838352E-002 + rPT2 = -7.805294428552474E-002 + E+PT2 = -154.180093144119 +/- 1.517826771294197E-004 + E+rPT2 = -154.178797908676 +/- 1.493050613390767E-004 + + * State 2 + < S^2 > = 3.858747008200492E-014 + E = -154.041302119025 + Variance = 0.420172910764799 + PT norm = 0.130820373235208 + PT2 = -8.095052200958701E-002 + rPT2 = -7.958844769906863E-002 + E+PT2 = -154.122252641034 +/- 1.436462638668107E-004 + E+rPT2 = -154.120890566724 +/- 1.412292703631523E-004 + + * State 3 + < S^2 > = 2.501743966191852E-010 + E = -154.031343476279 + Variance = 0.397090699395760 + PT norm = 0.124235695867865 + PT2 = -7.491050994928539E-002 + rPT2 = -7.377187730935314E-002 + E+PT2 = -154.106253986228 +/- 1.195388221876896E-004 + E+rPT2 = -154.105115353588 +/- 1.177218434383245E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.944284536599298E-002 1.61752284274197 + Delta E = 6.940148811193581E-002 1.88851142051091 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.784050308478951E-002 1.57392087137301 + Delta E = 7.383915789103396E-002 2.00926661303309 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.790734195244340E-002 1.57573965031179 + Delta E = 7.368255508811217E-002 2.00500523204765 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.850176181547 + Vee = 149.245456356043 + Vecp = 0.000000000000000E+000 + T = 154.054155254069 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.494358469436 + Vee = 149.023024041547 + Vecp = 0.000000000000000E+000 + T = 153.980212701820 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.386201841873 + Vee = 148.972722901113 + Vecp = 0.000000000000000E+000 + T = 153.932315857436 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0854 -154.22633035 + -0.0978 -154.21542843 + -0.1131 -154.20511019 + -0.2154 -154.19128703 + -0.2351 -154.19140540 + -0.3320 -154.18984739 + -0.3964 -154.18901389 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0897 -154.16011839 0.06621197 1.80172009 + -0.1046 -154.15255455 0.06287388 1.71088611 + -0.1172 -154.14801601 0.05709418 1.55361229 + -0.1869 -154.14839801 0.04288902 1.16707016 + -0.2532 -154.13264956 0.05875585 1.59882866 + -0.3216 -154.13465641 0.05519098 1.50182359 + -0.3887 -154.13332612 0.05568776 1.51534179 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0791 -154.13456508 0.09176527 2.49706114 + -0.0984 -154.12522606 0.09020236 2.45453226 + -0.1682 -154.11862696 0.08648323 2.35332947 + -0.2184 -154.11049960 0.08078743 2.19833885 + -0.2789 -154.11517708 0.07622832 2.07427908 + -0.3414 -154.11122757 0.07861983 2.13935525 + -0.4220 -154.11035624 0.07865764 2.14038431 + =========== =================== =================== =================== + +* Number of unique beta determinants 247475 +* Number of unique alpha determinants 247475 + +.. >>>>> [ RES MEM : 4.255478 GB ] [ VIRT MEM : 11.035587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2165.740908 s ] [ CPU TIME: 150175.487457 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 2728349 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.349549710750580 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0065363767 0.049835 0.463E-01 -153.9542182940 0.043238 0.441E-01 -153.6323201891 0.849327 0.985E+02 + 2 -154.1039473186 0.002205 0.366E-02 -154.0486680210 0.001066 0.202E-02 -153.8860714879 0.252604 0.151E+00 + 3 -154.1096908368 0.000537 0.387E-03 -154.0519492240 0.000185 0.297E-03 -154.0258596472 0.117853 0.201E-01 + 4 -154.1104228335 0.000110 0.908E-04 -154.0525278737 0.000030 0.954E-04 -154.0360733026 0.091333 0.546E-02 + 5 -154.1105973729 0.000012 0.224E-04 -154.0527222708 0.000019 0.351E-04 -154.0353462268 0.051300 0.284E-02 + 6 -154.1106301809 0.000002 0.290E-05 -154.0527722858 0.000004 0.454E-05 -154.0345895746 0.017786 0.129E-02 + 7 -154.1106348276 0.000001 0.300E-06 -154.0527803628 0.000001 0.598E-06 -154.0349255932 0.006267 0.367E-03 + 8 -154.1106354350 0.000000 0.460E-07 -154.0527813721 0.000000 0.633E-07 -154.0354511772 0.001702 0.186E-03 + 9 -154.1106355179 0.000000 0.659E-08 -154.0527814946 0.000000 0.792E-08 -154.0357914780 0.000258 0.392E-04 + 10 -154.1106355327 0.000000 0.141E-08 -154.0527815097 0.000000 0.102E-08 -154.0358585844 0.000051 0.618E-05 + 11 -154.1106355353 0.000000 0.186E-09 -154.0527815116 0.000000 0.122E-09 -154.0358687890 0.000019 0.203E-05 + 12 -154.1106355357 0.000000 0.392E-10 -154.0527815119 0.000000 0.180E-10 -154.0358725436 0.000004 0.949E-06 + 13 -154.1106355358 0.000000 0.732E-11 -154.0527815119 0.000000 0.299E-11 -154.0358740991 0.000001 0.209E-06 + 14 -154.1106355358 0.000000 0.112E-11 -154.0527815119 0.000000 0.417E-12 -154.0358744563 0.000000 0.242E-07 + 1 -154.1106355358 0.000000 0.112E-11 -154.0527815119 0.000000 0.417E-12 -154.0358744563 0.000000 0.242E-07 + 2 -154.1106355358 0.000000 0.213E-12 -154.0527815119 0.000000 0.869E-13 -154.0358744951 0.000000 0.523E-08 + 3 -154.1106355358 0.000000 0.370E-13 -154.0527815119 0.000000 0.142E-13 -154.0358745029 0.000000 0.738E-09 + 4 -154.1106355358 0.000000 0.752E-14 -154.0527815119 0.000000 0.317E-14 -154.0358745040 0.000000 0.249E-09 + 5 -154.1106355358 0.000000 0.284E-14 -154.0527815119 0.000000 0.128E-14 -154.0358745042 0.000000 0.580E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.740345 GB ] [ VIRT MEM : 14.518646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3359.132261 s ] [ CPU TIME: 231495.323881 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.691166 GB ] [ VIRT MEM : 11.469318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3359.487534 s ] [ CPU TIME: 231502.323199 s ] <<<<< .. + +* Energy of state 1 -154.1106355358326 +* S^2 of state 1 0.1515541500701701E-13 +* Energy of state 2 -154.0527815119235 +* S^2 of state 2 0.4186755484576372E-14 +* Energy of state 3 -154.0358745041885 +* S^2 of state 3 0.9616057349023551E-09 +* Saved determinants 2728349 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9819133 1.703407 0.5978723 + # Total weight 0.9819133 1.937338 0.6597571 + +.. >>>>> [ RES MEM : 4.053619 GB ] [ VIRT MEM : 10.826202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3411.139992 s ] [ CPU TIME: 232065.595005 s ] <<<<< .. + +* Number of generators 2672330 + +.. >>>>> [ RES MEM : 4.053619 GB ] [ VIRT MEM : 10.826202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3411.146370 s ] [ CPU TIME: 232066.046369 s ] <<<<< .. + +* Number of selectors 2672330 +* Number of comb teeth 100 +* pt2_n_tasks_max 268 +* PT2 Energy denominator -154.1106355358326 +* PT2 Energy denominator -154.0527815119235 +* PT2 Energy denominator -154.0358745041885 + +.. >>>>> [ RES MEM : 5.512753 GB ] [ VIRT MEM : 12.294971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.289883 s ] [ CPU TIME: 232199.365805 s ] <<<<< .. + +* Number of generators 1994286 + +.. >>>>> [ RES MEM : 5.512753 GB ] [ VIRT MEM : 12.294971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.294383 s ] [ CPU TIME: 232199.370242 s ] <<<<< .. + +* Number of selectors 1994286 +* Number of comb teeth 100 +* pt2_n_tasks_max 200 +* Number of tasks 2454787 +* Number of fragmented tasks 20257 +* Number of threads for PT2 72 +* Memory (Gb) 10.37775844044983 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1820520548 0.161E-02 0.3795002672 0.0146163687 148.7543 + 4 -154.1819492295 0.108E-02 0.3810662117 0.0145226215 176.3598 + 5 -154.1818963631 0.820E-03 0.3826016800 0.0144528954 182.1718 + 6 -154.1821440634 0.710E-03 0.3848030844 0.0144680774 207.3850 + 7 -154.1820712851 0.599E-03 0.3842995655 0.0144575609 220.8697 + 8 -154.1822547080 0.524E-03 0.3856250137 0.0144804761 229.0447 + 9 -154.1821660599 0.469E-03 0.3848250785 0.0144707284 251.5307 + 10 -154.1818185914 0.550E-03 0.3821813433 0.0144221576 269.1488 + 12 -154.1822477871 0.488E-03 0.3855978604 0.0144703120 285.8718 + 13 -154.1823369567 0.457E-03 0.3859891800 0.0144957416 292.1838 + 14 -154.1823021532 0.433E-03 0.3859299041 0.0144863753 325.1848 + 15 -154.1825673024 0.484E-03 0.3880077125 0.0145146542 327.2146 + 17 -154.1827444114 0.479E-03 0.3891772059 0.0145437955 330.4158 + 18 -154.1826967642 0.454E-03 0.3889917375 0.0145314002 366.1868 + 20 -154.1827157732 0.416E-03 0.3895961246 0.0145236763 368.0926 + 22 -154.1825816173 0.389E-03 0.3887867903 0.0144979765 392.6899 + 23 -154.1824576369 0.392E-03 0.3878907658 0.0144814173 395.0978 + 24 -154.1824892500 0.382E-03 0.3880919695 0.0144874152 414.8512 + 25 -154.1826598517 0.404E-03 0.3892485440 0.0145119853 424.9378 + 28 -154.1825498913 0.374E-03 0.3882815926 0.0145064225 438.7587 + 29 -154.1826100942 0.366E-03 0.3887004673 0.0145142706 463.0908 + 30 -154.1825643076 0.357E-03 0.3884511559 0.0145050191 482.0122 + 32 -154.1826308896 0.331E-03 0.3890485496 0.0145110656 508.0187 + 34 -154.1826286788 0.319E-03 0.3889829588 0.0145123745 535.8929 + 40 -154.1827193689 0.328E-03 0.3896876232 0.0145183965 544.9020 + 41 -154.1827158138 0.320E-03 0.3896739860 0.0145172474 560.6393 + 42 -154.1827154426 0.318E-03 0.3896381205 0.0145207060 591.7748 + 45 -154.1827272927 0.301E-03 0.3897106185 0.0145225905 603.9001 + 47 -154.1827216382 0.292E-03 0.3894819387 0.0145288159 634.7237 + 51 -154.1826787432 0.267E-03 0.3891836031 0.0145248188 649.3104 + 54 -154.1826798620 0.252E-03 0.3893547333 0.0145202434 659.2740 + 55 -154.1827267517 0.252E-03 0.3897268250 0.0145257874 677.4046 + 58 -154.1827214689 0.236E-03 0.3897837171 0.0145223656 679.4486 + 62 -154.1827329279 0.226E-03 0.3897740835 0.0145260827 692.1150 + 63 -154.1827750856 0.220E-03 0.3898858884 0.0145392890 711.1828 + 68 -154.1827919569 0.210E-03 0.3900486840 0.0145419399 730.5338 + 71 -154.1828738445 0.208E-03 0.3907108982 0.0145489494 738.6478 + 73 -154.1828536016 0.203E-03 0.3907313757 0.0145400505 745.5909 + 74 -154.1828708891 0.201E-03 0.3907637434 0.0145447009 764.1141 + 76 -154.1828808788 0.196E-03 0.3907954195 0.0145478501 774.6659 + 77 -154.1828524265 0.195E-03 0.3906083061 0.0145434679 792.4023 + 85 -154.1828266871 0.186E-03 0.3903625285 0.0145394326 793.7013 + 86 -154.1828177954 0.184E-03 0.3901763712 0.0145420393 811.1018 + 91 -154.1828866584 0.176E-03 0.3905091460 0.0145571457 819.8459 + 92 -154.1828891977 0.174E-03 0.3904571437 0.0145594988 848.2135 + 94 -154.1828670129 0.171E-03 0.3902797838 0.0145564634 852.3539 + 97 -154.1828553062 0.165E-03 0.3903513639 0.0145496703 863.0518 + 101 -154.1828415244 0.162E-03 0.3902405355 0.0145481434 868.7221 + 103 -154.1828498804 0.159E-03 0.3902112869 0.0145519352 887.8324 + 107 -154.1829180259 0.154E-03 0.3906201137 0.0145665541 890.2345 + 110 -154.1829130822 0.149E-03 0.3904796672 0.0145686817 903.5169 + 111 -154.1828937712 0.149E-03 0.3903856443 0.0145647385 910.2662 + 113 -154.1828641900 0.148E-03 0.3902345845 0.0145586707 919.3268 + 114 -154.1828666903 0.147E-03 0.3903064879 0.0145581566 922.6800 + 120 -154.1827614072 0.143E-03 0.3897256270 0.0145395550 928.9489 + 121 -154.1827547083 0.142E-03 0.3896261152 0.0145400758 937.2184 + 123 -154.1827448327 0.140E-03 0.3895509232 0.0145392071 943.0773 + 124 -154.1827564196 0.140E-03 0.3896086291 0.0145419012 963.0616 + 126 -154.1827263081 0.139E-03 0.3893978605 0.0145370895 972.9818 + 128 -154.1827272284 0.139E-03 0.3894543373 0.0145358255 974.5439 + 131 -154.1827712284 0.137E-03 0.3898232885 0.0145401697 985.7038 + 134 -154.1827829487 0.135E-03 0.3898870756 0.0145427150 992.5734 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.840515 GB ] [ VIRT MEM : 13.821972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4418.864210 s ] [ CPU TIME: 303217.378874 s ] <<<<< .. + +* Number of generators 1971081 + +.. >>>>> [ RES MEM : 5.840515 GB ] [ VIRT MEM : 13.821972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4418.868730 s ] [ CPU TIME: 303217.383337 s ] <<<<< .. + +* Number of selectors 1971081 +* Number of comb teeth 100 +* pt2_n_tasks_max 198 +* Number of tasks 2402910 +* Number of fragmented tasks 20833 +* Number of threads for PT2 72 +* Memory (Gb) 10.37601255949587 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1261997841 0.527E-03 0.3904026387 0.0150550272 161.1829 + 4 -154.1260951029 0.371E-03 0.3905883879 0.0150055155 188.7431 + 5 -154.1258784801 0.290E-03 0.3911526963 0.0148915170 194.0509 + 6 -154.1254885097 0.522E-03 0.3903982403 0.0147679778 215.8701 + 7 -154.1250466735 0.636E-03 0.3884405330 0.0146683090 231.4309 + 8 -154.1248484362 0.560E-03 0.3866007601 0.0146461567 249.3749 + 10 -154.1252997122 0.537E-03 0.3889019944 0.0147325927 258.7779 + 11 -154.1254533368 0.510E-03 0.3909504385 0.0147301127 288.4889 + 12 -154.1254733296 0.465E-03 0.3900376008 0.0147678601 303.6769 + 15 -154.1252034557 0.460E-03 0.3886024746 0.0147104621 344.1290 + 18 -154.1252471797 0.385E-03 0.3886240334 0.0147221321 349.2220 + 19 -154.1252549779 0.364E-03 0.3890664223 0.0147101829 366.6199 + 20 -154.1250947695 0.358E-03 0.3884736690 0.0146684319 383.2799 + 22 -154.1249242604 0.356E-03 0.3871565386 0.0146467303 406.9649 + 24 -154.1250116338 0.360E-03 0.3879006987 0.0146527569 409.0739 + 25 -154.1250148060 0.345E-03 0.3880471852 0.0146480801 420.1800 + 27 -154.1251846281 0.341E-03 0.3890009440 0.0146793916 444.5159 + 28 -154.1251941057 0.329E-03 0.3887936001 0.0146897661 455.6444 + 29 -154.1252636828 0.325E-03 0.3894739972 0.0146965483 473.1789 + 30 -154.1251902028 0.321E-03 0.3893191624 0.0146760884 499.4392 + 33 -154.1252745369 0.312E-03 0.3892657556 0.0147092026 543.7045 + 39 -154.1252947872 0.328E-03 0.3893335756 0.0147133838 551.6443 + 40 -154.1253812660 0.331E-03 0.3896566536 0.0147350902 560.2859 + 41 -154.1254288931 0.327E-03 0.3898310004 0.0147460336 564.5952 + 42 -154.1253882698 0.317E-03 0.3895852668 0.0147411119 584.7055 + 43 -154.1254215607 0.311E-03 0.3897621337 0.0147475209 597.9618 + 45 -154.1254791323 0.304E-03 0.3899398854 0.0147640059 608.1344 + 47 -154.1253807705 0.306E-03 0.3896627323 0.0147358054 631.3809 + 50 -154.1253222960 0.298E-03 0.3893335254 0.0147250805 635.6755 + 52 -154.1252827515 0.282E-03 0.3890649673 0.0147171990 658.3419 + 54 -154.1252786272 0.280E-03 0.3890043646 0.0147184175 665.3741 + 58 -154.1252340189 0.267E-03 0.3884719480 0.0147177002 675.2114 + 61 -154.1251686805 0.259E-03 0.3879703944 0.0147080569 679.5459 + 63 -154.1251861137 0.254E-03 0.3879452752 0.0147161233 697.3080 + 64 -154.1252039826 0.250E-03 0.3881137887 0.0147171500 712.7949 + 71 -154.1251063159 0.235E-03 0.3876357975 0.0146959108 741.5258 + 76 -154.1250822690 0.215E-03 0.3874009006 0.0146947860 754.9205 + 77 -154.1250605985 0.213E-03 0.3873161132 0.0146899282 766.4342 + 78 -154.1250578854 0.211E-03 0.3874112646 0.0146858403 774.8692 + 82 -154.1250419088 0.224E-03 0.3874042835 0.0146800561 776.7851 + 83 -154.1250907707 0.227E-03 0.3876977426 0.0146891793 794.1851 + 85 -154.1251248110 0.224E-03 0.3881046889 0.0146874670 811.8969 + 87 -154.1252073389 0.228E-03 0.3885185449 0.0147047284 826.1679 + 92 -154.1251585529 0.221E-03 0.3883927639 0.0146903522 851.4299 + 103 -154.1249887866 0.202E-03 0.3876727079 0.0146503847 869.7006 + 104 -154.1249242337 0.201E-03 0.3872511321 0.0146413438 886.4019 + 109 -154.1249458379 0.200E-03 0.3874317032 0.0146430490 892.5710 + 112 -154.1249448926 0.194E-03 0.3873624405 0.0146437926 904.8449 + 113 -154.1249610220 0.193E-03 0.3874259891 0.0146476006 910.6609 + 115 -154.1250064866 0.180E-03 0.3876662721 0.0146562628 926.0718 + 120 -154.1249543879 0.175E-03 0.3874970127 0.0146424285 943.3167 + 123 -154.1249614211 0.178E-03 0.3875363545 0.0146434096 951.8940 + 125 -154.1249469375 0.176E-03 0.3874444203 0.0146416287 976.7605 + 134 -154.1250342298 0.169E-03 0.3880897543 0.0146525532 985.9977 + 137 -154.1250549666 0.167E-03 0.3882422333 0.0146550298 995.1619 + 138 -154.1250578980 0.165E-03 0.3882516108 0.0146558423 997.3397 + 143 -154.1251191245 0.158E-03 0.3886848778 0.0146638922 1022.7090 + 147 -154.1251326737 0.154E-03 0.3888821966 0.0146627701 1025.4837 + 149 -154.1251454582 0.152E-03 0.3889125937 0.0146668975 1034.3773 + 152 -154.1251496641 0.146E-03 0.3888949249 0.0146684920 1072.5900 + 154 -154.1251697145 0.145E-03 0.3891195751 0.0146692065 1077.9502 + 161 -154.1252140483 0.140E-03 0.3892376031 0.0146813451 1080.1682 + 162 -154.1252116500 0.139E-03 0.3891858701 0.0146819245 1088.5714 + 169 -154.1252329468 0.134E-03 0.3893624952 0.0146842913 1098.4385 + 172 -154.1252312856 0.137E-03 0.3893755022 0.0146833313 1118.1354 + 173 -154.1252654302 0.138E-03 0.3894774511 0.0146934374 1130.7666 + 187 -154.1252209858 0.130E-03 0.3892895637 0.0146841038 1139.1443 + 189 -154.1252292712 0.131E-03 0.3892262724 0.0146885358 1140.7728 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.167683 GB ] [ VIRT MEM : 13.237617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5571.502887 s ] [ CPU TIME: 384694.768591 s ] <<<<< .. + +* Number of generators 1945010 + +.. >>>>> [ RES MEM : 6.167683 GB ] [ VIRT MEM : 13.237617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5571.507294 s ] [ CPU TIME: 384694.772934 s ] <<<<< .. + +* Number of selectors 1945010 +* Number of comb teeth 100 +* pt2_n_tasks_max 195 +* Number of tasks 2250980 +* Number of fragmented tasks 15897 +* Number of threads for PT2 72 +* Memory (Gb) 10.37402089945972 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1072538530 0.286E-02 0.3807145393 0.0145144597 161.3899 + 5 -154.1073927608 0.157E-02 0.3847997721 0.0144493055 206.2455 + 7 -154.1077517649 0.113E-02 0.3884844952 0.0144521539 229.8484 + 8 -154.1075737618 0.993E-03 0.3871633884 0.0144271047 247.4874 + 9 -154.1077406169 0.892E-03 0.3877803491 0.0144659993 271.9999 + 13 -154.1079504874 0.640E-03 0.3895943813 0.0144836107 290.2325 + 14 -154.1080454582 0.591E-03 0.3902098242 0.0145019931 305.7088 + 15 -154.1082043619 0.572E-03 0.3907122900 0.0145419468 337.2686 + 19 -154.1083286364 0.528E-03 0.3908951248 0.0145850942 355.3347 + 20 -154.1082035220 0.516E-03 0.3898642138 0.0145746358 383.4647 + 24 -154.1082483271 0.464E-03 0.3904296876 0.0145727690 408.9073 + 27 -154.1080884964 0.421E-03 0.3894247028 0.0145474412 417.2984 + 28 -154.1081454463 0.409E-03 0.3896085131 0.0145655454 423.1328 + 29 -154.1081105834 0.396E-03 0.3896040174 0.0145553097 446.3201 + 31 -154.1080023534 0.381E-03 0.3893491920 0.0145239363 453.6902 + 32 -154.1079653620 0.371E-03 0.3891165250 0.0145153588 456.5861 + 33 -154.1079997711 0.361E-03 0.3893473713 0.0145228187 490.5535 + 34 -154.1079916819 0.340E-03 0.3895436250 0.0145137396 509.1064 + 39 -154.1080114917 0.312E-03 0.3896913464 0.0145175079 520.8630 + 42 -154.1080930153 0.303E-03 0.3898859362 0.0145416023 557.3559 + 47 -154.1079746460 0.279E-03 0.3894909971 0.0145151948 568.4974 + 50 -154.1080351060 0.245E-03 0.3900931037 0.0145194195 599.6673 + 56 -154.1078866993 0.233E-03 0.3889806786 0.0145001149 603.7384 + 58 -154.1078238625 0.228E-03 0.3883899078 0.0144941325 613.0727 + 61 -154.1077793205 0.221E-03 0.3879878924 0.0144921247 615.4759 + 62 -154.1077705932 0.218E-03 0.3879343322 0.0144912582 627.7854 + 63 -154.1077786732 0.215E-03 0.3880538259 0.0144902238 643.6244 + 68 -154.1078306620 0.205E-03 0.3883423262 0.0145007405 657.3222 + 71 -154.1078163483 0.196E-03 0.3882343313 0.0144986389 666.6566 + 74 -154.1077877390 0.188E-03 0.3880917418 0.0144908166 680.8694 + 76 -154.1077626206 0.184E-03 0.3879642806 0.0144857408 688.0734 + 77 -154.1077668586 0.182E-03 0.3879465793 0.0144872866 701.2370 + 84 -154.1078035906 0.177E-03 0.3881035725 0.0144967835 709.1055 + 91 -154.1077669697 0.166E-03 0.3877048836 0.0144947892 724.7224 + 93 -154.1077932116 0.168E-03 0.3879363666 0.0144967832 727.1218 + 96 -154.1077788757 0.165E-03 0.3877281438 0.0144983166 771.6034 + 100 -154.1077311063 0.163E-03 0.3873819104 0.0144918116 773.1514 + 104 -154.1076489181 0.158E-03 0.3868036805 0.0144808178 802.8864 + 107 -154.1076572365 0.159E-03 0.3867238198 0.0144859431 806.8855 + 113 -154.1076280848 0.152E-03 0.3865115920 0.0144828517 812.6394 + 120 -154.1076231617 0.145E-03 0.3865379132 0.0144791024 829.4819 + 123 -154.1076110688 0.142E-03 0.3865227483 0.0144758587 840.5872 + 124 -154.1076381588 0.143E-03 0.3867433216 0.0144793156 848.0758 + 126 -154.1076011511 0.138E-03 0.3865262399 0.0144730415 862.9020 + 128 -154.1075853886 0.140E-03 0.3864131382 0.0144705357 867.6511 + 144 -154.1075570835 0.135E-03 0.3863087289 0.0144645440 869.7571 + 146 -154.1075282550 0.135E-03 0.3860954898 0.0144604143 878.5482 + 149 -154.1074970968 0.134E-03 0.3859018144 0.0144552825 881.3229 + 150 -154.1074922120 0.133E-03 0.3858727728 0.0144546923 890.3993 + 151 -154.1074975805 0.132E-03 0.3859076440 0.0144555906 894.3658 + 152 -154.1075024206 0.131E-03 0.3859113153 0.0144569460 903.0803 +========== ================= =========== =============== =============== ================= + n_d = 4725639 + Using pt2-matching weight in selection + # PT2 weight 0.9819133 1.703407 0.5978723 + # Total weight 0.9819133 1.937338 0.6597571 + +.. >>>>> [ RES MEM : 6.172794 GB ] [ VIRT MEM : 12.948990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6487.451450 s ] [ CPU TIME: 449157.118019 s ] <<<<< .. + +* Number of generators 2672330 + +.. >>>>> [ RES MEM : 6.172794 GB ] [ VIRT MEM : 12.948990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6487.457542 s ] [ CPU TIME: 449157.556157 s ] <<<<< .. + +* Number of selectors 2672330 +* Number of comb teeth 100 +* pt2_n_tasks_max 268 + Using pt2-matching weight in selection + # PT2 weight 1.087246 1.462793 0.6287661 + # Total weight 1.087246 1.663681 0.6938488 +* Correlation ratio 0.8778712234721783 + +Summary at N_det = 2728349 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.11063554 -154.05278151 -154.03587450 +# Excit. (au) 0.00000000 0.05785402 0.07476103 +# Excit. (eV) 0.00000000 1.57428879 2.03435209 +# PT2 -0.07215862 0.00013310 -0.07244776 0.00013104 -0.07162792 0.00013143 +# rPT2 -0.07112416 0.00013119 -0.07139901 0.00012914 -0.07060715 0.00012956 +# +# E+PT2 -154.18279415 0.00013310 -154.12522927 0.00013104 -154.10750242 0.00013143 +# E+rPT2 -154.18175969 0.00013119 -154.12418052 0.00012914 -154.10648166 0.00012956 +# Excit. (au) 0.00000000 0.00018823 0.05756488 0.00018678 0.07529173 0.00018705 +# Excit. (eV) 0.00000000 0.00512198 1.56642083 0.00508247 2.04879319 0.00509000 +# ============ ============================= ============================= ============================= + + N_det = 2728349 + N_states = 3 + N_sop = 179675 + + * State 1 + < S^2 > = 1.515541500701701E-014 + E = -154.110635535833 + Variance = 0.389965602668528 + PT norm = 0.120600232240425 + PT2 = -7.215861698824963E-002 + rPT2 = -7.112415765056071E-002 + E+PT2 = -154.182794152821 +/- 1.330980595996154E-004 + E+rPT2 = -154.181759693483 +/- 1.311899779826476E-004 + + * State 2 + < S^2 > = 4.186755484576372E-015 + E = -154.052781511923 + Variance = 0.389226272361565 + PT norm = 0.121196269655697 + PT2 = -7.244775930796318E-002 + rPT2 = -7.139901236036157E-002 + E+PT2 = -154.125229271231 +/- 1.310366666460047E-004 + E+rPT2 = -154.124180524284 +/- 1.291397921880284E-004 + + * State 3 + < S^2 > = 9.616057349023551E-010 + E = -154.035874504188 + Variance = 0.385911315299062 + PT norm = 0.120237040817794 + PT2 = -7.162791638968188E-002 + rPT2 = -7.060715259843846E-002 + E+PT2 = -154.107502420578 +/- 1.314308582798970E-004 + E+rPT2 = -154.106481656787 +/- 1.295578474770378E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.785402390915806E-002 1.57428879188782 + Delta E = 7.476103164415804E-002 2.03435208538256 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.756488158944451E-002 1.56642082554030 + Delta E = 7.529173224272578E-002 2.04879318986797 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.757916919935724E-002 1.56680961136069 + Delta E = 7.527803669628952E-002 2.04842051492167 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.968264066066 + Vee = 149.313387681408 + Vecp = 0.000000000000000E+000 + T = 154.094421241781 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.658362718555 + Vee = 149.122454463332 + Vecp = 0.000000000000000E+000 + T = 154.033307136254 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.486881945227 + Vee = 149.046421417420 + Vecp = 0.000000000000000E+000 + T = 153.954766416574 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0781 -154.21216248 + -0.0854 -154.21910683 + -0.0978 -154.21559338 + -0.1131 -154.20789708 + -0.2154 -154.19354327 + -0.2351 -154.19335643 + -0.3320 -154.19159550 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0796 -154.15286379 0.05929870 1.61360038 + -0.0897 -154.15672241 0.06238441 1.69756703 + -0.1046 -154.15335142 0.06224196 1.69369057 + -0.1172 -154.14989557 0.05800151 1.57830209 + -0.1869 -154.14905871 0.04448456 1.21048710 + -0.2532 -154.13521872 0.05813771 1.58200826 + -0.3216 -154.13644686 0.05514863 1.50067133 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0738 -154.13696481 0.07519768 2.04623382 + -0.0791 -154.13540286 0.08370396 2.27770178 + -0.0984 -154.12675430 0.08883908 2.41743533 + -0.1682 -154.11967388 0.08822320 2.40067637 + -0.2184 -154.11219862 0.08134465 2.21350143 + -0.2789 -154.11597516 0.07738127 2.10565243 + -0.3414 -154.11247152 0.07912398 2.15307387 + =========== =================== =================== =================== + +* Number of unique beta determinants 614728 +* Number of unique alpha determinants 614728 + +.. >>>>> [ RES MEM : 6.205254 GB ] [ VIRT MEM : 13.714767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6807.028488 s ] [ CPU TIME: 471238.070044 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 7186390 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.34674096480012 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9675804487 0.053729 0.587E-01 -153.9543521582 0.069131 0.106E+00 -153.9134441792 0.058221 0.582E-01 + 2 -154.1005049716 0.003246 0.116E-01 -154.0538662397 0.001422 0.356E-02 -154.0336192029 0.001303 0.269E-02 + 3 -154.1168846642 0.000462 0.499E-03 -154.0586549765 0.000355 0.450E-03 -154.0380607142 0.000200 0.257E-03 + 4 -154.1181080296 0.000126 0.138E-03 -154.0592494270 0.000093 0.176E-03 -154.0383853929 0.000038 0.572E-04 + 5 -154.1182830275 0.000058 0.212E-04 -154.0594584269 0.000019 0.245E-04 -154.0384422106 0.000008 0.623E-05 + 6 -154.1183306184 0.000017 0.695E-05 -154.0595207563 0.000007 0.709E-05 -154.0384544353 0.000005 0.224E-05 + 7 -154.1183433518 0.000004 0.118E-05 -154.0595363478 0.000004 0.132E-05 -154.0384586907 0.000005 0.725E-06 + 8 -154.1183460453 0.000001 0.214E-06 -154.0595392271 0.000002 0.227E-06 -154.0384604414 0.000006 0.238E-06 + 9 -154.1183464553 0.000000 0.374E-07 -154.0595395917 0.000001 0.645E-07 -154.0384607094 0.000003 0.239E-06 + 10 -154.1183465195 0.000000 0.434E-08 -154.0595396569 0.000000 0.143E-07 -154.0384607478 0.000001 0.480E-07 + 11 -154.1183465287 0.000000 0.483E-09 -154.0595396787 0.000000 0.450E-08 -154.0384607897 0.000000 0.158E-07 + 12 -154.1183465297 0.000000 0.633E-10 -154.0595396881 0.000000 0.132E-08 -154.0384608171 0.000000 0.499E-08 + 13 -154.1183465298 0.000000 0.911E-11 -154.0595396905 0.000000 0.223E-09 -154.0384608255 0.000000 0.999E-09 + 14 -154.1183465299 0.000000 0.177E-11 -154.0595396910 0.000000 0.543E-10 -154.0384608276 0.000000 0.296E-09 + 1 -154.1183465299 0.000000 0.177E-11 -154.0595396910 0.000000 0.543E-10 -154.0384608276 0.000000 0.296E-09 + 2 -154.1183465299 0.000000 0.586E-12 -154.0595396910 0.000000 0.154E-10 -154.0384608281 0.000000 0.843E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.061794 GB ] [ VIRT MEM : 22.559021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11889.635439 s ] [ CPU TIME: 820258.012468 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.816235 GB ] [ VIRT MEM : 14.312424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11890.554879 s ] [ CPU TIME: 820265.513073 s ] <<<<< .. + +* Energy of state 1 -154.1183465298560 +* S^2 of state 1 0.4546427243743089E-11 +* Energy of state 2 -154.0595396910442 +* S^2 of state 2 0.1303606472712629E-09 +* Energy of state 3 -154.0384608280566 +* S^2 of state 3 0.7042641548985182E-09 +* Saved determinants 7186390 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.087246 1.462793 0.6287661 + # Total weight 1.087246 1.680794 0.6722955 + +.. >>>>> [ RES MEM : 6.840076 GB ] [ VIRT MEM : 14.335373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12027.797055 s ] [ CPU TIME: 821605.314858 s ] <<<<< .. + +* Number of generators 7049251 + +.. >>>>> [ RES MEM : 6.840076 GB ] [ VIRT MEM : 14.335373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12027.812623 s ] [ CPU TIME: 821606.433553 s ] <<<<< .. + +* Number of selectors 7049251 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1183465298560 +* PT2 Energy denominator -154.0595396910442 +* PT2 Energy denominator -154.0384608280566 + +.. >>>>> [ RES MEM : 10.656353 GB ] [ VIRT MEM : 18.161552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12035.320030 s ] [ CPU TIME: 821856.210409 s ] <<<<< .. + +* Number of generators 5999454 + +.. >>>>> [ RES MEM : 10.656353 GB ] [ VIRT MEM : 18.161552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12035.332761 s ] [ CPU TIME: 821856.223054 s ] <<<<< .. + +* Number of selectors 5999454 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6770972 +* Number of fragmented tasks 21611 +* Number of threads for PT2 72 +* Memory (Gb) 12.39854365058243 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1844880841 0.882E-03 0.3672036744 0.0129339477 442.3066 + 4 -154.1841406842 0.672E-03 0.3632284846 0.0129331044 585.7826 + 5 -154.1844680385 0.617E-03 0.3656104313 0.0129717259 632.1497 + 6 -154.1843039829 0.488E-03 0.3647754989 0.0129358085 706.7097 + 7 -154.1838807259 0.602E-03 0.3620257345 0.0128538413 750.7284 + 8 -154.1838357041 0.444E-03 0.3619147355 0.0128431582 807.9825 + 9 -154.1839148509 0.398E-03 0.3634186197 0.0128254317 925.0176 + 11 -154.1845010027 0.626E-03 0.3670750665 0.0129191903 963.5026 + 12 -154.1843302606 0.597E-03 0.3658643964 0.0128960117 1013.1795 + 13 -154.1842525926 0.554E-03 0.3654231781 0.0128754159 1081.3876 + 14 -154.1843994866 0.533E-03 0.3662217455 0.0129073893 1097.8365 + 15 -154.1844507882 0.505E-03 0.3665997646 0.0129136754 1179.4064 + 17 -154.1843400772 0.488E-03 0.3662609608 0.0128859037 1180.8061 + 18 -154.1844454967 0.472E-03 0.3669923854 0.0129005951 1268.1126 + 19 -154.1845169793 0.452E-03 0.3670993983 0.0129217291 1325.7687 + 20 -154.1844924985 0.429E-03 0.3671510185 0.0129115253 1395.3356 + 22 -154.1846929146 0.456E-03 0.3681832100 0.0129508803 1441.0288 + 23 -154.1848629212 0.468E-03 0.3689239227 0.0129886147 1455.9539 + 24 -154.1849361351 0.454E-03 0.3689934107 0.0130121224 1472.3316 + 25 -154.1849893261 0.439E-03 0.3694317474 0.0130182653 1526.1416 + 27 -154.1847526139 0.439E-03 0.3683176014 0.0129678619 1610.0116 + 28 -154.1848211006 0.455E-03 0.3689121799 0.0129747061 1644.9620 + 29 -154.1848252323 0.439E-03 0.3691269385 0.0129697041 1711.3097 + 30 -154.1847686321 0.428E-03 0.3687763961 0.0129597975 1752.0581 + 31 -154.1847047455 0.419E-03 0.3685620569 0.0129458390 1779.1645 + 32 -154.1847280481 0.406E-03 0.3685733764 0.0129522235 1839.4947 + 34 -154.1846748855 0.367E-03 0.3680010968 0.0129497163 1937.6062 + 35 -154.1845711829 0.372E-03 0.3672034853 0.0129359289 1946.7778 + 36 -154.1846390833 0.367E-03 0.3674871932 0.0129533329 1971.6062 + 37 -154.1845994003 0.360E-03 0.3672338701 0.0129477592 1973.7845 + 38 -154.1845748957 0.351E-03 0.3668287944 0.0129515088 1978.7016 + 39 -154.1845703749 0.342E-03 0.3668781060 0.0129488412 2027.7356 + 40 -154.1844460317 0.326E-03 0.3659470121 0.0129322917 2056.5641 + 41 -154.1844217232 0.319E-03 0.3657614779 0.0129287493 2104.3985 + 42 -154.1844805001 0.317E-03 0.3662445221 0.0129334729 2192.1381 + 43 -154.1844869616 0.309E-03 0.3662081104 0.0129371997 2242.3830 + 47 -154.1843226081 0.295E-03 0.3652262508 0.0129081614 2293.3826 + 48 -154.1842864024 0.291E-03 0.3649087299 0.0129039485 2312.4735 + 49 -154.1843486324 0.292E-03 0.3652829667 0.0129142129 2349.7802 + 50 -154.1843504194 0.286E-03 0.3653313346 0.0129132170 2380.0540 + 51 -154.1843229755 0.282E-03 0.3651617984 0.0129090357 2396.0507 + 52 -154.1842749999 0.277E-03 0.3648364505 0.0129020024 2414.7906 + 54 -154.1842050670 0.284E-03 0.3645508934 0.0128861841 2445.0963 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VIRT MEM : 18.042110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20402.968225 s ] [ CPU TIME: 1412464.287337 s ] <<<<< .. + +* Number of selectors 4076597 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4600250 +* Number of fragmented tasks 16256 +* Number of threads for PT2 72 +* Memory (Gb) 12.26050877641886 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.3757963376 0.0137401681 966.3540 + 21 -154.1076521350 0.329E-03 0.3771249396 0.0137582383 983.1847 + 22 -154.1077845172 0.335E-03 0.3780943978 0.0137743422 998.1985 + 23 -154.1078463353 0.326E-03 0.3783821605 0.0137860183 1018.2293 + 24 -154.1078349146 0.313E-03 0.3783987398 0.0137804705 1021.2787 + 25 -154.1078823419 0.303E-03 0.3789493767 0.0137801816 1047.8017 + 26 -154.1078735527 0.292E-03 0.3786949980 0.0137847988 1055.2757 + 27 -154.1078240367 0.285E-03 0.3782348611 0.0137808638 1089.7118 + 28 -154.1078845679 0.287E-03 0.3786401740 0.0137903403 1123.4363 + 29 -154.1079191476 0.279E-03 0.3787998353 0.0137962037 1162.5031 + 30 -154.1078554230 0.277E-03 0.3781743147 0.0137952862 1205.8898 + 31 -154.1078470180 0.268E-03 0.3780064112 0.0137996731 1212.3488 + 32 -154.1077864763 0.269E-03 0.3776104705 0.0137904547 1241.3687 + 33 -154.1078024983 0.262E-03 0.3776096039 0.0137953258 1258.4646 + 34 -154.1078415964 0.257E-03 0.3777515332 0.0138067071 1309.1093 + 37 -154.1077258580 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-154.1076750005 0.184E-03 0.3762968174 0.0138010163 1735.8618 + 69 -154.1076323688 0.182E-03 0.3760135453 0.0137961098 1747.6807 + 71 -154.1076721278 0.179E-03 0.3762350767 0.0138028815 1770.8166 + 73 -154.1076295738 0.178E-03 0.3758721372 0.0137980341 1772.3955 + 74 -154.1075966937 0.179E-03 0.3756182454 0.0137938206 1800.1508 + 75 -154.1076277384 0.179E-03 0.3758808977 0.0137973066 1808.9857 + 77 -154.1077097315 0.187E-03 0.3764266838 0.0138087064 1816.8366 + 78 -154.1076956563 0.185E-03 0.3763176351 0.0138067178 1841.5667 + 80 -154.1077787805 0.192E-03 0.3768528603 0.0138196704 1861.4368 + 84 -154.1078227742 0.186E-03 0.3771135508 0.0138281377 1904.1578 + 87 -154.1078138876 0.188E-03 0.3771428111 0.0138220073 1907.2487 + 90 -154.1077652744 0.185E-03 0.3767636310 0.0138170177 1938.6249 + 92 -154.1077908592 0.184E-03 0.3769356049 0.0138203785 1954.6708 + 95 -154.1077783212 0.183E-03 0.3768566449 0.0138184169 1969.6447 + 96 -154.1077918832 0.182E-03 0.3769634840 0.0138198646 1983.7145 + 97 -154.1077923019 0.180E-03 0.3768960077 0.0138227376 2005.0665 + 98 -154.1077878893 0.178E-03 0.3768767961 0.0138212338 2008.9934 + 100 -154.1078163746 0.176E-03 0.3770959438 0.0138252346 2014.4237 + 104 -154.1078188205 0.170E-03 0.3771935335 0.0138236004 2070.7593 + 110 -154.1078434960 0.164E-03 0.3773218505 0.0138279594 2072.8873 + 111 -154.1078449069 0.163E-03 0.3773673878 0.0138267957 2081.6728 + 113 -154.1078337326 0.160E-03 0.3773115873 0.0138249061 2133.9146 + 122 -154.1077889579 0.158E-03 0.3769986068 0.0138168327 2150.6894 + 123 -154.1077974017 0.157E-03 0.3771146915 0.0138167069 2177.0951 + 124 -154.1077948978 0.156E-03 0.3771286426 0.0138151692 2210.6212 + 128 -154.1077729540 0.145E-03 0.3768648873 0.0138141337 2213.4388 + 131 -154.1077480487 0.143E-03 0.3767204991 0.0138096380 2229.1398 + 135 -154.1077328778 0.141E-03 0.3765962070 0.0138074707 2271.4947 + 147 -154.1077345760 0.135E-03 0.3764666566 0.0138115564 2277.9969 + 148 -154.1077388042 0.134E-03 0.3764752471 0.0138127840 2293.3088 + 149 -154.1077545436 0.134E-03 0.3765840460 0.0138153498 2296.1955 + 153 -154.1077474591 0.132E-03 0.3765373967 0.0138139106 2303.5783 + 154 -154.1077486586 0.131E-03 0.3765079045 0.0138152922 2317.3779 + 156 -154.1077422755 0.129E-03 0.3764515565 0.0138145583 2324.3747 +========== ================= =========== =============== =============== ================= + n_d = 12447192 + Using pt2-matching weight in selection + # PT2 weight 1.087246 1.462793 0.6287661 + # Total weight 1.087246 1.680794 0.6722955 + +.. >>>>> [ RES MEM : 8.805141 GB ] [ VIRT MEM : 15.555401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22757.139445 s ] [ CPU TIME: 1578424.763424 s ] <<<<< .. + +* Number of generators 7049251 + +.. >>>>> [ RES MEM : 8.805141 GB ] [ VIRT MEM : 15.555401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22757.154830 s ] [ CPU TIME: 1578424.778719 s ] <<<<< .. + +* Number of selectors 7049251 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9743870 1.131640 0.9069015 + # Total weight 0.9743870 1.300289 0.9696861 +* Correlation ratio 0.8881590470448681 + +Summary at N_det = 7186390 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.11834653 -154.05953969 -154.03846083 +# Excit. (au) 0.00000000 0.05880684 0.07988570 +# Excit. (eV) 0.00000000 1.60021622 2.17380152 +# PT2 -0.06619421 0.00012909 -0.06713460 0.00012969 -0.06928145 0.00012935 +# rPT2 -0.06534938 0.00012745 -0.06625773 0.00012800 -0.06833740 0.00012759 +# +# E+PT2 -154.18454074 0.00012909 -154.12667429 0.00012969 -154.10774228 0.00012935 +# E+rPT2 -154.18369591 0.00012745 -154.12579742 0.00012800 -154.10679822 0.00012759 +# Excit. (au) 0.00000000 0.00018257 0.05786645 0.00018299 0.07679847 0.00018275 +# Excit. (eV) 0.00000000 0.00496791 1.57462701 0.00497945 2.08979358 0.00497291 +# ============ ============================= ============================= ============================= + + N_det = 7186390 + N_states = 3 + N_sop = 336634 + + * State 1 + < S^2 > = 4.546427243743089E-012 + E = -154.118346529856 + Variance = 0.367331658364579 + PT norm = 0.113700833389505 + PT2 = -6.619421377184975E-002 + rPT2 = -6.534938479889044E-002 + E+PT2 = -154.184540743628 +/- 1.290946129469779E-004 + E+rPT2 = -154.183695914655 +/- 1.274469935697544E-004 + + * State 2 + < S^2 > = 1.303606472712629E-010 + E = -154.059539691044 + Variance = 0.369687617781467 + PT norm = 0.115040282232307 + PT2 = -6.713459922908764E-002 + rPT2 = -6.625772681237727E-002 + E+PT2 = -154.126674290273 +/- 1.296936068953064E-004 + E+rPT2 = -154.125797417857 +/- 1.279996257318515E-004 + + * State 3 + < S^2 > = 7.042641548985182E-010 + E = -154.038460828057 + Variance = 0.376451556523091 + PT norm = 0.117535349217219 + PT2 = -6.928144743651765E-002 + rPT2 = -6.833739648760245E-002 + E+PT2 = -154.107742275493 +/- 1.293543487219325E-004 + E+rPT2 = -154.106798224544 +/- 1.275917253909297E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.880683881181881E-002 1.60021621612987 + Delta E = 7.988570179946919E-002 2.17380151763461 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.786645335458092E-002 1.57462701445725 + Delta E = 7.679846813480129E-002 2.08979357786093 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.789849679831605E-002 1.57549896131448 + Delta E = 7.689769011074077E-002 2.09249354640375 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.021420779031 + Vee = 149.331655089644 + Vecp = 0.000000000000000E+000 + T = 154.121599552486 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.712784325304 + Vee = 149.144152169652 + Vecp = 0.000000000000000E+000 + T = 154.059272857563 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.523747829398 + Vee = 149.070027673912 + Vecp = 0.000000000000000E+000 + T = 153.965439720384 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0711 -154.20560688 + -0.0781 -154.20908760 + -0.0854 -154.21462454 + -0.0978 -154.21404731 + -0.1131 -154.20864580 + -0.2154 -154.19518977 + -0.2351 -154.19479260 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0714 -154.14663495 0.05897193 1.60470870 + -0.0796 -154.15050206 0.05858554 1.59419429 + -0.0897 -154.15428897 0.06033557 1.64181526 + -0.1046 -154.15276757 0.06127974 1.66750724 + -0.1172 -154.15021826 0.05842754 1.58989495 + -0.1869 -154.14930725 0.04588253 1.24852765 + -0.2532 -154.13693851 0.05785409 1.57429062 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0706 -154.11632939 0.08927749 2.42936532 + -0.0738 -154.12863712 0.08045048 2.18917003 + -0.0791 -154.13224084 0.08238370 2.24177554 + -0.0984 -154.12686385 0.08718346 2.37238368 + -0.1682 -154.12017302 0.08847278 2.40746784 + -0.2184 -154.11317782 0.08201196 2.23165990 + -0.2789 -154.11643441 0.07835818 2.13223559 + =========== =================== =================== =================== + +* Number of unique beta determinants 1343715 +* Number of unique alpha determinants 1343715 + +.. >>>>> [ RES MEM : 13.025711 GB ] [ VIRT MEM : 21.923237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24776.023574 s ] [ CPU TIME: 1718182.534225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 18937452 +* Number of threads for diagonalization 72 +* Memory(Gb) 29.08457945287228 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9718481863 0.055802 0.679E-01 -153.8950329935 0.069320 0.735E-01 -152.6094531923 0.191747 0.122E+05 + 2 -154.0914732580 0.002868 0.101E-01 -154.0350299497 0.001576 0.485E-02 -153.8200593892 0.037809 0.670E+00 + 3 -154.1124180977 0.003275 0.326E-02 -154.0411209039 0.000318 0.463E-03 -154.0381063981 0.009234 0.125E-01 + 4 -154.1238128884 0.000707 0.895E-03 -154.0634283370 0.000594 0.120E-02 -154.0416292949 0.000083 0.586E-04 + 5 -154.1256768991 0.000177 0.147E-03 -154.0658084073 0.000157 0.156E-03 -154.0417054458 0.000033 0.529E-05 + 6 -154.1259780754 0.000032 0.283E-04 -154.0661192981 0.000029 0.250E-04 -154.0417158000 0.000033 0.117E-05 + 7 -154.1260330474 0.000009 0.454E-05 -154.0661709642 0.000007 0.388E-05 -154.0417176668 0.000037 0.356E-06 + 8 -154.1260424455 0.000003 0.750E-06 -154.0661790508 0.000002 0.628E-06 -154.0417178588 0.000038 0.338E-06 + 9 -154.1260441747 0.000001 0.160E-06 -154.0661804108 0.000001 0.130E-06 -154.0417169023 0.000024 0.538E-06 + 10 -154.1260445543 0.000000 0.347E-07 -154.0661806893 0.000000 0.296E-07 -154.0417163265 0.000006 0.560E-06 + 11 -154.1260446337 0.000000 0.664E-08 -154.0661807534 0.000000 0.546E-08 -154.0417167713 0.000001 0.197E-06 + 12 -154.1260446470 0.000000 0.104E-08 -154.0661807643 0.000000 0.912E-09 -154.0417170934 0.000000 0.458E-07 + 13 -154.1260446494 0.000000 0.225E-09 -154.0661807662 0.000000 0.244E-09 -154.0417171927 0.000000 0.100E-07 + 14 -154.1260446500 0.000000 0.506E-10 -154.0661807667 0.000000 0.835E-10 -154.0417172132 0.000000 0.154E-08 + 1 -154.1260446500 0.000000 0.506E-10 -154.0661807667 0.000000 0.835E-10 -154.0417172132 0.000000 0.154E-08 + 2 -154.1260446501 0.000000 0.148E-10 -154.0661807668 0.000000 0.290E-10 -154.0417172161 0.000000 0.475E-09 + 3 -154.1260446501 0.000000 0.383E-11 -154.0661807669 0.000000 0.103E-10 -154.0417172171 0.000000 0.150E-09 + 4 -154.1260446501 0.000000 0.978E-12 -154.0661807669 0.000000 0.373E-11 -154.0417172173 0.000000 0.627E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.763950 GB ] [ VIRT MEM : 43.652256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61050.920724 s ] [ CPU TIME: 4222712.824442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.894257 GB ] [ VIRT MEM : 21.782120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61053.237392 s ] [ CPU TIME: 4222721.072504 s ] <<<<< .. + +* Energy of state 1 -154.1260446501022 +* S^2 of state 1 0.5383798494332426E-11 +* Energy of state 2 -154.0661807668845 +* S^2 of state 2 0.2026541568805840E-10 +* Energy of state 3 -154.0417172173480 +* S^2 of state 3 0.8539740809276752E-09 +* Saved determinants 18937452 + Using pt2-matching weight in selection + # PT2 weight 0.9743870 1.131640 0.9069015 + # Total weight 0.9743870 1.292590 0.9597224 + +.. >>>>> [ RES MEM : 12.630016 GB ] [ VIRT MEM : 19.065186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61421.593828 s ] [ CPU TIME: 4226136.644030 s ] <<<<< .. + +* Number of generators 18591212 + +.. >>>>> [ RES MEM : 12.630016 GB ] [ VIRT MEM : 19.065186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61421.633968 s ] [ CPU TIME: 4226139.527198 s ] <<<<< .. + +* Number of selectors 18591212 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1260446501022 +* PT2 Energy denominator -154.0661807668845 +* PT2 Energy denominator -154.0417172173480 + +.. >>>>> [ RES MEM : 15.425961 GB ] [ VIRT MEM : 21.907967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61436.910243 s ] [ CPU TIME: 4226814.121156 s ] <<<<< .. + +* Number of generators 16360920 + +.. >>>>> [ RES MEM : 15.425961 GB ] [ VIRT MEM : 21.907967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61436.944403 s ] [ CPU TIME: 4226814.155178 s ] <<<<< .. + +* Number of selectors 16360920 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 17146384 +* Number of fragmented tasks 22548 +* Number of threads for PT2 72 +* Memory (Gb) 10.36019142121077 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1845732616 0.128E-02 0.3326887334 0.0111359726 1032.2987 + 4 -154.1854421979 0.132E-02 0.3375770002 0.0112889815 1179.1725 + 5 -154.1851927237 0.103E-02 0.3361751420 0.0112457652 1308.8468 + 6 -154.1854444030 0.871E-03 0.3378977762 0.0112906566 1467.7864 + 7 -154.1854332365 0.739E-03 0.3369606857 0.0113151030 1677.7575 + 8 -154.1857642283 0.723E-03 0.3392977874 0.0113533145 1829.2599 + 9 -154.1855658412 0.667E-03 0.3379868749 0.0113306710 2003.2557 + 10 -154.1856520866 0.601E-03 0.3380712845 0.0113620810 2035.8018 + 11 -154.1856854684 0.544E-03 0.3381188107 0.0113711934 2110.2752 + 12 -154.1857216034 0.497E-03 0.3381311602 0.0113792217 2252.0855 + 13 -154.1855769656 0.479E-03 0.3368154276 0.0113736229 2314.8152 + 14 -154.1854697039 0.474E-03 0.3355730775 0.0113712812 2479.6834 + 15 -154.1853854842 0.449E-03 0.3348178200 0.0113614278 2636.8214 + 17 -154.1851888470 0.418E-03 0.3339537389 0.0113240101 2682.0627 + 18 -154.1854112817 0.454E-03 0.3352381138 0.0113656740 2801.2235 + 19 -154.1855335905 0.442E-03 0.3357365429 0.0113934131 2977.8065 + 20 -154.1855695632 0.420E-03 0.3364665748 0.0113818836 3132.1369 + 22 -154.1855930188 0.437E-03 0.3364090280 0.0113942906 3184.6246 + 23 -154.1856759227 0.426E-03 0.3369313776 0.0114073170 3255.0993 + 24 -154.1857133124 0.409E-03 0.3370116017 0.0114170772 3343.2860 + 25 -154.1857204912 0.387E-03 0.3370045944 0.0114231629 3426.4845 + 27 -154.1857769380 0.375E-03 0.3376955270 0.0114248021 3599.4184 + 28 -154.1858531918 0.369E-03 0.3381262682 0.0114402021 3723.5740 + 29 -154.1859342870 0.365E-03 0.3386952018 0.0114499497 3883.1040 + 30 -154.1858695489 0.359E-03 0.3382449728 0.0114397957 4044.5869 + 31 -154.1858415052 0.348E-03 0.3380777332 0.0114363715 4062.9546 + 32 -154.1858270045 0.337E-03 0.3379315633 0.0114368944 4151.9075 + 33 -154.1857908899 0.328E-03 0.3375779003 0.0114348753 4242.0469 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=============== ================= + Samples Energy Stat. 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156 -154.1087444226 0.139E-03 0.3685644558 0.0131828452 4516.5652 + 157 -154.1087422536 0.138E-03 0.3685248737 0.0131831724 4543.6946 + 158 -154.1087532029 0.138E-03 0.3685651129 0.0131857680 4559.6915 + 160 -154.1087553008 0.137E-03 0.3685899996 0.0131860434 4577.7185 + 161 -154.1087542404 0.136E-03 0.3685929190 0.0131856825 4592.6044 + 162 -154.1087504260 0.135E-03 0.3685378000 0.0131859765 4594.2957 + 163 -154.1087480788 0.134E-03 0.3685034501 0.0131865140 4623.4535 + 164 -154.1087592529 0.133E-03 0.3685694567 0.0131882343 4654.0138 + 172 -154.1087073795 0.130E-03 0.3683016492 0.0131783590 4663.2271 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.9743870 1.131640 0.9069015 + # Total weight 0.9743870 1.292590 0.9597224 + +.. >>>>> [ RES MEM : 15.962147 GB ] [ VIRT MEM : 23.058586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87698.678360 s ] [ CPU TIME: 6071358.856855 s ] <<<<< .. + +* Number of generators 18591212 + +.. >>>>> [ RES MEM : 15.962147 GB ] [ VIRT MEM : 23.058586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87698.719254 s ] [ CPU TIME: 6071358.897597 s ] <<<<< .. + +* Number of selectors 18591212 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7754000 0.9301396 1.386520 + # Total weight 0.7754000 1.062431 1.467275 + +Summary at N_det = 18937452 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12604465 -154.06618077 -154.04171722 +# Excit. (au) 0.00000000 0.05986388 0.08432743 +# Excit. (eV) 0.00000000 1.62897987 2.29466722 +# PT2 -0.06009003 0.00011630 -0.06188253 0.00012045 -0.06698488 0.00012917 +# rPT2 -0.05940967 0.00011498 -0.06115142 0.00011903 -0.06611366 0.00012749 +# +# E+PT2 -154.18613468 0.00011630 -154.12806330 0.00012045 -154.10870210 0.00012917 +# E+rPT2 -154.18545432 0.00011498 -154.12733219 0.00011903 -154.10783087 0.00012749 +# Excit. (au) 0.00000000 0.00016447 0.05807138 0.00016744 0.07743258 0.00017381 +# Excit. (eV) 0.00000000 0.00447558 1.58020348 0.00455620 2.10704876 0.00472967 +# ============ ============================= ============================= ============================= + + N_det = 18937452 + N_states = 3 + N_sop = 728165 + + * State 1 + < S^2 > = 5.383798494332426E-012 + E = -154.126044650102 + Variance = 0.340905346133135 + PT norm = 0.107014242170054 + PT2 = -6.009003202557342E-002 + rPT2 = -5.940966963562432E-002 + E+PT2 = -154.186134682128 +/- 1.163011254330802E-004 + E+rPT2 = -154.185454319738 +/- 1.149843194839712E-004 + + * State 2 + < S^2 > = 2.026541568805840E-011 + E = -154.066180766885 + Variance = 0.347084140910415 + PT norm = 0.109342393652278 + PT2 = -6.188253054248722E-002 + rPT2 = -6.115141891242847E-002 + E+PT2 = -154.128063297427 +/- 1.204544092449658E-004 + E+rPT2 = -154.127332185797 +/- 1.190312997063152E-004 + + * State 3 + < S^2 > = 8.539740809276752E-010 + E = -154.041717217348 + Variance = 0.368258383147136 + PT norm = 0.114794003326072 + PT2 = -6.698488080368625E-002 + rPT2 = -6.611365729495779E-002 + E+PT2 = -154.108702098152 +/- 1.291690826996487E-004 + E+rPT2 = -154.107830874643 +/- 1.274890746127696E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.986388321773006E-002 1.62897987072659 + Delta E = 8.432743275429289E-002 2.29466722042029 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.807138470081626E-002 1.58020348260390 + Delta E = 7.743258397618005E-002 2.10704875553723 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.812213394091259E-002 1.58158444030540 + Delta E = 7.762344509495733E-002 2.11224235314368 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.056177318764 + Vee = 149.333254200848 + Vecp = 0.000000000000000E+000 + T = 154.147058860769 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.736911267666 + Vee = 149.141090747948 + Vecp = 0.000000000000000E+000 + T = 154.079820145789 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.537427987585 + Vee = 149.070833081933 + Vecp = 0.000000000000000E+000 + T = 153.975058081259 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0653 -154.20304208 + -0.0711 -154.20422380 + -0.0781 -154.20682382 + -0.0854 -154.21123534 + -0.0978 -154.21206339 + -0.1131 -154.20846346 + -0.2154 -154.19642637 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0663 -154.14571205 0.05733003 1.56003013 + -0.0714 -154.14615181 0.05807199 1.58021994 + -0.0796 -154.14889010 0.05793371 1.57645719 + -0.0897 -154.15232143 0.05891391 1.60312973 + -0.1046 -154.15188416 0.06017923 1.63756092 + -0.1172 -154.15004242 0.05842104 1.58971806 + -0.1869 -154.14933202 0.04709435 1.28150294 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0683 -154.13853244 0.06450964 1.75539730 + -0.0706 -154.12752263 0.07670117 2.08714602 + -0.0738 -154.13007154 0.07675228 2.08853664 + -0.0791 -154.13209489 0.07914045 2.15352204 + -0.0984 -154.12739278 0.08467061 2.30400557 + -0.1682 -154.12071585 0.08774760 2.38773488 + -0.2184 -154.11403927 0.08238709 2.24186787 + =========== =================== =================== =================== + +Wall time: 24:22:42 + diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..09ef87f --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 11/02/2021 21:53:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.80:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047744 s ] [ CPU TIME: 0.030292 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056603 s ] [ CPU TIME: 0.030898 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071637 s ] [ CPU TIME: 0.031909 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094608 s ] [ CPU TIME: 0.033131 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 1.995406 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162603 s ] [ CPU TIME: 3.151413 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 18937452 +* Dimension of the psi arrays 18937452 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1343715 +* Number of unique alpha determinants 1343715 + Read psi_coef 18937452 3 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.407104 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.048415 s ] [ CPU TIME: 6394.917756 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 5.407131 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.057757 s ] [ CPU TIME: 6395.580345 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9849421023 9.9849421023 + 6 1.9804316522 11.9653737545 + 7 1.9803879335 13.9457616880 + 8 1.9773618308 15.9231235188 + 9 1.9755899329 17.8987134517 + 10 1.9668312625 19.8655447142 + 11 1.9667327752 21.8322774894 + 12 1.9622024801 23.7944799695 + 13 1.9244485170 25.7189284865 + 14 0.9936201786 26.7125486651 + 15 0.9911208120 27.7036694771 + 16 0.0575680927 27.7612375698 + 17 0.0218668137 27.7831043835 + 18 0.0218628844 27.8049672679 + 19 0.0202281117 27.8251953796 + 20 0.0178924894 27.8430878690 + 21 0.0153996406 27.8584875095 + 22 0.0136604487 27.8721479583 + 23 0.0136488181 27.8857967764 + 24 0.0099819345 27.8957787109 + 25 0.0086613652 27.9044400761 + 26 0.0073608063 27.9118008823 + 27 0.0072705932 27.9190714756 + 28 0.0070391549 27.9261106305 + 29 0.0063988119 27.9325094424 + 30 0.0056364405 27.9381458829 + 31 0.0051657569 27.9433116398 + 32 0.0051404286 27.9484520684 + 33 0.0049891190 27.9534411875 + 34 0.0042090400 27.9576502275 + 35 0.0033840426 27.9610342701 + 36 0.0033783088 27.9644125789 + 37 0.0024929738 27.9669055527 + 38 0.0024508648 27.9693564175 + 39 0.0024479403 27.9718043578 + 40 0.0023116670 27.9741160248 + 41 0.0023096514 27.9764256762 + 42 0.0023091564 27.9787348326 + 43 0.0017065175 27.9804413501 + 44 0.0016589316 27.9821002817 + 45 0.0013875698 27.9834878515 + 46 0.0013561709 27.9848440224 + 47 0.0012333541 27.9860773766 + 48 0.0011900897 27.9872674663 + 49 0.0011818264 27.9884492927 + 50 0.0010583684 27.9895076611 + 51 0.0010143098 27.9905219709 + 52 0.0009431411 27.9914651119 + 53 0.0009404019 27.9924055139 + 54 0.0009361115 27.9933416253 + 55 0.0007373265 27.9940789518 + 56 0.0007021225 27.9947810743 + 57 0.0005295431 27.9953106174 + 58 0.0004709240 27.9957815414 + 59 0.0004045869 27.9961861284 + 60 0.0004008796 27.9965870080 + 61 0.0003925555 27.9969795635 + 62 0.0003663290 27.9973458925 + 63 0.0003097191 27.9976556116 + 64 0.0003086626 27.9979642742 + 65 0.0002890304 27.9982533046 + 66 0.0002796725 27.9985329771 + 67 0.0002668055 27.9987997826 + 68 0.0002037385 27.9990035211 + 69 0.0001412720 27.9991447931 + 70 0.0001381147 27.9992829078 + 71 0.0001344340 27.9994173418 + 72 0.0001152186 27.9995325604 + 73 0.0001074900 27.9996400504 + 74 0.0000765989 27.9997166493 + 75 0.0000758229 27.9997924722 + 76 0.0000748643 27.9998673366 + 77 0.0000453146 27.9999126512 + 78 0.0000438828 27.9999565340 + 79 0.0000269835 27.9999835175 + 80 0.0000164825 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.078388 s ] [ CPU TIME: 6397.038280 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 297.080859 s ] [ CPU TIME: 6397.213365 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:05:03 + diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..d00dd34 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.nofci.out @@ -0,0 +1,5363 @@ +Date: 11/02/2021 21:58:42 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.80:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000774 s ] [ CPU TIME: 1.367970 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002435 s ] [ CPU TIME: 1.457981 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.011517 s ] [ CPU TIME: 1.948465 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017968 s ] [ CPU TIME: 2.296571 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036900 s ] [ CPU TIME: 3.316319 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039795 s ] [ CPU TIME: 3.482257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043125 s ] [ CPU TIME: 3.667563 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046213 s ] [ CPU TIME: 3.840246 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050446 s ] [ CPU TIME: 4.093102 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052350 s ] [ CPU TIME: 4.209027 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021378 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091366 s ] [ CPU TIME: 5.613182 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093913 s ] [ CPU TIME: 5.764450 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096665 s ] [ CPU TIME: 5.930212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098907 s ] [ CPU TIME: 6.068097 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 89.8612350000000 s + wall time : 1.59443497657776 s ( x 56.3592973812423 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072399 GB ] [ VIRT MEM : 5.168602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.674772 s ] [ CPU TIME: 95.617189 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 70.23810 % in 3.48364901542664 s 90.7256813049316 MB + Molecular integrals provided: + Size of MO map 90.7256813049316 MB + Number of MO integrals: 5250420 + cpu time : 274.503821000000 s + wall time : 4.23545193672180 s ( x 64.8109871393000 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733105 GB ] [ VIRT MEM : 5.913540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.884129 s ] [ CPU TIME: 368.712429 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733105 GB ] [ VIRT MEM : 5.913540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.885442 s ] [ CPU TIME: 368.805853 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 3 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735455 GB ] [ VIRT MEM : 5.915779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.899618 s ] [ CPU TIME: 369.584791 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735455 GB ] [ VIRT MEM : 5.915779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.900234 s ] [ CPU TIME: 369.630415 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734650 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.936236 s ] [ CPU TIME: 371.904449 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.734726 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.989836 s ] [ CPU TIME: 375.662166 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734726 GB ] [ VIRT MEM : 5.914940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.990448 s ] [ CPU TIME: 375.706410 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734970 GB ] [ VIRT MEM : 5.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.991496 s ] [ CPU TIME: 375.776491 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.997792 s ] [ CPU TIME: 376.209053 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.998393 s ] [ CPU TIME: 376.252459 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.999745 s ] [ CPU TIME: 376.348474 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.782696 GB ] [ VIRT MEM : 5.970730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.000347 s ] [ CPU TIME: 376.391722 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.783169 GB ] [ VIRT MEM : 5.981953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.003328 s ] [ CPU TIME: 376.597120 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.783169 GB ] [ VIRT MEM : 5.981953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.004744 s ] [ CPU TIME: 376.697983 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.786434 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.034569 s ] [ CPU TIME: 377.481088 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.786434 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.035498 s ] [ CPU TIME: 377.547433 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.787006 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.038271 s ] [ CPU TIME: 377.745312 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.787006 GB ] [ VIRT MEM : 6.048172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039903 s ] [ CPU TIME: 377.861410 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.507178 s ] [ CPU TIME: 411.152297 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.507867 s ] [ CPU TIME: 411.200699 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.508557 s ] [ CPU TIME: 411.248870 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.509517 s ] [ CPU TIME: 411.315884 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.509804 s ] [ CPU TIME: 411.336111 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.176964 GB ] [ VIRT MEM : 7.926998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.510478 s ] [ CPU TIME: 411.383940 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183594 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.519730 s ] [ CPU TIME: 412.036564 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183594 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.520332 s ] [ CPU TIME: 412.079459 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.521364 s ] [ CPU TIME: 412.150685 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.522373 s ] [ CPU TIME: 412.221407 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184048 GB ] [ VIRT MEM : 7.932224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.523961 s ] [ CPU TIME: 412.332508 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.524742 s ] [ CPU TIME: 412.387643 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.525713 s ] [ CPU TIME: 412.455860 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.526305 s ] [ CPU TIME: 412.497831 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.184288 GB ] [ VIRT MEM : 7.932228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.526592 s ] [ CPU TIME: 412.517725 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998147810 0.000000 0.159E-21 -153.5817731371 0.000000 0.468E-22 -153.4441779506 0.000000 0.529E-10 + 2 -153.5998147810 0.000000 0.870E-21 -153.5817731371 0.000000 0.446E-21 -153.4441779506 0.000000 0.459E-08 + 3 -153.5998147810 0.000000 0.699E-21 -153.5817731371 0.000000 0.554E-21 -153.4441779513 0.000000 0.140E-05 + 4 -153.5998147810 0.000000 0.228E-22 -153.5817731371 0.000000 0.120E-21 -153.4441779507 0.000000 0.903E-07 + 5 -153.5998147810 0.000000 0.172E-22 -153.5817731371 0.000000 0.198E-21 -153.4441779506 0.000000 0.141E-09 + 6 -153.5998147810 0.000000 0.912E-21 -153.5817731371 0.000000 0.323E-20 -153.4441779507 0.000000 0.376E-09 + 7 -153.5998147810 0.000000 0.876E-21 -153.5817731371 0.000000 0.143E-22 -153.4441779507 0.000000 0.207E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.188919 GB ] [ VIRT MEM : 7.940575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.657467 s ] [ CPU TIME: 421.819150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.188919 GB ] [ VIRT MEM : 7.940575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.658471 s ] [ CPU TIME: 421.891259 s ] <<<<< .. + +* Energy of state 1 -153.5998147810280 +* S^2 of state 1 0.1054221052757055E-26 +* Energy of state 2 -153.5817731370522 +* S^2 of state 2 0.4403915254532991E-24 +* Energy of state 3 -153.4441779506590 +* S^2 of state 3 0.2861960195766926E-09 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.963420 s ] [ CPU TIME: 440.562763 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.028013 4.120221 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.964377 s ] [ CPU TIME: 440.631416 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.965652 s ] [ CPU TIME: 440.722331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.965955 s ] [ CPU TIME: 440.744922 s ] <<<<< .. + +* Number of generators 657 + +.. >>>>> [ RES MEM : 1.189312 GB ] [ VIRT MEM : 7.940861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.966230 s ] [ CPU TIME: 440.764860 s ] <<<<< .. + +* Number of selectors 657 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5998147810280 +* PT2 Energy denominator -153.5817731370522 +* PT2 Energy denominator -153.4441779506590 + +.. >>>>> [ RES MEM : 1.194592 GB ] [ VIRT MEM : 7.953552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974534 s ] [ CPU TIME: 441.360222 s ] <<<<< .. + +* Number of generators 360 + +.. >>>>> [ RES MEM : 1.194592 GB ] [ VIRT MEM : 7.953552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974802 s ] [ CPU TIME: 441.379648 s ] <<<<< .. + +* Number of selectors 360 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 360 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504982501268387E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.203259 GB ] [ VIRT MEM : 7.969627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.023757 s ] [ CPU TIME: 444.144303 s ] <<<<< .. + + 3 -154.1889150798 0.200 1.3801650203 0.8887231251 4.3991 + 359 -154.3606498805 0.00 1.5881327068 1.2951783179 4.4581 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.224609 GB ] [ VIRT MEM : 7.985268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.461559 s ] [ CPU TIME: 757.049867 s ] <<<<< .. + +* Number of generators 365 + +.. >>>>> [ RES MEM : 1.224609 GB ] [ VIRT MEM : 7.985268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.461928 s ] [ CPU TIME: 757.075855 s ] <<<<< .. + +* Number of selectors 365 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 365 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2505018394440412E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 223 -154.2597586677 0.403E-02 1.5721731313 0.3506409774 1.0060 + 364 -154.2602870109 0.00 1.5706776001 0.3510155259 1.1638 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.225376 GB ] [ VIRT MEM : 7.986012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.649089 s ] [ CPU TIME: 838.282289 s ] <<<<< .. + +* Number of generators 262 + +.. >>>>> [ RES MEM : 1.225376 GB ] [ VIRT MEM : 7.986012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.649381 s ] [ CPU TIME: 838.303627 s ] <<<<< .. + +* Number of selectors 262 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 262 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2504278995096684E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -153.9411041462 0.122 1.4326915696 0.2077671987 1.0429 + 259 -154.0113417587 0.00 1.5336272954 0.2554799988 1.3606 +========== ================= =========== =============== =============== ================= + n_d = 2288 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 1.000000 + # Total weight 1.000000 2.028013 4.120221 + +.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.032964 s ] [ CPU TIME: 930.436773 s ] <<<<< .. + +* Number of generators 657 + +.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.033253 s ] [ CPU TIME: 930.455034 s ] <<<<< .. + +* Number of selectors 657 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.242524 + # Total weight 0.5000000 3.042020 5.119475 +* Correlation ratio 0.1281244502322663E-02 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.59981478 -153.58177314 -153.44417795 +# Excit. (au) 0.00000000 0.01804164 0.15563683 +# Excit. (eV) 0.00000000 0.49093833 4.23509552 +# PT2 -0.76083510 0.00000000 -0.67851387 0.00000000 -0.56716381 0.00000000 +# rPT2 -0.33149281 0.00000000 -0.50222508 0.00000000 -0.45175057 0.00000000 +# +# E+PT2 -154.36064988 0.00000000 -154.26028701 0.00000000 -154.01134176 0.00000000 +# E+rPT2 -153.93130759 0.00000000 -154.08399821 0.00000000 -153.89592852 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10036287 0.00000000 0.34930812 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.73101385 0.00000000 9.50516185 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 1321 + N_states = 3 + N_sop = 661 + + * State 1 + < S^2 > = 1.054221052757055E-027 + E = -153.599814781028 + Variance = 1.58813270676163 + PT norm = 1.13805901334715 + PT2 = -0.760835099444643 + rPT2 = -0.331492805384207 + E+PT2 = -154.360649880473 +/- 0.000000000000000E+000 + E+rPT2 = -153.931307586412 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 4.403915254532991E-025 + E = -153.581773137052 + Variance = 1.57067760014261 + PT norm = 0.592465632632238 + PT2 = -0.678513873798702 + rPT2 = -0.502225075001748 + E+PT2 = -154.260287010851 +/- 0.000000000000000E+000 + E+rPT2 = -154.083998212054 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.861960195766926E-010 + E = -153.444177950659 + Variance = 1.53362729536817 + PT norm = 0.505450293076826 + PT2 = -0.567163808063749 + rPT2 = -0.451750572385659 + E+PT2 = -154.011341758723 +/- 0.000000000000000E+000 + E+rPT2 = -153.895928523045 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.804164397580621E-002 0.490938330286928 + Delta E = 0.155636830369048 4.23509552316813 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100362869621747 2.73101385333724 + Delta E = 0.349308121749942 9.50516185096796 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -0.152690625641725 -4.15492517774645 + Delta E = 3.537906336759988E-002 0.962713726093730 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.225628 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.036896 s ] [ CPU TIME: 930.677586 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.000604263220 + Vee = 149.514239061033 + Vecp = 0.000000000000000E+000 + T = 153.436730814114 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.443125271768 + Vee = 149.773022006055 + Vecp = 0.000000000000000E+000 + T = 153.638510521616 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -551.309557885493 + Vee = 145.545027668620 + Vecp = 0.000000000000000E+000 + T = 152.870532659169 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.061576 s ] [ CPU TIME: 932.285744 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.064579 s ] [ CPU TIME: 932.481326 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.067337 s ] [ CPU TIME: 932.667000 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.234962 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.083952 s ] [ CPU TIME: 933.789745 s ] <<<<< .. + +* Number of unique alpha determinants 1145 +* Number of unique beta determinants 1145 + +.. >>>>> [ RES MEM : 1.236420 GB ] [ VIRT MEM : 8.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.125764 s ] [ CPU TIME: 936.705950 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 3620 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8307941257953644E-02 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.5998150249 0.000000 0.174E+02 -153.5817754531 0.000002 0.155E+00 -153.4441779909 0.000000 0.797E-01 + 2 -153.7334646018 0.000032 0.523E-02 -153.6887940651 0.000049 0.207E+00 -153.5272788449 0.000041 0.330E-01 + 3 -153.7748270104 0.000849 0.878E-02 -153.7371699473 0.000005 0.319E-03 -153.6425326756 0.000185 0.216E-01 + 4 -153.7829943795 0.000131 0.450E-03 -153.7374584454 0.000002 0.297E-04 -153.6543918270 0.000208 0.197E-02 + 5 -153.7835931226 0.000011 0.555E-04 -153.7374920345 0.000001 0.398E-05 -153.6558806526 0.001087 0.851E-03 + 6 -153.7836878265 0.000005 0.782E-05 -153.7374978192 0.000000 0.539E-06 -153.6559747508 0.000398 0.258E-02 + 7 -153.7836968994 0.000001 0.660E-06 -153.7374984777 0.000000 0.669E-07 -153.6559627444 0.000022 0.117E-03 + 8 -153.7836977338 0.000000 0.759E-07 -153.7374985756 0.000000 0.182E-07 -153.6559639424 0.000002 0.285E-05 + 9 -153.7836978350 0.000000 0.108E-07 -153.7374986088 0.000000 0.412E-08 -153.6559642941 0.000000 0.690E-07 + 10 -153.7836978483 0.000000 0.147E-08 -153.7374986153 0.000000 0.441E-09 -153.6559643509 0.000000 0.986E-08 + 11 -153.7836978505 0.000000 0.264E-09 -153.7374986159 0.000000 0.757E-10 -153.6559643615 0.000000 0.298E-08 + 12 -153.7836978509 0.000000 0.431E-10 -153.7374986160 -0.000000 0.115E-10 -153.6559643644 0.000000 0.203E-08 + 13 -153.7836978510 0.000000 0.653E-11 -153.7374986160 -0.000000 0.189E-11 -153.6559643653 0.000000 0.213E-09 + 14 -153.7836978510 0.000000 0.708E-12 -153.7374986160 -0.000000 0.266E-12 -153.6559643655 0.000000 0.432E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.246544 GB ] [ VIRT MEM : 8.001682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.467812 s ] [ CPU TIME: 960.969619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.246544 GB ] [ VIRT MEM : 8.001682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.468149 s ] [ CPU TIME: 960.994808 s ] <<<<< .. + +* Energy of state 1 -153.7836978510138 +* S^2 of state 1 0.1131827775676643E-10 +* Energy of state 2 -153.7374986160260 +* S^2 of state 2 -0.4018371605960010E-11 +* Energy of state 3 -153.6559643655232 +* S^2 of state 3 0.2156357098823684E-09 +* Saved determinants 3620 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.242524 + # Total weight 0.5000000 2.747532 1.266135 + +.. >>>>> [ RES MEM : 1.246693 GB ] [ VIRT MEM : 8.001690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.642479 s ] [ CPU TIME: 970.073837 s ] <<<<< .. + +* Number of generators 1685 + +.. >>>>> [ RES MEM : 1.246693 GB ] [ VIRT MEM : 8.001690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.642796 s ] [ CPU TIME: 970.096929 s ] <<<<< .. + +* Number of selectors 1685 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7836978510138 +* PT2 Energy denominator -153.7374986160260 +* PT2 Energy denominator -153.6559643655232 + +.. >>>>> [ RES MEM : 1.247692 GB ] [ VIRT MEM : 8.002815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.656113 s ] [ CPU TIME: 971.050124 s ] <<<<< .. + +* Number of generators 1582 + +.. >>>>> [ RES MEM : 1.247692 GB ] [ VIRT MEM : 8.002815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.656399 s ] [ CPU TIME: 971.071389 s ] <<<<< .. + +* Number of selectors 1582 +* Number of comb teeth 25 +* pt2_n_tasks_max 1 +* Number of tasks 1582 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5069390363991261E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2052527931 0.303E-03 1.2538808409 0.1573352014 5.2838 + 1240 -154.2052541563 0.00 1.2538681023 0.1573352866 5.4861 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.082901 GB ] [ VIRT MEM : 7.824375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.184326 s ] [ CPU TIME: 1352.842781 s ] <<<<< .. + +* Number of generators 1646 + +.. >>>>> [ RES MEM : 1.082901 GB ] [ VIRT MEM : 7.824375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.184664 s ] [ CPU TIME: 1352.865499 s ] <<<<< .. + +* Number of selectors 1646 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 +* Number of tasks 1646 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5069888539612293E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1436774291 0.669E-03 1.2154285270 0.1495996714 1.3895 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.083908 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.239345 s ] [ CPU TIME: 1495.874560 s ] <<<<< .. + +* Number of generators 1586 + +.. >>>>> [ RES MEM : 1.083908 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.239659 s ] [ CPU TIME: 1495.897532 s ] <<<<< .. + +* Number of selectors 1586 +* Number of comb teeth 6 +* pt2_n_tasks_max 1 +* Number of tasks 1586 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5069362454116345E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2300934163 0.169E-03 1.4777665122 0.2571198589 5.2068 + 1413 -154.2299889942 0.00 1.4773646643 0.2570846377 5.6312 +========== ================= =========== =============== =============== ================= + n_d = 6270 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 1.242524 + # Total weight 0.5000000 2.747532 1.266135 + +.. >>>>> [ RES MEM : 1.084930 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.908094 s ] [ CPU TIME: 1889.545762 s ] <<<<< .. + +* Number of generators 1685 + +.. >>>>> [ RES MEM : 1.084930 GB ] [ VIRT MEM : 7.824379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.908380 s ] [ CPU TIME: 1889.567176 s ] <<<<< .. + +* Number of selectors 1685 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.3788893 1.016147 1.863786 + # Total weight 0.3788893 1.861265 1.899203 +* Correlation ratio 0.3359883852767991 + +Summary at N_det = 3620 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.78369785 -153.73749862 -153.65596437 +# Excit. (au) 0.00000000 0.04619923 0.12773349 +# Excit. (eV) 0.00000000 1.25714571 3.47580654 +# PT2 -0.42155631 0.00000000 -0.40612733 0.00021068 -0.57402463 0.00000000 +# rPT2 -0.36424734 0.00000000 -0.35328045 0.00018327 -0.45663165 0.00000000 +# +# E+PT2 -154.20525416 0.00000000 -154.14362595 0.00021068 -154.22998899 0.00000000 +# E+rPT2 -154.14794520 0.00000000 -154.09077907 0.00018327 -154.11259601 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.06162821 0.00021068 -0.02473484 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.67698964 0.00573299 -0.67306948 0.00000000 +# ============ ============================= ============================= ============================= + + N_det = 3620 + N_states = 3 + N_sop = 1018 + + * State 1 + < S^2 > = 1.131827775676643E-011 + E = -153.783697851014 + Variance = 1.25386810231725 + PT norm = 0.396655123026156 + PT2 = -0.421556305297710 + rPT2 = -0.364247344888111 + E+PT2 = -154.205254156311 +/- 0.000000000000000E+000 + E+rPT2 = -154.147945195902 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -4.018371605960010E-012 + E = -153.737498616026 + Variance = 1.21518207789812 + PT norm = 0.386767410767883 + PT2 = -0.406127331169023 + rPT2 = -0.353280451151909 + E+PT2 = -154.143625947195 +/- 2.106833355769316E-004 + E+rPT2 = -154.090779067178 +/- 1.832683942461159E-004 + + * State 3 + < S^2 > = 2.156357098823684E-010 + E = -153.655964365523 + Variance = 1.47736466426074 + PT norm = 0.507035144397162 + PT2 = -0.574024628631479 + rPT2 = -0.456631647096415 + E+PT2 = -154.229988994155 +/- 0.000000000000000E+000 + E+rPT2 = -154.112596012620 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.619923498779599E-002 1.25714570777791 + Delta E = 0.127733485490523 3.47580653805939 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.162820911648348E-002 1.67698964256211 + Delta E = -2.473483784324526E-002 -0.673069483410982 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.716612872399196E-002 1.55557020315662 + Delta E = 3.534918328219305E-002 0.961900647238049 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.981018173949 + Vee = 149.817956681547 + Vecp = 0.000000000000000E+000 + T = 153.929544034344 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.528099563062 + Vee = 149.552639729815 + Vecp = 0.000000000000000E+000 + T = 153.788141610176 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.802022917271 + Vee = 149.850902411381 + Vecp = 0.000000000000000E+000 + T = 153.845336533322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3315 -151.73882343 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5022 -154.10686252 -2.36803909 -64.43765090 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4518 -133.84303685 17.89578658 486.96934689 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2042 +* Number of unique beta determinants 2042 + +.. >>>>> [ RES MEM : 1.084888 GB ] [ VIRT MEM : 7.823254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.000485 s ] [ CPU TIME: 1895.978205 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 8869 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1791905984282494E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.7833259288 0.000464 0.237E-01 -153.7292762036 0.003767 0.597E-01 -153.6525022286 0.005996 0.149E+00 + 2 -153.8753387920 0.000571 0.247E-01 -153.8416913706 0.000180 0.796E-02 -153.7855936584 0.000221 0.127E-01 + 3 -153.8888849480 0.000086 0.125E-02 -153.8453467562 0.000023 0.535E-03 -153.7893027821 0.000029 0.593E-03 + 4 -153.8903073148 0.000008 0.791E-04 -153.8457841958 0.000015 0.143E-04 -153.7896918199 0.000004 0.370E-04 + 5 -153.8904032184 0.000001 0.404E-05 -153.8458072034 0.000017 0.142E-05 -153.7897252137 0.000001 0.227E-05 + 6 -153.8904088528 0.000000 0.290E-06 -153.8458086041 0.000009 0.257E-05 -153.7897281675 0.000000 0.323E-06 + 7 -153.8904092594 0.000000 0.293E-07 -153.8458088276 0.000001 0.456E-06 -153.7897284893 0.000000 0.562E-07 + 8 -153.8904093081 0.000000 0.383E-08 -153.8458089582 0.000000 0.281E-07 -153.7897285368 0.000000 0.712E-08 + 9 -153.8904093146 0.000000 0.362E-09 -153.8458089830 0.000000 0.258E-08 -153.7897285426 0.000000 0.950E-09 + 10 -153.8904093151 -0.000000 0.380E-10 -153.8458089857 0.000000 0.333E-09 -153.7897285432 0.000000 0.158E-09 + 11 -153.8904093152 -0.000000 0.275E-11 -153.8458089861 0.000000 0.359E-10 -153.7897285433 0.000000 0.210E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.096657 GB ] [ VIRT MEM : 7.849129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.315157 s ] [ CPU TIME: 1918.262801 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.093536 GB ] [ VIRT MEM : 7.845158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.316070 s ] [ CPU TIME: 1918.328094 s ] <<<<< .. + +* Energy of state 1 -153.8904093151536 +* S^2 of state 1 -0.5489403666730661E-10 +* Energy of state 2 -153.8458089861284 +* S^2 of state 2 0.1059058335230513E-09 +* Energy of state 3 -153.7897285433301 +* S^2 of state 3 0.5076799250031710E-11 +* Saved determinants 8869 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3788893 1.016147 1.863786 + # Total weight 0.3804529 1.781091 1.863786 + +.. >>>>> [ RES MEM : 1.089993 GB ] [ VIRT MEM : 7.839199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.683346 s ] [ CPU TIME: 1936.377876 s ] <<<<< .. + +* Number of generators 6882 + +.. >>>>> [ RES MEM : 1.089993 GB ] [ VIRT MEM : 7.839199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.683683 s ] [ CPU TIME: 1936.401890 s ] <<<<< .. + +* Number of selectors 6882 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8904093151536 +* PT2 Energy denominator -153.8458089861284 +* PT2 Energy denominator -153.7897285433301 + +.. >>>>> [ RES MEM : 1.093021 GB ] [ VIRT MEM : 7.845295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.698286 s ] [ CPU TIME: 1937.421984 s ] <<<<< .. + +* Number of generators 6492 + +.. >>>>> [ RES MEM : 1.093021 GB ] [ VIRT MEM : 7.845295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.698598 s ] [ CPU TIME: 1937.444161 s ] <<<<< .. + +* Number of selectors 6492 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 6492 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1093951942026615 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1841592885 0.515E-03 1.0066882263 0.0927970895 5.8468 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.296696 GB ] [ VIRT MEM : 8.024834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.057276 s ] [ CPU TIME: 2380.316384 s ] <<<<< .. + +* Number of generators 6762 + +.. >>>>> [ RES MEM : 1.296696 GB ] [ VIRT MEM : 8.024834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.057593 s ] [ CPU TIME: 2380.339259 s ] <<<<< .. + +* Number of selectors 6762 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 6762 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1094150235503912 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1200738003 0.147E-02 0.9524177035 0.0854583709 3.0888 + 13 -154.1204454378 0.370E-03 0.9548574566 0.0855039663 4.1974 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.297153 GB ] [ VIRT MEM : 8.024849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.906489 s ] [ CPU TIME: 2718.844193 s ] <<<<< .. + +* Number of generators 6461 + +.. >>>>> [ RES MEM : 1.297153 GB ] [ VIRT MEM : 8.024849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.906805 s ] [ CPU TIME: 2718.867418 s ] <<<<< .. + +* Number of selectors 6461 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 6461 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1093923429772258 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1616457428 0.606E-03 1.1611853262 0.1301491294 5.9863 +========== ================= =========== =============== =============== ================= + n_d = 15361 + Using pt2-matching weight in selection + # PT2 weight 0.3788893 1.016147 1.863786 + # Total weight 0.3804529 1.781091 1.863786 + +.. >>>>> [ RES MEM : 1.295368 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.244732 s ] [ CPU TIME: 3161.035154 s ] <<<<< .. + +* Number of generators 6882 + +.. >>>>> [ RES MEM : 1.295368 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.245033 s ] [ CPU TIME: 3161.057918 s ] <<<<< .. + +* Number of selectors 6882 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.3077426 0.6570137 2.795680 + # Total weight 0.3090125 1.151605 2.795680 +* Correlation ratio 0.5194089237310477 + +Summary at N_det = 8869 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -153.89040932 -153.84580899 -153.78972854 +# Excit. (au) 0.00000000 0.04460033 0.10068077 +# Excit. (eV) 0.00000000 1.21363724 2.73966442 +# PT2 -0.29429683 0.00003546 -0.27471835 0.00036509 -0.37276368 0.00000572 +# rPT2 -0.26927054 0.00003245 -0.25307402 0.00033632 -0.32977300 0.00000506 +# +# E+PT2 -154.18470614 0.00003546 -154.12052734 0.00036509 -154.16249222 0.00000572 +# E+rPT2 -154.15967985 0.00003245 -154.09888301 0.00033632 -154.11950155 0.00000506 +# Excit. (au) 0.00000000 0.00005015 0.06417880 0.00036680 0.02221392 0.00003592 +# Excit. (eV) 0.00000000 0.00136463 1.74639483 0.00998125 0.60447188 0.00097742 +# ============ ============================= ============================= ============================= + + N_det = 8869 + N_states = 3 + N_sop = 1752 + + * State 1 + < S^2 > = -5.489403666730661E-011 + E = -153.890409315154 + Variance = 1.00879822082165 + PT norm = 0.304862367492439 + PT2 = -0.294296827400848 + rPT2 = -0.269270537390720 + E+PT2 = -154.184706142554 +/- 3.546082587935806E-005 + E+rPT2 = -154.159679852544 +/- 3.244532306101913E-005 + + * State 2 + < S^2 > = 1.059058335230513E-010 + E = -153.845808986128 + Variance = 0.955180495717581 + PT norm = 0.292447793199189 + PT2 = -0.274718354683262 + rPT2 = -0.253074019077008 + E+PT2 = -154.120527340812 +/- 3.650858879699988E-004 + E+rPT2 = -154.098883005205 +/- 3.363217324280779E-004 + + * State 3 + < S^2 > = 5.076799250031710E-012 + E = -153.789728543330 + Variance = 1.16454139367820 + PT norm = 0.361060162430322 + PT2 = -0.372763675881609 + rPT2 = -0.329773002755396 + E+PT2 = -154.162492219212 +/- 5.722415576339389E-006 + E+rPT2 = -154.119501546086 +/- 5.062451868896807E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.460032902514399E-002 1.21363724343603 + Delta E = 0.100680771823448 2.73966441624088 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.417880174272922E-002 1.74639483018527 + Delta E = 2.221392334268740E-002 0.604471879037477 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.079684733884960E-002 1.65436712747849 + Delta E = 4.017830645878462E-002 1.09330783342602 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.047287065500 + Vee = 149.688469275099 + Vecp = 0.000000000000000E+000 + T = 154.018588868202 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.645826703416 + Vee = 149.467505304890 + Vecp = 0.000000000000000E+000 + T = 153.882692805353 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.832555901667 + Vee = 149.671707915898 + Vecp = 0.000000000000000E+000 + T = 153.921299835394 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3642 -154.19294900 + -0.3315 -154.26917875 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3533 -154.11934972 0.07359928 2.00273925 + -0.5022 -154.11289198 0.15628677 4.25278130 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4566 -154.13745270 0.05549630 1.51013192 + -0.4518 -154.40338208 -0.13420333 -3.65186008 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3697 +* Number of unique beta determinants 3697 + +.. >>>>> [ RES MEM : 1.297009 GB ] [ VIRT MEM : 8.022091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.524177 s ] [ CPU TIME: 3180.993138 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 20549 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829824179410934E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.8875526290 0.001674 0.209E-01 -153.8248249669 0.012382 0.326E-01 -153.7864815009 0.002707 0.796E-01 + 2 -153.9949431113 0.000134 0.984E-02 -153.9010767609 0.000425 0.414E-02 -153.8947476856 0.000050 0.216E-02 + 3 -154.0019587637 0.000015 0.648E-03 -153.9029404425 0.000070 0.270E-03 -153.8960257443 0.000004 0.177E-03 + 4 -154.0028270932 0.000001 0.535E-04 -153.9031932407 0.000006 0.625E-05 -153.8961762654 0.000001 0.147E-04 + 5 -154.0029052600 0.000000 0.495E-05 -153.9032050820 0.000002 0.454E-06 -153.8961923528 0.000000 0.156E-05 + 6 -154.0029126505 0.000000 0.382E-06 -153.9032059331 0.000002 0.862E-07 -153.8961942405 0.000000 0.128E-06 + 7 -154.0029134123 0.000000 0.414E-07 -153.9032060439 0.000001 0.225E-06 -153.8961944541 0.000000 0.130E-07 + 8 -154.0029135054 0.000000 0.416E-08 -153.9032060482 0.000000 0.447E-07 -153.8961944780 0.000000 0.150E-08 + 9 -154.0029135145 0.000000 0.412E-09 -153.9032060595 0.000000 0.337E-08 -153.8961944806 0.000000 0.155E-09 + 10 -154.0029135154 -0.000000 0.460E-10 -153.9032060625 0.000000 0.304E-09 -153.8961944809 0.000000 0.192E-10 + 11 -154.0029135155 -0.000000 0.495E-11 -153.9032060629 -0.000000 0.284E-10 -153.8961944809 0.000000 0.225E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.340660 GB ] [ VIRT MEM : 8.371613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.436911 s ] [ CPU TIME: 3246.490014 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.329681 GB ] [ VIRT MEM : 8.357727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.438827 s ] [ CPU TIME: 3246.628469 s ] <<<<< .. + +* Energy of state 1 -154.0029135155021 +* S^2 of state 1 -0.2304461049499274E-10 +* Energy of state 2 -153.9032060628753 +* S^2 of state 2 -0.3405026871767571E-11 +* Energy of state 3 -153.8961944809359 +* S^2 of state 3 0.2220927298341663E-10 +* Saved determinants 20549 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3077426 0.6570137 2.795680 + # Total weight 0.3087830 1.157077 2.795680 + +.. >>>>> [ RES MEM : 1.320484 GB ] [ VIRT MEM : 8.348446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.280463 s ] [ CPU TIME: 3282.702645 s ] <<<<< .. + +* Number of generators 18455 + +.. >>>>> [ RES MEM : 1.320484 GB ] [ VIRT MEM : 8.348446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.280826 s ] [ CPU TIME: 3282.728892 s ] <<<<< .. + +* Number of selectors 18455 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0029135155021 +* PT2 Energy denominator -153.9032060628753 +* PT2 Energy denominator -153.8961944809359 + +.. >>>>> [ RES MEM : 1.327526 GB ] [ VIRT MEM : 8.354820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.302621 s ] [ CPU TIME: 3284.271639 s ] <<<<< .. + +* Number of generators 17523 + +.. >>>>> [ RES MEM : 1.327526 GB ] [ VIRT MEM : 8.354820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.302953 s ] [ CPU TIME: 3284.296376 s ] <<<<< .. + +* Number of selectors 17523 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 17803 +* Number of fragmented tasks 280 +* Number of threads for PT2 72 +* Memory (Gb) 0.2400625057891011 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1758883499 0.387E-03 0.6973939914 0.0460977976 6.1198 + 14 -154.1761558737 0.446E-03 0.6999942513 0.0460948840 7.6163 + 24 -154.1762829379 0.285E-03 0.7004964344 0.0461235410 9.1002 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.692352 GB ] [ VIRT MEM : 8.637978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.650307 s ] [ CPU TIME: 4009.730480 s ] <<<<< .. + +* Number of generators 17613 + +.. >>>>> [ RES MEM : 1.692352 GB ] [ VIRT MEM : 8.637978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.650661 s ] [ CPU TIME: 4009.756582 s ] <<<<< .. + +* Number of selectors 17613 +* Number of comb teeth 96 +* pt2_n_tasks_max 2 +* Number of tasks 17891 +* Number of fragmented tasks 278 +* Number of threads for PT2 72 +* Memory (Gb) 0.2400690857693553 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1150891193 0.120E-02 0.8019895194 0.0603464686 3.4670 + 6 -154.1154887172 0.527E-03 0.8044009273 0.0604062306 4.9906 + 11 -154.1157816121 0.385E-03 0.8061822921 0.0604439924 6.1421 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.693867 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.875590 s ] [ CPU TIME: 4519.934058 s ] <<<<< .. + +* Number of generators 17647 + +.. >>>>> [ RES MEM : 1.693867 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.875928 s ] [ CPU TIME: 4519.959502 s ] <<<<< .. + +* Number of selectors 17647 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 +* Number of tasks 17867 +* Number of fragmented tasks 220 +* Number of threads for PT2 72 +* Memory (Gb) 0.2400710794702172 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1430547614 0.993E-03 0.8922559366 0.0736829004 5.9508 + 22 -154.1439410447 0.327E-03 0.8966393653 0.0738645087 7.1936 +========== ================= =========== =============== =============== ================= + n_d = 35591 + Using pt2-matching weight in selection + # PT2 weight 0.3077426 0.6570137 2.795680 + # Total weight 0.3087830 1.157077 2.795680 + +.. >>>>> [ RES MEM : 1.694118 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.127538 s ] [ CPU TIME: 5101.722747 s ] <<<<< .. + +* Number of generators 18455 + +.. >>>>> [ RES MEM : 1.694118 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.127896 s ] [ CPU TIME: 5101.748535 s ] <<<<< .. + +* Number of selectors 18455 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.3154903 0.4503587 3.375000 + # Total weight 0.3165569 0.7931337 3.375000 +* Correlation ratio 0.7089382358699746 + +Summary at N_det = 20549 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.00291352 -153.90320606 -153.89619448 +# Excit. (au) 0.00000000 0.09970745 0.10671903 +# Excit. (eV) 0.00000000 2.71317904 2.90397398 +# PT2 -0.17330997 0.00025101 -0.21238419 0.00033933 -0.24779629 0.00030758 +# rPT2 -0.16567086 0.00023994 -0.20028406 0.00032000 -0.23074949 0.00028642 +# +# E+PT2 -154.17622349 0.00025101 -154.11559025 0.00033933 -154.14399077 0.00030758 +# E+rPT2 -154.16858438 0.00023994 -154.10349012 0.00032000 -154.12694397 0.00028642 +# Excit. (au) 0.00000000 0.00035498 0.06063324 0.00042208 0.03223271 0.00039700 +# Excit. (eV) 0.00000000 0.00965942 1.64991510 0.01148530 0.87709712 0.01080294 +# ============ ============================= ============================= ============================= + + N_det = 20549 + N_states = 3 + N_sop = 3516 + + * State 1 + < S^2 > = -2.304461049499274E-011 + E = -154.002913515502 + Variance = 0.700218196420206 + PT norm = 0.214732768195648 + PT2 = -0.173309971427147 + rPT2 = -0.165670861221138 + E+PT2 = -154.176223486929 +/- 2.510065822062895E-004 + E+rPT2 = -154.168584376723 +/- 2.399427817329650E-004 + + * State 2 + < S^2 > = -3.405026871767571E-012 + E = -153.903206062875 + Variance = 0.805020321896226 + PT norm = 0.245794272296595 + PT2 = -0.212384185582565 + rPT2 = -0.200284059329332 + E+PT2 = -154.115590248458 +/- 3.393295615258293E-004 + E+rPT2 = -154.103490122205 +/- 3.199969990534669E-004 + + * State 3 + < S^2 > = 2.220927298341663E-011 + E = -153.896194480936 + Variance = 0.896890666946319 + PT norm = 0.271801035217935 + PT2 = -0.247796293741585 + rPT2 = -0.230749489939202 + E+PT2 = -154.143990774677 +/- 3.075796534890215E-004 + E+rPT2 = -154.126943970875 +/- 2.864201360181905E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.970745262683067E-002 2.71317904152312 + Delta E = 0.106719034566254 2.90397397875979 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.063323847141275E-002 1.64991510169263 + Delta E = 3.223271225181565E-002 0.877097117909304 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.509425451864104E-002 1.77130557877700 + Delta E = 4.164040584819872E-002 1.13309359984038 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.178966925036 + Vee = 149.611289612791 + Vecp = 0.000000000000000E+000 + T = 154.114944189698 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.697710705749 + Vee = 149.416607185603 + Vecp = 0.000000000000000E+000 + T = 153.928077850226 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.894651526583 + Vee = 149.547626538121 + Vecp = 0.000000000000000E+000 + T = 154.001010900481 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2693 -154.18282400 + -0.3642 -154.18635224 + -0.3315 -154.26413506 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2531 -154.12096943 0.06185457 1.68314912 + -0.3533 -154.11997825 0.06637398 1.80612882 + -0.5022 -154.11531815 0.14881691 4.04951608 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3298 -154.14428668 0.03853732 1.04865433 + -0.4566 -154.14107554 0.04527670 1.23204214 + -0.4518 -154.27813309 -0.01399802 -0.38090580 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7237 +* Number of unique beta determinants 7237 + +.. >>>>> [ RES MEM : 1.698547 GB ] [ VIRT MEM : 8.635845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.388439 s ] [ CPU TIME: 5120.327150 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 46684 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8341627568006516E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -153.9836466189 0.007894 0.155E-01 -153.8866737612 0.004074 0.491E-01 -153.8588716118 0.024384 0.379E-01 + 2 -154.0593152098 0.000166 0.431E-02 -153.9829833055 0.000201 0.161E-02 -153.9502408699 0.001026 0.480E-02 + 3 -154.0634446671 0.000017 0.431E-03 -153.9845804502 0.000015 0.270E-03 -153.9529685971 0.000173 0.354E-03 + 4 -154.0639696035 0.000002 0.266E-04 -153.9847804599 0.000002 0.250E-04 -153.9533066190 0.000085 0.911E-05 + 5 -154.0640137602 0.000000 0.221E-05 -153.9848102779 0.000000 0.375E-05 -153.9533244083 0.000093 0.133E-05 + 6 -154.0640176618 0.000000 0.135E-06 -153.9848156071 0.000000 0.329E-06 -153.9533240094 0.000073 0.415E-05 + 7 -154.0640179569 0.000000 0.126E-07 -153.9848162366 0.000000 0.363E-07 -153.9533230074 0.000056 0.191E-05 + 8 -154.0640179841 0.000000 0.127E-08 -153.9848163091 0.000000 0.419E-08 -153.9533219143 0.000007 0.134E-05 + 9 -154.0640179869 0.000000 0.147E-09 -153.9848163165 0.000000 0.413E-09 -153.9533226763 0.000000 0.812E-07 + 10 -154.0640179872 -0.000000 0.121E-10 -153.9848163173 0.000000 0.356E-10 -153.9533228062 0.000000 0.588E-08 + 11 -154.0640179872 -0.000000 0.867E-12 -153.9848163174 0.000000 0.257E-11 -153.9533228173 0.000000 0.699E-09 + 12 -154.0640179872 -0.000000 0.687E-13 -153.9848163174 0.000000 0.229E-12 -153.9533228186 0.000000 0.907E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.752960 GB ] [ VIRT MEM : 8.689960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.827495 s ] [ CPU TIME: 5295.176157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 8.658215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.831718 s ] [ CPU TIME: 5295.480121 s ] <<<<< .. + +* Energy of state 1 -154.0640179872450 +* S^2 of state 1 -0.4662495466774061E-11 +* Energy of state 2 -153.9848163173679 +* S^2 of state 2 0.2313478169667192E-10 +* Energy of state 3 -153.9533228186095 +* S^2 of state 3 0.2327240948272537E-09 +* Saved determinants 46684 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3154903 0.4503587 3.375000 + # Total weight 0.3154903 0.4532927 5.314685 + +.. >>>>> [ RES MEM : 1.710068 GB ] [ VIRT MEM : 8.640484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.108818 s ] [ CPU TIME: 5346.366675 s ] <<<<< .. + +* Number of generators 44423 + +.. >>>>> [ RES MEM : 1.710068 GB ] [ VIRT MEM : 8.640484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.109217 s ] [ CPU TIME: 5346.396304 s ] <<<<< .. + +* Number of selectors 44423 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0640179872450 +* PT2 Energy denominator -153.9848163173679 +* PT2 Energy denominator -153.9533228186095 + +.. >>>>> [ RES MEM : 1.726429 GB ] [ VIRT MEM : 8.655136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.145549 s ] [ CPU TIME: 5349.004419 s ] <<<<< .. + +* Number of generators 42301 + +.. >>>>> [ RES MEM : 1.726429 GB ] [ VIRT MEM : 8.655136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.145948 s ] [ CPU TIME: 5349.033527 s ] <<<<< .. + +* Number of selectors 42301 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 47243 +* Number of fragmented tasks 3862 +* Number of threads for PT2 72 +* Memory (Gb) 0.5324779013916850 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1821841398 0.659E-03 0.5255783936 0.0285814144 5.3094 + 4 -154.1817811218 0.717E-03 0.5238592059 0.0284787773 6.4533 + 6 -154.1825680405 0.687E-03 0.5265026119 0.0287008940 8.2639 + 8 -154.1826733622 0.535E-03 0.5276921801 0.0287047299 9.4134 + 12 -154.1826005017 0.378E-03 0.5279482831 0.0286664710 11.1425 + 15 -154.1825476629 0.330E-03 0.5269609010 0.0286809895 12.3349 + 19 -154.1824296765 0.316E-03 0.5264488769 0.0286567987 14.3090 + 24 -154.1823628122 0.292E-03 0.5264781167 0.0286320540 15.6793 + 28 -154.1823035381 0.248E-03 0.5262175174 0.0286197268 17.8562 + 32 -154.1823465645 0.237E-03 0.5262218563 0.0286374993 19.8311 + 40 -154.1823310780 0.181E-03 0.5262582031 0.0286254244 21.3476 + 43 -154.1821840377 0.185E-03 0.5255156974 0.0285951225 22.8396 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.351898 GB ] [ VIRT MEM : 9.165340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.100673 s ] [ CPU TIME: 7039.400393 s ] <<<<< .. + +* Number of generators 42320 + +.. >>>>> [ RES MEM : 2.351898 GB ] [ VIRT MEM : 9.165340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.101067 s ] [ CPU TIME: 7039.428696 s ] <<<<< .. + +* Number of selectors 42320 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46402 +* Number of fragmented tasks 3053 +* Number of threads for PT2 72 +* Memory (Gb) 0.5324792653322220 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1352506682 0.666E-03 0.6299696606 0.0385020829 5.8315 + 5 -154.1358937524 0.640E-03 0.6338796313 0.0386062172 7.1824 + 7 -154.1356591999 0.778E-03 0.6317501630 0.0385986187 8.6223 + 8 -154.1356913118 0.670E-03 0.6316250891 0.0386146605 10.1875 + 14 -154.1356245792 0.462E-03 0.6323905311 0.0385579179 12.5793 + 22 -154.1357419975 0.311E-03 0.6330322799 0.0385832225 13.7136 + 24 -154.1356359219 0.312E-03 0.6327331388 0.0385505832 15.2033 + 29 -154.1358197432 0.311E-03 0.6336862858 0.0385884831 16.5404 + 32 -154.1357496897 0.292E-03 0.6334626493 0.0385695191 18.5473 + 42 -154.1357840084 0.255E-03 0.6335395308 0.0385783893 20.1758 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.457390 GB ] [ VIRT MEM : 9.275604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.560654 s ] [ CPU TIME: 8490.451407 s ] <<<<< .. + +* Number of generators 41886 + +.. >>>>> [ RES MEM : 2.457390 GB ] [ VIRT MEM : 9.275604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.561046 s ] [ CPU TIME: 8490.480870 s ] <<<<< .. + +* Number of selectors 41886 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 45664 +* Number of fragmented tasks 2866 +* Number of threads for PT2 72 +* Memory (Gb) 0.5324481100589037 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1129576774 0.288E-03 0.6583091101 0.0416748092 4.8513 + 4 -154.1127490545 0.317E-03 0.6559700383 0.0417031044 6.2896 +========== ================= =========== =============== =============== ================= + n_d = 80859 + Using pt2-matching weight in selection + # PT2 weight 0.3154903 0.4503587 3.375000 + # Total weight 0.3154903 0.4532927 5.314685 + +.. >>>>> [ RES MEM : 2.402271 GB ] [ VIRT MEM : 9.210880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.534966 s ] [ CPU TIME: 8984.369764 s ] <<<<< .. + +* Number of generators 44423 + +.. >>>>> [ RES MEM : 2.402271 GB ] [ VIRT MEM : 9.210880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.535362 s ] [ CPU TIME: 8984.398659 s ] <<<<< .. + +* Number of selectors 44423 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.2137975 0.8285732 3.375000 + # Total weight 0.2137975 0.8339713 5.314685 +* Correlation ratio 0.8018467856831736 + +Summary at N_det = 46684 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.06401799 -153.98481632 -153.95332282 +# Excit. (au) 0.00000000 0.07920167 0.11069517 +# Excit. (eV) 0.00000000 2.15518805 3.01217014 +# PT2 -0.11810141 0.00017194 -0.15096769 0.00025463 -0.15953567 0.00025581 +# rPT2 -0.11481947 0.00016716 -0.14535994 0.00024517 -0.15314539 0.00024556 +# +# E+PT2 -154.18211940 0.00017194 -154.13578401 0.00025463 -154.11285849 0.00025581 +# E+rPT2 -154.17883746 0.00016716 -154.13017626 0.00024517 -154.10646821 0.00024556 +# Excit. (au) 0.00000000 0.00024316 0.04633539 0.00030724 0.06926091 0.00030822 +# Excit. (eV) 0.00000000 0.00661672 1.26085063 0.00836056 1.88468614 0.00838712 +# ============ ============================= ============================= ============================= + + N_det = 46684 + N_states = 3 + N_sop = 7517 + + * State 1 + < S^2 > = -4.662495466774061E-012 + E = -154.064017987245 + Variance = 0.525130181840337 + PT norm = 0.169066396633176 + PT2 = -0.118101409659653 + rPT2 = -0.114819473388285 + E+PT2 = -154.182119396905 +/- 1.719398748904574E-004 + E+rPT2 = -154.178837460633 +/- 1.671618141245133E-004 + + * State 2 + < S^2 > = 2.313478169667192E-011 + E = -153.984816317368 + Variance = 0.633539530775655 + PT norm = 0.196413821526276 + PT2 = -0.150967691037703 + rPT2 = -0.145359938734532 + E+PT2 = -154.135784008406 +/- 2.546290864717865E-004 + E+rPT2 = -154.130176256102 +/- 2.451707922082821E-004 + + * State 3 + < S^2 > = 2.327240948272537E-010 + E = -153.953322818610 + Variance = 0.656828258300803 + PT norm = 0.204271476615973 + PT2 = -0.159535666411847 + rPT2 = -0.153145393662026 + E+PT2 = -154.112858485021 +/- 2.558063151333872E-004 + E+rPT2 = -154.106468212272 +/- 2.455598783233949E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.920166987707944E-002 2.15518805367914 + Delta E = 0.110695168635431 3.01217014001518 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.633538849902971E-002 1.26085063497620 + Delta E = 6.926091188323685E-002 1.88468614499344 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 4.866120453081635E-002 1.32413933753186 + Delta E = 7.236924836169578E-002 1.96926832180343 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.118077687552 + Vee = 149.477641149699 + Vecp = 0.000000000000000E+000 + T = 154.126598943563 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.999260598350 + Vee = 149.480904546927 + Vecp = 0.000000000000000E+000 + T = 154.083720127010 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.726858477352 + Vee = 149.362989828386 + Vecp = 0.000000000000000E+000 + T = 153.960726223312 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1657 -154.20198833 + -0.2693 -154.19073810 + -0.3642 -154.19053314 + -0.3315 -154.24598555 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2003 -154.20080269 0.00118564 0.03226284 + -0.2531 -154.16909249 0.02164561 0.58900722 + -0.3533 -154.14637637 0.04415677 1.20156738 + -0.5022 -154.13305940 0.11292615 3.07287825 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2307 -154.06606096 0.13592736 3.69877344 + -0.3298 -154.10168225 0.08905584 2.42333384 + -0.4566 -154.11510525 0.07542789 2.05249822 + -0.4518 -154.19805728 0.04792828 1.30419542 + =========== =================== =================== =================== + +* Number of unique beta determinants 16820 +* Number of unique alpha determinants 16820 + +.. >>>>> [ RES MEM : 2.412689 GB ] [ VIRT MEM : 9.212223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.385632 s ] [ CPU TIME: 9044.962389 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 114647 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2018587030470371 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0452139340 0.006999 0.831E-02 -153.9613602801 0.008393 0.164E-01 -153.8819308595 0.035167 0.513E-01 + 2 -154.0715101402 0.000210 0.720E-03 -154.0119132047 0.002074 0.547E-02 -154.0043046941 0.000257 0.181E-02 + 3 -154.0722929844 0.000021 0.109E-03 -154.0172071263 0.000271 0.807E-03 -154.0054819598 0.000040 0.182E-03 + 4 -154.0723958907 0.000002 0.357E-05 -154.0179904636 0.000044 0.321E-04 -154.0056753747 0.000003 0.672E-05 + 5 -154.0724034076 0.000000 0.311E-06 -154.0180596321 0.000016 0.293E-05 -154.0056873118 0.000000 0.931E-06 + 6 -154.0724039751 0.000000 0.240E-07 -154.0180658618 0.000017 0.378E-06 -154.0056886275 0.000000 0.771E-07 + 7 -154.0724040244 0.000000 0.233E-08 -154.0180663898 0.000014 0.824E-06 -154.0056887720 0.000000 0.691E-08 + 8 -154.0724040291 0.000000 0.226E-09 -154.0180663230 0.000011 0.390E-06 -154.0056887862 0.000000 0.786E-09 + 9 -154.0724040295 0.000000 0.205E-10 -154.0180661602 0.000003 0.370E-06 -154.0056887877 0.000000 0.116E-09 + 10 -154.0724040296 -0.000000 0.206E-11 -154.0180662068 0.000000 0.384E-07 -154.0056887879 0.000000 0.126E-10 + 11 -154.0724040296 -0.000000 0.234E-12 -154.0180662499 0.000000 0.427E-08 -154.0056887879 0.000000 0.143E-11 + 12 -154.0724040296 -0.000000 0.276E-13 -154.0180662576 0.000000 0.513E-09 -154.0056887879 0.000000 0.191E-12 + 13 -154.0724040296 -0.000000 0.273E-14 -154.0180662587 0.000000 0.663E-10 -154.0056887879 0.000000 0.235E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.525120 GB ] [ VIRT MEM : 9.331589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.884300 s ] [ CPU TIME: 9643.969067 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.453415 GB ] [ VIRT MEM : 9.254433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.894010 s ] [ CPU TIME: 9644.667573 s ] <<<<< .. + +* Energy of state 1 -154.0724040295903 +* S^2 of state 1 -0.2246124139137189E-11 +* Energy of state 2 -154.0180662586640 +* S^2 of state 2 0.1418291577488898E-09 +* Energy of state 3 -154.0056887879303 +* S^2 of state 3 0.2178836348263932E-10 +* Saved determinants 114647 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2137975 0.8285732 3.375000 + # Total weight 0.2137975 1.068220 3.417256 + +.. >>>>> [ RES MEM : 2.406837 GB ] [ VIRT MEM : 9.203159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.229483 s ] [ CPU TIME: 9705.076880 s ] <<<<< .. + +* Number of generators 111367 + +.. >>>>> [ RES MEM : 2.406837 GB ] [ VIRT MEM : 9.203159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.230077 s ] [ CPU TIME: 9705.120170 s ] <<<<< .. + +* Number of selectors 111367 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.0724040295903 +* PT2 Energy denominator -154.0180662586640 +* PT2 Energy denominator -154.0056887879303 + +.. >>>>> [ RES MEM : 2.446003 GB ] [ VIRT MEM : 9.239403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.332788 s ] [ CPU TIME: 9712.495922 s ] <<<<< .. + +* Number of generators 100371 + +.. >>>>> [ RES MEM : 2.446003 GB ] [ VIRT MEM : 9.239403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.333309 s ] [ CPU TIME: 9712.534326 s ] <<<<< .. + +* Number of selectors 100371 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 112013 +* Number of fragmented tasks 4333 +* Number of threads for PT2 72 +* Memory (Gb) 1.292362008877099 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1871835076 0.150E-02 0.5153366182 0.0274886538 8.5354 + 4 -154.1865553571 0.109E-02 0.5130123876 0.0273167327 10.4363 + 6 -154.1868705961 0.724E-03 0.5125781117 0.0274699892 12.9421 + 9 -154.1869744980 0.515E-03 0.5130425375 0.0274924051 14.7397 + 11 -154.1870404599 0.391E-03 0.5128544650 0.0275282289 15.8701 + 14 -154.1871942964 0.276E-03 0.5148322698 0.0275164146 17.1673 + 17 -154.1872314997 0.250E-03 0.5147120188 0.0275396782 18.1994 + 19 -154.1872153152 0.223E-03 0.5147464185 0.0275308340 19.6841 + 20 -154.1870665264 0.254E-03 0.5141321790 0.0274923840 20.9291 + 24 -154.1871814747 0.203E-03 0.5146493304 0.0275164446 22.0126 + 27 -154.1871947787 0.212E-03 0.5148690783 0.0275151983 24.4125 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.843830 GB ] [ VIRT MEM : 9.331749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.342949 s ] [ CPU TIME: 11466.139402 s ] <<<<< .. + +* Number of generators 108995 + +.. >>>>> [ RES MEM : 2.843830 GB ] [ VIRT MEM : 9.331749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.343488 s ] [ CPU TIME: 11466.177740 s ] <<<<< .. + +* Number of selectors 108995 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 121847 +* Number of fragmented tasks 4978 +* Number of threads for PT2 72 +* Memory (Gb) 1.292981094308197 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1138372144 0.146E-02 0.4452185823 0.0220741811 10.2252 + 5 -154.1134951547 0.865E-03 0.4434921571 0.0220164945 14.7462 + 8 -154.1134376222 0.622E-03 0.4427585480 0.0220292386 16.3763 + 9 -154.1135957481 0.565E-03 0.4438255066 0.0220505828 17.5762 + 12 -154.1139384056 0.425E-03 0.4455002511 0.0221222154 18.8522 + 14 -154.1141806706 0.435E-03 0.4470200811 0.0221609398 20.1563 + 18 -154.1142057800 0.405E-03 0.4470984370 0.0221669689 22.7252 + 20 -154.1142541788 0.372E-03 0.4472685251 0.0221804308 24.2263 + 22 -154.1140932920 0.351E-03 0.4461952210 0.0221603854 25.6912 + 25 -154.1140197896 0.321E-03 0.4459427003 0.0221388667 26.8917 + 28 -154.1140720375 0.290E-03 0.4463029872 0.0221460298 28.7747 + 30 -154.1140534937 0.267E-03 0.4461040534 0.0221474180 30.5243 + 33 -154.1140397891 0.235E-03 0.4460403767 0.0221425316 33.4748 + 39 -154.1140909007 0.199E-03 0.4464344164 0.0221459919 35.5976 + 43 -154.1141601774 0.196E-03 0.4467760060 0.0221629503 38.0296 + 48 -154.1141963012 0.178E-03 0.4470753584 0.0221663433 39.6435 + 54 -154.1140671296 0.159E-03 0.4462217232 0.0221467608 41.7030 + 61 -154.1140218187 0.136E-03 0.4458124838 0.0221433438 42.8358 + 67 -154.1139780227 0.130E-03 0.4455117665 0.0221376343 44.2102 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.393856 GB ] [ VIRT MEM : 9.843468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.144371 s ] [ CPU TIME: 14646.477704 s ] <<<<< .. + +* Number of generators 100901 + +.. >>>>> [ RES MEM : 3.393856 GB ] [ VIRT MEM : 9.843468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.144901 s ] [ CPU TIME: 14646.516371 s ] <<<<< .. + +* Number of selectors 100901 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 111713 +* Number of fragmented tasks 4106 +* Number of threads for PT2 72 +* Memory (Gb) 1.292400055639446 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1310435500 0.133E-02 0.5462267320 0.0308849200 9.2954 + 5 -154.1306275152 0.115E-02 0.5456742149 0.0307405526 10.7543 + 6 -154.1305716212 0.875E-03 0.5464356300 0.0306785713 12.1678 + 8 -154.1307793738 0.734E-03 0.5469308183 0.0307395051 14.1497 + 9 -154.1309900852 0.688E-03 0.5477573080 0.0307893743 16.6746 + 14 -154.1315735059 0.465E-03 0.5499116374 0.0309443526 18.2023 + 18 -154.1317753214 0.440E-03 0.5511391511 0.0309736493 19.3874 + 19 -154.1317534468 0.416E-03 0.5510380830 0.0309702433 21.9124 + 23 -154.1314270202 0.349E-03 0.5495093828 0.0308990886 23.0433 + 29 -154.1314265934 0.297E-03 0.5497519177 0.0308905488 25.4722 + 31 -154.1314861552 0.275E-03 0.5501260204 0.0308987151 26.6673 + 35 -154.1316237982 0.294E-03 0.5509953003 0.0309192377 27.9324 + 38 -154.1315990302 0.262E-03 0.5508611514 0.0309149844 28.9594 + 41 -154.1315933901 0.236E-03 0.5509062487 0.0309101363 30.1023 + 43 -154.1316507733 0.241E-03 0.5512396766 0.0309194509 31.1763 + 45 -154.1316853772 0.235E-03 0.5513497363 0.0309289364 34.1535 +========== ================= =========== =============== =============== ================= + n_d = 198574 + Using pt2-matching weight in selection + # PT2 weight 0.2137975 0.8285732 3.375000 + # Total weight 0.2137975 1.068220 3.417256 + +.. >>>>> [ RES MEM : 3.365612 GB ] [ VIRT MEM : 9.811543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.209120 s ] [ CPU TIME: 17133.471852 s ] <<<<< .. + +* Number of generators 111367 + +.. >>>>> [ RES MEM : 3.365612 GB ] [ VIRT MEM : 9.811543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.209683 s ] [ CPU TIME: 17133.512435 s ] <<<<< .. + +* Number of selectors 111367 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 0.2885373 0.7296887 3.375000 + # Total weight 0.2885373 0.9407357 3.417256 +* Correlation ratio 0.8089433084071224 + +Summary at N_det = 114647 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.07240403 -154.01806626 -154.00568879 +# Excit. (au) 0.00000000 0.05433777 0.06671524 +# Excit. (eV) 0.00000000 1.47860664 1.81541490 +# PT2 -0.11479075 0.00021158 -0.09591176 0.00012954 -0.12585091 0.00020628 +# rPT2 -0.11171684 0.00020591 -0.09383449 0.00012674 -0.12207888 0.00020010 +# +# E+PT2 -154.18719478 0.00021158 -154.11397802 0.00012954 -154.13153970 0.00020628 +# E+rPT2 -154.18412087 0.00020591 -154.11190075 0.00012674 -154.12776766 0.00020010 +# Excit. (au) 0.00000000 0.00029921 0.07321676 0.00024808 0.05565508 0.00029549 +# Excit. (eV) 0.00000000 0.00814200 1.99233019 0.00675069 1.51445249 0.00804083 +# ============ ============================= ============================= ============================= + + N_det = 114647 + N_states = 3 + N_sop = 13518 + + * State 1 + < S^2 > = -2.246124139137189E-012 + E = -154.072404029590 + Variance = 0.514869078299118 + PT norm = 0.165877057910236 + PT2 = -0.114790749098934 + rPT2 = -0.111716838139501 + E+PT2 = -154.187194778689 +/- 2.115753338227654E-004 + E+rPT2 = -154.184120867730 +/- 2.059096879193404E-004 + + * State 2 + < S^2 > = 1.418291577488898E-010 + E = -154.018066258664 + Variance = 0.445511766495591 + PT norm = 0.148787211362434 + PT2 = -9.591176398837375E-002 + rPT2 = -9.383449035935477E-002 + E+PT2 = -154.113978022652 +/- 1.295418155461040E-004 + E+rPT2 = -154.111900749023 +/- 1.267361764242776E-004 + + * State 3 + < S^2 > = 2.178836348263932E-011 + E = -154.005688787930 + Variance = 0.550585870990444 + PT norm = 0.175779184366511 + PT2 = -0.125850909426995 + rPT2 = -0.122078877017439 + E+PT2 = -154.131539697357 +/- 2.062841306009797E-004 + E+rPT2 = -154.127767664948 +/- 2.001013351826013E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.433777092630976E-002 1.47860663728035 + Delta E = 6.671524166006293E-002 1.81541490283269 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.321675603686995E-002 1.99233018930915 + Delta E = 5.565508133200220E-002 1.51445249322937 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.222011870646838E-002 1.96521029560406 + Delta E = 5.635320278213385E-002 1.53344935291271 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.150332457804 + Vee = 149.492261711068 + Vecp = 0.000000000000000E+000 + T = 154.135847110101 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.806880966377 + Vee = 149.303567025902 + Vecp = 0.000000000000000E+000 + T = 154.035428074767 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.958638245267 + Vee = 149.420670224784 + Vecp = 0.000000000000000E+000 + T = 154.082459625509 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1148 -154.37436093 + -0.1657 -154.20985060 + -0.2693 -154.19600765 + -0.3642 -154.19454154 + -0.3315 -154.24354382 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1454 -154.07861869 0.29574224 8.04755944 + -0.2003 -154.12741785 0.08243275 2.24311018 + -0.2531 -154.13279314 0.06321451 1.72015510 + -0.3533 -154.13156802 0.06297352 1.71359739 + -0.5022 -154.12707413 0.11646969 3.16930296 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1531 -154.21146592 0.16289501 4.43260081 + -0.2307 -154.11287605 0.09697456 2.63881308 + -0.3298 -154.11877785 0.07722980 2.10153064 + -0.4566 -154.12324826 0.07129328 1.93998968 + -0.4518 -154.18360808 0.05993574 1.63093527 + =========== =================== =================== =================== + +* Number of unique beta determinants 34339 +* Number of unique alpha determinants 34339 + +.. >>>>> [ RES MEM : 3.435490 GB ] [ VIRT MEM : 9.867859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.463844 s ] [ CPU TIME: 17294.470526 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 272223 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4625903666019440 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0432914312 0.012264 0.204E-01 -153.9804389120 0.009810 0.231E-01 -153.9480900539 0.037547 0.299E-01 + 2 -154.1047405093 0.000591 0.942E-03 -154.0486179458 0.000483 0.177E-02 -154.0206765190 0.002140 0.349E-02 + 3 -154.1070719356 0.000044 0.116E-03 -154.0519579684 0.000035 0.291E-03 -154.0238314332 0.000331 0.571E-03 + 4 -154.1072592947 0.000006 0.177E-04 -154.0525631407 0.000006 0.894E-04 -154.0243568995 0.000054 0.239E-04 + 5 -154.1072833999 0.000001 0.257E-05 -154.0527354594 0.000002 0.184E-04 -154.0244054073 0.000018 0.232E-05 + 6 -154.1072869421 0.000000 0.284E-06 -154.0527626298 0.000000 0.149E-05 -154.0244103231 0.000015 0.380E-06 + 7 -154.1072875214 0.000000 0.313E-07 -154.0527657446 0.000000 0.187E-06 -154.0244108346 0.000016 0.254E-06 + 8 -154.1072876019 0.000000 0.373E-08 -154.0527661793 0.000000 0.338E-07 -154.0244105847 0.000009 0.950E-06 + 9 -154.1072876121 0.000000 0.516E-09 -154.0527662541 0.000000 0.498E-08 -154.0244103306 0.000001 0.120E-06 + 10 -154.1072876135 0.000000 0.712E-10 -154.0527662669 0.000000 0.708E-09 -154.0244104765 0.000000 0.146E-07 + 11 -154.1072876137 0.000000 0.971E-11 -154.0527662685 0.000000 0.806E-10 -154.0244105043 0.000000 0.175E-08 + 12 -154.1072876137 0.000000 0.121E-11 -154.0527662687 -0.000000 0.975E-11 -154.0244105080 0.000000 0.275E-09 + 13 -154.1072876137 0.000000 0.142E-12 -154.0527662687 -0.000000 0.133E-11 -154.0244105086 0.000000 0.412E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.589722 GB ] [ VIRT MEM : 10.036057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.160927 s ] [ CPU TIME: 19005.190729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.419476 GB ] [ VIRT MEM : 9.852943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.195007 s ] [ CPU TIME: 19007.639210 s ] <<<<< .. + +* Energy of state 1 -154.1072876137353 +* S^2 of state 1 0.1178985201707520E-10 +* Energy of state 2 -154.0527662687007 +* S^2 of state 2 -0.5633116231885283E-11 +* Energy of state 3 -154.0244105086128 +* S^2 of state 3 0.1377736770773525E-09 +* Saved determinants 272223 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2885373 0.7296887 3.375000 + # Total weight 0.2885373 0.7621294 3.497569 + +.. >>>>> [ RES MEM : 3.262047 GB ] [ VIRT MEM : 9.689346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.503353 s ] [ CPU TIME: 19102.033324 s ] <<<<< .. + +* Number of generators 268370 + +.. >>>>> [ RES MEM : 3.262047 GB ] [ VIRT MEM : 9.689346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.504310 s ] [ CPU TIME: 19102.101591 s ] <<<<< .. + +* Number of selectors 268370 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* PT2 Energy denominator -154.1072876137353 +* PT2 Energy denominator -154.0527662687007 +* PT2 Energy denominator -154.0244105086128 + +.. >>>>> [ RES MEM : 3.402008 GB ] [ VIRT MEM : 9.833424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.778027 s ] [ CPU TIME: 19121.486707 s ] <<<<< .. + +* Number of generators 254407 + +.. >>>>> [ RES MEM : 3.402008 GB ] [ VIRT MEM : 9.833424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.778923 s ] [ CPU TIME: 19121.550784 s ] <<<<< .. + +* Number of selectors 254407 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* Number of tasks 285688 +* Number of fragmented tasks 5778 +* Number of threads for PT2 72 +* Memory (Gb) 3.055631961263716 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1925171742 0.235E-02 0.4130095328 0.0188220402 18.5556 + 4 -154.1915520381 0.192E-02 0.4082888092 0.0186153308 23.2626 + 5 -154.1913575426 0.147E-02 0.4073437285 0.0185754782 24.8566 + 7 -154.1902307751 0.128E-02 0.4018758539 0.0183370297 30.4106 + 9 -154.1901816375 0.990E-03 0.4020020568 0.0182975992 32.9246 + 12 -154.1899783779 0.767E-03 0.4013875440 0.0182356880 35.2596 + 17 -154.1901053385 0.625E-03 0.4020142096 0.0182670961 39.5776 + 19 -154.1902029407 0.529E-03 0.4028182541 0.0182791801 42.7336 + 22 -154.1903703868 0.505E-03 0.4039886842 0.0183045299 44.8717 + 26 -154.1903661132 0.431E-03 0.4039604713 0.0183049288 47.3596 + 28 -154.1904322154 0.379E-03 0.4044382517 0.0183141758 50.4712 + 30 -154.1904159979 0.343E-03 0.4042402028 0.0183131491 55.5849 + 33 -154.1903943916 0.320E-03 0.4038804486 0.0183200794 56.6796 + 36 -154.1903776710 0.292E-03 0.4038688399 0.0183149703 59.5737 + 40 -154.1904088617 0.274E-03 0.4040823854 0.0183160356 61.1486 + 42 -154.1903488133 0.257E-03 0.4036486300 0.0183090760 63.1487 + 43 -154.1903264478 0.252E-03 0.4035082785 0.0183057366 64.9756 + 47 -154.1903319678 0.227E-03 0.4032825330 0.0183161386 66.5436 + 51 -154.1903676877 0.193E-03 0.4032546527 0.0183309908 69.2787 + 56 -154.1903731294 0.180E-03 0.4034032943 0.0183276604 70.6104 + 60 -154.1903867620 0.168E-03 0.4033730358 0.0183345237 74.2376 + 68 -154.1903389801 0.136E-03 0.4032187337 0.0183208563 75.8979 + 69 -154.1903473064 0.134E-03 0.4032986087 0.0183213693 77.8876 + 74 -154.1902677613 0.124E-03 0.4029433968 0.0183043515 79.3546 + 78 -154.1903256594 0.114E-03 0.4033848808 0.0183109350 82.1514 + 82 -154.1903257466 0.108E-03 0.4035000146 0.0183065190 83.1548 + 84 -154.1903077800 0.106E-03 0.4033509591 0.0183052461 85.0255 + 91 -154.1904026222 0.102E-03 0.4039276051 0.0183211491 89.2447 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.120850 GB ] [ VIRT MEM : 10.306740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.563167 s ] [ CPU TIME: 25544.075015 s ] <<<<< .. + +* Number of generators 254815 + +.. >>>>> [ RES MEM : 4.120850 GB ] [ VIRT MEM : 10.306740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.564082 s ] [ CPU TIME: 25544.141456 s ] <<<<< .. + +* Number of selectors 254815 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* Number of tasks 290897 +* Number of fragmented tasks 6826 +* Number of threads for PT2 72 +* Memory (Gb) 3.055661250092089 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1330615141 0.144E-02 0.3939987188 0.0174465269 19.9146 + 5 -154.1324269629 0.877E-03 0.3921957410 0.0172692548 24.3224 + 7 -154.1323310416 0.584E-03 0.3908435466 0.0172765530 28.6671 + 9 -154.1327649888 0.551E-03 0.3926825159 0.0173828236 32.6388 + 12 -154.1324013910 0.463E-03 0.3912421665 0.0172951651 35.2141 + 13 -154.1323434833 0.436E-03 0.3910393358 0.0172778735 36.6315 + 15 -154.1325892019 0.460E-03 0.3921226740 0.0173337097 37.8677 + 18 -154.1329054168 0.407E-03 0.3938996728 0.0173885550 39.9925 + 20 -154.1329133402 0.354E-03 0.3938832446 0.0173927476 44.8493 + 25 -154.1329313416 0.303E-03 0.3942024362 0.0173913359 47.3793 + 27 -154.1330747452 0.299E-03 0.3948412205 0.0174238167 51.9672 + 29 -154.1332064305 0.283E-03 0.3957611426 0.0174408802 53.8774 + 30 -154.1332378286 0.275E-03 0.3960298435 0.0174438615 55.4598 + 32 -154.1332049598 0.258E-03 0.3957978100 0.0174378837 56.4803 + 36 -154.1331165172 0.239E-03 0.3953335499 0.0174215094 59.6324 + 37 -154.1330681333 0.226E-03 0.3950709254 0.0174133458 60.9583 + 42 -154.1331885625 0.204E-03 0.3955883332 0.0174424836 65.6183 + 48 -154.1331066038 0.233E-03 0.3949772137 0.0174337439 67.1235 + 51 -154.1331851733 0.216E-03 0.3954921757 0.0174460320 69.2973 + 52 -154.1331726367 0.212E-03 0.3953652842 0.0174458638 70.6903 + 55 -154.1331599226 0.207E-03 0.3953271487 0.0174434429 77.3477 + 69 -154.1332102292 0.181E-03 0.3954486992 0.0174583230 78.6433 + 74 -154.1331692875 0.181E-03 0.3951315415 0.0174541566 81.1923 + 77 -154.1331277125 0.169E-03 0.3947915639 0.0174502827 83.2688 + 84 -154.1331533835 0.153E-03 0.3950021125 0.0174522574 86.5191 + 85 -154.1331399559 0.152E-03 0.3949334414 0.0174494662 87.5683 + 92 -154.1331708191 0.151E-03 0.3950280596 0.0174572408 89.7254 + 101 -154.1331957758 0.138E-03 0.3951165394 0.0174635237 91.1590 + 103 -154.1332036157 0.140E-03 0.3951565173 0.0174655598 92.1879 + 104 -154.1332222466 0.140E-03 0.3952464086 0.0174695170 93.6840 + 107 -154.1332438973 0.138E-03 0.3953709091 0.0174733181 96.3157 + 113 -154.1332539788 0.134E-03 0.3954155732 0.0174754818 97.7321 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.499142 GB ] [ VIRT MEM : 10.506004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.521924 s ] [ CPU TIME: 32645.747282 s ] <<<<< .. + +* Number of generators 245782 + +.. >>>>> [ RES MEM : 4.499142 GB ] [ VIRT MEM : 10.506004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.532815 s ] [ CPU TIME: 32646.519549 s ] <<<<< .. + +* Number of selectors 245782 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 274234 +* Number of fragmented tasks 5293 +* Number of threads for PT2 72 +* Memory (Gb) 3.054972764626145 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1147667730 0.995E-03 0.4264833281 0.0204432480 22.3937 + 6 -154.1149795807 0.867E-03 0.4285055786 0.0204640294 24.0414 + 7 -154.1146710772 0.775E-03 0.4270078266 0.0204006543 25.4824 + 8 -154.1149241120 0.717E-03 0.4288779409 0.0204355724 27.0194 + 9 -154.1146041267 0.709E-03 0.4274067058 0.0203646727 31.0568 + 10 -154.1144289556 0.659E-03 0.4266583751 0.0203219982 34.2474 + 15 -154.1148788711 0.402E-03 0.4294931646 0.0203920961 35.5394 + 17 -154.1148231721 0.373E-03 0.4290960276 0.0203848834 38.7834 + 20 -154.1147778450 0.324E-03 0.4288682092 0.0203770895 40.0104 + 22 -154.1146477354 0.319E-03 0.4278437707 0.0203652840 41.9884 + 24 -154.1146134460 0.294E-03 0.4276732128 0.0203604013 43.4202 + 27 -154.1145502236 0.264E-03 0.4275345233 0.0203412034 45.4024 + 28 -154.1145966259 0.254E-03 0.4277838497 0.0203505133 47.0346 + 29 -154.1146069003 0.245E-03 0.4277358978 0.0203553754 49.8534 + 30 -154.1146389658 0.246E-03 0.4278466366 0.0203636673 51.3794 + 32 -154.1146744578 0.233E-03 0.4281088822 0.0203678873 53.2024 + 35 -154.1147465649 0.218E-03 0.4284496205 0.0203839111 55.0364 + 37 -154.1147134968 0.210E-03 0.4283042390 0.0203761882 57.6934 + 44 -154.1146966792 0.177E-03 0.4281425716 0.0203737328 61.8814 + 48 -154.1147229003 0.160E-03 0.4282638614 0.0203798247 63.5924 + 52 -154.1147106176 0.148E-03 0.4281817963 0.0203785936 64.7204 + 56 -154.1146694688 0.147E-03 0.4278082150 0.0203769129 66.7093 + 58 -154.1147007881 0.145E-03 0.4279428704 0.0203838163 69.0078 + 63 -154.1146829230 0.137E-03 0.4277911397 0.0203825483 70.0260 + 69 -154.1146528606 0.137E-03 0.4276172300 0.0203770395 71.9893 +========== ================= =========== =============== =============== ================= + n_d = 471504 + Using pt2-matching weight in selection + # PT2 weight 0.2885373 0.7296887 3.375000 + # Total weight 0.2885373 0.7621294 3.497569 + +.. >>>>> [ RES MEM : 4.013950 GB ] [ VIRT MEM : 9.889908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.402618 s ] [ CPU TIME: 37878.621723 s ] <<<<< .. + +* Number of generators 268370 + +.. >>>>> [ RES MEM : 4.013950 GB ] [ VIRT MEM : 9.889908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.403521 s ] [ CPU TIME: 37878.687361 s ] <<<<< .. + +* Number of selectors 268370 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 + Using pt2-matching weight in selection + # PT2 weight 0.5250531 0.5871131 2.915770 + # Total weight 0.5250531 0.6132151 3.021662 +* Correlation ratio 0.8615252520489866 + +Summary at N_det = 272223 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.10728761 -154.05276627 -154.02441051 +# Excit. (au) 0.00000000 0.05452135 0.08287711 +# Excit. (eV) 0.00000000 1.48360195 2.25520178 +# PT2 -0.08313146 0.00009759 -0.08052713 0.00012847 -0.09026805 0.00012475 +# rPT2 -0.08163552 0.00009583 -0.07914333 0.00012626 -0.08846504 0.00012226 +# +# E+PT2 -154.19041908 0.00009759 -154.13329339 0.00012847 -154.11467855 0.00012475 +# E+rPT2 -154.18892313 0.00009583 -154.13190959 0.00012626 -154.11287555 0.00012226 +# Excit. (au) 0.00000000 0.00013801 0.05712568 0.00016133 0.07574052 0.00015839 +# Excit. (eV) 0.00000000 0.00375539 1.55446964 0.00438997 2.06100543 0.00430990 +# ============ ============================= ============================= ============================= + + N_det = 272223 + N_states = 3 + N_sop = 32537 + + * State 1 + < S^2 > = 1.178985201707520E-011 + E = -154.107287613735 + Variance = 0.404013631421383 + PT norm = 0.135368668579128 + PT2 = -8.313146397496227E-002 + rPT2 = -8.163551949478971E-002 + E+PT2 = -154.190419077710 +/- 9.758630764196690E-005 + E+rPT2 = -154.188923133230 +/- 9.583024933050268E-005 + + * State 2 + < S^2 > = -5.633116231885283E-012 + E = -154.052766268701 + Variance = 0.395593200839092 + PT norm = 0.132229839348759 + PT2 = -8.052712528355933E-002 + rPT2 = -7.914332557185236E-002 + E+PT2 = -154.133293393984 +/- 1.284667092407898E-004 + E+rPT2 = -154.131909594273 +/- 1.262591028648592E-004 + + * State 3 + < S^2 > = 1.377736770773525E-010 + E = -154.024410508613 + Variance = 0.427756099203231 + PT norm = 0.142761911424034 + PT2 = -9.026804552337001E-002 + rPT2 = -8.846504272944042E-002 + E+PT2 = -154.114678554136 +/- 1.247515516500278E-004 + E+rPT2 = -154.112875551342 +/- 1.222597795631510E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.452134503454431E-002 1.48360194515259 + Delta E = 8.287710512246349E-002 2.25520177997073 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.712568372594724E-002 1.55446963827266 + Delta E = 7.574052357405575E-002 2.06100542879397 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.701353895747729E-002 1.55141802249658 + Delta E = 7.604758188782057E-002 2.06936091436184 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.152617789739 + Vee = 149.432010735095 + Vecp = 0.000000000000000E+000 + T = 154.163499833864 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.955264710435 + Vee = 149.319655655816 + Vecp = 0.000000000000000E+000 + T = 154.133023178874 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.803040907974 + Vee = 149.289699990463 + Vecp = 0.000000000000000E+000 + T = 154.039110801853 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1117 -154.20195565 + -0.1148 -154.20921399 + -0.1657 -154.20908721 + -0.2693 -154.19887339 + -0.3642 -154.19694730 + -0.3315 -154.23746725 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0938 -154.23970000 -0.03774434 -1.02707623 + -0.1454 -154.11686794 0.09234605 2.51286493 + -0.2003 -154.13820659 0.07088063 1.92876082 + -0.2531 -154.13952731 0.05934608 1.61488977 + -0.3533 -154.13677484 0.06017246 1.63737679 + -0.5022 -154.13192484 0.10554242 2.87195656 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1221 -154.07368242 0.12827324 3.49049391 + -0.1531 -154.12681678 0.08239721 2.24214314 + -0.2307 -154.10871156 0.10037565 2.73136161 + -0.3298 -154.11438265 0.08449074 2.29911091 + -0.4566 -154.11888010 0.07806721 2.12431771 + -0.4518 -154.16517427 0.07229298 1.96719294 + =========== =================== =================== =================== + +* Number of unique beta determinants 74086 +* Number of unique alpha determinants 74086 + +.. >>>>> [ RES MEM : 4.202805 GB ] [ VIRT MEM : 10.059006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.805483 s ] [ CPU TIME: 38326.800412 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 676333 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.115941207855940 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0707554308 0.014482 0.151E-01 -154.0159718382 0.015642 0.157E-01 -153.9459032279 0.039122 0.361E-01 + 2 -154.1109954936 0.000776 0.877E-03 -154.0552618197 0.000935 0.123E-02 -154.0348283522 0.002493 0.258E-02 + 3 -154.1127328632 0.000084 0.217E-03 -154.0570880021 0.000139 0.351E-03 -154.0390801262 0.000331 0.694E-03 + 4 -154.1129355010 0.000016 0.185E-04 -154.0573656699 0.000027 0.256E-04 -154.0396573067 0.000101 0.495E-04 + 5 -154.1129686724 0.000002 0.206E-05 -154.0574091084 0.000005 0.522E-05 -154.0397424493 0.000052 0.500E-05 + 6 -154.1129729563 0.000000 0.277E-06 -154.0574175428 0.000001 0.730E-06 -154.0397530482 0.000051 0.109E-05 + 7 -154.1129735682 0.000000 0.416E-07 -154.0574191289 0.000000 0.123E-06 -154.0397534638 0.000035 0.279E-05 + 8 -154.1129736658 0.000000 0.719E-08 -154.0574193621 0.000000 0.206E-07 -154.0397527430 0.000012 0.919E-06 + 9 -154.1129736828 0.000000 0.122E-08 -154.0574193990 0.000000 0.323E-08 -154.0397529003 0.000001 0.216E-06 + 10 -154.1129736860 0.000000 0.229E-09 -154.0574194061 0.000000 0.707E-09 -154.0397531244 0.000000 0.274E-07 + 11 -154.1129736866 0.000000 0.350E-10 -154.0574194074 0.000000 0.916E-10 -154.0397531707 0.000000 0.457E-08 + 12 -154.1129736867 -0.000000 0.452E-11 -154.0574194076 0.000000 0.180E-10 -154.0397531798 0.000000 0.742E-09 + 13 -154.1129736867 -0.000000 0.542E-12 -154.0574194077 0.000000 0.215E-11 -154.0397531815 0.000000 0.130E-09 + 14 -154.1129736867 -0.000000 0.770E-13 -154.0574194077 0.000000 0.302E-12 -154.0397531818 0.000000 0.218E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.996849 GB ] [ VIRT MEM : 10.857002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 628.738861 s ] [ CPU TIME: 43648.349315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.241081 GB ] [ VIRT MEM : 10.100155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 628.836986 s ] [ CPU TIME: 43653.822031 s ] <<<<< .. + +* Energy of state 1 -154.1129736866830 +* S^2 of state 1 -0.7580228193014493E-11 +* Energy of state 2 -154.0574194076708 +* S^2 of state 2 0.2984321677162779E-10 +* Energy of state 3 -154.0397531817872 +* S^2 of state 3 0.4106092989740227E-10 +* Saved determinants 676333 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5250531 0.5871131 2.915770 + # Total weight 0.5250531 0.6146836 2.974319 + +.. >>>>> [ RES MEM : 4.118286 GB ] [ VIRT MEM : 9.974258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 641.830031 s ] [ CPU TIME: 43830.156554 s ] <<<<< .. + +* Number of generators 659682 + +.. >>>>> [ RES MEM : 4.118286 GB ] [ VIRT MEM : 9.974258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 641.831840 s ] [ CPU TIME: 43830.287084 s ] <<<<< .. + +* Number of selectors 659682 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -154.1129736866830 +* PT2 Energy denominator -154.0574194076708 +* PT2 Energy denominator -154.0397531817872 + +.. >>>>> [ RES MEM : 4.480511 GB ] [ VIRT MEM : 10.341507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.494397 s ] [ CPU TIME: 43870.378262 s ] <<<<< .. + +* Number of generators 583217 + +.. >>>>> [ RES MEM : 4.480511 GB ] [ VIRT MEM : 10.341507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.496024 s ] [ CPU TIME: 43870.495933 s ] <<<<< .. + +* Number of selectors 583217 +* Number of comb teeth 100 +* pt2_n_tasks_max 59 +* Number of tasks 640301 +* Number of fragmented tasks 6082 +* Number of threads for PT2 72 +* Memory (Gb) 7.572635827921331 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1897230968 0.112E-02 0.3778329786 0.0165894473 38.4833 + 4 -154.1908067763 0.140E-02 0.3846505659 0.0167666459 42.1311 + 6 -154.1906018054 0.878E-03 0.3840803264 0.0167116869 45.5421 + 7 -154.1907419364 0.745E-03 0.3853879567 0.0167124996 48.0860 + 8 -154.1907507282 0.630E-03 0.3864250166 0.0166717995 49.1031 + 9 -154.1909020258 0.563E-03 0.3873954656 0.0167019422 54.3194 + 12 -154.1911224677 0.517E-03 0.3885201298 0.0167489580 60.1661 + 14 -154.1907863799 0.529E-03 0.3866350306 0.0166857305 65.1380 + 15 -154.1905710419 0.538E-03 0.3854811896 0.0166411190 67.2223 + 19 -154.1908079565 0.476E-03 0.3866572649 0.0166934239 71.8725 + 21 -154.1909760100 0.425E-03 0.3871474930 0.0167394022 75.6661 + 25 -154.1911339703 0.346E-03 0.3883931050 0.0167560722 81.2331 + 27 -154.1910272758 0.330E-03 0.3878781646 0.0167329973 83.9815 + 28 -154.1910162077 0.319E-03 0.3877908285 0.0167310529 86.8242 + 30 -154.1911121648 0.310E-03 0.3883580586 0.0167484790 93.3868 + 34 -154.1910245323 0.285E-03 0.3879459237 0.0167274663 94.6623 + 35 -154.1910068536 0.277E-03 0.3877882300 0.0167264063 98.6111 + 41 -154.1911561575 0.234E-03 0.3883657409 0.0167670158 99.8921 + 42 -154.1911001309 0.235E-03 0.3880655267 0.0167566610 106.0759 + 43 -154.1910956154 0.236E-03 0.3880607209 0.0167549477 109.7127 + 50 -154.1910594129 0.215E-03 0.3877708627 0.0167506760 112.3991 + 53 -154.1909901394 0.208E-03 0.3873143341 0.0167402683 113.8010 + 54 -154.1909673603 0.203E-03 0.3872483445 0.0167333327 124.2771 + 67 -154.1910779831 0.173E-03 0.3876774546 0.0167620720 128.5161 + 69 -154.1910558891 0.173E-03 0.3875239215 0.0167587189 130.2113 + 81 -154.1911338899 0.136E-03 0.3880011833 0.0167709136 138.2721 + 82 -154.1911146946 0.136E-03 0.3878391474 0.0167690859 140.3386 + 87 -154.1911089235 0.122E-03 0.3878314686 0.0167667056 142.9691 + 97 -154.1910794001 0.112E-03 0.3876058701 0.0167631834 144.6211 + 100 -154.1910597858 0.110E-03 0.3875361825 0.0167577837 146.5091 + 103 -154.1910758693 0.107E-03 0.3876051476 0.0167613389 151.7891 + 113 -154.1911104372 0.919E-04 0.3877808390 0.0167682839 156.5361 + 123 -154.1910717870 0.855E-04 0.3875362013 0.0167625763 158.5586 + 126 -154.1910779029 0.839E-04 0.3875626317 0.0167639949 164.2214 + 128 -154.1910792724 0.827E-04 0.3875508074 0.0167648797 168.5591 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.292587 GB ] [ VIRT MEM : 10.301197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 814.254890 s ] [ CPU TIME: 56038.785330 s ] <<<<< .. + +* Number of generators 583114 + +.. >>>>> [ RES MEM : 4.292587 GB ] [ VIRT MEM : 10.301197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 814.256463 s ] [ CPU TIME: 56038.897418 s ] <<<<< .. + +* Number of selectors 583114 +* Number of comb teeth 100 +* pt2_n_tasks_max 59 +* Number of tasks 648392 +* Number of fragmented tasks 7205 +* Number of threads for PT2 72 +* Memory (Gb) 7.572628433927894 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1336409567 0.714E-03 0.3829500070 0.0161643735 45.4110 + 6 -154.1331515147 0.579E-03 0.3800288599 0.0160617193 49.0759 + 8 -154.1337205958 0.562E-03 0.3824545338 0.0161942819 52.4373 + 11 -154.1335475344 0.457E-03 0.3819945646 0.0161523647 58.4353 + 12 -154.1335641698 0.408E-03 0.3823102183 0.0161483698 59.7843 + 14 -154.1335568210 0.372E-03 0.3814946952 0.0161712674 61.9174 + 15 -154.1336125431 0.350E-03 0.3818164458 0.0161803656 64.1062 + 17 -154.1336106819 0.350E-03 0.3818456705 0.0161802515 65.4523 + 18 -154.1337118263 0.345E-03 0.3823468984 0.0161991840 69.4323 + 19 -154.1337769705 0.323E-03 0.3825930686 0.0162134128 71.4553 + 20 -154.1338197541 0.309E-03 0.3829446517 0.0162163746 75.5630 + 24 -154.1340176568 0.316E-03 0.3836905888 0.0162635394 80.3867 + 28 -154.1343572561 0.336E-03 0.3849976728 0.0163461092 84.9118 + 29 -154.1343399630 0.324E-03 0.3848774072 0.0163435395 92.6663 + 30 -154.1343003326 0.316E-03 0.3845144233 0.0163411639 97.9273 + 36 -154.1343159851 0.283E-03 0.3841713076 0.0163638500 99.9283 + 39 -154.1343236912 0.272E-03 0.3844696722 0.0163542965 102.1904 + 41 -154.1342845444 0.260E-03 0.3844836571 0.0163397971 106.5967 + 43 -154.1342162676 0.263E-03 0.3839950842 0.0163306735 108.2788 + 47 -154.1340995561 0.244E-03 0.3834931495 0.0163032172 114.4219 + 50 -154.1340826964 0.241E-03 0.3833794417 0.0163015659 116.3723 + 51 -154.1341117553 0.238E-03 0.3834554818 0.0163096030 119.6803 + 58 -154.1342308188 0.219E-03 0.3840820397 0.0163330654 131.6993 + 62 -154.1342988448 0.207E-03 0.3843809048 0.0163482110 133.0584 + 71 -154.1340817296 0.193E-03 0.3831043989 0.0163108562 135.1303 + 80 -154.1340998735 0.181E-03 0.3830530780 0.0163180281 140.5413 + 87 -154.1340694058 0.162E-03 0.3830113008 0.0163084005 145.0233 + 93 -154.1339909660 0.155E-03 0.3826109892 0.0162931852 146.6127 + 96 -154.1339757230 0.152E-03 0.3825261442 0.0162902692 149.1963 + 97 -154.1339606568 0.151E-03 0.3824054419 0.0162889382 151.4184 + 100 -154.1339341839 0.150E-03 0.3822868384 0.0162833619 152.6553 + 103 -154.1339053443 0.147E-03 0.3821531983 0.0162773807 155.2651 + 107 -154.1338600170 0.144E-03 0.3819031063 0.0162689694 158.4458 + 114 -154.1338298797 0.135E-03 0.3818235490 0.0162612900 163.0567 + 120 -154.1338561246 0.129E-03 0.3819774895 0.0162659418 172.0072 + 126 -154.1338794102 0.125E-03 0.3820783585 0.0162717344 173.8473 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.899254 GB ] [ VIRT MEM : 10.877728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.072877 s ] [ CPU TIME: 68567.276917 s ] <<<<< .. + +* Number of generators 640360 + +.. >>>>> [ RES MEM : 4.899254 GB ] [ VIRT MEM : 10.877728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.074631 s ] [ CPU TIME: 68567.400879 s ] <<<<< .. + +* Number of selectors 640360 +* Number of comb teeth 100 +* pt2_n_tasks_max 65 +* Number of tasks 702017 +* Number of fragmented tasks 5836 +* Number of threads for PT2 72 +* Memory (Gb) 7.576978151500225 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1156881868 0.523E-03 0.3781421111 0.0162399900 46.8025 + 4 -154.1153061319 0.502E-03 0.3765795324 0.0161456562 50.7165 + 5 -154.1154395021 0.410E-03 0.3766823393 0.0161880658 55.8285 + 6 -154.1157562278 0.469E-03 0.3780775775 0.0162564738 57.7160 + 7 -154.1154157608 0.492E-03 0.3767175020 0.0161731550 63.0895 + 9 -154.1151764794 0.429E-03 0.3752540631 0.0161245282 65.2465 + 12 -154.1150000998 0.357E-03 0.3744795128 0.0160818724 74.3732 + 14 -154.1151116668 0.332E-03 0.3749645844 0.0161101559 79.4628 + 17 -154.1151525602 0.278E-03 0.3748573219 0.0161262715 81.0965 + 18 -154.1150415917 0.285E-03 0.3742453654 0.0161070952 86.6515 + 20 -154.1149647548 0.315E-03 0.3740622570 0.0160807205 92.3861 + 24 -154.1151847789 0.288E-03 0.3754181667 0.0161167388 94.4255 + 26 -154.1150638814 0.249E-03 0.3750180533 0.0160896205 96.0575 + 27 -154.1152088006 0.281E-03 0.3758436733 0.0161152473 100.2117 + 28 -154.1152455129 0.273E-03 0.3759446235 0.0161253187 102.7075 + 30 -154.1153381639 0.260E-03 0.3764438331 0.0161431471 112.0025 + 32 -154.1153309425 0.247E-03 0.3763899781 0.0161429592 114.3635 + 34 -154.1153145097 0.226E-03 0.3763905817 0.0161360871 116.2273 + 36 -154.1153565568 0.234E-03 0.3765803461 0.0161452577 117.2435 + 41 -154.1155352379 0.228E-03 0.3777355398 0.0161693295 125.0715 + 43 -154.1154889129 0.218E-03 0.3775151110 0.0161598385 128.0271 + 48 -154.1155212074 0.212E-03 0.3777337058 0.0161647137 130.6183 + 49 -154.1155205790 0.210E-03 0.3776993152 0.0161653408 132.1125 + 50 -154.1155457015 0.208E-03 0.3777970395 0.0161708451 138.1175 + 53 -154.1155404900 0.202E-03 0.3777576333 0.0161718398 139.8117 + 54 -154.1155541436 0.198E-03 0.3777482700 0.0161767988 144.4065 + 61 -154.1156660835 0.196E-03 0.3783680630 0.0161968081 150.7279 + 67 -154.1157022145 0.184E-03 0.3787729855 0.0161948646 153.2655 + 69 -154.1156864072 0.178E-03 0.3786978384 0.0161913649 159.7125 + 78 -154.1157855497 0.181E-03 0.3790953272 0.0162132563 169.0186 + 89 -154.1157204777 0.163E-03 0.3788384954 0.0161969699 170.0875 + 93 -154.1156837928 0.162E-03 0.3785729982 0.0161915943 174.4305 + 96 -154.1156694754 0.160E-03 0.3784799004 0.0161890807 175.8206 + 105 -154.1157849191 0.152E-03 0.3788844819 0.0162186227 184.7665 + 106 -154.1157814840 0.150E-03 0.3788148102 0.0162194889 186.9572 + 123 -154.1156256464 0.136E-03 0.3778806134 0.0161925150 189.4599 + 126 -154.1156192970 0.134E-03 0.3778811376 0.0161904818 192.8015 + 131 -154.1155825977 0.126E-03 0.3776047506 0.0161855950 196.5656 + 137 -154.1155536872 0.121E-03 0.3775179742 0.0161778603 199.5006 + 139 -154.1155623951 0.120E-03 0.3775964254 0.0161786105 201.4034 + 143 -154.1155341211 0.116E-03 0.3774413309 0.0161733117 206.4955 + 157 -154.1155016243 0.107E-03 0.3773441613 0.0161645488 208.4948 + 160 -154.1155206670 0.106E-03 0.3774432694 0.0161682039 211.8053 + 165 -154.1154702895 0.106E-03 0.3770638212 0.0161617164 212.9335 +========== ================= =========== =============== =============== ================= + n_d = 1171443 + Using pt2-matching weight in selection + # PT2 weight 0.5250531 0.5871131 2.915770 + # Total weight 0.5250531 0.6146836 2.974319 + +.. >>>>> [ RES MEM : 4.418369 GB ] [ VIRT MEM : 10.278812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1208.130796 s ] [ CPU TIME: 83935.391255 s ] <<<<< .. + +* Number of generators 659682 + +.. >>>>> [ RES MEM : 4.418369 GB ] [ VIRT MEM : 10.278812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1208.132633 s ] [ CPU TIME: 83935.523269 s ] <<<<< .. + +* Number of selectors 659682 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.094941 0.4639623 1.842963 + # Total weight 1.094941 0.4857496 1.879970 +* Correlation ratio 0.8699013517960527 + +Summary at N_det = 676333 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.11297369 -154.05741941 -154.03975318 +# Excit. (au) 0.00000000 0.05555428 0.07322050 +# Excit. (eV) 0.00000000 1.51170952 1.99243220 +# PT2 -0.07809694 0.00007835 -0.07645339 0.00011387 -0.07571437 0.00010474 +# rPT2 -0.07680941 0.00007706 -0.07522934 0.00011204 -0.07451016 0.00010307 +# +# E+PT2 -154.19107063 0.00007835 -154.13387280 0.00011387 -154.11546755 0.00010474 +# E+rPT2 -154.18978309 0.00007706 -154.13264875 0.00011204 -154.11426334 0.00010307 +# Excit. (au) 0.00000000 0.00011081 0.05719783 0.00013822 0.07560308 0.00013080 +# Excit. (eV) 0.00000000 0.00301526 1.55643288 0.00376120 2.05726547 0.00355928 +# ============ ============================= ============================= ============================= + + N_det = 676333 + N_states = 3 + N_sop = 55323 + + * State 1 + < S^2 > = -7.580228193014493E-012 + E = -154.112973686683 + Variance = 0.387515687791180 + PT norm = 0.129470999758080 + PT2 = -7.809694284310334E-002 + rPT2 = -7.680940674530189E-002 + E+PT2 = -154.191070629526 +/- 7.835353795777018E-005 + E+rPT2 = -154.189783093428 +/- 7.706177153467525E-005 + + * State 2 + < S^2 > = 2.984321677162779E-011 + E = -154.057419407671 + Variance = 0.382029116666898 + PT norm = 0.127557417077855 + PT2 = -7.645339021327877E-002 + rPT2 = -7.522934152265634E-002 + E+PT2 = -154.133872797884 +/- 1.138678440688089E-004 + E+rPT2 = -154.132648749193 +/- 1.120447753331047E-004 + + * State 3 + < S^2 > = 4.106092989740227E-011 + E = -154.039753181787 + Variance = 0.377031514682967 + PT norm = 0.127128306073815 + PT2 = -7.571436519398225E-002 + rPT2 = -7.451016130862649E-002 + E+PT2 = -154.115467546981 +/- 1.047361292236671E-004 + E+rPT2 = -154.114263343096 +/- 1.030703468661828E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.555427901222743E-002 1.51170952132361 + Delta E = 7.322050489582921E-002 1.99243220099724 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.719783164205200E-002 1.55643288383463 + Delta E = 7.560308254495030E-002 2.05726546643619 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.713434423486774E-002 1.55470530281602 + Delta E = 7.551975033248937E-002 2.05499788054992 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.146393651913 + Vee = 149.415082033983 + Vecp = 0.000000000000000E+000 + T = 154.168518324202 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.956695828620 + Vee = 149.308035227982 + Vecp = 0.000000000000000E+000 + T = 154.141421585922 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.766137835991 + Vee = 149.225185239028 + Vecp = 0.000000000000000E+000 + T = 154.051379808131 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0816 -154.20346968 + -0.1117 -154.20213468 + -0.1148 -154.20820465 + -0.1657 -154.20860433 + -0.2693 -154.20017579 + -0.3642 -154.19821871 + -0.3315 -154.23387929 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0791 -154.14685579 0.05661389 1.54054310 + -0.0938 -154.22335106 -0.02121638 -0.57732734 + -0.1454 -154.12688949 0.08131515 2.21269893 + -0.2003 -154.14170955 0.06689478 1.82030038 + -0.2531 -154.14208944 0.05808635 1.58061080 + -0.3533 -154.13920934 0.05900937 1.60572740 + -0.5022 -154.13459398 0.09928531 2.70169192 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0885 -154.12167327 0.08179642 2.22579481 + -0.1221 -154.08854199 0.11359269 3.09101563 + -0.1531 -154.11949600 0.08870864 2.41388607 + -0.2307 -154.10916536 0.09943896 2.70587309 + -0.3298 -154.11347116 0.08670463 2.35935402 + -0.4566 -154.11729462 0.08092409 2.20205741 + -0.4518 -154.15516896 0.07871033 2.14181793 + =========== =================== =================== =================== + +* Number of unique beta determinants 162757 +* Number of unique alpha determinants 162757 + +.. >>>>> [ RES MEM : 4.402550 GB ] [ VIRT MEM : 10.328548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1230.313926 s ] [ CPU TIME: 85480.996583 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 1756686 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.810656867921352 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0847220467 0.011700 0.124E-01 -154.0305612060 0.010974 0.118E-01 -153.6933447805 0.819659 0.235E+02 + 2 -154.1189528316 0.000717 0.638E-03 -154.0625483053 0.000721 0.799E-03 -153.9569871351 0.267097 0.112E+00 + 3 -154.1205158777 0.000095 0.109E-03 -154.0640249561 0.000114 0.259E-03 -154.0394729030 0.121329 0.161E-01 + 4 -154.1206785435 0.000017 0.184E-04 -154.0642460334 0.000027 0.237E-04 -154.0463315706 0.006790 0.156E-02 + 5 -154.1207051898 0.000003 0.324E-05 -154.0642861350 0.000004 0.345E-05 -154.0483463955 0.000384 0.152E-03 + 6 -154.1207098213 0.000001 0.384E-06 -154.0642923874 0.000001 0.624E-06 -154.0486700134 0.000046 0.224E-04 + 7 -154.1207106340 0.000000 0.654E-07 -154.0642936874 0.000000 0.154E-06 -154.0487167980 0.000008 0.358E-05 + 8 -154.1207107706 0.000000 0.115E-07 -154.0642940382 0.000000 0.366E-07 -154.0487250258 0.000001 0.670E-06 + 9 -154.1207107956 0.000000 0.213E-08 -154.0642941290 0.000000 0.779E-08 -154.0487265680 0.000000 0.132E-06 + 10 -154.1207108007 0.000000 0.498E-09 -154.0642941473 0.000000 0.139E-08 -154.0487268731 0.000000 0.327E-07 + 11 -154.1207108019 0.000000 0.102E-09 -154.0642941505 0.000000 0.236E-09 -154.0487269413 0.000000 0.726E-08 + 12 -154.1207108021 0.000000 0.171E-10 -154.0642941511 0.000000 0.430E-10 -154.0487269570 0.000000 0.132E-08 + 13 -154.1207108022 -0.000000 0.230E-11 -154.0642941512 0.000000 0.764E-11 -154.0487269602 0.000000 0.281E-09 + 14 -154.1207108022 -0.000000 0.322E-12 -154.0642941512 0.000000 0.168E-11 -154.0487269609 0.000000 0.554E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.479507 GB ] [ VIRT MEM : 12.403843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1523.821994 s ] [ CPU TIME: 105073.212268 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.516441 GB ] [ VIRT MEM : 10.439476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1524.045519 s ] [ CPU TIME: 105080.647080 s ] <<<<< .. + +* Energy of state 1 -154.1207108021710 +* S^2 of state 1 -0.2168857788470623E-10 +* Energy of state 2 -154.0642941511775 +* S^2 of state 2 0.3811787233559636E-10 +* Energy of state 3 -154.0487269609459 +* S^2 of state 3 0.1003145012703195E-09 +* Saved determinants 1756686 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.094941 0.4639623 1.842963 + # Total weight 1.094941 0.4859332 1.884406 + +.. >>>>> [ RES MEM : 4.210205 GB ] [ VIRT MEM : 10.134445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1556.511491 s ] [ CPU TIME: 105461.502743 s ] <<<<< .. + +* Number of generators 1711369 + +.. >>>>> [ RES MEM : 4.210205 GB ] [ VIRT MEM : 10.134445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1556.515737 s ] [ CPU TIME: 105461.803960 s ] <<<<< .. + +* Number of selectors 1711369 +* Number of comb teeth 100 +* pt2_n_tasks_max 172 +* PT2 Energy denominator -154.1207108021710 +* PT2 Energy denominator -154.0642941511775 +* PT2 Energy denominator -154.0487269609459 + +.. >>>>> [ RES MEM : 5.130444 GB ] [ VIRT MEM : 11.057953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1558.409653 s ] [ CPU TIME: 105549.896379 s ] <<<<< .. + +* Number of generators 1491747 + +.. >>>>> [ RES MEM : 5.130444 GB ] [ VIRT MEM : 11.057953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1558.413309 s ] [ CPU TIME: 105550.156999 s ] <<<<< .. + +* Number of selectors 1491747 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 +* Number of tasks 1617605 +* Number of fragmented tasks 6436 +* Number of threads for PT2 72 +* Memory (Gb) 9.963507923074067 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1932526959 0.152E-02 0.3699023424 0.0150865077 112.3788 + 5 -154.1921271858 0.107E-02 0.3651143874 0.0148187306 114.7440 + 6 -154.1919257765 0.889E-03 0.3638600247 0.0147856961 127.5810 + 8 -154.1915680853 0.741E-03 0.3620919368 0.0147190109 137.5833 + 9 -154.1915699350 0.620E-03 0.3618856584 0.0147243227 147.3241 + 11 -154.1913734457 0.539E-03 0.3602131607 0.0147038735 150.5246 + 12 -154.1915418362 0.571E-03 0.3610813404 0.0147393823 155.7290 + 14 -154.1916096818 0.481E-03 0.3617967741 0.0147458519 163.1830 + 18 -154.1915183535 0.487E-03 0.3608554809 0.0147428879 177.4520 + 19 -154.1915418728 0.451E-03 0.3611203446 0.0147427718 180.6310 + 20 -154.1915190631 0.429E-03 0.3609203842 0.0147393088 200.1440 + 27 -154.1915522355 0.321E-03 0.3610580234 0.0147482280 206.1210 + 28 -154.1914573768 0.310E-03 0.3603045889 0.0147387840 214.0390 + 30 -154.1914640712 0.285E-03 0.3601861838 0.0147431260 217.5230 + 32 -154.1914517116 0.270E-03 0.3600542360 0.0147426136 226.8140 + 34 -154.1915418714 0.260E-03 0.3605160197 0.0147597021 237.7360 + 39 -154.1915366285 0.258E-03 0.3604956907 0.0147554650 243.3089 + 41 -154.1915468490 0.249E-03 0.3605720465 0.0147561910 256.6550 + 43 -154.1916259043 0.249E-03 0.3611011098 0.0147670181 260.5770 + 45 -154.1916131321 0.236E-03 0.3609771133 0.0147669352 263.7717 + 47 -154.1916319018 0.227E-03 0.3612225761 0.0147660563 277.2842 + 58 -154.1918455219 0.211E-03 0.3624469321 0.0148052331 285.6960 + 60 -154.1918060661 0.205E-03 0.3621693673 0.0147996973 287.5390 + 61 -154.1918392520 0.203E-03 0.3623764795 0.0148048297 294.3810 + 63 -154.1918295364 0.202E-03 0.3623023900 0.0148032777 304.4786 + 73 -154.1917004877 0.192E-03 0.3616673071 0.0147767398 311.3988 + 82 -154.1917228741 0.181E-03 0.3617067159 0.0147824918 324.4110 + 85 -154.1917500902 0.180E-03 0.3618304755 0.0147881754 330.4480 + 97 -154.1917838681 0.158E-03 0.3620685252 0.0147924237 338.7270 + 103 -154.1917760409 0.154E-03 0.3620509852 0.0147901087 341.8320 + 105 -154.1917564579 0.150E-03 0.3618561534 0.0147897230 343.5740 + 112 -154.1917539170 0.145E-03 0.3618626146 0.0147879182 345.2323 + 120 -154.1918288949 0.141E-03 0.3622787524 0.0148018772 350.3440 + 121 -154.1918284648 0.140E-03 0.3622677615 0.0148021417 356.1135 + 125 -154.1918378619 0.134E-03 0.3622967844 0.0148051567 358.9535 + 126 -154.1918503625 0.133E-03 0.3623750091 0.0148073594 381.7370 + 128 -154.1918290544 0.129E-03 0.3622312862 0.0148038149 383.0880 + 143 -154.1918242879 0.118E-03 0.3621698323 0.0148035346 386.2750 + 151 -154.1918204050 0.110E-03 0.3621545597 0.0148025723 395.2552 + 156 -154.1917829623 0.110E-03 0.3620008293 0.0147938745 407.3027 + 163 -154.1917850416 0.106E-03 0.3619594401 0.0147956283 415.5181 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.715538 GB ] [ VIRT MEM : 11.891323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1981.411361 s ] [ CPU TIME: 135439.748235 s ] <<<<< .. + +* Number of generators 1488050 + +.. >>>>> [ RES MEM : 5.715538 GB ] [ VIRT MEM : 11.891323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1981.415011 s ] [ CPU TIME: 135440.007224 s ] <<<<< .. + +* Number of selectors 1488050 +* Number of comb teeth 100 +* pt2_n_tasks_max 149 +* Number of tasks 1630983 +* Number of fragmented tasks 7626 +* Number of threads for PT2 72 +* Memory (Gb) 9.963202489539981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1341167965 0.876E-03 0.3556876207 0.0145219328 109.2264 + 5 -154.1339446692 0.578E-03 0.3548644793 0.0144786644 116.6583 + 6 -154.1338203783 0.490E-03 0.3542574449 0.0144477568 131.6873 + 7 -154.1339424125 0.429E-03 0.3559261209 0.0144405232 133.2473 + 8 -154.1338585324 0.402E-03 0.3561838507 0.0143998212 144.5902 + 9 -154.1341893528 0.492E-03 0.3574106487 0.0144809838 152.5293 + 11 -154.1345952222 0.463E-03 0.3599372548 0.0145453736 154.0363 + 12 -154.1342508520 0.536E-03 0.3578791830 0.0144848181 158.0514 + 14 -154.1340147484 0.473E-03 0.3563837704 0.0144469625 163.0983 + 15 -154.1338600280 0.467E-03 0.3553924608 0.0144213240 174.8843 + 18 -154.1344007955 0.526E-03 0.3579146539 0.0145400898 186.2694 + 19 -154.1346110569 0.541E-03 0.3592881487 0.0145716081 190.4133 + 20 -154.1345969421 0.513E-03 0.3594715456 0.0145601795 195.5153 + 23 -154.1348240378 0.478E-03 0.3609263314 0.0145968727 198.5903 + 24 -154.1348567187 0.456E-03 0.3611002067 0.0146038099 202.4173 + 27 -154.1347482260 0.414E-03 0.3606935459 0.0145753145 226.8151 + 28 -154.1345681183 0.438E-03 0.3596601108 0.0145426703 234.0744 + 30 -154.1347401960 0.463E-03 0.3603324390 0.0145832510 248.1161 + 34 -154.1346404707 0.408E-03 0.3595605953 0.0145725319 269.3403 + 43 -154.1345006540 0.343E-03 0.3587606037 0.0145462406 270.5243 + 47 -154.1345021098 0.317E-03 0.3587187386 0.0145478469 295.0463 + 61 -154.1343167000 0.264E-03 0.3577532282 0.0145119569 299.6213 + 65 -154.1342549750 0.257E-03 0.3574010751 0.0145009196 315.1847 + 69 -154.1342154037 0.244E-03 0.3572199114 0.0144916539 322.4713 + 73 -154.1342237492 0.236E-03 0.3571656077 0.0144960855 328.5413 + 81 -154.1342696219 0.217E-03 0.3574867284 0.0145034865 333.4903 + 85 -154.1342261973 0.216E-03 0.3574063698 0.0144903941 336.6524 + 91 -154.1342201627 0.201E-03 0.3575385118 0.0144835292 340.8884 + 95 -154.1342765100 0.200E-03 0.3577795911 0.0144963055 345.9584 + 98 -154.1343059096 0.200E-03 0.3579650775 0.0145015513 358.6649 + 114 -154.1344016889 0.173E-03 0.3586297117 0.0145156900 367.6543 + 115 -154.1343926924 0.174E-03 0.3585363500 0.0145150661 389.6156 + 128 -154.1343346987 0.160E-03 0.3582668465 0.0145024160 399.4153 + 139 -154.1343227786 0.149E-03 0.3582128013 0.0144997228 400.5693 + 147 -154.1342653278 0.143E-03 0.3578168816 0.0144908834 412.9367 + 154 -154.1342470590 0.139E-03 0.3577772737 0.0144856025 420.5343 + 155 -154.1342501172 0.139E-03 0.3577942339 0.0144860431 425.7646 + 162 -154.1342602253 0.137E-03 0.3577968630 0.0144895004 436.7825 + 171 -154.1343214544 0.131E-03 0.3581271948 0.0145012052 438.4772 + 172 -154.1343213365 0.130E-03 0.3581359788 0.0145009030 450.0364 + 182 -154.1343074946 0.129E-03 0.3580296185 0.0144992867 459.9240 + 201 -154.1343072145 0.121E-03 0.3579621044 0.0145005857 479.7847 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.206017 GB ] [ VIRT MEM : 12.397987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2468.958882 s ] [ CPU TIME: 169880.617495 s ] <<<<< .. + +* Number of generators 1666320 + +.. >>>>> [ RES MEM : 6.206017 GB ] [ VIRT MEM : 12.397987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2468.962923 s ] [ CPU TIME: 169880.904174 s ] <<<<< .. + +* Number of selectors 1666320 +* Number of comb teeth 100 +* pt2_n_tasks_max 167 +* Number of tasks 1790909 +* Number of fragmented tasks 6169 +* Number of threads for PT2 72 +* Memory (Gb) 9.976720550656319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1161015315 0.194E-02 0.3460201244 0.0138980461 151.6015 + 4 -154.1154331215 0.149E-02 0.3416230553 0.0137908381 155.7852 + 5 -154.1155677663 0.108E-02 0.3427235228 0.0137977534 173.9523 + 6 -154.1150220027 0.106E-02 0.3399313072 0.0136868420 182.8270 + 7 -154.1150886551 0.875E-03 0.3400048260 0.0137123657 199.8138 + 8 -154.1155334369 0.881E-03 0.3425853008 0.0137905707 212.0974 + 9 -154.1153609358 0.792E-03 0.3417387414 0.0137545219 218.0321 + 12 -154.1153675284 0.580E-03 0.3418767449 0.0137523885 229.9632 + 15 -154.1151583868 0.487E-03 0.3406642752 0.0137118263 231.8022 + 18 -154.1153083695 0.410E-03 0.3417564254 0.0137316125 240.5202 + 19 -154.1153181127 0.392E-03 0.3420025614 0.0137283752 260.6043 + 20 -154.1153364032 0.372E-03 0.3421130161 0.0137309708 267.8571 + 24 -154.1154167160 0.336E-03 0.3425854133 0.0137469352 273.0351 + 27 -154.1156662958 0.367E-03 0.3437313574 0.0138009187 296.6382 + 29 -154.1157661008 0.382E-03 0.3443200419 0.0138180397 309.1092 + 32 -154.1157509655 0.349E-03 0.3442812760 0.0138145991 324.1823 + 34 -154.1158159397 0.328E-03 0.3448254745 0.0138205639 326.1889 + 36 -154.1158480423 0.310E-03 0.3449243578 0.0138283591 334.3550 + 39 -154.1159119002 0.290E-03 0.3451753790 0.0138434465 345.6872 + 41 -154.1159917594 0.284E-03 0.3454937757 0.0138628631 348.3702 + 45 -154.1160229970 0.256E-03 0.3456411560 0.0138695186 358.4796 + 51 -154.1159049922 0.232E-03 0.3450010448 0.0138466526 407.7501 + 78 -154.1160094490 0.209E-03 0.3454762696 0.0138692782 416.0993 + 86 -154.1160885261 0.199E-03 0.3457836677 0.0138879640 419.9112 + 89 -154.1161097413 0.193E-03 0.3458222210 0.0138944540 432.9992 + 100 -154.1160352617 0.175E-03 0.3454561033 0.0138780967 434.3580 + 103 -154.1160647247 0.179E-03 0.3455297005 0.0138864515 441.9374 + 107 -154.1160429364 0.173E-03 0.3454066354 0.0138825541 460.9403 + 114 -154.1160486017 0.162E-03 0.3455135016 0.0138812741 466.0652 + 120 -154.1160388154 0.157E-03 0.3454311821 0.0138802250 482.5042 + 128 -154.1160266829 0.146E-03 0.3453273133 0.0138792380 505.1812 + 146 -154.1158646612 0.135E-03 0.3444688527 0.0138479371 516.7327 + 149 -154.1158678683 0.133E-03 0.3444761121 0.0138487675 518.1272 + 150 -154.1158545330 0.132E-03 0.3444176343 0.0138457314 524.4065 + 165 -154.1159123894 0.131E-03 0.3447451401 0.0138560878 544.6702 + 181 -154.1159006312 0.128E-03 0.3447418349 0.0138520640 564.3921 + 195 -154.1159198858 0.120E-03 0.3448836142 0.0138546717 572.1847 +========== ================= =========== =============== =============== ================= + n_d = 3042669 + Using pt2-matching weight in selection + # PT2 weight 1.094941 0.4639623 1.842963 + # Total weight 1.094941 0.4859332 1.884406 + +.. >>>>> [ RES MEM : 5.461166 GB ] [ VIRT MEM : 11.404873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3051.623286 s ] [ CPU TIME: 210907.561997 s ] <<<<< .. + +* Number of generators 1711369 + +.. >>>>> [ RES MEM : 5.461166 GB ] [ VIRT MEM : 11.404873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3051.627418 s ] [ CPU TIME: 210907.851005 s ] <<<<< .. + +* Number of selectors 1711369 +* Number of comb teeth 100 +* pt2_n_tasks_max 172 + Using pt2-matching weight in selection + # PT2 weight 1.095167 0.8442857 1.081509 + # Total weight 1.095167 0.8842670 1.105829 +* Correlation ratio 0.8815894630000028 + +Summary at N_det = 1756686 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.12071080 -154.06429415 -154.04872696 +# Excit. (au) 0.00000000 0.05641665 0.07198384 +# Excit. (eV) 0.00000000 1.53517587 1.95878086 +# PT2 -0.07105695 0.00010411 -0.07005650 0.00010619 -0.06718184 0.00011140 +# rPT2 -0.07002118 0.00010260 -0.06905456 0.00010467 -0.06626393 0.00010987 +# +# E+PT2 -154.19176775 0.00010411 -154.13435065 0.00010619 -154.11590881 0.00011140 +# E+rPT2 -154.19073198 0.00010260 -154.13334871 0.00010467 -154.11499089 0.00010987 +# Excit. (au) 0.00000000 0.00014724 0.05741710 0.00014871 0.07585894 0.00015248 +# Excit. (eV) 0.00000000 0.00400663 1.56239943 0.00404666 2.06422781 0.00414910 +# ============ ============================= ============================= ============================= + + N_det = 1756686 + N_states = 3 + N_sop = 103001 + + * State 1 + < S^2 > = -2.168857788470623E-011 + E = -154.120710802171 + Variance = 0.361869837849401 + PT norm = 0.121623207770509 + PT2 = -7.105694687360462E-002 + rPT2 = -7.002117925888528E-002 + E+PT2 = -154.191767749045 +/- 1.041149162911894E-004 + E+rPT2 = -154.190731981430 +/- 1.025972763805492E-004 + + * State 2 + < S^2 > = 3.811787233559636E-011 + E = -154.064294151178 + Variance = 0.358175827649349 + PT norm = 0.120454763332044 + PT2 = -7.005649986283080E-002 + rPT2 = -6.905456303796821E-002 + E+PT2 = -154.134350651040 +/- 1.061854825036230E-004 + E+rPT2 = -154.133348714215 +/- 1.046668347636633E-004 + + * State 3 + < S^2 > = 1.003145012703195E-010 + E = -154.048726960946 + Variance = 0.344834068667980 + PT norm = 0.117696245665306 + PT2 = -6.718184440041265E-002 + rPT2 = -6.626392952926878E-002 + E+PT2 = -154.115908805346 +/- 1.113963279646492E-004 + E+rPT2 = -154.114990890475 +/- 1.098743044634762E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.641665099352622E-002 1.53517586735908 + Delta E = 7.198384122511925E-002 1.95878085534166 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.741709800430003E-002 1.56239942778786 + Delta E = 7.585894369831121E-002 2.06422780576540 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.738326721441922E-002 1.56147884474573 + Delta E = 7.574109095472181E-002 2.06102086801432 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.164888003428 + Vee = 149.408771380720 + Vecp = 0.000000000000000E+000 + T = 154.185586213492 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.957746892223 + Vee = 149.290385825596 + Vecp = 0.000000000000000E+000 + T = 154.153247308405 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.746093406157 + Vee = 149.187188303734 + Vecp = 0.000000000000000E+000 + T = 154.060358534432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0768 -154.20051985 + -0.0816 -154.20159413 + -0.1117 -154.20197144 + -0.1148 -154.20703765 + -0.1657 -154.20790291 + -0.2693 -154.20085184 + -0.3642 -154.19897430 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0752 -154.14117665 0.05934320 1.61481123 + -0.0791 -154.14306319 0.05853094 1.59270872 + -0.0938 -154.20092438 0.00104707 0.02849218 + -0.1454 -154.13197528 0.07506237 2.04255192 + -0.2003 -154.14326926 0.06463365 1.75877189 + -0.2531 -154.14328707 0.05756478 1.56641793 + -0.3533 -154.14053556 0.05843874 1.59019987 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0745 -154.12083722 0.07968263 2.16827570 + -0.0885 -154.12135753 0.08023660 2.18334993 + -0.1221 -154.09590552 0.10606593 2.88620202 + -0.1531 -154.11776530 0.08927234 2.42922512 + -0.2307 -154.11001282 0.09789009 2.66372615 + -0.3298 -154.11336924 0.08748261 2.38052395 + -0.4566 -154.11661962 0.08235468 2.24098594 + =========== =================== =================== =================== + +* Number of unique beta determinants 357763 +* Number of unique alpha determinants 357763 + +.. >>>>> [ RES MEM : 5.315044 GB ] [ VIRT MEM : 11.722504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3156.367022 s ] [ CPU TIME: 218135.205921 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 4675544 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.257734104990959 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1045231312 0.006927 0.930E-02 -154.0477254254 0.008179 0.914E-02 -154.0086881489 0.021026 0.183E-01 + 2 -154.1290830807 0.000540 0.948E-03 -154.0704787718 0.000793 0.645E-03 -154.0521693593 0.001513 0.127E-02 + 3 -154.1305677060 0.000117 0.175E-03 -154.0718548275 0.000212 0.125E-03 -154.0547368312 0.000230 0.345E-03 + 4 -154.1308455064 0.000018 0.253E-04 -154.0720536280 0.000057 0.249E-04 -154.0550732502 0.000064 0.491E-04 + 5 -154.1309015316 0.000003 0.428E-05 -154.0720912691 0.000014 0.845E-05 -154.0551385267 0.000019 0.557E-05 + 6 -154.1309108936 0.000001 0.838E-06 -154.0721003587 0.000004 0.119E-05 -154.0551496449 0.000011 0.110E-05 + 7 -154.1309128649 0.000000 0.190E-06 -154.0721028192 0.000001 0.294E-06 -154.0551519480 0.000009 0.443E-06 + 8 -154.1309132946 0.000000 0.383E-07 -154.0721034255 0.000000 0.709E-07 -154.0551524127 0.000006 0.529E-06 + 9 -154.1309133847 0.000000 0.737E-08 -154.0721035786 0.000000 0.173E-07 -154.0551525012 0.000003 0.236E-06 + 10 -154.1309134023 0.000000 0.140E-08 -154.0721036166 0.000000 0.368E-08 -154.0551525314 0.000001 0.702E-07 + 11 -154.1309134055 0.000000 0.303E-09 -154.0721036246 0.000000 0.716E-09 -154.0551525582 0.000000 0.151E-07 + 12 -154.1309134062 0.000000 0.841E-10 -154.0721036263 0.000000 0.144E-09 -154.0551525715 0.000000 0.271E-08 + 13 -154.1309134063 0.000000 0.233E-10 -154.0721036266 0.000000 0.344E-10 -154.0551525760 0.000000 0.525E-09 + 14 -154.1309134064 -0.000000 0.500E-11 -154.0721036267 -0.000000 0.802E-11 -154.0551525771 0.000000 0.100E-09 + 1 -154.1309134064 0.000000 0.500E-11 -154.0721036267 0.000000 0.802E-11 -154.0551525771 0.000000 0.100E-09 + 2 -154.1309134064 0.000000 0.147E-11 -154.0721036267 0.000000 0.267E-11 -154.0551525773 0.000000 0.322E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.052113 GB ] [ VIRT MEM : 17.459366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4804.771568 s ] [ CPU TIME: 329682.706181 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.687405 GB ] [ VIRT MEM : 12.093628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4805.345557 s ] [ CPU TIME: 329689.829692 s ] <<<<< .. + +* Energy of state 1 -154.1309134064019 +* S^2 of state 1 0.1090086380455453E-10 +* Energy of state 2 -154.0721036267238 +* S^2 of state 2 0.6325144445452735E-11 +* Energy of state 3 -154.0551525773308 +* S^2 of state 3 0.2189447098785379E-09 +* Saved determinants 4675544 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.095167 0.8442857 1.081509 + # Total weight 1.095167 0.8817485 1.086808 + +.. >>>>> [ RES MEM : 5.589409 GB ] [ VIRT MEM : 11.514816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4887.790491 s ] [ CPU TIME: 330516.034653 s ] <<<<< .. + +* Number of generators 4569391 + +.. >>>>> [ RES MEM : 5.589409 GB ] [ VIRT MEM : 11.514816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4887.800744 s ] [ CPU TIME: 330516.761466 s ] <<<<< .. + +* Number of selectors 4569391 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1309134064019 +* PT2 Energy denominator -154.0721036267238 +* PT2 Energy denominator -154.0551525773308 + +.. >>>>> [ RES MEM : 8.094997 GB ] [ VIRT MEM : 14.013855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4893.209422 s ] [ CPU TIME: 330724.533152 s ] <<<<< .. + +* Number of generators 4072647 + +.. >>>>> [ RES MEM : 8.094997 GB ] [ VIRT MEM : 14.013855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4893.218147 s ] [ CPU TIME: 330724.541803 s ] <<<<< .. + +* Number of selectors 4072647 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4344351 +* Number of fragmented tasks 6943 +* Number of threads for PT2 72 +* Memory (Gb) 11.28816741589457 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1947258907 0.183E-02 0.3359329102 0.0127476223 372.2824 + 5 -154.1939783592 0.105E-02 0.3330330034 0.0125533560 410.6783 + 6 -154.1940082311 0.852E-03 0.3338067021 0.0125424284 477.5373 + 8 -154.1936066544 0.752E-03 0.3305296687 0.0125026292 522.4973 + 9 -154.1938070731 0.702E-03 0.3315933592 0.0125451403 536.5284 + 11 -154.1935543043 0.633E-03 0.3304891319 0.0124905348 564.1343 + 13 -154.1934782640 0.569E-03 0.3301414924 0.0124787469 588.0573 + 15 -154.1933629895 0.525E-03 0.3295701918 0.0124546131 604.4583 + 19 -154.1934969804 0.467E-03 0.3302813831 0.0124819803 686.7403 + 22 -154.1932452812 0.433E-03 0.3291531671 0.0124294813 712.1952 + 27 -154.1932878715 0.413E-03 0.3293445623 0.0124373292 738.5149 + 28 -154.1932729741 0.398E-03 0.3292887213 0.0124334558 773.4343 + 30 -154.1933330227 0.374E-03 0.3298618798 0.0124375225 799.5173 + 32 -154.1932184092 0.351E-03 0.3292740096 0.0124141988 870.3064 + 33 -154.1932052535 0.336E-03 0.3293724901 0.0124064076 871.4697 + 36 -154.1930513256 0.320E-03 0.3285713620 0.0123753381 923.2481 + 43 -154.1930488048 0.270E-03 0.3287711776 0.0123686251 964.2853 + 51 -154.1929467618 0.240E-03 0.3281127303 0.0123521506 967.7105 + 52 -154.1929313371 0.236E-03 0.3279945511 0.0123504971 1021.7505 + 58 -154.1929493669 0.218E-03 0.3280755313 0.0123550585 1029.5139 + 63 -154.1929473047 0.202E-03 0.3282035372 0.0123497673 1074.1782 + 82 -154.1928740643 0.177E-03 0.3280908268 0.0123264807 1084.9186 + 89 -154.1927770728 0.179E-03 0.3275006346 0.0123102049 1092.0862 + 92 -154.1928058098 0.175E-03 0.3276473969 0.0123155022 1098.7528 + 93 -154.1928507176 0.174E-03 0.3278695044 0.0123247172 1108.2729 + 100 -154.1928314410 0.165E-03 0.3277475247 0.0123215436 1118.2098 + 103 -154.1928114146 0.162E-03 0.3276060299 0.0123187336 1126.9946 + 105 -154.1928070177 0.159E-03 0.3275183272 0.0123201778 1141.1462 + 112 -154.1928553284 0.161E-03 0.3277471570 0.0123315919 1155.3822 + 114 -154.1928265275 0.161E-03 0.3275701397 0.0123267108 1166.3867 + 115 -154.1928191824 0.160E-03 0.3275416863 0.0123247656 1168.8051 + 116 -154.1928075235 0.159E-03 0.3274872087 0.0123222944 1194.5617 + 125 -154.1929341372 0.155E-03 0.3281281902 0.0123477831 1196.8557 + 127 -154.1929167160 0.152E-03 0.3280335564 0.0123446766 1200.7426 + 128 -154.1929012190 0.151E-03 0.3279826686 0.0123407712 1225.8664 + 131 -154.1929329618 0.149E-03 0.3281595190 0.0123472786 1232.5098 + 137 -154.1929348631 0.143E-03 0.3281967384 0.0123471272 1238.5465 + 139 -154.1929297800 0.141E-03 0.3282048551 0.0123452202 1273.4303 + 148 -154.1929081260 0.133E-03 0.3281602016 0.0123385320 1277.2635 + 149 -154.1929145960 0.133E-03 0.3281961059 0.0123396932 1291.4242 + 156 -154.1929254992 0.130E-03 0.3282268226 0.0123429406 1293.2482 + 157 -154.1929313050 0.129E-03 0.3282603368 0.0123438418 1304.4959 + 158 -154.1929448679 0.129E-03 0.3283206550 0.0123467961 1318.5244 + 160 -154.1929342221 0.125E-03 0.3282356708 0.0123454421 1323.3369 + 168 -154.1928881753 0.117E-03 0.3278984654 0.0123391435 1332.3205 + 169 -154.1928833114 0.116E-03 0.3279005779 0.0123373934 1346.7308 + 174 -154.1928577630 0.116E-03 0.3277838929 0.0123318572 1359.1904 + 186 -154.1928788405 0.110E-03 0.3278883844 0.0123359066 1364.4507 + 188 -154.1929115457 0.110E-03 0.3281032254 0.0123409302 1370.9899 + 190 -154.1929402947 0.112E-03 0.3282453973 0.0123468884 1375.5725 + 191 -154.1929276796 0.112E-03 0.3281871075 0.0123441703 1384.6249 + 195 -154.1929148600 0.113E-03 0.3281162436 0.0123418135 1386.0427 + 197 -154.1929068401 0.112E-03 0.3280791481 0.0123401732 1400.3772 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.069637 GB ] [ VIRT MEM : 16.352047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6313.474114 s ] [ CPU TIME: 430333.406577 s ] <<<<< .. + +* Number of generators 4054407 + +.. >>>>> [ RES MEM : 9.069637 GB ] [ VIRT MEM : 16.352047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6313.483080 s ] [ CPU TIME: 430333.415466 s ] <<<<< .. + +* Number of selectors 4054407 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4357010 +* Number of fragmented tasks 8031 +* Number of threads for PT2 72 +* Memory (Gb) 11.28685803297907 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1344716177 0.168E-02 0.3266491757 0.0125455736 324.5434 + 4 -154.1344031320 0.106E-02 0.3257869828 0.0125407429 372.5476 + 5 -154.1341874099 0.874E-03 0.3243513141 0.0125078375 378.3364 + 6 -154.1346158953 0.878E-03 0.3272567819 0.0125649558 421.8467 + 7 -154.1349451316 0.812E-03 0.3292079849 0.0126258983 503.0769 + 8 -154.1344522227 0.848E-03 0.3265028163 0.0125364370 539.8915 + 10 -154.1340622428 0.724E-03 0.3254304565 0.0124293541 544.9292 + 11 -154.1344285704 0.773E-03 0.3271252335 0.0125134133 565.9195 + 12 -154.1348166331 0.805E-03 0.3293183801 0.0125846524 576.4655 + 14 -154.1349066420 0.674E-03 0.3299819730 0.0125989187 589.5534 + 15 -154.1348975251 0.627E-03 0.3301895763 0.0125863858 646.0374 + 18 -154.1345669954 0.565E-03 0.3286754089 0.0125160254 655.1598 + 19 -154.1344405908 0.549E-03 0.3282001705 0.0124843724 675.5294 + 20 -154.1344237363 0.521E-03 0.3279429504 0.0124879440 712.9777 + 22 -154.1343716241 0.467E-03 0.3278435278 0.0124715335 732.6416 + 27 -154.1343656131 0.393E-03 0.3281687941 0.0124578325 793.6534 + 28 -154.1343885770 0.379E-03 0.3282604766 0.0124630477 846.3508 + 29 -154.1343862702 0.366E-03 0.3283110868 0.0124599105 849.5542 + 30 -154.1344909042 0.369E-03 0.3288295039 0.0124813686 889.9408 + 34 -154.1344922334 0.332E-03 0.3287010324 0.0124858245 910.2619 + 36 -154.1345886737 0.315E-03 0.3291755762 0.0125059570 925.7056 + 40 -154.1345629215 0.292E-03 0.3289802627 0.0125032863 946.4401 + 42 -154.1344876211 0.293E-03 0.3285737561 0.0124888901 994.2824 + 47 -154.1345533306 0.268E-03 0.3288426260 0.0125040051 996.3325 + 49 -154.1345064726 0.267E-03 0.3286339510 0.0124932341 1014.2504 + 50 -154.1345298854 0.265E-03 0.3287032179 0.0124996817 1035.8253 + 55 -154.1346577122 0.254E-03 0.3292690464 0.0125283402 1067.6094 + 60 -154.1346789871 0.241E-03 0.3292866237 0.0125346165 1089.0727 + 63 -154.1347436695 0.236E-03 0.3297119346 0.0125447122 1104.5994 + 68 -154.1347816989 0.232E-03 0.3299120604 0.0125522787 1107.3145 + 69 -154.1347838669 0.227E-03 0.3299211397 0.0125522705 1191.6965 + 97 -154.1348361099 0.184E-03 0.3302500580 0.0125591946 1202.7674 + 98 -154.1348201361 0.183E-03 0.3301802779 0.0125554291 1204.9164 + 105 -154.1347834337 0.168E-03 0.3299792674 0.0125487827 1219.2448 + 107 -154.1347922701 0.165E-03 0.3299990074 0.0125517840 1222.9175 + 110 -154.1347184986 0.166E-03 0.3296631020 0.0125350271 1247.9970 + 120 -154.1346717290 0.154E-03 0.3292937909 0.0125297789 1291.9590 + 126 -154.1346732618 0.150E-03 0.3293400342 0.0125287632 1299.0454 + 128 -154.1347070521 0.150E-03 0.3295563786 0.0125348160 1312.7229 + 132 -154.1346995615 0.148E-03 0.3295524560 0.0125327574 1315.2921 + 137 -154.1347059690 0.143E-03 0.3296049294 0.0125333772 1319.6469 + 138 -154.1347067440 0.142E-03 0.3295979441 0.0125339840 1320.7339 + 141 -154.1347187003 0.141E-03 0.3296672325 0.0125358163 1335.8685 + 143 -154.1346978850 0.140E-03 0.3295532554 0.0125318128 1346.5464 + 148 -154.1347610467 0.136E-03 0.3299644379 0.0125420059 1349.6014 + 151 -154.1347491373 0.135E-03 0.3298410242 0.0125415927 1360.4906 + 154 -154.1347156837 0.133E-03 0.3296435978 0.0125358465 1367.5174 + 156 -154.1347286759 0.133E-03 0.3296948833 0.0125388951 1368.7654 + 157 -154.1347418947 0.133E-03 0.3297516684 0.0125417538 1390.4624 + 158 -154.1347366953 0.132E-03 0.3297249713 0.0125407670 1404.9394 + 162 -154.1347666104 0.140E-03 0.3297998269 0.0125489604 1411.0234 + 163 -154.1347570719 0.139E-03 0.3297762305 0.0125463065 1421.3574 + 168 -154.1347747418 0.136E-03 0.3298836857 0.0125491497 1423.6546 + 171 -154.1348107090 0.135E-03 0.3301213692 0.0125545934 1431.3157 + 172 -154.1347933765 0.135E-03 0.3300172070 0.0125516188 1456.1344 + 177 -154.1347841206 0.133E-03 0.3299749681 0.0125496728 1465.6082 + 184 -154.1348243919 0.129E-03 0.3302023726 0.0125574402 1476.2203 + 193 -154.1348462495 0.125E-03 0.3303048973 0.0125620531 1477.6119 + 194 -154.1348502610 0.124E-03 0.3303227658 0.0125630397 1491.9232 + 197 -154.1348559601 0.122E-03 0.3303870790 0.0125632745 1502.7523 + 210 -154.1348243542 0.115E-03 0.3302182576 0.0125569519 1508.8218 + 213 -154.1348756634 0.118E-03 0.3304902304 0.0125670004 1510.9428 + 214 -154.1348751838 0.118E-03 0.3304894983 0.0125668226 1520.5119 + 217 -154.1348574134 0.116E-03 0.3303700158 0.0125642532 1530.8099 + 220 -154.1348707442 0.115E-03 0.3304360332 0.0125671057 1535.4039 + 221 -154.1348714692 0.114E-03 0.3304525954 0.0125669126 1544.6804 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 9.437119 GB ] [ VIRT MEM : 16.492546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7878.123697 s ] [ CPU TIME: 540179.898764 s ] <<<<< .. + +* Number of generators 4340548 + +.. >>>>> [ RES MEM : 9.437119 GB ] [ VIRT MEM : 16.492546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7878.132969 s ] [ CPU TIME: 540179.907959 s ] <<<<< .. + +* Number of selectors 4340548 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4587194 +* Number of fragmented tasks 6362 +* Number of threads for PT2 72 +* Memory (Gb) 11.30739904925227 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1146237418 0.652E-03 0.3121374038 0.0119610536 390.3823 + 4 -154.1150696635 0.660E-03 0.3145799061 0.0120497241 425.1840 + 5 -154.1158778143 0.102E-02 0.3194607225 0.0121844861 506.5377 + 6 -154.1153560343 0.101E-02 0.3164732117 0.0120887181 547.6292 + 8 -154.1152636049 0.719E-03 0.3151352885 0.0120961813 571.8989 + 9 -154.1157551078 0.813E-03 0.3175586138 0.0122011683 635.8970 + 10 -154.1159611263 0.756E-03 0.3191044434 0.0122287430 664.4559 + 12 -154.1157270580 0.646E-03 0.3177326259 0.0121830700 681.7248 + 17 -154.1157177114 0.412E-03 0.3181777728 0.0121629615 700.0893 + 18 -154.1156056062 0.405E-03 0.3175675626 0.0121424152 715.2332 + 19 -154.1156891125 0.392E-03 0.3178484249 0.0121641183 785.7422 + 22 -154.1154469523 0.377E-03 0.3164789809 0.0121209017 809.0583 + 25 -154.1152151011 0.351E-03 0.3154287414 0.0120710041 819.6422 + 27 -154.1152852627 0.341E-03 0.3158734678 0.0120814295 851.2102 + 28 -154.1153926660 0.346E-03 0.3164357187 0.0121029699 892.9214 + 29 -154.1153994494 0.326E-03 0.3164519524 0.0121048741 938.6317 + 30 -154.1154697936 0.323E-03 0.3170014620 0.0121128514 971.6179 + 35 -154.1157396143 0.311E-03 0.3183635912 0.0121674668 979.9313 + 37 -154.1157671426 0.300E-03 0.3184043523 0.0121761068 986.9521 + 39 -154.1157690459 0.288E-03 0.3184350150 0.0121757045 998.9944 + 40 -154.1157860118 0.281E-03 0.3184749718 0.0121798978 1010.3019 + 41 -154.1157726550 0.275E-03 0.3184393188 0.0121761386 1014.6092 + 42 -154.1158462293 0.271E-03 0.3188866796 0.0121881441 1032.6086 + 44 -154.1158219350 0.259E-03 0.3185464738 0.0121900991 1042.0752 + 45 -154.1158673653 0.248E-03 0.3188367437 0.0121975066 1095.5867 + 48 -154.1161107419 0.278E-03 0.3202001133 0.0122427953 1110.7918 + 51 -154.1161795088 0.270E-03 0.3205775592 0.0122552171 1120.1000 + 53 -154.1161847988 0.263E-03 0.3205694533 0.0122565507 1156.5692 + 75 -154.1161148503 0.223E-03 0.3204965353 0.0122323028 1159.6122 + 76 -154.1160874731 0.222E-03 0.3203690144 0.0122266652 1166.9868 + 77 -154.1160795592 0.219E-03 0.3202900561 0.0122262354 1183.7131 + 78 -154.1160848427 0.216E-03 0.3203752166 0.0122255219 1198.5074 + 81 -154.1160565819 0.205E-03 0.3202115633 0.0122206069 1205.0172 + 86 -154.1161077328 0.208E-03 0.3205113396 0.0122287376 1242.8861 + 94 -154.1160939335 0.196E-03 0.3203896195 0.0122281629 1245.4642 + 95 -154.1161257721 0.191E-03 0.3205565582 0.0122346582 1246.7003 + 97 -154.1161673289 0.191E-03 0.3207928617 0.0122420552 1261.2103 + 103 -154.1161913576 0.179E-03 0.3208790614 0.0122482285 1290.3973 + 105 -154.1162143130 0.177E-03 0.3210769600 0.0122502225 1302.6452 + 114 -154.1161823429 0.170E-03 0.3209180200 0.0122437816 1320.4301 + 115 -154.1161502885 0.171E-03 0.3207824247 0.0122364848 1321.4860 + 118 -154.1161302642 0.167E-03 0.3206511966 0.0122332774 1323.3564 + 120 -154.1160919627 0.168E-03 0.3204287762 0.0122262620 1358.5656 + 125 -154.1160919207 0.163E-03 0.3203938784 0.0122270973 1370.3582 + 128 -154.1160967956 0.160E-03 0.3203613161 0.0122301036 1373.8441 + 131 -154.1161411424 0.155E-03 0.3206592735 0.0122365386 1379.6402 + 134 -154.1161381145 0.153E-03 0.3206331233 0.0122362255 1392.7119 + 141 -154.1161591839 0.145E-03 0.3207561385 0.0122402174 1412.6273 + 142 -154.1161619630 0.144E-03 0.3207729791 0.0122406673 1420.6112 + 148 -154.1161384802 0.139E-03 0.3206099936 0.0122370260 1427.0102 + 149 -154.1161477470 0.137E-03 0.3207120224 0.0122370709 1429.5434 + 153 -154.1161442712 0.136E-03 0.3206840084 0.0122363623 1451.3093 + 156 -154.1161766211 0.134E-03 0.3208765535 0.0122420507 1468.3083 + 157 -154.1161655360 0.133E-03 0.3208127234 0.0122399749 1470.5155 + 159 -154.1161909502 0.133E-03 0.3209324470 0.0122454200 1486.6746 + 169 -154.1161915855 0.121E-03 0.3209387031 0.0122457004 1491.7228 + 170 -154.1161803834 0.121E-03 0.3208870210 0.0122433438 1506.6390 + 172 -154.1161801265 0.120E-03 0.3208880602 0.0122431448 1514.4639 + 174 -154.1162103626 0.120E-03 0.3210789523 0.0122480994 1519.0110 + 177 -154.1161958568 0.120E-03 0.3210359747 0.0122443149 1535.3914 + 181 -154.1161795749 0.117E-03 0.3209501475 0.0122411341 1561.6682 + 193 -154.1162199558 0.113E-03 0.3212370536 0.0122465056 1569.0318 +========== ================= =========== =============== =============== ================= + n_d = 8098279 + Using pt2-matching weight in selection + # PT2 weight 1.095167 0.8442857 1.081509 + # Total weight 1.095167 0.8817485 1.086808 + +.. >>>>> [ RES MEM : 8.658241 GB ] [ VIRT MEM : 14.904556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9471.589615 s ] [ CPU TIME: 651573.102014 s ] <<<<< .. + +* Number of generators 4569391 + +.. >>>>> [ RES MEM : 8.658241 GB ] [ VIRT MEM : 14.904556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9471.599724 s ] [ CPU TIME: 651573.112045 s ] <<<<< .. + +* Number of selectors 4569391 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.178120 1.074907 0.7896594 + # Total weight 1.178120 1.122602 0.7935281 +* Correlation ratio 0.8967077989382468 + +Summary at N_det = 4675544 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.13091341 -154.07210363 -154.05515258 +# Excit. (au) 0.00000000 0.05880978 0.07576083 +# Excit. (eV) 0.00000000 1.60029624 2.06155797 +# PT2 -0.06198187 0.00011388 -0.06274666 0.00011454 -0.06106738 0.00011285 +# rPT2 -0.06122649 0.00011249 -0.06196818 0.00011312 -0.06032856 0.00011149 +# +# E+PT2 -154.19289528 0.00011388 -154.13485028 0.00011454 -154.11621996 0.00011285 +# E+rPT2 -154.19213990 0.00011249 -154.13407181 0.00011312 -154.11548114 0.00011149 +# Excit. (au) 0.00000000 0.00016105 0.05804500 0.00016152 0.07667532 0.00016033 +# Excit. (eV) 0.00000000 0.00438252 1.57948539 0.00439527 2.08644264 0.00436271 +# ============ ============================= ============================= ============================= + + N_det = 4675544 + N_states = 3 + N_sop = 204752 + + * State 1 + < S^2 > = 1.090086380455453E-011 + E = -154.130913406402 + Variance = 0.328029062523192 + PT norm = 0.111074236333088 + PT2 = -6.198187299420707E-002 + rPT2 = -6.122649200764317E-002 + E+PT2 = -154.192895279396 +/- 1.138827082518351E-004 + E+rPT2 = -154.192139898410 +/- 1.124948051705604E-004 + + * State 2 + < S^2 > = 6.325144445452735E-012 + E = -154.072103626724 + Variance = 0.330351244268146 + PT norm = 0.112082603890618 + PT2 = -6.274665719692241E-002 + rPT2 = -6.196818129385568E-002 + E+PT2 = -154.134850283921 +/- 1.145444772409001E-004 + E+rPT2 = -154.134071808018 +/- 1.131233638406824E-004 + + * State 3 + < S^2 > = 2.189447098785379E-010 + E = -154.055152577331 + Variance = 0.321237053611969 + PT norm = 0.110663931090384 + PT2 = -6.106737850556546E-002 + rPT2 = -6.032856440111008E-002 + E+PT2 = -154.116219955836 +/- 1.128507464969139E-004 + E+rPT2 = -154.115481141732 +/- 1.114854394336242E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.880977967811418E-002 1.60029624120910 + Delta E = 7.576082907107207E-002 2.06155796972728 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.804499547539885E-002 1.57948539492401 + Delta E = 7.667532355971368E-002 2.08644264198400 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.806809039191307E-002 1.58011383985767 + Delta E = 7.665875667760247E-002 2.08599183398376 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.187194419258 + Vee = 149.397394190209 + Vecp = 0.000000000000000E+000 + T = 154.209067215602 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.949159318966 + Vee = 149.262491097567 + Vecp = 0.000000000000000E+000 + T = 154.164744987630 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.730368491189 + Vee = 149.158247471901 + Vecp = 0.000000000000000E+000 + T = 154.067148834912 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0700 -154.20194148 + -0.0768 -154.20140359 + -0.0816 -154.20165932 + -0.1117 -154.20190475 + -0.1148 -154.20593682 + -0.1657 -154.20712665 + -0.2693 -154.20127345 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0691 -154.14039504 0.06154644 1.67476461 + -0.0752 -154.14072522 0.06067837 1.65114330 + -0.0791 -154.14173709 0.05992223 1.63056757 + -0.0938 -154.18169308 0.02021167 0.54998779 + -0.1454 -154.13507289 0.07086393 1.92830652 + -0.2003 -154.14396685 0.06315980 1.71866636 + -0.2531 -154.14384099 0.05743246 1.56281744 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0663 -154.12046418 0.08147730 2.21711103 + -0.0745 -154.12067803 0.08072557 2.19665544 + -0.0885 -154.12113287 0.08052646 2.19123737 + -0.1221 -154.10041920 0.10148555 2.76156352 + -0.1531 -154.11725019 0.08868663 2.41328711 + -0.2307 -154.11080230 0.09632435 2.62112000 + -0.3298 -154.11350752 0.08776593 2.38823361 + =========== =================== =================== =================== + +* Number of unique beta determinants 764450 +* Number of unique alpha determinants 764450 + +.. >>>>> [ RES MEM : 9.789860 GB ] [ VIRT MEM : 16.996758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10072.466069 s ] [ CPU TIME: 693233.218228 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 12449816 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.76941616460681 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1106928142 0.010930 0.105E-01 -154.0256885831 0.007762 0.505E-01 -154.0246778521 0.017553 0.138E-01 + 2 -154.1370025762 0.000886 0.115E-02 -154.0715017833 0.001397 0.302E-02 -154.0585317515 0.001360 0.881E-03 + 3 -154.1388175543 0.000219 0.219E-03 -154.0778255626 0.000171 0.617E-03 -154.0606814361 0.000245 0.144E-03 + 4 -154.1391225064 0.000064 0.424E-04 -154.0792990277 0.000032 0.219E-03 -154.0609317035 0.000067 0.336E-04 + 5 -154.1391930549 0.000018 0.647E-05 -154.0795997690 0.000005 0.300E-04 -154.0609785293 0.000017 0.606E-05 + 6 -154.1392088720 0.000006 0.168E-05 -154.0796629602 0.000002 0.631E-05 -154.0609879959 0.000008 0.110E-05 + 7 -154.1392132165 0.000002 0.476E-06 -154.0796784361 0.000001 0.141E-05 -154.0609898767 0.000005 0.377E-06 + 8 -154.1392145039 0.000000 0.124E-06 -154.0796815629 0.000000 0.293E-06 -154.0609902627 0.000002 0.293E-06 + 9 -154.1392148335 0.000000 0.276E-07 -154.0796822096 0.000000 0.625E-07 -154.0609903947 0.000001 0.862E-07 + 10 -154.1392149033 0.000000 0.530E-08 -154.0796823574 0.000000 0.143E-07 -154.0609904696 0.000000 0.134E-07 + 11 -154.1392149163 0.000000 0.104E-08 -154.0796823917 0.000000 0.307E-08 -154.0609904962 0.000000 0.251E-08 + 12 -154.1392149188 0.000000 0.194E-09 -154.0796823995 0.000000 0.830E-09 -154.0609905021 0.000000 0.580E-09 + 13 -154.1392149193 0.000000 0.402E-10 -154.0796824013 0.000000 0.208E-09 -154.0609905033 0.000000 0.123E-09 + 14 -154.1392149194 0.000000 0.963E-11 -154.0796824018 0.000000 0.503E-10 -154.0609905036 0.000000 0.274E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.952801 GB ] [ VIRT MEM : 32.091042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18490.426040 s ] [ CPU TIME: 1274319.107027 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.668205 GB ] [ VIRT MEM : 17.804893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18491.975920 s ] [ CPU TIME: 1274325.069249 s ] <<<<< .. + +* Energy of state 1 -154.1392149193678 +* S^2 of state 1 0.1385926068723376E-09 +* Energy of state 2 -154.0796824018385 +* S^2 of state 2 0.1239974410390108E-09 +* Energy of state 3 -154.0609905036276 +* S^2 of state 3 0.2285738929124859E-09 +* Saved determinants 12449816 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.178120 1.074907 0.7896594 + # Total weight 1.180693 1.122538 0.7896594 + +.. >>>>> [ RES MEM : 9.819084 GB ] [ VIRT MEM : 16.257221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18721.847398 s ] [ CPU TIME: 1276487.550234 s ] <<<<< .. + +* Number of generators 12205030 + +.. >>>>> [ RES MEM : 9.819084 GB ] [ VIRT MEM : 16.257221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18721.875094 s ] [ CPU TIME: 1276489.539845 s ] <<<<< .. + +* Number of selectors 12205030 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1392149193678 +* PT2 Energy denominator -154.0796824018385 +* PT2 Energy denominator -154.0609905036276 + +.. >>>>> [ RES MEM : 16.631699 GB ] [ VIRT MEM : 23.098072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18736.629650 s ] [ CPU TIME: 1276984.357059 s ] <<<<< .. + +* Number of generators 11125732 + +.. >>>>> [ RES MEM : 16.631699 GB ] [ VIRT MEM : 23.098072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18736.653667 s ] [ CPU TIME: 1276984.380964 s ] <<<<< .. + +* Number of selectors 11125732 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11401589 +* Number of fragmented tasks 7194 +* Number of threads for PT2 72 +* Memory (Gb) 14.80424164101481 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1922937144 0.969E-03 0.2864087404 0.0103282723 579.1969 + 4 -154.1928147387 0.856E-03 0.2898128946 0.0104213875 682.7573 + 5 -154.1933172750 0.815E-03 0.2930205807 0.0104974283 805.7744 + 6 -154.1929888577 0.730E-03 0.2907908418 0.0104480028 901.3338 + 7 -154.1929677859 0.613E-03 0.2907726965 0.0104413633 957.0995 + 8 -154.1929833170 0.519E-03 0.2909693999 0.0104371088 1030.0365 + 9 -154.1930273773 0.437E-03 0.2915775782 0.0104322985 1097.6546 + 10 -154.1933356572 0.504E-03 0.2933998501 0.0104848530 1151.0587 + 13 -154.1933543925 0.461E-03 0.2930046427 0.0105071857 1158.2957 + 14 -154.1933295721 0.427E-03 0.2932055544 0.0104916678 1271.4334 + 15 -154.1932721812 0.401E-03 0.2932255654 0.0104695182 1294.5630 + 17 -154.1933088994 0.371E-03 0.2937266086 0.0104659954 1317.3386 + 18 -154.1932567379 0.353E-03 0.2936628316 0.0104504443 1372.3375 + 19 -154.1934844402 0.390E-03 0.2950770526 0.0104861174 1441.8362 + 20 -154.1934950620 0.370E-03 0.2952253263 0.0104837530 1493.7155 + 22 -154.1934018807 0.332E-03 0.2949644685 0.0104590258 1542.3594 + 24 -154.1933918990 0.324E-03 0.2947764478 0.0104605412 1570.9908 + 25 -154.1934081199 0.308E-03 0.2947729074 0.0104659775 1594.2793 + 27 -154.1934648925 0.288E-03 0.2950166525 0.0104796921 1710.1064 + 29 -154.1933465539 0.285E-03 0.2943692497 0.0104585482 1764.7574 + 30 -154.1933694945 0.277E-03 0.2944602305 0.0104641645 1813.3003 + 32 -154.1932340146 0.270E-03 0.2938146030 0.0104377715 1887.8603 + 34 -154.1932597752 0.259E-03 0.2940613596 0.0104401448 1898.9913 + 35 -154.1932823133 0.252E-03 0.2943375895 0.0104397829 1913.9080 + 36 -154.1933010910 0.246E-03 0.2943685141 0.0104456322 1995.6207 + 37 -154.1933050460 0.239E-03 0.2943658912 0.0104465595 2008.7773 + 42 -154.1932378109 0.223E-03 0.2939849230 0.0104324477 2110.1460 + 47 -154.1931762232 0.208E-03 0.2934706696 0.0104284443 2175.9993 + 50 -154.1931868789 0.199E-03 0.2936232710 0.0104268864 2219.4930 + 51 -154.1931766722 0.195E-03 0.2935725808 0.0104252039 2222.0774 + 54 -154.1931554179 0.188E-03 0.2932721749 0.0104277035 2261.5557 + 56 -154.1931156995 0.176E-03 0.2929967895 0.0104215262 2306.5448 + 58 -154.1930579041 0.176E-03 0.2925930100 0.0104132921 2346.1829 + 71 -154.1931145339 0.145E-03 0.2930249280 0.0104199560 2380.0557 + 74 -154.1931209146 0.139E-03 0.2931544991 0.0104186715 2387.3528 + 76 -154.1931158140 0.135E-03 0.2931393827 0.0104170799 2402.6736 + 77 -154.1931449189 0.137E-03 0.2933653775 0.0104207180 2430.4833 + 78 -154.1931634892 0.136E-03 0.2934547030 0.0104246604 2452.3510 + 80 -154.1932162304 0.133E-03 0.2937446386 0.0104347113 2456.9310 + 82 -154.1931859923 0.133E-03 0.2935471057 0.0104302086 2469.4520 + 84 -154.1932186985 0.132E-03 0.2938073874 0.0104339546 2482.8922 + 85 -154.1932176098 0.131E-03 0.2937883705 0.0104340421 2492.0696 + 86 -154.1932438469 0.132E-03 0.2938706968 0.0104408019 2498.3665 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+========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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11492634 +* Number of fragmented tasks 6523 +* Number of threads for PT2 72 +* Memory (Gb) 14.81253533270210 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1168095592 0.191E-02 0.2990489608 0.0109564343 650.4316 + 4 -154.1166319235 0.129E-02 0.2996679411 0.0108770778 727.4906 + 5 -154.1163021152 0.103E-02 0.2983647379 0.0108104774 825.7466 + 6 -154.1163670192 0.824E-03 0.2986512122 0.0108218368 939.4067 + 7 -154.1164293978 0.684E-03 0.2987853569 0.0108402265 1014.6196 + 8 -154.1161662674 0.650E-03 0.2970912643 0.0107996398 1080.3075 + 9 -154.1165158296 0.680E-03 0.2991683873 0.0108621917 1163.6041 + 11 -154.1169632874 0.946E-03 0.3012747733 0.0109565272 1202.4115 + 12 -154.1168399898 0.868E-03 0.3004428317 0.0109382411 1250.5169 + 14 -154.1165814151 0.749E-03 0.2985579639 0.0109020345 1277.6747 + 15 -154.1163495682 0.712E-03 0.2971774188 0.0108612269 1323.7185 + 17 -154.1163397908 0.622E-03 0.2971007064 0.0108616772 1357.2946 + 18 -154.1162785844 0.589E-03 0.2968755507 0.0108483343 1376.9182 + 19 -154.1164361829 0.579E-03 0.2975646983 0.0108834407 1437.0817 + 20 -154.1165680387 0.551E-03 0.2982832811 0.0109082328 1487.4237 + 21 -154.1165048858 0.528E-03 0.2979423003 0.0108973321 1498.2833 + 22 -154.1165120006 0.503E-03 0.2978754961 0.0109021353 1537.5092 + 23 -154.1165052597 0.494E-03 0.2979240881 0.0108984446 1543.5768 + 24 -154.1164271701 0.479E-03 0.2975666507 0.0108812991 1615.6723 + 27 -154.1164240848 0.429E-03 0.2974097383 0.0108848556 1678.0262 + 28 -154.1163897713 0.414E-03 0.2970236943 0.0108833934 1684.4855 + 29 -154.1163749024 0.404E-03 0.2968606125 0.0108831080 1733.0962 + 30 -154.1164459702 0.396E-03 0.2972609498 0.0108968581 1762.8544 + 31 -154.1165099394 0.386E-03 0.2973965696 0.0109160909 1779.6850 + 33 -154.1163959217 0.371E-03 0.2966937109 0.0108968788 1807.7670 + 34 -154.1164336167 0.370E-03 0.2970083619 0.0109006500 1836.8789 + 35 -154.1163315461 0.373E-03 0.2963644443 0.0108834742 1905.1857 + 41 -154.1164597967 0.345E-03 0.2971497587 0.0109030413 1988.4547 + 42 -154.1164980260 0.339E-03 0.2974019675 0.0109090995 1991.6416 + 45 -154.1165191290 0.320E-03 0.2974548308 0.0109152576 2023.5774 + 47 -154.1165790621 0.311E-03 0.2977329048 0.0109289335 2061.6506 + 48 -154.1166476850 0.311E-03 0.2981520137 0.0109408451 2077.7544 + 49 -154.1166488155 0.309E-03 0.2982538979 0.0109382722 2125.0531 + 51 -154.1166700548 0.299E-03 0.2982978056 0.0109438050 2132.8978 + 55 -154.1166843569 0.270E-03 0.2983427060 0.0109468713 2152.1767 + 63 -154.1166263841 0.251E-03 0.2980042733 0.0109367003 2196.3699 + 68 -154.1165462141 0.236E-03 0.2975854861 0.0109209038 2231.6699 + 71 -154.1165390705 0.234E-03 0.2974491418 0.0109225355 2245.5655 + 74 -154.1165364581 0.228E-03 0.2974046278 0.0109231461 2261.3331 + 75 -154.1165641288 0.224E-03 0.2975043356 0.0109298456 2286.8095 + 76 -154.1165162714 0.226E-03 0.2972458631 0.0109208053 2289.4806 + 78 -154.1165171210 0.220E-03 0.2971698828 0.0109234841 2305.9293 + 82 -154.1164718857 0.206E-03 0.2969711895 0.0109141479 2397.9093 + 91 -154.1165846801 0.196E-03 0.2976336843 0.0109330784 2416.2246 + 92 -154.1166162906 0.197E-03 0.2977384415 0.0109413183 2420.8437 + 93 -154.1166099009 0.199E-03 0.2976772306 0.0109407481 2435.5673 + 96 -154.1166120292 0.195E-03 0.2977036817 0.0109406912 2444.7426 + 97 -154.1166165952 0.193E-03 0.2977337094 0.0109414138 2462.1084 + 103 -154.1166598981 0.186E-03 0.2980339681 0.0109472164 2478.8543 + 104 -154.1166846210 0.183E-03 0.2981497305 0.0109527287 2514.4864 + 107 -154.1166483015 0.179E-03 0.2979436436 0.0109460031 2519.5299 + 109 -154.1166156963 0.175E-03 0.2977459176 0.0109407254 2530.7034 + 114 -154.1166609651 0.175E-03 0.2980097221 0.0109484799 2556.4906 + 120 -154.1166551610 0.164E-03 0.2978630036 0.0109509010 2599.9277 + 123 -154.1166832022 0.161E-03 0.2980364422 0.0109554389 2606.5975 + 124 -154.1166569573 0.162E-03 0.2979136518 0.0109499630 2608.0977 + 125 -154.1166594121 0.161E-03 0.2979039617 0.0109510787 2616.9406 + 126 -154.1166441019 0.158E-03 0.2978414932 0.0109475024 2665.1662 + 128 -154.1166483807 0.157E-03 0.2978485701 0.0109487380 2681.5062 + 131 -154.1166382068 0.154E-03 0.2977498890 0.0109481768 2687.2383 + 135 -154.1166615626 0.153E-03 0.2979412961 0.0109507978 2693.1338 + 136 -154.1166690128 0.152E-03 0.2979735794 0.0109525094 2702.2838 + 139 -154.1166539652 0.153E-03 0.2979264957 0.0109486332 2709.7541 + 141 -154.1166838355 0.153E-03 0.2981104325 0.0109533953 2730.2988 + 142 -154.1166768230 0.152E-03 0.2980868671 0.0109515599 2738.6557 + 144 -154.1166535491 0.151E-03 0.2979651067 0.0109467434 2742.3497 + 145 -154.1166684156 0.150E-03 0.2980374292 0.0109498051 2759.5649 + 146 -154.1166505856 0.150E-03 0.2979352439 0.0109465010 2775.7252 + 152 -154.1167103617 0.148E-03 0.2982415229 0.0109586450 2811.2808 + 154 -154.1167176793 0.147E-03 0.2982786472 0.0109602611 2819.2812 + 155 -154.1167212055 0.146E-03 0.2983015612 0.0109606916 2825.3041 + 156 -154.1167015613 0.146E-03 0.2981964381 0.0109568724 2856.0768 + 157 -154.1166984143 0.146E-03 0.2981807311 0.0109563547 2860.3986 + 163 -154.1167034909 0.144E-03 0.2981758805 0.0109584077 2869.4157 + 165 -154.1167072585 0.142E-03 0.2981913277 0.0109591345 2900.5490 + 168 -154.1167238846 0.143E-03 0.2983263547 0.0109611742 2904.0597 + 170 -154.1167235809 0.141E-03 0.2983225494 0.0109612036 2928.7990 + 174 -154.1166973382 0.138E-03 0.2982018423 0.0109558248 2934.2845 + 175 -154.1166915067 0.138E-03 0.2981912125 0.0109541252 2939.5626 + 176 -154.1166788859 0.137E-03 0.2981326844 0.0109514861 2956.9137 + 177 -154.1166788836 0.137E-03 0.2981470800 0.0109511064 2982.9166 + 186 -154.1166669686 0.132E-03 0.2981466343 0.0109469602 3009.6778 + 188 -154.1166527355 0.131E-03 0.2980752408 0.0109441249 3022.4391 + 192 -154.1166697066 0.128E-03 0.2982251412 0.0109456890 3035.0277 + 193 -154.1166746089 0.127E-03 0.2982513110 0.0109465382 3040.1127 + 195 -154.1166778852 0.126E-03 0.2982934970 0.0109464552 3053.7327 + 198 -154.1166635839 0.125E-03 0.2982077925 0.0109440397 3075.7948 + 203 -154.1166735498 0.123E-03 0.2982920294 0.0109450910 3082.9027 + 207 -154.1166767571 0.122E-03 0.2982770376 0.0109466489 3115.3707 + 215 -154.1167096184 0.121E-03 0.2985153856 0.0109509307 3135.3469 + 217 -154.1166953326 0.120E-03 0.2984385987 0.0109481382 3140.3619 + 218 -154.1166846524 0.120E-03 0.2983792486 0.0109461299 3155.1314 + 221 -154.1166688586 0.119E-03 0.2982995171 0.0109429431 3159.3835 + 226 -154.1166516983 0.118E-03 0.2982054326 0.0109397702 3161.7305 + 228 -154.1166485264 0.117E-03 0.2982015781 0.0109387500 3175.0224 + 229 -154.1166634386 0.118E-03 0.2982785967 0.0109416229 3179.5220 + 230 -154.1166730362 0.117E-03 0.2983425284 0.0109431380 3184.6168 + 234 -154.1166823828 0.114E-03 0.2983918215 0.0109446705 3213.1246 + 244 -154.1167587096 0.116E-03 0.2988078452 0.0109591205 3216.2858 + 245 -154.1167776700 0.115E-03 0.2989222177 0.0109623633 3222.2390 + 247 -154.1167756705 0.115E-03 0.2989274352 0.0109614671 3244.8159 + 248 -154.1167782258 0.114E-03 0.2989456934 0.0109618236 3251.6277 + 251 -154.1167819430 0.113E-03 0.2989678319 0.0109625962 3256.7826 + 253 -154.1167959003 0.114E-03 0.2990555849 0.0109648361 3270.8149 + 258 -154.1167843156 0.112E-03 0.2989987017 0.0109624606 3278.0955 + 263 -154.1167597337 0.110E-03 0.2988166720 0.0109591858 3315.3851 + 264 -154.1167541592 0.110E-03 0.2987894554 0.0109580077 3348.3355 + 287 -154.1167528668 0.107E-03 0.2987727735 0.0109576604 3349.8498 + 289 -154.1167444925 0.106E-03 0.2987355103 0.0109559173 3367.0369 + 292 -154.1167300388 0.105E-03 0.2986086022 0.0109545466 3388.5044 +========== ================= =========== =============== =============== ================= + n_d = 21563713 + Using pt2-matching weight in selection + # PT2 weight 1.178120 1.074907 0.7896594 + # Total weight 1.180693 1.122538 0.7896594 + +.. >>>>> [ RES MEM : 13.615623 GB ] [ VIRT MEM : 19.303303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29541.013531 s ] [ CPU TIME: 2023606.080797 s ] <<<<< .. + +* Number of generators 12205030 + +.. >>>>> [ RES MEM : 13.615623 GB ] [ VIRT MEM : 19.303303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29541.039920 s ] [ CPU TIME: 2023606.107066 s ] <<<<< .. + +* Number of selectors 12205030 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.032511 1.130911 0.8564008 + # Total weight 1.034765 1.181024 0.8564008 +* Correlation ratio 0.9092356376093124 + +Summary at N_det = 12449816 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.13921492 -154.07968240 -154.06099050 +# Excit. (au) 0.00000000 0.05953252 0.07822442 +# Excit. (eV) 0.00000000 1.61996295 2.12859560 +# PT2 -0.05445519 0.00010272 -0.05584613 0.00010623 -0.05574151 0.00010423 +# rPT2 -0.05388802 0.00010165 -0.05524355 0.00010508 -0.05513750 0.00010310 +# +# E+PT2 -154.19367011 0.00010272 -154.13552853 0.00010623 -154.11673201 0.00010423 +# E+rPT2 -154.19310294 0.00010165 -154.13492595 0.00010508 -154.11612800 0.00010310 +# Excit. (au) 0.00000000 0.00014527 0.05814158 0.00014777 0.07693810 0.00014634 +# Excit. (eV) 0.00000000 0.00395307 1.58211363 0.00402112 2.09359317 0.00398216 +# ============ ============================= ============================= ============================= + + N_det = 12449816 + N_states = 3 + N_sop = 436271 + + * State 1 + < S^2 > = 1.385926068723376E-010 + E = -154.139214919368 + Variance = 0.296131955023124 + PT norm = 0.102591412464335 + PT2 = -5.445519196846896E-002 + rPT2 = -5.388802066353432E-002 + E+PT2 = -154.193670111336 +/- 1.027231159655063E-004 + E+rPT2 = -154.193102940031 +/- 1.016532160785893E-004 + + * State 2 + < S^2 > = 1.239974410390108E-010 + E = -154.079682401839 + Variance = 0.300781968497025 + PT norm = 0.104439876559609 + PT2 = -5.584612809366016E-002 + rPT2 = -5.524354871048995E-002 + E+PT2 = -154.135528529932 +/- 1.062303949717478E-004 + E+rPT2 = -154.134925950549 +/- 1.050841696547724E-004 + + * State 3 + < S^2 > = 2.285738929124859E-010 + E = -154.060990503628 + Variance = 0.298629344227826 + PT norm = 0.104664206433978 + PT2 = -5.574150725681493E-002 + rPT2 = -5.513749823323917E-002 + E+PT2 = -154.116732010884 +/- 1.042294873167549E-004 + E+rPT2 = -154.116128001861 +/- 1.031000677161699E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.953251752924871E-002 1.61996294754401 + Delta E = 7.822441574015215E-002 2.12859560373986 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.814158140405751E-002 1.58211363293871 + Delta E = 7.693810045180619E-002 2.09359316822290 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.817698948229122E-002 1.58307713619983 + Delta E = 7.697493817042300E-002 2.09459557399554 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.205186399817 + Vee = 149.386012438275 + Vecp = 0.000000000000000E+000 + T = 154.230139435129 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.949084862744 + Vee = 149.241439751117 + Vecp = 0.000000000000000E+000 + T = 154.178143102743 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.723400068406 + Vee = 149.136888764930 + Vecp = 0.000000000000000E+000 + T = 154.075701192804 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0612 -154.20017477 + -0.0700 -154.20108740 + -0.0768 -154.20105043 + -0.0816 -154.20127570 + -0.1117 -154.20167579 + -0.1148 -154.20493064 + -0.1657 -154.20632301 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0620 -154.14194282 0.05823195 1.58457265 + -0.0691 -154.14119935 0.05988805 1.62963752 + -0.0752 -154.14111437 0.05993606 1.63094397 + -0.0791 -154.14163042 0.05964528 1.62303148 + -0.0938 -154.16929604 0.03237975 0.88109823 + -0.1454 -154.13713335 0.06779729 1.84485886 + -0.2003 -154.14428469 0.06203832 1.68814928 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0603 -154.12299870 0.07717607 2.10006859 + -0.0663 -154.12169602 0.07939138 2.16035027 + -0.0745 -154.12125725 0.07979318 2.17128395 + -0.0885 -154.12132565 0.07995006 2.17555267 + -0.1221 -154.10382127 0.09785453 2.66275833 + -0.1531 -154.11725824 0.08767240 2.38568842 + -0.2307 -154.11159030 0.09473271 2.57780925 + =========== =================== =================== =================== + +* Number of unique beta determinants 1519388 +* Number of unique alpha determinants 1519388 + +.. >>>>> [ RES MEM : 21.251785 GB ] [ VIRT MEM : 29.794327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33518.485655 s ] [ CPU TIME: 2300132.977535 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 32549257 +* Number of threads for diagonalization 72 +* Memory(Gb) 47.65556610003114 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.1133761804 0.012442 0.127E-01 -154.0573643811 0.011648 0.113E-01 -154.0118039418 0.027491 0.244E-01 + 2 -154.1469634707 0.001045 0.168E-02 -154.0875486997 0.001102 0.124E-02 -154.0630361156 0.002270 0.208E-02 + 3 -154.1494805499 0.000297 0.277E-03 -154.0897311358 0.000331 0.201E-03 -154.0672189089 0.000389 0.301E-03 + 4 -154.1499098748 0.000103 0.543E-04 -154.0900510905 0.000102 0.459E-04 -154.0678179505 0.000099 0.522E-04 + 5 -154.1500154908 0.000031 0.117E-04 -154.0901210969 0.000030 0.118E-04 -154.0679263116 0.000027 0.976E-05 + 6 -154.1500460639 0.000011 0.385E-05 -154.0901385694 0.000008 0.217E-05 -154.0679458241 0.000012 0.220E-05 + 7 -154.1500569820 0.000003 0.130E-05 -154.0901431132 0.000002 0.509E-06 -154.0679495346 0.000006 0.723E-06 + 8 -154.1500606047 0.000001 0.357E-06 -154.0901442340 0.000001 0.133E-06 -154.0679502708 0.000003 0.279E-06 + 9 -154.1500615973 0.000000 0.919E-07 -154.0901445182 0.000000 0.316E-07 -154.0679504087 0.000002 0.119E-06 + 10 -154.1500618299 0.000000 0.190E-07 -154.0901445936 0.000000 0.829E-08 -154.0679504426 0.000000 0.453E-07 + 11 -154.1500618791 0.000000 0.353E-08 -154.0901446133 0.000000 0.189E-08 -154.0679504614 0.000000 0.113E-07 + 12 -154.1500618887 0.000000 0.672E-09 -154.0901446184 0.000000 0.543E-09 -154.0679504719 0.000000 0.293E-08 + 13 -154.1500618905 0.000000 0.130E-09 -154.0901446198 0.000000 0.157E-09 -154.0679504754 0.000000 0.736E-09 + 14 -154.1500618909 0.000000 0.285E-10 -154.0901446202 0.000000 0.498E-10 -154.0679504765 0.000000 0.202E-09 + 1 -154.1500618909 0.000000 0.285E-10 -154.0901446202 0.000000 0.498E-10 -154.0679504765 0.000000 0.202E-09 + 2 -154.1500618910 0.000000 0.103E-10 -154.0901446203 0.000000 0.208E-10 -154.0679504768 0.000000 0.665E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 58.604671 GB ] [ VIRT MEM : 67.141510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97466.475048 s ] [ CPU TIME: 6738370.097898 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.015522 GB ] [ VIRT MEM : 29.551647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97470.330245 s ] [ CPU TIME: 6738378.918948 s ] <<<<< .. + +* Energy of state 1 -154.1500618909706 +* S^2 of state 1 0.4815966098186540E-10 +* Energy of state 2 -154.0901446202654 +* S^2 of state 2 0.2580454449199270E-09 +* Energy of state 3 -154.0679504768419 +* S^2 of state 3 0.8832345270686377E-09 +* Saved determinants 32549257 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.032511 1.130911 0.8564008 + # Total weight 1.044909 1.189826 0.8564008 + +.. >>>>> [ RES MEM : 20.825897 GB ] [ VIRT MEM : 26.623302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98086.149921 s ] [ CPU TIME: 6744065.307189 s ] <<<<< .. + +* Number of generators 32031613 + +.. >>>>> [ RES MEM : 20.825897 GB ] [ VIRT MEM : 26.623302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98086.222267 s ] [ CPU TIME: 6744070.287144 s ] <<<<< .. + +* Number of selectors 32031613 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1500618909706 +* PT2 Energy denominator -154.0901446202654 +* PT2 Energy denominator -154.0679504768419 + +.. >>>>> [ RES MEM : 38.019230 GB ] [ VIRT MEM : 43.922619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98123.575394 s ] [ CPU TIME: 6745166.666721 s ] <<<<< .. + +* Number of generators 29862181 + +.. >>>>> [ RES MEM : 38.019230 GB ] [ VIRT MEM : 43.922619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98123.639316 s ] [ CPU TIME: 6745166.730434 s ] <<<<< .. + +* Number of selectors 29862181 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 30143497 +* Number of fragmented tasks 7477 +* Number of threads for PT2 72 +* Memory (Gb) 23.93063123475760 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1950900469 0.206E-02 0.2518741623 0.0084443878 1242.9713 + 4 -154.1958100056 0.152E-02 0.2556810788 0.0085833921 1406.7092 + 5 -154.1953585307 0.108E-02 0.2535371681 0.0084919979 1622.7549 + 6 -154.1952803059 0.874E-03 0.2526683596 0.0084912067 1865.6225 + 7 -154.1958215016 0.928E-03 0.2559385363 0.0085839695 2026.6420 + 8 -154.1954609545 0.883E-03 0.2548606375 0.0084898041 2238.2755 + 9 -154.1951304808 0.853E-03 0.2531269896 0.0084212521 2446.1772 + 10 -154.1946829769 0.879E-03 0.2508031367 0.0083325562 2472.8055 + 11 -154.1945603796 0.796E-03 0.2501587765 0.0083101508 2482.5081 + 12 -154.1946164142 0.726E-03 0.2503060179 0.0083242034 2604.5854 + 13 -154.1945162571 0.670E-03 0.2498678625 0.0083035910 2610.8494 + 14 -154.1945415363 0.629E-03 0.2500145145 0.0083079096 2878.0701 + 15 -154.1946848404 0.602E-03 0.2505545589 0.0083449635 2904.4263 + 17 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================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 38.087528 GB ] [ VIRT MEM : 50.193974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107471.064411 s ] [ CPU TIME: 7399027.255470 s ] <<<<< .. + +* Number of generators 29744841 + +.. >>>>> [ RES MEM : 38.087528 GB ] [ VIRT MEM : 50.193974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107471.125951 s ] [ CPU TIME: 7399027.316805 s ] <<<<< .. + +* Number of selectors 29744841 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 30054400 +* Number of fragmented tasks 8458 +* Number of threads for PT2 72 +* Memory (Gb) 23.92220782514661 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1355178025 0.115E-02 0.2519245246 0.0086055111 1231.3542 + 4 -154.1352193902 0.892E-03 0.2498807573 0.0085551921 1499.0899 + 5 -154.1352493541 0.647E-03 0.2507125527 0.0085383246 1729.0059 + 6 -154.1352017136 0.524E-03 0.2504644629 0.0085249098 1965.3128 + 7 -154.1355501476 0.570E-03 0.2521072509 0.0085963879 2138.0419 + 8 -154.1357955586 0.535E-03 0.2538361387 0.0086308869 2359.9898 + 9 -154.1356387473 0.493E-03 0.2529947270 0.0086014672 2531.5984 + 10 -154.1355259688 0.458E-03 0.2522515039 0.0085834192 2561.5934 + 12 -154.1355847985 0.414E-03 0.2528275667 0.0085881189 2754.8709 + 14 -154.1357269397 0.349E-03 0.2534842813 0.0086208753 2923.8661 + 15 -154.1356699495 0.329E-03 0.2531211822 0.0086107191 3043.2945 + 18 -154.1353231506 0.400E-03 0.2511036205 0.0085493138 3163.7268 + 19 -154.1353044973 0.376E-03 0.2508439908 0.0085518765 3330.1599 + 20 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0.928E-04 0.2558460657 0.0087026558 9828.8107 + 442 -154.1361417348 0.923E-04 0.2557645402 0.0087001479 9860.8933 + 446 -154.1361480745 0.925E-04 0.2558044347 0.0087011599 9917.9917 + 459 -154.1361616228 0.911E-04 0.2558608062 0.0087041802 9920.4528 + 460 -154.1361521178 0.914E-04 0.2558096361 0.0087023964 9995.6460 + 481 -154.1361484316 0.889E-04 0.2557614887 0.0087023224 10011.0657 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 36.651390 GB ] [ VIRT MEM : 47.628372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117628.041051 s ] [ CPU TIME: 8109746.221374 s ] <<<<< .. + +* Number of generators 28783490 + +.. >>>>> [ RES MEM : 36.651390 GB ] [ VIRT MEM : 47.628372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117628.100533 s ] [ CPU TIME: 8109746.280655 s ] <<<<< .. + +* Number of selectors 28783490 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 29035523 +* Number of fragmented tasks 6641 +* Number of threads for PT2 72 +* Memory (Gb) 23.85319595150650 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1178373875 0.122E-02 0.2747645545 0.0095280182 1179.3164 + 4 -154.1177089446 0.849E-03 0.2737014679 0.0095117510 1457.2944 + 5 -154.1176815941 0.647E-03 0.2726710660 0.0095404937 1528.7602 + 6 -154.1178221240 0.529E-03 0.2737243659 0.0095571877 1698.1362 + 7 -154.1182652661 0.647E-03 0.2759985953 0.0096446676 1874.6564 + 8 -154.1181271930 0.584E-03 0.2754323751 0.0096153685 2003.0083 + 9 -154.1176125520 0.741E-03 0.2719830468 0.0095368155 2239.2109 + 12 -154.1174096525 0.559E-03 0.2707665673 0.0094998522 2379.2294 + 14 -154.1173516767 0.510E-03 0.2705623549 0.0094833996 2469.3153 + 15 -154.1172172390 0.496E-03 0.2698258811 0.0094567443 2580.0450 + 18 -154.1168575646 0.485E-03 0.2675236054 0.0093991946 2673.1206 + 19 -154.1168334234 0.459E-03 0.2674064038 0.0093952555 2772.0973 + 20 -154.1168161708 0.435E-03 0.2675122497 0.0093864217 2849.8372 + 23 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+ 43 -154.1166040477 0.340E-03 0.2667532205 0.0093372272 3836.7775 + 44 -154.1166652742 0.334E-03 0.2670592223 0.0093493969 3855.0339 + 45 -154.1166284237 0.325E-03 0.2668294386 0.0093438962 3918.7662 + 47 -154.1166332934 0.316E-03 0.2668194942 0.0093462986 3947.1045 + 48 -154.1165536806 0.307E-03 0.2663912784 0.0093311199 3954.4412 + 49 -154.1166065666 0.304E-03 0.2666312660 0.0093427147 3960.1597 + 50 -154.1167426241 0.328E-03 0.2673167208 0.0093704526 3994.9622 + 53 -154.1168466789 0.315E-03 0.2679875927 0.0093860970 3995.9636 + 54 -154.1168483214 0.308E-03 0.2679911722 0.0093863803 4041.3266 + 55 -154.1168159324 0.304E-03 0.2677758059 0.0093812322 4065.9340 + 58 -154.1168463869 0.288E-03 0.2680036814 0.0093844395 4119.7382 + 62 -154.1169619569 0.292E-03 0.2686307510 0.0094066416 4128.9702 + 63 -154.1169853750 0.289E-03 0.2688244195 0.0094096533 4140.6659 + 64 -154.1169159001 0.292E-03 0.2684190661 0.0093975210 4144.8240 + 65 -154.1168802934 0.290E-03 0.2682093807 0.0093915326 4194.3713 + 68 -154.1168644676 0.285E-03 0.2680836482 0.0093896523 4195.8830 + 69 -154.1168748565 0.281E-03 0.2680866179 0.0093935056 4230.0688 + 71 -154.1168720589 0.273E-03 0.2680738307 0.0093928729 4233.8339 + 73 -154.1168671327 0.272E-03 0.2680285676 0.0093920817 4263.4996 + 74 -154.1168653268 0.268E-03 0.2680607502 0.0093905793 4296.1170 + 75 -154.1168371348 0.268E-03 0.2679437036 0.0093840875 4322.0383 + 76 -154.1168554405 0.265E-03 0.2680921816 0.0093862361 4350.9392 + 78 -154.1168992276 0.262E-03 0.2683386444 0.0093942162 4372.7314 + 80 -154.1169145088 0.256E-03 0.2685307041 0.0093935006 4384.1292 + 81 -154.1168974685 0.254E-03 0.2684657740 0.0093894433 4412.8717 + 83 -154.1169348733 0.249E-03 0.2686132197 0.0093979924 4440.0102 + 85 -154.1169499792 0.243E-03 0.2687892697 0.0093983496 4449.3847 + 86 -154.1169829943 0.242E-03 0.2689502313 0.0094049142 4461.4898 + 87 -154.1169668599 0.240E-03 0.2688743836 0.0094015639 4508.7914 + 89 -154.1170031854 0.236E-03 0.2690873253 0.0094076776 4532.5224 + 91 -154.1169953513 0.233E-03 0.2690719933 0.0094053267 4555.0451 + 92 -154.1169513738 0.229E-03 0.2687766434 0.0093991129 4617.4533 + 97 -154.1169210705 0.221E-03 0.2685612837 0.0093945369 4621.3872 + 100 -154.1169675928 0.217E-03 0.2688338451 0.0094025005 4624.4755 + 101 -154.1169709768 0.215E-03 0.2688429982 0.0094035404 4639.8435 + 103 -154.1169669344 0.211E-03 0.2688136414 0.0094031047 4688.3141 + 104 -154.1169554679 0.209E-03 0.2687465888 0.0094011800 4695.2153 + 105 -154.1169936288 0.211E-03 0.2689948002 0.0094071962 4733.3603 + 107 -154.1170245202 0.203E-03 0.2691289222 0.0094139939 4747.1562 + 109 -154.1170070534 0.199E-03 0.2690036417 0.0094115072 4752.2798 + 110 -154.1170285312 0.199E-03 0.2691599227 0.0094143441 4771.9346 + 111 -154.1169937269 0.200E-03 0.2689922240 0.0094072462 4788.8768 + 112 -154.1169973257 0.198E-03 0.2689924181 0.0094084881 4806.1674 + 113 -154.1170066809 0.197E-03 0.2690685815 0.0094093927 4824.1575 + 114 -154.1169907233 0.195E-03 0.2689165664 0.0094084735 4843.1012 + 115 -154.1169669314 0.195E-03 0.2687816665 0.0094041162 4849.9992 + 118 -154.1169240172 0.192E-03 0.2685533505 0.0093956457 4857.4247 + 120 -154.1168949234 0.190E-03 0.2684101759 0.0093898214 4907.7935 + 123 -154.1169659291 0.188E-03 0.2688008178 0.0094032015 4927.1562 + 124 -154.1169819195 0.187E-03 0.2689036088 0.0094057489 4944.7144 + 125 -154.1169833010 0.186E-03 0.2689348024 0.0094052688 4992.1674 + 127 -154.1169770454 0.183E-03 0.2688854156 0.0094045498 5014.2142 + 131 -154.1170255301 0.187E-03 0.2690658583 0.0094164163 5023.4364 + 133 -154.1170598928 0.187E-03 0.2692032808 0.0094245733 5030.3461 + 134 -154.1170391241 0.187E-03 0.2691049089 0.0094202615 5068.2905 + 136 -154.1170258287 0.185E-03 0.2690379350 0.0094178044 5077.8692 + 137 -154.1170606438 0.187E-03 0.2692585420 0.0094235486 5117.2101 + 141 -154.1170747579 0.186E-03 0.2693326264 0.0094263276 5133.1529 + 142 -154.1171008480 0.185E-03 0.2695302065 0.0094294191 5176.8472 + 143 -154.1170987915 0.184E-03 0.2695324368 0.0094286937 5178.5997 + 145 -154.1170933259 0.181E-03 0.2694973668 0.0094277113 5212.1678 + 148 -154.1170640581 0.178E-03 0.2693330978 0.0094222381 5228.6126 + 152 -154.1170499586 0.174E-03 0.2692221672 0.0094207959 5255.4680 + 153 -154.1170415575 0.173E-03 0.2691734489 0.0094192267 5313.9315 + 156 -154.1170235353 0.169E-03 0.2690918015 0.0094153322 5342.8516 + 157 -154.1170454353 0.170E-03 0.2692265309 0.0094189828 5383.6024 + 161 -154.1170724637 0.167E-03 0.2693855752 0.0094235519 5389.5663 + 163 -154.1170636719 0.166E-03 0.2693235134 0.0094223293 5402.4298 + 165 -154.1170586455 0.164E-03 0.2693087155 0.0094209753 5420.3862 + 167 -154.1170658204 0.163E-03 0.2693683323 0.0094216741 5456.8154 + 169 -154.1170596772 0.162E-03 0.2693503098 0.0094200173 5463.3465 + 170 -154.1170719182 0.161E-03 0.2694320209 0.0094219134 5498.2473 + 172 -154.1170414326 0.161E-03 0.2692573785 0.0094164054 5505.6212 + 173 -154.1170367790 0.160E-03 0.2692272974 0.0094155993 5551.8038 + 177 -154.1170136545 0.159E-03 0.2690604864 0.0094121822 5569.5334 + 179 -154.1170103285 0.157E-03 0.2690469642 0.0094114617 5588.4997 + 181 -154.1170084979 0.156E-03 0.2690491300 0.0094107350 5607.5998 + 182 -154.1170042093 0.155E-03 0.2690483277 0.0094092524 5629.8065 + 187 -154.1169785692 0.151E-03 0.2689155551 0.0094043287 5648.1442 + 188 -154.1169893145 0.150E-03 0.2689898190 0.0094059396 5651.2597 + 189 -154.1169764882 0.150E-03 0.2689264311 0.0094033628 5669.7338 + 190 -154.1169663278 0.150E-03 0.2688773470 0.0094012921 5689.3574 + 191 -154.1169726713 0.149E-03 0.2689106902 0.0094025024 5706.1084 + 192 -154.1169609423 0.149E-03 0.2688430294 0.0094003879 5716.6581 + 197 -154.1169761176 0.147E-03 0.2689285989 0.0094031009 5739.4304 + 198 -154.1169959091 0.147E-03 0.2690379677 0.0094067300 5762.1313 + 201 -154.1170008213 0.145E-03 0.2690647812 0.0094076314 5779.5190 + 203 -154.1170077074 0.144E-03 0.2691089581 0.0094087262 5796.1242 + 207 -154.1170606897 0.144E-03 0.2694172514 0.0094182261 5816.1264 + 212 -154.1170741163 0.145E-03 0.2694851638 0.0094210950 5847.8173 + 214 -154.1171095724 0.146E-03 0.2696874093 0.0094275307 5877.1255 + 218 -154.1171003249 0.144E-03 0.2696207886 0.0094260518 5919.9476 + 223 -154.1171175417 0.141E-03 0.2697115545 0.0094295857 5928.7352 + 226 -154.1171306660 0.141E-03 0.2697651438 0.0094325319 5933.0795 + 228 -154.1171335722 0.141E-03 0.2697731250 0.0094334539 5997.2127 + 231 -154.1171466548 0.140E-03 0.2698628859 0.0094353659 5998.5924 + 232 -154.1171428564 0.140E-03 0.2698532110 0.0094341936 6020.7942 + 241 -154.1171378382 0.137E-03 0.2697611544 0.0094349440 6049.8585 + 245 -154.1171441532 0.136E-03 0.2697737858 0.0094366950 6065.3584 + 247 -154.1171267524 0.136E-03 0.2696613140 0.0094339676 6072.5516 + 248 -154.1171322879 0.135E-03 0.2696835422 0.0094352931 6088.8560 + 251 -154.1171169869 0.135E-03 0.2696038331 0.0094324404 6100.0192 + 253 -154.1170965609 0.134E-03 0.2695039826 0.0094283208 6128.8565 + 257 -154.1170840915 0.133E-03 0.2694420618 0.0094258201 6134.5839 + 258 -154.1170969614 0.133E-03 0.2695053503 0.0094284541 6171.5159 + 259 -154.1170941128 0.132E-03 0.2694764710 0.0094283076 6188.9371 + 260 -154.1171023509 0.132E-03 0.2695291083 0.0094296315 6197.4273 + 266 -154.1170940700 0.130E-03 0.2694797388 0.0094282199 6228.5799 + 267 -154.1171023494 0.129E-03 0.2695294606 0.0094295958 6258.2530 + 270 -154.1170976531 0.128E-03 0.2694944251 0.0094289755 6260.0108 + 272 -154.1170823671 0.127E-03 0.2694165860 0.0094260357 6274.1112 + 275 -154.1170944124 0.126E-03 0.2694868248 0.0094281351 6295.7322 + 281 -154.1170966315 0.125E-03 0.2694811320 0.0094291596 6304.7398 + 287 -154.1170915360 0.122E-03 0.2694572339 0.0094282546 6330.4752 + 288 -154.1170896091 0.122E-03 0.2694443081 0.0094280093 6384.2012 + 293 -154.1170775887 0.121E-03 0.2693788849 0.0094256674 6398.7656 + 297 -154.1170739413 0.120E-03 0.2693554592 0.0094249662 6403.4041 + 298 -154.1170713351 0.119E-03 0.2693327620 0.0094246922 6428.9736 + 305 -154.1170948199 0.120E-03 0.2694423936 0.0094296247 6431.1458 + 306 -154.1170973032 0.119E-03 0.2694468161 0.0094303568 6454.4072 + 307 -154.1170937825 0.119E-03 0.2694341789 0.0094295152 6461.7650 + 310 -154.1171013010 0.119E-03 0.2694725745 0.0094309328 6475.9849 + 311 -154.1171010142 0.118E-03 0.2694727735 0.0094308259 6486.5413 + 316 -154.1170877336 0.117E-03 0.2694086039 0.0094279961 6500.8880 + 317 -154.1171122764 0.119E-03 0.2695335846 0.0094328941 6541.4984 + 320 -154.1171100278 0.119E-03 0.2695169261 0.0094326007 6547.3773 + 325 -154.1170980578 0.117E-03 0.2694673270 0.0094297758 6553.6393 + 328 -154.1170930331 0.116E-03 0.2694248812 0.0094291959 6565.5934 + 329 -154.1170927605 0.116E-03 0.2694335687 0.0094288405 6570.3588 + 330 -154.1170998891 0.116E-03 0.2694745387 0.0094300891 6591.1501 + 335 -154.1171299656 0.115E-03 0.2696561712 0.0094352342 6592.4833 + 338 -154.1171256703 0.115E-03 0.2696406481 0.0094342144 6614.5152 + 342 -154.1171200887 0.113E-03 0.2696231653 0.0094327750 6625.3580 + 343 -154.1171154208 0.113E-03 0.2696011016 0.0094318053 6635.1687 + 346 -154.1171081106 0.112E-03 0.2695640722 0.0094303114 6637.2549 + 347 -154.1171002925 0.112E-03 0.2695027478 0.0094294306 6675.8992 + 356 -154.1171262032 0.110E-03 0.2696333039 0.0094345080 6690.1343 + 357 -154.1171245991 0.109E-03 0.2696343763 0.0094339024 6694.7743 + 361 -154.1171266739 0.108E-03 0.2696637622 0.0094338636 6713.1248 + 367 -154.1171344963 0.107E-03 0.2697068037 0.0094351660 6722.1852 + 371 -154.1171249859 0.107E-03 0.2696670869 0.0094330582 6732.6652 + 372 -154.1171285133 0.107E-03 0.2696904047 0.0094336138 6746.2012 + 375 -154.1171341693 0.106E-03 0.2697189413 0.0094347714 6755.8464 + 377 -154.1171316137 0.106E-03 0.2697046346 0.0094342600 6758.6431 + 378 -154.1171250693 0.106E-03 0.2696664831 0.0094330710 6769.9319 + 380 -154.1171292916 0.105E-03 0.2696911612 0.0094339002 6787.0189 + 382 -154.1171269604 0.105E-03 0.2696757917 0.0094335110 6794.7210 + 384 -154.1171184952 0.105E-03 0.2696278843 0.0094319263 6818.8901 + 387 -154.1171443810 0.105E-03 0.2697707418 0.0094367053 6833.4317 + 388 -154.1171555501 0.104E-03 0.2698424440 0.0094385106 6837.4159 + 392 -154.1171624153 0.104E-03 0.2698764092 0.0094398871 6854.8648 + 395 -154.1171677575 0.103E-03 0.2699016782 0.0094408732 6878.2698 + 403 -154.1171451762 0.102E-03 0.2697859612 0.0094364026 6887.6291 + 405 -154.1171599686 0.102E-03 0.2698674668 0.0094391777 6898.3196 + 410 -154.1171700825 0.102E-03 0.2699319688 0.0094407638 6906.2197 + 411 -154.1171649720 0.101E-03 0.2699031281 0.0094398513 6924.8703 + 418 -154.1171634958 0.998E-04 0.2698934983 0.0094394741 6951.6490 + 420 -154.1171520569 0.997E-04 0.2698272683 0.0094373830 6955.5887 + 421 -154.1171529564 0.995E-04 0.2698379514 0.0094373477 6977.8237 + 423 -154.1171469576 0.992E-04 0.2698139343 0.0094359927 6985.6981 + 430 -154.1171319909 0.980E-04 0.2697313167 0.0094332817 7015.5833 + 431 -154.1171388501 0.980E-04 0.2697715270 0.0094344976 7089.7367 +========== ================= =========== =============== =============== ================= + n_d = 56376966 + Using pt2-matching weight in selection + # PT2 weight 1.032511 1.130911 0.8564008 + # Total weight 1.044909 1.189826 0.8564008 + +.. >>>>> [ RES MEM : 33.120800 GB ] [ VIRT MEM : 44.409275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124885.773105 s ] [ CPU TIME: 8611455.355120 s ] <<<<< .. + +* Number of generators 32031613 + +.. >>>>> [ RES MEM : 33.120800 GB ] [ VIRT MEM : 44.409275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124885.842012 s ] [ CPU TIME: 8611455.423812 s ] <<<<< .. + +* Number of selectors 32031613 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7986727 1.035290 1.209398 + # Total weight 0.8082632 1.089223 1.209398 +* Correlation ratio 0.9255254143735723 + +Summary at N_det = 32549257 +----------------------------------- + +# ============ ============================= ============================= ============================= + State 1 State 2 State 3 +# ============ ============================= ============================= ============================= +# E -154.15006189 -154.09014462 -154.06795048 +# Excit. (au) 0.00000000 0.05991727 0.08211141 +# Excit. (eV) 0.00000000 1.63043262 2.23436626 +# PT2 -0.04468123 0.00008548 -0.04600163 0.00008845 -0.04918860 0.00009082 +# rPT2 -0.04431115 0.00008478 -0.04560478 0.00008769 -0.04872889 0.00008997 +# +# E+PT2 -154.19474312 0.00008548 -154.13614625 0.00008845 -154.11713908 0.00009082 +# E+rPT2 -154.19437304 0.00008478 -154.13574940 0.00008769 -154.11667936 0.00008997 +# Excit. (au) 0.00000000 0.00012089 0.05859687 0.00012301 0.07760404 0.00012472 +# Excit. (eV) 0.00000000 0.00328968 1.59450270 0.00334721 2.11171442 0.00339392 +# ============ ============================= ============================= ============================= + + N_det = 32549257 + N_states = 3 + N_sop = 1129011 + + * State 1 + < S^2 > = 4.815966098186540E-011 + E = -154.150061890971 + Variance = 0.251011110912720 + PT norm = 9.138854810740583E-002 + PT2 = -4.468123268607216E-002 + rPT2 = -4.431115185137032E-002 + E+PT2 = -154.194743123657 +/- 8.548465008677373E-005 + E+rPT2 = -154.194373042822 +/- 8.477660716234096E-005 + + * State 2 + < S^2 > = 2.580454449199270E-010 + E = -154.090144620265 + Variance = 0.255743839639059 + PT norm = 9.328477449464981E-002 + PT2 = -4.600163230863109E-002 + rPT2 = -4.560477729502020E-002 + E+PT2 = -154.136146252574 +/- 8.844924435181620E-005 + E+rPT2 = -154.135749397560 +/- 8.768619477488790E-005 + + * State 3 + < S^2 > = 8.832345270686377E-010 + E = -154.067950476842 + Variance = 0.269778390338787 + PT norm = 9.712964152233303E-002 + PT2 = -4.918860296281839E-002 + rPT2 = -4.872888649710121E-002 + E+PT2 = -154.117139079805 +/- 9.082113062696522E-005 + E+rPT2 = -154.116679363339 +/- 8.997231674184986E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.991727070519914E-002 1.63043261882380 + Delta E = 8.211141412868983E-002 2.23436625863448 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.859687108264022E-002 1.59450270096931 + Delta E = 7.760404385194361E-002 2.11171441822470 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.862364526154806E-002 1.59523126377132 + Delta E = 7.769367948296235E-002 2.11415352893354 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.228055788231 + Vee = 149.370830303026 + Vecp = 0.000000000000000E+000 + T = 154.257343987190 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.950419234625 + Vee = 149.212913046863 + Vecp = 0.000000000000000E+000 + T = 154.197541960453 + + State 3 + --------- + + Vnn = 99.4498196070447 + Ven = -556.720152982583 + Vee = 149.114371120648 + Vecp = 0.000000000000000E+000 + T = 154.088011778048 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0539 -154.20024967 + -0.0612 -154.20022262 + -0.0700 -154.20065788 + -0.0768 -154.20074187 + -0.0816 -154.20092908 + -0.1117 -154.20137844 + -0.1148 -154.20393938 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0552 -154.13964545 0.06060423 1.64912567 + -0.0620 -154.14041556 0.05980706 1.62743362 + -0.0691 -154.14054650 0.06011138 1.63571462 + -0.0752 -154.14065925 0.06008261 1.63493185 + -0.0791 -154.14102820 0.05990088 1.62998660 + -0.0938 -154.15920082 0.04217762 1.14771189 + -0.1454 -154.13845831 0.06548107 1.78183143 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0551 -154.12087173 0.07937795 2.15998478 + -0.0603 -154.12171344 0.07850918 2.13634452 + -0.0663 -154.12149971 0.07915817 2.15400439 + -0.0745 -154.12129418 0.07944769 2.16188261 + -0.0885 -154.12132948 0.07959960 2.16601641 + -0.1221 -154.10675714 0.09462130 2.57477776 + -0.1531 -154.11744673 0.08649265 2.35358573 + =========== =================== =================== =================== + +* Number of unique beta determinants 2929395 +* Number of unique alpha determinants 2929395 + +.. >>>>> [ RES MEM : 50.648716 GB ] [ VIRT MEM : 62.104832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149620.301364 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 3 +* Number of states in diagonalization 4 +* Number of determinants 83809007 +* Number of threads for diagonalization 72 +* Memory(Gb) 113.5575243681669 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 1 -154.0941012776 0.037094 0.413E-01 -154.0529297422 0.023278 0.223E-01 -153.9756557269 0.054452 0.420E-01 + 2 -154.1507262669 0.005677 0.408E-02 -154.0956535630 0.002530 0.356E-02 -154.0673469215 0.005008 0.326E-02 + 3 -154.1591654464 0.001351 0.591E-03 -154.1003481682 0.000923 0.513E-03 -154.0755055923 0.000979 0.480E-03 + 4 -154.1606615467 0.000273 0.167E-03 -154.1011585185 0.000385 0.137E-03 -154.0766129492 0.000245 0.898E-04 + 5 -154.1609473007 0.000073 0.380E-04 -154.1013803218 0.000105 0.265E-04 -154.0768131314 0.000070 0.196E-04 + 6 -154.1610151794 0.000026 0.773E-05 -154.1014459883 0.000026 0.800E-05 -154.0768560249 0.000033 0.450E-05 + 7 -154.1610348770 0.000009 0.239E-05 -154.1014653797 0.000006 0.204E-05 -154.0768664227 0.000026 0.129E-05 + 8 -154.1610413627 0.000003 0.701E-06 -154.1014703424 0.000001 0.521E-06 -154.0768693120 0.000028 0.374E-06 + 9 -154.1610436692 0.000001 0.243E-06 -154.1014715884 0.000000 0.122E-06 -154.0768701642 0.000031 0.180E-06 + 10 -154.1610443934 0.000000 0.663E-07 -154.1014719018 0.000000 0.299E-07 -154.0768701223 0.000031 0.185E-06 + 11 -154.1610445797 0.000000 0.171E-07 -154.1014719785 0.000000 0.796E-08 -154.0768693664 0.000019 0.257E-06 + 12 -154.1610446248 0.000000 0.398E-08 -154.1014719983 0.000000 0.256E-08 -154.0768689354 0.000005 0.395E-06 + 13 -154.1610446352 0.000000 0.865E-09 -154.1014720042 0.000000 0.897E-09 -154.0768691640 0.000001 0.115E-06 + 1 -154.1610446352 0.000000 0.865E-09 -154.1014720041 0.000000 0.897E-09 -154.0768691640 0.000001 0.115E-06 + 2 -154.1610446372 0.000000 0.339E-09 -154.1014720058 0.000000 0.407E-09 -154.0768693465 0.000001 0.500E-07 + 3 -154.1610446381 0.000000 0.107E-09 -154.1014720067 0.000000 0.192E-09 -154.0768694429 0.000001 0.240E-07 + 4 -154.1610446384 0.000000 0.329E-10 -154.1014720071 0.000000 0.650E-10 -154.0768694895 0.000001 0.189E-07 + 5 -154.1610446385 0.000000 0.963E-11 -154.1014720073 0.000000 0.200E-10 -154.0768695013 0.000001 0.208E-07 + 6 -154.1610446385 0.000000 0.283E-11 -154.1014720073 0.000000 0.738E-11 -154.0768694870 0.000001 0.282E-07 + 7 -154.1610446385 0.000000 0.822E-12 -154.1014720073 0.000000 0.279E-11 -154.0768694593 0.000000 0.230E-07 + 8 -154.1610446385 0.000000 0.243E-12 -154.1014720073 0.000000 0.757E-12 -154.0768694632 0.000000 0.485E-08 + 9 -154.1610446385 0.000000 0.601E-13 -154.1014720074 0.000000 0.217E-12 -154.0768694722 0.000000 0.128E-08 + 10 -154.1610446385 -0.000000 0.132E-13 -154.1014720074 0.000000 0.562E-13 -154.0768694750 0.000000 0.319E-09 + 11 -154.1610446385 -0.000000 0.284E-14 -154.1014720074 -0.000000 0.136E-13 -154.0768694758 0.000000 0.720E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 140.574871 GB ] [ VIRT MEM : 152.023792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733675.635772 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 50.033161 GB ] [ VIRT MEM : 61.480316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733684.976350 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1610446385143 +* S^2 of state 1 -0.1537687598704006E-12 +* Energy of state 2 -154.1014720074325 +* S^2 of state 2 -0.9476573824589641E-13 +* Energy of state 3 -154.0768694757891 +* S^2 of state 3 0.3654923923377227E-09 +* Saved determinants 83809007 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7986727 1.035290 1.209398 + # Total weight 0.8113962 1.092937 1.209398 + +.. >>>>> [ RES MEM : 49.286674 GB ] [ VIRT MEM : 55.451107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735262.906962 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 82369930 + +.. >>>>> [ RES MEM : 49.286674 GB ] [ VIRT MEM : 55.451107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735263.091848 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 82369930 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1610446385143 +* PT2 Energy denominator -154.1014720074325 +* PT2 Energy denominator -154.0768694757891 + +.. >>>>> [ RES MEM : 94.112144 GB ] [ VIRT MEM : 100.616474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735364.570838 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 76232496 + +.. >>>>> [ RES MEM : 94.112144 GB ] [ VIRT MEM : 100.616474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735364.735081 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 76232496 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 76523572 +* Number of fragmented tasks 7857 +* Number of threads for PT2 72 +* Memory (Gb) 47.10426702320576 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= diff --git a/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..a9500b1 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.scf.out @@ -0,0 +1,325 @@ +Date: 10/02/2021 21:30:22 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.80:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001113 s ] [ CPU TIME: 0.060897 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064534 s ] [ CPU TIME: 1.084804 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084809 s ] [ CPU TIME: 2.157230 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093707 s ] [ CPU TIME: 2.622088 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097940 s ] [ CPU TIME: 2.837238 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100807 s ] [ CPU TIME: 2.981789 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105100 s ] [ CPU TIME: 3.206938 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020096 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113563 s ] [ CPU TIME: 3.654965 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020126 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116155 s ] [ CPU TIME: 3.792840 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118808 s ] [ CPU TIME: 3.933948 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121764 s ] [ CPU TIME: 4.090351 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + * mo_label Natural +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173083 s ] [ CPU TIME: 6.991468 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191108 s ] [ CPU TIME: 8.071568 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191888 s ] [ CPU TIME: 8.119191 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195295 s ] [ CPU TIME: 8.328086 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199525 s ] [ CPU TIME: 8.588228 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199816 s ] [ CPU TIME: 8.606796 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213535 s ] [ CPU TIME: 9.482334 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022758 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214306 s ] [ CPU TIME: 9.531399 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022984 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239032 s ] [ CPU TIME: 11.109298 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240284 s ] [ CPU TIME: 11.188516 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023232 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241097 s ] [ CPU TIME: 11.240442 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 86.5301740000000 s + wall time : 1.54084300994873 s ( x 56.1576834507489 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091400 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.822498 s ] [ CPU TIME: 100.596317 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.825719 s ] [ CPU TIME: 100.816518 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.826352 s ] [ CPU TIME: 100.861885 s ] <<<<< .. + +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091579 GB ] [ VIRT MEM : 5.276035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.826992 s ] [ CPU TIME: 100.906799 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097256 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.830317 s ] [ CPU TIME: 101.130072 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.831875 s ] [ CPU TIME: 101.239776 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.832696 s ] [ CPU TIME: 101.297470 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.833374 s ] [ CPU TIME: 101.345740 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.097836 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.833733 s ] [ CPU TIME: 101.370908 s ] <<<<< .. + + Energy of the guess = -153.593863320636 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5988995194 -0.0050361987 0.0121340541 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098450 GB ] [ VIRT MEM : 5.378887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.858149 s ] [ CPU TIME: 103.090260 s ] <<<<< .. + + 2 -153.5993184177 -0.0004188983 0.0065403111 0.0000000000 2 + 3 -153.5993822910 -0.0000638734 0.0014018241 0.0000000000 3 + 4 -153.5993882877 -0.0000059967 0.0006041527 0.0000000000 4 + 5 -153.5993890258 -0.0000007381 0.0008556124 0.5000000000 0 + 6 -153.5993892261 -0.0000002003 0.0003195187 0.2500000000 1 + 7 -153.5993893682 -0.0000001422 0.0002280996 0.1250000000 0 + 8 -153.5993894555 -0.0000000872 0.0001434600 0.0625000000 1 + 9 -153.5993894946 -0.0000000391 0.0000782035 0.0312500000 0 + 10 -153.5993895075 -0.0000000130 0.0000383543 0.0156250000 1 + 11 -153.5993895111 -0.0000000035 0.0000176406 0.0078125000 0 + 12 -153.5993895120 -0.0000000009 0.0000078714 0.0039062500 1 + 13 -153.5993895123 -0.0000000003 0.0000054102 0.0019531250 0 + 14 -153.5993895125 -0.0000000002 0.0000050372 0.0009765625 1 + 15 -153.5993895126 -0.0000000001 0.0000046968 0.0004882812 0 + 16 -153.5993895127 -0.0000000001 0.0000043832 0.0002441406 1 + 17 -153.5993895128 -0.0000000001 0.0000040927 0.0001220703 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.106701 GB ] [ VIRT MEM : 5.379070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.153737 s ] [ CPU TIME: 320.280496 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2582130055 + 2 -11.2574246484 + 3 -11.2571931629 + 4 -11.2564069101 + 5 -1.1810993839 + 6 -0.8822358111 + 7 -0.8765086056 + 8 -0.7110170232 + 9 -0.7097069957 + 10 -0.5532126993 + 11 -0.5256075505 + 12 -0.5186928338 + 13 -0.4774933849 + 14 -0.2324522988 + 15 0.0308223177 + 16 0.0808021308 + 17 0.0855869585 + 18 0.0859007723 + 19 0.1015334073 + 20 0.1321082635 + 21 0.1395712634 + 22 0.1621307470 + 23 0.1688031766 + 24 0.1697767986 + 25 0.1699055268 + 26 0.1750246938 + 27 0.1806473502 + 28 0.2192980987 + 29 0.2496253728 + 30 0.2519490065 + 31 0.2897502575 + 32 0.3032290941 + 33 0.3457430579 + 34 0.3823558544 + 35 0.3908670895 + 36 0.4019257649 + 37 0.4489032139 + 38 0.4577708348 + 39 0.5239539062 + 40 0.7807133462 + 41 0.8095481202 + 42 0.8798443848 + 43 0.9198551714 + 44 0.9369595099 + 45 0.9396366882 + 46 0.9506154538 + 47 0.9540462748 + 48 0.9938006700 + 49 1.0279730063 + 50 1.0860991081 + 51 1.1282350415 + 52 1.1331850447 + 53 1.1544277000 + 54 1.2354162216 + 55 1.2492301010 + 56 1.2615739874 + 57 1.4862947479 + 58 1.4884987714 + 59 1.4897282066 + 60 1.5624843713 + 61 1.5828334240 + 62 1.8064649073 + 63 1.8094999967 + 64 1.8900276249 + 65 1.9029418316 + 66 2.1567140326 + 67 2.2903174418 + 68 2.2934629264 + 69 2.2966235997 + 70 2.4888396210 + 71 2.4947237854 + 72 2.6322453426 + 73 2.7388078543 + 74 2.7476784038 + 75 2.7483539738 + 76 2.9866338919 + 77 2.9898932885 + 78 2.9938804605 + 79 3.2835795616 + 80 3.4109894255 +======== ================ + + +.. >>>>> [ RES MEM : 0.107014 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.157810 s ] [ CPU TIME: 320.549485 s ] <<<<< .. + +* SCF energy -153.5993895128212 + +.. >>>>> [ RES MEM : 0.107159 GB ] [ VIRT MEM : 5.553394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.252753 s ] [ CPU TIME: 326.751714 s ] <<<<< .. + +Wall time: 0:00:09 + diff --git a/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fc.out b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fci.out b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fci.out new file mode 100644 index 0000000..a9b691e --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.fci.out @@ -0,0 +1,5654 @@ +Date: 17/03/2021 09:01:23 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.53:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043037 s ] [ CPU TIME: 2.603020 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044997 s ] [ CPU TIME: 2.721083 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048864 s ] [ CPU TIME: 2.958435 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053497 s ] [ CPU TIME: 3.246225 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102754 s ] [ CPU TIME: 6.461096 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137060 s ] [ CPU TIME: 8.812313 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183728 s ] [ CPU TIME: 12.044270 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213724 s ] [ CPU TIME: 14.132902 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242709 s ] [ CPU TIME: 16.162303 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247855 s ] [ CPU TIME: 16.522439 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337513 s ] [ CPU TIME: 20.504160 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.340375 s ] [ CPU TIME: 20.694942 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344284 s ] [ CPU TIME: 20.957846 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346754 s ] [ CPU TIME: 21.123326 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 88.8693570000000 s + wall time : 1.56269502639771 s ( x 56.8692902317991 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072315 GB ] [ VIRT MEM : 5.167683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.833796 s ] [ CPU TIME: 105.685541 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 20.23809 % in 3.07613706588745 s 54.5102996826172 MB + Molecular integrals provided: + Size of MO map 54.3677062988281 MB + Number of MO integrals: 2820443 + cpu time : 237.402568000000 s + wall time : 3.47925901412964 s ( x 68.2336575218698 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.292096 s ] [ CPU TIME: 342.950155 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.293769 s ] [ CPU TIME: 343.067806 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.311375 s ] [ CPU TIME: 344.297570 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.312024 s ] [ CPU TIME: 344.344359 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.534515 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.319417 s ] [ CPU TIME: 344.859498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362099 s ] [ CPU TIME: 347.809736 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362752 s ] [ CPU TIME: 347.856049 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.535362 GB ] [ VIRT MEM : 5.707161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.364024 s ] [ CPU TIME: 347.938399 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.366980 s ] [ CPU TIME: 348.136827 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.367572 s ] [ CPU TIME: 348.178746 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.368813 s ] [ CPU TIME: 348.265913 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.369400 s ] [ CPU TIME: 348.306220 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.644914 s ] [ CPU TIME: 367.783311 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.667956 s ] [ CPU TIME: 369.392090 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.691137 s ] [ CPU TIME: 370.299659 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.692434 s ] [ CPU TIME: 370.389815 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698211 s ] [ CPU TIME: 370.743286 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.705583 s ] [ CPU TIME: 371.251451 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.711549 s ] [ CPU TIME: 371.665260 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.712134 s ] [ CPU TIME: 371.706539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.713539 s ] [ CPU TIME: 371.803244 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.714758 s ] [ CPU TIME: 371.887441 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.715028 s ] [ CPU TIME: 371.906796 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.716130 s ] [ CPU TIME: 371.982600 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.725568 s ] [ CPU TIME: 372.631914 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.726175 s ] [ CPU TIME: 372.674349 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.726902 s ] [ CPU TIME: 372.723977 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.732831 s ] [ CPU TIME: 373.133164 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.747868 s ] [ CPU TIME: 374.182473 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.748509 s ] [ CPU TIME: 374.227554 s ] <<<<< .. + +* Energy of state 1 -153.5993895129481 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752147 s ] [ CPU TIME: 374.481233 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.753041 s ] [ CPU TIME: 374.543623 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755007 s ] [ CPU TIME: 374.680821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755420 s ] [ CPU TIME: 374.709030 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755703 s ] [ CPU TIME: 374.729797 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895129481 +* PT2 Energy denominator 99.44981960704467 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952011 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.786430 s ] [ CPU TIME: 376.186375 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952511 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.063480 s ] [ CPU TIME: 389.452507 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.953312 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.068982 s ] [ CPU TIME: 389.832685 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.108986 s ] [ CPU TIME: 392.578728 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1945404740281634E-09 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.59938951 99.44981961 +# Excit. (au) 0.00000000 253.04920912 +# Excit. (eV) 0.00000000 6885.82239913 +# PT2 -0.66835860 0.00000000 0.00000000 0.00000000 +# rPT2 -0.40147356 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.26774811 0.00000000 99.44981961 0.00000000 +# E+rPT2 -154.00086308 0.00000000 99.44981961 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.71756772 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6904.00937008 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.599389512948 + Variance = 1.59219947965568 + PT norm = 0.815330397775594 + PT2 = -0.668358599230213 + rPT2 = -0.401473564253006 + E+PT2 = -154.267748112178 +/- 0.000000000000000E+000 + E+rPT2 = -154.000863077201 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 99.4498196070447 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 + E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 253.049209119993 6885.82239913342 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.717567719223 6904.00937007570 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.450682684246 6896.74705553130 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.110726 s ] [ CPU TIME: 392.698533 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207021958198 + Vee = 149.654680939437 + Vecp = 0.000000000000000E+000 + T = 153.503131898769 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.129346 s ] [ CPU TIME: 393.974124 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.132564 s ] [ CPU TIME: 394.186314 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.135589 s ] [ CPU TIME: 394.389848 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.960762 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.156839 s ] [ CPU TIME: 395.831019 s ] <<<<< .. + +* Energy of state 1 -153.6445173410556 +* S^2 of state 1 0.1371882695155035E-17 +* Energy of state 2 -153.5636800447705 +* S^2 of state 2 -0.8647643417544514E-18 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2556249 + +.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.252186 s ] [ CPU TIME: 402.384867 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.252503 s ] [ CPU TIME: 402.406948 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6445173410556 +* PT2 Energy denominator -153.5636800447705 + +.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.259747 s ] [ CPU TIME: 402.905507 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.260024 s ] [ CPU TIME: 402.925182 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2349716489 0.00 1.5312050072 0.3298216353 0.2032 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.482357 s ] [ CPU TIME: 417.293694 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.482570 s ] [ CPU TIME: 417.297501 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2006881992 0.00 1.5562705097 0.4102776480 0.2191 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2556249 + +.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.870577 s ] [ CPU TIME: 442.635259 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.870861 s ] [ CPU TIME: 442.656277 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2645439 +* Correlation ratio 0.9225991421391305E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64451734 -153.56368004 +# Excit. (au) 0.00000000 0.08083730 +# Excit. (eV) 0.00000000 2.19969573 +# PT2 -0.59045431 0.00000000 -0.63700815 0.00000000 +# rPT2 -0.44401015 0.00000000 -0.45168989 0.00000000 +# +# E+PT2 -154.23497165 0.00000000 -154.20068820 0.00000000 +# E+rPT2 -154.08852749 0.00000000 -154.01536993 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03428345 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.93290055 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 1.371882695155035E-018 + E = -153.644517341056 + Variance = 1.53120500723795 + PT norm = 0.574300997169004 + PT2 = -0.590454307812343 + rPT2 = -0.444010153028714 + E+PT2 = -154.234971648868 +/- 0.000000000000000E+000 + E+rPT2 = -154.088527494084 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -8.647643417544514E-019 + E = -153.563680044771 + Variance = 1.55627050965013 + PT norm = 0.640529193730770 + PT2 = -0.637008154379544 + rPT2 = -0.451689889060684 + E+PT2 = -154.200688199150 +/- 0.000000000000000E+000 + E+rPT2 = -154.015369933831 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.083729628506831E-002 2.19969573262393 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.428344971786679E-002 0.932900548505212 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.315756025312226E-002 1.99071938935810 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.472689895996 + Vee = 149.006724240620 + Vecp = 0.000000000000000E+000 + T = 153.371628707275 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.314116301719 + Vee = 148.165713885383 + Vecp = 0.000000000000000E+000 + T = 153.134902764521 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -153.17345903 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 99.44981961 252.62327863 6874.23223569 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.968517 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.911630 s ] [ CPU TIME: 445.486954 s ] <<<<< .. + +* Energy of state 1 -153.6734396328102 +* S^2 of state 1 -0.1515078192508422E-17 +* Energy of state 2 -153.5904429659803 +* S^2 of state 2 0.8314677110240269E-19 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2875466 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.954964 s ] [ CPU TIME: 448.516848 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.955240 s ] [ CPU TIME: 448.537246 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6734396328102 +* PT2 Energy denominator -153.5904429659803 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959282 s ] [ CPU TIME: 448.826803 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959553 s ] [ CPU TIME: 448.846476 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2135420690 0.00 1.5096403477 0.2363849947 0.2215 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.198487 s ] [ CPU TIME: 463.445404 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.198768 s ] [ CPU TIME: 463.453797 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.1872519161 0.00 1.5534702672 0.3001077756 0.2114 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2875466 + +.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.428277 s ] [ CPU TIME: 478.118883 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.428551 s ] [ CPU TIME: 478.139005 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6350334 +* Correlation ratio 0.1449433357241109 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67343963 -153.59044297 +# Excit. (au) 0.00000000 0.08299667 +# Excit. (eV) 0.00000000 2.25845522 +# PT2 -0.54010244 0.00000000 -0.59680895 0.00000000 +# rPT2 -0.43684001 0.00000000 -0.45904575 0.00000000 +# +# E+PT2 -154.21354207 0.00000000 -154.18725192 0.00000000 +# E+rPT2 -154.11027965 0.00000000 -154.04948872 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.02629015 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.71539178 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 8 + + * State 1 + < S^2 > = -1.515078192508422E-018 + E = -153.673439632810 + Variance = 1.50964034771280 + PT norm = 0.486194400145555 + PT2 = -0.540102436176429 + rPT2 = -0.436840012194673 + E+PT2 = -154.213542068987 +/- 0.000000000000000E+000 + E+rPT2 = -154.110279645005 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 8.314677110240269E-020 + E = -153.590442965980 + Variance = 1.55347026720210 + PT norm = 0.547820933880144 + PT2 = -0.596808950140221 + rPT2 = -0.459045750930938 + E+PT2 = -154.187251916121 +/- 0.000000000000000E+000 + E+rPT2 = -154.049488716911 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.299666682987095E-002 2.25845522101411 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 2.629015286607972E-002 0.715391777399516 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.079092809360986E-002 1.65420605654845 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.951550204033 + Vee = 149.365684081671 + Vecp = 0.000000000000000E+000 + T = 153.462606882507 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.620536340938 + Vee = 149.172767610265 + Vecp = 0.000000000000000E+000 + T = 153.407506157648 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4440 -155.43552696 + -0.4015 -153.04414366 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4517 -151.92029126 3.51523570 95.65447291 + 0.0000 99.41702963 252.46117329 6869.82112289 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.970474 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.487149 s ] [ CPU TIME: 482.194792 s ] <<<<< .. + +* Energy of state 1 -153.6882498752435 +* S^2 of state 1 0.3500057611816045E-17 +* Energy of state 2 -153.6095568454249 +* S^2 of state 2 0.6761766693658922E-18 +* Saved determinants 41 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6748091 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.532104 s ] [ CPU TIME: 485.271658 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.532393 s ] [ CPU TIME: 485.291699 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6882498752435 +* PT2 Energy denominator -153.6095568454249 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536551 s ] [ CPU TIME: 485.582055 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536822 s ] [ CPU TIME: 485.601328 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 41 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7355325184762478E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 40 -154.2060383238 0.00 1.4918689280 0.2159462956 0.2598 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.814443 s ] [ CPU TIME: 503.019930 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.814728 s ] [ CPU TIME: 503.040089 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 41 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7355325184762478E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 40 -154.1687920278 0.00 1.5278720929 0.2557231975 0.2716 +========== ================= =========== =============== =============== ================= + n_d = 57 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6748091 + +.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.104507 s ] [ CPU TIME: 520.923772 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.104779 s ] [ CPU TIME: 520.943267 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.476147 +* Correlation ratio 0.1726476335555944 + +Summary at N_det = 41 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68824988 -153.60955685 +# Excit. (au) 0.00000000 0.07869303 +# Excit. (eV) 0.00000000 2.14134725 +# PT2 -0.51778845 0.00000000 -0.55923518 0.00000000 +# rPT2 -0.42583168 0.00000000 -0.44534909 0.00000000 +# +# E+PT2 -154.20603832 0.00000000 -154.16879203 0.00000000 +# E+rPT2 -154.11408155 0.00000000 -154.05490593 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03724630 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.01352373 0.00000000 +# ============ ============================= ============================= + + N_det = 41 + N_states = 2 + N_sop = 16 + + * State 1 + < S^2 > = 3.500057611816045E-018 + E = -153.688249875244 + Variance = 1.49186892803260 + PT norm = 0.464700221204515 + PT2 = -0.517788448542473 + rPT2 = -0.425831675643443 + E+PT2 = -154.206038323786 +/- 0.000000000000000E+000 + E+rPT2 = -154.114081550887 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.761766693658922E-019 + E = -153.609556845425 + Variance = 1.52787209292390 + PT norm = 0.505690812132580 + PT2 = -0.559235182397497 + rPT2 = -0.445349089291228 + E+PT2 = -154.168792027822 +/- 0.000000000000000E+000 + E+rPT2 = -154.054905934716 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.869302981862347E-002 2.14134724730084 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.724629596359907E-002 1.01352373288504 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.917561617084743E-002 1.61025116311873 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.458053800983 + Vee = 149.686273237842 + Vecp = 0.000000000000000E+000 + T = 153.633711080853 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.013359690337 + Vee = 149.414732036061 + Vecp = 0.000000000000000E+000 + T = 153.539251201806 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4368 -154.26114936 + -0.4440 -154.67778561 + -0.4015 -153.08247435 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4590 -154.23104762 0.03010174 0.81911052 + -0.4517 -154.15843856 0.51934705 14.13215861 + 0.0000 99.33325684 252.41573119 6868.58457981 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.973080 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.166441 s ] [ CPU TIME: 525.162861 s ] <<<<< .. + +* Energy of state 1 -153.6986020411342 +* S^2 of state 1 0.7531207139476083E-18 +* Energy of state 2 -153.6244455423123 +* S^2 of state 2 -0.2242853207475399E-18 +* Saved determinants 92 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 40 +* Number of unique alpha determinants 40 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.481794 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.214906 s ] [ CPU TIME: 528.475979 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.215191 s ] [ CPU TIME: 528.496403 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6986020411342 +* PT2 Energy denominator -153.6244455423123 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.219583 s ] [ CPU TIME: 528.802712 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.219907 s ] [ CPU TIME: 528.825884 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 92 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7915894836187362E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 89 -154.2030205160 0.00 1.4811811243 0.2022414854 0.4591 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.723263 s ] [ CPU TIME: 562.643512 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.723569 s ] [ CPU TIME: 562.665849 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 92 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7915894836187362E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 89 -154.1576055480 0.00 1.5025920201 0.2307632242 0.4425 +========== ================= =========== =============== =============== ================= + n_d = 130 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.481794 + +.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.234869 s ] [ CPU TIME: 596.928264 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.235149 s ] [ CPU TIME: 596.948772 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.526365 +* Correlation ratio 0.1912429099425744 + +Summary at N_det = 92 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69860204 -153.62444554 +# Excit. (au) 0.00000000 0.07415650 +# Excit. (eV) 0.00000000 2.01790190 +# PT2 -0.50441847 0.00000000 -0.53316001 0.00000000 +# rPT2 -0.41956502 0.00000000 -0.43319462 0.00000000 +# +# E+PT2 -154.20302052 0.00000000 -154.15760555 0.00000000 +# E+rPT2 -154.11816706 0.00000000 -154.05764016 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04541497 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.23580471 0.00000000 +# ============ ============================= ============================= + + N_det = 92 + N_states = 2 + N_sop = 32 + + * State 1 + < S^2 > = 7.531207139476083E-019 + E = -153.698602041134 + Variance = 1.48118112431117 + PT norm = 0.449712669818400 + PT2 = -0.504418474884181 + rPT2 = -0.419565021679793 + E+PT2 = -154.203020516018 +/- 0.000000000000000E+000 + E+rPT2 = -154.118167062814 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.242853207475399E-019 + E = -153.624445542312 + Variance = 1.50259202014379 + PT norm = 0.480378209519751 + PT2 = -0.533160005733226 + rPT2 = -0.433194618800735 + E+PT2 = -154.157605548046 +/- 0.000000000000000E+000 + E+rPT2 = -154.057640161113 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.415649882184994E-002 2.01790190297205 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.541496797280498E-002 1.23580470696030 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.052690170091068E-002 1.64702152965294 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.815973061388 + Vee = 149.920722522359 + Vecp = 0.000000000000000E+000 + T = 153.746828890850 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.165908093945 + Vee = 149.490749385482 + Vecp = 0.000000000000000E+000 + T = 153.600893559105 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4258 -154.39170026 + -0.4368 -154.30391696 + -0.4440 -154.57246320 + -0.4015 -153.22809463 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4453 -154.15509008 0.23661018 6.43849349 + -0.4590 -154.19535481 0.10856214 2.95412758 + -0.4517 -154.38595160 0.18651160 5.07524114 + 0.0000 98.99415692 252.22225155 6863.31972865 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.985489 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.289876 s ] [ CPU TIME: 600.797305 s ] <<<<< .. + +* Energy of state 1 -153.7082332914396 +* S^2 of state 1 0.1547659920715356E-17 +* Energy of state 2 -153.6434902506679 +* S^2 of state 2 0.9055926389616466E-18 +* Saved determinants 189 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 86 +* Number of unique alpha determinants 86 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.504264 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.352771 s ] [ CPU TIME: 605.158525 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.353053 s ] [ CPU TIME: 605.179423 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7082332914396 +* PT2 Energy denominator -153.6434902506679 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357533 s ] [ CPU TIME: 605.500429 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357803 s ] [ CPU TIME: 605.520302 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 189 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8981801681220531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 185 -154.1990959249 0.00 1.4609887559 0.1930278315 0.6365 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.015791 s ] [ CPU TIME: 650.420291 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.016081 s ] [ CPU TIME: 650.441978 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 189 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8981801681220531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 184 -154.1492294259 0.00 1.4658105395 0.2095657631 0.6288 +========== ================= =========== =============== =============== ================= + n_d = 267 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.504264 + +.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.664684 s ] [ CPU TIME: 694.866619 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.664960 s ] [ CPU TIME: 694.887216 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.406828 +* Correlation ratio 0.2091996925193196 + +Summary at N_det = 189 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70823329 -153.64349025 +# Excit. (au) 0.00000000 0.06474304 +# Excit. (eV) 0.00000000 1.76174856 +# PT2 -0.49086263 0.00000000 -0.50573918 0.00000000 +# rPT2 -0.41144273 0.00000000 -0.41811631 0.00000000 +# +# E+PT2 -154.19909592 0.00000000 -154.14922943 0.00000000 +# E+rPT2 -154.11967603 0.00000000 -154.06160656 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04986650 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.35693708 0.00000000 +# ============ ============================= ============================= + + N_det = 189 + N_states = 2 + N_sop = 72 + + * State 1 + < S^2 > = 1.547659920715356E-018 + E = -153.708233291440 + Variance = 1.46098875590133 + PT norm = 0.439349327454098 + PT2 = -0.490862633418138 + rPT2 = -0.411442734564568 + E+PT2 = -154.199095924858 +/- 0.000000000000000E+000 + E+rPT2 = -154.119676026004 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 9.055926389616466E-019 + E = -153.643490250668 + Variance = 1.46581053953540 + PT norm = 0.457783533046997 + PT2 = -0.505739175269906 + rPT2 = -0.418116311395607 + E+PT2 = -154.149229425938 +/- 0.000000000000000E+000 + E+rPT2 = -154.061606562064 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.474304077173088E-002 1.76174856220394 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.986649891996264E-002 1.35693708122446 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.806946394068291E-002 1.58015121603805 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.818922925467 + Vee = 149.897077978357 + Vecp = 0.000000000000000E+000 + T = 153.763792048625 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.332340922656 + Vee = 149.569758249713 + Vecp = 0.000000000000000E+000 + T = 153.669272815230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4196 -154.19611409 + -0.4258 -154.27609109 + -0.4368 -154.28010387 + -0.4440 -154.47232009 + -0.4015 -153.48407855 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4332 -154.17159350 0.02452059 0.66723950 + -0.4453 -154.16468879 0.11140230 3.03141205 + -0.4590 -154.18302456 0.09707931 2.64166363 + -0.4517 -154.33500602 0.13731407 3.73650758 + 0.0000 98.10132159 251.58540014 6845.99011239 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.108624 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.889709 s ] [ CPU TIME: 710.874842 s ] <<<<< .. + +* Energy of state 1 -153.7260431899830 +* S^2 of state 1 0.1964345173398865E-17 +* Energy of state 2 -153.6638469402905 +* S^2 of state 2 -0.8119778074074054E-18 +* Saved determinants 461 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 190 +* Number of unique alpha determinants 190 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.388247 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.966953 s ] [ CPU TIME: 716.103611 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.967228 s ] [ CPU TIME: 716.124104 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7260431899830 +* PT2 Energy denominator -153.6638469402905 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.972100 s ] [ CPU TIME: 716.473325 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.972385 s ] [ CPU TIME: 716.493387 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 461 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1197071176022291E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 337 -154.1922273795 0.172E-02 1.4255089927 0.1775353312 1.0001 + 454 -154.1916278911 0.00 1.4213127967 0.1774033699 1.3660 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.360254 s ] [ CPU TIME: 811.659213 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.360629 s ] [ CPU TIME: 811.686923 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 461 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1197071176022291E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 286 -154.1399646717 0.254E-02 1.4163666992 0.1910742473 1.0030 + 454 -154.1409864853 0.00 1.4223116205 0.1907013082 1.3880 +========== ================= =========== =============== =============== ================= + n_d = 651 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.388247 + +.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.772786 s ] [ CPU TIME: 908.019473 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.773071 s ] [ CPU TIME: 908.040550 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.303426 +* Correlation ratio 0.2425910647470015 + +Summary at N_det = 461 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72604319 -153.66384694 +# Excit. (au) 0.00000000 0.06219625 +# Excit. (eV) 0.00000000 1.69244682 +# PT2 -0.46558470 0.00000000 -0.47713955 0.00000000 +# rPT2 -0.39543347 0.00000000 -0.40072144 0.00000000 +# +# E+PT2 -154.19162789 0.00000000 -154.14098649 0.00000000 +# E+rPT2 -154.12147666 0.00000000 -154.06456838 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.05064141 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.37802338 0.00000000 +# ============ ============================= ============================= + + N_det = 461 + N_states = 2 + N_sop = 128 + + * State 1 + < S^2 > = 1.964345173398865E-018 + E = -153.726043189983 + Variance = 1.42131279670134 + PT norm = 0.421192794253945 + PT2 = -0.465584701152479 + rPT2 = -0.395433470841507 + E+PT2 = -154.191627891135 +/- 0.000000000000000E+000 + E+rPT2 = -154.121476660825 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -8.119778074074054E-019 + E = -153.663846940291 + Variance = 1.42231162045276 + PT norm = 0.436693609079078 + PT2 = -0.477139545010419 + rPT2 = -0.400721441826167 + E+PT2 = -154.140986485301 +/- 0.000000000000000E+000 + E+rPT2 = -154.064568382117 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.219624969250503E-002 1.69244681998459 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.064140583456495E-002 1.37802338063780 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.690827870785142E-002 1.54855374409345 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.780400751533 + Vee = 149.841210128762 + Vecp = 0.000000000000000E+000 + T = 153.763327825743 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.252548719162 + Vee = 149.481235392310 + Vecp = 0.000000000000000E+000 + T = 153.657646779516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4114 -154.16595286 + -0.4196 -154.17443337 + -0.4258 -154.20830085 + -0.4368 -154.23140944 + -0.4440 -154.35348256 + -0.4015 -153.85653089 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4181 -154.13279912 0.03315374 0.90215967 + -0.4332 -154.14985567 0.02457769 0.66879338 + -0.4453 -154.15311575 0.05518509 1.50166346 + -0.4590 -154.16729150 0.06411793 1.74473849 + -0.4517 -154.27406758 0.07941499 2.16099272 + 0.0000 96.23949166 250.09602255 6805.46206797 + =========== =================== =================== =================== + +* Number of unique alpha determinants 408 +* Number of unique beta determinants 408 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.819531 s ] [ CPU TIME: 911.284688 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.820534 s ] [ CPU TIME: 911.356121 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821264 s ] [ CPU TIME: 911.408128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821569 s ] [ CPU TIME: 911.429720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1115 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2808589488267899E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7260815134 0.000030 0.184E-01 -153.6639074469 0.000048 0.211E-01 + 2 -153.7606949291 0.000009 0.906E-03 -153.6979358376 0.000011 0.438E-02 + 3 -153.7610450163 0.000001 0.583E-04 -153.6985568974 0.000004 0.165E-03 + 4 -153.7610840110 0.000000 0.187E-05 -153.6986737707 0.000000 0.143E-04 + 5 -153.7610860976 0.000000 0.462E-07 -153.6986858906 0.000000 0.922E-06 + 6 -153.7610861547 0.000000 0.164E-08 -153.6986867356 0.000000 0.258E-07 + 7 -153.7610861566 0.000000 0.104E-09 -153.6986867642 0.000000 0.705E-09 + 8 -153.7610861568 0.000000 0.137E-10 -153.6986867649 0.000000 0.391E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864225 s ] [ CPU TIME: 914.431199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864535 s ] [ CPU TIME: 914.453473 s ] <<<<< .. + +* Energy of state 1 -153.7610861567541 +* S^2 of state 1 0.5746111149620473E-10 +* Energy of state 2 -153.6986867649055 +* S^2 of state 2 0.1082832988594904E-09 +* Saved determinants 1115 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.269113 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.941777 s ] [ CPU TIME: 919.139189 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.942067 s ] [ CPU TIME: 919.160528 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7610861567541 +* PT2 Energy denominator -153.6986867649055 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.955446 s ] [ CPU TIME: 920.093967 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.955729 s ] [ CPU TIME: 920.114494 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 36 +* pt2_n_tasks_max 1 +* Number of tasks 1115 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1915857959538698E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.1812018150 0.135E-03 1.3380369588 0.1523593929 1.0139 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.173502 s ] [ CPU TIME: 1003.568320 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.173796 s ] [ CPU TIME: 1003.590252 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 39 +* pt2_n_tasks_max 1 +* Number of tasks 1115 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1915866900235414E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1300071024 0.440E-03 1.3448393250 0.1622674330 1.1172 +========== ================= =========== =============== =============== ================= + n_d = 1576 + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.269113 + +.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.510385 s ] [ CPU TIME: 1095.736720 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.510686 s ] [ CPU TIME: 1095.759722 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.233297 +* Correlation ratio 0.3072228638416651 + +Summary at N_det = 1115 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76108616 -153.69868676 +# Excit. (au) 0.00000000 0.06239939 +# Excit. (eV) 0.00000000 1.69797460 +# PT2 -0.42018654 0.00005699 -0.43135805 0.00008819 +# rPT2 -0.36462045 0.00004946 -0.37111411 0.00007588 +# +# E+PT2 -154.18127270 0.00005699 -154.13004482 0.00008819 +# E+rPT2 -154.12570660 0.00004946 -154.06980087 0.00007588 +# Excit. (au) 0.00000000 0.00008060 0.05122788 0.00010501 +# Excit. (eV) 0.00000000 0.00219331 1.39398228 0.00285739 +# ============ ============================= ============================= + + N_det = 1115 + N_states = 2 + N_sop = 298 + + * State 1 + < S^2 > = 5.746111149620473E-011 + E = -153.761086156754 + Variance = 1.33804567884458 + PT norm = 0.390377189032468 + PT2 = -0.420186542665965 + rPT2 = -0.364620446784724 + E+PT2 = -154.181272699420 +/- 5.699467370439590E-005 + E+rPT2 = -154.125706603539 +/- 4.945761294160960E-005 + + * State 2 + < S^2 > = 1.082832988594904E-010 + E = -153.698686764905 + Variance = 1.34419321997070 + PT norm = 0.402905290810490 + PT2 = -0.431358050129937 + rPT2 = -0.371114105294699 + E+PT2 = -154.130044815035 +/- 8.819367067988740E-005 + E+rPT2 = -154.069800870200 +/- 7.587644458510184E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.239939184860077E-002 1.69797460176868 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.122788438462872E-002 1.39398228108520 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.590573333861926E-002 1.52127308440036 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.760605281874 + Vee = 149.757925657930 + Vecp = 0.000000000000000E+000 + T = 153.791773860145 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.240714269878 + Vee = 149.417134454668 + Vecp = 0.000000000000000E+000 + T = 153.675073443260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3954 -154.17576088 + -0.4114 -154.17302613 + -0.4196 -154.17462255 + -0.4258 -154.18682634 + -0.4368 -154.19980639 + -0.4440 -154.26101586 + -0.4015 -154.12908120 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4007 -154.13538766 0.04037322 1.09861171 + -0.4181 -154.13457805 0.03844807 1.04622578 + -0.4332 -154.14106124 0.03356131 0.91325011 + -0.4453 -154.14446277 0.04236357 1.15277186 + -0.4590 -154.15375930 0.04604709 1.25300562 + -0.4517 -154.21907986 0.04193599 1.14113698 + 0.0000 91.49608507 245.62516627 6683.80382444 + =========== =================== =================== =================== + +* Number of unique alpha determinants 867 +* Number of unique beta determinants 867 + +.. >>>>> [ RES MEM : 1.111546 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.563401 s ] [ CPU TIME: 1099.478454 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2697 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6262600421905518E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7611102484 0.000017 0.202E-01 -153.6987504949 0.000045 0.214E-01 + 2 -153.8037199674 0.000004 0.180E-02 -153.7408411963 0.000009 0.446E-02 + 3 -153.8043246644 0.000002 0.523E-04 -153.7417036499 0.000002 0.148E-03 + 4 -153.8043838180 0.000000 0.158E-05 -153.7418754757 0.000000 0.108E-04 + 5 -153.8043858186 0.000000 0.488E-07 -153.7418885808 0.000000 0.601E-06 + 6 -153.8043858769 0.000000 0.266E-08 -153.7418891925 0.000000 0.261E-07 + 7 -153.8043858799 0.000000 0.349E-09 -153.7418892221 0.000000 0.817E-09 + 8 -153.8043858803 0.000000 0.235E-10 -153.7418892230 0.000000 0.335E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.604014 s ] [ CPU TIME: 1102.394223 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.604319 s ] [ CPU TIME: 1102.416993 s ] <<<<< .. + +* Energy of state 1 -153.8043858802735 +* S^2 of state 1 0.3803158025315625E-10 +* Energy of state 2 -153.7418892229638 +* S^2 of state 2 0.7220539919784759E-10 +* Saved determinants 2697 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.202627 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.745442 s ] [ CPU TIME: 1110.554293 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.745737 s ] [ CPU TIME: 1110.576166 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8043858802735 +* PT2 Energy denominator -153.7418892229638 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.758177 s ] [ CPU TIME: 1111.456357 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.758484 s ] [ CPU TIME: 1111.478453 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* Number of tasks 2697 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3654376860707998E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1721356499 0.437E-03 1.2293602769 0.1265460595 1.8150 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799434 s ] [ CPU TIME: 1252.626338 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799730 s ] [ CPU TIME: 1252.648927 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* Number of tasks 2697 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3654388781636953E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1198270011 0.910E-03 1.2391270715 0.1345104968 1.8302 + 30 -154.1194415945 0.893E-04 1.2371131623 0.1344153093 2.8722 +========== ================= =========== =============== =============== ================= + n_d = 3814 + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.202627 + +.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.909014 s ] [ CPU TIME: 1467.352039 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.909301 s ] [ CPU TIME: 1467.373582 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.207884 +* Correlation ratio 0.3854971540281991 + +Summary at N_det = 2697 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80438588 -153.74188922 +# Excit. (au) 0.00000000 0.06249666 +# Excit. (eV) 0.00000000 1.70062133 +# PT2 -0.36815282 0.00012163 -0.37753178 0.00007387 +# rPT2 -0.32677505 0.00010796 -0.33280044 0.00006512 +# +# E+PT2 -154.17253870 0.00012163 -154.11942100 0.00007387 +# E+rPT2 -154.13116093 0.00010796 -154.07468966 0.00006512 +# Excit. (au) 0.00000000 0.00017201 0.05311769 0.00014230 +# Excit. (eV) 0.00000000 0.00468063 1.44540666 0.00387232 +# ============ ============================= ============================= + + N_det = 2697 + N_states = 2 + N_sop = 648 + + * State 1 + < S^2 > = 3.803158025315625E-011 + E = -153.804385880274 + Variance = 1.23129454741194 + PT norm = 0.355843544310918 + PT2 = -0.368152817404162 + rPT2 = -0.326775048445942 + E+PT2 = -154.172538697678 +/- 1.216293348056864E-004 + E+rPT2 = -154.131160928719 +/- 1.079590591043692E-004 + + * State 2 + < S^2 > = 7.220539919784759E-011 + E = -153.741889222964 + Variance = 1.23705353180994 + PT norm = 0.366618202835052 + PT2 = -0.377531779875471 + rPT2 = -0.332800437004988 + E+PT2 = -154.119421002839 +/- 7.387158905182708E-005 + E+rPT2 = -154.074689659969 +/- 6.511901362796553E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.249665730967990E-002 1.70062133080960 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.311769483837031E-002 1.44540666291885 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.647126875064146E-002 1.53666209281161 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.771364976257 + Vee = 149.681077493843 + Vecp = 0.000000000000000E+000 + T = 153.836081995096 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.190922192278 + Vee = 149.307489209968 + Vecp = 0.000000000000000E+000 + T = 153.691724152301 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3646 -154.17825615 + -0.3954 -154.17725553 + -0.4114 -154.17572192 + -0.4196 -154.17612608 + -0.4258 -154.18185526 + -0.4368 -154.18868525 + -0.4440 -154.22085241 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3711 -154.11715470 0.06110145 1.66265583 + -0.4007 -154.12417751 0.05307801 1.44432683 + -0.4181 -154.12636714 0.04935478 1.34301248 + -0.4332 -154.13094183 0.04518425 1.22952647 + -0.4453 -154.13416552 0.04768974 1.29770431 + -0.4590 -154.14065135 0.04803389 1.30706931 + -0.4517 -154.18019803 0.04065439 1.10626265 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1715 +* Number of unique beta determinants 1715 + +.. >>>>> [ RES MEM : 1.144508 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.969477 s ] [ CPU TIME: 1471.639966 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6512 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1382718980312347E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8044328579 0.000029 0.251E-01 -153.7418946133 0.000003 0.257E-01 + 2 -153.8636124652 0.000004 0.233E-02 -153.7985800633 0.000009 0.431E-02 + 3 -153.8645305987 0.000002 0.942E-04 -153.7997306044 0.000001 0.194E-03 + 4 -153.8646408438 0.000000 0.523E-05 -153.7999469895 0.000000 0.229E-04 + 5 -153.8646475595 0.000000 0.222E-06 -153.7999715624 0.000000 0.152E-05 + 6 -153.8646478423 0.000000 0.896E-08 -153.7999734130 0.000000 0.576E-07 + 7 -153.8646478539 0.000000 0.550E-09 -153.7999734930 0.000000 0.310E-08 + 8 -153.8646478546 0.000000 0.640E-10 -153.7999734965 0.000000 0.192E-09 + 9 -153.8646478546 0.000000 0.323E-11 -153.7999734967 0.000000 0.902E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.152248 GB ] [ VIRT MEM : 7.895775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.058622 s ] [ CPU TIME: 1477.959220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.059105 s ] [ CPU TIME: 1477.994298 s ] <<<<< .. + +* Energy of state 1 -153.8646478546411 +* S^2 of state 1 0.6920649218016460E-11 +* Energy of state 2 -153.7999734967482 +* S^2 of state 2 0.7865827855381601E-11 +* Saved determinants 6512 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.178348 + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.289171 s ] [ CPU TIME: 1489.251391 s ] <<<<< .. + +* Number of generators 6510 + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.289482 s ] [ CPU TIME: 1489.274041 s ] <<<<< .. + +* Number of selectors 6510 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8646478546411 +* PT2 Energy denominator -153.7999734967482 + +.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.302139 s ] [ CPU TIME: 1490.168364 s ] <<<<< .. + +* Number of generators 6508 + +.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.302438 s ] [ CPU TIME: 1490.189840 s ] <<<<< .. + +* Number of selectors 6508 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 6508 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7846712753176689E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1650570255 0.918E-03 1.0724063853 0.0963014840 3.5166 + 29 -154.1649412999 0.117E-03 1.0716529979 0.0962652736 4.5788 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.364792 s ] [ CPU TIME: 1841.003922 s ] <<<<< .. + +* Number of generators 6504 + +.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.365057 s ] [ CPU TIME: 1841.023731 s ] <<<<< .. + +* Number of selectors 6504 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 6504 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7846710860729217E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1103514254 0.581E-03 1.0858210724 0.1027398986 3.6242 +========== ================= =========== =============== =============== ================= + n_d = 9209 + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.178348 + +.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.337227 s ] [ CPU TIME: 2116.115076 s ] <<<<< .. + +* Number of generators 6510 + +.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.337552 s ] [ CPU TIME: 2116.139028 s ] <<<<< .. + +* Number of selectors 6510 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.212915 +* Correlation ratio 0.4919464216684878 + +Summary at N_det = 6512 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86464785 -153.79997350 +# Excit. (au) 0.00000000 0.06467436 +# Excit. (eV) 0.00000000 1.75987961 +# PT2 -0.30031444 0.00011519 -0.31060639 0.00018823 +# rPT2 -0.27394335 0.00010508 -0.28164951 0.00017068 +# +# E+PT2 -154.16496229 0.00011519 -154.11057989 0.00018823 +# E+rPT2 -154.13859120 0.00010508 -154.08162301 0.00017068 +# Excit. (au) 0.00000000 0.00016291 0.05438240 0.00022068 +# Excit. (eV) 0.00000000 0.00443300 1.47982103 0.00600506 +# ============ ============================= ============================= + + N_det = 6512 + N_states = 2 + N_sop = 1440 + + * State 1 + < S^2 > = 6.920649218016460E-012 + E = -153.864647854641 + Variance = 1.07186816554522 + PT norm = 0.310265614391887 + PT2 = -0.300314436158497 + rPT2 = -0.273943347858911 + E+PT2 = -154.164962290800 +/- 1.151944795675611E-004 + E+rPT2 = -154.138591202500 +/- 1.050790690959251E-004 + + * State 2 + < S^2 > = 7.865827855381601E-012 + E = -153.799973496748 + Variance = 1.08665022439567 + PT norm = 0.320642742496308 + PT2 = -0.310606394856768 + rPT2 = -0.281649510624275 + E+PT2 = -154.110579891605 +/- 1.882302218997079E-004 + E+rPT2 = -154.081623007372 +/- 1.706820939961610E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.467435789292608E-002 1.75987960514632 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.438239919465593E-002 1.47982103479173 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.696819512755269E-002 1.55018415355527 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.709768479660 + Vee = 149.528470030244 + Vecp = 0.000000000000000E+000 + T = 153.866830987730 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.073617912289 + Vee = 149.113888188192 + Vecp = 0.000000000000000E+000 + T = 153.709936620304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3268 -154.17711872 + -0.3646 -154.17751253 + -0.3954 -154.17727627 + -0.4114 -154.17654760 + -0.4196 -154.17666829 + -0.4258 -154.17956158 + -0.4368 -154.18323268 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3328 -154.11979971 0.05731900 1.55973011 + -0.3711 -154.11884378 0.05866876 1.59645877 + -0.4007 -154.12148336 0.05579292 1.51820324 + -0.4181 -154.12298031 0.05356729 1.45764091 + -0.4332 -154.12574179 0.05092650 1.38578117 + -0.4453 -154.12799868 0.05156290 1.40309847 + -0.4590 -154.13216974 0.05106294 1.38949395 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3376 +* Number of unique beta determinants 3376 + +.. >>>>> [ RES MEM : 1.176815 GB ] [ VIRT MEM : 7.906033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.435136 s ] [ CPU TIME: 2123.073292 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15725 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3095235303044319E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8646564794 0.000005 0.281E-01 -153.7999767112 0.000002 0.305E-01 + 2 -153.9393617517 0.000003 0.254E-02 -153.8759815308 0.000003 0.395E-02 + 3 -153.9406146020 0.000001 0.133E-03 -153.8774791041 0.000001 0.246E-03 + 4 -153.9407954453 0.000000 0.681E-05 -153.8777854954 0.000000 0.214E-04 + 5 -153.9408062645 0.000000 0.303E-06 -153.8778140496 0.000000 0.152E-05 + 6 -153.9408067488 0.000000 0.146E-07 -153.8778161355 0.000000 0.784E-07 + 7 -153.9408067709 0.000000 0.543E-09 -153.8778162531 0.000000 0.262E-08 + 8 -153.9408067718 0.000000 0.442E-10 -153.8778162571 0.000000 0.139E-09 + 9 -153.9408067719 0.000000 0.379E-11 -153.8778162573 0.000000 0.855E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.203995 GB ] [ VIRT MEM : 7.921173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.696968 s ] [ CPU TIME: 2141.834402 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.196949 GB ] [ VIRT MEM : 7.910229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.698324 s ] [ CPU TIME: 2141.932601 s ] <<<<< .. + +* Energy of state 1 -153.9408067718521 +* S^2 of state 1 0.6457790425108481E-11 +* Energy of state 2 -153.8778162572585 +* S^2 of state 2 0.1911643443134569E-10 +* Saved determinants 15725 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.190107 + +.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.247826 s ] [ CPU TIME: 2170.309695 s ] <<<<< .. + +* Number of generators 15719 + +.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.248147 s ] [ CPU TIME: 2170.332662 s ] <<<<< .. + +* Number of selectors 15719 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9408067718521 +* PT2 Energy denominator -153.8778162572585 + +.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.264541 s ] [ CPU TIME: 2171.476077 s ] <<<<< .. + +* Number of generators 15715 + +.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.264849 s ] [ CPU TIME: 2171.498095 s ] <<<<< .. + +* Number of selectors 15715 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 16137 +* Number of fragmented tasks 422 +* Number of threads for PT2 72 +* Memory (Gb) 0.1797475444152951 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1624104483 0.114E-02 0.8671617010 0.0647339221 3.9274 + 14 -154.1625962117 0.298E-03 0.8683281245 0.0647847223 5.1123 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.431620 s ] [ CPU TIME: 2604.640745 s ] <<<<< .. + +* Number of generators 15715 + +.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.431909 s ] [ CPU TIME: 2604.663904 s ] <<<<< .. + +* Number of selectors 15715 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 16044 +* Number of fragmented tasks 329 +* Number of threads for PT2 72 +* Memory (Gb) 0.1797477530315518 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1063833896 0.142E-02 0.8826554780 0.0682362823 4.1410 + 14 -154.1064524855 0.527E-03 0.8828345866 0.0682649461 5.1916 + 19 -154.1064847009 0.368E-03 0.8834328251 0.0682536292 6.3578 +========== ================= =========== =============== =============== ================= + n_d = 22238 + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.190107 + +.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.514534 s ] [ CPU TIME: 3100.368497 s ] <<<<< .. + +* Number of generators 15719 + +.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.514851 s ] [ CPU TIME: 3100.391805 s ] <<<<< .. + +* Number of selectors 15719 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.214279 +* Correlation ratio 0.6211544925410355 + +Summary at N_det = 15725 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.94080677 -153.87781626 +# Excit. (au) 0.00000000 0.06299051 +# Excit. (eV) 0.00000000 1.71405988 +# PT2 -0.22171730 0.00025493 -0.22869616 0.00031007 +# rPT2 -0.20823225 0.00023942 -0.21408249 0.00029026 +# +# E+PT2 -154.16252407 0.00025493 -154.10651242 0.00031007 +# E+rPT2 -154.14903902 0.00023942 -154.09189875 0.00029026 +# Excit. (au) 0.00000000 0.00036052 0.05601165 0.00040141 +# Excit. (eV) 0.00000000 0.00981026 1.52415515 0.01092306 +# ============ ============================= ============================= + + N_det = 15725 + N_states = 2 + N_sop = 3314 + + * State 1 + < S^2 > = 6.457790425108481E-012 + E = -153.940806771852 + Variance = 0.868136740380555 + PT norm = 0.254479217973418 + PT2 = -0.221717297412028 + rPT2 = -0.208232245419626 + E+PT2 = -154.162524069264 +/- 2.549263561215694E-004 + E+rPT2 = -154.149039017272 +/- 2.394214983289698E-004 + + * State 2 + < S^2 > = 1.911643443134569E-011 + E = -153.877816257258 + Variance = 0.883517903076914 + PT norm = 0.261269746289335 + PT2 = -0.228696164597471 + rPT2 = -0.214082491203056 + E+PT2 = -154.106512421856 +/- 3.100748971768205E-004 + E+rPT2 = -154.091898748462 +/- 2.902611268710330E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.299051459359362E-002 1.71405987724638 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.601164740815057E-002 1.52415515415628 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.714026881017276E-002 1.55486651878457 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.635254100270 + Vee = 149.343508177484 + Vecp = 0.000000000000000E+000 + T = 153.901119543889 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.056540071978 + Vee = 148.958743849353 + Vecp = 0.000000000000000E+000 + T = 153.770160358322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2739 -154.18214715 + -0.3268 -154.18035270 + -0.3646 -154.17976748 + -0.3954 -154.17925946 + -0.4114 -154.17866826 + -0.4196 -154.17857440 + -0.4258 -154.18002065 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2816 -154.12445689 0.05769027 1.56983269 + -0.3328 -154.12287379 0.05747891 1.56408133 + -0.3711 -154.12176194 0.05800554 1.57841184 + -0.4007 -154.12247332 0.05678613 1.54523002 + -0.4181 -154.12309734 0.05557091 1.51216221 + -0.4332 -154.12451118 0.05406322 1.47113575 + -0.4453 -154.12580684 0.05421381 1.47523343 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7042 +* Number of unique beta determinants 7042 + +.. >>>>> [ RES MEM : 1.471096 GB ] [ VIRT MEM : 8.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.675025 s ] [ CPU TIME: 3111.678918 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 37965 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7127704843878746E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9408078558 0.000001 0.258E-01 -153.8778168787 0.000000 0.266E-01 + 2 -154.0201411682 0.000002 0.167E-02 -153.9562996269 0.000002 0.223E-02 + 3 -154.0212098607 0.000001 0.110E-03 -153.9574795351 0.000000 0.174E-03 + 4 -154.0213640021 0.000000 0.543E-05 -153.9576951832 0.000000 0.119E-04 + 5 -154.0213739364 0.000000 0.305E-06 -153.9577140330 0.000000 0.999E-06 + 6 -154.0213744741 0.000000 0.122E-07 -153.9577155049 0.000000 0.554E-07 + 7 -154.0213744972 0.000000 0.440E-09 -153.9577155945 0.000000 0.236E-08 + 8 -154.0213744980 0.000000 0.223E-10 -153.9577155986 0.000000 0.920E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.512321 GB ] [ VIRT MEM : 8.183174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.498927 s ] [ CPU TIME: 3170.838934 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.497265 GB ] [ VIRT MEM : 8.157288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.501266 s ] [ CPU TIME: 3171.007416 s ] <<<<< .. + +* Energy of state 1 -154.0213744980315 +* S^2 of state 1 0.1162088437562969E-09 +* Energy of state 2 -153.9577155985621 +* S^2 of state 2 0.1678858383246259E-09 +* Saved determinants 37965 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.202415 + +.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.256593 s ] [ CPU TIME: 3205.794923 s ] <<<<< .. + +* Number of generators 37953 + +.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.256977 s ] [ CPU TIME: 3205.822866 s ] <<<<< .. + +* Number of selectors 37953 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0213744980315 +* PT2 Energy denominator -153.9577155985621 + +.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.279664 s ] [ CPU TIME: 3207.446151 s ] <<<<< .. + +* Number of generators 37941 + +.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.280026 s ] [ CPU TIME: 3207.472830 s ] <<<<< .. + +* Number of selectors 37941 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 47774 +* Number of fragmented tasks 8499 +* Number of threads for PT2 72 +* Memory (Gb) 0.4242193887755275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1666383634 0.162E-02 0.6341768022 0.0380801318 4.5483 + 6 -154.1671351968 0.808E-03 0.6352908859 0.0382649282 5.6296 + 8 -154.1672888699 0.535E-03 0.6354805398 0.0383222556 6.7647 + 11 -154.1670582712 0.431E-03 0.6341514965 0.0382816747 8.1587 + 14 -154.1668253304 0.397E-03 0.6330257204 0.0382256024 9.2356 + 19 -154.1665512715 0.326E-03 0.6319317521 0.0381570587 10.7918 + 24 -154.1665651082 0.308E-03 0.6318206977 0.0381720321 12.6870 + 28 -154.1662879508 0.281E-03 0.6305261810 0.0381087319 13.8846 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.159240 s ] [ CPU TIME: 4327.456418 s ] <<<<< .. + +* Number of generators 37938 + +.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.159621 s ] [ CPU TIME: 4327.484016 s ] <<<<< .. + +* Number of selectors 37938 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 46964 +* Number of fragmented tasks 8028 +* Number of threads for PT2 72 +* Memory (Gb) 0.4242192404717207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1084971061 0.757E-03 0.6464191490 0.0403602383 4.6741 + 8 -154.1075107312 0.531E-03 0.6408328444 0.0401850160 6.6662 + 12 -154.1082062006 0.467E-03 0.6437737383 0.0403696370 8.5946 + 19 -154.1088263606 0.399E-03 0.6483284556 0.0404455789 10.6976 + 25 -154.1085876455 0.327E-03 0.6473227908 0.0403869333 12.8618 + 30 -154.1083784378 0.309E-03 0.6462072479 0.0403467182 14.3520 + 35 -154.1083771204 0.270E-03 0.6461403078 0.0403469553 15.7721 +========== ================= =========== =============== =============== ================= + n_d = 53690 + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.202415 + +.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.032359 s ] [ CPU TIME: 5519.836232 s ] <<<<< .. + +* Number of generators 37953 + +.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.032726 s ] [ CPU TIME: 5519.863921 s ] <<<<< .. + +* Number of selectors 37953 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.247592 +* Correlation ratio 0.7514226731963757 + +Summary at N_det = 37965 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02137450 -153.95771560 +# Excit. (au) 0.00000000 0.06365890 +# Excit. (eV) 0.00000000 1.73224756 +# PT2 -0.14491678 0.00026840 -0.15066032 0.00024571 +# rPT2 -0.13959640 0.00025855 -0.14481715 0.00023618 +# +# E+PT2 -154.16629128 0.00026840 -154.10837592 0.00024571 +# E+rPT2 -154.16097090 0.00025855 -154.10253275 0.00023618 +# Excit. (au) 0.00000000 0.00037958 0.05791535 0.00036388 +# Excit. (eV) 0.00000000 0.01032878 1.57595769 0.00990180 +# ============ ============================= ============================= + + N_det = 37965 + N_states = 2 + N_sop = 7622 + + * State 1 + < S^2 > = 1.162088437562969E-010 + E = -154.021374498032 + Variance = 0.630472106730295 + PT norm = 0.195224417700435 + PT2 = -0.144916777340434 + rPT2 = -0.139596399342748 + E+PT2 = -154.166291275372 +/- 2.684003040812061E-004 + E+rPT2 = -154.160970897374 +/- 2.585464341662591E-004 + + * State 2 + < S^2 > = 1.678858383246259E-010 + E = -153.957715598562 + Variance = 0.646204837299610 + PT norm = 0.200869639442798 + PT2 = -0.150660321871663 + rPT2 = -0.144817150834474 + E+PT2 = -154.108375920434 +/- 2.457093787567505E-004 + E+rPT2 = -154.102532749397 +/- 2.361798496300295E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.365889946937386E-002 1.73224756321028 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.791535493814495E-002 1.57595769484400 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.843814797762548E-002 1.59018362360262 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.597630237449 + Vee = 149.181847717132 + Vecp = 0.000000000000000E+000 + T = 153.944588415241 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.063487174898 + Vee = 148.828251935769 + Vecp = 0.000000000000000E+000 + T = 153.827700033523 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2082 -154.18523879 + -0.2739 -154.18407007 + -0.3268 -154.18279416 + -0.3646 -154.18210434 + -0.3954 -154.18154703 + -0.4114 -154.18103353 + -0.4196 -154.18084753 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2141 -154.12476589 0.06047291 1.64555226 + -0.2816 -154.12464685 0.05942322 1.61698871 + -0.3328 -154.12389387 0.05890029 1.60275904 + -0.3711 -154.12318288 0.05892145 1.60333505 + -0.4007 -154.12337682 0.05817021 1.58289278 + -0.4181 -154.12363695 0.05739658 1.56184112 + -0.4332 -154.12438671 0.05646082 1.53637781 + =========== =================== =================== =================== + +* Number of unique alpha determinants 15457 +* Number of unique beta determinants 15457 + +.. >>>>> [ RES MEM : 2.034340 GB ] [ VIRT MEM : 8.579052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.501578 s ] [ CPU TIME: 5553.476798 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 90024 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1651770845055580 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0213747838 0.000000 0.171E-01 -153.9577156009 0.000000 0.178E-01 + 2 -154.0767962311 0.000002 0.571E-03 -154.0131369674 0.000002 0.670E-03 + 3 -154.0774166762 0.000000 0.693E-04 -154.0138025689 0.000000 0.975E-04 + 4 -154.0774794067 0.000000 0.327E-05 -154.0138727148 0.000000 0.439E-05 + 5 -154.0774841565 0.000000 0.220E-06 -154.0138788704 0.000000 0.466E-06 + 6 -154.0774844996 0.000000 0.120E-07 -154.0138794448 0.000000 0.325E-07 + 7 -154.0774845236 0.000000 0.763E-09 -154.0138795013 0.000000 0.249E-08 + 8 -154.0774845250 0.000000 0.449E-10 -154.0138795059 0.000000 0.189E-09 + 9 -154.0774845251 -0.000000 0.232E-11 -154.0138795063 0.000000 0.123E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.137230 GB ] [ VIRT MEM : 8.699249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.161483 s ] [ CPU TIME: 5816.306211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.097008 GB ] [ VIRT MEM : 8.638206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.166765 s ] [ CPU TIME: 5816.686273 s ] <<<<< .. + +* Energy of state 1 -154.0774845251192 +* S^2 of state 1 -0.2843385581938936E-12 +* Energy of state 2 -154.0138795062693 +* S^2 of state 2 0.9065758463186809E-12 +* Saved determinants 90024 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.252412 + +.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.641111 s ] [ CPU TIME: 5865.896369 s ] <<<<< .. + +* Number of generators 89937 + +.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.641619 s ] [ CPU TIME: 5865.933373 s ] <<<<< .. + +* Number of selectors 89937 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0774845251192 +* PT2 Energy denominator -154.0138795062693 + +.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.688032 s ] [ CPU TIME: 5869.265668 s ] <<<<< .. + +* Number of generators 89850 + +.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.688538 s ] [ CPU TIME: 5869.302685 s ] <<<<< .. + +* Number of selectors 89850 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 122358 +* Number of fragmented tasks 13680 +* Number of threads for PT2 72 +* Memory (Gb) 0.9964806865900755 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1730015836 0.160E-02 0.4665487376 0.0219778695 9.6929 + 7 -154.1727452369 0.653E-03 0.4635457277 0.0219691236 11.3953 + 9 -154.1734154413 0.692E-03 0.4673110579 0.0220891880 12.4148 + 11 -154.1731984367 0.776E-03 0.4665420688 0.0220247571 14.2348 + 14 -154.1730943858 0.610E-03 0.4666515176 0.0219789826 16.1908 + 17 -154.1730418553 0.477E-03 0.4668938103 0.0219475479 17.4674 + 19 -154.1729822734 0.449E-03 0.4665258741 0.0219430029 18.4729 + 21 -154.1729823839 0.408E-03 0.4657709866 0.0219672956 19.7598 + 22 -154.1728161763 0.424E-03 0.4646447593 0.0219416390 22.0678 + 28 -154.1729856991 0.356E-03 0.4657725726 0.0219703007 23.9298 + 30 -154.1731223300 0.345E-03 0.4666832674 0.0219960085 25.6998 + 33 -154.1729104851 0.340E-03 0.4659381604 0.0219374824 27.8815 + 35 -154.1729515098 0.322E-03 0.4664575722 0.0219332451 29.0638 + 39 -154.1728977945 0.282E-03 0.4658836382 0.0219325452 30.0898 + 41 -154.1727897895 0.283E-03 0.4652515703 0.0219129000 32.5618 + 47 -154.1728939840 0.278E-03 0.4661583854 0.0219244075 34.3089 + 48 -154.1729223982 0.274E-03 0.4662970331 0.0219292699 36.9718 + 55 -154.1728463854 0.245E-03 0.4654911161 0.0219231186 38.1228 + 58 -154.1728027372 0.244E-03 0.4652928615 0.0219152117 40.3368 + 62 -154.1726799349 0.218E-03 0.4642401904 0.0219063008 41.3759 + 70 -154.1727404996 0.188E-03 0.4646703230 0.0219135412 42.5363 + 71 -154.1727316696 0.186E-03 0.4646653009 0.0219099186 44.1568 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.918814 s ] [ CPU TIME: 9069.337265 s ] <<<<< .. + +* Number of generators 89860 + +.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.919302 s ] [ CPU TIME: 9069.372833 s ] <<<<< .. + +* Number of selectors 89860 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 120154 +* Number of fragmented tasks 13122 +* Number of threads for PT2 72 +* Memory (Gb) 0.9964811809360981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1133082741 0.158E-02 0.4744853863 0.0234534137 6.9204 + 4 -154.1130590417 0.110E-02 0.4730924718 0.0233969053 8.9437 + 6 -154.1137881917 0.862E-03 0.4776621723 0.0234911832 10.5022 + 8 -154.1142469758 0.778E-03 0.4809511271 0.0235236528 11.5688 + 10 -154.1145387328 0.616E-03 0.4824699139 0.0235831726 13.5439 + 11 -154.1144377045 0.565E-03 0.4821136881 0.0235646377 14.6417 + 15 -154.1147868811 0.536E-03 0.4838183046 0.0236464503 17.2454 + 18 -154.1149446144 0.530E-03 0.4845050701 0.0236827802 18.5038 + 22 -154.1144490578 0.498E-03 0.4820211794 0.0235727105 20.8487 + 25 -154.1142808137 0.432E-03 0.4811378536 0.0235398755 22.6167 + 28 -154.1143922297 0.395E-03 0.4821207556 0.0235503932 23.7327 + 30 -154.1144779308 0.361E-03 0.4825899559 0.0235663299 25.1744 + 32 -154.1144633305 0.338E-03 0.4825147783 0.0235644476 26.6895 + 34 -154.1144206337 0.314E-03 0.4826214008 0.0235424530 28.1277 + 38 -154.1145432109 0.322E-03 0.4827201335 0.0235909943 30.3021 + 41 -154.1145589092 0.323E-03 0.4823812495 0.0236105187 32.2248 + 42 -154.1145241406 0.317E-03 0.4821837513 0.0236034430 34.2017 + 47 -154.1145842042 0.305E-03 0.4824347483 0.0236209619 35.2138 + 52 -154.1145331158 0.291E-03 0.4821123466 0.0236108475 36.3250 + 55 -154.1145260032 0.268E-03 0.4820744494 0.0236115830 37.9337 + 58 -154.1144619204 0.255E-03 0.4814606535 0.0236087511 39.6117 + 67 -154.1145794972 0.251E-03 0.4826042410 0.0236154904 41.0387 + 69 -154.1145639056 0.244E-03 0.4825545532 0.0236116604 44.8097 + 77 -154.1145902400 0.220E-03 0.4826347942 0.0236211603 45.8726 + 80 -154.1145581624 0.203E-03 0.4824967942 0.0236130329 47.0517 + 87 -154.1145583326 0.190E-03 0.4825690850 0.0236101739 48.4587 + 91 -154.1146109479 0.178E-03 0.4829075642 0.0236181290 50.8339 +========== ================= =========== =============== =============== ================= + n_d = 127313 + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.252412 + +.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.202024 s ] [ CPU TIME: 12703.537831 s ] <<<<< .. + +* Number of generators 89937 + +.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.202511 s ] [ CPU TIME: 12703.572434 s ] <<<<< .. + +* Number of selectors 89937 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.321319 +* Correlation ratio 0.8368712935415119 + +Summary at N_det = 90024 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07748453 -154.01387951 +# Excit. (au) 0.00000000 0.06360502 +# Excit. (eV) 0.00000000 1.73078140 +# PT2 -0.09523573 0.00017745 -0.10074134 0.00017521 +# rPT2 -0.09319357 0.00017364 -0.09841686 0.00017116 +# +# E+PT2 -154.17272026 0.00017745 -154.11462084 0.00017521 +# E+rPT2 -154.17067809 0.00017364 -154.11229636 0.00017116 +# Excit. (au) 0.00000000 0.00025095 0.05809941 0.00024937 +# Excit. (eV) 0.00000000 0.00682873 1.58096619 0.00678571 +# ============ ============================= ============================= + + N_det = 90024 + N_states = 2 + N_sop = 17093 + + * State 1 + < S^2 > = -2.843385581938936E-013 + E = -154.077484525119 + Variance = 0.464462284279399 + PT norm = 0.148030871993916 + PT2 = -9.523573052927650E-002 + rPT2 = -9.319356693717908E-002 + E+PT2 = -154.172720255648 +/- 1.774493417901810E-004 + E+rPT2 = -154.170678092056 +/- 1.736442511668234E-004 + + * State 2 + < S^2 > = 9.065758463186809E-013 + E = -154.013879506269 + Variance = 0.483058367116307 + PT norm = 0.153683751480008 + PT2 = -0.100741335786187 + rPT2 = -9.841685798834768E-002 + E+PT2 = -154.114620842056 +/- 1.752060363224255E-004 + E+rPT2 = -154.112296364258 +/- 1.711633805615041E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.360501884987002E-002 1.73078139630169 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.809941359295930E-002 1.58096618790542 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.838172779868955E-002 1.58864835173502 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.678453179525 + Vee = 149.151363803147 + Vecp = 0.000000000000000E+000 + T = 153.999785244214 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.159011811945 + Vee = 148.808141622070 + Vecp = 0.000000000000000E+000 + T = 153.887171076562 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1396 -154.19017363 + -0.2082 -154.18772265 + -0.2739 -154.18634431 + -0.3268 -154.18516980 + -0.3646 -154.18445116 + -0.3954 -154.18388131 + -0.4114 -154.18340464 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1448 -154.13300538 0.05716825 1.55562794 + -0.2141 -154.12885413 0.05886852 1.60189472 + -0.2816 -154.12754146 0.05880285 1.60010762 + -0.3328 -154.12655863 0.05861117 1.59489177 + -0.3711 -154.12578753 0.05866363 1.59631932 + -0.4007 -154.12566128 0.05822003 1.58424836 + -0.4181 -154.12567395 0.05773070 1.57093288 + =========== =================== =================== =================== + +* Number of unique beta determinants 35202 +* Number of unique alpha determinants 35202 + +.. >>>>> [ RES MEM : 3.050068 GB ] [ VIRT MEM : 9.229137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.821559 s ] [ CPU TIME: 12819.521282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 217360 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3923803083598614 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0774850566 0.000000 0.567E-02 -154.0138759968 0.000004 0.646E-02 + 2 -154.0958999417 0.000001 0.997E-03 -154.0344798793 0.000001 0.152E-02 + 3 -154.0966852589 0.000001 0.135E-03 -154.0356887511 0.000000 0.312E-03 + 4 -154.0969576544 0.000000 0.471E-04 -154.0362232998 0.000000 0.102E-03 + 5 -154.0970212445 0.000000 0.176E-05 -154.0363551629 0.000000 0.444E-05 + 6 -154.0970248724 0.000000 0.144E-06 -154.0363634513 0.000000 0.405E-06 + 7 -154.0970251448 0.000000 0.115E-07 -154.0363641458 0.000000 0.265E-07 + 8 -154.0970251652 0.000000 0.950E-09 -154.0363641948 0.000000 0.203E-08 + 9 -154.0970251674 0.000000 0.143E-09 -154.0363641985 0.000000 0.197E-09 + 10 -154.0970251676 0.000000 0.100E-10 -154.0363641989 0.000000 0.156E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.785439 GB ] [ VIRT MEM : 8.994595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.443880 s ] [ CPU TIME: 13849.857316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.678707 GB ] [ VIRT MEM : 8.848591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.459105 s ] [ CPU TIME: 13850.951490 s ] <<<<< .. + +* Energy of state 1 -154.0970251676225 +* S^2 of state 1 0.1557289588808099E-10 +* Energy of state 2 -154.0363641988733 +* S^2 of state 2 0.1060784129915800E-10 +* Saved determinants 217360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.368011 + +.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.862420 s ] [ CPU TIME: 13926.048645 s ] <<<<< .. + +* Number of generators 216326 + +.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.863193 s ] [ CPU TIME: 13926.105805 s ] <<<<< .. + +* Number of selectors 216326 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* PT2 Energy denominator -154.0970251676225 +* PT2 Energy denominator -154.0363641988733 + +.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.002375 s ] [ CPU TIME: 13936.099729 s ] <<<<< .. + +* Number of generators 215524 + +.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.003136 s ] [ CPU TIME: 13936.156370 s ] <<<<< .. + +* Number of selectors 215524 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 284179 +* Number of fragmented tasks 17011 +* Number of threads for PT2 72 +* Memory (Gb) 2.396193711012602 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1782175572 0.219E-02 0.4216402221 0.0172108090 15.9495 + 4 -154.1794780311 0.201E-02 0.4303028515 0.0174125586 18.4891 + 6 -154.1791377611 0.124E-02 0.4272377078 0.0173997881 20.6148 + 7 -154.1788851192 0.107E-02 0.4252387318 0.0173663389 22.3009 + 8 -154.1786130858 0.908E-03 0.4228986934 0.0173399667 29.5058 + 15 -154.1787736778 0.657E-03 0.4239582655 0.0173586794 32.9398 + 18 -154.1785377350 0.548E-03 0.4224435199 0.0173145415 34.8459 + 19 -154.1783408243 0.555E-03 0.4209717119 0.0172858609 37.3088 + 20 -154.1784228101 0.542E-03 0.4215890526 0.0172911290 40.7268 + 26 -154.1782820455 0.429E-03 0.4210196270 0.0172554059 42.3398 + 27 -154.1783453154 0.417E-03 0.4216458645 0.0172609773 44.8248 + 28 -154.1783574528 0.402E-03 0.4219731830 0.0172576879 46.2648 + 29 -154.1783984216 0.376E-03 0.4221103330 0.0172650863 48.6448 + 31 -154.1783972386 0.351E-03 0.4219687555 0.0172686687 49.7305 + 34 -154.1784607285 0.307E-03 0.4219944799 0.0172912779 52.2998 + 35 -154.1784614891 0.298E-03 0.4218506671 0.0172954551 55.8373 + 40 -154.1784918663 0.269E-03 0.4221390194 0.0172960293 58.0827 + 41 -154.1784678800 0.263E-03 0.4219813302 0.0172915911 60.4376 + 43 -154.1783298050 0.255E-03 0.4213343319 0.0172601048 61.8850 + 45 -154.1783049709 0.249E-03 0.4212813511 0.0172530510 63.4158 + 50 -154.1783503924 0.242E-03 0.4213778828 0.0172660715 66.6428 + 52 -154.1783333723 0.236E-03 0.4212422759 0.0172618108 69.7578 + 56 -154.1783545976 0.220E-03 0.4212876138 0.0172691510 70.9768 + 58 -154.1783197474 0.214E-03 0.4211937042 0.0172596210 72.5287 + 61 -154.1783395084 0.200E-03 0.4215054105 0.0172537814 74.8598 + 64 -154.1783053403 0.198E-03 0.4214322646 0.0172439719 76.1168 + 67 -154.1783689042 0.187E-03 0.4220365189 0.0172470839 77.5398 + 69 -154.1783546231 0.182E-03 0.4218806204 0.0172481309 78.6712 + 74 -154.1782691082 0.179E-03 0.4212778444 0.0172370175 81.7038 + 77 -154.1783798648 0.184E-03 0.4220522899 0.0172521249 83.2389 + 81 -154.1784311885 0.178E-03 0.4224211563 0.0172591165 85.5108 + 84 -154.1784970116 0.184E-03 0.4228545617 0.0172678947 86.5757 + 85 -154.1784918451 0.181E-03 0.4228235576 0.0172670269 89.3198 + 91 -154.1785019020 0.174E-03 0.4229583427 0.0172669232 94.5147 + 98 -154.1785125742 0.165E-03 0.4229879637 0.0172706975 95.5338 + 103 -154.1785731249 0.158E-03 0.4232178397 0.0172861777 100.7484 + 109 -154.1785177560 0.147E-03 0.4228193080 0.0172782128 101.8404 + 113 -154.1785309844 0.143E-03 0.4229262866 0.0172799212 103.0859 + 114 -154.1785318439 0.141E-03 0.4229403561 0.0172798172 106.7077 + 122 -154.1785502383 0.130E-03 0.4230330830 0.0172843552 108.5582 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.584272 s ] [ CPU TIME: 21707.922234 s ] <<<<< .. + +* Number of generators 215734 + +.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.585048 s ] [ CPU TIME: 21707.977812 s ] <<<<< .. + +* Number of selectors 215734 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 281464 +* Number of fragmented tasks 17038 +* Number of threads for PT2 72 +* Memory (Gb) 2.396204092279076 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1196717188 0.854E-03 0.4225949396 0.0180792716 16.5815 + 5 -154.1199889833 0.528E-03 0.4266191372 0.0180238155 20.0839 + 7 -154.1194591837 0.711E-03 0.4245034980 0.0179041003 22.4784 + 8 -154.1196862458 0.683E-03 0.4262645134 0.0179266327 24.6926 + 9 -154.1198266852 0.569E-03 0.4275970219 0.0179387201 26.4519 + 12 -154.1199172177 0.508E-03 0.4275106203 0.0179758171 29.1350 + 13 -154.1198159098 0.478E-03 0.4263276469 0.0179854228 32.1928 + 15 -154.1199906623 0.462E-03 0.4275670960 0.0180077879 34.5499 + 18 -154.1201513571 0.397E-03 0.4285190216 0.0180350478 35.7422 + 19 -154.1201863080 0.377E-03 0.4289541646 0.0180338690 37.5329 + 20 -154.1202632418 0.360E-03 0.4293283802 0.0180538116 39.6112 + 23 -154.1205600525 0.376E-03 0.4320169090 0.0180719338 41.6782 + 25 -154.1204487559 0.366E-03 0.4315495828 0.0180493960 43.5519 + 26 -154.1205701795 0.351E-03 0.4319644684 0.0180887718 45.4753 + 28 -154.1207718031 0.356E-03 0.4327835365 0.0181348262 48.4219 + 30 -154.1209314343 0.356E-03 0.4338764644 0.0181576327 50.0259 + 31 -154.1209089237 0.351E-03 0.4333905633 0.0181665666 52.1439 + 34 -154.1208993530 0.329E-03 0.4336501373 0.0181561670 53.6239 + 36 -154.1208569217 0.314E-03 0.4332985502 0.0181514998 55.9679 + 37 -154.1208761214 0.306E-03 0.4333577635 0.0181562502 57.1267 + 40 -154.1209367418 0.266E-03 0.4336517308 0.0181657351 59.3389 + 41 -154.1209598107 0.261E-03 0.4336073604 0.0181744936 60.6409 + 42 -154.1209226328 0.257E-03 0.4334513343 0.0181659100 62.6809 + 46 -154.1209439866 0.242E-03 0.4331815170 0.0181819071 64.3349 + 47 -154.1208927577 0.242E-03 0.4327478223 0.0181778386 68.1679 + 52 -154.1208933843 0.217E-03 0.4327779622 0.0181750721 70.4033 + 56 -154.1208809736 0.200E-03 0.4323872820 0.0181837303 71.4729 + 58 -154.1207796092 0.211E-03 0.4318465986 0.0181643883 73.4469 + 63 -154.1209231606 0.221E-03 0.4328279831 0.0181859943 75.8489 + 67 -154.1209450208 0.212E-03 0.4329023310 0.0181917958 76.9045 + 68 -154.1209353601 0.214E-03 0.4328480981 0.0181896140 78.1824 + 69 -154.1209187752 0.211E-03 0.4327572627 0.0181855665 80.4469 + 71 -154.1209322801 0.207E-03 0.4329967920 0.0181830394 81.8399 + 74 -154.1208751924 0.206E-03 0.4326822252 0.0181718545 83.2639 + 78 -154.1208111506 0.187E-03 0.4322157947 0.0181655770 84.9631 + 80 -154.1208058527 0.183E-03 0.4322444852 0.0181630575 88.2399 + 87 -154.1208494849 0.182E-03 0.4325435816 0.0181684125 90.3739 + 89 -154.1208470716 0.178E-03 0.4325331819 0.0181683085 91.9571 + 91 -154.1208330863 0.174E-03 0.4324723173 0.0181644954 93.4339 + 93 -154.1207887995 0.173E-03 0.4322411653 0.0181553714 94.5669 + 97 -154.1207795678 0.158E-03 0.4323342934 0.0181480354 97.7354 + 104 -154.1207569527 0.156E-03 0.4321670729 0.0181460476 100.1088 + 105 -154.1207604939 0.155E-03 0.4322367933 0.0181450354 103.0299 + 114 -154.1207025057 0.147E-03 0.4321905893 0.0181244600 106.8554 +========== ================= =========== =============== =============== ================= + n_d = 307393 + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.368011 + +.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.457403 s ] [ CPU TIME: 29366.791067 s ] <<<<< .. + +* Number of generators 216326 + +.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.458174 s ] [ CPU TIME: 29366.847357 s ] <<<<< .. + +* Number of selectors 216326 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.381982 +* Correlation ratio 0.8612957871946604 + +Summary at N_det = 217360 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09702517 -154.03636420 +# Excit. (au) 0.00000000 0.06066097 +# Excit. (eV) 0.00000000 1.65066968 +# PT2 -0.08152507 0.00012988 -0.08431164 0.00014487 +# rPT2 -0.08013990 0.00012767 -0.08281117 0.00014229 +# +# E+PT2 -154.17855024 0.00012988 -154.12067584 0.00014487 +# E+rPT2 -154.17716507 0.00012767 -154.11917537 0.00014229 +# Excit. (au) 0.00000000 0.00018367 0.05787440 0.00019457 +# Excit. (eV) 0.00000000 0.00499804 1.57484317 0.00529440 +# ============ ============================= ============================= + + N_det = 217360 + N_states = 2 + N_sop = 33405 + + * State 1 + < S^2 > = 1.557289588808099E-011 + E = -154.097025167622 + Variance = 0.423033082961030 + PT norm = 0.131469978386002 + PT2 = -8.152507063264980E-002 + rPT2 = -8.013990406377006E-002 + E+PT2 = -154.178550238255 +/- 1.298775271453701E-004 + E+rPT2 = -154.177165071686 +/- 1.276708193528535E-004 + + * State 2 + < S^2 > = 1.060784129915800E-011 + E = -154.036364198873 + Variance = 0.432049703462301 + PT norm = 0.134607589285529 + PT2 = -8.431164237072156E-002 + rPT2 = -8.281116996375761E-002 + E+PT2 = -154.120675841244 +/- 1.448709177951463E-004 + E+rPT2 = -154.119175368837 +/- 1.422926876882371E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.066096874911864E-002 1.65066968127826 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.787439701104688E-002 1.57484317244413 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.798970284914162E-002 1.57798080533958 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.805471776207 + Vee = 149.216656298989 + Vecp = 0.000000000000000E+000 + T = 154.041970702551 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.418031838775 + Vee = 148.972439131682 + Vecp = 0.000000000000000E+000 + T = 153.959408901175 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0932 -154.21699036 + -0.1396 -154.19627497 + -0.2082 -154.19170974 + -0.2739 -154.18967530 + -0.3268 -154.18827730 + -0.3646 -154.18741941 + -0.3954 -154.18676491 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0984 -154.15567862 0.06131174 1.66837804 + -0.1448 -154.13906269 0.05721228 1.55682611 + -0.2141 -154.13328412 0.05842562 1.58984282 + -0.2816 -154.13116384 0.05851146 1.59217866 + -0.3328 -154.12987347 0.05840383 1.58924987 + -0.3711 -154.12895592 0.05846349 1.59087328 + -0.4007 -154.12861899 0.05814593 1.58223188 + =========== =================== =================== =================== + +* Number of unique beta determinants 74795 +* Number of unique alpha determinants 74795 + +.. >>>>> [ RES MEM : 3.254742 GB ] [ VIRT MEM : 9.244549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.399056 s ] [ CPU TIME: 29720.316643 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 524441 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9165960252285004 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0970124050 0.000006 0.237E-02 -154.0363305260 0.000012 0.301E-02 + 2 -154.1052478099 0.000000 0.538E-03 -154.0468542564 0.000000 0.829E-03 + 3 -154.1056426732 0.000000 0.874E-04 -154.0474505489 0.000000 0.189E-03 + 4 -154.1058540669 0.000000 0.264E-04 -154.0478317926 0.000000 0.571E-04 + 5 -154.1059072932 0.000000 0.165E-05 -154.0479389947 0.000000 0.414E-05 + 6 -154.1059108403 0.000000 0.180E-06 -154.0479467727 0.000000 0.449E-06 + 7 -154.1059112187 0.000000 0.169E-07 -154.0479476001 0.000000 0.338E-07 + 8 -154.1059112525 0.000000 0.162E-08 -154.0479476690 0.000000 0.304E-08 + 9 -154.1059112566 0.000000 0.306E-09 -154.0479476748 0.000000 0.324E-09 + 10 -154.1059112572 0.000000 0.280E-10 -154.0479476755 0.000000 0.354E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.697678 GB ] [ VIRT MEM : 9.844742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.460432 s ] [ CPU TIME: 32807.012969 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.205521 GB ] [ VIRT MEM : 9.257328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.533545 s ] [ CPU TIME: 32811.997522 s ] <<<<< .. + +* Energy of state 1 -154.1059112572138 +* S^2 of state 1 0.3190373048657686E-10 +* Energy of state 2 -154.0479476754522 +* S^2 of state 2 0.8536438945566483E-10 +* Saved determinants 524441 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.437218 + +.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.475786 s ] [ CPU TIME: 32937.621186 s ] <<<<< .. + +* Number of generators 520331 + +.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.477284 s ] [ CPU TIME: 32937.727908 s ] <<<<< .. + +* Number of selectors 520331 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* PT2 Energy denominator -154.1059112572138 +* PT2 Energy denominator -154.0479476754522 + +.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.907532 s ] [ CPU TIME: 32968.199231 s ] <<<<< .. + +* Number of generators 515891 + +.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.908970 s ] [ CPU TIME: 32968.301542 s ] <<<<< .. + +* Number of selectors 515891 +* Number of comb teeth 100 +* pt2_n_tasks_max 52 +* Number of tasks 677771 +* Number of fragmented tasks 19210 +* Number of threads for PT2 72 +* Memory (Gb) 5.771528637297451 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1799241857 0.751E-03 0.3883542172 0.0153834914 34.0757 + 4 -154.1807536794 0.104E-02 0.3949012438 0.0154601181 35.1312 + 5 -154.1799127368 0.116E-02 0.3916419231 0.0152357713 43.5560 + 7 -154.1806644219 0.973E-03 0.3953205401 0.0153907402 45.7413 + 8 -154.1804792900 0.798E-03 0.3942182439 0.0153651542 49.8431 + 9 -154.1804755252 0.700E-03 0.3947803844 0.0153403552 54.1000 + 11 -154.1807603830 0.739E-03 0.3962527029 0.0153932747 58.5373 + 12 -154.1807476633 0.685E-03 0.3965181835 0.0153796911 60.7200 + 13 -154.1810445817 0.698E-03 0.3982472382 0.0154365702 65.1558 + 14 -154.1812627020 0.683E-03 0.3995455536 0.0154790695 69.2660 + 18 -154.1811540778 0.520E-03 0.3989740560 0.0154562959 71.0983 + 19 -154.1811261019 0.492E-03 0.3987664960 0.0154499123 75.3710 + 20 -154.1811180533 0.457E-03 0.3990221455 0.0154408321 78.4440 + 22 -154.1810557991 0.420E-03 0.3987866205 0.0154243200 81.3460 + 24 -154.1809288434 0.399E-03 0.3979217747 0.0154056136 86.4020 + 26 -154.1808368397 0.349E-03 0.3972885654 0.0153954971 88.3692 + 27 -154.1809583527 0.358E-03 0.3979316729 0.0154199503 92.8915 + 29 -154.1808938770 0.337E-03 0.3980901642 0.0153945910 99.7890 + 30 -154.1809517373 0.331E-03 0.3984628899 0.0154020338 100.8300 + 32 -154.1811698315 0.338E-03 0.3998212835 0.0154393025 103.2830 + 33 -154.1811938754 0.328E-03 0.4002533724 0.0154324351 106.6650 + 34 -154.1811743588 0.319E-03 0.4001772010 0.0154263917 109.8805 + 36 -154.1812836776 0.320E-03 0.4010043811 0.0154419453 112.3620 + 39 -154.1811297839 0.304E-03 0.3999907857 0.0154164977 127.6100 + 45 -154.1811976997 0.279E-03 0.4011325725 0.0154034817 128.6204 + 47 -154.1812611880 0.275E-03 0.4016236339 0.0154133325 133.0030 + 51 -154.1812461606 0.268E-03 0.4016168727 0.0154046223 138.3810 + 52 -154.1812339624 0.263E-03 0.4014733536 0.0154056833 139.7747 + 54 -154.1811173113 0.259E-03 0.4007872807 0.0153859439 143.3720 + 56 -154.1810809021 0.253E-03 0.4006894029 0.0153767125 145.4452 + 61 -154.1810276142 0.239E-03 0.4005527599 0.0153623965 147.4648 + 62 -154.1810352786 0.225E-03 0.4006053667 0.0153629441 152.2766 + 63 -154.1810538910 0.222E-03 0.4006441272 0.0153680020 154.3970 + 68 -154.1811484282 0.225E-03 0.4011657850 0.0153872785 157.2900 + 70 -154.1811199088 0.219E-03 0.4011275008 0.0153787814 160.5980 + 71 -154.1811080999 0.207E-03 0.4009848736 0.0153788894 163.0270 + 74 -154.1811257471 0.200E-03 0.4011996385 0.0153778921 166.0489 + 75 -154.1811325675 0.197E-03 0.4013309850 0.0153758227 169.9762 + 77 -154.1811682925 0.194E-03 0.4016072732 0.0153795102 172.6670 + 82 -154.1811429499 0.194E-03 0.4016551988 0.0153678717 174.9310 + 85 -154.1811438742 0.195E-03 0.4016126371 0.0153697892 176.9740 + 86 -154.1811204625 0.194E-03 0.4013617571 0.0153691229 178.4481 + 87 -154.1811270985 0.192E-03 0.4012821718 0.0153736615 180.2281 + 91 -154.1810728375 0.182E-03 0.4008340422 0.0153677346 182.6150 + 92 -154.1810816731 0.181E-03 0.4008478118 0.0153700921 184.9070 + 93 -154.1810934939 0.179E-03 0.4008948294 0.0153722445 189.7480 + 97 -154.1810501936 0.174E-03 0.4005699048 0.0153674411 194.2055 + 103 -154.1810255959 0.166E-03 0.4004567769 0.0153620896 195.5000 + 104 -154.1810337740 0.164E-03 0.4005340107 0.0153626249 198.1256 + 105 -154.1810411485 0.163E-03 0.4006185132 0.0153625000 199.9074 + 111 -154.1810705674 0.164E-03 0.4007287129 0.0153696403 202.7880 + 114 -154.1811178364 0.163E-03 0.4010389345 0.0153768723 204.4981 + 115 -154.1811302018 0.162E-03 0.4011300359 0.0153785934 210.9993 + 120 -154.1811947629 0.156E-03 0.4015481485 0.0153880573 212.1990 + 123 -154.1812148313 0.156E-03 0.4016786546 0.0153909479 217.6520 + 124 -154.1812056664 0.155E-03 0.4016177719 0.0153897047 220.3670 + 126 -154.1812182046 0.154E-03 0.4017236264 0.0153909341 222.3153 + 131 -154.1812451930 0.153E-03 0.4017311193 0.0154011446 224.1570 + 135 -154.1812688604 0.150E-03 0.4019395159 0.0154031265 225.3890 + 136 -154.1812790919 0.149E-03 0.4020330981 0.0154036800 227.4560 + 137 -154.1812970123 0.149E-03 0.4021598076 0.0154058220 228.8680 + 138 -154.1813159490 0.149E-03 0.4022894070 0.0154086313 230.1116 + 139 -154.1813301455 0.149E-03 0.4023768494 0.0154109612 233.9489 + 143 -154.1813216324 0.149E-03 0.4023616001 0.0154082699 237.3138 + 147 -154.1813356149 0.146E-03 0.4024678936 0.0154099949 239.8314 + 149 -154.1813763057 0.137E-03 0.4026778520 0.0154187504 242.4969 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.896177 s ] [ CPU TIME: 50306.095098 s ] <<<<< .. + +* Number of generators 518087 + +.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.897684 s ] [ CPU TIME: 50306.203927 s ] <<<<< .. + +* Number of selectors 518087 +* Number of comb teeth 100 +* pt2_n_tasks_max 52 +* Number of tasks 676523 +* Number of fragmented tasks 19836 +* Number of threads for PT2 72 +* Memory (Gb) 5.771637195684016 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1221439007 0.238E-03 0.3943782911 0.0152581728 34.2784 + 4 -154.1231846370 0.115E-02 0.4001531943 0.0154515830 36.1353 + 5 -154.1234802029 0.858E-03 0.4024993812 0.0154868712 43.7675 + 7 -154.1235014992 0.832E-03 0.4022228713 0.0154980792 46.9403 + 8 -154.1240408851 0.893E-03 0.4051053786 0.0156016482 52.1674 + 9 -154.1242761459 0.818E-03 0.4065778044 0.0156412062 58.1333 + 12 -154.1247415987 0.695E-03 0.4098764755 0.0157040883 59.9475 + 13 -154.1247665865 0.638E-03 0.4104021983 0.0156919724 62.1792 + 14 -154.1245984793 0.579E-03 0.4094825368 0.0156588959 67.8764 + 17 -154.1240283485 0.644E-03 0.4054899211 0.0155827803 73.9513 + 19 -154.1239510521 0.572E-03 0.4040108706 0.0155951594 76.6943 + 20 -154.1239145911 0.543E-03 0.4039026874 0.0155848004 81.6943 + 22 -154.1238252471 0.493E-03 0.4034132923 0.0155694208 84.4704 + 23 -154.1238767945 0.473E-03 0.4036910670 0.0155812011 86.2147 + 24 -154.1239768410 0.464E-03 0.4043230565 0.0155971859 91.1243 + 27 -154.1238835197 0.403E-03 0.4040558591 0.0155686638 95.3353 + 28 -154.1239249358 0.390E-03 0.4041796577 0.0155789637 97.2794 + 29 -154.1238665251 0.381E-03 0.4037171760 0.0155726057 105.2981 + 30 -154.1238420592 0.369E-03 0.4036078333 0.0155684596 108.0234 + 32 -154.1237710290 0.351E-03 0.4031255742 0.0155606842 109.1621 + 33 -154.1237615225 0.340E-03 0.4032016079 0.0155543782 110.4664 + 34 -154.1237389877 0.331E-03 0.4032515989 0.0155467325 112.7325 + 36 -154.1237278960 0.294E-03 0.4029413300 0.0155487861 114.9733 + 39 -154.1236826125 0.279E-03 0.4025328760 0.0155458292 117.8947 + 40 -154.1238272335 0.308E-03 0.4034223949 0.0155722129 123.1934 + 41 -154.1238775597 0.282E-03 0.4037282344 0.0155803539 124.6703 + 42 -154.1238246805 0.280E-03 0.4034511817 0.0155695744 127.1032 + 43 -154.1239225639 0.291E-03 0.4039894564 0.0155896799 128.7013 + 45 -154.1240241101 0.286E-03 0.4044233733 0.0156110857 130.7763 + 47 -154.1240128617 0.278E-03 0.4042319860 0.0156121793 135.4863 + 49 -154.1239741966 0.270E-03 0.4038711110 0.0156088225 137.5799 + 50 -154.1239975965 0.266E-03 0.4039262957 0.0156157576 143.3854 + 55 -154.1240452701 0.256E-03 0.4040722774 0.0156291364 148.6844 + 58 -154.1240189230 0.251E-03 0.4038584308 0.0156284879 149.9243 + 62 -154.1241719084 0.253E-03 0.4049194277 0.0156491759 151.9273 + 63 -154.1241706452 0.249E-03 0.4048714618 0.0156508992 157.1403 + 70 -154.1242553383 0.246E-03 0.4052688895 0.0156701222 161.8413 + 73 -154.1242312324 0.237E-03 0.4052521578 0.0156603363 163.1843 + 74 -154.1242685705 0.231E-03 0.4056430986 0.0156605086 166.6133 + 78 -154.1242776778 0.223E-03 0.4056474649 0.0156634378 167.6885 + 79 -154.1243071869 0.222E-03 0.4058655927 0.0156680626 169.5173 + 80 -154.1243054314 0.220E-03 0.4058919063 0.0156675003 173.5355 + 81 -154.1243664100 0.225E-03 0.4062936785 0.0156766669 174.5489 + 83 -154.1243506497 0.220E-03 0.4060955867 0.0156778948 177.3367 + 84 -154.1243505321 0.217E-03 0.4060796609 0.0156784680 181.1274 + 89 -154.1243180784 0.209E-03 0.4058626776 0.0156740585 182.9584 + 92 -154.1243580009 0.203E-03 0.4061984034 0.0156774517 186.8924 + 93 -154.1243434819 0.201E-03 0.4061048805 0.0156750835 188.8044 + 94 -154.1243531407 0.199E-03 0.4061851068 0.0156754744 191.6473 + 97 -154.1243669555 0.194E-03 0.4063132572 0.0156766724 194.6765 + 101 -154.1244105363 0.189E-03 0.4066780925 0.0156818461 197.5803 + 104 -154.1244405016 0.186E-03 0.4068255103 0.0156893746 203.0094 + 111 -154.1244142408 0.181E-03 0.4067015479 0.0156839703 206.5350 + 113 -154.1244361559 0.175E-03 0.4067802511 0.0156904179 208.7180 + 114 -154.1244364993 0.174E-03 0.4067442965 0.0156914754 210.8793 + 119 -154.1244070861 0.173E-03 0.4065050503 0.0156875805 215.1293 + 120 -154.1244140467 0.172E-03 0.4065640379 0.0156885039 217.7164 + 124 -154.1244003440 0.170E-03 0.4064745270 0.0156867919 219.8454 + 125 -154.1244202551 0.170E-03 0.4066105966 0.0156901902 223.8646 + 128 -154.1244157285 0.164E-03 0.4066163107 0.0156894417 228.1396 + 133 -154.1244103710 0.161E-03 0.4065221319 0.0156901941 229.5033 + 136 -154.1244007118 0.159E-03 0.4064951928 0.0156868775 230.7373 + 137 -154.1243942778 0.157E-03 0.4064479803 0.0156851069 234.4614 + 141 -154.1243601150 0.154E-03 0.4062858679 0.0156782402 236.7495 + 143 -154.1243362853 0.153E-03 0.4061280292 0.0156740862 239.2753 + 147 -154.1243004865 0.152E-03 0.4059186605 0.0156680807 241.6787 + 148 -154.1242650162 0.153E-03 0.4057635634 0.0156605558 244.0193 + 149 -154.1242751022 0.153E-03 0.4058078242 0.0156625586 245.8193 + 153 -154.1242839049 0.149E-03 0.4059003516 0.0156630804 249.2593 + 155 -154.1242802948 0.148E-03 0.4058484979 0.0156635540 251.5713 + 156 -154.1242653995 0.147E-03 0.4057237519 0.0156620983 252.7271 + 157 -154.1242607832 0.146E-03 0.4057026237 0.0156615100 254.9013 + 161 -154.1241949976 0.143E-03 0.4052499171 0.0156524969 256.8953 +========== ================= =========== =============== =============== ================= + n_d = 741671 + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.437218 + +.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.273982 s ] [ CPU TIME: 69007.038412 s ] <<<<< .. + +* Number of generators 520331 + +.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.275432 s ] [ CPU TIME: 69007.143096 s ] <<<<< .. + +* Number of selectors 520331 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.363293 +* Correlation ratio 0.8720833076476944 + +Summary at N_det = 524441 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10591126 -154.04794768 +# Excit. (au) 0.00000000 0.05796358 +# Excit. (eV) 0.00000000 1.57727001 +# PT2 -0.07544140 0.00013687 -0.07624120 0.00014193 +# rPT2 -0.07429633 0.00013479 -0.07506623 0.00013975 +# +# E+PT2 -154.18135265 0.00013687 -154.12418888 0.00014193 +# E+rPT2 -154.18020758 0.00013479 -154.12301391 0.00013975 +# Excit. (au) 0.00000000 0.00019357 0.05716378 0.00019718 +# Excit. (eV) 0.00000000 0.00526719 1.55550619 0.00536550 +# ============ ============================= ============================= + + N_det = 524441 + N_states = 2 + N_sop = 59804 + + * State 1 + < S^2 > = 3.190373048657686E-011 + E = -154.105911257214 + Variance = 0.402639557215571 + PT norm = 0.124145879508083 + PT2 = -7.544139627624508E-002 + rPT2 = -7.429632647796569E-002 + E+PT2 = -154.181352653490 +/- 1.368715912017130E-004 + E+rPT2 = -154.180207583692 +/- 1.347941173867583E-004 + + * State 2 + < S^2 > = 8.536438945566483E-011 + E = -154.047947675452 + Variance = 0.405184050354196 + PT norm = 0.125109730839152 + PT2 = -7.624120169147131E-002 + rPT2 = -7.506623164796246E-002 + E+PT2 = -154.124188877144 +/- 1.419345975089520E-004 + E+rPT2 = -154.123013907100 +/- 1.397472119941568E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.796358176161220E-002 1.57727001406612 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.716377634638597E-002 1.55550619167653 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.719367659162344E-002 1.55631981910936 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.912729313250 + Vee = 149.284259609308 + Vecp = 0.000000000000000E+000 + T = 154.072738839683 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.601769229771 + Vee = 149.091468906835 + Vecp = 0.000000000000000E+000 + T = 154.012533040440 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -154.21889064 + -0.0932 -154.21754037 + -0.1396 -154.19943539 + -0.2082 -154.19423028 + -0.2739 -154.19195017 + -0.3268 -154.19047570 + -0.3646 -154.18957047 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0828 -154.16021815 0.05867249 1.59656038 + -0.0984 -154.15714896 0.06039141 1.64333470 + -0.1448 -154.14251755 0.05691784 1.54881397 + -0.2141 -154.13626846 0.05796182 1.57722206 + -0.2816 -154.13381526 0.05813490 1.58193192 + -0.3328 -154.13239091 0.05808479 1.58056829 + -0.3711 -154.13141209 0.05815838 1.58257063 + =========== =================== =================== =================== + +* Number of unique beta determinants 157084 +* Number of unique alpha determinants 157084 + +.. >>>>> [ RES MEM : 3.272362 GB ] [ VIRT MEM : 9.442554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.443619 s ] [ CPU TIME: 70211.126013 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1265077 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.141924444586039 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1058512298 0.000030 0.176E-02 -154.0478894895 0.000031 0.183E-02 + 2 -154.1123944264 0.000001 0.292E-03 -154.0547201037 0.000001 0.314E-03 + 3 -154.1126059287 0.000000 0.386E-04 -154.0549411582 0.000000 0.623E-04 + 4 -154.1126945895 0.000000 0.112E-04 -154.0550682363 0.000000 0.242E-04 + 5 -154.1127207034 0.000000 0.121E-05 -154.0551194750 0.000000 0.225E-05 + 6 -154.1127235413 0.000000 0.208E-06 -154.0551239986 0.000000 0.338E-06 + 7 -154.1127239884 0.000000 0.183E-07 -154.0551245841 0.000000 0.290E-07 + 8 -154.1127240289 0.000000 0.200E-08 -154.0551246496 0.000000 0.410E-08 + 9 -154.1127240332 0.000000 0.274E-09 -154.0551246577 0.000000 0.515E-09 + 10 -154.1127240337 0.000000 0.259E-10 -154.0551246589 0.000000 0.679E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.373070 GB ] [ VIRT MEM : 10.766979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1161.955875 s ] [ CPU TIME: 81040.794616 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.185654 GB ] [ VIRT MEM : 9.351929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.105582 s ] [ CPU TIME: 81046.619937 s ] <<<<< .. + +* Energy of state 1 -154.1127240337188 +* S^2 of state 1 0.1963479869757375E-10 +* Energy of state 2 -154.0551246588757 +* S^2 of state 2 0.5942213004280491E-10 +* Saved determinants 1265077 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.396842 + +.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1181.259340 s ] [ CPU TIME: 81299.982908 s ] <<<<< .. + +* Number of generators 1252736 + +.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1181.262444 s ] [ CPU TIME: 81300.203166 s ] <<<<< .. + +* Number of selectors 1252736 +* Number of comb teeth 100 +* pt2_n_tasks_max 126 +* PT2 Energy denominator -154.1127240337188 +* PT2 Energy denominator -154.0551246588757 + +.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1182.342638 s ] [ CPU TIME: 81365.894407 s ] <<<<< .. + +* Number of generators 1240177 + +.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1182.345593 s ] [ CPU TIME: 81366.104413 s ] <<<<< .. + +* Number of selectors 1240177 +* Number of comb teeth 100 +* pt2_n_tasks_max 125 +* Number of tasks 1569957 +* Number of fragmented tasks 20837 +* Number of threads for PT2 72 +* Memory (Gb) 9.499595861099660 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1831052096 0.869E-03 0.3823470670 0.0140759334 94.5637 + 4 -154.1831048336 0.549E-03 0.3834245775 0.0140527141 103.4127 + 5 -154.1825133777 0.756E-03 0.3790391001 0.0139573353 109.5546 + 6 -154.1823519557 0.632E-03 0.3776259411 0.0139393007 122.4168 + 7 -154.1825447810 0.567E-03 0.3793560444 0.0139696668 133.9818 + 8 -154.1830996563 0.693E-03 0.3841428899 0.0140062305 143.8014 + 9 -154.1829403032 0.630E-03 0.3827844945 0.0139901182 147.5174 + 10 -154.1833073151 0.677E-03 0.3849359557 0.0140515145 150.9170 + 11 -154.1836756006 0.718E-03 0.3872849047 0.0141107287 167.3658 + 12 -154.1834486433 0.635E-03 0.3858641117 0.0140698953 169.2647 + 13 -154.1834205501 0.584E-03 0.3856880481 0.0140661413 173.5468 + 14 -154.1832658141 0.562E-03 0.3844548218 0.0140537567 185.7513 + 17 -154.1830855091 0.483E-03 0.3835911556 0.0140169615 191.0368 + 18 -154.1828331083 0.522E-03 0.3820674567 0.0139743426 197.0257 + 19 -154.1828974227 0.497E-03 0.3829159625 0.0139709958 217.6086 + 20 -154.1827580574 0.492E-03 0.3818943920 0.0139490156 219.2574 + 22 -154.1826549446 0.439E-03 0.3812310627 0.0139355277 227.6528 + 24 -154.1826495588 0.407E-03 0.3810031167 0.0139374594 232.4887 + 25 -154.1826220817 0.391E-03 0.3806549177 0.0139384497 243.7906 + 27 -154.1827658705 0.368E-03 0.3815699585 0.0139614623 251.4837 + 28 -154.1828487831 0.365E-03 0.3819178855 0.0139804673 259.6658 + 29 -154.1828839192 0.353E-03 0.3819777388 0.0139908270 272.1577 + 30 -154.1829735736 0.353E-03 0.3826286768 0.0140026885 285.5068 + 33 -154.1831292472 0.327E-03 0.3834392504 0.0140331254 296.8050 + 34 -154.1831813482 0.321E-03 0.3839250889 0.0140359734 299.9776 + 35 -154.1832029001 0.312E-03 0.3838403931 0.0140471306 302.1858 + 37 -154.1832547726 0.295E-03 0.3844622758 0.0140435156 316.3398 + 41 -154.1831846798 0.271E-03 0.3837614198 0.0140407072 328.1778 + 42 -154.1831257940 0.271E-03 0.3832631483 0.0140345835 340.3729 + 43 -154.1831029817 0.251E-03 0.3831777203 0.0140296316 341.6907 + 45 -154.1831380954 0.248E-03 0.3834247345 0.0140341657 345.6179 + 47 -154.1831792652 0.245E-03 0.3838297582 0.0140366264 358.4068 + 48 -154.1831732117 0.240E-03 0.3837965966 0.0140343946 359.6388 + 50 -154.1830867756 0.249E-03 0.3834097981 0.0140131518 363.0089 + 51 -154.1830893667 0.244E-03 0.3834124448 0.0140139735 378.0978 + 52 -154.1831617406 0.250E-03 0.3839921911 0.0140213987 383.9627 + 54 -154.1831501886 0.241E-03 0.3837881522 0.0140216229 389.1427 + 59 -154.1830969733 0.216E-03 0.3832397535 0.0140166941 396.1058 + 61 -154.1830674697 0.210E-03 0.3829976628 0.0140132610 402.9067 + 67 -154.1830465679 0.196E-03 0.3831255690 0.0140029478 410.6090 + 68 -154.1829933724 0.200E-03 0.3828240800 0.0139937240 417.3058 + 69 -154.1829914117 0.197E-03 0.3826882544 0.0139968924 425.7418 + 71 -154.1829472476 0.199E-03 0.3824374447 0.0139890602 441.5095 + 74 -154.1829698950 0.191E-03 0.3826762805 0.0139894073 452.0837 + 80 -154.1829184328 0.183E-03 0.3824574467 0.0139788814 460.3747 + 82 -154.1828280421 0.174E-03 0.3819085256 0.0139623161 472.2700 + 86 -154.1828468245 0.171E-03 0.3819739055 0.0139672279 475.7018 + 87 -154.1828259210 0.170E-03 0.3818114377 0.0139647750 484.2838 + 89 -154.1828099300 0.167E-03 0.3817131984 0.0139626698 491.4598 + 91 -154.1828041331 0.166E-03 0.3817829872 0.0139592419 495.4141 + 95 -154.1827496793 0.165E-03 0.3815170158 0.0139478260 502.6489 + 96 -154.1827485146 0.163E-03 0.3815212340 0.0139472257 507.1278 + 97 -154.1827455061 0.161E-03 0.3815087248 0.0139465569 509.1088 + 103 -154.1828006562 0.157E-03 0.3818023178 0.0139564586 523.1478 + 105 -154.1828154151 0.155E-03 0.3818920952 0.0139586915 532.3948 + 110 -154.1828672944 0.152E-03 0.3823841592 0.0139609675 533.6538 + 111 -154.1828539917 0.151E-03 0.3822714369 0.0139599874 536.7517 + 113 -154.1829163815 0.155E-03 0.3826513462 0.0139706410 541.8208 + 115 -154.1829347964 0.153E-03 0.3827209445 0.0139746318 545.7309 + 118 -154.1829358528 0.153E-03 0.3827461716 0.0139741787 552.0862 + 120 -154.1829265492 0.151E-03 0.3827234187 0.0139719730 562.7025 + 122 -154.1829309882 0.149E-03 0.3827511820 0.0139727521 564.6498 + 123 -154.1829467700 0.148E-03 0.3828999535 0.0139740852 577.7364 + 124 -154.1829612497 0.148E-03 0.3830254146 0.0139755134 581.2758 + 126 -154.1830469163 0.158E-03 0.3834922295 0.0139915272 583.4807 + 128 -154.1830760761 0.157E-03 0.3837582106 0.0139942217 589.6928 + 129 -154.1830747853 0.156E-03 0.3837174383 0.0139949407 592.6953 + 137 -154.1831488582 0.154E-03 0.3843104250 0.0140038035 608.1077 + 142 -154.1831673354 0.150E-03 0.3844109280 0.0140071235 616.2007 + 143 -154.1831801203 0.149E-03 0.3845259409 0.0140074970 618.8638 + 146 -154.1831796206 0.148E-03 0.3845770245 0.0140063479 625.1071 + 148 -154.1831520601 0.148E-03 0.3843923843 0.0140020088 627.6058 + 149 -154.1831733092 0.149E-03 0.3844854670 0.0140066579 646.9181 + 154 -154.1831564600 0.138E-03 0.3843992112 0.0140028134 651.2578 + 155 -154.1831441389 0.138E-03 0.3843284927 0.0140005271 656.9766 + 160 -154.1831102409 0.137E-03 0.3840992033 0.0139950116 661.7528 + 163 -154.1831541838 0.137E-03 0.3843948951 0.0140016824 670.9574 + 169 -154.1831279084 0.134E-03 0.3842516262 0.0139967495 672.8357 + 170 -154.1831414487 0.134E-03 0.3843559715 0.0139984308 677.5523 + 171 -154.1831422156 0.133E-03 0.3843272504 0.0139996408 678.9360 + 172 -154.1831558571 0.133E-03 0.3844611120 0.0140006254 686.1775 + 175 -154.1831314490 0.130E-03 0.3842264627 0.0139988727 691.2469 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1879.455068 s ] [ CPU TIME: 130606.078773 s ] <<<<< .. + +* Number of generators 1244077 + +.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1879.458164 s ] [ CPU TIME: 130606.301760 s ] <<<<< .. + +* Number of selectors 1244077 +* Number of comb teeth 100 +* pt2_n_tasks_max 125 +* Number of tasks 1563235 +* Number of fragmented tasks 21633 +* Number of threads for PT2 72 +* Memory (Gb) 9.499788656048477 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1264811764 0.568E-03 0.3942372129 0.0140590285 94.9361 + 4 -154.1263459061 0.409E-03 0.3932026728 0.0140361405 99.9921 + 5 -154.1264906845 0.361E-03 0.3914524933 0.0141357626 116.0207 + 6 -154.1271603186 0.763E-03 0.3956360587 0.0142459802 125.0703 + 7 -154.1268123945 0.735E-03 0.3928637978 0.0142032862 136.8361 + 8 -154.1262717917 0.847E-03 0.3885976763 0.0141440496 148.5775 + 9 -154.1261142373 0.713E-03 0.3873686672 0.0141363269 154.4431 + 10 -154.1255636477 0.852E-03 0.3830843354 0.0140714878 159.3910 + 11 -154.1255791942 0.776E-03 0.3834747534 0.0140615902 169.7411 + 12 -154.1257900928 0.739E-03 0.3847591390 0.0140966359 173.4071 + 13 -154.1256048184 0.704E-03 0.3836630190 0.0140651423 175.3055 + 14 -154.1254714221 0.656E-03 0.3827963623 0.0140445100 189.1681 + 15 -154.1253828771 0.617E-03 0.3822497212 0.0140258507 198.3802 + 17 -154.1253443114 0.552E-03 0.3818256889 0.0140312958 207.0492 + 18 -154.1251992030 0.541E-03 0.3805250657 0.0140176840 210.8249 + 19 -154.1249048243 0.592E-03 0.3784372036 0.0139752142 228.8921 + 22 -154.1252180339 0.574E-03 0.3804907373 0.0140221398 239.7111 + 23 -154.1251727682 0.550E-03 0.3805896917 0.0140072616 243.3871 + 24 -154.1252625529 0.534E-03 0.3809585890 0.0140268601 245.2761 + 27 -154.1254491700 0.490E-03 0.3825400979 0.0140528311 253.9721 + 28 -154.1254036005 0.474E-03 0.3821977021 0.0140491889 280.6361 + 29 -154.1252840997 0.473E-03 0.3813865216 0.0140310404 288.1561 + 30 -154.1252602466 0.457E-03 0.3812004346 0.0140271251 294.8800 + 31 -154.1251699630 0.459E-03 0.3805657542 0.0140148226 301.8202 + 32 -154.1251320482 0.446E-03 0.3802519903 0.0140104983 316.1640 + 35 -154.1251937894 0.413E-03 0.3803246890 0.0140298645 321.4131 + 36 -154.1251906731 0.401E-03 0.3805237196 0.0140217921 324.0523 + 40 -154.1251851528 0.360E-03 0.3807040159 0.0140117043 333.3011 + 41 -154.1251716768 0.351E-03 0.3806935931 0.0140076638 334.3511 + 42 -154.1252305512 0.348E-03 0.3809404837 0.0140208180 354.3091 + 45 -154.1251390681 0.334E-03 0.3805130139 0.0140004709 356.4521 + 47 -154.1250994484 0.322E-03 0.3802047555 0.0139941383 366.6161 + 50 -154.1251052940 0.302E-03 0.3800890526 0.0139968826 389.2241 + 54 -154.1251137048 0.280E-03 0.3802259842 0.0139938612 409.9427 + 63 -154.1251880131 0.252E-03 0.3809332775 0.0139979691 423.4961 + 67 -154.1251543743 0.247E-03 0.3806723416 0.0139925971 429.8021 + 69 -154.1251669275 0.240E-03 0.3806929565 0.0139959276 431.7851 + 71 -154.1252555276 0.242E-03 0.3812678444 0.0140116431 434.6714 + 72 -154.1252929331 0.241E-03 0.3815056398 0.0140177144 437.1560 + 74 -154.1253046989 0.238E-03 0.3817827295 0.0140141758 451.7233 + 77 -154.1253114565 0.235E-03 0.3816722370 0.0140189599 472.5623 + 84 -154.1253838011 0.232E-03 0.3823903882 0.0140213582 474.4791 + 85 -154.1253919801 0.230E-03 0.3824702007 0.0140215329 479.8981 + 86 -154.1253982641 0.227E-03 0.3824951054 0.0140228216 484.9351 + 91 -154.1254556408 0.226E-03 0.3828765200 0.0140315506 497.9844 + 93 -154.1254433709 0.217E-03 0.3827584329 0.0140298571 512.5429 + 100 -154.1254809463 0.207E-03 0.3828537804 0.0140392844 523.7491 + 105 -154.1254548016 0.193E-03 0.3826303694 0.0140375515 526.2561 + 110 -154.1255184553 0.190E-03 0.3829484614 0.0140507807 536.7721 + 113 -154.1254903118 0.187E-03 0.3827839254 0.0140468844 538.9494 + 114 -154.1255053249 0.186E-03 0.3828670832 0.0140495025 549.0611 + 119 -154.1254685838 0.181E-03 0.3826859876 0.0140432208 560.0711 + 120 -154.1254454226 0.181E-03 0.3825814795 0.0140383654 562.6251 + 122 -154.1254324901 0.179E-03 0.3825279868 0.0140353858 570.7431 + 123 -154.1254463623 0.178E-03 0.3825984397 0.0140378306 576.1061 + 124 -154.1254685802 0.178E-03 0.3827549479 0.0140410384 584.5371 + 128 -154.1254788865 0.170E-03 0.3827637148 0.0140438171 589.3021 + 131 -154.1254673306 0.167E-03 0.3827056208 0.0140421451 591.7132 + 132 -154.1254681722 0.165E-03 0.3827318812 0.0140415893 597.4110 + 136 -154.1254734066 0.164E-03 0.3826981285 0.0140446908 598.9545 + 137 -154.1254591362 0.164E-03 0.3826735299 0.0140402434 613.0872 + 143 -154.1254432173 0.161E-03 0.3825825742 0.0140367456 619.1391 + 146 -154.1254680868 0.159E-03 0.3827502895 0.0140401063 624.7244 + 147 -154.1254672888 0.153E-03 0.3827038161 0.0140413806 627.8356 + 148 -154.1254850496 0.153E-03 0.3828649768 0.0140432343 635.2761 + 152 -154.1254738702 0.149E-03 0.3828727925 0.0140390335 656.7894 + 161 -154.1256262047 0.146E-03 0.3839822716 0.0140611559 668.3101 + 163 -154.1256554273 0.147E-03 0.3841195724 0.0140675618 677.1006 + 169 -154.1256861661 0.144E-03 0.3842434887 0.0140748398 684.0118 + 170 -154.1256957492 0.143E-03 0.3842802585 0.0140772230 691.6055 + 172 -154.1256941517 0.142E-03 0.3842149573 0.0140783572 698.3071 + 175 -154.1256618622 0.140E-03 0.3840285372 0.0140720359 699.3762 + 176 -154.1256753521 0.140E-03 0.3841180418 0.0140742255 706.1575 + 177 -154.1256764571 0.140E-03 0.3841309570 0.0140742142 709.9900 + 182 -154.1256507437 0.137E-03 0.3840368020 0.0140682699 727.5159 + 192 -154.1256483213 0.135E-03 0.3840489060 0.0140668685 729.5035 + 199 -154.1256729484 0.133E-03 0.3842270163 0.0140704917 737.5780 + 203 -154.1256660148 0.129E-03 0.3841645737 0.0140701047 751.8500 +========== ================= =========== =============== =============== ================= + n_d = 1789089 + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.396842 + +.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.520169 s ] [ CPU TIME: 184160.769382 s ] <<<<< .. + +* Number of generators 1252736 + +.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.523296 s ] [ CPU TIME: 184160.991622 s ] <<<<< .. + +* Number of selectors 1252736 +* Number of comb teeth 100 +* pt2_n_tasks_max 126 + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.257036 +* Correlation ratio 0.8808645733411503 + +Summary at N_det = 1265077 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11272403 -154.05512466 +# Excit. (au) 0.00000000 0.05759937 +# Excit. (eV) 0.00000000 1.56735944 +# PT2 -0.07039945 0.00012935 -0.07053059 0.00012729 +# rPT2 -0.06942762 0.00012757 -0.06955208 0.00012553 +# +# E+PT2 -154.18312348 0.00012935 -154.12565525 0.00012729 +# E+rPT2 -154.18215165 0.00012757 -154.12467674 0.00012553 +# Excit. (au) 0.00000000 0.00018293 0.05746823 0.00018148 +# Excit. (eV) 0.00000000 0.00497788 1.56379087 0.00493836 +# ============ ============================= ============================= + + N_det = 1265077 + N_states = 2 + N_sop = 100423 + + * State 1 + < S^2 > = 1.963479869757375E-011 + E = -154.112724033719 + Variance = 0.384160509150249 + PT norm = 0.118312084752642 + PT2 = -7.039944615611131E-002 + rPT2 = -6.942761578896095E-002 + E+PT2 = -154.183123479875 +/- 1.293536106890659E-004 + E+rPT2 = -154.182151649508 +/- 1.275679465420864E-004 + + * State 2 + < S^2 > = 5.942213004280491E-011 + E = -154.055124658876 + Variance = 0.384075429427846 + PT norm = 0.118611620484470 + PT2 = -7.053058848089055E-002 + rPT2 = -6.955207998463107E-002 + E+PT2 = -154.125655247357 +/- 1.272914727084219E-004 + E+rPT2 = -154.124676738860 +/- 1.255254901719183E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.759937484310740E-002 1.56735943514717 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.746823251832817E-002 1.56379086933114 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.747491064744281E-002 1.56397259055130 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.996883662463 + Vee = 149.331173197704 + Vecp = 0.000000000000000E+000 + T = 154.103166823995 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.700928335219 + Vee = 149.148502859934 + Vecp = 0.000000000000000E+000 + T = 154.047481209364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0743 -154.20987395 + -0.0801 -154.21471354 + -0.0932 -154.21628276 + -0.1396 -154.20124619 + -0.2082 -154.19588256 + -0.2739 -154.19351646 + -0.3268 -154.19202872 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0751 -154.14565066 0.06422328 1.74760526 + -0.0828 -154.15414027 0.06057327 1.64828329 + -0.0984 -154.15546205 0.06082071 1.65501651 + -0.1448 -154.14397703 0.05726916 1.55837383 + -0.2141 -154.13792873 0.05795383 1.57700466 + -0.2816 -154.13542563 0.05809083 1.58073266 + -0.3328 -154.13398847 0.05804025 1.57935622 + =========== =================== =================== =================== + +* Number of unique beta determinants 335387 +* Number of unique alpha determinants 335387 + +.. >>>>> [ RES MEM : 3.788368 GB ] [ VIRT MEM : 10.275730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2701.677427 s ] [ CPU TIME: 188604.751704 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3051714 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.038103148341179 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1126186390 0.000049 0.162E-02 -154.0550102530 0.000043 0.126E-02 + 2 -154.1188994033 0.000001 0.300E-03 -154.0599460047 0.000001 0.180E-03 + 3 -154.1191277497 0.000001 0.341E-04 -154.0600859945 0.000000 0.320E-04 + 4 -154.1192055786 0.000001 0.649E-05 -154.0601458589 0.000000 0.127E-04 + 5 -154.1192193755 0.000000 0.534E-06 -154.0601685636 0.000000 0.199E-05 + 6 -154.1192207289 0.000000 0.121E-06 -154.0601726144 0.000000 0.378E-06 + 7 -154.1192209876 0.000000 0.183E-07 -154.0601733793 0.000000 0.427E-07 + 8 -154.1192210270 0.000000 0.341E-08 -154.0601734709 0.000000 0.543E-08 + 9 -154.1192210341 0.000000 0.605E-09 -154.0601734831 0.000000 0.106E-08 + 10 -154.1192210354 0.000000 0.771E-10 -154.0601734852 0.000000 0.117E-09 + 11 -154.1192210356 0.000000 0.883E-11 -154.0601734855 0.000000 0.215E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.543236 GB ] [ VIRT MEM : 14.416645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3391.969460 s ] [ CPU TIME: 235259.968598 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.542004 GB ] [ VIRT MEM : 11.005989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3392.345067 s ] [ CPU TIME: 235266.892432 s ] <<<<< .. + +* Energy of state 1 -154.1192210355779 +* S^2 of state 1 0.2593941066520027E-11 +* Energy of state 2 -154.0601734854551 +* S^2 of state 2 0.2973311361895211E-11 +* Saved determinants 3051714 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.237673 + +.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3438.350279 s ] [ CPU TIME: 235797.071557 s ] <<<<< .. + +* Number of generators 3016305 + +.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3438.357412 s ] [ CPU TIME: 235797.583613 s ] <<<<< .. + +* Number of selectors 3016305 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 +* PT2 Energy denominator -154.1192210355779 +* PT2 Energy denominator -154.0601734854551 + +.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3440.855955 s ] [ CPU TIME: 235914.756635 s ] <<<<< .. + +* Number of generators 2986683 + +.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3440.862547 s ] [ CPU TIME: 235914.763156 s ] <<<<< .. + +* Number of selectors 2986683 +* Number of comb teeth 100 +* pt2_n_tasks_max 299 +* Number of tasks 3641221 +* Number of fragmented tasks 22138 +* Number of threads for PT2 72 +* Memory (Gb) 9.969122191555797 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1827799544 0.868E-03 0.3508594761 0.0124413047 288.8424 + 5 -154.1834489302 0.701E-03 0.3542777285 0.0125648882 336.6831 + 6 -154.1835243774 0.545E-03 0.3559783951 0.0125447971 394.6984 + 7 -154.1840021938 0.676E-03 0.3581566728 0.0126472198 432.7199 + 9 -154.1837582158 0.547E-03 0.3573944355 0.0125731392 455.1558 + 11 -154.1838067846 0.451E-03 0.3579068593 0.0125779771 484.4936 + 12 -154.1839882780 0.450E-03 0.3584437063 0.0126332829 505.0699 + 13 -154.1840041679 0.414E-03 0.3586477788 0.0126353730 539.6339 + 14 -154.1840245071 0.383E-03 0.3586216310 0.0126420736 588.1299 + 15 -154.1840299433 0.356E-03 0.3587036232 0.0126435668 604.5659 + 17 -154.1839391723 0.352E-03 0.3586673227 0.0126108081 629.1782 + 18 -154.1840860171 0.363E-03 0.3597434420 0.0126272686 669.1549 + 20 -154.1845032948 0.455E-03 0.3628480698 0.0126814369 689.6301 + 22 -154.1845728862 0.448E-03 0.3635324105 0.0126819440 748.6589 + 24 -154.1843897430 0.430E-03 0.3626170973 0.0126456453 791.7555 + 26 -154.1845048984 0.418E-03 0.3635993209 0.0126584477 799.8003 + 27 -154.1845047273 0.402E-03 0.3638359529 0.0126495763 809.1939 + 28 -154.1845797553 0.395E-03 0.3644473978 0.0126586518 863.8180 + 30 -154.1845284174 0.391E-03 0.3641953050 0.0126468430 922.1176 + 32 -154.1844936271 0.375E-03 0.3639563215 0.0126435587 967.4763 + 35 -154.1843542295 0.351E-03 0.3634092644 0.0126098062 993.3696 + 37 -154.1843916706 0.339E-03 0.3634067661 0.0126260883 1012.4619 + 40 -154.1843956846 0.315E-03 0.3634001682 0.0126298672 1049.5329 + 41 -154.1844539931 0.313E-03 0.3638093237 0.0126379879 1055.2824 + 42 -154.1844527164 0.311E-03 0.3640423867 0.0126293992 1095.6220 + 43 -154.1845226689 0.311E-03 0.3644482858 0.0126418775 1113.8589 + 45 -154.1845748484 0.300E-03 0.3646753287 0.0126553661 1118.7063 + 46 -154.1846095259 0.295E-03 0.3646573899 0.0126678195 1121.3047 + 47 -154.1845629262 0.289E-03 0.3645163083 0.0126527235 1148.5349 + 48 -154.1845467834 0.283E-03 0.3645143335 0.0126465681 1159.7647 + 49 -154.1845383433 0.277E-03 0.3644909527 0.0126439740 1192.3499 + 51 -154.1845135322 0.267E-03 0.3644081697 0.0126374126 1202.8605 + 52 -154.1845737970 0.269E-03 0.3647131316 0.0126490906 1222.0836 + 54 -154.1844943060 0.272E-03 0.3643509965 0.0126342264 1243.8179 + 60 -154.1846006244 0.256E-03 0.3650147820 0.0126511682 1300.3818 + 61 -154.1846304274 0.253E-03 0.3652605401 0.0126542249 1322.9854 + 62 -154.1845856730 0.253E-03 0.3648945465 0.0126512855 1344.7389 + 69 -154.1845765881 0.234E-03 0.3648136670 0.0126510864 1362.5440 + 71 -154.1845160413 0.235E-03 0.3645549629 0.0126384049 1430.6889 + 74 -154.1845124029 0.228E-03 0.3645445278 0.0126381845 1441.6659 + 77 -154.1845710791 0.225E-03 0.3650901900 0.0126433012 1455.7649 + 78 -154.1845726647 0.222E-03 0.3651817536 0.0126416863 1458.4540 + 79 -154.1845936352 0.220E-03 0.3652568519 0.0126461485 1477.8669 + 82 -154.1846776987 0.226E-03 0.3656615666 0.0126627083 1487.5799 + 83 -154.1846609777 0.224E-03 0.3655102880 0.0126614050 1494.6201 + 84 -154.1846434020 0.222E-03 0.3653673603 0.0126592160 1541.0812 + 87 -154.1846418671 0.215E-03 0.3653705462 0.0126584952 1562.4160 + 91 -154.1846943058 0.206E-03 0.3656230590 0.0126691460 1586.5210 + 97 -154.1847220654 0.195E-03 0.3659658510 0.0126676855 1638.9430 + 103 -154.1847946046 0.187E-03 0.3665659243 0.0126756091 1650.0448 + 104 -154.1848117229 0.186E-03 0.3667152847 0.0126780309 1695.0464 + 112 -154.1847786581 0.182E-03 0.3663290580 0.0126782013 1721.7614 + 114 -154.1847540463 0.179E-03 0.3661931668 0.0126733720 1723.1435 + 119 -154.1847130189 0.170E-03 0.3658510865 0.0126695536 1725.1259 + 120 -154.1847288761 0.169E-03 0.3659495084 0.0126718402 1746.6084 + 121 -154.1847352108 0.168E-03 0.3659252269 0.0126746438 1751.3855 + 122 -154.1847083918 0.169E-03 0.3657600134 0.0126700796 1783.8000 + 123 -154.1846936942 0.168E-03 0.3656211595 0.0126691793 1799.4859 + 124 -154.1846892058 0.167E-03 0.3656232844 0.0126678781 1815.8439 + 125 -154.1847090659 0.166E-03 0.3657632281 0.0126706121 1833.4429 + 128 -154.1847320020 0.163E-03 0.3659674367 0.0126730811 1870.2518 + 134 -154.1846629084 0.155E-03 0.3655504712 0.0126616821 1896.4929 + 138 -154.1846518507 0.152E-03 0.3654513347 0.0126611616 1909.4709 + 142 -154.1846245895 0.151E-03 0.3654040464 0.0126539728 1954.2759 + 147 -154.1846390961 0.148E-03 0.3655326769 0.0126555818 1978.3122 + 151 -154.1846711651 0.148E-03 0.3657195148 0.0126610541 2009.1727 + 154 -154.1846778902 0.148E-03 0.3657476470 0.0126627193 2045.5711 + 158 -154.1846778647 0.147E-03 0.3657108981 0.0126637020 2056.8459 + 159 -154.1847055275 0.146E-03 0.3658246997 0.0126707875 2060.4969 + 163 -154.1847080929 0.143E-03 0.3659099774 0.0126689680 2071.2599 + 165 -154.1846859432 0.142E-03 0.3657596189 0.0126655508 2072.8296 + 169 -154.1846768520 0.141E-03 0.3657177696 0.0126638551 2090.0122 + 171 -154.1846769728 0.140E-03 0.3657077006 0.0126640470 2095.4429 + 172 -154.1846872195 0.142E-03 0.3657989182 0.0126651543 2123.9065 + 174 -154.1846633400 0.141E-03 0.3656726829 0.0126606294 2168.4033 + 176 -154.1846457983 0.141E-03 0.3655601755 0.0126576599 2171.6619 + 177 -154.1846376497 0.140E-03 0.3655045434 0.0126563439 2186.7047 + 185 -154.1846937844 0.133E-03 0.3658913308 0.0126638005 2204.8570 + 191 -154.1846885160 0.129E-03 0.3658251476 0.0126639974 2252.6556 + 192 -154.1846886265 0.128E-03 0.3658463149 0.0126634493 2264.0295 + 209 -154.1846943748 0.122E-03 0.3656502598 0.0126709520 2266.7973 + 210 -154.1847016826 0.122E-03 0.3656717222 0.0126727261 2287.3107 + 220 -154.1847221732 0.117E-03 0.3657288111 0.0126785676 2288.7540 + 221 -154.1847201412 0.116E-03 0.3657307522 0.0126776858 2296.8938 + 224 -154.1847162245 0.115E-03 0.3657029206 0.0126771748 2303.4521 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5757.157214 s ] [ CPU TIME: 398952.408438 s ] <<<<< .. + +* Number of generators 2991905 + +.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5757.163853 s ] [ CPU TIME: 398952.415006 s ] <<<<< .. + +* Number of selectors 2991905 +* Number of comb teeth 100 +* pt2_n_tasks_max 300 +* Number of tasks 3602043 +* Number of fragmented tasks 22604 +* Number of threads for PT2 72 +* Memory (Gb) 9.969418746791780 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1268125255 0.139E-02 0.3695432281 0.0130184838 264.1647 + 4 -154.1263559848 0.106E-02 0.3645207378 0.0130052413 312.1778 + 5 -154.1267281274 0.895E-03 0.3671795316 0.0130634233 346.3253 + 6 -154.1267477437 0.686E-03 0.3676737239 0.0130628057 420.9841 + 8 -154.1262513614 0.858E-03 0.3646339604 0.0129726443 507.9524 + 9 -154.1262183289 0.754E-03 0.3640077403 0.0129688293 509.5841 + 10 -154.1261522759 0.677E-03 0.3637270380 0.0129472074 541.1680 + 12 -154.1264875234 0.659E-03 0.3660361835 0.0130043761 555.9791 + 13 -154.1265813809 0.613E-03 0.3672568087 0.0130060570 581.9501 + 14 -154.1264106572 0.564E-03 0.3665899621 0.0129657511 602.6651 + 15 -154.1264195309 0.525E-03 0.3663592481 0.0129777939 635.4202 + 17 -154.1261994879 0.495E-03 0.3647622936 0.0129421837 638.7633 + 18 -154.1261172233 0.474E-03 0.3646177275 0.0129211914 649.4183 + 19 -154.1262256617 0.461E-03 0.3654809842 0.0129345887 723.6842 + 20 -154.1263001793 0.424E-03 0.3656195336 0.0129544770 742.4931 + 21 -154.1263057429 0.403E-03 0.3658992734 0.0129506335 754.4265 + 22 -154.1264285805 0.403E-03 0.3668623376 0.0129656259 770.4338 + 24 -154.1265317630 0.370E-03 0.3675609219 0.0129808294 806.5821 + 25 -154.1264827543 0.358E-03 0.3674027234 0.0129673512 812.6081 + 26 -154.1264399226 0.347E-03 0.3671455987 0.0129599417 821.5632 + 28 -154.1267556137 0.418E-03 0.3692138241 0.0130101841 867.0032 + 29 -154.1268278843 0.410E-03 0.3694368330 0.0130288073 893.9321 + 31 -154.1266786580 0.397E-03 0.3681481788 0.0130167616 930.5067 + 32 -154.1266247156 0.388E-03 0.3677538168 0.0130102648 972.2415 + 33 -154.1266306594 0.376E-03 0.3676270878 0.0130159090 981.0323 + 35 -154.1264871688 0.374E-03 0.3672394367 0.0129731502 1021.8292 + 38 -154.1265034665 0.350E-03 0.3671560112 0.0129815458 1038.4431 + 40 -154.1266126034 0.348E-03 0.3679630691 0.0129959516 1040.1376 + 41 -154.1266497813 0.341E-03 0.3682036579 0.0130025048 1074.8741 + 42 -154.1266332190 0.334E-03 0.3680876662 0.0130001073 1101.3523 + 43 -154.1265845475 0.329E-03 0.3676333023 0.0129964185 1139.7281 + 44 -154.1265828739 0.321E-03 0.3676191919 0.0129960055 1144.3101 + 47 -154.1265411243 0.304E-03 0.3672826831 0.0129925110 1152.9321 + 48 -154.1265229177 0.298E-03 0.3670858205 0.0129926031 1167.2746 + 50 -154.1265319277 0.293E-03 0.3670998375 0.0129965974 1208.3701 + 53 -154.1265540587 0.282E-03 0.3673448413 0.0129946945 1210.8971 + 54 -154.1265524500 0.277E-03 0.3672229881 0.0129968732 1227.4218 + 55 -154.1265147255 0.274E-03 0.3672107638 0.0129848518 1240.2131 + 56 -154.1265505092 0.272E-03 0.3674617402 0.0129897216 1280.5131 + 60 -154.1265377871 0.268E-03 0.3672680069 0.0129905223 1290.7271 + 61 -154.1265652767 0.265E-03 0.3673351283 0.0129983289 1315.6461 + 65 -154.1265743853 0.254E-03 0.3671593752 0.0130071145 1359.2294 + 71 -154.1265493938 0.238E-03 0.3671212461 0.0129994894 1418.7272 + 77 -154.1265890923 0.227E-03 0.3672056052 0.0130132841 1453.9931 + 81 -154.1265898483 0.219E-03 0.3669978462 0.0130187227 1459.7588 + 82 -154.1265582302 0.219E-03 0.3668089995 0.0130132258 1499.9251 + 84 -154.1266136626 0.219E-03 0.3672092088 0.0130213226 1525.5692 + 91 -154.1266667411 0.197E-03 0.3675792208 0.0130294456 1547.9026 + 93 -154.1266555513 0.194E-03 0.3674929245 0.0130275635 1555.3925 + 94 -154.1266552483 0.192E-03 0.3674681002 0.0130276839 1584.4157 + 103 -154.1266898967 0.183E-03 0.3674587384 0.0130390126 1596.6966 + 104 -154.1266589718 0.184E-03 0.3672222116 0.0130353097 1621.7071 + 105 -154.1266601920 0.182E-03 0.3672520565 0.0130352424 1626.5901 + 109 -154.1267058645 0.174E-03 0.3674987977 0.0130429648 1641.4406 + 111 -154.1267051357 0.171E-03 0.3675456519 0.0130422518 1677.4431 + 113 -154.1267010779 0.173E-03 0.3674806484 0.0130424500 1691.0692 + 114 -154.1267111050 0.172E-03 0.3675641707 0.0130434636 1694.2751 + 117 -154.1266893008 0.168E-03 0.3675411966 0.0130368654 1705.4867 + 120 -154.1267176899 0.165E-03 0.3676394934 0.0130438944 1710.4923 + 121 -154.1267307022 0.161E-03 0.3677600032 0.0130441340 1720.2932 + 123 -154.1266982146 0.161E-03 0.3675340833 0.0130392454 1737.4928 + 124 -154.1266911646 0.159E-03 0.3675218000 0.0130370250 1816.2451 + 128 -154.1266830587 0.155E-03 0.3673949037 0.0130373161 1817.9311 + 134 -154.1266940489 0.149E-03 0.3674716792 0.0130388681 1820.7872 + 136 -154.1267083982 0.147E-03 0.3675242361 0.0130425628 1832.7301 + 137 -154.1267179281 0.146E-03 0.3675600300 0.0130446513 1913.8074 + 148 -154.1267115767 0.140E-03 0.3675583384 0.0130436834 1934.6828 + 151 -154.1267144061 0.137E-03 0.3676358428 0.0130417782 1953.5833 + 154 -154.1267243204 0.137E-03 0.3677283649 0.0130425918 1964.1686 + 155 -154.1267216178 0.136E-03 0.3677115704 0.0130418846 1972.5866 + 160 -154.1267143960 0.133E-03 0.3676830332 0.0130398108 2001.9813 + 161 -154.1267342950 0.134E-03 0.3678235595 0.0130423939 2006.6934 + 163 -154.1267430366 0.133E-03 0.3679011999 0.0130433766 2034.2685 + 164 -154.1267487861 0.132E-03 0.3679391957 0.0130441278 2046.2346 + 175 -154.1267971486 0.128E-03 0.3684292595 0.0130462668 2049.3540 + 176 -154.1267936142 0.128E-03 0.3684267292 0.0130448790 2051.1688 + 177 -154.1267971171 0.127E-03 0.3684669453 0.0130449004 2064.5348 + 181 -154.1267709770 0.125E-03 0.3683446151 0.0130392341 2101.6529 +========== ================= =========== =============== =============== ================= + n_d = 4315775 + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.237673 + +.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7873.735493 s ] [ CPU TIME: 547689.106277 s ] <<<<< .. + +* Number of generators 3016305 + +.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7873.742162 s ] [ CPU TIME: 547689.112874 s ] <<<<< .. + +* Number of selectors 3016305 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.197272 +* Correlation ratio 0.8893542137397891 + +Summary at N_det = 3051714 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11922104 -154.06017349 +# Excit. (au) 0.00000000 0.05904755 +# Excit. (eV) 0.00000000 1.60676631 +# PT2 -0.06549281 0.00011423 -0.06658571 0.00012527 +# rPT2 -0.06467296 0.00011280 -0.06572873 0.00012366 +# +# E+PT2 -154.18471384 0.00011423 -154.12675920 0.00012527 +# E+rPT2 -154.18389399 0.00011280 -154.12590221 0.00012366 +# Excit. (au) 0.00000000 0.00016155 0.05795464 0.00016954 +# Excit. (eV) 0.00000000 0.00439603 1.57702674 0.00461337 +# ============ ============================= ============================= + + N_det = 3051714 + N_states = 2 + N_sop = 171830 + + * State 1 + < S^2 > = 2.593941066520027E-012 + E = -154.119221035578 + Variance = 0.365687360631202 + PT norm = 0.112591402316221 + PT2 = -6.549280551650316E-002 + rPT2 = -6.467295782070036E-002 + E+PT2 = -154.184713841094 +/- 1.142339406038923E-004 + E+rPT2 = -154.183893993399 +/- 1.128039448624062E-004 + + * State 2 + < S^2 > = 2.973311361895211E-012 + E = -154.060173485455 + Variance = 0.368202384276034 + PT norm = 0.114185147823426 + PT2 = -6.658571396420696E-002 + rPT2 = -6.572872652809676E-002 + E+PT2 = -154.126759199419 +/- 1.252749039846234E-004 + E+rPT2 = -154.125902211983 +/- 1.236625608499918E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.904755012275587E-002 1.60676630708782 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.795464167505207E-002 1.57702674182472 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.799178141535322E-002 1.57803736602921 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.050049089031 + Vee = 149.350639611237 + Vecp = 0.000000000000000E+000 + T = 154.130368835171 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.745984908889 + Vee = 149.165694507600 + Vecp = 0.000000000000000E+000 + T = 154.070297308788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0694 -154.20759339 + -0.0743 -154.20869901 + -0.0801 -154.21212786 + -0.0932 -154.21468463 + -0.1396 -154.20243892 + -0.2082 -154.19710114 + -0.2739 -154.19470740 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0696 -154.14696979 0.06062360 1.64965294 + -0.0751 -154.14618095 0.06251807 1.70120393 + -0.0828 -154.15189510 0.06023276 1.63901753 + -0.0984 -154.15416248 0.06052215 1.64689224 + -0.1448 -154.14477542 0.05766350 1.56910425 + -0.2141 -154.13901484 0.05808630 1.58060933 + -0.2816 -154.13653510 0.05817230 1.58294955 + =========== =================== =================== =================== + +* Number of unique beta determinants 712941 +* Number of unique alpha determinants 712941 + +.. >>>>> [ RES MEM : 5.650452 GB ] [ VIRT MEM : 12.939037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8159.060073 s ] [ CPU TIME: 567401.257219 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7359640 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.86664213985205 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1190493344 0.000082 0.113E-02 -154.0598779212 0.000361 0.113E-02 + 2 -154.1236999659 0.000002 0.111E-03 -154.0640299823 0.000028 0.999E-04 + 3 -154.1237852858 0.000000 0.987E-05 -154.0641235305 0.000005 0.141E-04 + 4 -154.1238060446 0.000000 0.141E-05 -154.0641405449 0.000001 0.176E-05 + 5 -154.1238095727 0.000000 0.196E-06 -154.0641437939 0.000000 0.374E-06 + 6 -154.1238099774 0.000000 0.297E-07 -154.0641445261 0.000000 0.723E-07 + 7 -154.1238100369 0.000000 0.361E-08 -154.0641446839 0.000000 0.970E-08 + 8 -154.1238100463 0.000000 0.707E-09 -154.0641447050 0.000000 0.144E-08 + 9 -154.1238100480 0.000000 0.139E-09 -154.0641447084 0.000000 0.290E-09 + 10 -154.1238100483 0.000000 0.357E-10 -154.0641447089 0.000000 0.390E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.437122 GB ] [ VIRT MEM : 22.046032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10973.187570 s ] [ CPU TIME: 760210.183814 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.308739 GB ] [ VIRT MEM : 13.601192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10973.894655 s ] [ CPU TIME: 760216.951205 s ] <<<<< .. + +* Energy of state 1 -154.1238100482745 +* S^2 of state 1 0.2541844815724625E-09 +* Energy of state 2 -154.0641447089413 +* S^2 of state 2 0.2438139349356003E-10 +* Saved determinants 7359640 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.187774 + +.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11086.184964 s ] [ CPU TIME: 761407.935633 s ] <<<<< .. + +* Number of generators 7260190 + +.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11086.201044 s ] [ CPU TIME: 761409.091190 s ] <<<<< .. + +* Number of selectors 7260190 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1238100482745 +* PT2 Energy denominator -154.0641447089413 + +.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11092.443901 s ] [ CPU TIME: 761653.783842 s ] <<<<< .. + +* Number of generators 7197358 + +.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11092.459057 s ] [ CPU TIME: 761653.798904 s ] <<<<< .. + +* Number of selectors 7197358 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8000879 +* Number of fragmented tasks 22882 +* Number of threads for PT2 72 +* Memory (Gb) 11.08836736030877 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1869046080 0.599E-03 0.3593985903 0.0119334170 568.8206 + 4 -154.1863008257 0.725E-03 0.3560359682 0.0118162589 640.0110 + 5 -154.1858954225 0.699E-03 0.3525075014 0.0117747749 717.2305 + 6 -154.1863010726 0.707E-03 0.3532895569 0.0119092107 805.3487 + 7 -154.1858236534 0.740E-03 0.3513275312 0.0117961404 873.9435 + 8 -154.1862024606 0.748E-03 0.3534807810 0.0118610656 977.9776 + 9 -154.1861416986 0.659E-03 0.3535906207 0.0118365720 1026.0766 + 10 -154.1862591912 0.600E-03 0.3547043622 0.0118447664 1075.5991 + 11 -154.1862020663 0.552E-03 0.3544076254 0.0118313479 1188.2445 + 12 -154.1862345902 0.504E-03 0.3549337159 0.0118235008 1238.6445 + 14 -154.1860184273 0.446E-03 0.3526174750 0.0118185591 1320.6266 + 15 -154.1860001106 0.415E-03 0.3523707741 0.0118225895 1357.3236 + 17 -154.1860235087 0.379E-03 0.3526109013 0.0118244187 1382.6367 + 18 -154.1860549388 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1157005.831557 s ] <<<<< .. + +* Number of selectors 7200964 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7929481 +* Number of fragmented tasks 23014 +* Number of threads for PT2 72 +* Memory (Gb) 11.08854562148452 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0122572809 4795.9949 + 192 -154.1274971986 0.145E-03 0.3542659808 0.0122576879 4821.4279 + 193 -154.1275008774 0.144E-03 0.3542714396 0.0122585813 4834.4943 + 195 -154.1274967108 0.143E-03 0.3542022745 0.0122591153 4886.6213 + 198 -154.1275047120 0.142E-03 0.3542507098 0.0122605465 4888.9106 + 201 -154.1275037938 0.140E-03 0.3542130007 0.0122613008 4902.7980 + 202 -154.1274865462 0.141E-03 0.3540799917 0.0122591190 4904.4000 + 203 -154.1274993399 0.141E-03 0.3541054226 0.0122626869 4933.2830 + 205 -154.1275022175 0.139E-03 0.3541295699 0.0122630769 4935.8651 + 208 -154.1274564424 0.141E-03 0.3537716779 0.0122574345 4954.2269 + 210 -154.1274539000 0.140E-03 0.3537319050 0.0122577387 4962.7946 + 212 -154.1274786659 0.140E-03 0.3538814273 0.0122623145 4989.0872 + 216 -154.1274764556 0.138E-03 0.3538637840 0.0122619344 5012.5662 + 219 -154.1274912133 0.136E-03 0.3539738328 0.0122634713 5036.9158 + 220 -154.1275498049 0.134E-03 0.3543772775 0.0122717222 5041.5253 + 221 -154.1275454238 0.133E-03 0.3543224157 0.0122717863 5058.8919 + 223 -154.1275531766 0.132E-03 0.3543532072 0.0122735393 5086.1056 + 224 -154.1275257192 0.135E-03 0.3541650928 0.0122695698 5089.2880 + 228 -154.1275219661 0.133E-03 0.3541520237 0.0122687851 5098.8807 + 229 -154.1275221156 0.133E-03 0.3541664968 0.0122684607 5119.1608 + 230 -154.1275135235 0.132E-03 0.3541023471 0.0122671802 5138.5654 + 231 -154.1275199532 0.132E-03 0.3541475034 0.0122682229 5153.1736 + 232 -154.1275120751 0.132E-03 0.3540910939 0.0122669780 5175.4043 + 234 -154.1275163015 0.132E-03 0.3541196388 0.0122674217 5181.9304 + 239 -154.1275310151 0.127E-03 0.3541760490 0.0122709038 5191.8428 + 240 -154.1275291900 0.127E-03 0.3541816967 0.0122702040 5197.9566 + 241 -154.1275301334 0.126E-03 0.3542138846 0.0122698985 5218.7090 + 242 -154.1275373788 0.126E-03 0.3542827465 0.0122705433 5240.7507 + 248 -154.1275602473 0.125E-03 0.3544414200 0.0122738034 5264.9983 + 252 -154.1276138819 0.120E-03 0.3547756651 0.0122825343 5280.1271 +========== ================= =========== =============== =============== ================= + n_d = 10408102 + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.187774 + +.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22035.887276 s ] [ CPU TIME: 1529035.508265 s ] <<<<< .. + +* Number of generators 7260190 + +.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22035.903087 s ] [ CPU TIME: 1529035.523984 s ] <<<<< .. + +* Number of selectors 7260190 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9211066 1.085651 + # Total weight 0.9211066 1.218566 +* Correlation ratio 0.8953931984546595 + +Summary at N_det = 7359640 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12381005 -154.06414471 +# Excit. (au) 0.00000000 0.05966534 +# Excit. (eV) 0.00000000 1.62357721 +# PT2 -0.06199021 0.00012301 -0.06346917 0.00011968 +# rPT2 -0.06126689 0.00012158 -0.06269907 0.00011823 +# +# E+PT2 -154.18580026 0.00012301 -154.12761388 0.00011968 +# E+rPT2 -154.18507694 0.00012158 -154.12684378 0.00011823 +# Excit. (au) 0.00000000 0.00017397 0.05818638 0.00017163 +# Excit. (eV) 0.00000000 0.00473395 1.58333259 0.00467017 +# ============ ============================= ============================= + + N_det = 7359640 + N_states = 2 + N_sop = 313452 + + * State 1 + < S^2 > = 2.541844815724625E-010 + E = -154.123810048274 + Variance = 0.350964747738144 + PT norm = 0.108655875529380 + PT2 = -6.199021103920736E-002 + rPT2 = -6.126688807557813E-002 + E+PT2 = -154.185800259314 +/- 1.230148422042440E-004 + E+rPT2 = -154.185076936350 +/- 1.215794629928831E-004 + + * State 2 + < S^2 > = 2.438139349356003E-011 + E = -154.064144708941 + Variance = 0.354775665102601 + PT norm = 0.110826595847478 + PT2 = -6.346917300597693E-002 + rPT2 = -6.269906953092955E-002 + E+PT2 = -154.127613881947 +/- 1.196771360051322E-004 + E+rPT2 = -154.126843778472 +/- 1.182250329769016E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.966533933315077E-002 1.62357721433260 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.818637736638119E-002 1.58333259363742 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.823315787779393E-002 1.58460555668856 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.076349415394 + Vee = 149.356093887203 + Vecp = 0.000000000000000E+000 + T = 154.146625872871 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.764338563059 + Vee = 149.167207960938 + Vecp = 0.000000000000000E+000 + T = 154.083166286135 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0647 -154.20635520 + -0.0694 -154.20708437 + -0.0743 -154.20802458 + -0.0801 -154.21071517 + -0.0932 -154.21341317 + -0.1396 -154.20321735 + -0.2082 -154.19800167 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0657 -154.14632960 0.06002560 1.63338039 + -0.0696 -154.14668798 0.06039640 1.64347034 + -0.0751 -154.14628792 0.06173666 1.67994083 + -0.0828 -154.15062174 0.06009344 1.63522631 + -0.0984 -154.15315357 0.06025960 1.63974778 + -0.1448 -154.14525578 0.05796157 1.57721534 + -0.2141 -154.13978225 0.05821942 1.58423179 + =========== =================== =================== =================== + +* Number of unique beta determinants 1383856 +* Number of unique alpha determinants 1383856 + +.. >>>>> [ RES MEM : 11.103798 GB ] [ VIRT MEM : 19.596527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23618.475574 s ] [ CPU TIME: 1638804.626806 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 17738122 +* Number of threads for diagonalization 72 +* Memory(Gb) 27.61260673776269 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1234688763 0.000178 0.149E-02 -154.0638345621 0.000151 0.142E-02 + 2 -154.1298384259 0.000005 0.177E-03 -154.0698460346 0.000004 0.181E-03 + 3 -154.1299765976 0.000001 0.128E-04 -154.0699740401 0.000001 0.161E-04 + 4 -154.1300025309 0.000000 0.138E-05 -154.0699973932 0.000000 0.131E-05 + 5 -154.1300060913 0.000000 0.326E-06 -154.0700003025 0.000000 0.369E-06 + 6 -154.1300066204 0.000000 0.289E-07 -154.0700008553 0.000000 0.375E-07 + 7 -154.1300066903 0.000000 0.338E-08 -154.0700009436 0.000000 0.576E-08 + 8 -154.1300066985 0.000000 0.469E-09 -154.0700009567 0.000000 0.102E-08 + 9 -154.1300066996 0.000000 0.984E-10 -154.0700009589 0.000000 0.218E-09 + 10 -154.1300066998 0.000000 0.309E-10 -154.0700009594 0.000000 0.407E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.286335 GB ] [ VIRT MEM : 39.949570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39271.736639 s ] [ CPU TIME: 2724815.012977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.973549 GB ] [ VIRT MEM : 19.464199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39273.451346 s ] [ CPU TIME: 2724822.584483 s ] <<<<< .. + +* Energy of state 1 -154.1300066997764 +* S^2 of state 1 0.3671416013198901E-09 +* Energy of state 2 -154.0700009594117 +* S^2 of state 2 0.7240035551808849E-11 +* Saved determinants 17738122 + Using pt2-matching weight in selection + # PT2 weight 0.9211066 1.085651 + # Total weight 0.9211066 1.225094 + +.. >>>>> [ RES MEM : 10.699440 GB ] [ VIRT MEM : 16.590256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39545.866215 s ] [ CPU TIME: 2727607.398423 s ] <<<<< .. + +* Number of generators 17524135 + +.. >>>>> [ RES MEM : 10.699440 GB ] [ VIRT MEM : 16.590256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39545.904467 s ] [ CPU TIME: 2727610.146290 s ] <<<<< .. + +* Number of selectors 17524135 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1300066997764 +* PT2 Energy denominator -154.0700009594117 + +.. >>>>> [ RES MEM : 13.037895 GB ] [ VIRT MEM : 18.937267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39559.283425 s ] [ CPU TIME: 2728226.319946 s ] <<<<< .. + +* Number of generators 17384892 + +.. >>>>> [ RES MEM : 13.037895 GB ] [ VIRT MEM : 18.937267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39559.319535 s ] [ CPU TIME: 2728226.355916 s ] <<<<< .. + +* Number of selectors 17384892 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 18184702 +* Number of fragmented tasks 23345 +* Number of threads for PT2 72 +* Memory (Gb) 10.04105614438653 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1862828951 0.512E-03 0.3259801580 0.0104780122 1044.0811 + 4 -154.1854698247 0.964E-03 0.3206239753 0.0103444798 1222.7227 + 5 -154.1859632330 0.899E-03 0.3254669950 0.0103749768 1384.5171 + 6 -154.1861030766 0.739E-03 0.3247622910 0.0104496739 1556.7911 + 7 -154.1858092506 0.734E-03 0.3226040143 0.0104045154 1757.1267 + 8 -154.1857859712 0.632E-03 0.3226515460 0.0103946778 1937.2192 + 9 -154.1857158602 0.568E-03 0.3218811443 0.0103901639 2120.5530 + 10 -154.1857137142 0.506E-03 0.3217669991 0.0103899291 2163.4485 + 11 -154.1856504935 0.461E-03 0.3214257179 0.0103768651 2195.6323 + 12 -154.1858482300 0.466E-03 0.3226068993 0.0104101770 2386.7658 + 13 -154.1862440488 0.535E-03 0.3251653674 0.0104726998 2475.0412 + 14 -154.1862196036 0.495E-03 0.3248028848 0.0104733830 2628.7405 + 15 -154.1864465387 0.515E-03 0.3264158038 0.0105077889 2757.3389 + 17 -154.1863357200 0.519E-03 0.3256178932 0.0104927147 2795.0954 + 18 -154.1864243119 0.502E-03 0.3259189348 0.0105148706 2931.2612 + 19 -154.1862399800 0.510E-03 0.3246150668 0.0104903845 3102.4971 + 20 -154.1862968026 0.487E-03 0.3247142560 0.0105076068 3254.8694 + 21 -154.1862338710 0.467E-03 0.3241807249 0.0105025680 3294.1254 + 22 -154.1861422871 0.454E-03 0.3237443841 0.0104832772 3380.5220 + 23 -154.1860983920 0.436E-03 0.3234377867 0.0104766344 3405.0036 + 24 -154.1861116168 0.421E-03 0.3239312781 0.0104685420 3491.6461 + 25 -154.1860077998 0.417E-03 0.3231944373 0.0104536146 3591.0930 + 26 -154.1860785365 0.406E-03 0.3236874379 0.0104651310 3602.0876 + 27 -154.1861531923 0.398E-03 0.3239864061 0.0104823247 3829.8029 + 28 -154.1862621887 0.399E-03 0.3245748586 0.0105032661 3959.1751 + 29 -154.1863070242 0.388E-03 0.3246694061 0.0105161283 4085.2784 + 30 -154.1862118735 0.386E-03 0.3241858202 0.0104974567 4170.5907 + 31 -154.1863828921 0.381E-03 0.3252460284 0.0105267497 4238.4116 + 32 -154.1864727988 0.380E-03 0.3258604798 0.0105407259 4381.6173 + 33 -154.1865032493 0.369E-03 0.3262110594 0.0105419858 4499.1101 + 34 -154.1865691514 0.364E-03 0.3264121311 0.0105584067 4633.9181 + 35 -154.1866357257 0.360E-03 0.3267211044 0.0105739424 4664.8304 + 36 -154.1867108245 0.346E-03 0.3269737947 0.0105941133 4716.6922 + 37 -154.1867268709 0.337E-03 0.3270655468 0.0105963248 4791.3768 + 38 -154.1867259584 0.328E-03 0.3271947763 0.0105936073 4821.6691 + 39 -154.1867824662 0.324E-03 0.3276782677 0.0106005759 4876.0181 + 40 -154.1868853771 0.333E-03 0.3283291526 0.0106183622 4926.1920 + 41 -154.1868452455 0.327E-03 0.3280845816 0.0106100563 5072.0505 + 42 -154.1868694503 0.320E-03 0.3282521660 0.0106138622 5164.4391 + 43 -154.1869933657 0.326E-03 0.3287986706 0.0106404731 5283.7321 + 45 -154.1869969308 0.326E-03 0.3289668073 0.0106356148 5465.1048 + 47 -154.1870086994 0.312E-03 0.3289711831 0.0106406564 5515.6311 + 48 -154.1869938767 0.306E-03 0.3289065812 0.0106379036 5557.1031 + 49 -154.1868669181 0.305E-03 0.3282799744 0.0106124363 5598.2151 + 50 -154.1868275878 0.302E-03 0.3279019817 0.0106102372 5731.7891 + 51 -154.1868493437 0.296E-03 0.3279412700 0.0106163819 5800.8321 + 52 -154.1868024437 0.278E-03 0.3276586644 0.0106085713 5834.2243 + 54 -154.1867701893 0.269E-03 0.3273177821 0.0106077834 5910.6671 + 55 -154.1867516091 0.264E-03 0.3272161496 0.0106044368 5963.8421 + 58 -154.1867103743 0.259E-03 0.3271389258 0.0105942693 6083.7921 + 60 -154.1866799865 0.251E-03 0.3269574853 0.0105872767 6144.9875 + 61 -154.1867615149 0.260E-03 0.3274767982 0.0106001727 6155.6373 + 62 -154.1867704088 0.256E-03 0.3274697161 0.0106030156 6204.0393 + 63 -154.1867224629 0.256E-03 0.3271616857 0.0105950369 6323.2341 + 67 -154.1868402400 0.261E-03 0.3278538127 0.0106175081 6430.8108 + 68 -154.1868451302 0.257E-03 0.3278848176 0.0106184484 6444.0156 + 69 -154.1868563554 0.253E-03 0.3279528085 0.0106198717 6526.5737 + 71 -154.1868416250 0.247E-03 0.3278673792 0.0106162535 6613.9285 + 72 -154.1867987640 0.247E-03 0.3275982434 0.0106101232 6615.4091 + 73 -154.1868500601 0.251E-03 0.3281020850 0.0106141755 6648.5652 + 74 -154.1868527196 0.248E-03 0.3280626307 0.0106153842 6789.1971 + 76 -154.1867984561 0.247E-03 0.3276516331 0.0106085082 6806.6151 + 77 -154.1868040950 0.244E-03 0.3276427589 0.0106102966 6861.3356 + 78 -154.1868056585 0.241E-03 0.3276375468 0.0106110207 6928.1723 + 80 -154.1868342086 0.237E-03 0.3279795506 0.0106107608 7078.7815 + 82 -154.1868411738 0.232E-03 0.3278869454 0.0106152794 7087.8813 + 84 -154.1869226442 0.233E-03 0.3283626184 0.0106300907 7210.8689 + 86 -154.1869301002 0.232E-03 0.3283411141 0.0106334601 7230.4311 + 87 -154.1869418409 0.230E-03 0.3284165293 0.0106353586 7291.4532 + 88 -154.1869477590 0.227E-03 0.3283775330 0.0106383307 7331.3684 + 89 -154.1869326076 0.225E-03 0.3283040526 0.0106349112 7364.7427 + 90 -154.1869351243 0.223E-03 0.3282823138 0.0106361742 7366.7855 + 91 -154.1869234694 0.221E-03 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[ WALL TIME: 51568.902099 s ] [ CPU TIME: 3570793.695512 s ] <<<<< .. + +* Number of generators 17388728 + +.. >>>>> [ RES MEM : 14.670967 GB ] [ VIRT MEM : 20.630695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51568.939584 s ] [ CPU TIME: 3570793.732848 s ] <<<<< .. + +* Number of selectors 17388728 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 18114952 +* Number of fragmented tasks 23353 +* Number of threads for PT2 72 +* Memory (Gb) 10.04124577552080 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0111753267 9061.0265 + 156 -154.1287202461 0.170E-03 0.3333410610 0.0111752497 9065.4898 + 157 -154.1287219047 0.169E-03 0.3333598125 0.0111751191 9127.2105 + 159 -154.1287197996 0.167E-03 0.3333712961 0.0111740069 9195.2906 + 162 -154.1287665915 0.166E-03 0.3336729922 0.0111818937 9231.5721 + 163 -154.1287824895 0.166E-03 0.3338110359 0.0111835674 9258.6306 + 165 -154.1287792337 0.164E-03 0.3337594250 0.0111836935 9313.7815 + 166 -154.1287749711 0.163E-03 0.3337375043 0.0111827684 9331.6105 + 170 -154.1287527805 0.160E-03 0.3337130839 0.0111766831 9382.7859 + 171 -154.1287375795 0.160E-03 0.3336147482 0.0111741491 9391.7374 + 172 -154.1287310096 0.159E-03 0.3335561652 0.0111735407 9434.2496 + 174 -154.1287466185 0.157E-03 0.3337313820 0.0111737145 9503.7350 + 175 -154.1287383525 0.156E-03 0.3336483833 0.0111730869 9520.2042 + 176 -154.1287470071 0.156E-03 0.3337261978 0.0111738272 9528.8966 + 177 -154.1287400040 0.155E-03 0.3336939431 0.0111722322 9549.5282 + 178 -154.1287362382 0.154E-03 0.3336520583 0.0111722820 9566.6978 + 179 -154.1287220366 0.154E-03 0.3335816690 0.0111692659 9580.8592 + 181 -154.1287402451 0.153E-03 0.3337038056 0.0111722904 9608.6858 + 182 -154.1287351193 0.152E-03 0.3336732799 0.0111712030 9653.7243 + 185 -154.1287738171 0.155E-03 0.3339670796 0.0111754295 9679.7438 + 186 -154.1287619912 0.154E-03 0.3338885948 0.0111735026 9704.7840 + 187 -154.1287609339 0.153E-03 0.3338832819 0.0111732466 9707.5743 + 188 -154.1287528443 0.153E-03 0.3338517234 0.0111715473 9757.5386 + 191 -154.1287143776 0.152E-03 0.3335692662 0.0111663656 9790.5991 + 192 -154.1287031896 0.152E-03 0.3334921175 0.0111647921 9843.3904 + 194 -154.1286960773 0.150E-03 0.3334707725 0.0111626628 9863.9661 + 195 -154.1286860467 0.150E-03 0.3334154719 0.0111607095 9881.8001 + 197 -154.1286702634 0.149E-03 0.3333383055 0.0111575908 9916.1895 + 198 -154.1286639105 0.149E-03 0.3332944911 0.0111569482 9947.5551 + 199 -154.1286567731 0.148E-03 0.3332558027 0.0111555772 9954.8210 + 201 -154.1286607563 0.147E-03 0.3333052326 0.0111552998 9958.6215 + 202 -154.1286725790 0.147E-03 0.3334136359 0.0111563379 9972.3570 + 203 -154.1286805811 0.146E-03 0.3334630548 0.0111576334 10004.6152 + 204 -154.1286858958 0.146E-03 0.3335061292 0.0111581607 10015.9265 + 205 -154.1286892147 0.145E-03 0.3335229593 0.0111588353 10054.2349 + 207 -154.1287012259 0.145E-03 0.3336327961 0.0111598621 10098.4837 + 210 -154.1287209712 0.144E-03 0.3337602152 0.0111631012 10135.2504 + 215 -154.1287154822 0.143E-03 0.3336993296 0.0111628077 10174.3196 + 217 -154.1287156733 0.141E-03 0.3337160335 0.0111623830 10231.4948 + 218 -154.1287060304 0.141E-03 0.3336391895 0.0111613671 10246.7212 + 220 -154.1286943539 0.140E-03 0.3336077470 0.0111585414 10267.7271 + 221 -154.1286951234 0.139E-03 0.3336118047 0.0111584986 10322.5693 + 224 -154.1287058245 0.139E-03 0.3337275244 0.0111587694 10372.0381 + 227 -154.1286681870 0.139E-03 0.3334799439 0.0111528764 10403.0490 + 229 -154.1286623996 0.138E-03 0.3334549133 0.0111520105 10440.8553 + 230 -154.1286693754 0.138E-03 0.3335324471 0.0111523826 10462.7435 + 231 -154.1286682305 0.137E-03 0.3335248082 0.0111522642 10471.0873 + 232 -154.1286758247 0.137E-03 0.3335630484 0.0111536703 10503.9021 + 234 -154.1286998048 0.137E-03 0.3337263813 0.0111576106 10527.7070 + 235 -154.1286845043 0.138E-03 0.3336389555 0.0111549143 10560.5613 + 236 -154.1286981947 0.138E-03 0.3337067433 0.0111576315 10571.0666 + 239 -154.1286958363 0.136E-03 0.3337551266 0.0111556018 10586.4139 + 241 -154.1286957303 0.135E-03 0.3337790450 0.0111549477 10623.1856 + 244 -154.1286999415 0.132E-03 0.3337975145 0.0111558078 10645.5332 + 245 -154.1287005666 0.132E-03 0.3338116166 0.0111556239 10667.7311 + 247 -154.1287203637 0.132E-03 0.3339113582 0.0111594788 10688.4084 + 248 -154.1287233471 0.131E-03 0.3339391036 0.0111596654 10713.7998 + 250 -154.1287210546 0.130E-03 0.3339093799 0.0111597461 10721.8721 + 251 -154.1287345315 0.130E-03 0.3340095764 0.0111614615 10744.2041 + 252 -154.1287368256 0.130E-03 0.3340061318 0.0111622541 10782.1351 + 254 -154.1287699582 0.131E-03 0.3342136058 0.0111675586 10802.6872 + 255 -154.1287426077 0.129E-03 0.3339757553 0.0111650561 10857.9811 + 258 -154.1287416599 0.128E-03 0.3339721383 0.0111647953 10869.5603 + 259 -154.1287383158 0.128E-03 0.3339403978 0.0111644458 10895.3755 + 260 -154.1287414654 0.127E-03 0.3339271777 0.0111658443 10941.4393 + 263 -154.1287440633 0.126E-03 0.3340028430 0.0111647829 10950.9553 + 264 -154.1287384388 0.126E-03 0.3339602936 0.0111641049 10998.7158 + 265 -154.1287502362 0.126E-03 0.3340060064 0.0111667928 11015.3540 + 267 -154.1287424116 0.125E-03 0.3339991599 0.0111646446 11027.2714 + 268 -154.1287561030 0.126E-03 0.3340831223 0.0111670731 11043.5807 + 269 -154.1287607972 0.125E-03 0.3341228007 0.0111676227 11061.4575 + 270 -154.1287576978 0.125E-03 0.3341358189 0.0111663089 11088.5893 + 271 -154.1287587277 0.124E-03 0.3341386923 0.0111665744 11103.6072 + 272 -154.1287636259 0.122E-03 0.3341835475 0.0111672233 11146.3345 + 275 -154.1287546057 0.121E-03 0.3341181698 0.0111661596 11158.6157 + 276 -154.1287518534 0.121E-03 0.3341012887 0.0111656965 11176.8607 + 277 -154.1287559274 0.120E-03 0.3341254245 0.0111667007 11191.0583 + 278 -154.1287690956 0.120E-03 0.3341978808 0.0111691142 11246.9805 + 284 -154.1287474517 0.119E-03 0.3340217006 0.0111667436 11319.7314 + 288 -154.1287469183 0.117E-03 0.3340608490 0.0111654090 11386.9072 + 289 -154.1287439531 0.117E-03 0.3340244972 0.0111654006 11434.4164 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.9211066 1.085651 + # Total weight 0.9211066 1.225094 + +.. >>>>> [ RES MEM : 14.438446 GB ] [ VIRT MEM : 20.395672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63062.079794 s ] [ CPU TIME: 4375336.752413 s ] <<<<< .. + +* Number of generators 17524135 + +.. >>>>> [ RES MEM : 14.438446 GB ] [ VIRT MEM : 20.395672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63062.117536 s ] [ CPU TIME: 4375336.790003 s ] <<<<< .. + +* Number of selectors 17524135 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8701767 1.149192 + # Total weight 0.8701767 1.296797 + +Summary at N_det = 17738122 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13000670 -154.07000096 +# Excit. (au) 0.00000000 0.06000574 +# Excit. (eV) 0.00000000 1.63284000 +# PT2 -0.05696985 0.00011414 -0.05874942 0.00011475 +# rPT2 -0.05637040 0.00011294 -0.05810068 0.00011348 +# +# E+PT2 -154.18697655 0.00011414 -154.12875037 0.00011475 +# E+rPT2 -154.18637710 0.00011294 -154.12810164 0.00011348 +# Excit. (au) 0.00000000 0.00016142 0.05822618 0.00016185 +# Excit. (eV) 0.00000000 0.00439246 1.58441567 0.00440422 +# ============ ============================= ============================= + + N_det = 17738122 + N_states = 2 + N_sop = 667868 + + * State 1 + < S^2 > = 3.671416013198901E-010 + E = -154.130006699776 + Variance = 0.328760401372054 + PT norm = 0.103122351054008 + PT2 = -5.696985440656965E-002 + rPT2 = -5.637039921997399E-002 + E+PT2 = -154.186976554183 +/- 1.141409722830354E-004 + E+rPT2 = -154.186377098996 +/- 1.129399441506861E-004 + + * State 2 + < S^2 > = 7.240035551808849E-012 + E = -154.070000959412 + Variance = 0.334075739270728 + PT norm = 0.105667786008906 + PT2 = -5.874941502397434E-002 + rPT2 = -5.810068135013469E-002 + E+PT2 = -154.128750374436 +/- 1.147515154970854E-004 + E+rPT2 = -154.128101640762 +/- 1.134843850550765E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.000574036474404E-002 1.63284000182040 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.822617974733935E-002 1.58441567201295 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.827545823458991E-002 1.58575660847540 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.094608786165 + Vee = 149.350133512451 + Vecp = 0.000000000000000E+000 + T = 154.164648966893 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.778723714173 + Vee = 149.159573292041 + Vecp = 0.000000000000000E+000 + T = 154.099329855676 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0613 -154.20134511 + -0.0647 -154.20314859 + -0.0694 -154.20482420 + -0.0743 -154.20617947 + -0.0801 -154.20862233 + -0.0932 -154.21159236 + -0.1396 -154.20361989 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0627 -154.14399474 0.05735036 1.56058350 + -0.0657 -154.14480180 0.05834680 1.58769782 + -0.0696 -154.14554205 0.05928214 1.61314992 + -0.0751 -154.14574291 0.06043657 1.64456335 + -0.0828 -154.14913047 0.05949186 1.61885671 + -0.0984 -154.15189231 0.05970005 1.62452185 + -0.1448 -154.14550826 0.05811163 1.58129862 + =========== =================== =================== =================== + +Wall time: 17:31:50 + diff --git a/CBD_CIPSI/D4h/Pop/double/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.natorb.out new file mode 100644 index 0000000..74714c2 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 18/03/2021 02:33:14 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.53:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029969 s ] [ CPU TIME: 0.031732 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073085 s ] [ CPU TIME: 0.032349 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077210 s ] [ CPU TIME: 0.033369 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089758 s ] [ CPU TIME: 0.034360 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166719 s ] [ CPU TIME: 2.633652 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183869 s ] [ CPU TIME: 3.627936 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 17738122 +* Dimension of the psi arrays 17738122 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1383856 +* Number of unique alpha determinants 1383856 + Read psi_coef 17738122 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.396469 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.841948 s ] [ CPU TIME: 5284.032078 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 4.396503 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.855978 s ] [ CPU TIME: 5285.026109 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9844039920 9.9844039920 + 6 1.9799514415 11.9643554335 + 7 1.9799384243 13.9442938578 + 8 1.9769898916 15.9212837494 + 9 1.9753534272 17.8966371766 + 10 1.9665345011 19.8631716778 + 11 1.9665059155 21.8296775932 + 12 1.9628539645 23.7925315578 + 13 1.9028634251 25.6953949829 + 14 0.9942753542 26.6896703371 + 15 0.9921359624 27.6818062994 + 16 0.0789150872 27.7607213867 + 17 0.0219684050 27.7826897917 + 18 0.0219106039 27.8046003955 + 19 0.0196183644 27.8242187599 + 20 0.0183242776 27.8425430375 + 21 0.0157792190 27.8583222565 + 22 0.0140488777 27.8723711342 + 23 0.0140145043 27.8863856385 + 24 0.0101296428 27.8965152813 + 25 0.0079483339 27.9044636152 + 26 0.0074168287 27.9118804439 + 27 0.0073834496 27.9192638935 + 28 0.0066920278 27.9259559213 + 29 0.0064027978 27.9323587191 + 30 0.0055970022 27.9379557213 + 31 0.0051634956 27.9431192169 + 32 0.0051518095 27.9482710264 + 33 0.0047695708 27.9530405972 + 34 0.0041161980 27.9571567952 + 35 0.0033796483 27.9605364435 + 36 0.0033787322 27.9639151757 + 37 0.0025330993 27.9664482751 + 38 0.0024901151 27.9689383902 + 39 0.0024857952 27.9714241854 + 40 0.0024134659 27.9738376513 + 41 0.0023396605 27.9761773118 + 42 0.0023379092 27.9785152210 + 43 0.0017127935 27.9802280145 + 44 0.0016614263 27.9818894408 + 45 0.0014086566 27.9832980974 + 46 0.0013626627 27.9846607602 + 47 0.0012388161 27.9858995763 + 48 0.0012033036 27.9871028799 + 49 0.0011959886 27.9882988684 + 50 0.0010905747 27.9893894432 + 51 0.0010283327 27.9904177758 + 52 0.0009560771 27.9913738530 + 53 0.0009536196 27.9923274725 + 54 0.0009370777 27.9932645502 + 55 0.0007726957 27.9940372460 + 56 0.0007084320 27.9947456780 + 57 0.0005340816 27.9952797596 + 58 0.0004829900 27.9957627496 + 59 0.0004115953 27.9961743449 + 60 0.0004086424 27.9965829873 + 61 0.0003921880 27.9969751753 + 62 0.0003907231 27.9973658984 + 63 0.0003215800 27.9976874785 + 64 0.0003090066 27.9979964850 + 65 0.0002791917 27.9982756767 + 66 0.0002725451 27.9985482218 + 67 0.0002646037 27.9988128255 + 68 0.0001957971 27.9990086226 + 69 0.0001412948 27.9991499174 + 70 0.0001372397 27.9992871571 + 71 0.0001356605 27.9994228176 + 72 0.0001107447 27.9995335623 + 73 0.0001044002 27.9996379625 + 74 0.0000782878 27.9997162503 + 75 0.0000781566 27.9997944069 + 76 0.0000763127 27.9998707196 + 77 0.0000456991 27.9999164187 + 78 0.0000430308 27.9999594495 + 79 0.0000247214 27.9999841708 + 80 0.0000158292 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.881122 s ] [ CPU TIME: 5286.806240 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.881937 s ] [ CPU TIME: 5286.864516 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:04:14 + diff --git a/CBD_CIPSI/D4h/Pop/double/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.nofci.out new file mode 100644 index 0000000..b96c8ce --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.nofci.out @@ -0,0 +1,5970 @@ +Date: 18/03/2021 02:37:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.53:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.141949 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005437 s ] [ CPU TIME: 0.399164 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019472 s ] [ CPU TIME: 1.239135 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024696 s ] [ CPU TIME: 1.552379 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034135 s ] [ CPU TIME: 2.116543 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 2.285994 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040525 s ] [ CPU TIME: 2.506147 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043831 s ] [ CPU TIME: 2.708664 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047512 s ] [ CPU TIME: 2.945801 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048637 s ] [ CPU TIME: 3.020554 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152865 s ] [ CPU TIME: 8.528426 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156723 s ] [ CPU TIME: 8.777736 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179391 s ] [ CPU TIME: 10.249148 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193300 s ] [ CPU TIME: 11.164354 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 98.7785150000000 s + wall time : 1.69571208953857 s ( x 58.2519377018058 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072437 GB ] [ VIRT MEM : 5.165722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.778252 s ] [ CPU TIME: 103.744199 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 77.38095 % in 3.06361198425293 s 60.1256484985352 MB + Molecular integrals provided: + Size of MO map 58.4724922180176 MB + Number of MO integrals: 3029659 + cpu time : 243.446585000000 s + wall time : 3.56326889991760 s ( x 68.3211376513374 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.310244 s ] [ CPU TIME: 345.436074 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.311779 s ] [ CPU TIME: 345.545199 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.334626 s ] [ CPU TIME: 347.164326 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.335240 s ] [ CPU TIME: 347.208244 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739082 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.355341 s ] [ CPU TIME: 348.630400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.379120 s ] [ CPU TIME: 350.279900 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.379834 s ] [ CPU TIME: 350.330348 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.916561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.380920 s ] [ CPU TIME: 350.405577 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.384060 s ] [ CPU TIME: 350.608964 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.384677 s ] [ CPU TIME: 350.651997 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.404043 s ] [ CPU TIME: 351.985431 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.404691 s ] [ CPU TIME: 352.030566 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.722354 s ] [ CPU TIME: 373.087019 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.738515 s ] [ CPU TIME: 373.248966 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.764797 s ] [ CPU TIME: 374.040202 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.765518 s ] [ CPU TIME: 374.092237 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.769599 s ] [ CPU TIME: 374.379438 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.785861 s ] [ CPU TIME: 375.531731 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.792071 s ] [ CPU TIME: 375.971118 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.792771 s ] [ CPU TIME: 376.020723 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793394 s ] [ CPU TIME: 376.065189 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.794609 s ] [ CPU TIME: 376.150035 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.794886 s ] [ CPU TIME: 376.170796 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795560 s ] [ CPU TIME: 376.216995 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.804308 s ] [ CPU TIME: 376.836627 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.805006 s ] [ CPU TIME: 376.886033 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.805896 s ] [ CPU TIME: 376.939701 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.807220 s ] [ CPU TIME: 377.032345 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129635 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.810482 s ] [ CPU TIME: 377.260807 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.811063 s ] [ CPU TIME: 377.301242 s ] <<<<< .. + +* Energy of state 1 -153.5938829570406 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.857354 s ] [ CPU TIME: 380.549073 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.858269 s ] [ CPU TIME: 380.613923 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.860336 s ] [ CPU TIME: 380.760118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.860747 s ] [ CPU TIME: 380.789369 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.861028 s ] [ CPU TIME: 380.809777 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5938829570406 +* PT2 Energy denominator 99.44981960704467 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133060 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.896961 s ] [ CPU TIME: 382.650961 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133297 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.172453 s ] [ CPU TIME: 395.299355 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.133938 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.178590 s ] [ CPU TIME: 395.718777 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.215635 s ] [ CPU TIME: 398.261178 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio -0.1708026360596990E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.59388296 99.44981961 +# Excit. (au) 0.00000000 253.04370256 +# Excit. (eV) 0.00000000 6885.67255806 +# PT2 -0.79794539 0.00000000 0.00000000 0.00000000 +# rPT2 -0.32789946 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.39182835 0.00000000 99.44981961 0.00000000 +# E+rPT2 -153.92178242 0.00000000 99.44981961 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.84164795 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6907.38576653 0.00000000 +# ============ ============================= ============================= + + N_det = 10 + N_states = 2 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.593882957041 + Variance = 1.62795686335312 + PT norm = 1.19729121049482 + PT2 = -0.797945388807803 + rPT2 = -0.327899462428848 + E+PT2 = -154.391828345848 +/- 0.000000000000000E+000 + E+rPT2 = -153.921782419469 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 99.4498196070447 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 + E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 253.043702564085 6885.67255805649 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.841647952893 6907.38576652944 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.371602026514 6894.59516038711 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.217410 s ] [ CPU TIME: 398.383736 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.915415233977 + Vee = 150.102382170585 + Vecp = 0.000000000000000E+000 + T = 153.769330499306 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.260797 s ] [ CPU TIME: 401.389168 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.264185 s ] [ CPU TIME: 401.615861 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.267035 s ] [ CPU TIME: 401.808045 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.135593 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.289031 s ] [ CPU TIME: 403.326831 s ] <<<<< .. + +* Energy of state 1 -153.6888429161752 +* S^2 of state 1 -0.3883388322647975E-17 +* Energy of state 2 -153.6174708033553 +* S^2 of state 2 0.2363010762463008E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2761695 + +.. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.334299 s ] [ CPU TIME: 406.523448 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.334598 s ] [ CPU TIME: 406.544266 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6888429161752 +* PT2 Energy denominator -153.6174708033553 + +.. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.341547 s ] [ CPU TIME: 407.042626 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.341824 s ] [ CPU TIME: 407.063949 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7014791294932365E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.2806934972 0.00 1.5087704156 0.2669706576 0.1889 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.550842 s ] [ CPU TIME: 420.944293 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.551223 s ] [ CPU TIME: 420.971906 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7014791294932365E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.2382009615 0.00 1.5281588882 0.3010958352 0.1918 +========== ================= =========== =============== =============== ================= + n_d = 14 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2761695 + +.. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.762040 s ] [ CPU TIME: 434.736422 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.762314 s ] [ CPU TIME: 434.756552 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.157184 0.2607567 + # Total weight 2.157184 0.2880521 +* Correlation ratio 0.1607163651964352 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68884292 -153.61747080 +# Excit. (au) 0.00000000 0.07137211 +# Excit. (eV) 0.00000000 1.94213487 +# PT2 -0.59185058 0.00000000 -0.62073016 0.00000000 +# rPT2 -0.46713835 0.00000000 -0.47708258 0.00000000 +# +# E+PT2 -154.28069350 0.00000000 -154.23820096 0.00000000 +# E+rPT2 -154.15598127 0.00000000 -154.09455338 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04249254 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.15628124 0.00000000 +# ============ ============================= ============================= + + N_det = 10 + N_states = 2 + N_sop = 5 + + * State 1 + < S^2 > = -3.883388322647975E-018 + E = -153.688842916175 + Variance = 1.50877041564876 + PT norm = 0.516692033642350 + PT2 = -0.591850581050658 + rPT2 = -0.467138348853339 + E+PT2 = -154.280693497226 +/- 0.000000000000000E+000 + E+rPT2 = -154.155981265029 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.363010762463008E-018 + E = -153.617470803355 + Variance = 1.52815888821781 + PT norm = 0.548722001765499 + PT2 = -0.620730158136815 + rPT2 = -0.477082580186051 + E+PT2 = -154.238200961492 +/- 0.000000000000000E+000 + E+rPT2 = -154.094553383541 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.137211281997224E-002 1.94213487107245 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.249253573381528E-002 1.15628124414780 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.142788148724776E-002 1.67153844798476 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.928371984440 + Vee = 149.970460819037 + Vecp = 0.000000000000000E+000 + T = 153.819248642183 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.984904149619 + Vee = 150.014781305401 + Vecp = 0.000000000000000E+000 + T = 153.902832433818 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3279 -153.37025779 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 99.44981961 252.82007739 6879.58740488 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.142426 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.799637 s ] [ CPU TIME: 437.308250 s ] <<<<< .. + +* Energy of state 1 -153.7040652566979 +* S^2 of state 1 0.1459653130399744E-16 +* Energy of state 2 -153.6221659517227 +* S^2 of state 2 -0.2273392006123585E-17 +* Saved determinants 17 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 2.157184 0.2607567 + # Total weight 2.157184 0.2822602 + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.261599 s ] [ CPU TIME: 453.510550 s ] <<<<< .. + +* Number of generators 17 + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.261882 s ] [ CPU TIME: 453.532224 s ] <<<<< .. + +* Number of selectors 17 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7040652566979 +* PT2 Energy denominator -153.6221659517227 + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.265765 s ] [ CPU TIME: 453.806828 s ] <<<<< .. + +* Number of generators 17 + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.266040 s ] [ CPU TIME: 453.826788 s ] <<<<< .. + +* Number of selectors 17 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 17 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7091729305684567E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 16 -154.2643601099 0.00 1.4705665951 0.2430372061 0.2002 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.483205 s ] [ CPU TIME: 467.930561 s ] <<<<< .. + +* Number of generators 17 + +.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.483485 s ] [ CPU TIME: 467.937698 s ] <<<<< .. + +* Number of selectors 17 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 17 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7091729305684567E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 16 -154.2341572314 0.00 1.5168963086 0.2944868932 0.2010 +========== ================= =========== =============== =============== ================= + n_d = 24 + Using pt2-matching weight in selection + # PT2 weight 2.157184 0.2607567 + # Total weight 2.157184 0.2822602 + +.. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.702688 s ] [ CPU TIME: 482.109354 s ] <<<<< .. + +* Number of generators 17 + +.. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.702966 s ] [ CPU TIME: 482.129655 s ] <<<<< .. + +* Number of selectors 17 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.307295 0.5737038 + # Total weight 1.307295 0.6210147 +* Correlation ratio 0.1884615123280553 + +Summary at N_det = 17 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70406526 -153.62216595 +# Excit. (au) 0.00000000 0.08189930 +# Excit. (eV) 0.00000000 2.22859447 +# PT2 -0.56029485 0.00000000 -0.61199128 0.00000000 +# rPT2 -0.45074665 0.00000000 -0.47276746 0.00000000 +# +# E+PT2 -154.26436011 0.00000000 -154.23415723 0.00000000 +# E+rPT2 -154.15481190 0.00000000 -154.09493341 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03020288 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.82186251 0.00000000 +# ============ ============================= ============================= + + N_det = 17 + N_states = 2 + N_sop = 12 + + * State 1 + < S^2 > = 1.459653130399744E-017 + E = -153.704065256698 + Variance = 1.47056659511895 + PT norm = 0.492988038456823 + PT2 = -0.560294853200775 + rPT2 = -0.450746647379959 + E+PT2 = -154.264360109899 +/- 0.000000000000000E+000 + E+rPT2 = -154.154811904078 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.273392006123585E-018 + E = -153.622165951723 + Variance = 1.51689630862869 + PT norm = 0.542666465874941 + PT2 = -0.611991279674910 + rPT2 = -0.472767459366894 + E+PT2 = -154.234157231398 +/- 0.000000000000000E+000 + E+rPT2 = -154.094933411090 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.189930497522369E-002 2.22859447232826 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.020287850108827E-002 0.821862506602347 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.987849298827541E-002 1.62937742298774 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.959487290184 + Vee = 149.949984376966 + Vecp = 0.000000000000000E+000 + T = 153.855618049475 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.991334738914 + Vee = 150.008596064264 + Vecp = 0.000000000000000E+000 + T = 153.910753115882 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4671 -154.12265627 + -0.3279 -153.34546968 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4771 -154.13656948 -0.01391321 -0.37859777 + 0.0000 99.43935303 252.78482270 6878.62807544 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.143932 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.779514 s ] [ CPU TIME: 487.506570 s ] <<<<< .. + +* Energy of state 1 -153.7180584725834 +* S^2 of state 1 -0.6308817188203235E-17 +* Energy of state 2 -153.6339399408700 +* S^2 of state 2 -0.2087518293836300E-17 +* Saved determinants 45 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 26 +* Number of unique alpha determinants 26 + Using pt2-matching weight in selection + # PT2 weight 1.307295 0.5737038 + # Total weight 1.307295 0.6116046 + +.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.825772 s ] [ CPU TIME: 490.727320 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.826048 s ] [ CPU TIME: 490.747505 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7180584725834 +* PT2 Energy denominator -153.6339399408700 + +.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.829997 s ] [ CPU TIME: 491.026497 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.830268 s ] [ CPU TIME: 491.045995 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 45 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7399332337081432E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 44 -154.2556955532 0.00 1.4365770606 0.2290936223 0.3328 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.180446 s ] [ CPU TIME: 511.818058 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.180742 s ] [ CPU TIME: 511.837794 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 45 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7399332337081432E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 44 -154.2235893165 0.00 1.4858960593 0.2780989649 0.2751 +========== ================= =========== =============== =============== ================= + n_d = 63 + Using pt2-matching weight in selection + # PT2 weight 1.307295 0.5737038 + # Total weight 1.307295 0.6116046 + +.. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.474657 s ] [ CPU TIME: 529.878700 s ] <<<<< .. + +* Number of generators 45 + +.. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.474943 s ] [ CPU TIME: 529.899156 s ] <<<<< .. + +* Number of selectors 45 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7835072 1.276312 + # Total weight 0.7835072 1.360630 +* Correlation ratio 0.2133970676174762 + +Summary at N_det = 45 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.71805847 -153.63393994 +# Excit. (au) 0.00000000 0.08411853 +# Excit. (eV) 0.00000000 2.28898273 +# PT2 -0.53763708 0.00000000 -0.58964938 0.00000000 +# rPT2 -0.43742565 0.00000000 -0.46134876 0.00000000 +# +# E+PT2 -154.25569555 0.00000000 -154.22358932 0.00000000 +# E+rPT2 -154.15548413 0.00000000 -154.09528870 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03210624 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.87365554 0.00000000 +# ============ ============================= ============================= + + N_det = 45 + N_states = 2 + N_sop = 20 + + * State 1 + < S^2 > = -6.308817188203235E-018 + E = -153.718058472583 + Variance = 1.43657706058050 + PT norm = 0.478637255475453 + PT2 = -0.537637080590270 + rPT2 = -0.437425653199203 + E+PT2 = -154.255695553174 +/- 0.000000000000000E+000 + E+rPT2 = -154.155484125783 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.087518293836300E-018 + E = -153.633939940870 + Variance = 1.48589605934167 + PT norm = 0.527350893538668 + PT2 = -0.589649375586111 + rPT2 = -0.461348762319708 + E+PT2 = -154.223589316456 +/- 0.000000000000000E+000 + E+rPT2 = -154.095288703190 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.411853171344319E-002 2.28898273133895 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.210623671760149E-002 0.873655541982381 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.019542259292621E-002 1.63800152016727 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.975927591028 + Vee = 149.931984541201 + Vecp = 0.000000000000000E+000 + T = 153.876064970199 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.996827480644 + Vee = 149.992986521578 + Vecp = 0.000000000000000E+000 + T = 153.920081411151 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4507 -154.17755808 + -0.4671 -154.14693260 + -0.3279 -153.33243064 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4728 -154.10964354 0.06791454 1.84804940 + -0.4771 -154.11540637 0.03152623 0.85787282 + 0.0000 99.29846432 252.63089496 6874.43948651 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.145653 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.534017 s ] [ CPU TIME: 534.012073 s ] <<<<< .. + +* Energy of state 1 -153.7368261611716 +* S^2 of state 1 -0.4126751626962725E-17 +* Energy of state 2 -153.6651561434319 +* S^2 of state 2 0.2088512592785297E-17 +* Saved determinants 114 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 52 +* Number of unique alpha determinants 52 + Using pt2-matching weight in selection + # PT2 weight 0.7835072 1.276312 + # Total weight 0.7835072 1.338934 + +.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.582076 s ] [ CPU TIME: 537.322876 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.582359 s ] [ CPU TIME: 537.343595 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7368261611716 +* PT2 Energy denominator -153.6651561434319 + +.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.586624 s ] [ CPU TIME: 537.641317 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.586908 s ] [ CPU TIME: 537.661662 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 114 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8157636150717735E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 111 -154.2457184366 0.00 1.4020942352 0.2066542126 0.4749 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.102698 s ] [ CPU TIME: 572.215896 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.102982 s ] [ CPU TIME: 572.236494 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 114 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8157636150717735E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 110 -154.2030066682 0.00 1.4315966934 0.2302006780 0.5043 +========== ================= =========== =============== =============== ================= + n_d = 161 + Using pt2-matching weight in selection + # PT2 weight 0.7835072 1.276312 + # Total weight 0.7835072 1.338934 + +.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.626835 s ] [ CPU TIME: 606.974170 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.627115 s ] [ CPU TIME: 606.994640 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7604253 1.315053 + # Total weight 0.7604253 1.379576 +* Correlation ratio 0.2457847100846131 + +Summary at N_det = 114 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.73682616 -153.66515614 +# Excit. (au) 0.00000000 0.07167002 +# Excit. (eV) 0.00000000 1.95024128 +# PT2 -0.50889228 0.00000000 -0.53785052 0.00000000 +# rPT2 -0.42173828 0.00000000 -0.43720552 0.00000000 +# +# E+PT2 -154.24571844 0.00000000 -154.20300667 0.00000000 +# E+rPT2 -154.15856444 0.00000000 -154.10236166 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04271177 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.16224687 0.00000000 +# ============ ============================= ============================= + + N_det = 114 + N_states = 2 + N_sop = 34 + + * State 1 + < S^2 > = -4.126751626962725E-018 + E = -153.736826161172 + Variance = 1.40209423523900 + PT norm = 0.454592358660231 + PT2 = -0.508892275408732 + rPT2 = -0.421738282695206 + E+PT2 = -154.245718436580 +/- 0.000000000000000E+000 + E+rPT2 = -154.158564443867 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.088512592785297E-018 + E = -153.665156143432 + Variance = 1.43159669338822 + PT norm = 0.479792328018071 + PT2 = -0.537850524721778 + rPT2 = -0.437205518034065 + E+PT2 = -154.203006668154 +/- 0.000000000000000E+000 + E+rPT2 = -154.102361661466 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.167001773970583E-002 1.95024128000472 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.271176842665925E-002 1.16224687190952 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.620278240084531E-002 1.52935620425453 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.984506292291 + Vee = 149.907416089407 + Vecp = 0.000000000000000E+000 + T = 153.890444434668 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.998403942014 + Vee = 149.961774999211 + Vecp = 0.000000000000000E+000 + T = 153.921653192326 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4374 -154.24137552 + -0.4507 -154.21362886 + -0.4671 -154.18096177 + -0.3279 -153.34282232 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4613 -154.23044455 0.01093097 0.29744709 + -0.4728 -154.19897862 0.01465024 0.39865361 + -0.4771 -154.18880764 -0.00784586 -0.21349693 + 0.0000 98.31758603 251.66040836 6848.03119070 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.782037 s ] [ CPU TIME: 617.849131 s ] <<<<< .. + +* Energy of state 1 -153.7672111585326 +* S^2 of state 1 0.1333266452498590E-17 +* Energy of state 2 -153.6978600455972 +* S^2 of state 2 -0.1380069297157989E-17 +* Saved determinants 281 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 122 +* Number of unique alpha determinants 122 + Using pt2-matching weight in selection + # PT2 weight 0.7604253 1.315053 + # Total weight 0.7604253 1.364872 + +.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.865270 s ] [ CPU TIME: 623.529551 s ] <<<<< .. + +* Number of generators 281 + +.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.865570 s ] [ CPU TIME: 623.550721 s ] <<<<< .. + +* Number of selectors 281 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7672111585326 +* PT2 Energy denominator -153.6978600455972 + +.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.869993 s ] [ CPU TIME: 623.864027 s ] <<<<< .. + +* Number of generators 281 + +.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.870267 s ] [ CPU TIME: 623.884195 s ] <<<<< .. + +* Number of selectors 281 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 281 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9992774091660977E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 275 -154.2288127857 0.00 1.3324944857 0.1765571711 0.8959 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.788071 s ] [ CPU TIME: 686.779308 s ] <<<<< .. + +* Number of generators 281 + +.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.788353 s ] [ CPU TIME: 686.800012 s ] <<<<< .. + +* Number of selectors 281 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 281 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9992774091660977E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 275 -154.1832880309 0.00 1.3584590929 0.1945359635 0.9534 +========== ================= =========== =============== =============== ================= + n_d = 397 + Using pt2-matching weight in selection + # PT2 weight 0.7604253 1.315053 + # Total weight 0.7604253 1.364872 + +.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.758371 s ] [ CPU TIME: 753.354857 s ] <<<<< .. + +* Number of generators 281 + +.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.758686 s ] [ CPU TIME: 753.376669 s ] <<<<< .. + +* Number of selectors 281 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7797214 1.282509 + # Total weight 0.7797214 1.331095 +* Correlation ratio 0.2995990375136289 + +Summary at N_det = 281 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76721116 -153.69786005 +# Excit. (au) 0.00000000 0.06935111 +# Excit. (eV) 0.00000000 1.88714064 +# PT2 -0.46160163 0.00000000 -0.48542799 0.00000000 +# rPT2 -0.39233251 0.00000000 -0.40637369 0.00000000 +# +# E+PT2 -154.22881279 0.00000000 -154.18328803 0.00000000 +# E+rPT2 -154.15954367 0.00000000 -154.10423373 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04552475 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.23879216 0.00000000 +# ============ ============================= ============================= + + N_det = 281 + N_states = 2 + N_sop = 79 + + * State 1 + < S^2 > = 1.333266452498590E-018 + E = -153.767211158533 + Variance = 1.33249448568990 + PT norm = 0.420187066839725 + PT2 = -0.461601627195984 + rPT2 = -0.392332509221776 + E+PT2 = -154.228812785729 +/- 0.000000000000000E+000 + E+rPT2 = -154.159543667754 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.380069297157989E-018 + E = -153.697860045597 + Variance = 1.35845909291529 + PT norm = 0.441062312435127 + PT2 = -0.485427985271223 + rPT2 = -0.406373688297321 + E+PT2 = -154.183288030868 +/- 0.000000000000000E+000 + E+rPT2 = -154.104233733895 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.935111293540785E-002 1.88714064160153 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.552475486016921E-002 1.23879216149838 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.530993385985994E-002 1.50506054846516 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.997728052072 + Vee = 149.865883254764 + Vecp = 0.000000000000000E+000 + T = 153.914814031731 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.065295107522 + Vee = 149.957447796603 + Vecp = 0.000000000000000E+000 + T = 153.960167658277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4217 -154.17260850 + -0.4374 -154.19238361 + -0.4507 -154.19386260 + -0.4671 -154.18347042 + -0.3279 -153.44043312 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4372 -154.12890827 0.04370023 1.18914427 + -0.4613 -154.16939508 0.02298853 0.62555014 + -0.4728 -154.16810324 0.02575936 0.70094815 + -0.4771 -154.16677552 0.01669490 0.45429158 + 0.0000 95.24145963 248.68189276 6766.98162128 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.103587 s ] [ CPU TIME: 777.262862 s ] <<<<< .. + +* Energy of state 1 -153.8073015069631 +* S^2 of state 1 -0.3143364906036674E-18 +* Energy of state 2 -153.7411403694646 +* S^2 of state 2 -0.1210123791834528E-17 +* Saved determinants 683 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 273 +* Number of unique alpha determinants 273 + Using pt2-matching weight in selection + # PT2 weight 0.7797214 1.282509 + # Total weight 0.7797214 1.317073 + +.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.174540 s ] [ CPU TIME: 781.713214 s ] <<<<< .. + +* Number of generators 683 + +.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.174832 s ] [ CPU TIME: 781.734530 s ] <<<<< .. + +* Number of selectors 683 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8073015069631 +* PT2 Energy denominator -153.7411403694646 + +.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.179414 s ] [ CPU TIME: 782.053977 s ] <<<<< .. + +* Number of generators 683 + +.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.179717 s ] [ CPU TIME: 782.075205 s ] <<<<< .. + +* Number of selectors 683 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 683 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1441027749329805E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 288 -154.2117118699 0.370E-02 1.2268341240 0.1463694903 1.0161 + 673 -154.2151612856 0.00 1.2371748483 0.1476701857 1.8358 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.037318 s ] [ CPU TIME: 909.139375 s ] <<<<< .. + +* Number of generators 683 + +.. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.037618 s ] [ CPU TIME: 909.161314 s ] <<<<< .. + +* Number of selectors 683 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 683 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1441027749329805E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 290 -154.1623244428 0.453E-02 1.2519951607 0.1566225499 1.0208 + 673 -154.1650841640 0.00 1.2567213272 0.1578852769 1.8440 +========== ================= =========== =============== =============== ================= + n_d = 965 + Using pt2-matching weight in selection + # PT2 weight 0.7797214 1.282509 + # Total weight 0.7797214 1.317073 + +.. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.900516 s ] [ CPU TIME: 1036.282601 s ] <<<<< .. + +* Number of generators 683 + +.. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.900822 s ] [ CPU TIME: 1036.305036 s ] <<<<< .. + +* Number of selectors 683 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8171141 1.223819 + # Total weight 0.8171141 1.256801 +* Correlation ratio 0.3691012045032904 + +Summary at N_det = 683 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80730151 -153.74114037 +# Excit. (au) 0.00000000 0.06616114 +# Excit. (eV) 0.00000000 1.80033695 +# PT2 -0.40785978 0.00000000 -0.42394379 0.00000000 +# rPT2 -0.35538065 0.00000000 -0.36613627 0.00000000 +# +# E+PT2 -154.21516129 0.00000000 -154.16508416 0.00000000 +# E+rPT2 -154.16268216 0.00000000 -154.10727664 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.05007712 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.36266842 0.00000000 +# ============ ============================= ============================= + + N_det = 683 + N_states = 2 + N_sop = 181 + + * State 1 + < S^2 > = -3.143364906036674E-019 + E = -153.807301506963 + Variance = 1.23717484825666 + PT norm = 0.384278786402504 + PT2 = -0.407859778657044 + rPT2 = -0.355380651816573 + E+PT2 = -154.215161285620 +/- 0.000000000000000E+000 + E+rPT2 = -154.162682158780 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -1.210123791834528E-018 + E = -153.741140369465 + Variance = 1.25672132715810 + PT norm = 0.397347803431738 + PT2 = -0.423943794499808 + rPT2 = -0.366136268385543 + E+PT2 = -154.165084163964 +/- 0.000000000000000E+000 + E+rPT2 = -154.107276637850 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.616113749853980E-002 1.80033695471288 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.007712165577644E-002 1.36266842003037 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.540552092958251E-002 1.50766160613316 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.191067968982 + Vee = 149.929917888089 + Vecp = 0.000000000000000E+000 + T = 154.004028966885 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.820130567324 + Vee = 149.727277444061 + Vecp = 0.000000000000000E+000 + T = 153.901893146754 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3923 -154.19286627 + -0.4217 -154.18482783 + -0.4374 -154.19090839 + -0.4507 -154.19186022 + -0.4671 -154.18688845 + -0.3279 -153.65453268 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4064 -154.13496523 0.05790104 1.57556818 + -0.4372 -154.13264050 0.05218733 1.42009022 + -0.4613 -154.15033139 0.04057700 1.10415674 + -0.4728 -154.15272312 0.03913710 1.06497507 + -0.4771 -154.15342988 0.03345857 0.91045431 + 0.0000 87.58999226 241.24452495 6564.60045587 + =========== =================== =================== =================== + +* Number of unique alpha determinants 523 +* Number of unique beta determinants 523 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.956307 s ] [ CPU TIME: 1040.177315 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.957178 s ] [ CPU TIME: 1040.238640 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.957746 s ] [ CPU TIME: 1040.278194 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.958020 s ] [ CPU TIME: 1040.297446 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1620 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3818050026893616E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8073696309 0.000050 0.267E-01 -153.7411569759 0.000012 0.287E-01 + 2 -153.8638555670 0.000008 0.261E-02 -153.7976681555 0.000013 0.556E-02 + 3 -153.8651616862 0.000005 0.163E-03 -153.7992059572 0.000003 0.338E-03 + 4 -153.8653263272 0.000001 0.309E-05 -153.7994935328 0.000000 0.119E-04 + 5 -153.8653314432 0.000000 0.101E-06 -153.7995091771 0.000000 0.801E-06 + 6 -153.8653315931 0.000000 0.377E-08 -153.7995100607 0.000000 0.346E-07 + 7 -153.8653315983 0.000000 0.191E-09 -153.7995101040 0.000000 0.114E-08 + 8 -153.8653315986 0.000000 0.456E-11 -153.7995101056 0.000000 0.209E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.092827 s ] [ CPU TIME: 1049.840668 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.093126 s ] [ CPU TIME: 1049.862663 s ] <<<<< .. + +* Energy of state 1 -153.8653315985595 +* S^2 of state 1 0.1371740667321804E-10 +* Energy of state 2 -153.7995101055541 +* S^2 of state 2 0.4514214970649598E-10 +* Saved determinants 1620 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8171141 1.223819 + # Total weight 0.8171141 1.247955 + +.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.179752 s ] [ CPU TIME: 1054.784364 s ] <<<<< .. + +* Number of generators 1620 + +.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.180032 s ] [ CPU TIME: 1054.805017 s ] <<<<< .. + +* Number of selectors 1620 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8653315985595 +* PT2 Energy denominator -153.7995101055541 + +.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.188499 s ] [ CPU TIME: 1055.410679 s ] <<<<< .. + +* Number of generators 1620 + +.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.188779 s ] [ CPU TIME: 1055.431192 s ] <<<<< .. + +* Number of selectors 1620 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* Number of tasks 1620 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2470874562859535E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 5 -154.2004727225 0.289E-03 1.0916132840 0.1123306790 1.0337 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.508953 s ] [ CPU TIME: 1145.295766 s ] <<<<< .. + +* Number of generators 1618 + +.. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.509241 s ] [ CPU TIME: 1145.317195 s ] <<<<< .. + +* Number of selectors 1618 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* Number of tasks 1618 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2470870636403561E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.1475585955 0.494E-03 1.1094317143 0.1197721738 1.0086 +========== ================= =========== =============== =============== ================= + n_d = 2291 + Using pt2-matching weight in selection + # PT2 weight 0.8171141 1.223819 + # Total weight 0.8171141 1.247955 + +.. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.747321 s ] [ CPU TIME: 1230.931521 s ] <<<<< .. + +* Number of generators 1620 + +.. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.747616 s ] [ CPU TIME: 1230.953332 s ] <<<<< .. + +* Number of selectors 1620 +* Number of comb teeth 73 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8251981 1.211830 + # Total weight 0.8251981 1.235729 +* Correlation ratio 0.4688402270281375 + +Summary at N_det = 1620 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86533160 -153.79951011 +# Excit. (au) 0.00000000 0.06582149 +# Excit. (eV) 0.00000000 1.79109475 +# PT2 -0.33513594 0.00023743 -0.34803024 0.00034714 +# rPT2 -0.30129185 0.00021345 -0.31080761 0.00031001 +# +# E+PT2 -154.20046754 0.00023743 -154.14754034 0.00034714 +# E+rPT2 -154.16662345 0.00021345 -154.11031771 0.00031001 +# Excit. (au) 0.00000000 0.00033578 0.05292719 0.00042057 +# Excit. (eV) 0.00000000 0.00913699 1.44022284 0.01144425 +# ============ ============================= ============================= + + N_det = 1620 + N_states = 2 + N_sop = 402 + + * State 1 + < S^2 > = 1.371740667321804E-011 + E = -153.865331598559 + Variance = 1.09153825709129 + PT norm = 0.335156563798083 + PT2 = -0.335135936534938 + rPT2 = -0.301291846806513 + E+PT2 = -154.200467535094 +/- 2.374310544359515E-004 + E+rPT2 = -154.166623445366 +/- 2.134538051032551E-004 + + * State 2 + < S^2 > = 4.514214970649598E-011 + E = -153.799510105554 + Variance = 1.10946165377679 + PT norm = 0.346065014272313 + PT2 = -0.348030236566242 + rPT2 = -0.310807608408386 + E+PT2 = -154.147540342120 +/- 3.471372456859462E-004 + E+rPT2 = -154.110317713963 +/- 3.100101249409331E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.582149300535889E-002 1.79109475369190 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.292719297405479E-002 1.44022284112805 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.630573140348361E-002 1.53215759039914 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.194370319891 + Vee = 149.832557934911 + Vecp = 0.000000000000000E+000 + T = 154.046661179376 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.842086072043 + Vee = 149.658463107711 + Vecp = 0.000000000000000E+000 + T = 153.934293251733 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3554 -154.18857767 + -0.3923 -154.19001552 + -0.4217 -154.18738208 + -0.4374 -154.18979106 + -0.4507 -154.19038897 + -0.4671 -154.18802681 + -0.3279 -153.91045768 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3661 -154.12740090 0.06117677 1.66470532 + -0.4064 -154.13007507 0.05994045 1.63106326 + -0.4372 -154.13031360 0.05706848 1.55291298 + -0.4613 -154.13929068 0.05050038 1.37418582 + -0.4728 -154.14185460 0.04853438 1.32068820 + -0.4771 -154.14303906 0.04498775 1.22417949 + 0.0000 70.47825788 224.38871556 6105.93034100 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1008 +* Number of unique beta determinants 1008 + +.. >>>>> [ RES MEM : 1.170940 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.811203 s ] [ CPU TIME: 1235.423879 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3912 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8290473371744156E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8653708040 0.000026 0.296E-01 -153.7995961286 0.000062 0.303E-01 + 2 -153.9310083424 0.000011 0.213E-02 -153.8624004589 0.000010 0.348E-02 + 3 -153.9323444722 0.000004 0.197E-03 -153.8637217444 0.000003 0.273E-03 + 4 -153.9325325758 0.000001 0.721E-05 -153.8639542640 0.000001 0.121E-04 + 5 -153.9325426533 0.000000 0.325E-06 -153.8639686461 0.000000 0.695E-06 + 6 -153.9325431396 0.000000 0.106E-07 -153.8639695435 0.000000 0.264E-07 + 7 -153.9325431585 0.000000 0.512E-09 -153.8639695852 0.000000 0.141E-08 + 8 -153.9325431594 0.000000 0.210E-10 -153.8639695871 0.000000 0.583E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.859803 s ] [ CPU TIME: 1238.864809 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.860109 s ] [ CPU TIME: 1238.887145 s ] <<<<< .. + +* Energy of state 1 -153.9325431593651 +* S^2 of state 1 0.3475665440101131E-10 +* Energy of state 2 -153.8639695871344 +* S^2 of state 2 0.1033399137074793E-09 +* Saved determinants 3912 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8251981 1.211830 + # Total weight 0.8251981 1.228495 + +.. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.019501 s ] [ CPU TIME: 1246.920876 s ] <<<<< .. + +* Number of generators 3912 + +.. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.019808 s ] [ CPU TIME: 1246.943041 s ] <<<<< .. + +* Number of selectors 3912 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9325431593651 +* PT2 Energy denominator -153.8639695871344 + +.. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.027717 s ] [ CPU TIME: 1247.501994 s ] <<<<< .. + +* Number of generators 3910 + +.. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.027998 s ] [ CPU TIME: 1247.522389 s ] <<<<< .. + +* Number of selectors 3910 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 3910 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4989610500633716E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1914379570 0.332E-03 0.9294457970 0.0776748031 2.2535 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.529834 s ] [ CPU TIME: 1420.294201 s ] <<<<< .. + +* Number of generators 3910 + +.. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.530100 s ] [ CPU TIME: 1420.315014 s ] <<<<< .. + +* Number of selectors 3910 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* Number of tasks 3910 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4989616461098194E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1351006696 0.765E-03 0.9507275905 0.0837180738 2.1075 + 19 -154.1357967896 0.965E-04 0.9539466761 0.0838756119 3.2110 +========== ================= =========== =============== =============== ================= + n_d = 5532 + Using pt2-matching weight in selection + # PT2 weight 0.8251981 1.211830 + # Total weight 0.8251981 1.228495 + +.. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.015953 s ] [ CPU TIME: 1661.193834 s ] <<<<< .. + +* Number of generators 3912 + +.. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.016244 s ] [ CPU TIME: 1661.215383 s ] <<<<< .. + +* Number of selectors 3912 +* Number of comb teeth 91 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8085476 1.236786 + # Total weight 0.8085476 1.253794 +* Correlation ratio 0.5815958902180026 + +Summary at N_det = 3912 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.93254316 -153.86396959 +# Excit. (au) 0.00000000 0.06857357 +# Excit. (eV) 0.00000000 1.86598267 +# PT2 -0.25824577 0.00020361 -0.27183057 0.00009307 +# rPT2 -0.23967304 0.00018897 -0.25079483 0.00008586 +# +# E+PT2 -154.19078893 0.00020361 -154.13580015 0.00009307 +# E+rPT2 -154.17221620 0.00018897 -154.11476442 0.00008586 +# Excit. (au) 0.00000000 0.00028795 0.05498878 0.00022387 +# Excit. (eV) 0.00000000 0.00783563 1.49632142 0.00609195 +# ============ ============================= ============================= + + N_det = 3912 + N_states = 2 + N_sop = 891 + + * State 1 + < S^2 > = 3.475665440101131E-011 + E = -153.932543159365 + Variance = 0.927297244427192 + PT norm = 0.278373757708444 + PT2 = -0.258245770658600 + rPT2 = -0.239673039694537 + E+PT2 = -154.190788930024 +/- 2.036143406753546E-004 + E+rPT2 = -154.172216199060 +/- 1.889706376627395E-004 + + * State 2 + < S^2 > = 1.033399137074793E-010 + E = -153.863969587134 + Variance = 0.953959642649615 + PT norm = 0.289614023300896 + PT2 = -0.271830566005740 + rPT2 = -0.250794828151997 + E+PT2 = -154.135800153140 +/- 9.306540792324720E-005 + E+rPT2 = -154.114764415286 +/- 8.586349699361416E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.857357223066174E-002 1.86598267307992 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.498877688352216E-002 1.49632141859791 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.745178377318894E-002 1.56334327600291 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.204467014300 + Vee = 149.741825314805 + Vecp = 0.000000000000000E+000 + T = 154.080278933085 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.885259923422 + Vee = 149.596161240480 + Vecp = 0.000000000000000E+000 + T = 153.975309488763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3013 -154.19396982 + -0.3554 -154.19185054 + -0.3923 -154.19171076 + -0.4217 -154.19011424 + -0.4374 -154.19105347 + -0.4507 -154.19126372 + -0.4671 -154.18989319 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3108 -154.13334729 0.06062254 1.64962388 + -0.3661 -154.13090197 0.06094857 1.65849564 + -0.4064 -154.13125846 0.06045230 1.64499149 + -0.4372 -154.13116189 0.05895235 1.60417585 + -0.4613 -154.13591840 0.05513507 1.50030222 + -0.4728 -154.13768500 0.05357871 1.45795159 + -0.4771 -154.13862641 0.05126678 1.39504067 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2131 +* Number of unique beta determinants 2131 + +.. >>>>> [ RES MEM : 1.238811 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.086880 s ] [ CPU TIME: 1666.205270 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 9450 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1895250380039215E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9325452644 0.000001 0.242E-01 -153.8640000021 0.000018 0.258E-01 + 2 -153.9984752086 0.000003 0.160E-02 -153.9303468971 0.000004 0.224E-02 + 3 -153.9996131241 0.000001 0.136E-03 -153.9314786047 0.000001 0.188E-03 + 4 -153.9997580809 0.000000 0.657E-05 -153.9316501035 0.000000 0.806E-05 + 5 -153.9997673313 0.000000 0.442E-06 -153.9316600838 0.000000 0.919E-06 + 6 -153.9997680527 0.000000 0.161E-07 -153.9316612423 0.000000 0.503E-07 + 7 -153.9997680883 0.000000 0.550E-09 -153.9316613299 0.000000 0.205E-08 + 8 -153.9997680896 0.000000 0.210E-10 -153.9316613337 0.000000 0.114E-09 + 9 -153.9997680896 -0.000000 0.923E-12 -153.9316613339 0.000000 0.623E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.249905 GB ] [ VIRT MEM : 8.286839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.222438 s ] [ CPU TIME: 1675.871477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.247101 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.223197 s ] [ CPU TIME: 1675.926609 s ] <<<<< .. + +* Energy of state 1 -153.9997680896417 +* S^2 of state 1 -0.4527077679972587E-11 +* Energy of state 2 -153.9316613339313 +* S^2 of state 2 0.7805713351887900E-11 +* Saved determinants 9450 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8085476 1.236786 + # Total weight 0.8085476 1.254838 + +.. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.554381 s ] [ CPU TIME: 1691.303667 s ] <<<<< .. + +* Number of generators 9442 + +.. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.554702 s ] [ CPU TIME: 1691.325894 s ] <<<<< .. + +* Number of selectors 9442 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9997680896417 +* PT2 Energy denominator -153.9316613339313 + +.. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.565372 s ] [ CPU TIME: 1692.049184 s ] <<<<< .. + +* Number of generators 9435 + +.. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.565691 s ] [ CPU TIME: 1692.071207 s ] <<<<< .. + +* Number of selectors 9435 +* Number of comb teeth 97 +* pt2_n_tasks_max 1 +* Number of tasks 9435 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1107530908659101 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1881404005 0.462E-03 0.7484730094 0.0509994190 4.3784 + 22 -154.1876254760 0.173E-03 0.7452535033 0.0509177138 5.5435 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.457667 s ] [ CPU TIME: 2099.355205 s ] <<<<< .. + +* Number of generators 9439 + +.. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.457972 s ] [ CPU TIME: 2099.377835 s ] <<<<< .. + +* Number of selectors 9439 +* Number of comb teeth 98 +* pt2_n_tasks_max 1 +* Number of tasks 9439 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1107533184066415 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1294974421 0.112E-02 0.7664568620 0.0551298672 4.5040 + 22 -154.1299517735 0.145E-03 0.7686736687 0.0552103505 5.5187 +========== ================= =========== =============== =============== ================= + n_d = 13364 + Using pt2-matching weight in selection + # PT2 weight 0.8085476 1.236786 + # Total weight 0.8085476 1.254838 + +.. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.391795 s ] [ CPU TIME: 2511.294686 s ] <<<<< .. + +* Number of generators 9442 + +.. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.392094 s ] [ CPU TIME: 2511.316970 s ] <<<<< .. + +* Number of selectors 9442 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7764459 1.287920 + # Total weight 0.7764459 1.306719 +* Correlation ratio 0.6913276422058122 + +Summary at N_det = 9450 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.99976809 -153.93166133 +# Excit. (au) 0.00000000 0.06810676 +# Excit. (eV) 0.00000000 1.85327994 +# PT2 -0.18786816 0.00016876 -0.19832295 0.00012932 +# rPT2 -0.17876589 0.00016058 -0.18794656 0.00012256 +# +# E+PT2 -154.18763625 0.00016876 -154.12998428 0.00012932 +# E+rPT2 -154.17853398 0.00016058 -154.11960790 0.00012256 +# Excit. (au) 0.00000000 0.00023866 0.05765197 0.00021261 +# Excit. (eV) 0.00000000 0.00649423 1.56879049 0.00578546 +# ============ ============================= ============================= + + N_det = 9450 + N_states = 2 + N_sop = 2003 + + * State 1 + < S^2 > = -4.527077679972587E-012 + E = -153.999768089642 + Variance = 0.745344840430476 + PT norm = 0.225648544945478 + PT2 = -0.187868157397325 + rPT2 = -0.178765887196529 + E+PT2 = -154.187636247039 +/- 1.687570970372270E-004 + E+rPT2 = -154.178533976838 +/- 1.605807636084270E-004 + + * State 2 + < S^2 > = 7.805713351887900E-012 + E = -153.931661333931 + Variance = 0.769031971510553 + PT norm = 0.234966437345524 + PT2 = -0.198322947809756 + rPT2 = -0.187946563388149 + E+PT2 = -154.129984281741 +/- 1.293244179925688E-004 + E+rPT2 = -154.119607897319 +/- 1.225580811111772E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.810675571045977E-002 1.85327994358999 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.765196529802877E-002 1.56879049487559 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.892607951884088E-002 1.60346092230443 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.227704263259 + Vee = 149.658340049020 + Vecp = 0.000000000000000E+000 + T = 154.119776517553 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.932280644265 + Vee = 149.525808146345 + Vecp = 0.000000000000000E+000 + T = 154.024991556944 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2397 -154.19707701 + -0.3013 -154.19577611 + -0.3554 -154.19421336 + -0.3923 -154.19370580 + -0.4217 -154.19254251 + -0.4374 -154.19286953 + -0.4507 -154.19286972 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2508 -154.13409224 0.06298477 1.71390347 + -0.3108 -154.13379200 0.06198411 1.68667423 + -0.3661 -154.13247077 0.06174258 1.68010195 + -0.4064 -154.13235473 0.06135106 1.66944813 + -0.4372 -154.13214543 0.06039708 1.64348885 + -0.4613 -154.13482674 0.05804279 1.57942547 + -0.4728 -154.13597433 0.05689539 1.54820306 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4414 +* Number of unique beta determinants 4414 + +.. >>>>> [ RES MEM : 1.294720 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.487417 s ] [ CPU TIME: 2518.003112 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 22816 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4342287406325340E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9997863524 0.000010 0.180E-01 -153.9316708140 0.000005 0.195E-01 + 2 -154.0571631047 0.000003 0.923E-03 -153.9901924426 0.000002 0.101E-02 + 3 -154.0582577768 0.000000 0.135E-03 -153.9912669074 0.000000 0.212E-03 + 4 -154.0583811536 0.000000 0.662E-05 -153.9914029786 0.000000 0.744E-05 + 5 -154.0583909216 0.000000 0.369E-06 -153.9914140882 0.000000 0.771E-06 + 6 -154.0583916389 0.000000 0.155E-07 -153.9914150837 0.000000 0.453E-07 + 7 -154.0583916769 0.000000 0.754E-09 -153.9914151675 0.000000 0.234E-08 + 8 -154.0583916788 0.000000 0.396E-10 -153.9914151726 0.000000 0.152E-09 + 9 -154.0583916789 0.000000 0.211E-11 -153.9914151729 0.000000 0.952E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.323200 GB ] [ VIRT MEM : 8.333252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.875876 s ] [ CPU TIME: 2545.860212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.313171 GB ] [ VIRT MEM : 8.317886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.877736 s ] [ CPU TIME: 2545.994575 s ] <<<<< .. + +* Energy of state 1 -154.0583916788848 +* S^2 of state 1 0.1368504886300597E-11 +* Energy of state 2 -153.9914151729121 +* S^2 of state 2 0.5210721774301781E-11 +* Saved determinants 22816 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7764459 1.287920 + # Total weight 0.7764459 1.308543 + +.. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.506312 s ] [ CPU TIME: 2576.700253 s ] <<<<< .. + +* Number of generators 22800 + +.. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.506674 s ] [ CPU TIME: 2576.726489 s ] <<<<< .. + +* Number of selectors 22800 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0583916788848 +* PT2 Energy denominator -153.9914151729121 + +.. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.523198 s ] [ CPU TIME: 2577.895880 s ] <<<<< .. + +* Number of generators 22759 + +.. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.523542 s ] [ CPU TIME: 2577.920205 s ] <<<<< .. + +* Number of selectors 22759 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23457 +* Number of fragmented tasks 349 +* Number of threads for PT2 72 +* Memory (Gb) 0.2577069026604295 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1882931345 0.116E-02 0.5682657100 0.0319941090 3.3722 + 7 -154.1884214702 0.527E-03 0.5662092070 0.0321487127 4.5141 + 9 -154.1880782241 0.508E-03 0.5644323527 0.0320788773 5.5595 + 17 -154.1882489413 0.215E-03 0.5656115998 0.0320980045 6.5857 + 18 -154.1881716134 0.217E-03 0.5652406116 0.0320818719 7.8757 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.628163 s ] [ CPU TIME: 3147.027807 s ] <<<<< .. + +* Number of generators 22775 + +.. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.628507 s ] [ CPU TIME: 3147.052676 s ] <<<<< .. + +* Number of selectors 22775 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23457 +* Number of fragmented tasks 341 +* Number of threads for PT2 72 +* Memory (Gb) 0.2577076936140656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1298250680 0.536E-03 0.5892038288 0.0350280842 3.3911 + 7 -154.1295646014 0.369E-03 0.5893662725 0.0349097262 4.4949 + 12 -154.1298903628 0.265E-03 0.5911931795 0.0349734954 5.8839 +========== ================= =========== =============== =============== ================= + n_d = 32266 + Using pt2-matching weight in selection + # PT2 weight 0.7764459 1.287920 + # Total weight 0.7764459 1.308543 + +.. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.031150 s ] [ CPU TIME: 3669.289818 s ] <<<<< .. + +* Number of generators 22800 + +.. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.031484 s ] [ CPU TIME: 3669.314158 s ] <<<<< .. + +* Number of selectors 22800 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 0.7295666 1.370677 + # Total weight 0.7295666 1.392626 +* Correlation ratio 0.7848028928664528 + +Summary at N_det = 22816 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.05839168 -153.99141517 +# Excit. (au) 0.00000000 0.06697651 +# Excit. (eV) 0.00000000 1.82252427 +# PT2 -0.12990141 0.00023921 -0.13863617 0.00025906 +# rPT2 -0.12586082 0.00023177 -0.13394472 0.00025029 +# +# E+PT2 -154.18829309 0.00023921 -154.13005134 0.00025906 +# E+rPT2 -154.18425250 0.00023177 -154.12535989 0.00025029 +# Excit. (au) 0.00000000 0.00033830 0.05824175 0.00035261 +# Excit. (eV) 0.00000000 0.00920553 1.58483947 0.00959498 +# ============ ============================= ============================= + + N_det = 22816 + N_states = 2 + N_sop = 4634 + + * State 1 + < S^2 > = 1.368504886300597E-012 + E = -154.058391678885 + Variance = 0.565880835237541 + PT norm = 0.179174882748960 + PT2 = -0.129901413778234 + rPT2 = -0.125860823389228 + E+PT2 = -154.188293092663 +/- 2.392120476194707E-004 + E+rPT2 = -154.184252502274 +/- 2.317713441472529E-004 + + * State 2 + < S^2 > = 5.210721774301781E-012 + E = -153.991415172912 + Variance = 0.591486091495356 + PT norm = 0.187150327602780 + PT2 = -0.138636165761226 + rPT2 = -0.133944719140554 + E+PT2 = -154.130051338673 +/- 2.590571512271040E-004 + E+rPT2 = -154.125359892053 +/- 2.502906595255186E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.697650597274674E-002 1.82252426967335 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.824175398975481E-002 1.58483946890070 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.889261022142023E-002 1.60255017597702 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.213042638900 + Vee = 149.562407603725 + Vecp = 0.000000000000000E+000 + T = 154.142423749245 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.961497119652 + Vee = 149.453560007673 + Vecp = 0.000000000000000E+000 + T = 154.066702332022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1788 -154.19785684 + -0.2397 -154.19751263 + -0.3013 -154.19669674 + -0.3554 -154.19559997 + -0.3923 -154.19509364 + -0.4217 -154.19422361 + -0.4374 -154.19430982 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1879 -154.13962698 0.05822985 1.58451567 + -0.2508 -154.13714993 0.06036270 1.64255336 + -0.3108 -154.13606594 0.06063080 1.64984864 + -0.3661 -154.13480412 0.06079586 1.65434021 + -0.4064 -154.13437693 0.06071671 1.65218639 + -0.4372 -154.13402075 0.06020286 1.63820401 + -0.4613 -154.13557330 0.05873652 1.59830274 + =========== =================== =================== =================== + +* Number of unique alpha determinants 9865 +* Number of unique beta determinants 9865 + +.. >>>>> [ RES MEM : 1.685841 GB ] [ VIRT MEM : 8.636818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.262715 s ] [ CPU TIME: 3685.586757 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 55083 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1023185774683952 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0583927598 0.000001 0.104E-01 -153.9913410457 0.000029 0.114E-01 + 2 -154.0937876356 0.000002 0.449E-03 -154.0286909317 0.000002 0.712E-03 + 3 -154.0946854384 0.000002 0.501E-04 -154.0298782791 0.000000 0.128E-03 + 4 -154.0947651839 0.000000 0.573E-05 -154.0300680097 0.000000 0.294E-04 + 5 -154.0947733214 0.000000 0.906E-06 -154.0301165425 0.000000 0.353E-05 + 6 -154.0947743091 0.000000 0.509E-07 -154.0301227280 0.000000 0.246E-06 + 7 -154.0947744101 0.000000 0.331E-08 -154.0301232762 0.000000 0.207E-07 + 8 -154.0947744178 0.000000 0.290E-09 -154.0301233221 0.000000 0.165E-08 + 9 -154.0947744185 0.000000 0.261E-10 -154.0301233262 0.000000 0.156E-09 + 10 -154.0947744186 0.000000 0.194E-11 -154.0301233266 0.000000 0.154E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.752392 GB ] [ VIRT MEM : 8.703434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.989368 s ] [ CPU TIME: 3807.940929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.725353 GB ] [ VIRT MEM : 8.665829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.993244 s ] [ CPU TIME: 3808.219843 s ] <<<<< .. + +* Energy of state 1 -154.0947744185789 +* S^2 of state 1 0.4199376716643885E-11 +* Energy of state 2 -154.0301233265666 +* S^2 of state 2 0.1968310116469085E-11 +* Saved determinants 55083 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7295666 1.370677 + # Total weight 0.7295666 1.407498 + +.. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.092836 s ] [ CPU TIME: 3853.920281 s ] <<<<< .. + +* Number of generators 54976 + +.. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.093249 s ] [ CPU TIME: 3853.950881 s ] <<<<< .. + +* Number of selectors 54976 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.0947744185789 +* PT2 Energy denominator -154.0301233265666 + +.. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.125861 s ] [ CPU TIME: 3856.291624 s ] <<<<< .. + +* Number of generators 54833 + +.. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.126259 s ] [ CPU TIME: 3856.321117 s ] <<<<< .. + +* Number of selectors 54833 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 61890 +* Number of fragmented tasks 5481 +* Number of threads for PT2 72 +* Memory (Gb) 0.6123948913440108 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1893885828 0.124E-03 0.4442820932 0.0216028705 4.3975 + 5 -154.1893997806 0.181E-03 0.4446115513 0.0216109495 6.0450 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.402243 s ] [ CPU TIME: 4295.671552 s ] <<<<< .. + +* Number of generators 54838 + +.. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.402668 s ] [ CPU TIME: 4295.702285 s ] <<<<< .. + +* Number of selectors 54838 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 62200 +* Number of fragmented tasks 5770 +* Number of threads for PT2 72 +* Memory (Gb) 0.6123951385170221 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1322413450 0.128E-02 0.4707607591 0.0237766926 4.5555 + 5 -154.1320265814 0.759E-03 0.4709202630 0.0236761129 5.9559 + 7 -154.1322942091 0.620E-03 0.4722079831 0.0237412680 8.6666 + 12 -154.1320297349 0.568E-03 0.4714049826 0.0236679574 9.8779 + 14 -154.1319763865 0.492E-03 0.4711605528 0.0236555923 10.9616 + 19 -154.1319316633 0.406E-03 0.4702481664 0.0236756338 12.4005 + 23 -154.1320798825 0.309E-03 0.4706792371 0.0237216983 13.5857 + 24 -154.1320992411 0.296E-03 0.4707091594 0.0237281392 15.5396 + 29 -154.1319973465 0.274E-03 0.4705092187 0.0236961064 17.2205 + 34 -154.1318819164 0.235E-03 0.4696582909 0.0236826909 18.7498 + 41 -154.1319454752 0.192E-03 0.4702293017 0.0236862994 20.2445 + 45 -154.1319603637 0.187E-03 0.4702748112 0.0236892076 21.6947 +========== ================= =========== =============== =============== ================= + n_d = 77899 + Using pt2-matching weight in selection + # PT2 weight 0.7295666 1.370677 + # Total weight 0.7295666 1.407498 + +.. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.022796 s ] [ CPU TIME: 5898.701890 s ] <<<<< .. + +* Number of generators 54976 + +.. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.023209 s ] [ CPU TIME: 5898.731947 s ] <<<<< .. + +* Number of selectors 54976 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 0.6942794 1.440342 + # Total weight 0.6942794 1.479036 +* Correlation ratio 0.8424790399322912 + +Summary at N_det = 55083 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09477442 -154.03012333 +# Excit. (au) 0.00000000 0.06465109 +# Excit. (eV) 0.00000000 1.75924651 +# PT2 -0.09462536 0.00018063 -0.10170787 0.00016910 +# rPT2 -0.09262368 0.00017681 -0.09935641 0.00016519 +# +# E+PT2 -154.18939978 0.00018063 -154.13183119 0.00016910 +# E+rPT2 -154.18739809 0.00017681 -154.12947974 0.00016519 +# Excit. (au) 0.00000000 0.00025545 0.05756859 0.00024744 +# Excit. (eV) 0.00000000 0.00695127 1.56652167 0.00673308 +# ============ ============================= ============================= + + N_det = 55083 + N_states = 2 + N_sop = 10101 + + * State 1 + < S^2 > = 4.199376716643885E-012 + E = -154.094774418579 + Variance = 0.444611551281231 + PT norm = 0.147006630906946 + PT2 = -9.462536197399586E-002 + rPT2 = -9.262367637844170E-002 + E+PT2 = -154.189399780553 +/- 1.806335212981162E-004 + E+rPT2 = -154.187398094957 +/- 1.768124366532191E-004 + + * State 2 + < S^2 > = 1.968310116469085E-012 + E = -154.030123326567 + Variance = 0.469536710011509 + PT norm = 0.153840489777247 + PT2 = -0.101707866573917 + rPT2 = -9.935640875175530E-002 + E+PT2 = -154.131831193140 +/- 1.691038235461366E-004 + E+rPT2 = -154.129479735318 +/- 1.651941897879057E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.465109201226937E-002 1.75924650803956 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.756858741234809E-002 1.56652166615721 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.791835963896119E-002 1.57603945694970 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.224954274835 + Vee = 149.510140134015 + Vecp = 0.000000000000000E+000 + T = 154.170220115197 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.987044637966 + Vee = 149.400607426806 + Vecp = 0.000000000000000E+000 + T = 154.106494277549 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1259 -154.19616408 + -0.1788 -154.19708382 + -0.2397 -154.19715485 + -0.3013 -154.19672117 + -0.3554 -154.19598324 + -0.3923 -154.19559026 + -0.4217 -154.19494034 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1339 -154.14131416 0.05484992 1.49254289 + -0.1879 -154.14040223 0.05668158 1.54238503 + -0.2508 -154.13862014 0.05853470 1.59281098 + -0.3108 -154.13756025 0.05916091 1.60985107 + -0.3661 -154.13644678 0.05953646 1.62007016 + -0.4064 -154.13594807 0.05964220 1.62294751 + -0.4372 -154.13555579 0.05938455 1.61593654 + =========== =================== =================== =================== + +* Number of unique beta determinants 22071 +* Number of unique alpha determinants 22071 + +.. >>>>> [ RES MEM : 2.465076 GB ] [ VIRT MEM : 9.269772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.852954 s ] [ CPU TIME: 5957.941565 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 132973 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2416749745607376 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0947750024 0.000000 0.453E-02 -154.0301178574 0.000002 0.558E-02 + 2 -154.1102745034 0.000001 0.365E-03 -154.0489893572 0.000001 0.865E-03 + 3 -154.1107970252 0.000002 0.756E-04 -154.0498658137 0.000000 0.231E-03 + 4 -154.1108873580 0.000001 0.754E-05 -154.0501554558 0.000000 0.594E-04 + 5 -154.1109017445 0.000000 0.521E-06 -154.0502649572 0.000000 0.538E-05 + 6 -154.1109030352 0.000000 0.707E-07 -154.0502773710 0.000000 0.712E-06 + 7 -154.1109032123 0.000000 0.128E-07 -154.0502787966 0.000000 0.104E-06 + 8 -154.1109032442 0.000000 0.220E-08 -154.0502790118 0.000000 0.151E-07 + 9 -154.1109032500 0.000000 0.324E-09 -154.0502790471 0.000000 0.243E-08 + 10 -154.1109032508 0.000000 0.440E-10 -154.0502790530 0.000000 0.412E-09 + 11 -154.1109032509 0.000000 0.523E-11 -154.0502790539 0.000000 0.625E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.625729 GB ] [ VIRT MEM : 9.449162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.110604 s ] [ CPU TIME: 6404.147561 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.554455 GB ] [ VIRT MEM : 9.359798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.119963 s ] [ CPU TIME: 6404.822477 s ] <<<<< .. + +* Energy of state 1 -154.1109032509282 +* S^2 of state 1 0.1385614534592444E-10 +* Energy of state 2 -154.0502790539064 +* S^2 of state 2 0.3987940098683030E-11 +* Saved determinants 132973 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6942794 1.440342 + # Total weight 0.6942794 1.500689 + +.. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.318338 s ] [ CPU TIME: 6464.562151 s ] <<<<< .. + +* Number of generators 132499 + +.. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.318958 s ] [ CPU TIME: 6464.606454 s ] <<<<< .. + +* Number of selectors 132499 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* PT2 Energy denominator -154.1109032509282 +* PT2 Energy denominator -154.0502790539064 + +.. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.407868 s ] [ CPU TIME: 6470.902660 s ] <<<<< .. + +* Number of generators 131669 + +.. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.408447 s ] [ CPU TIME: 6470.944414 s ] <<<<< .. + +* Number of selectors 131669 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 148743 +* Number of fragmented tasks 6315 +* Number of threads for PT2 72 +* Memory (Gb) 1.468583627156913 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1925491598 0.144E-02 0.4042613984 0.0175850532 9.4465 + 4 -154.1920485106 0.105E-02 0.4004177818 0.0175223996 10.7415 + 5 -154.1921261998 0.807E-03 0.4007407133 0.0175431228 14.0064 + 9 -154.1914998610 0.691E-03 0.3966764934 0.0174361890 15.9324 + 12 -154.1912017969 0.606E-03 0.3946981978 0.0173917286 17.4014 + 14 -154.1911805712 0.546E-03 0.3945331294 0.0173874776 18.7454 + 15 -154.1911828698 0.480E-03 0.3941590900 0.0174037552 20.2084 + 18 -154.1911751849 0.444E-03 0.3944515299 0.0173935725 23.1454 + 24 -154.1912728394 0.349E-03 0.3954849798 0.0173967853 24.3424 + 25 -154.1913161649 0.337E-03 0.3957628996 0.0174036803 25.5974 + 27 -154.1912173845 0.320E-03 0.3952246705 0.0173860466 28.6547 + 32 -154.1912905232 0.287E-03 0.3958141605 0.0173950520 29.9144 + 34 -154.1912321988 0.263E-03 0.3956235147 0.0173815619 31.9154 + 41 -154.1914067178 0.255E-03 0.3964875324 0.0174160350 33.4043 + 42 -154.1914129116 0.249E-03 0.3965252273 0.0174173425 34.4361 + 47 -154.1913091144 0.223E-03 0.3958666545 0.0174014373 36.8094 + 50 -154.1913099250 0.210E-03 0.3958551349 0.0174022461 37.9594 + 53 -154.1913191546 0.205E-03 0.3958577153 0.0174048856 38.9823 + 56 -154.1913905713 0.204E-03 0.3963254850 0.0174157543 40.0904 + 62 -154.1913596374 0.183E-03 0.3960934430 0.0174127704 41.5024 + 71 -154.1913591146 0.152E-03 0.3961300521 0.0174113591 43.1274 + 74 -154.1913847010 0.149E-03 0.3962995313 0.0174151240 44.5489 + 77 -154.1913612003 0.137E-03 0.3962202003 0.0174094892 45.7944 + 81 -154.1913636481 0.128E-03 0.3962516562 0.0174092298 47.5868 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.540265 s ] [ CPU TIME: 9879.683829 s ] <<<<< .. + +* Number of generators 131848 + +.. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.540875 s ] [ CPU TIME: 9879.727498 s ] <<<<< .. + +* Number of selectors 131848 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 150960 +* Number of fragmented tasks 7180 +* Number of threads for PT2 72 +* Memory (Gb) 1.468592475950718 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1334190971 0.203E-02 0.4047873400 0.0182336491 10.0075 + 4 -154.1335750244 0.133E-02 0.4052834623 0.0182790535 11.7321 + 6 -154.1336827992 0.881E-03 0.4063816489 0.0182632960 13.1085 + 7 -154.1335930950 0.743E-03 0.4062542340 0.0182340622 14.2385 + 8 -154.1335604192 0.672E-03 0.4064654425 0.0182059514 15.9880 + 9 -154.1332126056 0.690E-03 0.4040348196 0.0181630012 16.9918 + 14 -154.1330828471 0.447E-03 0.4035004949 0.0181300264 19.5885 + 15 -154.1333453003 0.488E-03 0.4052883770 0.0181646568 22.8304 + 24 -154.1332857380 0.394E-03 0.4054339302 0.0181313532 24.4780 + 27 -154.1331971665 0.355E-03 0.4049341350 0.0181155678 26.7457 + 28 -154.1332935151 0.347E-03 0.4054346444 0.0181339128 29.6895 + 33 -154.1333812612 0.306E-03 0.4057248595 0.0181595089 31.7265 + 39 -154.1334512411 0.278E-03 0.4063460375 0.0181660945 34.7465 + 42 -154.1333949435 0.260E-03 0.4059872685 0.0181584402 36.3475 + 47 -154.1333989327 0.236E-03 0.4058605034 0.0181624680 38.1645 + 53 -154.1335041057 0.220E-03 0.4065000861 0.0181783049 39.4835 + 58 -154.1334464236 0.217E-03 0.4060073423 0.0181742348 40.5546 + 61 -154.1334813723 0.212E-03 0.4061627259 0.0181820922 42.9743 + 71 -154.1334132514 0.186E-03 0.4057861516 0.0181694889 44.3502 + 74 -154.1333779535 0.179E-03 0.4055172247 0.0181654260 45.8296 + 80 -154.1334642350 0.167E-03 0.4060707379 0.0181790227 47.3355 + 86 -154.1335765467 0.159E-03 0.4066808984 0.0182005678 48.9925 + 92 -154.1335894169 0.145E-03 0.4067723130 0.0182021365 50.2066 + 97 -154.1335666490 0.135E-03 0.4065889967 0.0181995452 51.3761 + 104 -154.1335676026 0.129E-03 0.4065560309 0.0182008570 53.7083 +========== ================= =========== =============== =============== ================= + n_d = 188052 + Using pt2-matching weight in selection + # PT2 weight 0.6942794 1.440342 + # Total weight 0.6942794 1.500689 + +.. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.861799 s ] [ CPU TIME: 13734.846366 s ] <<<<< .. + +* Number of generators 132499 + +.. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.862339 s ] [ CPU TIME: 13734.885744 s ] <<<<< .. + +* Number of selectors 132499 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 + Using pt2-matching weight in selection + # PT2 weight 0.7186932 1.391414 + # Total weight 0.7186932 1.449711 +* Correlation ratio 0.8660967770684799 + +Summary at N_det = 132973 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11090325 -154.05027905 +# Excit. (au) 0.00000000 0.06062420 +# Excit. (eV) 0.00000000 1.64966907 +# PT2 -0.08045953 0.00012667 -0.08320503 0.00013464 +# rPT2 -0.07908278 0.00012450 -0.08171913 0.00013223 +# +# E+PT2 -154.19136278 0.00012667 -154.13348408 0.00013464 +# E+rPT2 -154.18998603 0.00012450 -154.13199819 0.00013223 +# Excit. (au) 0.00000000 0.00017914 0.05787870 0.00018486 +# Excit. (eV) 0.00000000 0.00487452 1.57496027 0.00503019 +# ============ ============================= ============================= + + N_det = 132973 + N_states = 2 + N_sop = 20421 + + * State 1 + < S^2 > = 1.385614534592444E-011 + E = -154.110903250928 + Variance = 0.396226956185468 + PT norm = 0.131943345596544 + PT2 = -8.045953252466495E-002 + rPT2 = -7.908277679034753E-002 + E+PT2 = -154.191362783453 +/- 1.266676892302306E-004 + E+rPT2 = -154.189986027719 +/- 1.245002584482161E-004 + + * State 2 + < S^2 > = 3.987940098683030E-012 + E = -154.050279053906 + Variance = 0.406154496410950 + PT norm = 0.134844274151605 + PT2 = -8.320502933585279E-002 + rPT2 = -8.171913213193420E-002 + E+PT2 = -154.133484083242 +/- 1.346368865697748E-004 + E+rPT2 = -154.131998186038 +/- 1.322325057902090E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.062419702180932E-002 1.64966907122126 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.787870021062148E-002 1.57496026851458 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.798784168024440E-002 1.57793016033450 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.214222144231 + Vee = 149.470689396062 + Vecp = 0.000000000000000E+000 + T = 154.182809890196 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.008531278015 + Vee = 149.367472310428 + Vecp = 0.000000000000000E+000 + T = 154.140960306637 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0926 -154.20510030 + -0.1259 -154.19884802 + -0.1788 -154.19822205 + -0.2397 -154.19791671 + -0.3013 -154.19742196 + -0.3554 -154.19674967 + -0.3923 -154.19636887 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0994 -154.14366697 0.06143333 1.67168678 + -0.1339 -154.14217688 0.05667113 1.54210069 + -0.1879 -154.14113078 0.05709127 1.55353310 + -0.2508 -154.13960003 0.05831669 1.58687849 + -0.3108 -154.13860297 0.05881899 1.60054694 + -0.3661 -154.13760223 0.05914743 1.60948431 + -0.4064 -154.13709910 0.05926977 1.61281328 + =========== =================== =================== =================== + +* Number of unique beta determinants 46805 +* Number of unique alpha determinants 46805 + +.. >>>>> [ RES MEM : 2.699203 GB ] [ VIRT MEM : 9.188118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.754154 s ] [ CPU TIME: 13870.358504 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 320523 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5634724870324135 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1107843089 0.000084 0.257E-02 -154.0501597582 0.000053 0.299E-02 + 2 -154.1196931548 0.000007 0.271E-03 -154.0607274461 0.000003 0.439E-03 + 3 -154.1199686294 0.000002 0.423E-04 -154.0610816888 0.000001 0.760E-04 + 4 -154.1200297060 0.000001 0.344E-05 -154.0611901294 0.000000 0.128E-04 + 5 -154.1200384016 0.000000 0.338E-06 -154.0612210751 0.000000 0.241E-05 + 6 -154.1200392426 0.000000 0.394E-07 -154.0612262840 0.000000 0.397E-06 + 7 -154.1200393458 0.000000 0.691E-08 -154.0612270346 0.000000 0.513E-07 + 8 -154.1200393621 0.000000 0.145E-08 -154.0612271424 0.000000 0.710E-08 + 9 -154.1200393656 0.000000 0.317E-09 -154.0612271605 0.000000 0.174E-08 + 10 -154.1200393665 0.000000 0.563E-10 -154.0612271644 0.000000 0.322E-09 + 11 -154.1200393666 0.000000 0.750E-11 -154.0612271652 0.000000 0.531E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.155399 GB ] [ VIRT MEM : 9.690113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.755326 s ] [ CPU TIME: 15106.059071 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.840328 GB ] [ VIRT MEM : 9.331215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.835172 s ] [ CPU TIME: 15111.794319 s ] <<<<< .. + +* Energy of state 1 -154.1200393666070 +* S^2 of state 1 0.8153628930441003E-11 +* Energy of state 2 -154.0612271652188 +* S^2 of state 2 0.5630354338343360E-11 +* Saved determinants 320523 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7186932 1.391414 + # Total weight 0.7186932 1.460661 + +.. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.809364 s ] [ CPU TIME: 15202.546579 s ] <<<<< .. + +* Number of generators 318639 + +.. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.810426 s ] [ CPU TIME: 15202.623313 s ] <<<<< .. + +* Number of selectors 318639 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* PT2 Energy denominator -154.1200393666070 +* PT2 Energy denominator -154.0612271652188 + +.. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.050693 s ] [ CPU TIME: 15219.879137 s ] <<<<< .. + +* Number of generators 316038 + +.. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.051712 s ] [ CPU TIME: 15219.952854 s ] <<<<< .. + +* Number of selectors 316038 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 353913 +* Number of fragmented tasks 6735 +* Number of threads for PT2 72 +* Memory (Gb) 3.530105472579598 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1923696647 0.913E-03 0.3674207499 0.0150895110 19.1779 + 4 -154.1922003832 0.628E-03 0.3661533629 0.0150661298 24.0341 + 6 -154.1919350013 0.435E-03 0.3654306129 0.0149900639 25.7753 + 8 -154.1913124676 0.553E-03 0.3623670075 0.0148610849 30.9429 + 9 -154.1916437204 0.590E-03 0.3646239465 0.0149093115 32.4012 + 12 -154.1919198470 0.574E-03 0.3667971757 0.0149446074 33.8619 + 14 -154.1917496989 0.507E-03 0.3657319260 0.0149195347 36.9509 + 15 -154.1919008614 0.496E-03 0.3664711790 0.0149517366 38.7629 + 18 -154.1921102217 0.438E-03 0.3676834200 0.0149871663 41.2599 + 20 -154.1921355584 0.388E-03 0.3678169152 0.0149903322 44.3015 + 24 -154.1922198906 0.351E-03 0.3683402088 0.0149986839 45.5169 + 27 -154.1921515316 0.323E-03 0.3679472460 0.0149848537 48.1909 + 28 -154.1921167155 0.305E-03 0.3675075654 0.0149875447 50.9020 + 30 -154.1921768880 0.292E-03 0.3676351312 0.0150061907 53.4741 + 34 -154.1921868477 0.257E-03 0.3675967404 0.0150123588 60.8289 + 41 -154.1921367662 0.244E-03 0.3671924077 0.0150072716 63.3799 + 43 -154.1921772817 0.240E-03 0.3674309167 0.0150144600 65.2643 + 47 -154.1921945621 0.226E-03 0.3675940627 0.0150145518 68.6860 + 53 -154.1921336837 0.219E-03 0.3673144518 0.0150027649 71.6911 + 55 -154.1920627547 0.217E-03 0.3669396219 0.0149886338 74.8590 + 62 -154.1919975785 0.222E-03 0.3665544344 0.0149771161 76.0030 + 71 -154.1921142618 0.196E-03 0.3670853159 0.0150014809 77.6612 + 75 -154.1921615454 0.184E-03 0.3673987524 0.0150077833 79.7899 + 80 -154.1922464329 0.175E-03 0.3678923434 0.0150219955 83.0839 + 82 -154.1923012193 0.165E-03 0.3682510706 0.0150303224 85.4239 + 87 -154.1923223538 0.157E-03 0.3683366971 0.0150356525 88.3009 + 95 -154.1922970599 0.147E-03 0.3682370767 0.0150292350 89.6289 + 103 -154.1922771189 0.146E-03 0.3682640271 0.0150212066 91.2901 + 104 -154.1923187655 0.151E-03 0.3684965419 0.0150287773 92.2989 + 109 -154.1923419149 0.147E-03 0.3685915876 0.0150343986 93.6499 + 114 -154.1923312005 0.143E-03 0.3685041258 0.0150333126 96.1189 + 115 -154.1923227177 0.142E-03 0.3684575050 0.0150317813 98.3600 + 124 -154.1922980132 0.133E-03 0.3682348878 0.0150289992 99.9409 + 126 -154.1922840434 0.124E-03 0.3681232530 0.0150274909 102.4664 + 136 -154.1922730131 0.116E-03 0.3680344443 0.0150266685 103.6233 + 138 -154.1922569051 0.112E-03 0.3679201111 0.0150247163 104.7594 + 144 -154.1922780865 0.112E-03 0.3680649266 0.0150282892 106.5543 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.911051 s ] [ CPU TIME: 22945.980613 s ] <<<<< .. + +* Number of generators 316837 + +.. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.912099 s ] [ CPU TIME: 22946.055342 s ] <<<<< .. + +* Number of selectors 316837 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 360477 +* Number of fragmented tasks 7940 +* Number of threads for PT2 72 +* Memory (Gb) 3.530144970826805 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1349311814 0.655E-03 0.3740835662 0.0154170842 19.0759 + 4 -154.1346717379 0.499E-03 0.3734963491 0.0153488067 24.1971 + 6 -154.1348608915 0.369E-03 0.3747607894 0.0153719691 26.5708 + 7 -154.1344598118 0.520E-03 0.3713306195 0.0153414264 27.6634 + 8 -154.1337941816 0.786E-03 0.3680082359 0.0152030818 30.1148 + 9 -154.1335334730 0.747E-03 0.3661188149 0.0151729653 33.7578 + 14 -154.1337208520 0.562E-03 0.3673493076 0.0152012829 38.8785 + 18 -154.1340639866 0.577E-03 0.3691282933 0.0152695497 41.0328 + 19 -154.1339562015 0.556E-03 0.3687312006 0.0152411852 42.7158 + 21 -154.1338049883 0.507E-03 0.3680739291 0.0152111759 44.3022 + 22 -154.1338511280 0.486E-03 0.3683116904 0.0152194450 45.4038 + 24 -154.1338183981 0.453E-03 0.3679437517 0.0152178556 46.6928 + 27 -154.1337750147 0.423E-03 0.3677586055 0.0152075491 49.5090 + 28 -154.1338629448 0.417E-03 0.3680500918 0.0152310626 53.4538 + 30 -154.1337658725 0.395E-03 0.3674639104 0.0152131251 55.9939 + 33 -154.1338629501 0.359E-03 0.3682471021 0.0152209617 57.0085 + 34 -154.1339106683 0.335E-03 0.3685972156 0.0152261923 58.1133 + 36 -154.1338691234 0.305E-03 0.3682452869 0.0152227251 60.8128 + 39 -154.1338612979 0.282E-03 0.3681276697 0.0152224422 62.3148 + 41 -154.1339487954 0.275E-03 0.3686624183 0.0152381094 64.6089 + 43 -154.1339572250 0.284E-03 0.3686152026 0.0152427893 66.2678 + 47 -154.1340257364 0.264E-03 0.3691127866 0.0152504371 67.6058 + 48 -154.1340227879 0.258E-03 0.3691356975 0.0152482580 69.0329 + 52 -154.1340038979 0.232E-03 0.3689558200 0.0152459036 71.3789 + 54 -154.1340116737 0.224E-03 0.3689774065 0.0152487051 73.1948 + 55 -154.1339760332 0.223E-03 0.3687672371 0.0152419841 76.1518 + 62 -154.1339984292 0.197E-03 0.3687661716 0.0152510253 78.2999 + 71 -154.1340507691 0.176E-03 0.3691055655 0.0152616458 81.8788 + 79 -154.1341479101 0.169E-03 0.3693867293 0.0152874650 83.9298 + 80 -154.1341526908 0.167E-03 0.3694392940 0.0152873949 85.0762 + 82 -154.1341414869 0.164E-03 0.3694158090 0.0152840410 86.1678 + 86 -154.1342401337 0.167E-03 0.3698586355 0.0153057902 87.9928 + 91 -154.1342766102 0.161E-03 0.3701514665 0.0153091583 91.1798 + 100 -154.1342315465 0.157E-03 0.3697958126 0.0153042107 94.0028 + 105 -154.1342079534 0.151E-03 0.3696725980 0.0152991641 95.4720 + 107 -154.1342007672 0.148E-03 0.3696602583 0.0152971417 96.9248 + 113 -154.1341642123 0.146E-03 0.3694271041 0.0152908025 98.6551 + 116 -154.1341886102 0.147E-03 0.3695834692 0.0152937840 100.5218 + 123 -154.1342466521 0.146E-03 0.3698395869 0.0153062934 102.2268 + 127 -154.1342045325 0.148E-03 0.3695823980 0.0152991559 104.6888 + 134 -154.1341882095 0.137E-03 0.3693893719 0.0153000999 106.6868 + 135 -154.1341666147 0.138E-03 0.3692654263 0.0152961014 107.8258 + 139 -154.1341312400 0.135E-03 0.3691006548 0.0152882425 109.1598 + 145 -154.1341197081 0.131E-03 0.3690379114 0.0152857885 115.4826 + 158 -154.1341173619 0.125E-03 0.3689707040 0.0152864351 116.7007 + 159 -154.1341142324 0.124E-03 0.3689583304 0.0152855808 117.8497 + 162 -154.1341124669 0.119E-03 0.3689848837 0.0152841689 121.6516 +========== ================= =========== =============== =============== ================= + n_d = 453287 + Using pt2-matching weight in selection + # PT2 weight 0.7186932 1.391414 + # Total weight 0.7186932 1.460661 + +.. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.992202 s ] [ CPU TIME: 31693.940976 s ] <<<<< .. + +* Number of generators 318639 + +.. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.993211 s ] [ CPU TIME: 31694.013008 s ] <<<<< .. + +* Number of selectors 318639 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 + Using pt2-matching weight in selection + # PT2 weight 0.7990258 1.251524 + # Total weight 0.7990258 1.313809 +* Correlation ratio 0.8798076962020277 + +Summary at N_det = 320523 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12003937 -154.06122717 +# Excit. (au) 0.00000000 0.05881220 +# Excit. (eV) 0.00000000 1.60036214 +# PT2 -0.07219541 0.00011078 -0.07288530 0.00011918 +# rPT2 -0.07112703 0.00010914 -0.07178808 0.00011739 +# +# E+PT2 -154.19223477 0.00011078 -154.13411247 0.00011918 +# E+rPT2 -154.19116639 0.00010914 -154.13301525 0.00011739 +# Excit. (au) 0.00000000 0.00015666 0.05812231 0.00016271 +# Excit. (eV) 0.00000000 0.00426301 1.58158910 0.00442770 +# ============ ============================= ============================= + + N_det = 320523 + N_states = 2 + N_sop = 37027 + + * State 1 + < S^2 > = 8.153628930441003E-012 + E = -154.120039366607 + Variance = 0.367808604792404 + PT norm = 0.122559023760432 + PT2 = -7.219540532526342E-002 + rPT2 = -7.112702657963871E-002 + E+PT2 = -154.192234771932 +/- 1.107773582916518E-004 + E+rPT2 = -154.191166393187 +/- 1.091380271657714E-004 + + * State 2 + < S^2 > = 5.630354338343360E-012 + E = -154.061227165219 + Variance = 0.368984883665808 + PT norm = 0.123629158687463 + PT2 = -7.288530163283072E-002 + rPT2 = -7.178808048725260E-002 + E+PT2 = -154.134112466852 +/- 1.191825105685621E-004 + E+rPT2 = -154.133015245706 +/- 1.173883275460690E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.881220138823551E-002 1.60036213932376 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.812230508066821E-002 1.58158909725717 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.815114748060068E-002 1.58237393924182 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.200120027892 + Vee = 149.436966366249 + Vecp = 0.000000000000000E+000 + T = 154.193294687991 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.006363170868 + Vee = 149.334557301095 + Vecp = 0.000000000000000E+000 + T = 154.160759097510 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0791 -154.20171925 + -0.0926 -154.20384283 + -0.1259 -154.19974796 + -0.1788 -154.19882783 + -0.2397 -154.19840060 + -0.3013 -154.19789770 + -0.3554 -154.19727804 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0817 -154.14036721 0.06135204 1.66947461 + -0.0994 -154.14244971 0.06139311 1.67059239 + -0.1339 -154.14202271 0.05772525 1.57078470 + -0.1879 -154.14126244 0.05756539 1.56643468 + -0.2508 -154.13999323 0.05840738 1.58934634 + -0.3108 -154.13911050 0.05878719 1.59968166 + -0.3661 -154.13822702 0.05905102 1.60686064 + =========== =================== =================== =================== + +* Number of unique beta determinants 95411 +* Number of unique alpha determinants 95411 + +.. >>>>> [ RES MEM : 3.598217 GB ] [ VIRT MEM : 9.926723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.081624 s ] [ CPU TIME: 32119.467018 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 772866 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.306960955262184 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1198649878 0.000087 0.202E-02 -154.0609626557 0.000130 0.205E-02 + 2 -154.1273112091 0.000004 0.261E-03 -154.0684251185 0.000005 0.280E-03 + 3 -154.1275306620 0.000001 0.301E-04 -154.0686377234 0.000001 0.340E-04 + 4 -154.1275825065 0.000000 0.317E-05 -154.0686862041 0.000000 0.353E-05 + 5 -154.1275909364 0.000000 0.486E-06 -154.0686935680 0.000000 0.895E-06 + 6 -154.1275919900 0.000000 0.573E-07 -154.0686950461 0.000000 0.154E-06 + 7 -154.1275921403 0.000000 0.114E-07 -154.0686953722 0.000000 0.211E-07 + 8 -154.1275921684 0.000000 0.252E-08 -154.0686954255 0.000000 0.363E-08 + 9 -154.1275921749 0.000000 0.639E-09 -154.0686954354 0.000000 0.842E-09 + 10 -154.1275921764 0.000000 0.137E-09 -154.0686954374 0.000000 0.142E-09 + 11 -154.1275921768 0.000000 0.224E-10 -154.0686954377 0.000000 0.232E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.462170 GB ] [ VIRT MEM : 10.896458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 518.747795 s ] [ CPU TIME: 36017.760723 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.702221 GB ] [ VIRT MEM : 10.032188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 518.841335 s ] [ CPU TIME: 36023.053566 s ] <<<<< .. + +* Energy of state 1 -154.1275921767588 +* S^2 of state 1 0.4522417568943879E-10 +* Energy of state 2 -154.0686954377023 +* S^2 of state 2 0.4684234986205963E-11 +* Saved determinants 772866 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7990258 1.251524 + # Total weight 0.7990258 1.314432 + +.. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.906348 s ] [ CPU TIME: 36203.019604 s ] <<<<< .. + +* Number of generators 767028 + +.. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.908420 s ] [ CPU TIME: 36203.168965 s ] <<<<< .. + +* Number of selectors 767028 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 +* PT2 Energy denominator -154.1275921767588 +* PT2 Energy denominator -154.0686954377023 + +.. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.497040 s ] [ CPU TIME: 36243.161978 s ] <<<<< .. + +* Number of generators 760865 + +.. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.499073 s ] [ CPU TIME: 36243.308498 s ] <<<<< .. + +* Number of selectors 760865 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 +* Number of tasks 838778 +* Number of fragmented tasks 7089 +* Number of threads for PT2 72 +* Memory (Gb) 8.502261774800719 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1914705909 0.403E-03 0.3330370615 0.0129395452 49.6579 + 4 -154.1929118307 0.168E-02 0.3395137306 0.0132567299 52.1679 + 5 -154.1923511379 0.140E-02 0.3364471687 0.0131496039 57.5132 + 6 -154.1921622217 0.115E-02 0.3356696789 0.0131122928 58.7399 + 7 -154.1921578083 0.936E-03 0.3357475647 0.0131057186 67.2311 + 8 -154.1922774326 0.821E-03 0.3366766687 0.0131160942 73.5739 + 9 -154.1921559119 0.727E-03 0.3364129379 0.0130782927 82.1489 + 14 -154.1923500521 0.479E-03 0.3386908055 0.0130762247 85.4299 + 18 -154.1923795995 0.364E-03 0.3384728840 0.0130948345 89.2099 + 19 -154.1922562447 0.366E-03 0.3377826344 0.0130726041 97.8510 + 22 -154.1923972938 0.337E-03 0.3386868919 0.0130951257 99.1939 + 23 -154.1923349761 0.328E-03 0.3384035700 0.0130823354 103.5051 + 27 -154.1923557791 0.304E-03 0.3384934688 0.0130873147 107.5181 + 28 -154.1924017553 0.296E-03 0.3387721013 0.0130942846 114.5379 + 29 -154.1923891842 0.286E-03 0.3386111817 0.0130950244 118.1859 + 30 -154.1923313927 0.282E-03 0.3382324293 0.0130862375 120.7339 + 32 -154.1922856340 0.274E-03 0.3379172055 0.0130800099 122.4120 + 33 -154.1923061992 0.266E-03 0.3380008919 0.0130838547 123.6639 + 34 -154.1923276610 0.267E-03 0.3382031220 0.0130849118 139.5109 + 42 -154.1925659870 0.251E-03 0.3397519266 0.0131222190 148.8831 + 47 -154.1925886231 0.250E-03 0.3399369825 0.0131234969 150.4339 + 52 -154.1925440179 0.230E-03 0.3395003141 0.0131227367 152.9289 + 58 -154.1925384625 0.211E-03 0.3392191274 0.0131295768 157.5779 + 62 -154.1925956186 0.199E-03 0.3396653179 0.0131349878 164.3099 + 65 -154.1925884671 0.188E-03 0.3395335644 0.0131365396 171.4740 + 69 -154.1925579376 0.182E-03 0.3394618599 0.0131284290 178.1369 + 78 -154.1926126034 0.178E-03 0.3397901749 0.0131374882 184.9990 + 93 -154.1927548510 0.149E-03 0.3407053020 0.0131598871 195.8399 + 104 -154.1926858353 0.140E-03 0.3403490770 0.0131461927 197.9059 + 111 -154.1926906490 0.136E-03 0.3404698341 0.0131439276 200.7359 + 113 -154.1926644078 0.135E-03 0.3403412343 0.0131385589 203.4470 + 114 -154.1926809788 0.134E-03 0.3404215373 0.0131419522 205.4969 + 119 -154.1926892301 0.130E-03 0.3404492979 0.0131432584 211.2399 + 125 -154.1926581505 0.126E-03 0.3402863513 0.0131379494 215.8119 + 126 -154.1926388080 0.126E-03 0.3401545102 0.0131349948 218.7419 + 132 -154.1926456360 0.124E-03 0.3402476308 0.0131342164 221.1111 + 139 -154.1926454021 0.121E-03 0.3402574097 0.0131337098 222.3718 + 142 -154.1926803912 0.119E-03 0.3404115050 0.0131415202 224.0363 + 148 -154.1926550192 0.115E-03 0.3402672105 0.0131369677 226.6745 + 149 -154.1926586397 0.113E-03 0.3403092781 0.0131372101 236.0689 + 162 -154.1926823735 0.109E-03 0.3403712429 0.0131436665 242.3354 + 172 -154.1927478430 0.106E-03 0.3407882632 0.0131539963 248.4015 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 783.204740 s ] [ CPU TIME: 54057.717235 s ] <<<<< .. + +* Number of generators 761671 + +.. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 783.206724 s ] [ CPU TIME: 54057.860226 s ] <<<<< .. + +* Number of selectors 761671 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 +* Number of tasks 849813 +* Number of fragmented tasks 8294 +* Number of threads for PT2 72 +* Memory (Gb) 8.502301619090140 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1349192945 0.242E-02 0.3440734418 0.0134926400 51.6467 + 5 -154.1354654997 0.123E-02 0.3469932199 0.0135893015 56.8760 + 6 -154.1356555000 0.104E-02 0.3480038373 0.0136278583 64.3754 + 7 -154.1358406766 0.890E-03 0.3490035829 0.0136612550 70.4653 + 8 -154.1358806654 0.750E-03 0.3495395443 0.0136560187 75.0435 + 12 -154.1357694694 0.569E-03 0.3500989261 0.0135913326 81.9129 + 14 -154.1351708854 0.636E-03 0.3468295161 0.0134807098 86.6266 + 15 -154.1350185412 0.611E-03 0.3455995948 0.0134653554 91.6643 + 19 -154.1348059908 0.539E-03 0.3444891071 0.0134203569 102.7423 + 26 -154.1346825334 0.402E-03 0.3438254335 0.0133998508 105.0606 + 27 -154.1348480547 0.413E-03 0.3448193732 0.0134275869 113.8343 + 28 -154.1349596235 0.413E-03 0.3452746996 0.0134523074 115.0172 + 29 -154.1350148102 0.403E-03 0.3455912364 0.0134614027 120.8488 + 30 -154.1348884877 0.409E-03 0.3448413368 0.0134398794 124.9634 + 32 -154.1347620848 0.395E-03 0.3438232790 0.0134286860 130.9763 + 39 -154.1348353603 0.335E-03 0.3441694204 0.0134429747 136.1113 + 41 -154.1347000391 0.341E-03 0.3435237342 0.0134148803 145.5238 + 42 -154.1347487767 0.336E-03 0.3437828692 0.0134240631 149.4923 + 47 -154.1345607908 0.310E-03 0.3425008838 0.0133976969 156.4753 + 50 -154.1345091187 0.301E-03 0.3421915089 0.0133876490 157.6932 + 60 -154.1345413432 0.265E-03 0.3423019870 0.0133961825 159.0824 + 61 -154.1345250280 0.261E-03 0.3422427046 0.0133916252 164.8685 + 62 -154.1345299682 0.256E-03 0.3423404153 0.0133898037 167.5801 + 67 -154.1345183830 0.244E-03 0.3422657595 0.0133879986 172.4454 + 70 -154.1345701000 0.242E-03 0.3424758377 0.0134002200 179.8244 + 74 -154.1346085009 0.232E-03 0.3425891001 0.0134110800 181.3493 + 82 -154.1346074285 0.212E-03 0.3426912244 0.0134067322 182.4773 + 85 -154.1346378772 0.208E-03 0.3427796234 0.0134148051 190.5653 + 87 -154.1346537500 0.203E-03 0.3428950347 0.0134176079 194.4083 + 90 -154.1347145484 0.201E-03 0.3432596161 0.0134278484 196.2633 + 95 -154.1347159114 0.198E-03 0.3431265192 0.0134325105 202.4467 + 107 -154.1345863855 0.175E-03 0.3424781117 0.0134062123 208.2243 + 111 -154.1346437698 0.170E-03 0.3427263128 0.0134195117 215.8513 + 120 -154.1346568853 0.159E-03 0.3428615296 0.0134202186 218.9593 + 129 -154.1346013838 0.151E-03 0.3425305436 0.0134104461 228.5641 + 139 -154.1346610103 0.141E-03 0.3428138479 0.0134226877 232.7969 + 146 -154.1346439883 0.131E-03 0.3426848617 0.0134206207 237.2434 + 147 -154.1346652484 0.132E-03 0.3428239186 0.0134238592 240.1223 + 152 -154.1346817162 0.130E-03 0.3429040249 0.0134275577 244.2059 + 167 -154.1346305306 0.123E-03 0.3425264768 0.0134211070 247.4714 + 168 -154.1346352748 0.123E-03 0.3425360671 0.0134224324 249.4843 + 170 -154.1346087071 0.123E-03 0.3423910641 0.0134173463 251.7523 + 174 -154.1346103754 0.118E-03 0.3424123273 0.0134168803 252.9163 + 177 -154.1345990614 0.117E-03 0.3423414182 0.0134149759 257.8517 + 179 -154.1345898057 0.116E-03 0.3423039057 0.0134128503 265.6551 +========== ================= =========== =============== =============== ================= + n_d = 1092997 + Using pt2-matching weight in selection + # PT2 weight 0.7990258 1.251524 + # Total weight 0.7990258 1.314432 + +.. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1052.430182 s ] [ CPU TIME: 73075.757526 s ] <<<<< .. + +* Number of generators 767028 + +.. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1052.432162 s ] [ CPU TIME: 73075.900367 s ] <<<<< .. + +* Number of selectors 767028 +* Number of comb teeth 100 +* pt2_n_tasks_max 77 + Using pt2-matching weight in selection + # PT2 weight 0.8986204 1.112817 + # Total weight 0.8986204 1.168752 +* Correlation ratio 0.8915035458278293 + +Summary at N_det = 772866 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12759218 -154.06869544 +# Excit. (au) 0.00000000 0.05889674 +# Excit. (eV) 0.00000000 1.60266253 +# PT2 -0.06512779 0.00010332 -0.06589197 0.00011093 +# rPT2 -0.06428254 0.00010198 -0.06501997 0.00010946 +# +# E+PT2 -154.19271997 0.00010332 -154.13458741 0.00011093 +# E+rPT2 -154.19187472 0.00010198 -154.13371541 0.00010946 +# Excit. (au) 0.00000000 0.00014612 0.05813256 0.00015159 +# Excit. (eV) 0.00000000 0.00397607 1.58186811 0.00412501 +# ============ ============================= ============================= + + N_det = 772866 + N_states = 2 + N_sop = 64780 + + * State 1 + < S^2 > = 4.522417568943879E-011 + E = -154.127592176759 + Variance = 0.340621845393461 + PT norm = 0.114668992413487 + PT2 = -6.512779397876110E-002 + rPT2 = -6.428254423039026E-002 + E+PT2 = -154.192719970738 +/- 1.033208322421372E-004 + E+rPT2 = -154.191874720989 +/- 1.019799007884691E-004 + + * State 2 + < S^2 > = 4.684234986205963E-012 + E = -154.068695437702 + Variance = 0.342335428223409 + PT norm = 0.115807467598853 + PT2 = -6.589197439015509E-002 + rPT2 = -6.501996757674644E-002 + E+PT2 = -154.134587412092 +/- 1.109265797021675E-004 + E+rPT2 = -154.133715405279 +/- 1.094585900997363E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.889673905647896E-002 1.60266252734547 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.813255864508497E-002 1.58186811106551 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.815931571012811E-002 1.58259620817535 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.208460324041 + Vee = 149.422146534386 + Vecp = 0.000000000000000E+000 + T = 154.208902005852 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.997974406113 + Vee = 149.307545443928 + Vecp = 0.000000000000000E+000 + T = 154.171913917439 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0711 -154.19852725 + -0.0791 -154.20017286 + -0.0926 -154.20241920 + -0.1259 -154.19993047 + -0.1788 -154.19906916 + -0.2397 -154.19863541 + -0.3013 -154.19815985 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0718 -154.14044170 0.05808554 1.58058880 + -0.0817 -154.14039791 0.05977495 1.62655975 + -0.0994 -154.14188697 0.06053224 1.64716670 + -0.1339 -154.14183324 0.05809723 1.58090688 + -0.1879 -154.14127135 0.05779781 1.57275902 + -0.2508 -154.14019146 0.05844395 1.59034157 + -0.3108 -154.13940492 0.05875493 1.59880381 + =========== =================== =================== =================== + +* Number of unique beta determinants 196912 +* Number of unique alpha determinants 196912 + +.. >>>>> [ RES MEM : 3.638767 GB ] [ VIRT MEM : 10.171398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1073.823203 s ] [ CPU TIME: 74566.983193 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1864194 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.054133508354425 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1274990044 0.000046 0.180E-02 -154.0685618678 0.000077 0.163E-02 + 2 -154.1343921432 0.000002 0.258E-03 -154.0747145096 0.000004 0.227E-03 + 3 -154.1346040454 0.000001 0.284E-04 -154.0748906224 0.000001 0.276E-04 + 4 -154.1346562758 0.000000 0.356E-05 -154.0749291466 0.000000 0.273E-05 + 5 -154.1346662328 0.000000 0.653E-06 -154.0749344873 0.000000 0.784E-06 + 6 -154.1346676426 0.000000 0.954E-07 -154.0749355909 0.000000 0.804E-07 + 7 -154.1346678762 0.000000 0.193E-07 -154.0749357910 0.000000 0.118E-07 + 8 -154.1346679235 0.000000 0.442E-08 -154.0749358205 0.000000 0.151E-08 + 9 -154.1346679346 0.000000 0.115E-08 -154.0749358246 0.000000 0.259E-09 + 10 -154.1346679375 0.000000 0.280E-09 -154.0749358252 0.000000 0.497E-10 + 11 -154.1346679382 0.000000 0.600E-10 -154.0749358253 0.000000 0.895E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.511608 GB ] [ VIRT MEM : 12.290966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1292.363445 s ] [ CPU TIME: 89278.040613 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.678394 GB ] [ VIRT MEM : 10.206970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1292.586699 s ] [ CPU TIME: 89285.371110 s ] <<<<< .. + +* Energy of state 1 -154.1346679381699 +* S^2 of state 1 0.2931533368446531E-09 +* Energy of state 2 -154.0749358253335 +* S^2 of state 2 0.1001824968288248E-10 +* Saved determinants 1864194 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8986204 1.112817 + # Total weight 0.8986204 1.166154 + +.. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1321.207679 s ] [ CPU TIME: 89657.299778 s ] <<<<< .. + +* Number of generators 1846555 + +.. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1321.212014 s ] [ CPU TIME: 89657.602660 s ] <<<<< .. + +* Number of selectors 1846555 +* Number of comb teeth 100 +* pt2_n_tasks_max 185 +* PT2 Energy denominator -154.1346679381699 +* PT2 Energy denominator -154.0749358253335 + +.. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1322.771736 s ] [ CPU TIME: 89739.473881 s ] <<<<< .. + +* Number of generators 1831784 + +.. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1322.776007 s ] [ CPU TIME: 89739.781197 s ] <<<<< .. + +* Number of selectors 1831784 +* Number of comb teeth 100 +* pt2_n_tasks_max 184 +* Number of tasks 1990655 +* Number of fragmented tasks 7411 +* Number of threads for PT2 72 +* Memory (Gb) 9.657362184226512 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1914038600 0.138E-02 0.3065062842 0.0110659276 163.5868 + 4 -154.1922564445 0.120E-02 0.3096623512 0.0112770576 164.8455 + 5 -154.1930545750 0.125E-02 0.3137933519 0.0114357957 184.0783 + 6 -154.1935236142 0.113E-02 0.3168319436 0.0115078634 196.3464 + 8 -154.1932023856 0.848E-03 0.3151871831 0.0114507027 220.7375 + 9 -154.1927382710 0.874E-03 0.3126173159 0.0113621652 225.7333 + 12 -154.1928152941 0.717E-03 0.3123303307 0.0113953886 234.3025 + 14 -154.1928597116 0.615E-03 0.3129817434 0.0113891034 249.1605 + 18 -154.1930045550 0.507E-03 0.3136532454 0.0114173374 260.7495 + 19 -154.1930245124 0.485E-03 0.3135359926 0.0114310050 288.4335 + 20 -154.1929632485 0.464E-03 0.3131833112 0.0114194903 304.8445 + 22 -154.1931656426 0.418E-03 0.3141034154 0.0114613495 309.7855 + 27 -154.1931758271 0.416E-03 0.3141979895 0.0114619517 325.5226 + 28 -154.1933026008 0.418E-03 0.3149056881 0.0114846214 343.0097 + 29 -154.1932995301 0.403E-03 0.3149183193 0.0114823840 366.7210 + 34 -154.1933464999 0.396E-03 0.3151375513 0.0114911319 387.1996 + 41 -154.1932167546 0.321E-03 0.3144143791 0.0114671549 393.6075 + 43 -154.1933555369 0.325E-03 0.3150476152 0.0114998862 410.5756 + 49 -154.1933098286 0.294E-03 0.3148636530 0.0114913259 413.0949 + 50 -154.1933360889 0.292E-03 0.3149802240 0.0114973479 434.0622 + 58 -154.1933596398 0.260E-03 0.3153042279 0.0114933893 450.4983 + 61 -154.1933863498 0.249E-03 0.3153294504 0.0115025233 453.8535 + 62 -154.1933938084 0.245E-03 0.3153669107 0.0115039502 456.8066 + 63 -154.1933953617 0.241E-03 0.3153387619 0.0115059841 484.3986 + 87 -154.1935366401 0.192E-03 0.3161593592 0.0115305399 493.0546 + 92 -154.1935083260 0.180E-03 0.3160061012 0.0115257071 514.7285 + 111 -154.1934798876 0.159E-03 0.3159002826 0.0115181923 519.6635 + 113 -154.1934594508 0.159E-03 0.3158070694 0.0115138501 527.7226 + 115 -154.1934537541 0.158E-03 0.3157798250 0.0115124872 529.6071 + 118 -154.1934802789 0.167E-03 0.3158831970 0.0115188599 537.7946 + 120 -154.1935167101 0.167E-03 0.3161057684 0.0115251674 544.1155 + 123 -154.1935306048 0.164E-03 0.3161231368 0.0115298195 546.6943 + 126 -154.1935404617 0.160E-03 0.3161434293 0.0115329316 567.6319 + 129 -154.1935189483 0.159E-03 0.3160453815 0.0115281462 573.8686 + 144 -154.1934629632 0.152E-03 0.3156547194 0.0115205896 585.1246 + 151 -154.1934999827 0.154E-03 0.3158368868 0.0115280192 595.6185 + 153 -154.1935087231 0.152E-03 0.3159065428 0.0115290421 604.1466 + 162 -154.1934474205 0.147E-03 0.3156129646 0.0115161228 620.8926 + 171 -154.1934417716 0.140E-03 0.3155709525 0.0115153742 623.2766 + 172 -154.1934488466 0.140E-03 0.3156294309 0.0115161718 631.0116 + 179 -154.1934542225 0.137E-03 0.3156073266 0.0115190845 635.8516 + 181 -154.1934648352 0.136E-03 0.3156622572 0.0115212737 637.9196 + 182 -154.1934427212 0.136E-03 0.3155436686 0.0115170161 644.8350 + 186 -154.1934795793 0.135E-03 0.3157473356 0.0115238201 655.3455 + 189 -154.1934594459 0.134E-03 0.3156508861 0.0115196590 657.3116 + 193 -154.1934556515 0.132E-03 0.3156319184 0.0115188172 660.1776 + 201 -154.1934666240 0.128E-03 0.3156532394 0.0115220124 663.8705 + 213 -154.1934565916 0.122E-03 0.3156041451 0.0115200551 669.9200 + 214 -154.1934556883 0.121E-03 0.3155910490 0.0115201515 678.9685 + 217 -154.1934676907 0.120E-03 0.3156377591 0.0115230786 684.0786 + 220 -154.1934629206 0.118E-03 0.3155839610 0.0115230051 687.8066 + 230 -154.1934313993 0.114E-03 0.3154076218 0.0115170546 691.3717 + 231 -154.1934235669 0.114E-03 0.3153557349 0.0115158379 698.5449 + 239 -154.1934328900 0.112E-03 0.3153744593 0.0115185450 706.4015 + 241 -154.1934253741 0.112E-03 0.3153558642 0.0115165608 707.9249 + 254 -154.1934881930 0.110E-03 0.3157477184 0.0115268082 709.1092 + 255 -154.1934860574 0.110E-03 0.3157242098 0.0115267247 713.9667 + 257 -154.1934830393 0.109E-03 0.3157052426 0.0115261950 718.6248 + 259 -154.1934818429 0.108E-03 0.3157005592 0.0115258362 721.9855 + 263 -154.1934981102 0.108E-03 0.3158076546 0.0115282144 737.3969 + 264 -154.1934978862 0.108E-03 0.3158002271 0.0115283577 740.3611 + 278 -154.1934684955 0.105E-03 0.3155579325 0.0115254160 743.0435 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2074.007407 s ] [ CPU TIME: 142714.571016 s ] <<<<< .. + +* Number of generators 1832215 + +.. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2074.011849 s ] [ CPU TIME: 142714.886212 s ] <<<<< .. + +* Number of selectors 1832215 +* Number of comb teeth 100 +* pt2_n_tasks_max 184 +* Number of tasks 2009575 +* Number of fragmented tasks 8567 +* Number of threads for PT2 72 +* Memory (Gb) 9.657383490540088 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1349360563 0.136E-02 0.3196262497 0.0118731930 155.0062 + 4 -154.1353930430 0.110E-02 0.3222214326 0.0119512247 170.3060 + 5 -154.1351734539 0.866E-03 0.3207411038 0.0119238812 197.0360 + 6 -154.1351867065 0.684E-03 0.3206608728 0.0119351899 217.1990 + 8 -154.1349347850 0.545E-03 0.3187014410 0.0119016595 233.1113 + 11 -154.1351033680 0.415E-03 0.3205962503 0.0119110323 240.0500 + 12 -154.1352061283 0.384E-03 0.3210895972 0.0119327676 288.4210 + 19 -154.1348925159 0.356E-03 0.3190740195 0.0118778636 293.5799 + 20 -154.1348575170 0.340E-03 0.3189093001 0.0118715691 313.9185 + 25 -154.1347165271 0.422E-03 0.3178693928 0.0118542893 315.5270 + 27 -154.1348725607 0.472E-03 0.3187598960 0.0118816315 320.1060 + 28 -154.1349313970 0.458E-03 0.3190149396 0.0118941584 327.9021 + 29 -154.1348677015 0.447E-03 0.3185829568 0.0118854630 384.0490 + 39 -154.1350398465 0.345E-03 0.3193391119 0.0119228131 399.5950 + 41 -154.1351110447 0.337E-03 0.3198531632 0.0119323172 433.3730 + 49 -154.1351240059 0.308E-03 0.3200003292 0.0119323841 435.4800 + 50 -154.1351552811 0.304E-03 0.3200856186 0.0119409774 439.4630 + 54 -154.1351041632 0.285E-03 0.3198498118 0.0119282494 451.2380 + 63 -154.1353123992 0.271E-03 0.3210280107 0.0119662781 484.6662 + 65 -154.1353210680 0.266E-03 0.3210151561 0.0119691472 493.9820 + 75 -154.1353756395 0.241E-03 0.3213267623 0.0119795320 501.5002 + 82 -154.1352964391 0.243E-03 0.3208138686 0.0119682377 502.5631 + 90 -154.1352330898 0.228E-03 0.3204316904 0.0119583524 520.9928 + 96 -154.1353411860 0.233E-03 0.3209743037 0.0119804525 523.6782 + 103 -154.1353363930 0.211E-03 0.3210108738 0.0119776119 528.2320 + 104 -154.1353234886 0.210E-03 0.3209339451 0.0119752946 544.2898 + 107 -154.1353356075 0.206E-03 0.3210056631 0.0119776654 547.0414 + 110 -154.1352540383 0.200E-03 0.3205590027 0.0119624244 554.0910 + 118 -154.1352065840 0.181E-03 0.3203393458 0.0119526771 564.1460 + 124 -154.1352406899 0.178E-03 0.3205415813 0.0119585207 568.6380 + 125 -154.1352440240 0.177E-03 0.3205812050 0.0119583606 581.9700 + 136 -154.1352822508 0.174E-03 0.3208244099 0.0119643890 589.9628 + 139 -154.1352935351 0.168E-03 0.3209412487 0.0119648430 593.3600 + 141 -154.1353230306 0.167E-03 0.3210986262 0.0119707159 598.6746 + 143 -154.1352969387 0.168E-03 0.3209580751 0.0119658883 604.7030 + 144 -154.1352901904 0.167E-03 0.3209243417 0.0119645085 621.3840 + 152 -154.1352625603 0.161E-03 0.3207265416 0.0119610937 624.5900 + 158 -154.1352559317 0.159E-03 0.3207093363 0.0119591934 626.9351 + 159 -154.1352492104 0.158E-03 0.3206619309 0.0119582447 635.4369 + 165 -154.1352962040 0.157E-03 0.3209053212 0.0119672748 640.5010 + 169 -154.1352853212 0.154E-03 0.3208332944 0.0119657510 644.2161 + 170 -154.1352656879 0.154E-03 0.3207230156 0.0119621600 649.9170 + 172 -154.1352576898 0.154E-03 0.3207208953 0.0119594704 683.7290 + 203 -154.1351672186 0.121E-03 0.3202461028 0.0119402701 706.8070 + 210 -154.1351342040 0.118E-03 0.3200383827 0.0119349722 709.3290 + 211 -154.1351385092 0.118E-03 0.3200570318 0.0119358997 716.0083 + 221 -154.1351554984 0.113E-03 0.3200935347 0.0119405660 719.3610 + 226 -154.1351260521 0.112E-03 0.3199494826 0.0119344393 720.9670 + 228 -154.1351356182 0.111E-03 0.3199941423 0.0119364293 723.7041 + 232 -154.1351318341 0.110E-03 0.3199932828 0.0119351437 736.7982 + 239 -154.1351432095 0.109E-03 0.3200381529 0.0119376845 753.5709 + 251 -154.1351187256 0.105E-03 0.3199350195 0.0119321573 755.7883 +========== ================= =========== =============== =============== ================= + n_d = 2636368 + Using pt2-matching weight in selection + # PT2 weight 0.8986204 1.112817 + # Total weight 0.8986204 1.166154 + +.. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2840.945738 s ] [ CPU TIME: 196781.385011 s ] <<<<< .. + +* Number of generators 1846555 + +.. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2840.950172 s ] [ CPU TIME: 196781.699484 s ] <<<<< .. + +* Number of selectors 1846555 +* Number of comb teeth 100 +* pt2_n_tasks_max 185 + Using pt2-matching weight in selection + # PT2 weight 0.9160740 1.091615 + # Total weight 0.9160740 1.143936 +* Correlation ratio 0.9020421884630275 + +Summary at N_det = 1864194 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13466794 -154.07493583 +# Excit. (au) 0.00000000 0.05973211 +# Excit. (eV) 0.00000000 1.62539421 +# PT2 -0.05879878 0.00010339 -0.06020164 0.00010259 +# rPT2 -0.05812888 0.00010221 -0.05949163 0.00010138 +# +# E+PT2 -154.19346672 0.00010339 -154.13513746 0.00010259 +# E+rPT2 -154.19279682 0.00010221 -154.13442745 0.00010138 +# Excit. (au) 0.00000000 0.00014622 0.05832926 0.00014565 +# Excit. (eV) 0.00000000 0.00397877 1.58722061 0.00396336 +# ============ ============================= ============================= + + N_det = 1864194 + N_states = 2 + N_sop = 114412 + + * State 1 + < S^2 > = 2.931533368446531E-010 + E = -154.134667938170 + Variance = 0.315573608599745 + PT norm = 0.107351982199272 + PT2 = -5.879878435546734E-002 + rPT2 = -5.812888108335096E-002 + E+PT2 = -154.193466722525 +/- 1.033910178749968E-004 + E+rPT2 = -154.192796819253 +/- 1.022130686717755E-004 + + * State 2 + < S^2 > = 1.001824968288248E-011 + E = -154.074935825333 + Variance = 0.320068895046241 + PT norm = 0.109245737536402 + PT2 = -6.020163789994831E-002 + rPT2 = -5.949162727077607E-002 + E+PT2 = -154.135137463233 +/- 1.025886226913833E-004 + E+rPT2 = -154.134427452604 +/- 1.013787052359135E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.973211283640012E-002 1.62539421461465 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.832925929191915E-002 1.58722061038611 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.836936664897507E-002 1.58831198758720 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.217699507819 + Vee = 149.408622247532 + Vecp = 0.000000000000000E+000 + T = 154.224589715073 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.992312742408 + Vee = 149.286098974980 + Vecp = 0.000000000000000E+000 + T = 154.181458335050 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0643 -154.20150717 + -0.0711 -154.20001177 + -0.0791 -154.20039980 + -0.0926 -154.20190616 + -0.1259 -154.20012897 + -0.1788 -154.19929953 + -0.2397 -154.19885668 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0650 -154.14208994 0.05941722 1.61682563 + -0.0718 -154.14120666 0.05880511 1.60016918 + -0.0817 -154.14080242 0.05959737 1.62172776 + -0.0994 -154.14174881 0.06015735 1.63696554 + -0.1339 -154.14177027 0.05835870 1.58802171 + -0.1879 -154.14130750 0.05799203 1.57804411 + -0.2508 -154.14035282 0.05850385 1.59197160 + =========== =================== =================== =================== + +* Number of unique beta determinants 413639 +* Number of unique alpha determinants 413639 + +.. >>>>> [ RES MEM : 4.443855 GB ] [ VIRT MEM : 11.408661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2929.523665 s ] [ CPU TIME: 202861.737350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 4495852 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.184492349624634 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1345175531 0.000086 0.129E-02 -154.0747301799 0.000115 0.122E-02 + 2 -154.1398077839 0.000004 0.141E-03 -154.0795633490 0.000006 0.135E-03 + 3 -154.1399435775 0.000001 0.159E-04 -154.0796838996 0.000001 0.197E-04 + 4 -154.1399699723 0.000000 0.142E-05 -154.0797076339 0.000000 0.145E-05 + 5 -154.1399738083 0.000000 0.344E-06 -154.0797107501 0.000000 0.324E-06 + 6 -154.1399745185 0.000000 0.475E-07 -154.0797113241 0.000000 0.451E-07 + 7 -154.1399746530 0.000000 0.105E-07 -154.0797114302 0.000000 0.693E-08 + 8 -154.1399746808 0.000000 0.251E-08 -154.0797114482 0.000000 0.136E-08 + 9 -154.1399746873 0.000000 0.682E-09 -154.0797114516 0.000000 0.294E-09 + 10 -154.1399746890 0.000000 0.161E-09 -154.0797114524 0.000000 0.716E-10 + 11 -154.1399746894 0.000000 0.308E-10 -154.0797114526 0.000000 0.159E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.278652 GB ] [ VIRT MEM : 16.837170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3878.284305 s ] [ CPU TIME: 266946.459656 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.723125 GB ] [ VIRT MEM : 11.676998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3878.767943 s ] [ CPU TIME: 266953.189407 s ] <<<<< .. + +* Energy of state 1 -154.1399746894061 +* S^2 of state 1 0.1194191180043864E-09 +* Energy of state 2 -154.0797114525630 +* S^2 of state 2 0.4517975833249840E-11 +* Saved determinants 4495852 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9160740 1.091615 + # Total weight 0.9160740 1.142497 + +.. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3949.136557 s ] [ CPU TIME: 267797.537711 s ] <<<<< .. + +* Number of generators 4443756 + +.. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3949.146843 s ] [ CPU TIME: 267798.277713 s ] <<<<< .. + +* Number of selectors 4443756 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1399746894061 +* PT2 Energy denominator -154.0797114525630 + +.. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3952.864193 s ] [ CPU TIME: 267948.519823 s ] <<<<< .. + +* Number of generators 4407293 + +.. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3952.873868 s ] [ CPU TIME: 267948.529418 s ] <<<<< .. + +* Number of selectors 4407293 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4692594 +* Number of fragmented tasks 7597 +* Number of threads for PT2 72 +* Memory (Gb) 10.34694338630885 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1939231274 0.188E-02 0.2956909266 0.0103209874 347.8583 + 4 -154.1945717237 0.121E-02 0.2982037886 0.0104815518 428.6872 + 5 -154.1945905159 0.887E-03 0.2986393027 0.0104761683 516.2304 + 7 -154.1948137194 0.839E-03 0.2992227800 0.0105449893 522.4813 + 8 -154.1944981825 0.777E-03 0.2978474939 0.0104776241 586.8673 + 10 -154.1943134423 0.649E-03 0.2969537538 0.0104410919 618.0667 + 11 -154.1944301596 0.580E-03 0.2969529776 0.0104849585 638.1762 + 13 -154.1944118533 0.509E-03 0.2974374539 0.0104642994 668.2063 + 15 -154.1945496849 0.470E-03 0.2986449878 0.0104730171 700.6532 + 17 -154.1943459458 0.436E-03 0.2976582564 0.0104301597 715.7992 + 18 -154.1945659300 0.461E-03 0.2992807305 0.0104583012 729.2605 + 19 -154.1944297678 0.457E-03 0.2984167479 0.0104358189 744.7142 + 20 -154.1943221097 0.447E-03 0.2978658623 0.0104157027 778.1912 + 23 -154.1939604387 0.425E-03 0.2961987080 0.0103391816 820.8896 + 26 -154.1942797594 0.429E-03 0.2977734300 0.0104041037 896.1439 + 28 -154.1942034059 0.419E-03 0.2970446240 0.0103997138 943.2190 + 29 -154.1941156519 0.413E-03 0.2963894899 0.0103886584 956.2392 + 30 -154.1941276910 0.399E-03 0.2963969691 0.0103934068 964.4432 + 32 -154.1940623473 0.365E-03 0.2960471807 0.0103808076 985.2322 + 34 -154.1940738064 0.341E-03 0.2960022414 0.0103861880 1030.1527 + 37 -154.1939874817 0.306E-03 0.2956714926 0.0103666307 1038.6032 + 40 -154.1938231972 0.318E-03 0.2946715025 0.0103391016 1055.1719 + 41 -154.1938085468 0.310E-03 0.2946523418 0.0103345331 1066.2047 + 42 -154.1938549769 0.301E-03 0.2949116599 0.0103415799 1092.4760 + 43 -154.1938567228 0.294E-03 0.2949817210 0.0103402714 1122.8133 + 47 -154.1938693468 0.263E-03 0.2950763677 0.0103437682 1158.6563 + 50 -154.1938370866 0.257E-03 0.2948306450 0.0103404919 1163.8027 + 53 -154.1938428991 0.241E-03 0.2948197211 0.0103439269 1176.7357 + 55 -154.1938745428 0.235E-03 0.2951707274 0.0103439856 1180.9445 + 59 -154.1938405325 0.219E-03 0.2948847565 0.0103418483 1212.6448 + 62 -154.1939033200 0.224E-03 0.2951143848 0.0103578534 1244.8468 + 63 -154.1938812628 0.221E-03 0.2949455086 0.0103552868 1268.0604 + 78 -154.1937966189 0.219E-03 0.2942945987 0.0103443289 1285.3837 + 82 -154.1937234315 0.217E-03 0.2939774458 0.0103281726 1293.7090 + 84 -154.1937367469 0.212E-03 0.2939830091 0.0103325829 1312.3040 + 87 -154.1937286883 0.205E-03 0.2939229901 0.0103310961 1324.5032 + 88 -154.1937390007 0.203E-03 0.2939970048 0.0103324937 1350.9633 + 97 -154.1937381265 0.193E-03 0.2939242911 0.0103340874 1362.6362 + 101 -154.1937549430 0.187E-03 0.2939628982 0.0103387500 1393.7786 + 107 -154.1937351484 0.178E-03 0.2938247869 0.0103362560 1395.4073 + 109 -154.1937180512 0.177E-03 0.2937118663 0.0103338799 1406.8995 + 113 -154.1936798526 0.172E-03 0.2934953965 0.0103270923 1409.0969 + 114 -154.1936547625 0.172E-03 0.2933517081 0.0103224227 1430.9634 + 115 -154.1936525898 0.171E-03 0.2933416626 0.0103219788 1442.7532 + 121 -154.1937420138 0.166E-03 0.2938862064 0.0103369024 1449.0542 + 122 -154.1937676722 0.167E-03 0.2940154028 0.0103420676 1454.0686 + 123 -154.1937728047 0.166E-03 0.2940455596 0.0103429432 1458.5803 + 124 -154.1937882568 0.165E-03 0.2941240604 0.0103461793 1468.5819 + 126 -154.1938007372 0.162E-03 0.2941898166 0.0103489690 1477.5410 + 128 -154.1937738426 0.161E-03 0.2940442862 0.0103436781 1487.9362 + 131 -154.1937331901 0.160E-03 0.2937841970 0.0103370703 1504.9608 + 134 -154.1937282325 0.159E-03 0.2937036106 0.0103379940 1510.4945 + 135 -154.1937432886 0.158E-03 0.2937708540 0.0103412440 1511.8946 + 136 -154.1937331566 0.158E-03 0.2937148792 0.0103392444 1513.4547 + 137 -154.1937319571 0.156E-03 0.2937096817 0.0103390844 1525.2951 + 138 -154.1937323624 0.155E-03 0.2937246616 0.0103387883 1531.7724 + 141 -154.1937331409 0.151E-03 0.2936584799 0.0103409424 1541.8696 + 146 -154.1937317140 0.148E-03 0.2936826513 0.0103397027 1546.0806 + 148 -154.1937239307 0.147E-03 0.2937117961 0.0103354785 1555.9861 + 149 -154.1937360343 0.147E-03 0.2937873440 0.0103374332 1569.7552 + 152 -154.1937663937 0.146E-03 0.2939988087 0.0103419943 1589.4160 + 155 -154.1937868176 0.145E-03 0.2940382099 0.0103483117 1596.7255 + 159 -154.1938038666 0.146E-03 0.2940539111 0.0103533625 1604.7127 + 162 -154.1938269678 0.146E-03 0.2941716605 0.0103579576 1624.5508 + 165 -154.1938199627 0.143E-03 0.2940886439 0.0103577780 1627.9766 + 168 -154.1938178832 0.141E-03 0.2940487921 0.0103582532 1632.2401 + 170 -154.1938067204 0.140E-03 0.2940464522 0.0103543929 1665.6864 + 171 -154.1938214219 0.140E-03 0.2941115237 0.0103576497 1666.8383 + 175 -154.1938019140 0.139E-03 0.2939622093 0.0103553041 1667.8994 + 176 -154.1938039806 0.139E-03 0.2939757928 0.0103555618 1682.8587 + 181 -154.1938109885 0.135E-03 0.2940266586 0.0103563720 1694.6938 + 188 -154.1938049170 0.131E-03 0.2940395144 0.0103536241 1696.3747 + 189 -154.1938241850 0.129E-03 0.2941449716 0.0103573522 1716.0072 + 190 -154.1938418572 0.130E-03 0.2942444200 0.0103606798 1722.8513 + 194 -154.1938591350 0.129E-03 0.2943145067 0.0103646837 1728.7126 + 197 -154.1939148587 0.128E-03 0.2946422392 0.0103743158 1749.4102 + 201 -154.1939488636 0.127E-03 0.2947925324 0.0103817816 1757.6139 + 212 -154.1938876698 0.123E-03 0.2944257746 0.0103713251 1762.8040 + 214 -154.1938831470 0.122E-03 0.2944053778 0.0103703048 1771.4278 + 218 -154.1938666764 0.120E-03 0.2943303971 0.0103669749 1774.8704 + 220 -154.1938736150 0.118E-03 0.2943861077 0.0103677318 1784.2626 + 221 -154.1938796114 0.118E-03 0.2944205473 0.0103688091 1806.8332 + 227 -154.1938986404 0.117E-03 0.2945213122 0.0103724984 1810.9527 + 230 -154.1939140881 0.116E-03 0.2946217423 0.0103749320 1817.8766 + 239 -154.1939289929 0.113E-03 0.2947250440 0.0103773171 1825.0042 + 242 -154.1939132327 0.112E-03 0.2946541236 0.0103738544 1838.6607 + 248 -154.1939092270 0.110E-03 0.2946115033 0.0103736742 1859.1546 + 251 -154.1939020797 0.109E-03 0.2945903888 0.0103717989 1863.7162 + 255 -154.1939280239 0.108E-03 0.2947392184 0.0103762678 1871.8642 + 260 -154.1939376350 0.107E-03 0.2947800766 0.0103784193 1882.9352 + 261 -154.1939375304 0.106E-03 0.2947848856 0.0103782255 1897.9452 + 272 -154.1939097318 0.104E-03 0.2946145884 0.0103734110 1907.3839 + 275 -154.1939234035 0.103E-03 0.2946980801 0.0103758175 1909.7947 + 281 -154.1939135653 0.102E-03 0.2946491321 0.0103738126 1919.1503 + 287 -154.1939052741 0.989E-04 0.2945711183 0.0103734007 1935.3298 + 293 -154.1939205602 0.988E-04 0.2946603441 0.0103762673 1957.9141 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5928.526751 s ] [ CPU TIME: 405991.196290 s ] <<<<< .. + +* Number of generators 4407838 + +.. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5928.536402 s ] [ CPU TIME: 405991.205861 s ] <<<<< .. + +* Number of selectors 4407838 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 4724758 +* Number of fragmented tasks 8725 +* Number of threads for PT2 72 +* Memory (Gb) 10.34697032816708 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1354802440 0.161E-02 0.2992119598 0.0109394076 345.8267 + 4 -154.1354378350 0.103E-02 0.3005903052 0.0108768199 403.3761 + 5 -154.1345210378 0.124E-02 0.2955212698 0.0107029669 490.0494 + 7 -154.1345854904 0.977E-03 0.2953437016 0.0107333212 530.5278 + 8 -154.1341840297 0.918E-03 0.2933505552 0.0106473987 621.0128 + 9 -154.1349066660 0.108E-02 0.2978076981 0.0107721259 630.8536 + 12 -154.1352895186 0.876E-03 0.3002288423 0.0108329925 648.3793 + 13 -154.1353245108 0.785E-03 0.3007285401 0.0108305063 673.6840 + 14 -154.1353361035 0.721E-03 0.3004995634 0.0108402589 742.3527 + 15 -154.1352723208 0.673E-03 0.2999332085 0.0108361611 748.5674 + 18 -154.1350173280 0.639E-03 0.2987682077 0.0107829079 763.7236 + 19 -154.1349716311 0.616E-03 0.2987047458 0.0107680302 847.1516 + 22 -154.1349373557 0.550E-03 0.2983918737 0.0107648206 869.2566 + 23 -154.1349810787 0.527E-03 0.2987219474 0.0107710367 876.2956 + 27 -154.1349376950 0.463E-03 0.2984718198 0.0107630121 915.8027 + 28 -154.1350805599 0.469E-03 0.2991950644 0.0107912219 1054.0146 + 32 -154.1352913022 0.412E-03 0.3006069905 0.0108229924 1055.5598 + 34 -154.1354527788 0.426E-03 0.3015061065 0.0108516724 1094.0171 + 39 -154.1357867749 0.401E-03 0.3033554202 0.0109142042 1120.6702 + 41 -154.1358407430 0.387E-03 0.3037992051 0.0109197664 1123.1514 + 42 -154.1358692212 0.379E-03 0.3040048909 0.0109229484 1168.1692 + 43 -154.1359866500 0.385E-03 0.3047073573 0.0109430454 1175.6536 + 45 -154.1360030342 0.381E-03 0.3047421127 0.0109473234 1209.3810 + 47 -154.1359733728 0.361E-03 0.3045838001 0.0109415742 1251.0706 + 52 -154.1358272652 0.341E-03 0.3037305810 0.0109172364 1255.1831 + 55 -154.1358014238 0.335E-03 0.3034615162 0.0109174924 1264.9156 + 59 -154.1357279524 0.320E-03 0.3028789466 0.0109090921 1266.2083 + 60 -154.1357143467 0.314E-03 0.3027686352 0.0109076784 1285.0110 + 63 -154.1356755896 0.301E-03 0.3025453931 0.0108997491 1320.2075 + 67 -154.1357535981 0.293E-03 0.3030194815 0.0109132165 1328.0515 + 68 -154.1356714626 0.300E-03 0.3025547910 0.0108982998 1344.2927 + 78 -154.1357800369 0.275E-03 0.3031632899 0.0109190863 1366.8636 + 84 -154.1357505688 0.273E-03 0.3030394536 0.0109115561 1374.4212 + 86 -154.1357415996 0.267E-03 0.3030237900 0.0109087482 1380.7114 + 91 -154.1357087202 0.258E-03 0.3028089579 0.0109033850 1407.5716 + 92 -154.1357201152 0.255E-03 0.3028496452 0.0109062340 1418.0596 + 96 -154.1355950503 0.253E-03 0.3022160346 0.0108811313 1437.5223 + 97 -154.1355763072 0.251E-03 0.3021065032 0.0108778915 1453.1377 + 104 -154.1356181398 0.232E-03 0.3022178945 0.0108900267 1466.1426 + 105 -154.1355999091 0.231E-03 0.3020703440 0.0108879757 1500.0596 + 114 -154.1355923271 0.210E-03 0.3020303785 0.0108867499 1505.4086 + 115 -154.1355915352 0.208E-03 0.3020334519 0.0108861130 1513.2214 + 118 -154.1355391320 0.206E-03 0.3017548288 0.0108760953 1514.3933 + 120 -154.1355411702 0.203E-03 0.3017019696 0.0108785477 1528.1309 + 123 -154.1355830354 0.200E-03 0.3018790731 0.0108878787 1551.1388 + 125 -154.1355924436 0.197E-03 0.3019381391 0.0108894978 1556.6805 + 127 -154.1356201387 0.196E-03 0.3020776363 0.0108951128 1575.4522 + 134 -154.1355856523 0.186E-03 0.3018516386 0.0108896895 1595.2436 + 137 -154.1355762779 0.183E-03 0.3018177262 0.0108872748 1597.3079 + 138 -154.1356189702 0.187E-03 0.3020464146 0.0108952555 1614.5563 + 143 -154.1355511271 0.181E-03 0.3016601331 0.0108830130 1632.7310 + 144 -154.1355360601 0.180E-03 0.3015831286 0.0108800973 1649.1956 + 148 -154.1355451817 0.175E-03 0.3016246219 0.0108819131 1667.3498 + 154 -154.1355746954 0.173E-03 0.3017479822 0.0108891317 1669.1218 + 155 -154.1355613059 0.173E-03 0.3016787713 0.0108865395 1684.2607 + 158 -154.1355770576 0.170E-03 0.3017710315 0.0108893662 1690.3410 + 159 -154.1355924901 0.170E-03 0.3018681071 0.0108919538 1694.9466 + 160 -154.1355695824 0.170E-03 0.3017512128 0.0108873393 1700.3397 + 163 -154.1356270588 0.169E-03 0.3020430722 0.0108988186 1706.7431 + 166 -154.1356189482 0.166E-03 0.3020093420 0.0108971353 1707.7986 + 168 -154.1355756337 0.167E-03 0.3017781367 0.0108887933 1714.8885 + 169 -154.1355717327 0.166E-03 0.3017365891 0.0108887409 1736.3860 + 170 -154.1355284048 0.165E-03 0.3015091130 0.0108801194 1756.1836 + 176 -154.1354980317 0.162E-03 0.3013042260 0.0108754534 1767.5146 + 177 -154.1354970059 0.161E-03 0.3012857874 0.0108756575 1768.8457 + 180 -154.1354914525 0.160E-03 0.3012436793 0.0108750796 1771.0725 + 181 -154.1354902392 0.159E-03 0.3012285440 0.0108751205 1772.6546 + 184 -154.1354710391 0.157E-03 0.3011344186 0.0108712246 1784.1892 + 187 -154.1354352085 0.155E-03 0.3009364051 0.0108645584 1787.8485 + 188 -154.1354343455 0.155E-03 0.3009104080 0.0108650345 1800.4069 + 191 -154.1354128075 0.154E-03 0.3008135125 0.0108605063 1803.4013 + 192 -154.1354049175 0.153E-03 0.3008047062 0.0108580092 1818.6136 + 194 -154.1353955133 0.152E-03 0.3007505948 0.0108564015 1821.8489 + 197 -154.1353883698 0.151E-03 0.3006646838 0.0108565127 1851.1037 + 205 -154.1353322359 0.145E-03 0.3003863421 0.0108448466 1856.3455 + 207 -154.1353440762 0.144E-03 0.3004258920 0.0108477922 1865.1477 + 210 -154.1353378179 0.142E-03 0.3003966818 0.0108464222 1872.5552 + 217 -154.1353557123 0.141E-03 0.3005083828 0.0108490271 1884.2546 + 218 -154.1353494922 0.140E-03 0.3004663722 0.0108480480 1888.6111 + 221 -154.1353487801 0.135E-03 0.3004688246 0.0108475302 1915.3745 + 228 -154.1353822209 0.135E-03 0.3006404142 0.0108542081 1917.1746 + 231 -154.1353867809 0.135E-03 0.3006761225 0.0108547072 1934.8919 + 241 -154.1353615157 0.132E-03 0.3005628793 0.0108492263 1946.7425 + 242 -154.1353475594 0.132E-03 0.3004852304 0.0108466229 1975.2433 + 255 -154.1353657094 0.126E-03 0.3005720335 0.0108505935 1991.7316 + 261 -154.1354049561 0.123E-03 0.3007752720 0.0108583035 1993.0951 + 264 -154.1354209322 0.123E-03 0.3008869343 0.0108606042 2021.9977 + 276 -154.1354562710 0.119E-03 0.3011330507 0.0108657085 2028.7438 + 278 -154.1354465639 0.118E-03 0.3010893357 0.0108636787 2034.2424 + 286 -154.1354723810 0.115E-03 0.3012348817 0.0108686509 2044.9746 + 287 -154.1354741201 0.114E-03 0.3012360801 0.0108692609 2050.5596 + 288 -154.1354670933 0.114E-03 0.3012051288 0.0108677533 2052.5739 + 290 -154.1354590413 0.114E-03 0.3011596295 0.0108662900 2059.7717 + 293 -154.1354736691 0.114E-03 0.3012444271 0.0108688056 2064.6197 + 294 -154.1354841040 0.114E-03 0.3013066246 0.0108705642 2071.9758 + 300 -154.1354677708 0.113E-03 0.3012038710 0.0108676874 2076.3547 + 303 -154.1354687059 0.112E-03 0.3012078345 0.0108679491 2098.1742 + 310 -154.1354868344 0.111E-03 0.3012577643 0.0108728101 2103.9878 + 311 -154.1354818920 0.111E-03 0.3012368214 0.0108717314 2119.1656 + 319 -154.1354404498 0.110E-03 0.3009972153 0.0108643748 2125.0379 + 328 -154.1354116202 0.108E-03 0.3008519264 0.0108587450 2135.4388 + 329 -154.1354165931 0.108E-03 0.3008746235 0.0108597553 2148.2637 + 338 -154.1354206813 0.106E-03 0.3008881486 0.0108606571 2160.7050 + 343 -154.1354281708 0.105E-03 0.3009267097 0.0108620149 2178.3829 +========== ================= =========== =============== =============== ================= + n_d = 6358094 + Using pt2-matching weight in selection + # PT2 weight 0.9160740 1.091615 + # Total weight 0.9160740 1.142497 + +.. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8126.805136 s ] [ CPU TIME: 559536.195717 s ] <<<<< .. + +* Number of generators 4443756 + +.. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8126.814581 s ] [ CPU TIME: 559536.205086 s ] <<<<< .. + +* Number of selectors 4443756 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8751628 1.142645 + # Total weight 0.8751628 1.195905 +* Correlation ratio 0.9101264911170692 + +Summary at N_det = 4495852 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13997469 -154.07971145 +# Excit. (au) 0.00000000 0.06026324 +# Excit. (eV) 0.00000000 1.63984684 +# PT2 -0.05393570 0.00009764 -0.05572192 0.00010421 +# rPT2 -0.05338191 0.00009663 -0.05512312 0.00010309 +# +# E+PT2 -154.19391039 0.00009764 -154.13543337 0.00010421 +# E+rPT2 -154.19335660 0.00009663 -154.13483457 0.00010309 +# Excit. (au) 0.00000000 0.00013808 0.05847701 0.00014280 +# Excit. (eV) 0.00000000 0.00375730 1.59124123 0.00388590 +# ============ ============================= ============================= + + N_det = 4495852 + N_states = 2 + N_sop = 206229 + + * State 1 + < S^2 > = 1.194191180043864E-010 + E = -154.139974689406 + Variance = 0.294609876884529 + PT norm = 0.101853771954363 + PT2 = -5.393569993537520E-002 + rPT2 = -5.338190585548874E-002 + E+PT2 = -154.193910389341 +/- 9.763589540649581E-005 + E+rPT2 = -154.193356595262 +/- 9.663340205004882E-005 + + * State 2 + < S^2 > = 4.517975833249840E-012 + E = -154.079711452563 + Variance = 0.300948717135882 + PT norm = 0.104225974007583 + PT2 = -5.572192237413600E-002 + rPT2 = -5.512311699641712E-002 + E+PT2 = -154.135433374937 +/- 1.042123633050286E-004 + E+rPT2 = -154.134834569559 +/- 1.030924643332585E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.026323684307044E-002 1.63984684062588 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.847701440430964E-002 1.59124123335515 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.852202570216036E-002 1.59246605363431 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.228103371132 + Vee = 149.400678704003 + Vecp = 0.000000000000000E+000 + T = 154.237630370679 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.991888936268 + Vee = 149.272227805433 + Vecp = 0.000000000000000E+000 + T = 154.190130071228 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0581 -154.19965153 + -0.0643 -154.20068139 + -0.0711 -154.20007157 + -0.0791 -154.20032208 + -0.0926 -154.20150289 + -0.1259 -154.20019924 + -0.1788 -154.19943952 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0595 -154.13997169 0.05967984 1.62397191 + -0.0650 -154.14113790 0.05954350 1.62026175 + -0.0718 -154.14098888 0.05908269 1.60772258 + -0.0817 -154.14078470 0.05953738 1.62009523 + -0.0994 -154.14155452 0.05994838 1.63127907 + -0.1339 -154.14166054 0.05853870 1.59291990 + -0.1879 -154.14129072 0.05814880 1.58230993 + =========== =================== =================== =================== + +* Number of unique beta determinants 806387 +* Number of unique alpha determinants 806387 + +.. >>>>> [ RES MEM : 7.593876 GB ] [ VIRT MEM : 15.258430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8557.577019 s ] [ CPU TIME: 589338.738368 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 10833082 +* Number of threads for diagonalization 72 +* Memory(Gb) 16.74918653070927 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1395791577 0.000142 0.136E-02 -154.0793196502 0.000130 0.136E-02 + 2 -154.1454631665 0.000006 0.154E-03 -154.0851034571 0.000006 0.175E-03 + 3 -154.1456182303 0.000001 0.166E-04 -154.0852535645 0.000001 0.226E-04 + 4 -154.1456438231 0.000000 0.131E-05 -154.0852819919 0.000000 0.154E-05 + 5 -154.1456469083 0.000000 0.296E-06 -154.0852857582 0.000000 0.570E-06 + 6 -154.1456475382 0.000000 0.464E-07 -154.0852867645 0.000000 0.110E-06 + 7 -154.1456476776 0.000000 0.102E-07 -154.0852870136 0.000000 0.195E-07 + 8 -154.1456477086 0.000000 0.240E-08 -154.0852870613 0.000000 0.370E-08 + 9 -154.1456477157 0.000000 0.602E-09 -154.0852870712 0.000000 0.802E-09 + 10 -154.1456477174 0.000000 0.138E-09 -154.0852870734 0.000000 0.204E-09 + 11 -154.1456477177 0.000000 0.323E-10 -154.0852870740 0.000000 0.558E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.409031 GB ] [ VIRT MEM : 28.527611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13308.231676 s ] [ CPU TIME: 913393.791326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.432102 GB ] [ VIRT MEM : 16.097420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13309.356569 s ] [ CPU TIME: 913401.205267 s ] <<<<< .. + +* Energy of state 1 -154.1456477177234 +* S^2 of state 1 0.1114166517661547E-09 +* Energy of state 2 -154.0852870739830 +* S^2 of state 2 0.3198039129909874E-10 +* Saved determinants 10833082 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8751628 1.142645 + # Total weight 0.8751628 1.194476 + +.. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13477.980487 s ] [ CPU TIME: 915283.859920 s ] <<<<< .. + +* Number of generators 10706668 + +.. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13478.004822 s ] [ CPU TIME: 915285.608309 s ] <<<<< .. + +* Number of selectors 10706668 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1456477177234 +* PT2 Energy denominator -154.0852870739830 + +.. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13487.368240 s ] [ CPU TIME: 915624.208470 s ] <<<<< .. + +* Number of generators 10618767 + +.. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13487.391173 s ] [ CPU TIME: 915624.231294 s ] <<<<< .. + +* Number of selectors 10618767 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10905773 +* Number of fragmented tasks 7712 +* Number of threads for PT2 72 +* Memory (Gb) 11.98947655443102 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1952573588 0.139E-02 0.2773503931 0.0093277930 579.2367 + 4 -154.1946612304 0.110E-02 0.2727874455 0.0092555817 752.9025 + 5 -154.1945232343 0.924E-03 0.2712874865 0.0092547504 830.8932 + 6 -154.1957792659 0.152E-02 0.2778606817 0.0094980747 898.8134 + 7 -154.1957748637 0.127E-02 0.2783333257 0.0094810862 980.2244 + 8 -154.1953339031 0.118E-02 0.2755551806 0.0094079689 1064.4392 + 9 -154.1953388066 0.104E-02 0.2752929728 0.0094168828 1129.4075 + 10 -154.1951589121 0.942E-03 0.2743197182 0.0093818882 1133.0343 + 11 -154.1951299104 0.866E-03 0.2743757686 0.0093680008 1177.9314 + 12 -154.1951176763 0.819E-03 0.2745785641 0.0093585209 1228.8873 + 14 -154.1947325429 0.736E-03 0.2725772035 0.0092857005 1290.9105 + 15 -154.1945843679 0.679E-03 0.2715481800 0.0092658096 1345.5125 + 18 -154.1950430593 0.613E-03 0.2744691342 0.0093372296 1378.1687 + 19 -154.1949385351 0.589E-03 0.2738720071 0.0093175488 1471.5444 + 20 -154.1950744032 0.575E-03 0.2745609786 0.0093453691 1522.6995 + 23 -154.1949812608 0.511E-03 0.2743609805 0.0093168906 1590.0035 + 24 -154.1950013590 0.490E-03 0.2744632796 0.0093195729 1594.3929 + 25 -154.1948967343 0.441E-03 0.2739021398 0.0092996699 1608.0094 + 27 -154.1948219621 0.412E-03 0.2733720671 0.0092902011 1683.7260 + 28 -154.1946869069 0.418E-03 0.2726624576 0.0092642998 1783.1604 + 29 -154.1946405941 0.406E-03 0.2722890923 0.0092598861 1805.6811 + 30 -154.1946687600 0.393E-03 0.2724286593 0.0092652990 1871.8248 + 31 -154.1947699963 0.376E-03 0.2728656240 0.0092884822 1894.5994 + 32 -154.1947652981 0.364E-03 0.2728384560 0.0092869845 1945.3380 + 33 -154.1947731646 0.353E-03 0.2730191218 0.0092843335 1967.3951 + 34 -154.1947060042 0.333E-03 0.2727448497 0.0092689811 2030.6045 + 40 -154.1948966371 0.329E-03 0.2738254498 0.0093053116 2062.6082 + 41 -154.1949029040 0.320E-03 0.2739491100 0.0093048573 2110.2034 + 42 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=============== =============== ================= + +.. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17675.536126 s ] [ CPU TIME: 1203835.274560 s ] <<<<< .. + +* Number of generators 10622117 + +.. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17675.559280 s ] [ CPU TIME: 1203835.297605 s ] <<<<< .. + +* Number of selectors 10622117 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10942328 +* Number of fragmented tasks 8847 +* Number of threads for PT2 72 +* Memory (Gb) 11.98964216034859 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.115E-03 0.2775783980 0.0097080271 4153.4973 + 275 -154.1358967035 0.115E-03 0.2777073997 0.0097119913 4165.6838 + 276 -154.1358882196 0.115E-03 0.2776568590 0.0097105540 4179.6235 + 277 -154.1358896699 0.114E-03 0.2776716907 0.0097105445 4191.4887 + 284 -154.1359023121 0.111E-03 0.2777588008 0.0097124612 4193.2370 + 289 -154.1359239425 0.111E-03 0.2778943665 0.0097160780 4215.1892 + 290 -154.1359232727 0.110E-03 0.2778958836 0.0097158449 4228.0979 + 293 -154.1359252488 0.109E-03 0.2779073426 0.0097161814 4245.0839 + 297 -154.1359348940 0.109E-03 0.2779763947 0.0097175756 4268.0335 + 299 -154.1359319639 0.108E-03 0.2779628399 0.0097169818 4269.4433 + 302 -154.1359245293 0.108E-03 0.2779383253 0.0097151805 4272.7113 + 303 -154.1359129433 0.108E-03 0.2778703776 0.0097131436 4285.5723 + 305 -154.1359164449 0.107E-03 0.2779048594 0.0097133794 4294.0068 + 308 -154.1359154407 0.107E-03 0.2778979922 0.0097131863 4305.0921 + 310 -154.1359146319 0.106E-03 0.2778928668 0.0097129883 4322.3619 + 313 -154.1359055595 0.105E-03 0.2778441240 0.0097113263 4342.6810 + 314 -154.1359010894 0.104E-03 0.2778160001 0.0097105460 4357.2637 + 316 -154.1358943505 0.104E-03 0.2777867682 0.0097090083 4363.7167 + 323 -154.1359263300 0.104E-03 0.2779558709 0.0097150338 4364.7231 + 325 -154.1359300776 0.103E-03 0.2779781611 0.0097156362 4366.7408 + 328 -154.1359423665 0.102E-03 0.2780524075 0.0097176477 4388.4957 + 329 -154.1359340934 0.102E-03 0.2780073463 0.0097161168 4393.1311 + 330 -154.1359457881 0.103E-03 0.2780687490 0.0097183364 4475.3636 + 354 -154.1359459876 0.986E-04 0.2780254319 0.0097194812 4513.0564 + 355 -154.1359537436 0.987E-04 0.2780665123 0.0097209424 4544.3305 + 356 -154.1359516824 0.984E-04 0.2780543062 0.0097205681 4547.4902 + 360 -154.1359464802 0.975E-04 0.2780142343 0.0097199150 4568.5811 + 367 -154.1359462045 0.959E-04 0.2780567796 0.0097187620 4575.6082 + 369 -154.1359432796 0.954E-04 0.2780556574 0.0097178646 4579.2526 + 370 -154.1359519561 0.955E-04 0.2781093806 0.0097192820 4583.9608 +========== ================= =========== =============== =============== ================= + n_d = 15320291 + Using pt2-matching weight in selection + # PT2 weight 0.8751628 1.142645 + # Total weight 0.8751628 1.194476 + +.. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22307.152244 s ] [ CPU TIME: 1518649.461227 s ] <<<<< .. + +* Number of generators 10706668 + +.. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22307.174739 s ] [ CPU TIME: 1518649.483608 s ] <<<<< .. + +* Number of selectors 10706668 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.8354809 1.196915 + # Total weight 0.8354809 1.251209 +* Correlation ratio 0.9185002298353637 + +Summary at N_det = 10833082 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14564772 -154.08528707 +# Excit. (au) 0.00000000 0.06036064 +# Excit. (eV) 0.00000000 1.64249742 +# PT2 -0.04891872 0.00009358 -0.05066488 0.00009552 +# rPT2 -0.04847023 0.00009273 -0.05017720 0.00009460 +# +# E+PT2 -154.19456643 0.00009358 -154.13595196 0.00009552 +# E+rPT2 -154.19411795 0.00009273 -154.13546427 0.00009460 +# Excit. (au) 0.00000000 0.00013235 0.05861448 0.00013373 +# Excit. (eV) 0.00000000 0.00360140 1.59498180 0.00363891 +# ============ ============================= ============================= + + N_det = 10833082 + N_states = 2 + N_sop = 415117 + + * State 1 + < S^2 > = 1.114166517661547E-010 + E = -154.145647717723 + Variance = 0.271736321790256 + PT norm = 9.619147341944852E-002 + PT2 = -4.891871614787226E-002 + rPT2 = -4.847023081755810E-002 + E+PT2 = -154.194566433871 +/- 9.358474914632850E-005 + E+rPT2 = -154.194117948541 +/- 9.272676695794917E-005 + + * State 2 + < S^2 > = 3.198039129909874E-011 + E = -154.085287073983 + Variance = 0.278109380607420 + PT norm = 9.858641882444366E-002 + PT2 = -5.066488209237151E-002 + rPT2 = -5.017719577781047E-002 + E+PT2 = -154.135951956075 +/- 9.552430604205631E-005 + E+rPT2 = -154.135464269761 +/- 9.460481516710044E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.036064374038119E-002 1.64249741834420 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.861447779588194E-002 1.59498180422688 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.865367878013217E-002 1.59604851775805 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.233140156234 + Vee = 149.387635837092 + Vecp = 0.000000000000000E+000 + T = 154.250036994373 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.989514489489 + Vee = 149.254729430108 + Vecp = 0.000000000000000E+000 + T = 154.199678378353 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0534 -154.20163127 + -0.0581 -154.20072358 + -0.0643 -154.20087772 + -0.0711 -154.20039631 + -0.0791 -154.20047881 + -0.0926 -154.20134852 + -0.1259 -154.20030900 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0551 -154.14185268 0.05977858 1.62665870 + -0.0595 -154.14104253 0.05968105 1.62400484 + -0.0650 -154.14126810 0.05960962 1.62206107 + -0.0718 -154.14112069 0.05927563 1.61297263 + -0.0817 -154.14092058 0.05955823 1.62066274 + -0.0994 -154.14148901 0.05985951 1.62886077 + -0.1339 -154.14160873 0.05870027 1.59731640 + =========== =================== =================== =================== + +* Number of unique beta determinants 1461506 +* Number of unique alpha determinants 1461506 + +.. >>>>> [ RES MEM : 15.437740 GB ] [ VIRT MEM : 24.180107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24755.038127 s ] [ CPU TIME: 1688616.157261 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 26081972 +* Number of threads for diagonalization 72 +* Memory(Gb) 38.90763868018985 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1449403034 0.000344 0.200E-02 -154.0846269969 0.000302 0.198E-02 + 2 -154.1535423737 0.000019 0.332E-03 -154.0931431576 0.000015 0.370E-03 + 3 -154.1538512104 0.000004 0.286E-04 -154.0934344225 0.000003 0.373E-04 + 4 -154.1539022883 0.000001 0.303E-05 -154.0934890130 0.000000 0.315E-05 + 5 -154.1539094642 0.000000 0.779E-06 -154.0934966476 0.000000 0.107E-05 + 6 -154.1539112891 0.000000 0.154E-06 -154.0934987171 0.000000 0.223E-06 + 7 -154.1539117762 0.000000 0.436E-07 -154.0934992354 0.000000 0.418E-07 + 8 -154.1539119068 0.000000 0.119E-07 -154.0934993412 0.000000 0.836E-08 + 9 -154.1539119422 0.000000 0.337E-08 -154.0934993651 0.000000 0.217E-08 + 10 -154.1539119514 0.000000 0.796E-09 -154.0934993713 0.000000 0.637E-09 + 11 -154.1539119536 0.000000 0.159E-09 -154.0934993731 0.000000 0.190E-09 + 12 -154.1539119541 0.000000 0.307E-10 -154.0934993736 0.000000 0.486E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.019794 GB ] [ VIRT MEM : 54.108509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54253.621364 s ] [ CPU TIME: 3727812.549499 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.231178 GB ] [ VIRT MEM : 23.987396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54256.578472 s ] [ CPU TIME: 3727819.160089 s ] <<<<< .. + +* Energy of state 1 -154.1539119541011 +* S^2 of state 1 0.1415313974349375E-10 +* Energy of state 2 -154.0934993735734 +* S^2 of state 2 0.3337921177850083E-11 +* Saved determinants 26081972 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8354809 1.196915 + # Total weight 0.8354809 1.249179 + +.. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54666.732635 s ] [ CPU TIME: 3732197.609980 s ] <<<<< .. + +* Number of generators 25813064 + +.. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54666.788998 s ] [ CPU TIME: 3732201.658499 s ] <<<<< .. + +* Number of selectors 25813064 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1539119541011 +* PT2 Energy denominator -154.0934993735734 + +.. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54690.563750 s ] [ CPU TIME: 3733052.205849 s ] <<<<< .. + +* Number of generators 25599431 + +.. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54690.616982 s ] [ CPU TIME: 3733052.258895 s ] <<<<< .. + +* Number of selectors 25599431 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 25890726 +* Number of fragmented tasks 7930 +* Number of threads for PT2 72 +* Memory (Gb) 15.94350299749523 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1979262941 0.546E-03 0.2500807353 0.0081073365 1135.3874 + 4 -154.1972708137 0.784E-03 0.2466757804 0.0079858734 1357.8681 + 5 -154.1966365623 0.101E-02 0.2426762027 0.0078897778 1562.0404 + 6 -154.1960919530 0.995E-03 0.2393101852 0.0077976278 1763.2514 + 7 -154.1956703260 0.942E-03 0.2372864408 0.0077124905 1930.3522 + 8 -154.1957937693 0.818E-03 0.2378358767 0.0077380832 2085.3283 + 9 -154.1958759208 0.727E-03 0.2375579251 0.0077815003 2227.3468 + 10 -154.1961510621 0.695E-03 0.2390565711 0.0078372925 2362.0743 + 12 -154.1956334236 0.675E-03 0.2361020345 0.0077454349 2482.7662 + 14 -154.1960063843 0.659E-03 0.2384348784 0.0078052347 2668.1932 + 15 -154.1962824403 0.681E-03 0.2402311412 0.0078498394 2689.3033 + 17 -154.1964540492 0.675E-03 0.2407142661 0.0078971813 2759.1162 + 18 -154.1963484898 0.608E-03 0.2405533082 0.0078623764 2836.1763 + 19 -154.1962753114 0.579E-03 0.2402020870 0.0078481391 3000.8622 + 20 -154.1963026658 0.550E-03 0.2403635892 0.0078533266 3085.4212 + 21 -154.1960184507 0.591E-03 0.2389811546 0.0077938502 3148.7583 + 23 -154.1958995158 0.545E-03 0.2385283356 0.0077658148 3151.7591 + 24 -154.1958366167 0.525E-03 0.2381861508 0.0077533881 3279.6883 + 25 -154.1958378264 0.486E-03 0.2381768800 0.0077538724 3300.3527 + 26 -154.1957735855 0.471E-03 0.2379337664 0.0077387345 3330.9742 + 27 -154.1956181765 0.480E-03 0.2371492901 0.0077075755 3475.6862 + 28 -154.1957138454 0.465E-03 0.2378288550 0.0077208551 3604.4382 + 29 -154.1956539138 0.452E-03 0.2373974548 0.0077123486 3675.9867 + 30 -154.1958721825 0.489E-03 0.2386887858 0.0077501791 3753.9646 + 32 -154.1957885713 0.482E-03 0.2383494168 0.0077305710 3919.6153 + 34 -154.1958112072 0.467E-03 0.2384713359 0.0077352806 4044.5186 + 35 -154.1959015730 0.463E-03 0.2389004672 0.0077534249 4084.1052 + 39 -154.1960180540 0.435E-03 0.2396634615 0.0077709296 4187.0328 + 41 -154.1960011266 0.419E-03 0.2396107861 0.0077664592 4312.6777 + 42 -154.1959421634 0.411E-03 0.2393346933 0.0077535123 4326.3392 + 43 -154.1959134275 0.403E-03 0.2391185572 0.0077497540 4463.2578 + 44 -154.1958256373 0.403E-03 0.2386040729 0.0077341796 4503.6142 + 47 -154.1957095261 0.393E-03 0.2380571450 0.0077098022 4602.8338 + 49 -154.1956607506 0.368E-03 0.2376961311 0.0077035159 4610.7446 + 50 -154.1956381487 0.362E-03 0.2375531592 0.0076997051 4726.9463 + 51 -154.1956260301 0.355E-03 0.2375399550 0.0076957437 4745.0302 + 53 -154.1955852823 0.339E-03 0.2372910779 0.0076882625 4746.2833 + 54 -154.1955802378 0.332E-03 0.2371879158 0.0076891027 4881.1241 + 58 -154.1956144520 0.306E-03 0.2373696393 0.0076947344 4912.3975 + 59 -154.1956154699 0.301E-03 0.2373884257 0.0076944893 4917.8437 + 60 -154.1955709681 0.299E-03 0.2371382281 0.0076862537 5025.4837 + 67 -154.1955078711 0.270E-03 0.2367766979 0.0076758253 5061.1542 + 69 -154.1955008992 0.258E-03 0.2367251717 0.0076750782 5103.6882 + 71 -154.1954482441 0.256E-03 0.2364167298 0.0076653342 5123.7656 + 73 -154.1954571924 0.253E-03 0.2363932936 0.0076688558 5150.5952 + 74 -154.1954679029 0.250E-03 0.2364556702 0.0076708201 5204.1843 + 75 -154.1954625852 0.247E-03 0.2363969435 0.0076707290 5219.7711 + 76 -154.1954031106 0.251E-03 0.2360839251 0.0076594915 5227.5176 + 77 -154.1953621470 0.251E-03 0.2358563484 0.0076518167 5250.3633 + 78 -154.1953536281 0.248E-03 0.2358307241 0.0076497754 5272.3434 + 80 -154.1953559646 0.243E-03 0.2358903256 0.0076491195 5332.1960 + 83 -154.1954682943 0.255E-03 0.2365226622 0.0076694351 5378.5077 + 84 -154.1954719416 0.252E-03 0.2365285584 0.0076703250 5394.7100 + 85 -154.1954815173 0.249E-03 0.2365921525 0.0076717469 5398.4171 + 86 -154.1954986848 0.247E-03 0.2366997578 0.0076744876 5450.5692 + 87 -154.1955245347 0.245E-03 0.2368961801 0.0076775200 5458.4907 + 89 -154.1954811903 0.241E-03 0.2365725324 0.0076722761 5486.1954 + 91 -154.1954916634 0.237E-03 0.2365791197 0.0076758737 5567.0233 + 92 -154.1954801776 0.235E-03 0.2364982543 0.0076743134 5590.2493 + 93 -154.1954939398 0.233E-03 0.2365766287 0.0076766830 5597.7233 + 94 -154.1955231130 0.232E-03 0.2367666646 0.0076812998 5602.7201 + 96 -154.1955021598 0.229E-03 0.2366412093 0.0076778453 5621.3092 + 97 -154.1955200046 0.227E-03 0.2367059246 0.0076822983 5659.1706 + 98 -154.1955509378 0.227E-03 0.2368686925 0.0076882461 5673.5954 + 101 -154.1955323809 0.218E-03 0.2367368211 0.0076858016 5679.5527 + 103 -154.1955547545 0.215E-03 0.2368627144 0.0076897131 5728.7949 + 104 -154.1955470328 0.213E-03 0.2368097264 0.0076885310 5753.8526 + 105 -154.1955599414 0.212E-03 0.2369005099 0.0076901644 5795.8793 + 107 -154.1955420255 0.209E-03 0.2368469170 0.0076855416 5812.2729 + 109 -154.1955440159 0.205E-03 0.2369231581 0.0076839707 5815.0971 + 111 -154.1955179758 0.203E-03 0.2367941201 0.0076788893 5873.5830 + 113 -154.1955083543 0.200E-03 0.2366931599 0.0076782883 5908.0857 + 114 -154.1955058698 0.198E-03 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=============== =============== ================= + Samples Energy Stat. 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0.232E-03 0.2440201950 0.0081360064 6437.2209 + 124 -154.1368950108 0.232E-03 0.2438335163 0.0081317648 6446.6012 + 125 -154.1368403574 0.230E-03 0.2434931136 0.0081226132 6502.2349 + 126 -154.1368299943 0.228E-03 0.2434268775 0.0081209430 6534.0897 + 128 -154.1368573619 0.226E-03 0.2436490360 0.0081241548 6554.0979 + 129 -154.1368224964 0.227E-03 0.2434285901 0.0081184510 6585.3849 + 131 -154.1368320028 0.223E-03 0.2434776596 0.0081201935 6606.8689 + 134 -154.1367962456 0.219E-03 0.2432533206 0.0081143248 6644.1619 + 136 -154.1367718436 0.217E-03 0.2431262746 0.0081093953 6649.3159 + 137 -154.1367683351 0.215E-03 0.2431433485 0.0081075737 6685.5913 + 138 -154.1367788784 0.213E-03 0.2431911625 0.0081098423 6695.2568 + 139 -154.1367671811 0.212E-03 0.2431253675 0.0081076529 6759.0449 + 142 -154.1367750310 0.209E-03 0.2432235578 0.0081074837 6781.8909 + 144 -154.1367550724 0.207E-03 0.2431107282 0.0081038166 6808.2988 + 145 -154.1367588767 0.205E-03 0.2431271034 0.0081045413 6814.2189 + 146 -154.1367502810 0.202E-03 0.2430844858 0.0081027419 6815.3459 + 147 -154.1367643353 0.201E-03 0.2431509949 0.0081056544 6862.6366 + 148 -154.1367679020 0.200E-03 0.2431811334 0.0081060588 6877.0505 + 150 -154.1367568313 0.198E-03 0.2431202444 0.0081039608 6898.7123 + 151 -154.1367499193 0.197E-03 0.2430811663 0.0081025584 6913.1071 + 152 -154.1367295711 0.197E-03 0.2429713849 0.0080987777 6961.8539 + 153 -154.1367183314 0.196E-03 0.2429178464 0.0080964731 6964.4044 + 154 -154.1367180042 0.195E-03 0.2429129156 0.0080963570 7036.8599 + 156 -154.1367234664 0.192E-03 0.2429418014 0.0080974329 7038.4352 + 157 -154.1367201217 0.191E-03 0.2429349457 0.0080964845 7053.6669 + 158 -154.1367145770 0.190E-03 0.2429111191 0.0080952374 7080.6965 + 159 -154.1367281255 0.189E-03 0.2429809487 0.0080979918 7107.8229 + 160 -154.1367062144 0.189E-03 0.2428552994 0.0080941124 7145.3723 + 163 -154.1367434985 0.189E-03 0.2430225706 0.0081020753 7199.5172 + 165 -154.1367756668 0.193E-03 0.2432527184 0.0081065793 7205.2519 + 168 -154.1367525468 0.191E-03 0.2431091487 0.0081025449 7216.5089 + 169 -154.1367657877 0.190E-03 0.2431761348 0.0081052170 7237.5520 + 170 -154.1367507178 0.190E-03 0.2430925641 0.0081024007 7253.2191 + 171 -154.1367712100 0.189E-03 0.2431665100 0.0081074581 7272.9129 + 172 -154.1367655614 0.188E-03 0.2431467463 0.0081061161 7323.2725 + 174 -154.1367765247 0.187E-03 0.2432498387 0.0081069251 7330.1989 + 175 -154.1367636261 0.186E-03 0.2431954614 0.0081041415 7359.7975 + 177 -154.1367316791 0.186E-03 0.2429847946 0.0080991275 7394.3177 + 180 -154.1367070754 0.183E-03 0.2428987808 0.0080932858 7419.9066 + 181 -154.1367234015 0.182E-03 0.2430001880 0.0080958512 7484.8591 + 182 -154.1367064406 0.182E-03 0.2429105094 0.0080925777 7494.2259 + 186 -154.1366688702 0.180E-03 0.2427070904 0.0080855497 7506.2759 + 188 -154.1366633138 0.175E-03 0.2426727426 0.0080844927 7545.3331 + 189 -154.1366565713 0.174E-03 0.2426319767 0.0080834000 7550.6649 + 191 -154.1366490917 0.172E-03 0.2426280528 0.0080810490 7604.9450 + 194 -154.1366477820 0.173E-03 0.2425935326 0.0080814575 7616.6591 + 195 -154.1366580080 0.173E-03 0.2426655486 0.0080828675 7622.5148 + 196 -154.1366683992 0.172E-03 0.2427349932 0.0080845314 7637.5649 + 197 -154.1366725380 0.171E-03 0.2427518196 0.0080854847 7659.6729 + 198 -154.1366677246 0.171E-03 0.2427090000 0.0080849953 7703.6731 + 201 -154.1366765071 0.169E-03 0.2427720148 0.0080862195 7727.1561 + 202 -154.1366761456 0.168E-03 0.2427661503 0.0080862749 7735.5555 + 207 -154.1366992478 0.168E-03 0.2429178427 0.0080898029 7763.2679 + 212 -154.1366906101 0.163E-03 0.2428151238 0.0080897309 7768.2919 + 213 -154.1366898047 0.162E-03 0.2428054274 0.0080895876 7794.0353 + 214 -154.1366865334 0.161E-03 0.2428007437 0.0080886622 7814.4839 + 215 -154.1366984811 0.161E-03 0.2428770080 0.0080905817 7847.3565 + 216 -154.1366951467 0.160E-03 0.2428564585 0.0080900198 7873.7544 + 218 -154.1367091944 0.159E-03 0.2429333277 0.0080926649 7894.7579 + 221 -154.1367058172 0.159E-03 0.2429011604 0.0080924257 7906.7220 + 222 -154.1367120525 0.159E-03 0.2429469735 0.0080932484 7924.4509 + 224 -154.1367177505 0.157E-03 0.2429780632 0.0080943329 7959.9763 + 226 -154.1367172252 0.156E-03 0.2429629846 0.0080945814 8004.3800 + 227 -154.1367051191 0.156E-03 0.2429016722 0.0080921999 8017.0590 + 229 -154.1367127707 0.155E-03 0.2429475066 0.0080934201 8042.5113 + 231 -154.1367152323 0.154E-03 0.2429642120 0.0080936973 8060.6439 + 232 -154.1366976492 0.153E-03 0.2428814457 0.0080899107 8085.1146 + 234 -154.1366789779 0.153E-03 0.2427927642 0.0080860480 8096.2376 + 239 -154.1366998256 0.151E-03 0.2429295520 0.0080891119 8128.0182 + 241 -154.1367030559 0.150E-03 0.2429570133 0.0080894271 8143.7800 + 242 -154.1366995488 0.150E-03 0.2429452952 0.0080885879 8160.9750 + 244 -154.1366849666 0.149E-03 0.2428759299 0.0080855780 8195.4730 + 248 -154.1366902576 0.146E-03 0.2428652873 0.0080877192 8237.1404 + 251 -154.1366963768 0.145E-03 0.2428985858 0.0080888463 8253.2001 + 252 -154.1367142941 0.145E-03 0.2430127885 0.0080917009 8268.0219 + 253 -154.1367129634 0.145E-03 0.2430088889 0.0080913576 8269.0921 + 258 -154.1367786337 0.146E-03 0.2433988266 0.0081026119 8381.9911 + 264 -154.1368023512 0.142E-03 0.2435427868 0.0081067543 8420.6179 + 268 -154.1368000310 0.141E-03 0.2435261207 0.0081065525 8440.4319 + 271 -154.1368060923 0.140E-03 0.2435659070 0.0081074527 8478.4204 + 275 -154.1368085968 0.138E-03 0.2436208143 0.0081066917 8509.0673 + 280 -154.1368055090 0.137E-03 0.2436324429 0.0081054212 8571.0269 + 284 -154.1368141734 0.136E-03 0.2436804851 0.0081071912 8621.0051 + 287 -154.1368163157 0.134E-03 0.2436893720 0.0081076110 8641.7416 + 293 -154.1368344923 0.131E-03 0.2437861690 0.0081111524 8660.3750 + 296 -154.1368510927 0.130E-03 0.2438742912 0.0081142558 8682.0295 + 298 -154.1368473606 0.130E-03 0.2438578672 0.0081134609 8688.2272 + 299 -154.1368621249 0.130E-03 0.2439436784 0.0081161273 8698.2980 + 302 -154.1368512004 0.129E-03 0.2438837725 0.0081141145 8732.7101 + 306 -154.1368650607 0.129E-03 0.2439595533 0.0081167040 8756.4962 + 307 -154.1368588789 0.128E-03 0.2439251951 0.0081155106 8793.4299 + 310 -154.1368660363 0.127E-03 0.2439427428 0.0081173880 8806.8693 + 311 -154.1368641308 0.127E-03 0.2439221895 0.0081173209 8841.5960 + 312 -154.1368493264 0.127E-03 0.2438334597 0.0081147539 8860.1807 + 316 -154.1368488537 0.126E-03 0.2438461642 0.0081141550 8861.7640 + 317 -154.1368430075 0.126E-03 0.2438121029 0.0081130909 8907.5349 + 322 -154.1368495644 0.124E-03 0.2438428519 0.0081143953 8932.2853 + 325 -154.1368296533 0.124E-03 0.2437260189 0.0081109630 8987.6131 + 331 -154.1368201182 0.122E-03 0.2436749456 0.0081091875 9001.3969 + 335 -154.1368222293 0.120E-03 0.2436701457 0.0081099213 9058.8306 + 342 -154.1368272400 0.119E-03 0.2437204211 0.0081102157 9071.2579 + 346 -154.1368326833 0.118E-03 0.2437655479 0.0081107546 9099.1519 + 350 -154.1368467470 0.116E-03 0.2438509359 0.0081132055 9120.7360 + 356 -154.1368650176 0.115E-03 0.2439774738 0.0081159152 9147.3322 + 359 -154.1368443389 0.115E-03 0.2438651887 0.0081120573 9150.3102 + 360 -154.1368473800 0.115E-03 0.2438899759 0.0081123910 9183.0682 + 361 -154.1368411556 0.115E-03 0.2438499540 0.0081113916 9200.7859 + 364 -154.1368482473 0.114E-03 0.2438990501 0.0081124916 9243.5085 + 371 -154.1368783976 0.114E-03 0.2440931837 0.0081171254 9257.3416 + 372 -154.1368726562 0.113E-03 0.2440528905 0.0081163202 9296.9209 + 374 -154.1368856454 0.113E-03 0.2441290666 0.0081185573 9303.7640 + 378 -154.1368959544 0.113E-03 0.2441978485 0.0081200615 9322.7399 + 380 -154.1369114167 0.113E-03 0.2442882166 0.0081227384 9336.8115 + 382 -154.1369163188 0.112E-03 0.2443331217 0.0081232198 9341.8551 + 383 -154.1369171063 0.112E-03 0.2443345450 0.0081234162 9420.0509 + 390 -154.1369068223 0.110E-03 0.2442812718 0.0081214385 9458.1701 + 397 -154.1369108317 0.110E-03 0.2442999442 0.0081224130 9472.1306 + 401 -154.1369009567 0.109E-03 0.2442596640 0.0081202500 9488.7415 + 405 -154.1368926363 0.108E-03 0.2442149667 0.0081186998 9490.2649 + 406 -154.1368907777 0.108E-03 0.2441941778 0.0081186329 9554.9748 + 414 -154.1369192593 0.108E-03 0.2443714981 0.0081234183 9588.9015 + 415 -154.1369140697 0.108E-03 0.2443316034 0.0081227633 9598.1002 + 421 -154.1369313950 0.107E-03 0.2444179937 0.0081262475 9606.3266 + 423 -154.1369238893 0.106E-03 0.2443782913 0.0081248229 9639.3596 + 428 -154.1369273865 0.105E-03 0.2443789006 0.0081260198 9659.3357 + 432 -154.1369206439 0.105E-03 0.2443383397 0.0081248157 9698.8335 + 438 -154.1369131959 0.104E-03 0.2442781712 0.0081238691 9710.0561 + 442 -154.1369087887 0.103E-03 0.2442537336 0.0081229814 9727.2583 + 444 -154.1369008695 0.103E-03 0.2441942061 0.0081219332 9798.6176 + 452 -154.1368907869 0.100E-03 0.2441571161 0.0081197240 9801.5678 + 454 -154.1368889399 0.100E-03 0.2441473292 0.0081193574 9825.5739 + 462 -154.1368898992 0.991E-04 0.2441556744 0.0081194279 9832.6369 + 463 -154.1368931328 0.989E-04 0.2441704128 0.0081201384 9838.0986 + 473 -154.1368833025 0.970E-04 0.2441339560 0.0081177949 9872.6834 + 474 -154.1368817692 0.968E-04 0.2441254048 0.0081175191 9882.4641 + 479 -154.1368739334 0.960E-04 0.2440786056 0.0081162197 9897.1019 + 482 -154.1368851642 0.956E-04 0.2441384589 0.0081183892 9916.2809 + 484 -154.1368828376 0.953E-04 0.2441230610 0.0081180215 9965.6269 + 491 -154.1368880728 0.943E-04 0.2441645606 0.0081187081 10026.4321 + 497 -154.1368923000 0.936E-04 0.2441952639 0.0081193251 10056.8359 + 515 -154.1369063807 0.906E-04 0.2442952822 0.0081212291 10069.8579 + 519 -154.1369125019 0.902E-04 0.2443326087 0.0081222819 10080.8261 + 520 -154.1369097083 0.900E-04 0.2443116897 0.0081218764 10093.2249 + 522 -154.1369100721 0.900E-04 0.2443110540 0.0081220003 10104.2514 + 528 -154.1368986558 0.892E-04 0.2442499148 0.0081198847 10145.5777 + 534 -154.1369089773 0.891E-04 0.2443121663 0.0081215881 10150.3529 + 536 -154.1369080602 0.887E-04 0.2442998940 0.0081216133 10188.6540 + 541 -154.1369023692 0.882E-04 0.2442581077 0.0081208115 10217.6964 + 548 -154.1369042391 0.874E-04 0.2442661833 0.0081212666 10250.8316 + 558 -154.1369148768 0.871E-04 0.2443262499 0.0081232232 10266.1046 + 559 -154.1369117539 0.870E-04 0.2443111905 0.0081226214 10291.6869 + 564 -154.1369110736 0.863E-04 0.2443029395 0.0081226734 10307.6467 + 565 -154.1369142636 0.862E-04 0.2443242565 0.0081231504 10372.9729 +========== ================= =========== =============== =============== ================= + n_d = 36885478 + Using pt2-matching weight in selection + # PT2 weight 0.8354809 1.196915 + # Total weight 0.8354809 1.249179 + +.. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75271.951371 s ] [ CPU TIME: 5182272.134859 s ] <<<<< .. + +* Number of generators 25813064 + +.. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75272.005175 s ] [ CPU TIME: 5182272.188480 s ] <<<<< .. + +* Number of selectors 25813064 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7966635 1.255235 + # Total weight 0.7966635 1.310046 +* Correlation ratio 0.9310163538848063 + +Summary at N_det = 26081972 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15391195 -154.09349937 +# Excit. (au) 0.00000000 0.06041258 +# Excit. (eV) 0.00000000 1.64391069 +# PT2 -0.04140122 0.00008043 -0.04341298 0.00008347 +# rPT2 -0.04108733 0.00007982 -0.04306317 0.00008280 +# +# E+PT2 -154.19531318 0.00008043 -154.13691235 0.00008347 +# E+rPT2 -154.19499929 0.00007982 -154.13656254 0.00008280 +# Excit. (au) 0.00000000 0.00011374 0.05840083 0.00011591 +# Excit. (eV) 0.00000000 0.00309505 1.58916805 0.00315410 +# ============ ============================= ============================= + + N_det = 26081972 + N_states = 2 + N_sop = 975509 + + * State 1 + < S^2 > = 1.415313974349375E-011 + E = -154.153911954101 + Variance = 0.235675310193120 + PT norm = 8.740439227344741E-002 + PT2 = -4.140122178363044E-002 + rPT2 = -4.108733395412469E-002 + E+PT2 = -154.195313175885 +/- 8.042690294771027E-005 + E+rPT2 = -154.194999288055 +/- 7.981713770619009E-005 + + * State 2 + < S^2 > = 3.337921177850083E-012 + E = -154.093499373573 + Variance = 0.244297887224635 + PT norm = 9.012868862538136E-002 + PT2 = -4.341297588031542E-002 + rPT2 = -4.306316600934597E-002 + E+PT2 = -154.136912349454 +/- 8.346781967696280E-005 + E+rPT2 = -154.136562539583 +/- 8.279525884372724E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.041258052769649E-002 1.64391069086411 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.840082643101151E-002 1.58916805219444 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.843674847247371E-002 1.59014554111283 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.244297551086 + Vee = 149.371110300159 + Vecp = 0.000000000000000E+000 + T = 154.269455689780 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.984822854453 + Vee = 149.227998802696 + Vecp = 0.000000000000000E+000 + T = 154.213505071140 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0485 -154.19990412 + -0.0534 -154.20047020 + -0.0581 -154.20040852 + -0.0643 -154.20058561 + -0.0711 -154.20036701 + -0.0791 -154.20043117 + -0.0926 -154.20109624 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0502 -154.14321067 0.05669346 1.54270812 + -0.0551 -154.14274478 0.05772542 1.57078932 + -0.0595 -154.14214428 0.05826424 1.58545132 + -0.0650 -154.14195149 0.05863413 1.59551653 + -0.0718 -154.14166607 0.05870094 1.59733447 + -0.0817 -154.14135884 0.05907233 1.60744064 + -0.0994 -154.14164367 0.05945257 1.61778756 + =========== =================== =================== =================== + +* Number of unique beta determinants 2621494 +* Number of unique alpha determinants 2621494 + +.. >>>>> [ RES MEM : 34.048370 GB ] [ VIRT MEM : 44.795715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88508.467826 s ] [ CPU TIME: 6097424.622688 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 62533730 +* Number of threads for diagonalization 72 +* Memory(Gb) 90.67686670646071 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1357795178 0.029007 0.198E-01 -154.0902922463 0.000954 0.339E-02 + 2 -154.1593771866 0.007734 0.158E-02 -154.1026728316 0.000055 0.711E-03 + 3 -154.1627414577 0.003525 0.282E-03 -154.1033896047 0.000010 0.806E-04 + 4 -154.1633805883 0.001775 0.176E-03 -154.1035145870 0.000001 0.800E-05 + 5 -154.1636467441 0.000418 0.508E-04 -154.1035336023 0.000000 0.161E-05 + 6 -154.1637259547 0.000108 0.105E-04 -154.1035372921 0.000000 0.344E-06 + 7 -154.1637488042 0.000019 0.267E-05 -154.1035381283 0.000000 0.787E-07 + 8 -154.1637550469 0.000003 0.535E-06 -154.1035383293 0.000000 0.177E-07 + 9 -154.1637563779 0.000001 0.111E-06 -154.1035383755 0.000000 0.385E-08 + 10 -154.1637566620 0.000000 0.275E-07 -154.1035383865 0.000000 0.102E-08 + 11 -154.1637567329 0.000000 0.745E-08 -154.1035383893 0.000000 0.273E-09 + 12 -154.1637567533 0.000000 0.241E-08 -154.1035383901 0.000000 0.715E-10 + 13 -154.1637567599 0.000000 0.844E-09 -154.1035383903 0.000000 0.193E-10 + 14 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11 + 1 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11 + 2 -154.1637567628 0.000000 0.129E-09 -154.1035383904 0.000000 0.253E-11 + 3 -154.1637567632 0.000000 0.488E-10 -154.1035383904 0.000000 0.965E-12 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 105.807537 GB ] [ VIRT MEM : 116.543240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313876.728864 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.591129 GB ] [ VIRT MEM : 44.325447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313884.188412 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1637567632059 +* S^2 of state 1 0.7594544833967028E-10 +* Energy of state 2 -154.1035383903823 +* S^2 of state 2 0.1447677260279733E-11 +* Saved determinants 62533730 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7966635 1.255235 + # Total weight 0.7966635 1.308738 + +.. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314888.094114 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 61900366 + +.. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314888.233046 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 61900366 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1637567632059 +* PT2 Energy denominator -154.1035383903823 + +.. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314948.083100 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 61340904 + +.. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314948.210220 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 61340904 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 61641797 +* Number of fragmented tasks 8301 +* Number of threads for PT2 72 +* Memory (Gb) 25.39200218051672 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1962252377 0.138E-02 0.1911279007 0.0058091049 70299.0225 + 4 -154.1968935233 0.126E-02 0.1952824358 0.0059156588 88051.8313 + 5 -154.1963963070 0.953E-03 0.1923213736 0.0058252048 ********** + 6 -154.1959352392 0.899E-03 0.1899002398 0.0057346533 ********** + 7 -154.1963653685 0.876E-03 0.1925557588 0.0058013268 ********** + 8 -154.1966191448 0.796E-03 0.1941557178 0.0058401193 ********** + 9 -154.1965311412 0.705E-03 0.1938739963 0.0058224247 ********** + 10 -154.1962804349 0.687E-03 0.1922542700 0.0057833195 ********** + 11 -154.1961509142 0.638E-03 0.1911375920 0.0057691394 ********** + 12 -154.1962695630 0.581E-03 0.1923177465 0.0057775552 ********** + 13 -154.1966513921 0.662E-03 0.1944486228 0.0058470527 ********** + 14 -154.1968190588 0.636E-03 0.1951792595 0.0058822312 ********** + 15 -154.1966477351 0.609E-03 0.1943606029 0.0058475287 ********** + 16 -154.1965627457 0.576E-03 0.1938250082 0.0058329530 ********** + 17 -154.1966106586 0.542E-03 0.1943189058 0.0058358238 ********** + 18 -154.1965539513 0.523E-03 0.1936817110 0.0058350944 ********** + 19 -154.1963778375 0.526E-03 0.1924605600 0.0058092179 ********** + 20 -154.1961561701 0.547E-03 0.1911480494 0.0057694523 ********** + 21 -154.1963015135 0.528E-03 0.1918598818 0.0057985280 ********** + 22 -154.1964392717 0.522E-03 0.1925638862 0.0058257344 ********** + 23 -154.1963966663 0.500E-03 0.1921254286 0.0058240144 ********** + 24 -154.1964492019 0.468E-03 0.1925178223 0.0058313170 ********** + 25 -154.1964138428 0.450E-03 0.1923536334 0.0058243873 ********** + 26 -154.1963673798 0.435E-03 0.1920409752 0.0058172593 ********** + 27 -154.1963455460 0.425E-03 0.1919363226 0.0058123548 ********** + 28 -154.1962640155 0.418E-03 0.1914306128 0.0057985313 ********** + 29 -154.1962596560 0.403E-03 0.1914042641 0.0057982367 ********** + 30 -154.1962084766 0.388E-03 0.1910021907 0.0057910720 ********** + 31 -154.1961978252 0.375E-03 0.1908897155 0.0057905783 ********** + 32 -154.1962861758 0.374E-03 0.1913344126 0.0058074129 ********** + 33 -154.1961287389 0.363E-03 0.1904580418 0.0057787122 ********** + 34 -154.1961182836 0.352E-03 0.1905171033 0.0057730953 ********** + 35 -154.1960324133 0.353E-03 0.1899951222 0.0057585277 ********** + 36 -154.1960763674 0.349E-03 0.1902055097 0.0057663457 ********** + 37 -154.1961109142 0.341E-03 0.1904550353 0.0057712278 ********** + 38 -154.1960614339 0.336E-03 0.1902309035 0.0057613666 ********** + 39 -154.1960818343 0.327E-03 0.1903524264 0.0057651907 ********** + 40 -154.1961270009 0.322E-03 0.1906322058 0.0057724806 ********** + 41 -154.1960483571 0.312E-03 0.1902051276 0.0057579515 ********** + 42 -154.1960702335 0.305E-03 0.1903354001 0.0057613958 ********** + 43 -154.1960944922 0.299E-03 0.1904598405 0.0057657748 ********** + 44 -154.1961181397 0.293E-03 0.1906038720 0.0057697985 ********** + 45 -154.1960558140 0.292E-03 0.1901959332 0.0057597926 ********** + 46 -154.1960390467 0.286E-03 0.1900720768 0.0057573985 ********** + 47 -154.1960683914 0.282E-03 0.1903004429 0.0057615584 ********** + 48 -154.1961551819 0.286E-03 0.1908019188 0.0057764986 ********** + 49 -154.1961175573 0.283E-03 0.1905909842 0.0057694840 ********** + 50 -154.1962393658 0.303E-03 0.1912979406 0.0057904731 ********** + 51 -154.1961788710 0.300E-03 0.1909818455 0.0057782952 ********** + 52 -154.1961855102 0.294E-03 0.1909901876 0.0057802276 ********** + 53 -154.1962081357 0.290E-03 0.1911100926 0.0057846841 ********** + 54 -154.1962775907 0.292E-03 0.1914968046 0.0057972017 ********** + 55 -154.1963066124 0.288E-03 0.1916256184 0.0058033283 ********** + 56 -154.1962820539 0.284E-03 0.1915246919 0.0057983319 ********** + 57 -154.1962625655 0.273E-03 0.1914428990 0.0057945132 ********** + 58 -154.1962332547 0.270E-03 0.1912737425 0.0057892020 ********** + 59 -154.1962740821 0.269E-03 0.1915514028 0.0057954126 ********** + 60 -154.1962530465 0.265E-03 0.1913635879 0.0057934820 ********** + 61 -154.1962557781 0.261E-03 0.1913815853 0.0057937811 ********** + 62 -154.1963079909 0.262E-03 0.1916595828 0.0058037763 ********** + 63 -154.1963356356 0.258E-03 0.1918398494 0.0058081504 ********** + 64 -154.1963599406 0.255E-03 0.1919853583 0.0058122701 ********** + 65 -154.1964041831 0.255E-03 0.1922104438 0.0058210760 ********** + 66 -154.1964254501 0.253E-03 0.1923946861 0.0058227878 ********** + 67 -154.1964487685 0.250E-03 0.1925478015 0.0058261526 ********** + 68 -154.1964434738 0.247E-03 0.1925508716 0.0058244761 ********** + 69 -154.1963852787 0.250E-03 0.1922047875 0.0058143943 ********** + 70 -154.1963623942 0.247E-03 0.1920333513 0.0058114044 ********** + 71 -154.1963892936 0.245E-03 0.1922407023 0.0058150376 ********** + 72 -154.1963904897 0.242E-03 0.1922628207 0.0058147951 ********** + 73 -154.1963899349 0.238E-03 0.1922961090 0.0058133767 ********** + 74 -154.1964426694 0.240E-03 0.1926356838 0.0058215988 ********** + 75 -154.1964731161 0.239E-03 0.1927966522 0.0058272676 ********** + 76 -154.1964876133 0.236E-03 0.1928989046 0.0058293442 ********** + 77 -154.1964449145 0.237E-03 0.1926585117 0.0058215486 ********** + 78 -154.1964528029 0.234E-03 0.1926882946 0.0058234764 ********** + 79 -154.1964823526 0.233E-03 0.1928925635 0.0058275899 ********** + 80 -154.1965027304 0.231E-03 0.1929968422 0.0058316410 ********** + 81 -154.1965135600 0.229E-03 0.1930344711 0.0058340475 ********** + 82 -154.1965201311 0.226E-03 0.1930692844 0.0058352311 ********** + 83 -154.1965233277 0.223E-03 0.1931171956 0.0058349387 ********** + 84 -154.1964989497 0.222E-03 0.1929885688 0.0058303062 ********** + 85 -154.1965004933 0.219E-03 0.1929734414 0.0058311977 ********** + 86 -154.1964968165 0.218E-03 0.1929686366 0.0058299909 ********** + 87 -154.1964834995 0.215E-03 0.1929168933 0.0058271646 ********** + 88 -154.1964922511 0.213E-03 0.1929622724 0.0058288921 ********** + 89 -154.1964747245 0.211E-03 0.1928451507 0.0058260983 ********** + 90 -154.1964832853 0.209E-03 0.1929110250 0.0058271656 ********** + 91 -154.1965313042 0.212E-03 0.1931987564 0.0058355694 ********** + 92 -154.1966048775 0.217E-03 0.1936925459 0.0058461632 ********** + 93 -154.1966152695 0.215E-03 0.1937550297 0.0058479180 ********** + 94 -154.1966076657 0.212E-03 0.1937279410 0.0058461563 ********** + 95 -154.1966143741 0.210E-03 0.1938047890 0.0058463332 ********** + 96 -154.1966323862 0.209E-03 0.1939090511 0.0058495675 ********** + 97 -154.1966294074 0.207E-03 0.1938999652 0.0058486818 ********** + 98 -154.1966192973 0.205E-03 0.1938272019 0.0058472677 ********** + 100 -154.1966565115 0.202E-03 0.1940690583 0.0058530426 ********** + 101 -154.1966196742 0.204E-03 0.1938215886 0.0058471515 ********** + 102 -154.1966007376 0.203E-03 0.1937173173 0.0058435882 ********** + 103 -154.1965985134 0.201E-03 0.1937009195 0.0058430026 ********** + 104 -154.1966331467 0.202E-03 0.1938979613 0.0058492148 ********** + 105 -154.1966263703 0.200E-03 0.1938541493 0.0058482292 ********** + 107 -154.1966627572 0.198E-03 0.1940973935 0.0058535832 ********** + 108 -154.1966550953 0.196E-03 0.1940594806 0.0058521255 ********** + 109 -154.1966283018 0.196E-03 0.1938852318 0.0058478395 ********** + 110 -154.1966228160 0.195E-03 0.1938663705 0.0058467216 ********** + 111 -154.1966236326 0.193E-03 0.1938944918 0.0058463261 ********** + 112 -154.1966318731 0.191E-03 0.1939314981 0.0058480974 ********** + 113 -154.1966084702 0.191E-03 0.1937654205 0.0058445625 ********** + 114 -154.1966076283 0.189E-03 0.1937713267 0.0058441109 ********** + 115 -154.1966071495 0.188E-03 0.1937841893 0.0058436309 ********** + 116 -154.1966079013 0.187E-03 0.1937694783 0.0058443456 ********** + 117 -154.1966097364 0.185E-03 0.1937935017 0.0058442816 ********** + 118 -154.1966263117 0.184E-03 0.1938970679 0.0058471280 ********** + 119 -154.1966232031 0.183E-03 0.1938996786 0.0058459239 ********** + 120 -154.1966127085 0.181E-03 0.1938327625 0.0058442517 ********** + 122 -154.1965987151 0.180E-03 0.1937309167 0.0058422583 ********** + 123 -154.1966323059 0.184E-03 0.1939044628 0.0058486123 ********** + 124 -154.1966525425 0.183E-03 0.1940268021 0.0058522546 ********** + 125 -154.1966245761 0.184E-03 0.1938589252 0.0058474534 ********** + 126 -154.1966479466 0.184E-03 0.1940017271 0.0058514660 ********** + 127 -154.1966376894 0.183E-03 0.1939277226 0.0058499181 ********** + 128 -154.1966154286 0.183E-03 0.1938047523 0.0058459037 ********** + 129 -154.1966100860 0.182E-03 0.1937735276 0.0058450128 ********** + 130 -154.1966206059 0.180E-03 0.1938474312 0.0058464187 ********** + 131 -154.1966016804 0.181E-03 0.1937329622 0.0058432013 ********** + 132 -154.1965875667 0.180E-03 0.1936481405 0.0058408397 ********** + 133 -154.1966202039 0.182E-03 0.1938572669 0.0058462485 ********** + 134 -154.1966286360 0.181E-03 0.1939088450 0.0058478130 ********** + 135 -154.1966556188 0.182E-03 0.1940632254 0.0058525663 ********** + 136 -154.1966555506 0.180E-03 0.1940650920 0.0058526603 ********** + 137 -154.1966598281 0.179E-03 0.1941060466 0.0058529327 ********** + 138 -154.1966359722 0.179E-03 0.1939761845 0.0058484929 ********** + 139 -154.1966571418 0.177E-03 0.1940443388 0.0058539526 ********** + 140 -154.1966497892 0.176E-03 0.1940031993 0.0058528767 ********** + 141 -154.1966814974 0.177E-03 0.1941692596 0.0058588787 ********** + 142 -154.1966648041 0.177E-03 0.1940673332 0.0058559921 ********** + 143 -154.1966530370 0.176E-03 0.1939935220 0.0058540945 ********** + 144 -154.1966489607 0.175E-03 0.1939826761 0.0058531010 ********** + 145 -154.1966550734 0.174E-03 0.1940090880 0.0058543275 ********** + 146 -154.1966750819 0.174E-03 0.1941333920 0.0058575458 ********** + 147 -154.1966627410 0.172E-03 0.1940516219 0.0058558084 ********** + 148 -154.1966449846 0.171E-03 0.1939481504 0.0058526983 ********** + 149 -154.1966368563 0.170E-03 0.1938996100 0.0058512006 ********** + 150 -154.1966304905 0.169E-03 0.1938573445 0.0058503530 ********** + 151 -154.1966429267 0.169E-03 0.1939408094 0.0058522287 ********** + 152 -154.1966359201 0.168E-03 0.1939043187 0.0058508288 ********** + 153 -154.1966267463 0.167E-03 0.1938404431 0.0058495294 ********** + 154 -154.1966295785 0.166E-03 0.1938582589 0.0058501088 ********** + 155 -154.1966025561 0.167E-03 0.1936961533 0.0058454179 ********** + 156 -154.1966153707 0.166E-03 0.1937870641 0.0058471184 ********** + 157 -154.1966149749 0.165E-03 0.1937617649 0.0058477715 ********** + 158 -154.1966376580 0.166E-03 0.1938953234 0.0058517672 ********** + 159 -154.1966501407 0.165E-03 0.1940032663 0.0058529916 ********** + 160 -154.1966459358 0.164E-03 0.1939854563 0.0058521337 ********** + 161 -154.1966495523 0.162E-03 0.1939882946 0.0058532006 ********** + 162 -154.1966474657 0.161E-03 0.1939709959 0.0058529238 ********** + 163 -154.1966364266 0.160E-03 0.1939013124 0.0058510871 ********** + 164 -154.1966414632 0.159E-03 0.1939299617 0.0058520990 ********** + 165 -154.1966461265 0.158E-03 0.1939577056 0.0058529345 ********** + 166 -154.1966482539 0.158E-03 0.1939611149 0.0058535539 ********** + 167 -154.1966445353 0.157E-03 0.1939339227 0.0058530142 ********** + 168 -154.1966716153 0.158E-03 0.1940895056 0.0058577860 ********** + 169 -154.1966638076 0.157E-03 0.1940303854 0.0058567543 ********** + 170 -154.1966860748 0.158E-03 0.1941711855 0.0058603853 ********** + 171 -154.1966642031 0.158E-03 0.1940339288 0.0058567514 ********** + 172 -154.1966532052 0.158E-03 0.1939843530 0.0058544745 ********** + 173 -154.1966603966 0.157E-03 0.1940299545 0.0058556757 ********** + 174 -154.1966567347 0.156E-03 0.1940108318 0.0058549966 ********** + 175 -154.1966649843 0.155E-03 0.1940827844 0.0058559413 ********** + 176 -154.1966536484 0.154E-03 0.1940296931 0.0058536770 ********** + 177 -154.1966415119 0.154E-03 0.1939665405 0.0058514164 ********** + 179 -154.1966301359 0.153E-03 0.1939001058 0.0058494314 ********** diff --git a/CBD_CIPSI/D4h/Pop/double/CBD_D4h.scf.out b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.scf.out new file mode 100644 index 0000000..062244d --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/CBD_D4h.scf.out @@ -0,0 +1,368 @@ +Date: 17/03/2021 09:01:10 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.53:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001796 s ] [ CPU TIME: 0.057480 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016145 s ] [ CPU TIME: 0.058291 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017738 s ] [ CPU TIME: 0.058894 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024801 s ] [ CPU TIME: 0.059849 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.025258 s ] [ CPU TIME: 0.060172 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064316 s ] [ CPU TIME: 0.131916 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070152 s ] [ CPU TIME: 0.459083 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073493 s ] [ CPU TIME: 0.657660 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076396 s ] [ CPU TIME: 0.838867 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080161 s ] [ CPU TIME: 1.079513 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083338 s ] [ CPU TIME: 1.286111 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085752 s ] [ CPU TIME: 1.444885 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088430 s ] [ CPU TIME: 1.620774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091035 s ] [ CPU TIME: 1.791400 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093894 s ] [ CPU TIME: 1.979089 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 2.285373 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099788 s ] [ CPU TIME: 2.358831 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152456 s ] [ CPU TIME: 5.920890 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153063 s ] [ CPU TIME: 5.964316 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153662 s ] [ CPU TIME: 6.005851 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174319 s ] [ CPU TIME: 7.427969 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175519 s ] [ CPU TIME: 7.511180 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176203 s ] [ CPU TIME: 7.559461 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 95.4028370000000 s + wall time : 1.64898395538330 s ( x 57.8555277560745 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.094082 GB ] [ VIRT MEM : 5.276024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.849681 s ] [ CPU TIME: 104.568406 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.854408 s ] [ CPU TIME: 104.878101 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.854812 s ] [ CPU TIME: 104.905946 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.142674 s ] [ CPU TIME: 123.798036 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.142954 s ] [ CPU TIME: 123.818655 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105881 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.162385 s ] [ CPU TIME: 125.194271 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.164328 s ] [ CPU TIME: 125.331658 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.165525 s ] [ CPU TIME: 125.415905 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.166161 s ] [ CPU TIME: 125.461861 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.166764 s ] [ CPU TIME: 125.504202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.167097 s ] [ CPU TIME: 125.528067 s ] <<<<< .. + + Energy of the guess = -150.111176227308 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.4998910476 -3.3887148203 0.1885847211 0.0000000000 1 + 2 -153.5764342184 -0.0765431708 0.0754236032 0.0000000000 2 + 3 -153.5919287297 -0.0154945112 0.0101020268 0.0000000000 3 + 4 -153.5930484359 -0.0011197063 0.0088740730 0.0000000000 4 + 5 -153.5935144557 -0.0004660198 0.0094651673 0.0000000000 5 + 6 -153.5943048936 -0.0007904379 0.0088523171 0.0000000000 6 + 7 -153.5938404329 0.0004644607 0.0089353279 0.0000000000 0 + 8 -153.5942505492 -0.0004101162 0.0093352524 0.0000000000 1 + 9 -153.5946524553 -0.0004019061 0.0089781230 0.0000000000 0 + 10 -153.5950431675 -0.0003907122 0.0089372907 0.0000000000 1 + 11 -153.5954197925 -0.0003766250 0.0086527590 0.0000000000 0 + 12 -153.5957793163 -0.0003595238 0.0084457427 0.0000000000 1 + 13 -153.5961195357 -0.0003402194 0.0081488533 0.0000000000 0 + 14 -153.5964387916 -0.0003192559 0.0078651816 0.0000000000 1 + 15 -153.5967361026 -0.0002973110 0.0075463840 0.0000000000 0 + 16 -153.5970110339 -0.0002749313 0.0072279805 0.0000000000 1 + 17 -153.5990835808 -0.0020725469 0.0049920738 0.0000000000 2 + 18 -153.5991717214 -0.0000881406 0.0055244235 0.5000000000 0 + 19 -153.5992153051 -0.0000435837 0.0033564660 0.2500000000 1 + 20 -153.5992427732 -0.0000274682 0.0024298243 0.1250000000 0 + 21 -153.5992623420 -0.0000195688 0.0019079859 0.0625000000 1 + 22 -153.5992776134 -0.0000152714 0.0017843920 0.0312500000 0 + 23 -153.5992906228 -0.0000130094 0.0016534904 0.0156250000 1 + 24 -153.5993023195 -0.0000116967 0.0015306293 0.0078125000 0 + 25 -153.5993129033 -0.0000105837 0.0014194734 0.0039062500 1 + 26 -153.5993223774 -0.0000094742 0.0013198331 0.0019531250 0 + 27 -153.5993307720 -0.0000083945 0.0012295939 0.0009765625 1 + 28 -153.5993381618 -0.0000073899 0.0011470981 0.0004882812 0 + 29 -153.5993446436 -0.0000064818 0.0010709825 0.0002441406 1 + 30 -153.5993503179 -0.0000056743 0.0010003863 0.0001220703 0 + 31 -153.5993552801 -0.0000049622 0.0009346637 0.0000610352 1 + 32 -153.5993894981 -0.0000342180 0.0000435085 0.0000305176 2 + 33 -153.5993895029 -0.0000000048 0.0000506611 0.5000000000 0 + 34 -153.5993895056 -0.0000000027 0.0000267894 0.2500000000 1 + 35 -153.5993895072 -0.0000000016 0.0000193202 0.1250000000 0 + 36 -153.5993895082 -0.0000000010 0.0000129005 0.0625000000 1 + 37 -153.5993895089 -0.0000000007 0.0000117690 0.0312500000 0 + 38 -153.5993895095 -0.0000000006 0.0000107262 0.0156250000 1 + 39 -153.5993895100 -0.0000000005 0.0000098282 0.0078125000 0 + 40 -153.5993895104 -0.0000000004 0.0000090625 0.0039062500 1 + 41 -153.5993895108 -0.0000000004 0.0000083993 0.0019531250 0 + 42 -153.5993895111 -0.0000000003 0.0000078109 0.0009765625 1 + 43 -153.5993895114 -0.0000000003 0.0000072789 0.0004882812 0 + 44 -153.5993895117 -0.0000000003 0.0000067912 0.0002441406 1 + 45 -153.5993895119 -0.0000000002 0.0000063403 0.0001220703 0 + 46 -153.5993895121 -0.0000000002 0.0000059216 0.0000610352 1 + 47 -153.5993895123 -0.0000000002 0.0000055315 0.0000305176 0 + 48 -153.5993895124 -0.0000000002 0.0000051677 0.0000152588 1 + 49 -153.5993895126 -0.0000000001 0.0000048281 0.0000076294 0 + 50 -153.5993895127 -0.0000000001 0.0000045109 0.0000038147 1 + 51 -153.5993895128 -0.0000000001 0.0000042147 0.0000019073 0 + 52 -153.5993895129 -0.0000000001 0.0000039379 0.0000009537 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.108299 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.743455 s ] [ CPU TIME: 618.679709 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2582129810 + 2 -11.2574245639 + 3 -11.2571932160 + 4 -11.2564069033 + 5 -1.1810993645 + 6 -0.8822357910 + 7 -0.8765085874 + 8 -0.7110169946 + 9 -0.7097069757 + 10 -0.5532126790 + 11 -0.5256075273 + 12 -0.5186928092 + 13 -0.4774933842 + 14 -0.2324523135 + 15 0.0308223274 + 16 0.0808021384 + 17 0.0855869639 + 18 0.0859007796 + 19 0.1015334130 + 20 0.1321082632 + 21 0.1395712691 + 22 0.1621307535 + 23 0.1688031825 + 24 0.1697767927 + 25 0.1699055327 + 26 0.1750246992 + 27 0.1806473526 + 28 0.2192981037 + 29 0.2496253767 + 30 0.2519490136 + 31 0.2897502630 + 32 0.3032290963 + 33 0.3457430699 + 34 0.3823558673 + 35 0.3908671034 + 36 0.4019257753 + 37 0.4489032315 + 38 0.4577708514 + 39 0.5239539216 + 40 0.7807133618 + 41 0.8095481360 + 42 0.8798444012 + 43 0.9198551773 + 44 0.9369595126 + 45 0.9396366953 + 46 0.9506154713 + 47 0.9540462886 + 48 0.9938006760 + 49 1.0279730232 + 50 1.0860991246 + 51 1.1282350615 + 52 1.1331850626 + 53 1.1544277186 + 54 1.2354162383 + 55 1.2492301154 + 56 1.2615740014 + 57 1.4862947661 + 58 1.4884987882 + 59 1.4897282260 + 60 1.5624843882 + 61 1.5828334402 + 62 1.8064649239 + 63 1.8095000149 + 64 1.8900276395 + 65 1.9029418510 + 66 2.1567140501 + 67 2.2903174590 + 68 2.2934629434 + 69 2.2966236169 + 70 2.4888396373 + 71 2.4947238048 + 72 2.6322453612 + 73 2.7388078729 + 74 2.7476784242 + 75 2.7483539892 + 76 2.9866339096 + 77 2.9898933050 + 78 2.9938804772 + 79 3.2835795787 + 80 3.4109894432 +======== ================ + + +.. >>>>> [ RES MEM : 0.108601 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.747429 s ] [ CPU TIME: 618.944371 s ] <<<<< .. + +* SCF energy -153.5993895128697 + +.. >>>>> [ RES MEM : 0.108757 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.866730 s ] [ CPU TIME: 626.873310 s ] <<<<< .. + +Wall time: 0:00:12 + diff --git a/CBD_CIPSI/D4h/Pop/double/toto.nofci.out b/CBD_CIPSI/D4h/Pop/double/toto.nofci.out new file mode 100644 index 0000000..e43c1b9 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/double/toto.nofci.out @@ -0,0 +1,5068 @@ +Date: 17/03/2021 09:01:23 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.53:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043037 s ] [ CPU TIME: 2.603020 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044997 s ] [ CPU TIME: 2.721083 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048864 s ] [ CPU TIME: 2.958435 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053497 s ] [ CPU TIME: 3.246225 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102754 s ] [ CPU TIME: 6.461096 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137060 s ] [ CPU TIME: 8.812313 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183728 s ] [ CPU TIME: 12.044270 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213724 s ] [ CPU TIME: 14.132902 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242709 s ] [ CPU TIME: 16.162303 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247855 s ] [ CPU TIME: 16.522439 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337513 s ] [ CPU TIME: 20.504160 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.340375 s ] [ CPU TIME: 20.694942 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344284 s ] [ CPU TIME: 20.957846 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346754 s ] [ CPU TIME: 21.123326 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 88.8693570000000 s + wall time : 1.56269502639771 s ( x 56.8692902317991 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072315 GB ] [ VIRT MEM : 5.167683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.833796 s ] [ CPU TIME: 105.685541 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 20.23809 % in 3.07613706588745 s 54.5102996826172 MB + Molecular integrals provided: + Size of MO map 54.3677062988281 MB + Number of MO integrals: 2820443 + cpu time : 237.402568000000 s + wall time : 3.47925901412964 s ( x 68.2336575218698 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.292096 s ] [ CPU TIME: 342.950155 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.293769 s ] [ CPU TIME: 343.067806 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.311375 s ] [ CPU TIME: 344.297570 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.312024 s ] [ CPU TIME: 344.344359 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.534515 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.319417 s ] [ CPU TIME: 344.859498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362099 s ] [ CPU TIME: 347.809736 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362752 s ] [ CPU TIME: 347.856049 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.535362 GB ] [ VIRT MEM : 5.707161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.364024 s ] [ CPU TIME: 347.938399 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.366980 s ] [ CPU TIME: 348.136827 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.367572 s ] [ CPU TIME: 348.178746 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.368813 s ] [ CPU TIME: 348.265913 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.369400 s ] [ CPU TIME: 348.306220 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.644914 s ] [ CPU TIME: 367.783311 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.667956 s ] [ CPU TIME: 369.392090 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.691137 s ] [ CPU TIME: 370.299659 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.692434 s ] [ CPU TIME: 370.389815 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.698211 s ] [ CPU TIME: 370.743286 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.705583 s ] [ CPU TIME: 371.251451 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.711549 s ] [ CPU TIME: 371.665260 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.712134 s ] [ CPU TIME: 371.706539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.713539 s ] [ CPU TIME: 371.803244 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.714758 s ] [ CPU TIME: 371.887441 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.715028 s ] [ CPU TIME: 371.906796 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.716130 s ] [ CPU TIME: 371.982600 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.725568 s ] [ CPU TIME: 372.631914 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.726175 s ] [ CPU TIME: 372.674349 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.726902 s ] [ CPU TIME: 372.723977 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.732831 s ] [ CPU TIME: 373.133164 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.747868 s ] [ CPU TIME: 374.182473 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.748509 s ] [ CPU TIME: 374.227554 s ] <<<<< .. + +* Energy of state 1 -153.5993895129481 +* S^2 of state 1 0.000000000000000 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752147 s ] [ CPU TIME: 374.481233 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.753041 s ] [ CPU TIME: 374.543623 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755007 s ] [ CPU TIME: 374.680821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755420 s ] [ CPU TIME: 374.709030 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.755703 s ] [ CPU TIME: 374.729797 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895129481 +* PT2 Energy denominator 99.44981960704467 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952011 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.786430 s ] [ CPU TIME: 376.186375 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.952511 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.063480 s ] [ CPU TIME: 389.452507 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.953312 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.068982 s ] [ CPU TIME: 389.832685 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.500000 0.5000000 + # Total weight 1.500000 5.0000001E+19 + +.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.108986 s ] [ CPU TIME: 392.578728 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 2.5000001E+19 +* Correlation ratio 0.1945404740281634E-09 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.59938951 99.44981961 +# Excit. (au) 0.00000000 253.04920912 +# Excit. (eV) 0.00000000 6885.82239913 +# PT2 -0.66835860 0.00000000 0.00000000 0.00000000 +# rPT2 -0.40147356 0.00000000 0.00000000 0.00000000 +# +# E+PT2 -154.26774811 0.00000000 99.44981961 0.00000000 +# E+rPT2 -154.00086308 0.00000000 99.44981961 0.00000000 +# Excit. (au) 0.00000000 0.00000000 253.71756772 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 6904.00937008 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.599389512948 + Variance = 1.59219947965568 + PT norm = 0.815330397775594 + PT2 = -0.668358599230213 + rPT2 = -0.401473564253006 + E+PT2 = -154.267748112178 +/- 0.000000000000000E+000 + E+rPT2 = -154.000863077201 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 0.000000000000000E+000 + E = 99.4498196070447 + Variance = 0.000000000000000E+000 + PT norm = 0.000000000000000E+000 + PT2 = 0.000000000000000E+000 + rPT2 = 0.000000000000000E+000 + E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 + E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 253.049209119993 6885.82239913342 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 253.717567719223 6904.00937007570 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 253.450682684246 6896.74705553130 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.110726 s ] [ CPU TIME: 392.698533 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207021958198 + Vee = 149.654680939437 + Vecp = 0.000000000000000E+000 + T = 153.503131898769 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = 0.000000000000000E+000 + Vee = 0.000000000000000E+000 + Vecp = 0.000000000000000E+000 + T = 0.000000000000000E+000 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.129346 s ] [ CPU TIME: 393.974124 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.132564 s ] [ CPU TIME: 394.186314 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.135589 s ] [ CPU TIME: 394.389848 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.960762 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.156839 s ] [ CPU TIME: 395.831019 s ] <<<<< .. + +* Energy of state 1 -153.6445173410556 +* S^2 of state 1 0.1371882695155035E-17 +* Energy of state 2 -153.5636800447705 +* S^2 of state 2 -0.8647643417544514E-18 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2556249 + +.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.252186 s ] [ CPU TIME: 402.384867 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.252503 s ] [ CPU TIME: 402.406948 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6445173410556 +* PT2 Energy denominator -153.5636800447705 + +.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.259747 s ] [ CPU TIME: 402.905507 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.260024 s ] [ CPU TIME: 402.925182 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2349716489 0.00 1.5312050072 0.3298216353 0.2032 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.482357 s ] [ CPU TIME: 417.293694 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.482570 s ] [ CPU TIME: 417.297501 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7003715001046657E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2006881992 0.00 1.5562705097 0.4102776480 0.2191 +========== ================= =========== =============== =============== ================= + n_d = 12 + Using pt2-matching weight in selection + # PT2 weight 2.250000 0.2500000 + # Total weight 2.250000 0.2556249 + +.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.870577 s ] [ CPU TIME: 442.635259 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.870861 s ] [ CPU TIME: 442.656277 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2645439 +* Correlation ratio 0.9225991421391305E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.64451734 -153.56368004 +# Excit. (au) 0.00000000 0.08083730 +# Excit. (eV) 0.00000000 2.19969573 +# PT2 -0.59045431 0.00000000 -0.63700815 0.00000000 +# rPT2 -0.44401015 0.00000000 -0.45168989 0.00000000 +# +# E+PT2 -154.23497165 0.00000000 -154.20068820 0.00000000 +# E+rPT2 -154.08852749 0.00000000 -154.01536993 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03428345 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.93290055 0.00000000 +# ============ ============================= ============================= + + N_det = 9 + N_states = 2 + N_sop = 4 + + * State 1 + < S^2 > = 1.371882695155035E-018 + E = -153.644517341056 + Variance = 1.53120500723795 + PT norm = 0.574300997169004 + PT2 = -0.590454307812343 + rPT2 = -0.444010153028714 + E+PT2 = -154.234971648868 +/- 0.000000000000000E+000 + E+rPT2 = -154.088527494084 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -8.647643417544514E-019 + E = -153.563680044771 + Variance = 1.55627050965013 + PT norm = 0.640529193730770 + PT2 = -0.637008154379544 + rPT2 = -0.451689889060684 + E+PT2 = -154.200688199150 +/- 0.000000000000000E+000 + E+rPT2 = -154.015369933831 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.083729628506831E-002 2.19969573262393 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.428344971786679E-002 0.932900548505212 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.315756025312226E-002 1.99071938935810 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.472689895996 + Vee = 149.006724240620 + Vecp = 0.000000000000000E+000 + T = 153.371628707275 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -554.314116301719 + Vee = 148.165713885383 + Vecp = 0.000000000000000E+000 + T = 153.134902764521 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -153.17345903 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + 0.0000 99.44981961 252.62327863 6874.23223569 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.968517 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.911630 s ] [ CPU TIME: 445.486954 s ] <<<<< .. + +* Energy of state 1 -153.6734396328102 +* S^2 of state 1 -0.1515078192508422E-17 +* Energy of state 2 -153.5904429659803 +* S^2 of state 2 0.8314677110240269E-19 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2875466 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.954964 s ] [ CPU TIME: 448.516848 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.955240 s ] [ CPU TIME: 448.537246 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6734396328102 +* PT2 Energy denominator -153.5904429659803 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959282 s ] [ CPU TIME: 448.826803 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959553 s ] [ CPU TIME: 448.846476 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2135420690 0.00 1.5096403477 0.2363849947 0.2215 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.198487 s ] [ CPU TIME: 463.445404 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.198768 s ] [ CPU TIME: 463.453797 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7113583870232105E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.1872519161 0.00 1.5534702672 0.3001077756 0.2114 +========== ================= =========== =============== =============== ================= + n_d = 26 + Using pt2-matching weight in selection + # PT2 weight 2.174142 0.2587227 + # Total weight 2.174142 0.2875466 + +.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.428277 s ] [ CPU TIME: 478.118883 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.428551 s ] [ CPU TIME: 478.139005 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6350334 +* Correlation ratio 0.1449433357241109 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.67343963 -153.59044297 +# Excit. (au) 0.00000000 0.08299667 +# Excit. (eV) 0.00000000 2.25845522 +# PT2 -0.54010244 0.00000000 -0.59680895 0.00000000 +# rPT2 -0.43684001 0.00000000 -0.45904575 0.00000000 +# +# E+PT2 -154.21354207 0.00000000 -154.18725192 0.00000000 +# E+rPT2 -154.11027965 0.00000000 -154.04948872 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.02629015 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.71539178 0.00000000 +# ============ ============================= ============================= + + N_det = 19 + N_states = 2 + N_sop = 8 + + * State 1 + < S^2 > = -1.515078192508422E-018 + E = -153.673439632810 + Variance = 1.50964034771280 + PT norm = 0.486194400145555 + PT2 = -0.540102436176429 + rPT2 = -0.436840012194673 + E+PT2 = -154.213542068987 +/- 0.000000000000000E+000 + E+rPT2 = -154.110279645005 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 8.314677110240269E-020 + E = -153.590442965980 + Variance = 1.55347026720210 + PT norm = 0.547820933880144 + PT2 = -0.596808950140221 + rPT2 = -0.459045750930938 + E+PT2 = -154.187251916121 +/- 0.000000000000000E+000 + E+rPT2 = -154.049488716911 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.299666682987095E-002 2.25845522101411 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 2.629015286607972E-002 0.715391777399516 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.079092809360986E-002 1.65420605654845 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.951550204033 + Vee = 149.365684081671 + Vecp = 0.000000000000000E+000 + T = 153.462606882507 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.620536340938 + Vee = 149.172767610265 + Vecp = 0.000000000000000E+000 + T = 153.407506157648 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4440 -155.43552696 + -0.4015 -153.04414366 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4517 -151.92029126 3.51523570 95.65447291 + 0.0000 99.41702963 252.46117329 6869.82112289 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.970474 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.487149 s ] [ CPU TIME: 482.194792 s ] <<<<< .. + +* Energy of state 1 -153.6882498752435 +* S^2 of state 1 0.3500057611816045E-17 +* Energy of state 2 -153.6095568454249 +* S^2 of state 2 0.6761766693658922E-18 +* Saved determinants 41 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6748091 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.532104 s ] [ CPU TIME: 485.271658 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.532393 s ] [ CPU TIME: 485.291699 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6882498752435 +* PT2 Energy denominator -153.6095568454249 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536551 s ] [ CPU TIME: 485.582055 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536822 s ] [ CPU TIME: 485.601328 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 41 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7355325184762478E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 40 -154.2060383238 0.00 1.4918689280 0.2159462956 0.2598 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.814443 s ] [ CPU TIME: 503.019930 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.814728 s ] [ CPU TIME: 503.040089 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 41 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7355325184762478E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 40 -154.1687920278 0.00 1.5278720929 0.2557231975 0.2716 +========== ================= =========== =============== =============== ================= + n_d = 57 + Using pt2-matching weight in selection + # PT2 weight 1.312618 0.5713772 + # Total weight 1.312618 0.6748091 + +.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.104507 s ] [ CPU TIME: 520.923772 s ] <<<<< .. + +* Number of generators 41 + +.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.104779 s ] [ CPU TIME: 520.943267 s ] <<<<< .. + +* Number of selectors 41 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.476147 +* Correlation ratio 0.1726476335555944 + +Summary at N_det = 41 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68824988 -153.60955685 +# Excit. (au) 0.00000000 0.07869303 +# Excit. (eV) 0.00000000 2.14134725 +# PT2 -0.51778845 0.00000000 -0.55923518 0.00000000 +# rPT2 -0.42583168 0.00000000 -0.44534909 0.00000000 +# +# E+PT2 -154.20603832 0.00000000 -154.16879203 0.00000000 +# E+rPT2 -154.11408155 0.00000000 -154.05490593 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.03724630 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.01352373 0.00000000 +# ============ ============================= ============================= + + N_det = 41 + N_states = 2 + N_sop = 16 + + * State 1 + < S^2 > = 3.500057611816045E-018 + E = -153.688249875244 + Variance = 1.49186892803260 + PT norm = 0.464700221204515 + PT2 = -0.517788448542473 + rPT2 = -0.425831675643443 + E+PT2 = -154.206038323786 +/- 0.000000000000000E+000 + E+rPT2 = -154.114081550887 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.761766693658922E-019 + E = -153.609556845425 + Variance = 1.52787209292390 + PT norm = 0.505690812132580 + PT2 = -0.559235182397497 + rPT2 = -0.445349089291228 + E+PT2 = -154.168792027822 +/- 0.000000000000000E+000 + E+rPT2 = -154.054905934716 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.869302981862347E-002 2.14134724730084 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.724629596359907E-002 1.01352373288504 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.917561617084743E-002 1.61025116311873 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.458053800983 + Vee = 149.686273237842 + Vecp = 0.000000000000000E+000 + T = 153.633711080853 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.013359690337 + Vee = 149.414732036061 + Vecp = 0.000000000000000E+000 + T = 153.539251201806 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4368 -154.26114936 + -0.4440 -154.67778561 + -0.4015 -153.08247435 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4590 -154.23104762 0.03010174 0.81911052 + -0.4517 -154.15843856 0.51934705 14.13215861 + 0.0000 99.33325684 252.41573119 6868.58457981 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.973080 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.166441 s ] [ CPU TIME: 525.162861 s ] <<<<< .. + +* Energy of state 1 -153.6986020411342 +* S^2 of state 1 0.7531207139476083E-18 +* Energy of state 2 -153.6244455423123 +* S^2 of state 2 -0.2242853207475399E-18 +* Saved determinants 92 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 40 +* Number of unique alpha determinants 40 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.481794 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.214906 s ] [ CPU TIME: 528.475979 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.215191 s ] [ CPU TIME: 528.496403 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6986020411342 +* PT2 Energy denominator -153.6244455423123 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.219583 s ] [ CPU TIME: 528.802712 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.219907 s ] [ CPU TIME: 528.825884 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 92 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7915894836187362E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 89 -154.2030205160 0.00 1.4811811243 0.2022414854 0.4591 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.723263 s ] [ CPU TIME: 562.643512 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.723569 s ] [ CPU TIME: 562.665849 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 92 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7915894836187362E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 89 -154.1576055480 0.00 1.5025920201 0.2307632242 0.4425 +========== ================= =========== =============== =============== ================= + n_d = 130 + Using pt2-matching weight in selection + # PT2 weight 0.8000708 1.249889 + # Total weight 0.8000708 1.481794 + +.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.234869 s ] [ CPU TIME: 596.928264 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.235149 s ] [ CPU TIME: 596.948772 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.526365 +* Correlation ratio 0.1912429099425744 + +Summary at N_det = 92 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.69860204 -153.62444554 +# Excit. (au) 0.00000000 0.07415650 +# Excit. (eV) 0.00000000 2.01790190 +# PT2 -0.50441847 0.00000000 -0.53316001 0.00000000 +# rPT2 -0.41956502 0.00000000 -0.43319462 0.00000000 +# +# E+PT2 -154.20302052 0.00000000 -154.15760555 0.00000000 +# E+rPT2 -154.11816706 0.00000000 -154.05764016 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04541497 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.23580471 0.00000000 +# ============ ============================= ============================= + + N_det = 92 + N_states = 2 + N_sop = 32 + + * State 1 + < S^2 > = 7.531207139476083E-019 + E = -153.698602041134 + Variance = 1.48118112431117 + PT norm = 0.449712669818400 + PT2 = -0.504418474884181 + rPT2 = -0.419565021679793 + E+PT2 = -154.203020516018 +/- 0.000000000000000E+000 + E+rPT2 = -154.118167062814 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -2.242853207475399E-019 + E = -153.624445542312 + Variance = 1.50259202014379 + PT norm = 0.480378209519751 + PT2 = -0.533160005733226 + rPT2 = -0.433194618800735 + E+PT2 = -154.157605548046 +/- 0.000000000000000E+000 + E+rPT2 = -154.057640161113 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 7.415649882184994E-002 2.01790190297205 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.541496797280498E-002 1.23580470696030 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.052690170091068E-002 1.64702152965294 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.815973061388 + Vee = 149.920722522359 + Vecp = 0.000000000000000E+000 + T = 153.746828890850 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.165908093945 + Vee = 149.490749385482 + Vecp = 0.000000000000000E+000 + T = 153.600893559105 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4258 -154.39170026 + -0.4368 -154.30391696 + -0.4440 -154.57246320 + -0.4015 -153.22809463 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4453 -154.15509008 0.23661018 6.43849349 + -0.4590 -154.19535481 0.10856214 2.95412758 + -0.4517 -154.38595160 0.18651160 5.07524114 + 0.0000 98.99415692 252.22225155 6863.31972865 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.985489 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.289876 s ] [ CPU TIME: 600.797305 s ] <<<<< .. + +* Energy of state 1 -153.7082332914396 +* S^2 of state 1 0.1547659920715356E-17 +* Energy of state 2 -153.6434902506679 +* S^2 of state 2 0.9055926389616466E-18 +* Saved determinants 189 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 86 +* Number of unique alpha determinants 86 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.504264 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.352771 s ] [ CPU TIME: 605.158525 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.353053 s ] [ CPU TIME: 605.179423 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7082332914396 +* PT2 Energy denominator -153.6434902506679 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357533 s ] [ CPU TIME: 605.500429 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357803 s ] [ CPU TIME: 605.520302 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 189 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8981801681220531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 185 -154.1990959249 0.00 1.4609887559 0.1930278315 0.6365 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.015791 s ] [ CPU TIME: 650.420291 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.016081 s ] [ CPU TIME: 650.441978 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 189 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8981801681220531E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 184 -154.1492294259 0.00 1.4658105395 0.2095657631 0.6288 +========== ================= =========== =============== =============== ================= + n_d = 267 + Using pt2-matching weight in selection + # PT2 weight 0.7767081 1.287485 + # Total weight 0.7767081 1.504264 + +.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.664684 s ] [ CPU TIME: 694.866619 s ] <<<<< .. + +* Number of generators 189 + +.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.664960 s ] [ CPU TIME: 694.887216 s ] <<<<< .. + +* Number of selectors 189 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.406828 +* Correlation ratio 0.2091996925193196 + +Summary at N_det = 189 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.70823329 -153.64349025 +# Excit. (au) 0.00000000 0.06474304 +# Excit. (eV) 0.00000000 1.76174856 +# PT2 -0.49086263 0.00000000 -0.50573918 0.00000000 +# rPT2 -0.41144273 0.00000000 -0.41811631 0.00000000 +# +# E+PT2 -154.19909592 0.00000000 -154.14922943 0.00000000 +# E+rPT2 -154.11967603 0.00000000 -154.06160656 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.04986650 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.35693708 0.00000000 +# ============ ============================= ============================= + + N_det = 189 + N_states = 2 + N_sop = 72 + + * State 1 + < S^2 > = 1.547659920715356E-018 + E = -153.708233291440 + Variance = 1.46098875590133 + PT norm = 0.439349327454098 + PT2 = -0.490862633418138 + rPT2 = -0.411442734564568 + E+PT2 = -154.199095924858 +/- 0.000000000000000E+000 + E+rPT2 = -154.119676026004 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 9.055926389616466E-019 + E = -153.643490250668 + Variance = 1.46581053953540 + PT norm = 0.457783533046997 + PT2 = -0.505739175269906 + rPT2 = -0.418116311395607 + E+PT2 = -154.149229425938 +/- 0.000000000000000E+000 + E+rPT2 = -154.061606562064 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.474304077173088E-002 1.76174856220394 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.986649891996264E-002 1.35693708122446 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.806946394068291E-002 1.58015121603805 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.818922925467 + Vee = 149.897077978357 + Vecp = 0.000000000000000E+000 + T = 153.763792048625 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.332340922656 + Vee = 149.569758249713 + Vecp = 0.000000000000000E+000 + T = 153.669272815230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4196 -154.19611409 + -0.4258 -154.27609109 + -0.4368 -154.28010387 + -0.4440 -154.47232009 + -0.4015 -153.48407855 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4332 -154.17159350 0.02452059 0.66723950 + -0.4453 -154.16468879 0.11140230 3.03141205 + -0.4590 -154.18302456 0.09707931 2.64166363 + -0.4517 -154.33500602 0.13731407 3.73650758 + 0.0000 98.10132159 251.58540014 6845.99011239 + =========== =================== =================== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.108624 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.889709 s ] [ CPU TIME: 710.874842 s ] <<<<< .. + +* Energy of state 1 -153.7260431899830 +* S^2 of state 1 0.1964345173398865E-17 +* Energy of state 2 -153.6638469402905 +* S^2 of state 2 -0.8119778074074054E-18 +* Saved determinants 461 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 190 +* Number of unique alpha determinants 190 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.388247 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.966953 s ] [ CPU TIME: 716.103611 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.967228 s ] [ CPU TIME: 716.124104 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7260431899830 +* PT2 Energy denominator -153.6638469402905 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.972100 s ] [ CPU TIME: 716.473325 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.972385 s ] [ CPU TIME: 716.493387 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 461 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1197071176022291E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 337 -154.1922273795 0.172E-02 1.4255089927 0.1775353312 1.0001 + 454 -154.1916278911 0.00 1.4213127967 0.1774033699 1.3660 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.360254 s ] [ CPU TIME: 811.659213 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.360629 s ] [ CPU TIME: 811.686923 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 461 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1197071176022291E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 286 -154.1399646717 0.254E-02 1.4163666992 0.1910742473 1.0030 + 454 -154.1409864853 0.00 1.4223116205 0.1907013082 1.3880 +========== ================= =========== =============== =============== ================= + n_d = 651 + Using pt2-matching weight in selection + # PT2 weight 0.8305026 1.204090 + # Total weight 0.8305026 1.388247 + +.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.772786 s ] [ CPU TIME: 908.019473 s ] <<<<< .. + +* Number of generators 461 + +.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.773071 s ] [ CPU TIME: 908.040550 s ] <<<<< .. + +* Number of selectors 461 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.303426 +* Correlation ratio 0.2425910647470015 + +Summary at N_det = 461 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.72604319 -153.66384694 +# Excit. (au) 0.00000000 0.06219625 +# Excit. (eV) 0.00000000 1.69244682 +# PT2 -0.46558470 0.00000000 -0.47713955 0.00000000 +# rPT2 -0.39543347 0.00000000 -0.40072144 0.00000000 +# +# E+PT2 -154.19162789 0.00000000 -154.14098649 0.00000000 +# E+rPT2 -154.12147666 0.00000000 -154.06456838 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.05064141 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 1.37802338 0.00000000 +# ============ ============================= ============================= + + N_det = 461 + N_states = 2 + N_sop = 128 + + * State 1 + < S^2 > = 1.964345173398865E-018 + E = -153.726043189983 + Variance = 1.42131279670134 + PT norm = 0.421192794253945 + PT2 = -0.465584701152479 + rPT2 = -0.395433470841507 + E+PT2 = -154.191627891135 +/- 0.000000000000000E+000 + E+rPT2 = -154.121476660825 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -8.119778074074054E-019 + E = -153.663846940291 + Variance = 1.42231162045276 + PT norm = 0.436693609079078 + PT2 = -0.477139545010419 + rPT2 = -0.400721441826167 + E+PT2 = -154.140986485301 +/- 0.000000000000000E+000 + E+rPT2 = -154.064568382117 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.219624969250503E-002 1.69244681998459 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.064140583456495E-002 1.37802338063780 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.690827870785142E-002 1.54855374409345 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.780400751533 + Vee = 149.841210128762 + Vecp = 0.000000000000000E+000 + T = 153.763327825743 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.252548719162 + Vee = 149.481235392310 + Vecp = 0.000000000000000E+000 + T = 153.657646779516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4114 -154.16595286 + -0.4196 -154.17443337 + -0.4258 -154.20830085 + -0.4368 -154.23140944 + -0.4440 -154.35348256 + -0.4015 -153.85653089 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4181 -154.13279912 0.03315374 0.90215967 + -0.4332 -154.14985567 0.02457769 0.66879338 + -0.4453 -154.15311575 0.05518509 1.50166346 + -0.4590 -154.16729150 0.06411793 1.74473849 + -0.4517 -154.27406758 0.07941499 2.16099272 + 0.0000 96.23949166 250.09602255 6805.46206797 + =========== =================== =================== =================== + +* Number of unique alpha determinants 408 +* Number of unique beta determinants 408 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.819531 s ] [ CPU TIME: 911.284688 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.820534 s ] [ CPU TIME: 911.356121 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821264 s ] [ CPU TIME: 911.408128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821569 s ] [ CPU TIME: 911.429720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1115 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2808589488267899E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7260815134 0.000030 0.184E-01 -153.6639074469 0.000048 0.211E-01 + 2 -153.7606949291 0.000009 0.906E-03 -153.6979358376 0.000011 0.438E-02 + 3 -153.7610450163 0.000001 0.583E-04 -153.6985568974 0.000004 0.165E-03 + 4 -153.7610840110 0.000000 0.187E-05 -153.6986737707 0.000000 0.143E-04 + 5 -153.7610860976 0.000000 0.462E-07 -153.6986858906 0.000000 0.922E-06 + 6 -153.7610861547 0.000000 0.164E-08 -153.6986867356 0.000000 0.258E-07 + 7 -153.7610861566 0.000000 0.104E-09 -153.6986867642 0.000000 0.705E-09 + 8 -153.7610861568 0.000000 0.137E-10 -153.6986867649 0.000000 0.391E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864225 s ] [ CPU TIME: 914.431199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864535 s ] [ CPU TIME: 914.453473 s ] <<<<< .. + +* Energy of state 1 -153.7610861567541 +* S^2 of state 1 0.5746111149620473E-10 +* Energy of state 2 -153.6986867649055 +* S^2 of state 2 0.1082832988594904E-09 +* Saved determinants 1115 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.269113 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.941777 s ] [ CPU TIME: 919.139189 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.942067 s ] [ CPU TIME: 919.160528 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7610861567541 +* PT2 Energy denominator -153.6986867649055 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.955446 s ] [ CPU TIME: 920.093967 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.955729 s ] [ CPU TIME: 920.114494 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 36 +* pt2_n_tasks_max 1 +* Number of tasks 1115 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1915857959538698E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.1812018150 0.135E-03 1.3380369588 0.1523593929 1.0139 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.173502 s ] [ CPU TIME: 1003.568320 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.173796 s ] [ CPU TIME: 1003.590252 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 39 +* pt2_n_tasks_max 1 +* Number of tasks 1115 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1915866900235414E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1300071024 0.440E-03 1.3448393250 0.1622674330 1.1172 +========== ================= =========== =============== =============== ================= + n_d = 1576 + Using pt2-matching weight in selection + # PT2 weight 0.8845483 1.130521 + # Total weight 0.8845483 1.269113 + +.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.510385 s ] [ CPU TIME: 1095.736720 s ] <<<<< .. + +* Number of generators 1115 + +.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.510686 s ] [ CPU TIME: 1095.759722 s ] <<<<< .. + +* Number of selectors 1115 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.233297 +* Correlation ratio 0.3072228638416651 + +Summary at N_det = 1115 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76108616 -153.69868676 +# Excit. (au) 0.00000000 0.06239939 +# Excit. (eV) 0.00000000 1.69797460 +# PT2 -0.42018654 0.00005699 -0.43135805 0.00008819 +# rPT2 -0.36462045 0.00004946 -0.37111411 0.00007588 +# +# E+PT2 -154.18127270 0.00005699 -154.13004482 0.00008819 +# E+rPT2 -154.12570660 0.00004946 -154.06980087 0.00007588 +# Excit. (au) 0.00000000 0.00008060 0.05122788 0.00010501 +# Excit. (eV) 0.00000000 0.00219331 1.39398228 0.00285739 +# ============ ============================= ============================= + + N_det = 1115 + N_states = 2 + N_sop = 298 + + * State 1 + < S^2 > = 5.746111149620473E-011 + E = -153.761086156754 + Variance = 1.33804567884458 + PT norm = 0.390377189032468 + PT2 = -0.420186542665965 + rPT2 = -0.364620446784724 + E+PT2 = -154.181272699420 +/- 5.699467370439590E-005 + E+rPT2 = -154.125706603539 +/- 4.945761294160960E-005 + + * State 2 + < S^2 > = 1.082832988594904E-010 + E = -153.698686764905 + Variance = 1.34419321997070 + PT norm = 0.402905290810490 + PT2 = -0.431358050129937 + rPT2 = -0.371114105294699 + E+PT2 = -154.130044815035 +/- 8.819367067988740E-005 + E+rPT2 = -154.069800870200 +/- 7.587644458510184E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.239939184860077E-002 1.69797460176868 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.122788438462872E-002 1.39398228108520 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.590573333861926E-002 1.52127308440036 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.760605281874 + Vee = 149.757925657930 + Vecp = 0.000000000000000E+000 + T = 153.791773860145 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.240714269878 + Vee = 149.417134454668 + Vecp = 0.000000000000000E+000 + T = 153.675073443260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3954 -154.17576088 + -0.4114 -154.17302613 + -0.4196 -154.17462255 + -0.4258 -154.18682634 + -0.4368 -154.19980639 + -0.4440 -154.26101586 + -0.4015 -154.12908120 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4007 -154.13538766 0.04037322 1.09861171 + -0.4181 -154.13457805 0.03844807 1.04622578 + -0.4332 -154.14106124 0.03356131 0.91325011 + -0.4453 -154.14446277 0.04236357 1.15277186 + -0.4590 -154.15375930 0.04604709 1.25300562 + -0.4517 -154.21907986 0.04193599 1.14113698 + 0.0000 91.49608507 245.62516627 6683.80382444 + =========== =================== =================== =================== + +* Number of unique alpha determinants 867 +* Number of unique beta determinants 867 + +.. >>>>> [ RES MEM : 1.111546 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.563401 s ] [ CPU TIME: 1099.478454 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2697 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6262600421905518E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7611102484 0.000017 0.202E-01 -153.6987504949 0.000045 0.214E-01 + 2 -153.8037199674 0.000004 0.180E-02 -153.7408411963 0.000009 0.446E-02 + 3 -153.8043246644 0.000002 0.523E-04 -153.7417036499 0.000002 0.148E-03 + 4 -153.8043838180 0.000000 0.158E-05 -153.7418754757 0.000000 0.108E-04 + 5 -153.8043858186 0.000000 0.488E-07 -153.7418885808 0.000000 0.601E-06 + 6 -153.8043858769 0.000000 0.266E-08 -153.7418891925 0.000000 0.261E-07 + 7 -153.8043858799 0.000000 0.349E-09 -153.7418892221 0.000000 0.817E-09 + 8 -153.8043858803 0.000000 0.235E-10 -153.7418892230 0.000000 0.335E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.604014 s ] [ CPU TIME: 1102.394223 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.604319 s ] [ CPU TIME: 1102.416993 s ] <<<<< .. + +* Energy of state 1 -153.8043858802735 +* S^2 of state 1 0.3803158025315625E-10 +* Energy of state 2 -153.7418892229638 +* S^2 of state 2 0.7220539919784759E-10 +* Saved determinants 2697 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.202627 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.745442 s ] [ CPU TIME: 1110.554293 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.745737 s ] [ CPU TIME: 1110.576166 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8043858802735 +* PT2 Energy denominator -153.7418892229638 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.758177 s ] [ CPU TIME: 1111.456357 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.758484 s ] [ CPU TIME: 1111.478453 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 52 +* pt2_n_tasks_max 1 +* Number of tasks 2697 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3654376860707998E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1721356499 0.437E-03 1.2293602769 0.1265460595 1.8150 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799434 s ] [ CPU TIME: 1252.626338 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799730 s ] [ CPU TIME: 1252.648927 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 56 +* pt2_n_tasks_max 1 +* Number of tasks 2697 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3654388781636953E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1198270011 0.910E-03 1.2391270715 0.1345104968 1.8302 + 30 -154.1194415945 0.893E-04 1.2371131623 0.1344153093 2.8722 +========== ================= =========== =============== =============== ================= + n_d = 3814 + Using pt2-matching weight in selection + # PT2 weight 0.9102365 1.098616 + # Total weight 0.9102365 1.202627 + +.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.909014 s ] [ CPU TIME: 1467.352039 s ] <<<<< .. + +* Number of generators 2697 + +.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.909301 s ] [ CPU TIME: 1467.373582 s ] <<<<< .. + +* Number of selectors 2697 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.207884 +* Correlation ratio 0.3854971540281991 + +Summary at N_det = 2697 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80438588 -153.74188922 +# Excit. (au) 0.00000000 0.06249666 +# Excit. (eV) 0.00000000 1.70062133 +# PT2 -0.36815282 0.00012163 -0.37753178 0.00007387 +# rPT2 -0.32677505 0.00010796 -0.33280044 0.00006512 +# +# E+PT2 -154.17253870 0.00012163 -154.11942100 0.00007387 +# E+rPT2 -154.13116093 0.00010796 -154.07468966 0.00006512 +# Excit. (au) 0.00000000 0.00017201 0.05311769 0.00014230 +# Excit. (eV) 0.00000000 0.00468063 1.44540666 0.00387232 +# ============ ============================= ============================= + + N_det = 2697 + N_states = 2 + N_sop = 648 + + * State 1 + < S^2 > = 3.803158025315625E-011 + E = -153.804385880274 + Variance = 1.23129454741194 + PT norm = 0.355843544310918 + PT2 = -0.368152817404162 + rPT2 = -0.326775048445942 + E+PT2 = -154.172538697678 +/- 1.216293348056864E-004 + E+rPT2 = -154.131160928719 +/- 1.079590591043692E-004 + + * State 2 + < S^2 > = 7.220539919784759E-011 + E = -153.741889222964 + Variance = 1.23705353180994 + PT norm = 0.366618202835052 + PT2 = -0.377531779875471 + rPT2 = -0.332800437004988 + E+PT2 = -154.119421002839 +/- 7.387158905182708E-005 + E+rPT2 = -154.074689659969 +/- 6.511901362796553E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.249665730967990E-002 1.70062133080960 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.311769483837031E-002 1.44540666291885 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.647126875064146E-002 1.53666209281161 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.771364976257 + Vee = 149.681077493843 + Vecp = 0.000000000000000E+000 + T = 153.836081995096 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.190922192278 + Vee = 149.307489209968 + Vecp = 0.000000000000000E+000 + T = 153.691724152301 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3646 -154.17825615 + -0.3954 -154.17725553 + -0.4114 -154.17572192 + -0.4196 -154.17612608 + -0.4258 -154.18185526 + -0.4368 -154.18868525 + -0.4440 -154.22085241 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3711 -154.11715470 0.06110145 1.66265583 + -0.4007 -154.12417751 0.05307801 1.44432683 + -0.4181 -154.12636714 0.04935478 1.34301248 + -0.4332 -154.13094183 0.04518425 1.22952647 + -0.4453 -154.13416552 0.04768974 1.29770431 + -0.4590 -154.14065135 0.04803389 1.30706931 + -0.4517 -154.18019803 0.04065439 1.10626265 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1715 +* Number of unique beta determinants 1715 + +.. >>>>> [ RES MEM : 1.144508 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.969477 s ] [ CPU TIME: 1471.639966 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 6512 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1382718980312347E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8044328579 0.000029 0.251E-01 -153.7418946133 0.000003 0.257E-01 + 2 -153.8636124652 0.000004 0.233E-02 -153.7985800633 0.000009 0.431E-02 + 3 -153.8645305987 0.000002 0.942E-04 -153.7997306044 0.000001 0.194E-03 + 4 -153.8646408438 0.000000 0.523E-05 -153.7999469895 0.000000 0.229E-04 + 5 -153.8646475595 0.000000 0.222E-06 -153.7999715624 0.000000 0.152E-05 + 6 -153.8646478423 0.000000 0.896E-08 -153.7999734130 0.000000 0.576E-07 + 7 -153.8646478539 0.000000 0.550E-09 -153.7999734930 0.000000 0.310E-08 + 8 -153.8646478546 0.000000 0.640E-10 -153.7999734965 0.000000 0.192E-09 + 9 -153.8646478546 0.000000 0.323E-11 -153.7999734967 0.000000 0.902E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.152248 GB ] [ VIRT MEM : 7.895775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.058622 s ] [ CPU TIME: 1477.959220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.059105 s ] [ CPU TIME: 1477.994298 s ] <<<<< .. + +* Energy of state 1 -153.8646478546411 +* S^2 of state 1 0.6920649218016460E-11 +* Energy of state 2 -153.7999734967482 +* S^2 of state 2 0.7865827855381601E-11 +* Saved determinants 6512 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.178348 + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.289171 s ] [ CPU TIME: 1489.251391 s ] <<<<< .. + +* Number of generators 6510 + +.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.289482 s ] [ CPU TIME: 1489.274041 s ] <<<<< .. + +* Number of selectors 6510 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8646478546411 +* PT2 Energy denominator -153.7999734967482 + +.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.302139 s ] [ CPU TIME: 1490.168364 s ] <<<<< .. + +* Number of generators 6508 + +.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.302438 s ] [ CPU TIME: 1490.189840 s ] <<<<< .. + +* Number of selectors 6508 +* Number of comb teeth 70 +* pt2_n_tasks_max 1 +* Number of tasks 6508 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7846712753176689E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1650570255 0.918E-03 1.0724063853 0.0963014840 3.5166 + 29 -154.1649412999 0.117E-03 1.0716529979 0.0962652736 4.5788 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.364792 s ] [ CPU TIME: 1841.003922 s ] <<<<< .. + +* Number of generators 6504 + +.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.365057 s ] [ CPU TIME: 1841.023731 s ] <<<<< .. + +* Number of selectors 6504 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 6504 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7846710860729217E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1103514254 0.581E-03 1.0858210724 0.1027398986 3.6242 +========== ================= =========== =============== =============== ================= + n_d = 9209 + Using pt2-matching weight in selection + # PT2 weight 0.9062746 1.103418 + # Total weight 0.9062746 1.178348 + +.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.337227 s ] [ CPU TIME: 2116.115076 s ] <<<<< .. + +* Number of generators 6510 + +.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.337552 s ] [ CPU TIME: 2116.139028 s ] <<<<< .. + +* Number of selectors 6510 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.212915 +* Correlation ratio 0.4919464216684878 + +Summary at N_det = 6512 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86464785 -153.79997350 +# Excit. (au) 0.00000000 0.06467436 +# Excit. (eV) 0.00000000 1.75987961 +# PT2 -0.30031444 0.00011519 -0.31060639 0.00018823 +# rPT2 -0.27394335 0.00010508 -0.28164951 0.00017068 +# +# E+PT2 -154.16496229 0.00011519 -154.11057989 0.00018823 +# E+rPT2 -154.13859120 0.00010508 -154.08162301 0.00017068 +# Excit. (au) 0.00000000 0.00016291 0.05438240 0.00022068 +# Excit. (eV) 0.00000000 0.00443300 1.47982103 0.00600506 +# ============ ============================= ============================= + + N_det = 6512 + N_states = 2 + N_sop = 1440 + + * State 1 + < S^2 > = 6.920649218016460E-012 + E = -153.864647854641 + Variance = 1.07186816554522 + PT norm = 0.310265614391887 + PT2 = -0.300314436158497 + rPT2 = -0.273943347858911 + E+PT2 = -154.164962290800 +/- 1.151944795675611E-004 + E+rPT2 = -154.138591202500 +/- 1.050790690959251E-004 + + * State 2 + < S^2 > = 7.865827855381601E-012 + E = -153.799973496748 + Variance = 1.08665022439567 + PT norm = 0.320642742496308 + PT2 = -0.310606394856768 + rPT2 = -0.281649510624275 + E+PT2 = -154.110579891605 +/- 1.882302218997079E-004 + E+rPT2 = -154.081623007372 +/- 1.706820939961610E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.467435789292608E-002 1.75987960514632 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.438239919465593E-002 1.47982103479173 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.696819512755269E-002 1.55018415355527 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.709768479660 + Vee = 149.528470030244 + Vecp = 0.000000000000000E+000 + T = 153.866830987730 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.073617912289 + Vee = 149.113888188192 + Vecp = 0.000000000000000E+000 + T = 153.709936620304 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3268 -154.17711872 + -0.3646 -154.17751253 + -0.3954 -154.17727627 + -0.4114 -154.17654760 + -0.4196 -154.17666829 + -0.4258 -154.17956158 + -0.4368 -154.18323268 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3328 -154.11979971 0.05731900 1.55973011 + -0.3711 -154.11884378 0.05866876 1.59645877 + -0.4007 -154.12148336 0.05579292 1.51820324 + -0.4181 -154.12298031 0.05356729 1.45764091 + -0.4332 -154.12574179 0.05092650 1.38578117 + -0.4453 -154.12799868 0.05156290 1.40309847 + -0.4590 -154.13216974 0.05106294 1.38949395 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3376 +* Number of unique beta determinants 3376 + +.. >>>>> [ RES MEM : 1.176815 GB ] [ VIRT MEM : 7.906033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.435136 s ] [ CPU TIME: 2123.073292 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 15725 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3095235303044319E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8646564794 0.000005 0.281E-01 -153.7999767112 0.000002 0.305E-01 + 2 -153.9393617517 0.000003 0.254E-02 -153.8759815308 0.000003 0.395E-02 + 3 -153.9406146020 0.000001 0.133E-03 -153.8774791041 0.000001 0.246E-03 + 4 -153.9407954453 0.000000 0.681E-05 -153.8777854954 0.000000 0.214E-04 + 5 -153.9408062645 0.000000 0.303E-06 -153.8778140496 0.000000 0.152E-05 + 6 -153.9408067488 0.000000 0.146E-07 -153.8778161355 0.000000 0.784E-07 + 7 -153.9408067709 0.000000 0.543E-09 -153.8778162531 0.000000 0.262E-08 + 8 -153.9408067718 0.000000 0.442E-10 -153.8778162571 0.000000 0.139E-09 + 9 -153.9408067719 0.000000 0.379E-11 -153.8778162573 0.000000 0.855E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.203995 GB ] [ VIRT MEM : 7.921173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.696968 s ] [ CPU TIME: 2141.834402 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.196949 GB ] [ VIRT MEM : 7.910229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.698324 s ] [ CPU TIME: 2141.932601 s ] <<<<< .. + +* Energy of state 1 -153.9408067718521 +* S^2 of state 1 0.6457790425108481E-11 +* Energy of state 2 -153.8778162572585 +* S^2 of state 2 0.1911643443134569E-10 +* Saved determinants 15725 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.190107 + +.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.247826 s ] [ CPU TIME: 2170.309695 s ] <<<<< .. + +* Number of generators 15719 + +.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.248147 s ] [ CPU TIME: 2170.332662 s ] <<<<< .. + +* Number of selectors 15719 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9408067718521 +* PT2 Energy denominator -153.8778162572585 + +.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.264541 s ] [ CPU TIME: 2171.476077 s ] <<<<< .. + +* Number of generators 15715 + +.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.264849 s ] [ CPU TIME: 2171.498095 s ] <<<<< .. + +* Number of selectors 15715 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 16137 +* Number of fragmented tasks 422 +* Number of threads for PT2 72 +* Memory (Gb) 0.1797475444152951 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1624104483 0.114E-02 0.8671617010 0.0647339221 3.9274 + 14 -154.1625962117 0.298E-03 0.8683281245 0.0647847223 5.1123 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.431620 s ] [ CPU TIME: 2604.640745 s ] <<<<< .. + +* Number of generators 15715 + +.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.431909 s ] [ CPU TIME: 2604.663904 s ] <<<<< .. + +* Number of selectors 15715 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 16044 +* Number of fragmented tasks 329 +* Number of threads for PT2 72 +* Memory (Gb) 0.1797477530315518 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1063833896 0.142E-02 0.8826554780 0.0682362823 4.1410 + 14 -154.1064524855 0.527E-03 0.8828345866 0.0682649461 5.1916 + 19 -154.1064847009 0.368E-03 0.8834328251 0.0682536292 6.3578 +========== ================= =========== =============== =============== ================= + n_d = 22238 + Using pt2-matching weight in selection + # PT2 weight 0.8804466 1.135787 + # Total weight 0.8804466 1.190107 + +.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.514534 s ] [ CPU TIME: 3100.368497 s ] <<<<< .. + +* Number of generators 15719 + +.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.514851 s ] [ CPU TIME: 3100.391805 s ] <<<<< .. + +* Number of selectors 15719 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.214279 +* Correlation ratio 0.6211544925410355 + +Summary at N_det = 15725 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.94080677 -153.87781626 +# Excit. (au) 0.00000000 0.06299051 +# Excit. (eV) 0.00000000 1.71405988 +# PT2 -0.22171730 0.00025493 -0.22869616 0.00031007 +# rPT2 -0.20823225 0.00023942 -0.21408249 0.00029026 +# +# E+PT2 -154.16252407 0.00025493 -154.10651242 0.00031007 +# E+rPT2 -154.14903902 0.00023942 -154.09189875 0.00029026 +# Excit. (au) 0.00000000 0.00036052 0.05601165 0.00040141 +# Excit. (eV) 0.00000000 0.00981026 1.52415515 0.01092306 +# ============ ============================= ============================= + + N_det = 15725 + N_states = 2 + N_sop = 3314 + + * State 1 + < S^2 > = 6.457790425108481E-012 + E = -153.940806771852 + Variance = 0.868136740380555 + PT norm = 0.254479217973418 + PT2 = -0.221717297412028 + rPT2 = -0.208232245419626 + E+PT2 = -154.162524069264 +/- 2.549263561215694E-004 + E+rPT2 = -154.149039017272 +/- 2.394214983289698E-004 + + * State 2 + < S^2 > = 1.911643443134569E-011 + E = -153.877816257258 + Variance = 0.883517903076914 + PT norm = 0.261269746289335 + PT2 = -0.228696164597471 + rPT2 = -0.214082491203056 + E+PT2 = -154.106512421856 +/- 3.100748971768205E-004 + E+rPT2 = -154.091898748462 +/- 2.902611268710330E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.299051459359362E-002 1.71405987724638 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.601164740815057E-002 1.52415515415628 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.714026881017276E-002 1.55486651878457 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.635254100270 + Vee = 149.343508177484 + Vecp = 0.000000000000000E+000 + T = 153.901119543889 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.056540071978 + Vee = 148.958743849353 + Vecp = 0.000000000000000E+000 + T = 153.770160358322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2739 -154.18214715 + -0.3268 -154.18035270 + -0.3646 -154.17976748 + -0.3954 -154.17925946 + -0.4114 -154.17866826 + -0.4196 -154.17857440 + -0.4258 -154.18002065 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2816 -154.12445689 0.05769027 1.56983269 + -0.3328 -154.12287379 0.05747891 1.56408133 + -0.3711 -154.12176194 0.05800554 1.57841184 + -0.4007 -154.12247332 0.05678613 1.54523002 + -0.4181 -154.12309734 0.05557091 1.51216221 + -0.4332 -154.12451118 0.05406322 1.47113575 + -0.4453 -154.12580684 0.05421381 1.47523343 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7042 +* Number of unique beta determinants 7042 + +.. >>>>> [ RES MEM : 1.471096 GB ] [ VIRT MEM : 8.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.675025 s ] [ CPU TIME: 3111.678918 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 37965 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7127704843878746E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9408078558 0.000001 0.258E-01 -153.8778168787 0.000000 0.266E-01 + 2 -154.0201411682 0.000002 0.167E-02 -153.9562996269 0.000002 0.223E-02 + 3 -154.0212098607 0.000001 0.110E-03 -153.9574795351 0.000000 0.174E-03 + 4 -154.0213640021 0.000000 0.543E-05 -153.9576951832 0.000000 0.119E-04 + 5 -154.0213739364 0.000000 0.305E-06 -153.9577140330 0.000000 0.999E-06 + 6 -154.0213744741 0.000000 0.122E-07 -153.9577155049 0.000000 0.554E-07 + 7 -154.0213744972 0.000000 0.440E-09 -153.9577155945 0.000000 0.236E-08 + 8 -154.0213744980 0.000000 0.223E-10 -153.9577155986 0.000000 0.920E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.512321 GB ] [ VIRT MEM : 8.183174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.498927 s ] [ CPU TIME: 3170.838934 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.497265 GB ] [ VIRT MEM : 8.157288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.501266 s ] [ CPU TIME: 3171.007416 s ] <<<<< .. + +* Energy of state 1 -154.0213744980315 +* S^2 of state 1 0.1162088437562969E-09 +* Energy of state 2 -153.9577155985621 +* S^2 of state 2 0.1678858383246259E-09 +* Saved determinants 37965 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.202415 + +.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.256593 s ] [ CPU TIME: 3205.794923 s ] <<<<< .. + +* Number of generators 37953 + +.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.256977 s ] [ CPU TIME: 3205.822866 s ] <<<<< .. + +* Number of selectors 37953 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0213744980315 +* PT2 Energy denominator -153.9577155985621 + +.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.279664 s ] [ CPU TIME: 3207.446151 s ] <<<<< .. + +* Number of generators 37941 + +.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.280026 s ] [ CPU TIME: 3207.472830 s ] <<<<< .. + +* Number of selectors 37941 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 47774 +* Number of fragmented tasks 8499 +* Number of threads for PT2 72 +* Memory (Gb) 0.4242193887755275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1666383634 0.162E-02 0.6341768022 0.0380801318 4.5483 + 6 -154.1671351968 0.808E-03 0.6352908859 0.0382649282 5.6296 + 8 -154.1672888699 0.535E-03 0.6354805398 0.0383222556 6.7647 + 11 -154.1670582712 0.431E-03 0.6341514965 0.0382816747 8.1587 + 14 -154.1668253304 0.397E-03 0.6330257204 0.0382256024 9.2356 + 19 -154.1665512715 0.326E-03 0.6319317521 0.0381570587 10.7918 + 24 -154.1665651082 0.308E-03 0.6318206977 0.0381720321 12.6870 + 28 -154.1662879508 0.281E-03 0.6305261810 0.0381087319 13.8846 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.159240 s ] [ CPU TIME: 4327.456418 s ] <<<<< .. + +* Number of generators 37938 + +.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.159621 s ] [ CPU TIME: 4327.484016 s ] <<<<< .. + +* Number of selectors 37938 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 46964 +* Number of fragmented tasks 8028 +* Number of threads for PT2 72 +* Memory (Gb) 0.4242192404717207 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1084971061 0.757E-03 0.6464191490 0.0403602383 4.6741 + 8 -154.1075107312 0.531E-03 0.6408328444 0.0401850160 6.6662 + 12 -154.1082062006 0.467E-03 0.6437737383 0.0403696370 8.5946 + 19 -154.1088263606 0.399E-03 0.6483284556 0.0404455789 10.6976 + 25 -154.1085876455 0.327E-03 0.6473227908 0.0403869333 12.8618 + 30 -154.1083784378 0.309E-03 0.6462072479 0.0403467182 14.3520 + 35 -154.1083771204 0.270E-03 0.6461403078 0.0403469553 15.7721 +========== ================= =========== =============== =============== ================= + n_d = 53690 + Using pt2-matching weight in selection + # PT2 weight 0.8629203 1.158856 + # Total weight 0.8629203 1.202415 + +.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.032359 s ] [ CPU TIME: 5519.836232 s ] <<<<< .. + +* Number of generators 37953 + +.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.032726 s ] [ CPU TIME: 5519.863921 s ] <<<<< .. + +* Number of selectors 37953 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.247592 +* Correlation ratio 0.7514226731963757 + +Summary at N_det = 37965 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.02137450 -153.95771560 +# Excit. (au) 0.00000000 0.06365890 +# Excit. (eV) 0.00000000 1.73224756 +# PT2 -0.14491678 0.00026840 -0.15066032 0.00024571 +# rPT2 -0.13959640 0.00025855 -0.14481715 0.00023618 +# +# E+PT2 -154.16629128 0.00026840 -154.10837592 0.00024571 +# E+rPT2 -154.16097090 0.00025855 -154.10253275 0.00023618 +# Excit. (au) 0.00000000 0.00037958 0.05791535 0.00036388 +# Excit. (eV) 0.00000000 0.01032878 1.57595769 0.00990180 +# ============ ============================= ============================= + + N_det = 37965 + N_states = 2 + N_sop = 7622 + + * State 1 + < S^2 > = 1.162088437562969E-010 + E = -154.021374498032 + Variance = 0.630472106730295 + PT norm = 0.195224417700435 + PT2 = -0.144916777340434 + rPT2 = -0.139596399342748 + E+PT2 = -154.166291275372 +/- 2.684003040812061E-004 + E+rPT2 = -154.160970897374 +/- 2.585464341662591E-004 + + * State 2 + < S^2 > = 1.678858383246259E-010 + E = -153.957715598562 + Variance = 0.646204837299610 + PT norm = 0.200869639442798 + PT2 = -0.150660321871663 + rPT2 = -0.144817150834474 + E+PT2 = -154.108375920434 +/- 2.457093787567505E-004 + E+rPT2 = -154.102532749397 +/- 2.361798496300295E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.365889946937386E-002 1.73224756321028 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.791535493814495E-002 1.57595769484400 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.843814797762548E-002 1.59018362360262 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.597630237449 + Vee = 149.181847717132 + Vecp = 0.000000000000000E+000 + T = 153.944588415241 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.063487174898 + Vee = 148.828251935769 + Vecp = 0.000000000000000E+000 + T = 153.827700033523 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2082 -154.18523879 + -0.2739 -154.18407007 + -0.3268 -154.18279416 + -0.3646 -154.18210434 + -0.3954 -154.18154703 + -0.4114 -154.18103353 + -0.4196 -154.18084753 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2141 -154.12476589 0.06047291 1.64555226 + -0.2816 -154.12464685 0.05942322 1.61698871 + -0.3328 -154.12389387 0.05890029 1.60275904 + -0.3711 -154.12318288 0.05892145 1.60333505 + -0.4007 -154.12337682 0.05817021 1.58289278 + -0.4181 -154.12363695 0.05739658 1.56184112 + -0.4332 -154.12438671 0.05646082 1.53637781 + =========== =================== =================== =================== + +* Number of unique alpha determinants 15457 +* Number of unique beta determinants 15457 + +.. >>>>> [ RES MEM : 2.034340 GB ] [ VIRT MEM : 8.579052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.501578 s ] [ CPU TIME: 5553.476798 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 90024 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1651770845055580 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0213747838 0.000000 0.171E-01 -153.9577156009 0.000000 0.178E-01 + 2 -154.0767962311 0.000002 0.571E-03 -154.0131369674 0.000002 0.670E-03 + 3 -154.0774166762 0.000000 0.693E-04 -154.0138025689 0.000000 0.975E-04 + 4 -154.0774794067 0.000000 0.327E-05 -154.0138727148 0.000000 0.439E-05 + 5 -154.0774841565 0.000000 0.220E-06 -154.0138788704 0.000000 0.466E-06 + 6 -154.0774844996 0.000000 0.120E-07 -154.0138794448 0.000000 0.325E-07 + 7 -154.0774845236 0.000000 0.763E-09 -154.0138795013 0.000000 0.249E-08 + 8 -154.0774845250 0.000000 0.449E-10 -154.0138795059 0.000000 0.189E-09 + 9 -154.0774845251 -0.000000 0.232E-11 -154.0138795063 0.000000 0.123E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.137230 GB ] [ VIRT MEM : 8.699249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.161483 s ] [ CPU TIME: 5816.306211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.097008 GB ] [ VIRT MEM : 8.638206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.166765 s ] [ CPU TIME: 5816.686273 s ] <<<<< .. + +* Energy of state 1 -154.0774845251192 +* S^2 of state 1 -0.2843385581938936E-12 +* Energy of state 2 -154.0138795062693 +* S^2 of state 2 0.9065758463186809E-12 +* Saved determinants 90024 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.252412 + +.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.641111 s ] [ CPU TIME: 5865.896369 s ] <<<<< .. + +* Number of generators 89937 + +.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.641619 s ] [ CPU TIME: 5865.933373 s ] <<<<< .. + +* Number of selectors 89937 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0774845251192 +* PT2 Energy denominator -154.0138795062693 + +.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.688032 s ] [ CPU TIME: 5869.265668 s ] <<<<< .. + +* Number of generators 89850 + +.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.688538 s ] [ CPU TIME: 5869.302685 s ] <<<<< .. + +* Number of selectors 89850 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 122358 +* Number of fragmented tasks 13680 +* Number of threads for PT2 72 +* Memory (Gb) 0.9964806865900755 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1730015836 0.160E-02 0.4665487376 0.0219778695 9.6929 + 7 -154.1727452369 0.653E-03 0.4635457277 0.0219691236 11.3953 + 9 -154.1734154413 0.692E-03 0.4673110579 0.0220891880 12.4148 + 11 -154.1731984367 0.776E-03 0.4665420688 0.0220247571 14.2348 + 14 -154.1730943858 0.610E-03 0.4666515176 0.0219789826 16.1908 + 17 -154.1730418553 0.477E-03 0.4668938103 0.0219475479 17.4674 + 19 -154.1729822734 0.449E-03 0.4665258741 0.0219430029 18.4729 + 21 -154.1729823839 0.408E-03 0.4657709866 0.0219672956 19.7598 + 22 -154.1728161763 0.424E-03 0.4646447593 0.0219416390 22.0678 + 28 -154.1729856991 0.356E-03 0.4657725726 0.0219703007 23.9298 + 30 -154.1731223300 0.345E-03 0.4666832674 0.0219960085 25.6998 + 33 -154.1729104851 0.340E-03 0.4659381604 0.0219374824 27.8815 + 35 -154.1729515098 0.322E-03 0.4664575722 0.0219332451 29.0638 + 39 -154.1728977945 0.282E-03 0.4658836382 0.0219325452 30.0898 + 41 -154.1727897895 0.283E-03 0.4652515703 0.0219129000 32.5618 + 47 -154.1728939840 0.278E-03 0.4661583854 0.0219244075 34.3089 + 48 -154.1729223982 0.274E-03 0.4662970331 0.0219292699 36.9718 + 55 -154.1728463854 0.245E-03 0.4654911161 0.0219231186 38.1228 + 58 -154.1728027372 0.244E-03 0.4652928615 0.0219152117 40.3368 + 62 -154.1726799349 0.218E-03 0.4642401904 0.0219063008 41.3759 + 70 -154.1727404996 0.188E-03 0.4646703230 0.0219135412 42.5363 + 71 -154.1727316696 0.186E-03 0.4646653009 0.0219099186 44.1568 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.918814 s ] [ CPU TIME: 9069.337265 s ] <<<<< .. + +* Number of generators 89860 + +.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.919302 s ] [ CPU TIME: 9069.372833 s ] <<<<< .. + +* Number of selectors 89860 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 120154 +* Number of fragmented tasks 13122 +* Number of threads for PT2 72 +* Memory (Gb) 0.9964811809360981 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1133082741 0.158E-02 0.4744853863 0.0234534137 6.9204 + 4 -154.1130590417 0.110E-02 0.4730924718 0.0233969053 8.9437 + 6 -154.1137881917 0.862E-03 0.4776621723 0.0234911832 10.5022 + 8 -154.1142469758 0.778E-03 0.4809511271 0.0235236528 11.5688 + 10 -154.1145387328 0.616E-03 0.4824699139 0.0235831726 13.5439 + 11 -154.1144377045 0.565E-03 0.4821136881 0.0235646377 14.6417 + 15 -154.1147868811 0.536E-03 0.4838183046 0.0236464503 17.2454 + 18 -154.1149446144 0.530E-03 0.4845050701 0.0236827802 18.5038 + 22 -154.1144490578 0.498E-03 0.4820211794 0.0235727105 20.8487 + 25 -154.1142808137 0.432E-03 0.4811378536 0.0235398755 22.6167 + 28 -154.1143922297 0.395E-03 0.4821207556 0.0235503932 23.7327 + 30 -154.1144779308 0.361E-03 0.4825899559 0.0235663299 25.1744 + 32 -154.1144633305 0.338E-03 0.4825147783 0.0235644476 26.6895 + 34 -154.1144206337 0.314E-03 0.4826214008 0.0235424530 28.1277 + 38 -154.1145432109 0.322E-03 0.4827201335 0.0235909943 30.3021 + 41 -154.1145589092 0.323E-03 0.4823812495 0.0236105187 32.2248 + 42 -154.1145241406 0.317E-03 0.4821837513 0.0236034430 34.2017 + 47 -154.1145842042 0.305E-03 0.4824347483 0.0236209619 35.2138 + 52 -154.1145331158 0.291E-03 0.4821123466 0.0236108475 36.3250 + 55 -154.1145260032 0.268E-03 0.4820744494 0.0236115830 37.9337 + 58 -154.1144619204 0.255E-03 0.4814606535 0.0236087511 39.6117 + 67 -154.1145794972 0.251E-03 0.4826042410 0.0236154904 41.0387 + 69 -154.1145639056 0.244E-03 0.4825545532 0.0236116604 44.8097 + 77 -154.1145902400 0.220E-03 0.4826347942 0.0236211603 45.8726 + 80 -154.1145581624 0.203E-03 0.4824967942 0.0236130329 47.0517 + 87 -154.1145583326 0.190E-03 0.4825690850 0.0236101739 48.4587 + 91 -154.1146109479 0.178E-03 0.4829075642 0.0236181290 50.8339 +========== ================= =========== =============== =============== ================= + n_d = 127313 + Using pt2-matching weight in selection + # PT2 weight 0.8316724 1.202397 + # Total weight 0.8316724 1.252412 + +.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.202024 s ] [ CPU TIME: 12703.537831 s ] <<<<< .. + +* Number of generators 89937 + +.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.202511 s ] [ CPU TIME: 12703.572434 s ] <<<<< .. + +* Number of selectors 89937 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.321319 +* Correlation ratio 0.8368712935415119 + +Summary at N_det = 90024 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07748453 -154.01387951 +# Excit. (au) 0.00000000 0.06360502 +# Excit. (eV) 0.00000000 1.73078140 +# PT2 -0.09523573 0.00017745 -0.10074134 0.00017521 +# rPT2 -0.09319357 0.00017364 -0.09841686 0.00017116 +# +# E+PT2 -154.17272026 0.00017745 -154.11462084 0.00017521 +# E+rPT2 -154.17067809 0.00017364 -154.11229636 0.00017116 +# Excit. (au) 0.00000000 0.00025095 0.05809941 0.00024937 +# Excit. (eV) 0.00000000 0.00682873 1.58096619 0.00678571 +# ============ ============================= ============================= + + N_det = 90024 + N_states = 2 + N_sop = 17093 + + * State 1 + < S^2 > = -2.843385581938936E-013 + E = -154.077484525119 + Variance = 0.464462284279399 + PT norm = 0.148030871993916 + PT2 = -9.523573052927650E-002 + rPT2 = -9.319356693717908E-002 + E+PT2 = -154.172720255648 +/- 1.774493417901810E-004 + E+rPT2 = -154.170678092056 +/- 1.736442511668234E-004 + + * State 2 + < S^2 > = 9.065758463186809E-013 + E = -154.013879506269 + Variance = 0.483058367116307 + PT norm = 0.153683751480008 + PT2 = -0.100741335786187 + rPT2 = -9.841685798834768E-002 + E+PT2 = -154.114620842056 +/- 1.752060363224255E-004 + E+rPT2 = -154.112296364258 +/- 1.711633805615041E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.360501884987002E-002 1.73078139630169 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.809941359295930E-002 1.58096618790542 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.838172779868955E-002 1.58864835173502 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.678453179525 + Vee = 149.151363803147 + Vecp = 0.000000000000000E+000 + T = 153.999785244214 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.159011811945 + Vee = 148.808141622070 + Vecp = 0.000000000000000E+000 + T = 153.887171076562 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1396 -154.19017363 + -0.2082 -154.18772265 + -0.2739 -154.18634431 + -0.3268 -154.18516980 + -0.3646 -154.18445116 + -0.3954 -154.18388131 + -0.4114 -154.18340464 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1448 -154.13300538 0.05716825 1.55562794 + -0.2141 -154.12885413 0.05886852 1.60189472 + -0.2816 -154.12754146 0.05880285 1.60010762 + -0.3328 -154.12655863 0.05861117 1.59489177 + -0.3711 -154.12578753 0.05866363 1.59631932 + -0.4007 -154.12566128 0.05822003 1.58424836 + -0.4181 -154.12567395 0.05773070 1.57093288 + =========== =================== =================== =================== + +* Number of unique beta determinants 35202 +* Number of unique alpha determinants 35202 + +.. >>>>> [ RES MEM : 3.050068 GB ] [ VIRT MEM : 9.229137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.821559 s ] [ CPU TIME: 12819.521282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 217360 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3923803083598614 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0774850566 0.000000 0.567E-02 -154.0138759968 0.000004 0.646E-02 + 2 -154.0958999417 0.000001 0.997E-03 -154.0344798793 0.000001 0.152E-02 + 3 -154.0966852589 0.000001 0.135E-03 -154.0356887511 0.000000 0.312E-03 + 4 -154.0969576544 0.000000 0.471E-04 -154.0362232998 0.000000 0.102E-03 + 5 -154.0970212445 0.000000 0.176E-05 -154.0363551629 0.000000 0.444E-05 + 6 -154.0970248724 0.000000 0.144E-06 -154.0363634513 0.000000 0.405E-06 + 7 -154.0970251448 0.000000 0.115E-07 -154.0363641458 0.000000 0.265E-07 + 8 -154.0970251652 0.000000 0.950E-09 -154.0363641948 0.000000 0.203E-08 + 9 -154.0970251674 0.000000 0.143E-09 -154.0363641985 0.000000 0.197E-09 + 10 -154.0970251676 0.000000 0.100E-10 -154.0363641989 0.000000 0.156E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.785439 GB ] [ VIRT MEM : 8.994595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.443880 s ] [ CPU TIME: 13849.857316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.678707 GB ] [ VIRT MEM : 8.848591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.459105 s ] [ CPU TIME: 13850.951490 s ] <<<<< .. + +* Energy of state 1 -154.0970251676225 +* S^2 of state 1 0.1557289588808099E-10 +* Energy of state 2 -154.0363641988733 +* S^2 of state 2 0.1060784129915800E-10 +* Saved determinants 217360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.368011 + +.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.862420 s ] [ CPU TIME: 13926.048645 s ] <<<<< .. + +* Number of generators 216326 + +.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.863193 s ] [ CPU TIME: 13926.105805 s ] <<<<< .. + +* Number of selectors 216326 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* PT2 Energy denominator -154.0970251676225 +* PT2 Energy denominator -154.0363641988733 + +.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.002375 s ] [ CPU TIME: 13936.099729 s ] <<<<< .. + +* Number of generators 215524 + +.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.003136 s ] [ CPU TIME: 13936.156370 s ] <<<<< .. + +* Number of selectors 215524 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 284179 +* Number of fragmented tasks 17011 +* Number of threads for PT2 72 +* Memory (Gb) 2.396193711012602 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1782175572 0.219E-02 0.4216402221 0.0172108090 15.9495 + 4 -154.1794780311 0.201E-02 0.4303028515 0.0174125586 18.4891 + 6 -154.1791377611 0.124E-02 0.4272377078 0.0173997881 20.6148 + 7 -154.1788851192 0.107E-02 0.4252387318 0.0173663389 22.3009 + 8 -154.1786130858 0.908E-03 0.4228986934 0.0173399667 29.5058 + 15 -154.1787736778 0.657E-03 0.4239582655 0.0173586794 32.9398 + 18 -154.1785377350 0.548E-03 0.4224435199 0.0173145415 34.8459 + 19 -154.1783408243 0.555E-03 0.4209717119 0.0172858609 37.3088 + 20 -154.1784228101 0.542E-03 0.4215890526 0.0172911290 40.7268 + 26 -154.1782820455 0.429E-03 0.4210196270 0.0172554059 42.3398 + 27 -154.1783453154 0.417E-03 0.4216458645 0.0172609773 44.8248 + 28 -154.1783574528 0.402E-03 0.4219731830 0.0172576879 46.2648 + 29 -154.1783984216 0.376E-03 0.4221103330 0.0172650863 48.6448 + 31 -154.1783972386 0.351E-03 0.4219687555 0.0172686687 49.7305 + 34 -154.1784607285 0.307E-03 0.4219944799 0.0172912779 52.2998 + 35 -154.1784614891 0.298E-03 0.4218506671 0.0172954551 55.8373 + 40 -154.1784918663 0.269E-03 0.4221390194 0.0172960293 58.0827 + 41 -154.1784678800 0.263E-03 0.4219813302 0.0172915911 60.4376 + 43 -154.1783298050 0.255E-03 0.4213343319 0.0172601048 61.8850 + 45 -154.1783049709 0.249E-03 0.4212813511 0.0172530510 63.4158 + 50 -154.1783503924 0.242E-03 0.4213778828 0.0172660715 66.6428 + 52 -154.1783333723 0.236E-03 0.4212422759 0.0172618108 69.7578 + 56 -154.1783545976 0.220E-03 0.4212876138 0.0172691510 70.9768 + 58 -154.1783197474 0.214E-03 0.4211937042 0.0172596210 72.5287 + 61 -154.1783395084 0.200E-03 0.4215054105 0.0172537814 74.8598 + 64 -154.1783053403 0.198E-03 0.4214322646 0.0172439719 76.1168 + 67 -154.1783689042 0.187E-03 0.4220365189 0.0172470839 77.5398 + 69 -154.1783546231 0.182E-03 0.4218806204 0.0172481309 78.6712 + 74 -154.1782691082 0.179E-03 0.4212778444 0.0172370175 81.7038 + 77 -154.1783798648 0.184E-03 0.4220522899 0.0172521249 83.2389 + 81 -154.1784311885 0.178E-03 0.4224211563 0.0172591165 85.5108 + 84 -154.1784970116 0.184E-03 0.4228545617 0.0172678947 86.5757 + 85 -154.1784918451 0.181E-03 0.4228235576 0.0172670269 89.3198 + 91 -154.1785019020 0.174E-03 0.4229583427 0.0172669232 94.5147 + 98 -154.1785125742 0.165E-03 0.4229879637 0.0172706975 95.5338 + 103 -154.1785731249 0.158E-03 0.4232178397 0.0172861777 100.7484 + 109 -154.1785177560 0.147E-03 0.4228193080 0.0172782128 101.8404 + 113 -154.1785309844 0.143E-03 0.4229262866 0.0172799212 103.0859 + 114 -154.1785318439 0.141E-03 0.4229403561 0.0172798172 106.7077 + 122 -154.1785502383 0.130E-03 0.4230330830 0.0172843552 108.5582 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.584272 s ] [ CPU TIME: 21707.922234 s ] <<<<< .. + +* Number of generators 215734 + +.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.585048 s ] [ CPU TIME: 21707.977812 s ] <<<<< .. + +* Number of selectors 215734 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 281464 +* Number of fragmented tasks 17038 +* Number of threads for PT2 72 +* Memory (Gb) 2.396204092279076 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1196717188 0.854E-03 0.4225949396 0.0180792716 16.5815 + 5 -154.1199889833 0.528E-03 0.4266191372 0.0180238155 20.0839 + 7 -154.1194591837 0.711E-03 0.4245034980 0.0179041003 22.4784 + 8 -154.1196862458 0.683E-03 0.4262645134 0.0179266327 24.6926 + 9 -154.1198266852 0.569E-03 0.4275970219 0.0179387201 26.4519 + 12 -154.1199172177 0.508E-03 0.4275106203 0.0179758171 29.1350 + 13 -154.1198159098 0.478E-03 0.4263276469 0.0179854228 32.1928 + 15 -154.1199906623 0.462E-03 0.4275670960 0.0180077879 34.5499 + 18 -154.1201513571 0.397E-03 0.4285190216 0.0180350478 35.7422 + 19 -154.1201863080 0.377E-03 0.4289541646 0.0180338690 37.5329 + 20 -154.1202632418 0.360E-03 0.4293283802 0.0180538116 39.6112 + 23 -154.1205600525 0.376E-03 0.4320169090 0.0180719338 41.6782 + 25 -154.1204487559 0.366E-03 0.4315495828 0.0180493960 43.5519 + 26 -154.1205701795 0.351E-03 0.4319644684 0.0180887718 45.4753 + 28 -154.1207718031 0.356E-03 0.4327835365 0.0181348262 48.4219 + 30 -154.1209314343 0.356E-03 0.4338764644 0.0181576327 50.0259 + 31 -154.1209089237 0.351E-03 0.4333905633 0.0181665666 52.1439 + 34 -154.1208993530 0.329E-03 0.4336501373 0.0181561670 53.6239 + 36 -154.1208569217 0.314E-03 0.4332985502 0.0181514998 55.9679 + 37 -154.1208761214 0.306E-03 0.4333577635 0.0181562502 57.1267 + 40 -154.1209367418 0.266E-03 0.4336517308 0.0181657351 59.3389 + 41 -154.1209598107 0.261E-03 0.4336073604 0.0181744936 60.6409 + 42 -154.1209226328 0.257E-03 0.4334513343 0.0181659100 62.6809 + 46 -154.1209439866 0.242E-03 0.4331815170 0.0181819071 64.3349 + 47 -154.1208927577 0.242E-03 0.4327478223 0.0181778386 68.1679 + 52 -154.1208933843 0.217E-03 0.4327779622 0.0181750721 70.4033 + 56 -154.1208809736 0.200E-03 0.4323872820 0.0181837303 71.4729 + 58 -154.1207796092 0.211E-03 0.4318465986 0.0181643883 73.4469 + 63 -154.1209231606 0.221E-03 0.4328279831 0.0181859943 75.8489 + 67 -154.1209450208 0.212E-03 0.4329023310 0.0181917958 76.9045 + 68 -154.1209353601 0.214E-03 0.4328480981 0.0181896140 78.1824 + 69 -154.1209187752 0.211E-03 0.4327572627 0.0181855665 80.4469 + 71 -154.1209322801 0.207E-03 0.4329967920 0.0181830394 81.8399 + 74 -154.1208751924 0.206E-03 0.4326822252 0.0181718545 83.2639 + 78 -154.1208111506 0.187E-03 0.4322157947 0.0181655770 84.9631 + 80 -154.1208058527 0.183E-03 0.4322444852 0.0181630575 88.2399 + 87 -154.1208494849 0.182E-03 0.4325435816 0.0181684125 90.3739 + 89 -154.1208470716 0.178E-03 0.4325331819 0.0181683085 91.9571 + 91 -154.1208330863 0.174E-03 0.4324723173 0.0181644954 93.4339 + 93 -154.1207887995 0.173E-03 0.4322411653 0.0181553714 94.5669 + 97 -154.1207795678 0.158E-03 0.4323342934 0.0181480354 97.7354 + 104 -154.1207569527 0.156E-03 0.4321670729 0.0181460476 100.1088 + 105 -154.1207604939 0.155E-03 0.4322367933 0.0181450354 103.0299 + 114 -154.1207025057 0.147E-03 0.4321905893 0.0181244600 106.8554 +========== ================= =========== =============== =============== ================= + n_d = 307393 + Using pt2-matching weight in selection + # PT2 weight 0.7883006 1.268552 + # Total weight 0.7883006 1.368011 + +.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.457403 s ] [ CPU TIME: 29366.791067 s ] <<<<< .. + +* Number of generators 216326 + +.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.458174 s ] [ CPU TIME: 29366.847357 s ] <<<<< .. + +* Number of selectors 216326 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.381982 +* Correlation ratio 0.8612957871946604 + +Summary at N_det = 217360 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09702517 -154.03636420 +# Excit. (au) 0.00000000 0.06066097 +# Excit. (eV) 0.00000000 1.65066968 +# PT2 -0.08152507 0.00012988 -0.08431164 0.00014487 +# rPT2 -0.08013990 0.00012767 -0.08281117 0.00014229 +# +# E+PT2 -154.17855024 0.00012988 -154.12067584 0.00014487 +# E+rPT2 -154.17716507 0.00012767 -154.11917537 0.00014229 +# Excit. (au) 0.00000000 0.00018367 0.05787440 0.00019457 +# Excit. (eV) 0.00000000 0.00499804 1.57484317 0.00529440 +# ============ ============================= ============================= + + N_det = 217360 + N_states = 2 + N_sop = 33405 + + * State 1 + < S^2 > = 1.557289588808099E-011 + E = -154.097025167622 + Variance = 0.423033082961030 + PT norm = 0.131469978386002 + PT2 = -8.152507063264980E-002 + rPT2 = -8.013990406377006E-002 + E+PT2 = -154.178550238255 +/- 1.298775271453701E-004 + E+rPT2 = -154.177165071686 +/- 1.276708193528535E-004 + + * State 2 + < S^2 > = 1.060784129915800E-011 + E = -154.036364198873 + Variance = 0.432049703462301 + PT norm = 0.134607589285529 + PT2 = -8.431164237072156E-002 + rPT2 = -8.281116996375761E-002 + E+PT2 = -154.120675841244 +/- 1.448709177951463E-004 + E+rPT2 = -154.119175368837 +/- 1.422926876882371E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.066096874911864E-002 1.65066968127826 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.787439701104688E-002 1.57484317244413 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.798970284914162E-002 1.57798080533958 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.805471776207 + Vee = 149.216656298989 + Vecp = 0.000000000000000E+000 + T = 154.041970702551 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.418031838775 + Vee = 148.972439131682 + Vecp = 0.000000000000000E+000 + T = 153.959408901175 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0932 -154.21699036 + -0.1396 -154.19627497 + -0.2082 -154.19170974 + -0.2739 -154.18967530 + -0.3268 -154.18827730 + -0.3646 -154.18741941 + -0.3954 -154.18676491 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0984 -154.15567862 0.06131174 1.66837804 + -0.1448 -154.13906269 0.05721228 1.55682611 + -0.2141 -154.13328412 0.05842562 1.58984282 + -0.2816 -154.13116384 0.05851146 1.59217866 + -0.3328 -154.12987347 0.05840383 1.58924987 + -0.3711 -154.12895592 0.05846349 1.59087328 + -0.4007 -154.12861899 0.05814593 1.58223188 + =========== =================== =================== =================== + +* Number of unique beta determinants 74795 +* Number of unique alpha determinants 74795 + +.. >>>>> [ RES MEM : 3.254742 GB ] [ VIRT MEM : 9.244549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.399056 s ] [ CPU TIME: 29720.316643 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 524441 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9165960252285004 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0970124050 0.000006 0.237E-02 -154.0363305260 0.000012 0.301E-02 + 2 -154.1052478099 0.000000 0.538E-03 -154.0468542564 0.000000 0.829E-03 + 3 -154.1056426732 0.000000 0.874E-04 -154.0474505489 0.000000 0.189E-03 + 4 -154.1058540669 0.000000 0.264E-04 -154.0478317926 0.000000 0.571E-04 + 5 -154.1059072932 0.000000 0.165E-05 -154.0479389947 0.000000 0.414E-05 + 6 -154.1059108403 0.000000 0.180E-06 -154.0479467727 0.000000 0.449E-06 + 7 -154.1059112187 0.000000 0.169E-07 -154.0479476001 0.000000 0.338E-07 + 8 -154.1059112525 0.000000 0.162E-08 -154.0479476690 0.000000 0.304E-08 + 9 -154.1059112566 0.000000 0.306E-09 -154.0479476748 0.000000 0.324E-09 + 10 -154.1059112572 0.000000 0.280E-10 -154.0479476755 0.000000 0.354E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.697678 GB ] [ VIRT MEM : 9.844742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.460432 s ] [ CPU TIME: 32807.012969 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.205521 GB ] [ VIRT MEM : 9.257328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.533545 s ] [ CPU TIME: 32811.997522 s ] <<<<< .. + +* Energy of state 1 -154.1059112572138 +* S^2 of state 1 0.3190373048657686E-10 +* Energy of state 2 -154.0479476754522 +* S^2 of state 2 0.8536438945566483E-10 +* Saved determinants 524441 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.437218 + +.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.475786 s ] [ CPU TIME: 32937.621186 s ] <<<<< .. + +* Number of generators 520331 + +.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.477284 s ] [ CPU TIME: 32937.727908 s ] <<<<< .. + +* Number of selectors 520331 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* PT2 Energy denominator -154.1059112572138 +* PT2 Energy denominator -154.0479476754522 + +.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.907532 s ] [ CPU TIME: 32968.199231 s ] <<<<< .. + +* Number of generators 515891 + +.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.908970 s ] [ CPU TIME: 32968.301542 s ] <<<<< .. + +* Number of selectors 515891 +* Number of comb teeth 100 +* pt2_n_tasks_max 52 +* Number of tasks 677771 +* Number of fragmented tasks 19210 +* Number of threads for PT2 72 +* Memory (Gb) 5.771528637297451 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1799241857 0.751E-03 0.3883542172 0.0153834914 34.0757 + 4 -154.1807536794 0.104E-02 0.3949012438 0.0154601181 35.1312 + 5 -154.1799127368 0.116E-02 0.3916419231 0.0152357713 43.5560 + 7 -154.1806644219 0.973E-03 0.3953205401 0.0153907402 45.7413 + 8 -154.1804792900 0.798E-03 0.3942182439 0.0153651542 49.8431 + 9 -154.1804755252 0.700E-03 0.3947803844 0.0153403552 54.1000 + 11 -154.1807603830 0.739E-03 0.3962527029 0.0153932747 58.5373 + 12 -154.1807476633 0.685E-03 0.3965181835 0.0153796911 60.7200 + 13 -154.1810445817 0.698E-03 0.3982472382 0.0154365702 65.1558 + 14 -154.1812627020 0.683E-03 0.3995455536 0.0154790695 69.2660 + 18 -154.1811540778 0.520E-03 0.3989740560 0.0154562959 71.0983 + 19 -154.1811261019 0.492E-03 0.3987664960 0.0154499123 75.3710 + 20 -154.1811180533 0.457E-03 0.3990221455 0.0154408321 78.4440 + 22 -154.1810557991 0.420E-03 0.3987866205 0.0154243200 81.3460 + 24 -154.1809288434 0.399E-03 0.3979217747 0.0154056136 86.4020 + 26 -154.1808368397 0.349E-03 0.3972885654 0.0153954971 88.3692 + 27 -154.1809583527 0.358E-03 0.3979316729 0.0154199503 92.8915 + 29 -154.1808938770 0.337E-03 0.3980901642 0.0153945910 99.7890 + 30 -154.1809517373 0.331E-03 0.3984628899 0.0154020338 100.8300 + 32 -154.1811698315 0.338E-03 0.3998212835 0.0154393025 103.2830 + 33 -154.1811938754 0.328E-03 0.4002533724 0.0154324351 106.6650 + 34 -154.1811743588 0.319E-03 0.4001772010 0.0154263917 109.8805 + 36 -154.1812836776 0.320E-03 0.4010043811 0.0154419453 112.3620 + 39 -154.1811297839 0.304E-03 0.3999907857 0.0154164977 127.6100 + 45 -154.1811976997 0.279E-03 0.4011325725 0.0154034817 128.6204 + 47 -154.1812611880 0.275E-03 0.4016236339 0.0154133325 133.0030 + 51 -154.1812461606 0.268E-03 0.4016168727 0.0154046223 138.3810 + 52 -154.1812339624 0.263E-03 0.4014733536 0.0154056833 139.7747 + 54 -154.1811173113 0.259E-03 0.4007872807 0.0153859439 143.3720 + 56 -154.1810809021 0.253E-03 0.4006894029 0.0153767125 145.4452 + 61 -154.1810276142 0.239E-03 0.4005527599 0.0153623965 147.4648 + 62 -154.1810352786 0.225E-03 0.4006053667 0.0153629441 152.2766 + 63 -154.1810538910 0.222E-03 0.4006441272 0.0153680020 154.3970 + 68 -154.1811484282 0.225E-03 0.4011657850 0.0153872785 157.2900 + 70 -154.1811199088 0.219E-03 0.4011275008 0.0153787814 160.5980 + 71 -154.1811080999 0.207E-03 0.4009848736 0.0153788894 163.0270 + 74 -154.1811257471 0.200E-03 0.4011996385 0.0153778921 166.0489 + 75 -154.1811325675 0.197E-03 0.4013309850 0.0153758227 169.9762 + 77 -154.1811682925 0.194E-03 0.4016072732 0.0153795102 172.6670 + 82 -154.1811429499 0.194E-03 0.4016551988 0.0153678717 174.9310 + 85 -154.1811438742 0.195E-03 0.4016126371 0.0153697892 176.9740 + 86 -154.1811204625 0.194E-03 0.4013617571 0.0153691229 178.4481 + 87 -154.1811270985 0.192E-03 0.4012821718 0.0153736615 180.2281 + 91 -154.1810728375 0.182E-03 0.4008340422 0.0153677346 182.6150 + 92 -154.1810816731 0.181E-03 0.4008478118 0.0153700921 184.9070 + 93 -154.1810934939 0.179E-03 0.4008948294 0.0153722445 189.7480 + 97 -154.1810501936 0.174E-03 0.4005699048 0.0153674411 194.2055 + 103 -154.1810255959 0.166E-03 0.4004567769 0.0153620896 195.5000 + 104 -154.1810337740 0.164E-03 0.4005340107 0.0153626249 198.1256 + 105 -154.1810411485 0.163E-03 0.4006185132 0.0153625000 199.9074 + 111 -154.1810705674 0.164E-03 0.4007287129 0.0153696403 202.7880 + 114 -154.1811178364 0.163E-03 0.4010389345 0.0153768723 204.4981 + 115 -154.1811302018 0.162E-03 0.4011300359 0.0153785934 210.9993 + 120 -154.1811947629 0.156E-03 0.4015481485 0.0153880573 212.1990 + 123 -154.1812148313 0.156E-03 0.4016786546 0.0153909479 217.6520 + 124 -154.1812056664 0.155E-03 0.4016177719 0.0153897047 220.3670 + 126 -154.1812182046 0.154E-03 0.4017236264 0.0153909341 222.3153 + 131 -154.1812451930 0.153E-03 0.4017311193 0.0154011446 224.1570 + 135 -154.1812688604 0.150E-03 0.4019395159 0.0154031265 225.3890 + 136 -154.1812790919 0.149E-03 0.4020330981 0.0154036800 227.4560 + 137 -154.1812970123 0.149E-03 0.4021598076 0.0154058220 228.8680 + 138 -154.1813159490 0.149E-03 0.4022894070 0.0154086313 230.1116 + 139 -154.1813301455 0.149E-03 0.4023768494 0.0154109612 233.9489 + 143 -154.1813216324 0.149E-03 0.4023616001 0.0154082699 237.3138 + 147 -154.1813356149 0.146E-03 0.4024678936 0.0154099949 239.8314 + 149 -154.1813763057 0.137E-03 0.4026778520 0.0154187504 242.4969 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.896177 s ] [ CPU TIME: 50306.095098 s ] <<<<< .. + +* Number of generators 518087 + +.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 722.897684 s ] [ CPU TIME: 50306.203927 s ] <<<<< .. + +* Number of selectors 518087 +* Number of comb teeth 100 +* pt2_n_tasks_max 52 +* Number of tasks 676523 +* Number of fragmented tasks 19836 +* Number of threads for PT2 72 +* Memory (Gb) 5.771637195684016 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1221439007 0.238E-03 0.3943782911 0.0152581728 34.2784 + 4 -154.1231846370 0.115E-02 0.4001531943 0.0154515830 36.1353 + 5 -154.1234802029 0.858E-03 0.4024993812 0.0154868712 43.7675 + 7 -154.1235014992 0.832E-03 0.4022228713 0.0154980792 46.9403 + 8 -154.1240408851 0.893E-03 0.4051053786 0.0156016482 52.1674 + 9 -154.1242761459 0.818E-03 0.4065778044 0.0156412062 58.1333 + 12 -154.1247415987 0.695E-03 0.4098764755 0.0157040883 59.9475 + 13 -154.1247665865 0.638E-03 0.4104021983 0.0156919724 62.1792 + 14 -154.1245984793 0.579E-03 0.4094825368 0.0156588959 67.8764 + 17 -154.1240283485 0.644E-03 0.4054899211 0.0155827803 73.9513 + 19 -154.1239510521 0.572E-03 0.4040108706 0.0155951594 76.6943 + 20 -154.1239145911 0.543E-03 0.4039026874 0.0155848004 81.6943 + 22 -154.1238252471 0.493E-03 0.4034132923 0.0155694208 84.4704 + 23 -154.1238767945 0.473E-03 0.4036910670 0.0155812011 86.2147 + 24 -154.1239768410 0.464E-03 0.4043230565 0.0155971859 91.1243 + 27 -154.1238835197 0.403E-03 0.4040558591 0.0155686638 95.3353 + 28 -154.1239249358 0.390E-03 0.4041796577 0.0155789637 97.2794 + 29 -154.1238665251 0.381E-03 0.4037171760 0.0155726057 105.2981 + 30 -154.1238420592 0.369E-03 0.4036078333 0.0155684596 108.0234 + 32 -154.1237710290 0.351E-03 0.4031255742 0.0155606842 109.1621 + 33 -154.1237615225 0.340E-03 0.4032016079 0.0155543782 110.4664 + 34 -154.1237389877 0.331E-03 0.4032515989 0.0155467325 112.7325 + 36 -154.1237278960 0.294E-03 0.4029413300 0.0155487861 114.9733 + 39 -154.1236826125 0.279E-03 0.4025328760 0.0155458292 117.8947 + 40 -154.1238272335 0.308E-03 0.4034223949 0.0155722129 123.1934 + 41 -154.1238775597 0.282E-03 0.4037282344 0.0155803539 124.6703 + 42 -154.1238246805 0.280E-03 0.4034511817 0.0155695744 127.1032 + 43 -154.1239225639 0.291E-03 0.4039894564 0.0155896799 128.7013 + 45 -154.1240241101 0.286E-03 0.4044233733 0.0156110857 130.7763 + 47 -154.1240128617 0.278E-03 0.4042319860 0.0156121793 135.4863 + 49 -154.1239741966 0.270E-03 0.4038711110 0.0156088225 137.5799 + 50 -154.1239975965 0.266E-03 0.4039262957 0.0156157576 143.3854 + 55 -154.1240452701 0.256E-03 0.4040722774 0.0156291364 148.6844 + 58 -154.1240189230 0.251E-03 0.4038584308 0.0156284879 149.9243 + 62 -154.1241719084 0.253E-03 0.4049194277 0.0156491759 151.9273 + 63 -154.1241706452 0.249E-03 0.4048714618 0.0156508992 157.1403 + 70 -154.1242553383 0.246E-03 0.4052688895 0.0156701222 161.8413 + 73 -154.1242312324 0.237E-03 0.4052521578 0.0156603363 163.1843 + 74 -154.1242685705 0.231E-03 0.4056430986 0.0156605086 166.6133 + 78 -154.1242776778 0.223E-03 0.4056474649 0.0156634378 167.6885 + 79 -154.1243071869 0.222E-03 0.4058655927 0.0156680626 169.5173 + 80 -154.1243054314 0.220E-03 0.4058919063 0.0156675003 173.5355 + 81 -154.1243664100 0.225E-03 0.4062936785 0.0156766669 174.5489 + 83 -154.1243506497 0.220E-03 0.4060955867 0.0156778948 177.3367 + 84 -154.1243505321 0.217E-03 0.4060796609 0.0156784680 181.1274 + 89 -154.1243180784 0.209E-03 0.4058626776 0.0156740585 182.9584 + 92 -154.1243580009 0.203E-03 0.4061984034 0.0156774517 186.8924 + 93 -154.1243434819 0.201E-03 0.4061048805 0.0156750835 188.8044 + 94 -154.1243531407 0.199E-03 0.4061851068 0.0156754744 191.6473 + 97 -154.1243669555 0.194E-03 0.4063132572 0.0156766724 194.6765 + 101 -154.1244105363 0.189E-03 0.4066780925 0.0156818461 197.5803 + 104 -154.1244405016 0.186E-03 0.4068255103 0.0156893746 203.0094 + 111 -154.1244142408 0.181E-03 0.4067015479 0.0156839703 206.5350 + 113 -154.1244361559 0.175E-03 0.4067802511 0.0156904179 208.7180 + 114 -154.1244364993 0.174E-03 0.4067442965 0.0156914754 210.8793 + 119 -154.1244070861 0.173E-03 0.4065050503 0.0156875805 215.1293 + 120 -154.1244140467 0.172E-03 0.4065640379 0.0156885039 217.7164 + 124 -154.1244003440 0.170E-03 0.4064745270 0.0156867919 219.8454 + 125 -154.1244202551 0.170E-03 0.4066105966 0.0156901902 223.8646 + 128 -154.1244157285 0.164E-03 0.4066163107 0.0156894417 228.1396 + 133 -154.1244103710 0.161E-03 0.4065221319 0.0156901941 229.5033 + 136 -154.1244007118 0.159E-03 0.4064951928 0.0156868775 230.7373 + 137 -154.1243942778 0.157E-03 0.4064479803 0.0156851069 234.4614 + 141 -154.1243601150 0.154E-03 0.4062858679 0.0156782402 236.7495 + 143 -154.1243362853 0.153E-03 0.4061280292 0.0156740862 239.2753 + 147 -154.1243004865 0.152E-03 0.4059186605 0.0156680807 241.6787 + 148 -154.1242650162 0.153E-03 0.4057635634 0.0156605558 244.0193 + 149 -154.1242751022 0.153E-03 0.4058078242 0.0156625586 245.8193 + 153 -154.1242839049 0.149E-03 0.4059003516 0.0156630804 249.2593 + 155 -154.1242802948 0.148E-03 0.4058484979 0.0156635540 251.5713 + 156 -154.1242653995 0.147E-03 0.4057237519 0.0156620983 252.7271 + 157 -154.1242607832 0.146E-03 0.4057026237 0.0156615100 254.9013 + 161 -154.1241949976 0.143E-03 0.4052499171 0.0156524969 256.8953 +========== ================= =========== =============== =============== ================= + n_d = 741671 + Using pt2-matching weight in selection + # PT2 weight 0.7803312 1.281507 + # Total weight 0.7803312 1.437218 + +.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.273982 s ] [ CPU TIME: 69007.038412 s ] <<<<< .. + +* Number of generators 520331 + +.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.275432 s ] [ CPU TIME: 69007.143096 s ] <<<<< .. + +* Number of selectors 520331 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.363293 +* Correlation ratio 0.8720833076476944 + +Summary at N_det = 524441 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10591126 -154.04794768 +# Excit. (au) 0.00000000 0.05796358 +# Excit. (eV) 0.00000000 1.57727001 +# PT2 -0.07544140 0.00013687 -0.07624120 0.00014193 +# rPT2 -0.07429633 0.00013479 -0.07506623 0.00013975 +# +# E+PT2 -154.18135265 0.00013687 -154.12418888 0.00014193 +# E+rPT2 -154.18020758 0.00013479 -154.12301391 0.00013975 +# Excit. (au) 0.00000000 0.00019357 0.05716378 0.00019718 +# Excit. (eV) 0.00000000 0.00526719 1.55550619 0.00536550 +# ============ ============================= ============================= + + N_det = 524441 + N_states = 2 + N_sop = 59804 + + * State 1 + < S^2 > = 3.190373048657686E-011 + E = -154.105911257214 + Variance = 0.402639557215571 + PT norm = 0.124145879508083 + PT2 = -7.544139627624508E-002 + rPT2 = -7.429632647796569E-002 + E+PT2 = -154.181352653490 +/- 1.368715912017130E-004 + E+rPT2 = -154.180207583692 +/- 1.347941173867583E-004 + + * State 2 + < S^2 > = 8.536438945566483E-011 + E = -154.047947675452 + Variance = 0.405184050354196 + PT norm = 0.125109730839152 + PT2 = -7.624120169147131E-002 + rPT2 = -7.506623164796246E-002 + E+PT2 = -154.124188877144 +/- 1.419345975089520E-004 + E+rPT2 = -154.123013907100 +/- 1.397472119941568E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.796358176161220E-002 1.57727001406612 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.716377634638597E-002 1.55550619167653 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.719367659162344E-002 1.55631981910936 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.912729313250 + Vee = 149.284259609308 + Vecp = 0.000000000000000E+000 + T = 154.072738839683 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.601769229771 + Vee = 149.091468906835 + Vecp = 0.000000000000000E+000 + T = 154.012533040440 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -154.21889064 + -0.0932 -154.21754037 + -0.1396 -154.19943539 + -0.2082 -154.19423028 + -0.2739 -154.19195017 + -0.3268 -154.19047570 + -0.3646 -154.18957047 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0828 -154.16021815 0.05867249 1.59656038 + -0.0984 -154.15714896 0.06039141 1.64333470 + -0.1448 -154.14251755 0.05691784 1.54881397 + -0.2141 -154.13626846 0.05796182 1.57722206 + -0.2816 -154.13381526 0.05813490 1.58193192 + -0.3328 -154.13239091 0.05808479 1.58056829 + -0.3711 -154.13141209 0.05815838 1.58257063 + =========== =================== =================== =================== + +* Number of unique beta determinants 157084 +* Number of unique alpha determinants 157084 + +.. >>>>> [ RES MEM : 3.272362 GB ] [ VIRT MEM : 9.442554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1004.443619 s ] [ CPU TIME: 70211.126013 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1265077 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.141924444586039 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1058512298 0.000030 0.176E-02 -154.0478894895 0.000031 0.183E-02 + 2 -154.1123944264 0.000001 0.292E-03 -154.0547201037 0.000001 0.314E-03 + 3 -154.1126059287 0.000000 0.386E-04 -154.0549411582 0.000000 0.623E-04 + 4 -154.1126945895 0.000000 0.112E-04 -154.0550682363 0.000000 0.242E-04 + 5 -154.1127207034 0.000000 0.121E-05 -154.0551194750 0.000000 0.225E-05 + 6 -154.1127235413 0.000000 0.208E-06 -154.0551239986 0.000000 0.338E-06 + 7 -154.1127239884 0.000000 0.183E-07 -154.0551245841 0.000000 0.290E-07 + 8 -154.1127240289 0.000000 0.200E-08 -154.0551246496 0.000000 0.410E-08 + 9 -154.1127240332 0.000000 0.274E-09 -154.0551246577 0.000000 0.515E-09 + 10 -154.1127240337 0.000000 0.259E-10 -154.0551246589 0.000000 0.679E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.373070 GB ] [ VIRT MEM : 10.766979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1161.955875 s ] [ CPU TIME: 81040.794616 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.185654 GB ] [ VIRT MEM : 9.351929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.105582 s ] [ CPU TIME: 81046.619937 s ] <<<<< .. + +* Energy of state 1 -154.1127240337188 +* S^2 of state 1 0.1963479869757375E-10 +* Energy of state 2 -154.0551246588757 +* S^2 of state 2 0.5942213004280491E-10 +* Saved determinants 1265077 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.396842 + +.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1181.259340 s ] [ CPU TIME: 81299.982908 s ] <<<<< .. + +* Number of generators 1252736 + +.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1181.262444 s ] [ CPU TIME: 81300.203166 s ] <<<<< .. + +* Number of selectors 1252736 +* Number of comb teeth 100 +* pt2_n_tasks_max 126 +* PT2 Energy denominator -154.1127240337188 +* PT2 Energy denominator -154.0551246588757 + +.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1182.342638 s ] [ CPU TIME: 81365.894407 s ] <<<<< .. + +* Number of generators 1240177 + +.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1182.345593 s ] [ CPU TIME: 81366.104413 s ] <<<<< .. + +* Number of selectors 1240177 +* Number of comb teeth 100 +* pt2_n_tasks_max 125 +* Number of tasks 1569957 +* Number of fragmented tasks 20837 +* Number of threads for PT2 72 +* Memory (Gb) 9.499595861099660 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1831052096 0.869E-03 0.3823470670 0.0140759334 94.5637 + 4 -154.1831048336 0.549E-03 0.3834245775 0.0140527141 103.4127 + 5 -154.1825133777 0.756E-03 0.3790391001 0.0139573353 109.5546 + 6 -154.1823519557 0.632E-03 0.3776259411 0.0139393007 122.4168 + 7 -154.1825447810 0.567E-03 0.3793560444 0.0139696668 133.9818 + 8 -154.1830996563 0.693E-03 0.3841428899 0.0140062305 143.8014 + 9 -154.1829403032 0.630E-03 0.3827844945 0.0139901182 147.5174 + 10 -154.1833073151 0.677E-03 0.3849359557 0.0140515145 150.9170 + 11 -154.1836756006 0.718E-03 0.3872849047 0.0141107287 167.3658 + 12 -154.1834486433 0.635E-03 0.3858641117 0.0140698953 169.2647 + 13 -154.1834205501 0.584E-03 0.3856880481 0.0140661413 173.5468 + 14 -154.1832658141 0.562E-03 0.3844548218 0.0140537567 185.7513 + 17 -154.1830855091 0.483E-03 0.3835911556 0.0140169615 191.0368 + 18 -154.1828331083 0.522E-03 0.3820674567 0.0139743426 197.0257 + 19 -154.1828974227 0.497E-03 0.3829159625 0.0139709958 217.6086 + 20 -154.1827580574 0.492E-03 0.3818943920 0.0139490156 219.2574 + 22 -154.1826549446 0.439E-03 0.3812310627 0.0139355277 227.6528 + 24 -154.1826495588 0.407E-03 0.3810031167 0.0139374594 232.4887 + 25 -154.1826220817 0.391E-03 0.3806549177 0.0139384497 243.7906 + 27 -154.1827658705 0.368E-03 0.3815699585 0.0139614623 251.4837 + 28 -154.1828487831 0.365E-03 0.3819178855 0.0139804673 259.6658 + 29 -154.1828839192 0.353E-03 0.3819777388 0.0139908270 272.1577 + 30 -154.1829735736 0.353E-03 0.3826286768 0.0140026885 285.5068 + 33 -154.1831292472 0.327E-03 0.3834392504 0.0140331254 296.8050 + 34 -154.1831813482 0.321E-03 0.3839250889 0.0140359734 299.9776 + 35 -154.1832029001 0.312E-03 0.3838403931 0.0140471306 302.1858 + 37 -154.1832547726 0.295E-03 0.3844622758 0.0140435156 316.3398 + 41 -154.1831846798 0.271E-03 0.3837614198 0.0140407072 328.1778 + 42 -154.1831257940 0.271E-03 0.3832631483 0.0140345835 340.3729 + 43 -154.1831029817 0.251E-03 0.3831777203 0.0140296316 341.6907 + 45 -154.1831380954 0.248E-03 0.3834247345 0.0140341657 345.6179 + 47 -154.1831792652 0.245E-03 0.3838297582 0.0140366264 358.4068 + 48 -154.1831732117 0.240E-03 0.3837965966 0.0140343946 359.6388 + 50 -154.1830867756 0.249E-03 0.3834097981 0.0140131518 363.0089 + 51 -154.1830893667 0.244E-03 0.3834124448 0.0140139735 378.0978 + 52 -154.1831617406 0.250E-03 0.3839921911 0.0140213987 383.9627 + 54 -154.1831501886 0.241E-03 0.3837881522 0.0140216229 389.1427 + 59 -154.1830969733 0.216E-03 0.3832397535 0.0140166941 396.1058 + 61 -154.1830674697 0.210E-03 0.3829976628 0.0140132610 402.9067 + 67 -154.1830465679 0.196E-03 0.3831255690 0.0140029478 410.6090 + 68 -154.1829933724 0.200E-03 0.3828240800 0.0139937240 417.3058 + 69 -154.1829914117 0.197E-03 0.3826882544 0.0139968924 425.7418 + 71 -154.1829472476 0.199E-03 0.3824374447 0.0139890602 441.5095 + 74 -154.1829698950 0.191E-03 0.3826762805 0.0139894073 452.0837 + 80 -154.1829184328 0.183E-03 0.3824574467 0.0139788814 460.3747 + 82 -154.1828280421 0.174E-03 0.3819085256 0.0139623161 472.2700 + 86 -154.1828468245 0.171E-03 0.3819739055 0.0139672279 475.7018 + 87 -154.1828259210 0.170E-03 0.3818114377 0.0139647750 484.2838 + 89 -154.1828099300 0.167E-03 0.3817131984 0.0139626698 491.4598 + 91 -154.1828041331 0.166E-03 0.3817829872 0.0139592419 495.4141 + 95 -154.1827496793 0.165E-03 0.3815170158 0.0139478260 502.6489 + 96 -154.1827485146 0.163E-03 0.3815212340 0.0139472257 507.1278 + 97 -154.1827455061 0.161E-03 0.3815087248 0.0139465569 509.1088 + 103 -154.1828006562 0.157E-03 0.3818023178 0.0139564586 523.1478 + 105 -154.1828154151 0.155E-03 0.3818920952 0.0139586915 532.3948 + 110 -154.1828672944 0.152E-03 0.3823841592 0.0139609675 533.6538 + 111 -154.1828539917 0.151E-03 0.3822714369 0.0139599874 536.7517 + 113 -154.1829163815 0.155E-03 0.3826513462 0.0139706410 541.8208 + 115 -154.1829347964 0.153E-03 0.3827209445 0.0139746318 545.7309 + 118 -154.1829358528 0.153E-03 0.3827461716 0.0139741787 552.0862 + 120 -154.1829265492 0.151E-03 0.3827234187 0.0139719730 562.7025 + 122 -154.1829309882 0.149E-03 0.3827511820 0.0139727521 564.6498 + 123 -154.1829467700 0.148E-03 0.3828999535 0.0139740852 577.7364 + 124 -154.1829612497 0.148E-03 0.3830254146 0.0139755134 581.2758 + 126 -154.1830469163 0.158E-03 0.3834922295 0.0139915272 583.4807 + 128 -154.1830760761 0.157E-03 0.3837582106 0.0139942217 589.6928 + 129 -154.1830747853 0.156E-03 0.3837174383 0.0139949407 592.6953 + 137 -154.1831488582 0.154E-03 0.3843104250 0.0140038035 608.1077 + 142 -154.1831673354 0.150E-03 0.3844109280 0.0140071235 616.2007 + 143 -154.1831801203 0.149E-03 0.3845259409 0.0140074970 618.8638 + 146 -154.1831796206 0.148E-03 0.3845770245 0.0140063479 625.1071 + 148 -154.1831520601 0.148E-03 0.3843923843 0.0140020088 627.6058 + 149 -154.1831733092 0.149E-03 0.3844854670 0.0140066579 646.9181 + 154 -154.1831564600 0.138E-03 0.3843992112 0.0140028134 651.2578 + 155 -154.1831441389 0.138E-03 0.3843284927 0.0140005271 656.9766 + 160 -154.1831102409 0.137E-03 0.3840992033 0.0139950116 661.7528 + 163 -154.1831541838 0.137E-03 0.3843948951 0.0140016824 670.9574 + 169 -154.1831279084 0.134E-03 0.3842516262 0.0139967495 672.8357 + 170 -154.1831414487 0.134E-03 0.3843559715 0.0139984308 677.5523 + 171 -154.1831422156 0.133E-03 0.3843272504 0.0139996408 678.9360 + 172 -154.1831558571 0.133E-03 0.3844611120 0.0140006254 686.1775 + 175 -154.1831314490 0.130E-03 0.3842264627 0.0139988727 691.2469 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1879.455068 s ] [ CPU TIME: 130606.078773 s ] <<<<< .. + +* Number of generators 1244077 + +.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1879.458164 s ] [ CPU TIME: 130606.301760 s ] <<<<< .. + +* Number of selectors 1244077 +* Number of comb teeth 100 +* pt2_n_tasks_max 125 +* Number of tasks 1563235 +* Number of fragmented tasks 21633 +* Number of threads for PT2 72 +* Memory (Gb) 9.499788656048477 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1264811764 0.568E-03 0.3942372129 0.0140590285 94.9361 + 4 -154.1263459061 0.409E-03 0.3932026728 0.0140361405 99.9921 + 5 -154.1264906845 0.361E-03 0.3914524933 0.0141357626 116.0207 + 6 -154.1271603186 0.763E-03 0.3956360587 0.0142459802 125.0703 + 7 -154.1268123945 0.735E-03 0.3928637978 0.0142032862 136.8361 + 8 -154.1262717917 0.847E-03 0.3885976763 0.0141440496 148.5775 + 9 -154.1261142373 0.713E-03 0.3873686672 0.0141363269 154.4431 + 10 -154.1255636477 0.852E-03 0.3830843354 0.0140714878 159.3910 + 11 -154.1255791942 0.776E-03 0.3834747534 0.0140615902 169.7411 + 12 -154.1257900928 0.739E-03 0.3847591390 0.0140966359 173.4071 + 13 -154.1256048184 0.704E-03 0.3836630190 0.0140651423 175.3055 + 14 -154.1254714221 0.656E-03 0.3827963623 0.0140445100 189.1681 + 15 -154.1253828771 0.617E-03 0.3822497212 0.0140258507 198.3802 + 17 -154.1253443114 0.552E-03 0.3818256889 0.0140312958 207.0492 + 18 -154.1251992030 0.541E-03 0.3805250657 0.0140176840 210.8249 + 19 -154.1249048243 0.592E-03 0.3784372036 0.0139752142 228.8921 + 22 -154.1252180339 0.574E-03 0.3804907373 0.0140221398 239.7111 + 23 -154.1251727682 0.550E-03 0.3805896917 0.0140072616 243.3871 + 24 -154.1252625529 0.534E-03 0.3809585890 0.0140268601 245.2761 + 27 -154.1254491700 0.490E-03 0.3825400979 0.0140528311 253.9721 + 28 -154.1254036005 0.474E-03 0.3821977021 0.0140491889 280.6361 + 29 -154.1252840997 0.473E-03 0.3813865216 0.0140310404 288.1561 + 30 -154.1252602466 0.457E-03 0.3812004346 0.0140271251 294.8800 + 31 -154.1251699630 0.459E-03 0.3805657542 0.0140148226 301.8202 + 32 -154.1251320482 0.446E-03 0.3802519903 0.0140104983 316.1640 + 35 -154.1251937894 0.413E-03 0.3803246890 0.0140298645 321.4131 + 36 -154.1251906731 0.401E-03 0.3805237196 0.0140217921 324.0523 + 40 -154.1251851528 0.360E-03 0.3807040159 0.0140117043 333.3011 + 41 -154.1251716768 0.351E-03 0.3806935931 0.0140076638 334.3511 + 42 -154.1252305512 0.348E-03 0.3809404837 0.0140208180 354.3091 + 45 -154.1251390681 0.334E-03 0.3805130139 0.0140004709 356.4521 + 47 -154.1250994484 0.322E-03 0.3802047555 0.0139941383 366.6161 + 50 -154.1251052940 0.302E-03 0.3800890526 0.0139968826 389.2241 + 54 -154.1251137048 0.280E-03 0.3802259842 0.0139938612 409.9427 + 63 -154.1251880131 0.252E-03 0.3809332775 0.0139979691 423.4961 + 67 -154.1251543743 0.247E-03 0.3806723416 0.0139925971 429.8021 + 69 -154.1251669275 0.240E-03 0.3806929565 0.0139959276 431.7851 + 71 -154.1252555276 0.242E-03 0.3812678444 0.0140116431 434.6714 + 72 -154.1252929331 0.241E-03 0.3815056398 0.0140177144 437.1560 + 74 -154.1253046989 0.238E-03 0.3817827295 0.0140141758 451.7233 + 77 -154.1253114565 0.235E-03 0.3816722370 0.0140189599 472.5623 + 84 -154.1253838011 0.232E-03 0.3823903882 0.0140213582 474.4791 + 85 -154.1253919801 0.230E-03 0.3824702007 0.0140215329 479.8981 + 86 -154.1253982641 0.227E-03 0.3824951054 0.0140228216 484.9351 + 91 -154.1254556408 0.226E-03 0.3828765200 0.0140315506 497.9844 + 93 -154.1254433709 0.217E-03 0.3827584329 0.0140298571 512.5429 + 100 -154.1254809463 0.207E-03 0.3828537804 0.0140392844 523.7491 + 105 -154.1254548016 0.193E-03 0.3826303694 0.0140375515 526.2561 + 110 -154.1255184553 0.190E-03 0.3829484614 0.0140507807 536.7721 + 113 -154.1254903118 0.187E-03 0.3827839254 0.0140468844 538.9494 + 114 -154.1255053249 0.186E-03 0.3828670832 0.0140495025 549.0611 + 119 -154.1254685838 0.181E-03 0.3826859876 0.0140432208 560.0711 + 120 -154.1254454226 0.181E-03 0.3825814795 0.0140383654 562.6251 + 122 -154.1254324901 0.179E-03 0.3825279868 0.0140353858 570.7431 + 123 -154.1254463623 0.178E-03 0.3825984397 0.0140378306 576.1061 + 124 -154.1254685802 0.178E-03 0.3827549479 0.0140410384 584.5371 + 128 -154.1254788865 0.170E-03 0.3827637148 0.0140438171 589.3021 + 131 -154.1254673306 0.167E-03 0.3827056208 0.0140421451 591.7132 + 132 -154.1254681722 0.165E-03 0.3827318812 0.0140415893 597.4110 + 136 -154.1254734066 0.164E-03 0.3826981285 0.0140446908 598.9545 + 137 -154.1254591362 0.164E-03 0.3826735299 0.0140402434 613.0872 + 143 -154.1254432173 0.161E-03 0.3825825742 0.0140367456 619.1391 + 146 -154.1254680868 0.159E-03 0.3827502895 0.0140401063 624.7244 + 147 -154.1254672888 0.153E-03 0.3827038161 0.0140413806 627.8356 + 148 -154.1254850496 0.153E-03 0.3828649768 0.0140432343 635.2761 + 152 -154.1254738702 0.149E-03 0.3828727925 0.0140390335 656.7894 + 161 -154.1256262047 0.146E-03 0.3839822716 0.0140611559 668.3101 + 163 -154.1256554273 0.147E-03 0.3841195724 0.0140675618 677.1006 + 169 -154.1256861661 0.144E-03 0.3842434887 0.0140748398 684.0118 + 170 -154.1256957492 0.143E-03 0.3842802585 0.0140772230 691.6055 + 172 -154.1256941517 0.142E-03 0.3842149573 0.0140783572 698.3071 + 175 -154.1256618622 0.140E-03 0.3840285372 0.0140720359 699.3762 + 176 -154.1256753521 0.140E-03 0.3841180418 0.0140742255 706.1575 + 177 -154.1256764571 0.140E-03 0.3841309570 0.0140742142 709.9900 + 182 -154.1256507437 0.137E-03 0.3840368020 0.0140682699 727.5159 + 192 -154.1256483213 0.135E-03 0.3840489060 0.0140668685 729.5035 + 199 -154.1256729484 0.133E-03 0.3842270163 0.0140704917 737.5780 + 203 -154.1256660148 0.129E-03 0.3841645737 0.0140701047 751.8500 +========== ================= =========== =============== =============== ================= + n_d = 1789089 + Using pt2-matching weight in selection + # PT2 weight 0.8226451 1.215591 + # Total weight 0.8226451 1.396842 + +.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.520169 s ] [ CPU TIME: 184160.769382 s ] <<<<< .. + +* Number of generators 1252736 + +.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.523296 s ] [ CPU TIME: 184160.991622 s ] <<<<< .. + +* Number of selectors 1252736 +* Number of comb teeth 100 +* pt2_n_tasks_max 126 + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.257036 +* Correlation ratio 0.8808645733411503 + +Summary at N_det = 1265077 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11272403 -154.05512466 +# Excit. (au) 0.00000000 0.05759937 +# Excit. (eV) 0.00000000 1.56735944 +# PT2 -0.07039945 0.00012935 -0.07053059 0.00012729 +# rPT2 -0.06942762 0.00012757 -0.06955208 0.00012553 +# +# E+PT2 -154.18312348 0.00012935 -154.12565525 0.00012729 +# E+rPT2 -154.18215165 0.00012757 -154.12467674 0.00012553 +# Excit. (au) 0.00000000 0.00018293 0.05746823 0.00018148 +# Excit. (eV) 0.00000000 0.00497788 1.56379087 0.00493836 +# ============ ============================= ============================= + + N_det = 1265077 + N_states = 2 + N_sop = 100423 + + * State 1 + < S^2 > = 1.963479869757375E-011 + E = -154.112724033719 + Variance = 0.384160509150249 + PT norm = 0.118312084752642 + PT2 = -7.039944615611131E-002 + rPT2 = -6.942761578896095E-002 + E+PT2 = -154.183123479875 +/- 1.293536106890659E-004 + E+rPT2 = -154.182151649508 +/- 1.275679465420864E-004 + + * State 2 + < S^2 > = 5.942213004280491E-011 + E = -154.055124658876 + Variance = 0.384075429427846 + PT norm = 0.118611620484470 + PT2 = -7.053058848089055E-002 + rPT2 = -6.955207998463107E-002 + E+PT2 = -154.125655247357 +/- 1.272914727084219E-004 + E+rPT2 = -154.124676738860 +/- 1.255254901719183E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.759937484310740E-002 1.56735943514717 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.746823251832817E-002 1.56379086933114 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.747491064744281E-002 1.56397259055130 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.996883662463 + Vee = 149.331173197704 + Vecp = 0.000000000000000E+000 + T = 154.103166823995 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.700928335219 + Vee = 149.148502859934 + Vecp = 0.000000000000000E+000 + T = 154.047481209364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0743 -154.20987395 + -0.0801 -154.21471354 + -0.0932 -154.21628276 + -0.1396 -154.20124619 + -0.2082 -154.19588256 + -0.2739 -154.19351646 + -0.3268 -154.19202872 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0751 -154.14565066 0.06422328 1.74760526 + -0.0828 -154.15414027 0.06057327 1.64828329 + -0.0984 -154.15546205 0.06082071 1.65501651 + -0.1448 -154.14397703 0.05726916 1.55837383 + -0.2141 -154.13792873 0.05795383 1.57700466 + -0.2816 -154.13542563 0.05809083 1.58073266 + -0.3328 -154.13398847 0.05804025 1.57935622 + =========== =================== =================== =================== + +* Number of unique beta determinants 335387 +* Number of unique alpha determinants 335387 + +.. >>>>> [ RES MEM : 3.788368 GB ] [ VIRT MEM : 10.275730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2701.677427 s ] [ CPU TIME: 188604.751704 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3051714 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.038103148341179 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1126186390 0.000049 0.162E-02 -154.0550102530 0.000043 0.126E-02 + 2 -154.1188994033 0.000001 0.300E-03 -154.0599460047 0.000001 0.180E-03 + 3 -154.1191277497 0.000001 0.341E-04 -154.0600859945 0.000000 0.320E-04 + 4 -154.1192055786 0.000001 0.649E-05 -154.0601458589 0.000000 0.127E-04 + 5 -154.1192193755 0.000000 0.534E-06 -154.0601685636 0.000000 0.199E-05 + 6 -154.1192207289 0.000000 0.121E-06 -154.0601726144 0.000000 0.378E-06 + 7 -154.1192209876 0.000000 0.183E-07 -154.0601733793 0.000000 0.427E-07 + 8 -154.1192210270 0.000000 0.341E-08 -154.0601734709 0.000000 0.543E-08 + 9 -154.1192210341 0.000000 0.605E-09 -154.0601734831 0.000000 0.106E-08 + 10 -154.1192210354 0.000000 0.771E-10 -154.0601734852 0.000000 0.117E-09 + 11 -154.1192210356 0.000000 0.883E-11 -154.0601734855 0.000000 0.215E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.543236 GB ] [ VIRT MEM : 14.416645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3391.969460 s ] [ CPU TIME: 235259.968598 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.542004 GB ] [ VIRT MEM : 11.005989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3392.345067 s ] [ CPU TIME: 235266.892432 s ] <<<<< .. + +* Energy of state 1 -154.1192210355779 +* S^2 of state 1 0.2593941066520027E-11 +* Energy of state 2 -154.0601734854551 +* S^2 of state 2 0.2973311361895211E-11 +* Saved determinants 3051714 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.237673 + +.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3438.350279 s ] [ CPU TIME: 235797.071557 s ] <<<<< .. + +* Number of generators 3016305 + +.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3438.357412 s ] [ CPU TIME: 235797.583613 s ] <<<<< .. + +* Number of selectors 3016305 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 +* PT2 Energy denominator -154.1192210355779 +* PT2 Energy denominator -154.0601734854551 + +.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3440.855955 s ] [ CPU TIME: 235914.756635 s ] <<<<< .. + +* Number of generators 2986683 + +.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3440.862547 s ] [ CPU TIME: 235914.763156 s ] <<<<< .. + +* Number of selectors 2986683 +* Number of comb teeth 100 +* pt2_n_tasks_max 299 +* Number of tasks 3641221 +* Number of fragmented tasks 22138 +* Number of threads for PT2 72 +* Memory (Gb) 9.969122191555797 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1827799544 0.868E-03 0.3508594761 0.0124413047 288.8424 + 5 -154.1834489302 0.701E-03 0.3542777285 0.0125648882 336.6831 + 6 -154.1835243774 0.545E-03 0.3559783951 0.0125447971 394.6984 + 7 -154.1840021938 0.676E-03 0.3581566728 0.0126472198 432.7199 + 9 -154.1837582158 0.547E-03 0.3573944355 0.0125731392 455.1558 + 11 -154.1838067846 0.451E-03 0.3579068593 0.0125779771 484.4936 + 12 -154.1839882780 0.450E-03 0.3584437063 0.0126332829 505.0699 + 13 -154.1840041679 0.414E-03 0.3586477788 0.0126353730 539.6339 + 14 -154.1840245071 0.383E-03 0.3586216310 0.0126420736 588.1299 + 15 -154.1840299433 0.356E-03 0.3587036232 0.0126435668 604.5659 + 17 -154.1839391723 0.352E-03 0.3586673227 0.0126108081 629.1782 + 18 -154.1840860171 0.363E-03 0.3597434420 0.0126272686 669.1549 + 20 -154.1845032948 0.455E-03 0.3628480698 0.0126814369 689.6301 + 22 -154.1845728862 0.448E-03 0.3635324105 0.0126819440 748.6589 + 24 -154.1843897430 0.430E-03 0.3626170973 0.0126456453 791.7555 + 26 -154.1845048984 0.418E-03 0.3635993209 0.0126584477 799.8003 + 27 -154.1845047273 0.402E-03 0.3638359529 0.0126495763 809.1939 + 28 -154.1845797553 0.395E-03 0.3644473978 0.0126586518 863.8180 + 30 -154.1845284174 0.391E-03 0.3641953050 0.0126468430 922.1176 + 32 -154.1844936271 0.375E-03 0.3639563215 0.0126435587 967.4763 + 35 -154.1843542295 0.351E-03 0.3634092644 0.0126098062 993.3696 + 37 -154.1843916706 0.339E-03 0.3634067661 0.0126260883 1012.4619 + 40 -154.1843956846 0.315E-03 0.3634001682 0.0126298672 1049.5329 + 41 -154.1844539931 0.313E-03 0.3638093237 0.0126379879 1055.2824 + 42 -154.1844527164 0.311E-03 0.3640423867 0.0126293992 1095.6220 + 43 -154.1845226689 0.311E-03 0.3644482858 0.0126418775 1113.8589 + 45 -154.1845748484 0.300E-03 0.3646753287 0.0126553661 1118.7063 + 46 -154.1846095259 0.295E-03 0.3646573899 0.0126678195 1121.3047 + 47 -154.1845629262 0.289E-03 0.3645163083 0.0126527235 1148.5349 + 48 -154.1845467834 0.283E-03 0.3645143335 0.0126465681 1159.7647 + 49 -154.1845383433 0.277E-03 0.3644909527 0.0126439740 1192.3499 + 51 -154.1845135322 0.267E-03 0.3644081697 0.0126374126 1202.8605 + 52 -154.1845737970 0.269E-03 0.3647131316 0.0126490906 1222.0836 + 54 -154.1844943060 0.272E-03 0.3643509965 0.0126342264 1243.8179 + 60 -154.1846006244 0.256E-03 0.3650147820 0.0126511682 1300.3818 + 61 -154.1846304274 0.253E-03 0.3652605401 0.0126542249 1322.9854 + 62 -154.1845856730 0.253E-03 0.3648945465 0.0126512855 1344.7389 + 69 -154.1845765881 0.234E-03 0.3648136670 0.0126510864 1362.5440 + 71 -154.1845160413 0.235E-03 0.3645549629 0.0126384049 1430.6889 + 74 -154.1845124029 0.228E-03 0.3645445278 0.0126381845 1441.6659 + 77 -154.1845710791 0.225E-03 0.3650901900 0.0126433012 1455.7649 + 78 -154.1845726647 0.222E-03 0.3651817536 0.0126416863 1458.4540 + 79 -154.1845936352 0.220E-03 0.3652568519 0.0126461485 1477.8669 + 82 -154.1846776987 0.226E-03 0.3656615666 0.0126627083 1487.5799 + 83 -154.1846609777 0.224E-03 0.3655102880 0.0126614050 1494.6201 + 84 -154.1846434020 0.222E-03 0.3653673603 0.0126592160 1541.0812 + 87 -154.1846418671 0.215E-03 0.3653705462 0.0126584952 1562.4160 + 91 -154.1846943058 0.206E-03 0.3656230590 0.0126691460 1586.5210 + 97 -154.1847220654 0.195E-03 0.3659658510 0.0126676855 1638.9430 + 103 -154.1847946046 0.187E-03 0.3665659243 0.0126756091 1650.0448 + 104 -154.1848117229 0.186E-03 0.3667152847 0.0126780309 1695.0464 + 112 -154.1847786581 0.182E-03 0.3663290580 0.0126782013 1721.7614 + 114 -154.1847540463 0.179E-03 0.3661931668 0.0126733720 1723.1435 + 119 -154.1847130189 0.170E-03 0.3658510865 0.0126695536 1725.1259 + 120 -154.1847288761 0.169E-03 0.3659495084 0.0126718402 1746.6084 + 121 -154.1847352108 0.168E-03 0.3659252269 0.0126746438 1751.3855 + 122 -154.1847083918 0.169E-03 0.3657600134 0.0126700796 1783.8000 + 123 -154.1846936942 0.168E-03 0.3656211595 0.0126691793 1799.4859 + 124 -154.1846892058 0.167E-03 0.3656232844 0.0126678781 1815.8439 + 125 -154.1847090659 0.166E-03 0.3657632281 0.0126706121 1833.4429 + 128 -154.1847320020 0.163E-03 0.3659674367 0.0126730811 1870.2518 + 134 -154.1846629084 0.155E-03 0.3655504712 0.0126616821 1896.4929 + 138 -154.1846518507 0.152E-03 0.3654513347 0.0126611616 1909.4709 + 142 -154.1846245895 0.151E-03 0.3654040464 0.0126539728 1954.2759 + 147 -154.1846390961 0.148E-03 0.3655326769 0.0126555818 1978.3122 + 151 -154.1846711651 0.148E-03 0.3657195148 0.0126610541 2009.1727 + 154 -154.1846778902 0.148E-03 0.3657476470 0.0126627193 2045.5711 + 158 -154.1846778647 0.147E-03 0.3657108981 0.0126637020 2056.8459 + 159 -154.1847055275 0.146E-03 0.3658246997 0.0126707875 2060.4969 + 163 -154.1847080929 0.143E-03 0.3659099774 0.0126689680 2071.2599 + 165 -154.1846859432 0.142E-03 0.3657596189 0.0126655508 2072.8296 + 169 -154.1846768520 0.141E-03 0.3657177696 0.0126638551 2090.0122 + 171 -154.1846769728 0.140E-03 0.3657077006 0.0126640470 2095.4429 + 172 -154.1846872195 0.142E-03 0.3657989182 0.0126651543 2123.9065 + 174 -154.1846633400 0.141E-03 0.3656726829 0.0126606294 2168.4033 + 176 -154.1846457983 0.141E-03 0.3655601755 0.0126576599 2171.6619 + 177 -154.1846376497 0.140E-03 0.3655045434 0.0126563439 2186.7047 + 185 -154.1846937844 0.133E-03 0.3658913308 0.0126638005 2204.8570 + 191 -154.1846885160 0.129E-03 0.3658251476 0.0126639974 2252.6556 + 192 -154.1846886265 0.128E-03 0.3658463149 0.0126634493 2264.0295 + 209 -154.1846943748 0.122E-03 0.3656502598 0.0126709520 2266.7973 + 210 -154.1847016826 0.122E-03 0.3656717222 0.0126727261 2287.3107 + 220 -154.1847221732 0.117E-03 0.3657288111 0.0126785676 2288.7540 + 221 -154.1847201412 0.116E-03 0.3657307522 0.0126776858 2296.8938 + 224 -154.1847162245 0.115E-03 0.3657029206 0.0126771748 2303.4521 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5757.157214 s ] [ CPU TIME: 398952.408438 s ] <<<<< .. + +* Number of generators 2991905 + +.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5757.163853 s ] [ CPU TIME: 398952.415006 s ] <<<<< .. + +* Number of selectors 2991905 +* Number of comb teeth 100 +* pt2_n_tasks_max 300 +* Number of tasks 3602043 +* Number of fragmented tasks 22604 +* Number of threads for PT2 72 +* Memory (Gb) 9.969418746791780 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1268125255 0.139E-02 0.3695432281 0.0130184838 264.1647 + 4 -154.1263559848 0.106E-02 0.3645207378 0.0130052413 312.1778 + 5 -154.1267281274 0.895E-03 0.3671795316 0.0130634233 346.3253 + 6 -154.1267477437 0.686E-03 0.3676737239 0.0130628057 420.9841 + 8 -154.1262513614 0.858E-03 0.3646339604 0.0129726443 507.9524 + 9 -154.1262183289 0.754E-03 0.3640077403 0.0129688293 509.5841 + 10 -154.1261522759 0.677E-03 0.3637270380 0.0129472074 541.1680 + 12 -154.1264875234 0.659E-03 0.3660361835 0.0130043761 555.9791 + 13 -154.1265813809 0.613E-03 0.3672568087 0.0130060570 581.9501 + 14 -154.1264106572 0.564E-03 0.3665899621 0.0129657511 602.6651 + 15 -154.1264195309 0.525E-03 0.3663592481 0.0129777939 635.4202 + 17 -154.1261994879 0.495E-03 0.3647622936 0.0129421837 638.7633 + 18 -154.1261172233 0.474E-03 0.3646177275 0.0129211914 649.4183 + 19 -154.1262256617 0.461E-03 0.3654809842 0.0129345887 723.6842 + 20 -154.1263001793 0.424E-03 0.3656195336 0.0129544770 742.4931 + 21 -154.1263057429 0.403E-03 0.3658992734 0.0129506335 754.4265 + 22 -154.1264285805 0.403E-03 0.3668623376 0.0129656259 770.4338 + 24 -154.1265317630 0.370E-03 0.3675609219 0.0129808294 806.5821 + 25 -154.1264827543 0.358E-03 0.3674027234 0.0129673512 812.6081 + 26 -154.1264399226 0.347E-03 0.3671455987 0.0129599417 821.5632 + 28 -154.1267556137 0.418E-03 0.3692138241 0.0130101841 867.0032 + 29 -154.1268278843 0.410E-03 0.3694368330 0.0130288073 893.9321 + 31 -154.1266786580 0.397E-03 0.3681481788 0.0130167616 930.5067 + 32 -154.1266247156 0.388E-03 0.3677538168 0.0130102648 972.2415 + 33 -154.1266306594 0.376E-03 0.3676270878 0.0130159090 981.0323 + 35 -154.1264871688 0.374E-03 0.3672394367 0.0129731502 1021.8292 + 38 -154.1265034665 0.350E-03 0.3671560112 0.0129815458 1038.4431 + 40 -154.1266126034 0.348E-03 0.3679630691 0.0129959516 1040.1376 + 41 -154.1266497813 0.341E-03 0.3682036579 0.0130025048 1074.8741 + 42 -154.1266332190 0.334E-03 0.3680876662 0.0130001073 1101.3523 + 43 -154.1265845475 0.329E-03 0.3676333023 0.0129964185 1139.7281 + 44 -154.1265828739 0.321E-03 0.3676191919 0.0129960055 1144.3101 + 47 -154.1265411243 0.304E-03 0.3672826831 0.0129925110 1152.9321 + 48 -154.1265229177 0.298E-03 0.3670858205 0.0129926031 1167.2746 + 50 -154.1265319277 0.293E-03 0.3670998375 0.0129965974 1208.3701 + 53 -154.1265540587 0.282E-03 0.3673448413 0.0129946945 1210.8971 + 54 -154.1265524500 0.277E-03 0.3672229881 0.0129968732 1227.4218 + 55 -154.1265147255 0.274E-03 0.3672107638 0.0129848518 1240.2131 + 56 -154.1265505092 0.272E-03 0.3674617402 0.0129897216 1280.5131 + 60 -154.1265377871 0.268E-03 0.3672680069 0.0129905223 1290.7271 + 61 -154.1265652767 0.265E-03 0.3673351283 0.0129983289 1315.6461 + 65 -154.1265743853 0.254E-03 0.3671593752 0.0130071145 1359.2294 + 71 -154.1265493938 0.238E-03 0.3671212461 0.0129994894 1418.7272 + 77 -154.1265890923 0.227E-03 0.3672056052 0.0130132841 1453.9931 + 81 -154.1265898483 0.219E-03 0.3669978462 0.0130187227 1459.7588 + 82 -154.1265582302 0.219E-03 0.3668089995 0.0130132258 1499.9251 + 84 -154.1266136626 0.219E-03 0.3672092088 0.0130213226 1525.5692 + 91 -154.1266667411 0.197E-03 0.3675792208 0.0130294456 1547.9026 + 93 -154.1266555513 0.194E-03 0.3674929245 0.0130275635 1555.3925 + 94 -154.1266552483 0.192E-03 0.3674681002 0.0130276839 1584.4157 + 103 -154.1266898967 0.183E-03 0.3674587384 0.0130390126 1596.6966 + 104 -154.1266589718 0.184E-03 0.3672222116 0.0130353097 1621.7071 + 105 -154.1266601920 0.182E-03 0.3672520565 0.0130352424 1626.5901 + 109 -154.1267058645 0.174E-03 0.3674987977 0.0130429648 1641.4406 + 111 -154.1267051357 0.171E-03 0.3675456519 0.0130422518 1677.4431 + 113 -154.1267010779 0.173E-03 0.3674806484 0.0130424500 1691.0692 + 114 -154.1267111050 0.172E-03 0.3675641707 0.0130434636 1694.2751 + 117 -154.1266893008 0.168E-03 0.3675411966 0.0130368654 1705.4867 + 120 -154.1267176899 0.165E-03 0.3676394934 0.0130438944 1710.4923 + 121 -154.1267307022 0.161E-03 0.3677600032 0.0130441340 1720.2932 + 123 -154.1266982146 0.161E-03 0.3675340833 0.0130392454 1737.4928 + 124 -154.1266911646 0.159E-03 0.3675218000 0.0130370250 1816.2451 + 128 -154.1266830587 0.155E-03 0.3673949037 0.0130373161 1817.9311 + 134 -154.1266940489 0.149E-03 0.3674716792 0.0130388681 1820.7872 + 136 -154.1267083982 0.147E-03 0.3675242361 0.0130425628 1832.7301 + 137 -154.1267179281 0.146E-03 0.3675600300 0.0130446513 1913.8074 + 148 -154.1267115767 0.140E-03 0.3675583384 0.0130436834 1934.6828 + 151 -154.1267144061 0.137E-03 0.3676358428 0.0130417782 1953.5833 + 154 -154.1267243204 0.137E-03 0.3677283649 0.0130425918 1964.1686 + 155 -154.1267216178 0.136E-03 0.3677115704 0.0130418846 1972.5866 + 160 -154.1267143960 0.133E-03 0.3676830332 0.0130398108 2001.9813 + 161 -154.1267342950 0.134E-03 0.3678235595 0.0130423939 2006.6934 + 163 -154.1267430366 0.133E-03 0.3679011999 0.0130433766 2034.2685 + 164 -154.1267487861 0.132E-03 0.3679391957 0.0130441278 2046.2346 + 175 -154.1267971486 0.128E-03 0.3684292595 0.0130462668 2049.3540 + 176 -154.1267936142 0.128E-03 0.3684267292 0.0130448790 2051.1688 + 177 -154.1267971171 0.127E-03 0.3684669453 0.0130449004 2064.5348 + 181 -154.1267709770 0.125E-03 0.3683446151 0.0130392341 2101.6529 +========== ================= =========== =============== =============== ================= + n_d = 4315775 + Using pt2-matching weight in selection + # PT2 weight 0.9141388 1.093926 + # Total weight 0.9141388 1.237673 + +.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7873.735493 s ] [ CPU TIME: 547689.106277 s ] <<<<< .. + +* Number of generators 3016305 + +.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7873.742162 s ] [ CPU TIME: 547689.112874 s ] <<<<< .. + +* Number of selectors 3016305 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.197272 +* Correlation ratio 0.8893542137397891 + +Summary at N_det = 3051714 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11922104 -154.06017349 +# Excit. (au) 0.00000000 0.05904755 +# Excit. (eV) 0.00000000 1.60676631 +# PT2 -0.06549281 0.00011423 -0.06658571 0.00012527 +# rPT2 -0.06467296 0.00011280 -0.06572873 0.00012366 +# +# E+PT2 -154.18471384 0.00011423 -154.12675920 0.00012527 +# E+rPT2 -154.18389399 0.00011280 -154.12590221 0.00012366 +# Excit. (au) 0.00000000 0.00016155 0.05795464 0.00016954 +# Excit. (eV) 0.00000000 0.00439603 1.57702674 0.00461337 +# ============ ============================= ============================= + + N_det = 3051714 + N_states = 2 + N_sop = 171830 + + * State 1 + < S^2 > = 2.593941066520027E-012 + E = -154.119221035578 + Variance = 0.365687360631202 + PT norm = 0.112591402316221 + PT2 = -6.549280551650316E-002 + rPT2 = -6.467295782070036E-002 + E+PT2 = -154.184713841094 +/- 1.142339406038923E-004 + E+rPT2 = -154.183893993399 +/- 1.128039448624062E-004 + + * State 2 + < S^2 > = 2.973311361895211E-012 + E = -154.060173485455 + Variance = 0.368202384276034 + PT norm = 0.114185147823426 + PT2 = -6.658571396420696E-002 + rPT2 = -6.572872652809676E-002 + E+PT2 = -154.126759199419 +/- 1.252749039846234E-004 + E+rPT2 = -154.125902211983 +/- 1.236625608499918E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.904755012275587E-002 1.60676630708782 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.795464167505207E-002 1.57702674182472 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.799178141535322E-002 1.57803736602921 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.050049089031 + Vee = 149.350639611237 + Vecp = 0.000000000000000E+000 + T = 154.130368835171 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.745984908889 + Vee = 149.165694507600 + Vecp = 0.000000000000000E+000 + T = 154.070297308788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0694 -154.20759339 + -0.0743 -154.20869901 + -0.0801 -154.21212786 + -0.0932 -154.21468463 + -0.1396 -154.20243892 + -0.2082 -154.19710114 + -0.2739 -154.19470740 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0696 -154.14696979 0.06062360 1.64965294 + -0.0751 -154.14618095 0.06251807 1.70120393 + -0.0828 -154.15189510 0.06023276 1.63901753 + -0.0984 -154.15416248 0.06052215 1.64689224 + -0.1448 -154.14477542 0.05766350 1.56910425 + -0.2141 -154.13901484 0.05808630 1.58060933 + -0.2816 -154.13653510 0.05817230 1.58294955 + =========== =================== =================== =================== + +* Number of unique beta determinants 712941 +* Number of unique alpha determinants 712941 + +.. >>>>> [ RES MEM : 5.650452 GB ] [ VIRT MEM : 12.939037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8159.060073 s ] [ CPU TIME: 567401.257219 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7359640 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.86664213985205 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1190493344 0.000082 0.113E-02 -154.0598779212 0.000361 0.113E-02 + 2 -154.1236999659 0.000002 0.111E-03 -154.0640299823 0.000028 0.999E-04 + 3 -154.1237852858 0.000000 0.987E-05 -154.0641235305 0.000005 0.141E-04 + 4 -154.1238060446 0.000000 0.141E-05 -154.0641405449 0.000001 0.176E-05 + 5 -154.1238095727 0.000000 0.196E-06 -154.0641437939 0.000000 0.374E-06 + 6 -154.1238099774 0.000000 0.297E-07 -154.0641445261 0.000000 0.723E-07 + 7 -154.1238100369 0.000000 0.361E-08 -154.0641446839 0.000000 0.970E-08 + 8 -154.1238100463 0.000000 0.707E-09 -154.0641447050 0.000000 0.144E-08 + 9 -154.1238100480 0.000000 0.139E-09 -154.0641447084 0.000000 0.290E-09 + 10 -154.1238100483 0.000000 0.357E-10 -154.0641447089 0.000000 0.390E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.437122 GB ] [ VIRT MEM : 22.046032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10973.187570 s ] [ CPU TIME: 760210.183814 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.308739 GB ] [ VIRT MEM : 13.601192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10973.894655 s ] [ CPU TIME: 760216.951205 s ] <<<<< .. + +* Energy of state 1 -154.1238100482745 +* S^2 of state 1 0.2541844815724625E-09 +* Energy of state 2 -154.0641447089413 +* S^2 of state 2 0.2438139349356003E-10 +* Saved determinants 7359640 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.187774 + +.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11086.184964 s ] [ CPU TIME: 761407.935633 s ] <<<<< .. + +* Number of generators 7260190 + +.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11086.201044 s ] [ CPU TIME: 761409.091190 s ] <<<<< .. + +* Number of selectors 7260190 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1238100482745 +* PT2 Energy denominator -154.0641447089413 + +.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11092.443901 s ] [ CPU TIME: 761653.783842 s ] <<<<< .. + +* Number of generators 7197358 + +.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11092.459057 s ] [ CPU TIME: 761653.798904 s ] <<<<< .. + +* Number of selectors 7197358 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8000879 +* Number of fragmented tasks 22882 +* Number of threads for PT2 72 +* Memory (Gb) 11.08836736030877 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1869046080 0.599E-03 0.3593985903 0.0119334170 568.8206 + 4 -154.1863008257 0.725E-03 0.3560359682 0.0118162589 640.0110 + 5 -154.1858954225 0.699E-03 0.3525075014 0.0117747749 717.2305 + 6 -154.1863010726 0.707E-03 0.3532895569 0.0119092107 805.3487 + 7 -154.1858236534 0.740E-03 0.3513275312 0.0117961404 873.9435 + 8 -154.1862024606 0.748E-03 0.3534807810 0.0118610656 977.9776 + 9 -154.1861416986 0.659E-03 0.3535906207 0.0118365720 1026.0766 + 10 -154.1862591912 0.600E-03 0.3547043622 0.0118447664 1075.5991 + 11 -154.1862020663 0.552E-03 0.3544076254 0.0118313479 1188.2445 + 12 -154.1862345902 0.504E-03 0.3549337159 0.0118235008 1238.6445 + 14 -154.1860184273 0.446E-03 0.3526174750 0.0118185591 1320.6266 + 15 -154.1860001106 0.415E-03 0.3523707741 0.0118225895 1357.3236 + 17 -154.1860235087 0.379E-03 0.3526109013 0.0118244187 1382.6367 + 18 -154.1860549388 0.358E-03 0.3524550870 0.0118406473 1456.1606 + 19 -154.1858844752 0.373E-03 0.3512092637 0.0118164292 1552.9027 + 20 -154.1859866450 0.369E-03 0.3516484248 0.0118417648 1596.2956 + 22 -154.1859386459 0.338E-03 0.3513223831 0.0118344669 1641.8356 + 23 -154.1858921701 0.327E-03 0.3510755083 0.0118245977 1646.3387 + 24 -154.1857431419 0.347E-03 0.3502462138 0.0117965575 1711.3999 + 25 -154.1859569102 0.364E-03 0.3514012371 0.0118358726 1794.6431 + 27 -154.1861927414 0.379E-03 0.3530805940 0.0118720211 1830.2956 + 28 -154.1861600900 0.366E-03 0.3527428745 0.0118709261 1924.9446 + 29 -154.1861343146 0.354E-03 0.3527345090 0.0118612852 1965.5977 + 30 -154.1863254272 0.393E-03 0.3539938371 0.0118891321 2021.0957 + 31 -154.1862764063 0.383E-03 0.3537503940 0.0118805053 2044.3827 + 32 -154.1861889771 0.381E-03 0.3531900595 0.0118676634 2133.3613 + 33 -154.1862876625 0.370E-03 0.3539059719 0.0118833639 2155.7786 + 34 -154.1863549097 0.365E-03 0.3540962540 0.0119027442 2225.6746 + 35 -154.1863542448 0.354E-03 0.3539393365 0.0119069797 2235.9024 + 36 -154.1863442286 0.345E-03 0.3540470922 0.0119007625 2299.4436 + 38 -154.1861355109 0.338E-03 0.3528532152 0.0118628927 2375.0999 + 40 -154.1860583960 0.328E-03 0.3523606171 0.0118488779 2412.2474 + 41 -154.1859951114 0.327E-03 0.3519888875 0.0118370910 2442.9476 + 42 -154.1860428788 0.322E-03 0.3523067918 0.0118437389 2543.0625 + 43 -154.1860191452 0.315E-03 0.3521587346 0.0118404499 2576.7785 + 45 -154.1859006993 0.313E-03 0.3513886697 0.0118199324 2607.8051 + 47 -154.1858034718 0.307E-03 0.3509350185 0.0118015359 2677.0816 + 48 -154.1858537627 0.305E-03 0.3512891786 0.0118085248 2683.7552 + 49 -154.1858881445 0.309E-03 0.3513252993 0.0118209998 2764.7548 + 50 -154.1859035830 0.303E-03 0.3513474684 0.0118258246 2771.0720 + 51 -154.1858873851 0.298E-03 0.3512137652 0.0118247908 2832.8012 + 54 -154.1857862288 0.290E-03 0.3503568317 0.0118148452 2872.6753 + 55 -154.1858046725 0.285E-03 0.3504403169 0.0118183752 2909.2565 + 56 -154.1857382111 0.288E-03 0.3500593502 0.0118061800 2916.5742 + 58 -154.1857516870 0.274E-03 0.3501811123 0.0118071215 2983.1782 + 61 -154.1856549522 0.267E-03 0.3494532360 0.0117940468 2987.0556 + 62 -154.1856274211 0.264E-03 0.3492048627 0.0117911403 3044.1585 + 63 -154.1856421360 0.261E-03 0.3493384492 0.0117917470 3071.1176 + 67 -154.1857142794 0.247E-03 0.3498732789 0.0118009094 3085.1647 + 68 -154.1857021067 0.244E-03 0.3497717398 0.0117996181 3155.5926 + 69 -154.1857334533 0.242E-03 0.3500588310 0.0118021949 3182.4556 + 71 -154.1857417668 0.234E-03 0.3501322736 0.0118034869 3239.5606 + 73 -154.1857293404 0.230E-03 0.3500898010 0.0117998471 3242.7049 + 74 -154.1857352281 0.227E-03 0.3501113511 0.0118007845 3289.7394 + 75 -154.1857374231 0.224E-03 0.3500937823 0.0118019118 3296.6507 + 76 -154.1857269789 0.221E-03 0.3501015477 0.0117981023 3356.7499 + 77 -154.1857093904 0.219E-03 0.3499628331 0.0117954326 3371.1221 + 78 -154.1857141980 0.216E-03 0.3499456235 0.0117985251 3401.8435 + 79 -154.1857280388 0.214E-03 0.3500563443 0.0117997684 3429.0945 + 80 -154.1857207661 0.216E-03 0.3499533779 0.0118016391 3449.3085 + 82 -154.1856783873 0.213E-03 0.3496620971 0.0117956534 3469.1120 + 84 -154.1856534294 0.209E-03 0.3494354269 0.0117935452 3481.6946 + 85 -154.1856680370 0.207E-03 0.3495742823 0.0117948498 3509.5525 + 86 -154.1856776324 0.205E-03 0.3495900407 0.0117976689 3530.9527 + 87 -154.1856540142 0.204E-03 0.3494435548 0.0117938802 3586.1495 + 91 -154.1857382866 0.201E-03 0.3498547762 0.0118128702 3675.2186 + 93 -154.1857578669 0.197E-03 0.3498283235 0.0118204203 3717.5935 + 97 -154.1857354542 0.190E-03 0.3497294375 0.0118150458 3728.5499 + 98 -154.1857530278 0.189E-03 0.3498848831 0.0118168210 3775.7814 + 103 -154.1857683000 0.183E-03 0.3499065293 0.0118216875 3833.8191 + 104 -154.1857608750 0.182E-03 0.3499139052 0.0118191762 3907.0719 + 105 -154.1857657174 0.180E-03 0.3500014333 0.0118189297 3927.2067 + 111 -154.1858065973 0.172E-03 0.3502441377 0.0118256487 3981.5076 + 113 -154.1858094991 0.169E-03 0.3502467426 0.0118267342 4014.7773 + 114 -154.1858156855 0.168E-03 0.3502742369 0.0118283025 4022.1316 + 115 -154.1858521085 0.170E-03 0.3505206034 0.0118337005 4025.1224 + 117 -154.1858642632 0.168E-03 0.3505527801 0.0118369289 4026.6956 + 119 -154.1858466142 0.163E-03 0.3503988677 0.0118356774 4043.0794 + 120 -154.1858089185 0.166E-03 0.3501649886 0.0118296263 4135.7819 + 123 -154.1857784900 0.163E-03 0.3500227058 0.0118237915 4141.2166 + 124 -154.1857928382 0.163E-03 0.3500885500 0.0118268880 4201.7315 + 126 -154.1858039429 0.163E-03 0.3501694075 0.0118282692 4255.3491 + 129 -154.1858128205 0.160E-03 0.3502344266 0.0118294491 4285.3081 + 134 -154.1857732030 0.158E-03 0.3500263752 0.0118215160 4341.8159 + 135 -154.1857758247 0.157E-03 0.3500618139 0.0118214580 4360.0955 + 137 -154.1857362771 0.158E-03 0.3499147666 0.0118118525 4385.1911 + 138 -154.1857339349 0.157E-03 0.3499395121 0.0118105749 4448.5926 + 143 -154.1857671529 0.155E-03 0.3500575354 0.0118196699 4451.3132 + 144 -154.1857728504 0.154E-03 0.3500960965 0.0118203635 4459.5987 + 146 -154.1857767985 0.153E-03 0.3501219038 0.0118209302 4479.6993 + 147 -154.1857666161 0.152E-03 0.3500501215 0.0118197096 4499.9676 + 149 -154.1857445230 0.151E-03 0.3499623458 0.0118149228 4538.5463 + 151 -154.1857111179 0.151E-03 0.3497394536 0.0118097609 4612.7228 + 155 -154.1857145349 0.145E-03 0.3499212128 0.0118058935 4658.3125 + 157 -154.1856812549 0.146E-03 0.3496828750 0.0118014240 4701.1106 + 159 -154.1856820690 0.145E-03 0.3497187708 0.0118005171 4725.3192 + 160 -154.1856690550 0.145E-03 0.3496404477 0.0117985790 4730.5675 + 162 -154.1857068170 0.147E-03 0.3499188364 0.0118039153 4780.6546 + 163 -154.1857136362 0.145E-03 0.3500265003 0.0118024011 4828.8238 + 170 -154.1857177268 0.142E-03 0.3501307274 0.0118009565 4832.2985 + 171 -154.1857289753 0.142E-03 0.3502337367 0.0118019272 4883.5755 + 172 -154.1857375312 0.141E-03 0.3503223113 0.0118024109 4925.4688 + 175 -154.1857438173 0.140E-03 0.3503825513 0.0118031334 4944.5798 + 176 -154.1857429974 0.139E-03 0.3503609079 0.0118034615 4965.4212 + 179 -154.1857475503 0.137E-03 0.3504095854 0.0118037707 4969.6918 + 180 -154.1857472885 0.137E-03 0.3503978803 0.0118042607 4972.7367 + 181 -154.1857514216 0.136E-03 0.3504335633 0.0118047678 4999.6489 + 182 -154.1857526749 0.135E-03 0.3504611443 0.0118043164 5027.1637 + 184 -154.1857627702 0.136E-03 0.3505503913 0.0118049597 5054.9451 + 188 -154.1857859228 0.137E-03 0.3507868418 0.0118067358 5068.3001 + 189 -154.1857732636 0.137E-03 0.3507108849 0.0118043703 5118.2592 + 192 -154.1857757578 0.138E-03 0.3507650153 0.0118032466 5143.5448 + 193 -154.1857915027 0.138E-03 0.3508642976 0.0118060060 5193.3919 + 203 -154.1858545571 0.136E-03 0.3513130994 0.0118157646 5196.1246 + 205 -154.1858592334 0.136E-03 0.3513454131 0.0118164120 5198.9549 + 206 -154.1858504274 0.135E-03 0.3512681586 0.0118154440 5204.3738 + 207 -154.1858466239 0.135E-03 0.3512453659 0.0118149073 5217.3392 + 210 -154.1858496479 0.134E-03 0.3512714444 0.0118151247 5219.3982 + 211 -154.1858469481 0.133E-03 0.3512294703 0.0118153476 5241.8981 + 212 -154.1858410275 0.133E-03 0.3511921509 0.0118143387 5261.6990 + 214 -154.1858334699 0.132E-03 0.3511543840 0.0118126997 5263.6782 + 216 -154.1858617081 0.135E-03 0.3513526741 0.0118169325 5316.1166 + 220 -154.1858681442 0.133E-03 0.3513464206 0.0118192810 5336.2278 + 221 -154.1858819289 0.133E-03 0.3514243466 0.0118218788 5340.9704 + 222 -154.1858843159 0.132E-03 0.3514392190 0.0118223046 5348.9742 + 223 -154.1859025983 0.133E-03 0.3515393978 0.0118256340 5375.4006 + 226 -154.1858814516 0.132E-03 0.3513750361 0.0118228837 5377.8737 + 228 -154.1858804446 0.131E-03 0.3513411076 0.0118233901 5392.0318 + 229 -154.1858692357 0.131E-03 0.3512704749 0.0118214286 5408.1055 + 230 -154.1858577950 0.131E-03 0.3511865561 0.0118198421 5429.1007 + 231 -154.1858416472 0.129E-03 0.3510764680 0.0118175462 5435.6992 + 232 -154.1858261355 0.129E-03 0.3509661798 0.0118153182 5437.4389 + 234 -154.1858239394 0.128E-03 0.3509339705 0.0118152727 5473.7712 + 240 -154.1858423869 0.127E-03 0.3509876676 0.0118198423 5494.3958 + 242 -154.1858485246 0.126E-03 0.3510469805 0.0118201401 5507.9846 + 244 -154.1858399401 0.126E-03 0.3509802224 0.0118189930 5527.0213 + 247 -154.1858364541 0.123E-03 0.3510559837 0.0118157212 5549.8815 + 248 -154.1858434158 0.123E-03 0.3511237752 0.0118161800 5573.9665 + 254 -154.1858266744 0.123E-03 0.3510827492 0.0118117433 5579.9472 + 255 -154.1858174668 0.123E-03 0.3510661795 0.0118091571 5598.2687 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.807323 GB ] [ VIRT MEM : 15.573395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16721.088006 s ] [ CPU TIME: 1157005.815903 s ] <<<<< .. + +* Number of generators 7200964 + +.. >>>>> [ RES MEM : 8.807323 GB ] [ VIRT MEM : 15.573395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16721.103745 s ] [ CPU TIME: 1157005.831557 s ] <<<<< .. + +* Number of selectors 7200964 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7929481 +* Number of fragmented tasks 23014 +* Number of threads for PT2 72 +* Memory (Gb) 11.08854562148452 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1279997336 0.194E-02 0.3600456603 0.0123065948 524.2416 + 4 -154.1276897806 0.140E-02 0.3589144476 0.0122311530 644.7538 + 5 -154.1280035517 0.111E-02 0.3582169339 0.0123525937 708.4260 + 6 -154.1280165248 0.855E-03 0.3585427860 0.0123237009 803.5106 + 7 -154.1282494796 0.756E-03 0.3597678002 0.0123667854 877.1285 + 8 -154.1280359984 0.693E-03 0.3586627263 0.0123192375 1016.5825 + 9 -154.1277070561 0.720E-03 0.3558954518 0.0122871581 1058.1755 + 10 -154.1272613272 0.789E-03 0.3524051400 0.0122361869 1070.6189 + 11 -154.1273605975 0.719E-03 0.3530608007 0.0122523359 1138.0665 + 12 -154.1274880964 0.679E-03 0.3538302145 0.0122727065 1216.0156 + 13 -154.1272987142 0.653E-03 0.3529943477 0.0122322254 1265.0213 + 14 -154.1271170972 0.631E-03 0.3521287835 0.0121925041 1283.7300 + 15 -154.1273853091 0.647E-03 0.3539093304 0.0122359084 1364.6035 + 17 -154.1272158758 0.627E-03 0.3528794743 0.0122041011 1367.5185 + 18 -154.1270657779 0.610E-03 0.3518468261 0.0121834604 1489.0852 + 19 -154.1271365190 0.594E-03 0.3522568492 0.0121929670 1536.6212 + 20 -154.1271765777 0.564E-03 0.3526204364 0.0121956293 1624.0371 + 22 -154.1268356138 0.596E-03 0.3505487258 0.0121375892 1693.6377 + 24 -154.1271080133 0.577E-03 0.3521440647 0.0121862555 1742.9095 + 26 -154.1270203232 0.535E-03 0.3513607521 0.0121804461 1781.9125 + 27 -154.1269761632 0.516E-03 0.3513140092 0.0121645991 1889.3122 + 28 -154.1269269578 0.500E-03 0.3507762422 0.0121634693 1947.2216 + 29 -154.1269101474 0.498E-03 0.3508149992 0.0121541294 2009.8869 + 30 -154.1269953283 0.489E-03 0.3512083363 0.0121720165 2013.8525 + 31 -154.1269592735 0.474E-03 0.3509477013 0.0121679360 2060.4329 + 32 -154.1271654688 0.504E-03 0.3520532259 0.0122075284 2126.5205 + 34 -154.1272397245 0.504E-03 0.3522289249 0.0122307600 2213.0130 + 35 -154.1271606972 0.496E-03 0.3516832900 0.0122190349 2244.9215 + 36 -154.1271370353 0.482E-03 0.3514872373 0.0122164330 2254.0345 + 37 -154.1272214877 0.476E-03 0.3520794371 0.0122280305 2275.0225 + 38 -154.1272534695 0.437E-03 0.3522973946 0.0122327531 2333.5885 + 41 -154.1272202541 0.408E-03 0.3521873186 0.0122239762 2446.9101 + 42 -154.1272775031 0.403E-03 0.3527199471 0.0122281468 2465.5505 + 43 -154.1272608462 0.394E-03 0.3528043489 0.0122208654 2566.9536 + 47 -154.1271399070 0.362E-03 0.3519389823 0.0122037314 2626.4545 + 48 -154.1271222974 0.355E-03 0.3519140224 0.0121986706 2675.6054 + 50 -154.1271494071 0.341E-03 0.3519836069 0.0122059734 2762.0006 + 53 -154.1273715329 0.357E-03 0.3532976734 0.0122447488 2769.8306 + 54 -154.1274380330 0.357E-03 0.3538689633 0.0122506126 2773.5960 + 55 -154.1274329911 0.350E-03 0.3539465861 0.0122462298 2818.1227 + 58 -154.1275144418 0.338E-03 0.3544474852 0.0122598262 2882.2943 + 62 -154.1275068807 0.322E-03 0.3544881224 0.0122586880 2942.7414 + 63 -154.1275220133 0.317E-03 0.3545415229 0.0122624740 2984.8565 + 64 -154.1275236866 0.312E-03 0.3546498385 0.0122604726 3028.3379 + 67 -154.1274490680 0.307E-03 0.3542137226 0.0122466561 3038.0005 + 69 -154.1275052436 0.301E-03 0.3546383891 0.0122544018 3064.4495 + 71 -154.1274552749 0.294E-03 0.3543649820 0.0122454830 3135.3866 + 74 -154.1274223120 0.279E-03 0.3541766470 0.0122381828 3197.1490 + 77 -154.1273859854 0.271E-03 0.3539294133 0.0122330107 3250.3268 + 78 -154.1273701443 0.268E-03 0.3538632976 0.0122296476 3257.0670 + 80 -154.1273299727 0.266E-03 0.3536803479 0.0122210731 3285.2295 + 82 -154.1273363004 0.262E-03 0.3536669305 0.0122232509 3333.2554 + 83 -154.1274261288 0.274E-03 0.3542028705 0.0122388053 3359.8427 + 84 -154.1274299233 0.271E-03 0.3541309397 0.0122428331 3370.7035 + 85 -154.1274021056 0.258E-03 0.3538972003 0.0122404053 3425.8610 + 88 -154.1274205321 0.251E-03 0.3540337431 0.0122419997 3436.9102 + 89 -154.1274324255 0.248E-03 0.3540797905 0.0122443296 3457.6837 + 91 -154.1274248534 0.244E-03 0.3539295808 0.0122453948 3506.8367 + 92 -154.1274102963 0.236E-03 0.3538875041 0.0122411980 3535.9790 + 96 -154.1273705030 0.228E-03 0.3537346336 0.0122317366 3551.3285 + 97 -154.1273873543 0.226E-03 0.3539079830 0.0122332509 3573.4545 + 98 -154.1273899712 0.224E-03 0.3538757587 0.0122357160 3616.3705 + 101 -154.1274193529 0.219E-03 0.3540878611 0.0122396691 3625.4449 + 103 -154.1274141991 0.215E-03 0.3539936953 0.0122415173 3648.4475 + 104 -154.1273651786 0.207E-03 0.3536604616 0.0122333490 3708.8501 + 105 -154.1273845289 0.206E-03 0.3537812818 0.0122366597 3738.9108 + 110 -154.1273674765 0.198E-03 0.3536507288 0.0122343006 3799.2543 + 113 -154.1273705486 0.195E-03 0.3535825264 0.0122371404 3814.3705 + 114 -154.1274220125 0.200E-03 0.3539106346 0.0122455979 3825.5550 + 115 -154.1274074881 0.199E-03 0.3538076069 0.0122434496 3900.3046 + 120 -154.1274152764 0.187E-03 0.3538429296 0.0122438293 3952.2403 + 123 -154.1273505580 0.186E-03 0.3534433714 0.0122329679 3959.0017 + 124 -154.1273935943 0.190E-03 0.3536448990 0.0122418990 4007.5036 + 125 -154.1273887665 0.188E-03 0.3536742906 0.0122396449 4011.1115 + 126 -154.1273969622 0.187E-03 0.3536908782 0.0122425270 4034.7778 + 127 -154.1273600684 0.189E-03 0.3534257077 0.0122373789 4039.8211 + 128 -154.1273847555 0.189E-03 0.3535886007 0.0122408844 4066.9696 + 129 -154.1273990362 0.188E-03 0.3535988048 0.0122459501 4086.6357 + 131 -154.1274153999 0.183E-03 0.3536565699 0.0122495626 4129.3071 + 135 -154.1274535346 0.183E-03 0.3539133680 0.0122553399 4178.3744 + 137 -154.1274371395 0.180E-03 0.3537392075 0.0122546218 4193.4785 + 139 -154.1274412595 0.178E-03 0.3537240196 0.0122566570 4260.0734 + 143 -154.1274412516 0.173E-03 0.3537747635 0.0122550369 4265.7247 + 144 -154.1274202336 0.173E-03 0.3536100519 0.0122524568 4293.6016 + 146 -154.1274512739 0.173E-03 0.3537375424 0.0122592068 4319.5500 + 147 -154.1274627280 0.172E-03 0.3538282487 0.0122605142 4357.3265 + 149 -154.1274934291 0.172E-03 0.3540521626 0.0122647872 4380.9121 + 152 -154.1275104240 0.171E-03 0.3541796214 0.0122664128 4423.9650 + 154 -154.1275010942 0.170E-03 0.3541415036 0.0122638864 4432.5886 + 156 -154.1274850572 0.168E-03 0.3540620900 0.0122605623 4439.8040 + 157 -154.1274767847 0.167E-03 0.3540091705 0.0122590569 4495.2562 + 159 -154.1274861524 0.165E-03 0.3541175182 0.0122592795 4507.7526 + 160 -154.1274784482 0.164E-03 0.3540532199 0.0122583047 4519.2676 + 163 -154.1275076198 0.163E-03 0.3542974116 0.0122610532 4586.3105 + 165 -154.1275093861 0.161E-03 0.3543074275 0.0122613941 4592.2428 + 166 -154.1274886357 0.160E-03 0.3541822904 0.0122573010 4620.8945 + 169 -154.1275145540 0.160E-03 0.3542908367 0.0122629577 4707.0912 + 181 -154.1275119097 0.151E-03 0.3543606778 0.0122609285 4725.3693 + 186 -154.1274772718 0.150E-03 0.3541088913 0.0122562894 4768.1855 + 188 -154.1274752221 0.149E-03 0.3540811893 0.0122562363 4787.7321 + 189 -154.1274733506 0.148E-03 0.3540505330 0.0122564840 4793.4990 + 190 -154.1274753751 0.147E-03 0.3540492492 0.0122572809 4795.9949 + 192 -154.1274971986 0.145E-03 0.3542659808 0.0122576879 4821.4279 + 193 -154.1275008774 0.144E-03 0.3542714396 0.0122585813 4834.4943 + 195 -154.1274967108 0.143E-03 0.3542022745 0.0122591153 4886.6213 + 198 -154.1275047120 0.142E-03 0.3542507098 0.0122605465 4888.9106 + 201 -154.1275037938 0.140E-03 0.3542130007 0.0122613008 4902.7980 + 202 -154.1274865462 0.141E-03 0.3540799917 0.0122591190 4904.4000 + 203 -154.1274993399 0.141E-03 0.3541054226 0.0122626869 4933.2830 + 205 -154.1275022175 0.139E-03 0.3541295699 0.0122630769 4935.8651 + 208 -154.1274564424 0.141E-03 0.3537716779 0.0122574345 4954.2269 + 210 -154.1274539000 0.140E-03 0.3537319050 0.0122577387 4962.7946 + 212 -154.1274786659 0.140E-03 0.3538814273 0.0122623145 4989.0872 + 216 -154.1274764556 0.138E-03 0.3538637840 0.0122619344 5012.5662 + 219 -154.1274912133 0.136E-03 0.3539738328 0.0122634713 5036.9158 + 220 -154.1275498049 0.134E-03 0.3543772775 0.0122717222 5041.5253 + 221 -154.1275454238 0.133E-03 0.3543224157 0.0122717863 5058.8919 + 223 -154.1275531766 0.132E-03 0.3543532072 0.0122735393 5086.1056 + 224 -154.1275257192 0.135E-03 0.3541650928 0.0122695698 5089.2880 + 228 -154.1275219661 0.133E-03 0.3541520237 0.0122687851 5098.8807 + 229 -154.1275221156 0.133E-03 0.3541664968 0.0122684607 5119.1608 + 230 -154.1275135235 0.132E-03 0.3541023471 0.0122671802 5138.5654 + 231 -154.1275199532 0.132E-03 0.3541475034 0.0122682229 5153.1736 + 232 -154.1275120751 0.132E-03 0.3540910939 0.0122669780 5175.4043 + 234 -154.1275163015 0.132E-03 0.3541196388 0.0122674217 5181.9304 + 239 -154.1275310151 0.127E-03 0.3541760490 0.0122709038 5191.8428 + 240 -154.1275291900 0.127E-03 0.3541816967 0.0122702040 5197.9566 + 241 -154.1275301334 0.126E-03 0.3542138846 0.0122698985 5218.7090 + 242 -154.1275373788 0.126E-03 0.3542827465 0.0122705433 5240.7507 + 248 -154.1275602473 0.125E-03 0.3544414200 0.0122738034 5264.9983 + 252 -154.1276138819 0.120E-03 0.3547756651 0.0122825343 5280.1271 +========== ================= =========== =============== =============== ================= + n_d = 10408102 + Using pt2-matching weight in selection + # PT2 weight 0.9449854 1.058217 + # Total weight 0.9449854 1.187774 + +.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22035.887276 s ] [ CPU TIME: 1529035.508265 s ] <<<<< .. + +* Number of generators 7260190 + +.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22035.903087 s ] [ CPU TIME: 1529035.523984 s ] <<<<< .. + +* Number of selectors 7260190 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.9211066 1.085651 + # Total weight 0.9211066 1.218566 +* Correlation ratio 0.8953931984546595 + +Summary at N_det = 7359640 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12381005 -154.06414471 +# Excit. (au) 0.00000000 0.05966534 +# Excit. (eV) 0.00000000 1.62357721 +# PT2 -0.06199021 0.00012301 -0.06346917 0.00011968 +# rPT2 -0.06126689 0.00012158 -0.06269907 0.00011823 +# +# E+PT2 -154.18580026 0.00012301 -154.12761388 0.00011968 +# E+rPT2 -154.18507694 0.00012158 -154.12684378 0.00011823 +# Excit. (au) 0.00000000 0.00017397 0.05818638 0.00017163 +# Excit. (eV) 0.00000000 0.00473395 1.58333259 0.00467017 +# ============ ============================= ============================= + + N_det = 7359640 + N_states = 2 + N_sop = 313452 + + * State 1 + < S^2 > = 2.541844815724625E-010 + E = -154.123810048274 + Variance = 0.350964747738144 + PT norm = 0.108655875529380 + PT2 = -6.199021103920736E-002 + rPT2 = -6.126688807557813E-002 + E+PT2 = -154.185800259314 +/- 1.230148422042440E-004 + E+rPT2 = -154.185076936350 +/- 1.215794629928831E-004 + + * State 2 + < S^2 > = 2.438139349356003E-011 + E = -154.064144708941 + Variance = 0.354775665102601 + PT norm = 0.110826595847478 + PT2 = -6.346917300597693E-002 + rPT2 = -6.269906953092955E-002 + E+PT2 = -154.127613881947 +/- 1.196771360051322E-004 + E+rPT2 = -154.126843778472 +/- 1.182250329769016E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.966533933315077E-002 1.62357721433260 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.818637736638119E-002 1.58333259363742 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.823315787779393E-002 1.58460555668856 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.076349415394 + Vee = 149.356093887203 + Vecp = 0.000000000000000E+000 + T = 154.146625872871 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.764338563059 + Vee = 149.167207960938 + Vecp = 0.000000000000000E+000 + T = 154.083166286135 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0647 -154.20635520 + -0.0694 -154.20708437 + -0.0743 -154.20802458 + -0.0801 -154.21071517 + -0.0932 -154.21341317 + -0.1396 -154.20321735 + -0.2082 -154.19800167 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0657 -154.14632960 0.06002560 1.63338039 + -0.0696 -154.14668798 0.06039640 1.64347034 + -0.0751 -154.14628792 0.06173666 1.67994083 + -0.0828 -154.15062174 0.06009344 1.63522631 + -0.0984 -154.15315357 0.06025960 1.63974778 + -0.1448 -154.14525578 0.05796157 1.57721534 + -0.2141 -154.13978225 0.05821942 1.58423179 + =========== =================== =================== =================== + +* Number of unique beta determinants 1383856 +* Number of unique alpha determinants 1383856 + +.. >>>>> [ RES MEM : 11.103798 GB ] [ VIRT MEM : 19.596527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23618.475574 s ] [ CPU TIME: 1638804.626806 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 17738122 +* Number of threads for diagonalization 72 +* Memory(Gb) 27.61260673776269 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1234688763 0.000178 0.149E-02 -154.0638345621 0.000151 0.142E-02 + 2 -154.1298384259 0.000005 0.177E-03 -154.0698460346 0.000004 0.181E-03 + 3 -154.1299765976 0.000001 0.128E-04 -154.0699740401 0.000001 0.161E-04 + 4 -154.1300025309 0.000000 0.138E-05 -154.0699973932 0.000000 0.131E-05 + 5 -154.1300060913 0.000000 0.326E-06 -154.0700003025 0.000000 0.369E-06 + 6 -154.1300066204 0.000000 0.289E-07 -154.0700008553 0.000000 0.375E-07 diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.cis.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.cis.out new file mode 100644 index 0000000..0708e47 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.cis.out @@ -0,0 +1,342 @@ +Date: 25/01/2021 21:06:41 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.98:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033408 s ] [ CPU TIME: 0.030623 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037736 s ] [ CPU TIME: 0.031344 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059545 s ] [ CPU TIME: 0.629900 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062302 s ] [ CPU TIME: 0.773380 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062841 s ] [ CPU TIME: 0.801999 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 0.992996 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +* N_int 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091912 s ] [ CPU TIME: 2.062894 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092557 s ] [ CPU TIME: 2.104514 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108993 s ] [ CPU TIME: 3.120854 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110803 s ] [ CPU TIME: 3.237307 s ] <<<<< .. + + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136107 s ] [ CPU TIME: 4.853639 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024597 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148676 s ] [ CPU TIME: 5.597921 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024639 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167576 s ] [ CPU TIME: 6.801759 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 7.022754 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024677 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175120 s ] [ CPU TIME: 7.250828 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183873 s ] [ CPU TIME: 7.805939 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185407 s ] [ CPU TIME: 7.905517 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.348808 s ] [ CPU TIME: 17.119007 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.351937 s ] [ CPU TIME: 17.327315 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355133 s ] [ CPU TIME: 17.540081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.026443 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.357654 s ] [ CPU TIME: 17.707528 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 107.804962000000 s + wall time : 1.85117506980896 s ( x 58.2359625289927 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 5.169720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.038270 s ] [ CPU TIME: 115.783935 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 1.190476 % in 3.72312593460083 s 99.3975372314453 MB + Molecular integrals provided: + Size of MO map 99.3803520202637 MB + Number of MO integrals: 5209099 + cpu time : 297.772666000000 s + wall time : 4.54079294204712 s ( x 65.5772394382193 ) +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.872687 s ] [ CPU TIME: 434.618434 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.891575 s ] [ CPU TIME: 435.320491 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.913986 s ] [ CPU TIME: 436.742827 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.915039 s ] [ CPU TIME: 436.814729 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.918638 s ] [ CPU TIME: 437.065482 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.927557 s ] [ CPU TIME: 437.679654 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930518 s ] [ CPU TIME: 437.886181 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.931879 s ] [ CPU TIME: 437.980558 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.932798 s ] [ CPU TIME: 438.044619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.933088 s ] [ CPU TIME: 438.065213 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 + +.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.933377 s ] [ CPU TIME: 438.085903 s ] <<<<< .. + +* Energy of state 1 -153.5938768068324 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.934278 s ] [ CPU TIME: 438.148765 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.136375 GB ] [ VIRT MEM : 7.868755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.995821 s ] [ CPU TIME: 442.448037 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.136623 GB ] [ VIRT MEM : 7.871742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.996789 s ] [ CPU TIME: 442.517444 s ] <<<<< .. + +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.009491 s ] [ CPU TIME: 443.417829 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.010338 s ] [ CPU TIME: 443.478556 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144642 GB ] [ VIRT MEM : 7.877720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.011247 s ] [ CPU TIME: 443.535770 s ] <<<<< .. + +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.880718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.018577 s ] [ CPU TIME: 444.020438 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of unique alpha determinants 661 +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.028481 s ] [ CPU TIME: 444.721725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.028766 s ] [ CPU TIME: 444.742540 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.5782996016 0.012791 0.354E+01 -153.6277200222 1.486329 0.190E+01 + 2 -153.5963769585 0.001333 0.843E-01 -153.5399976671 0.013314 0.277E+01 + 3 -153.5997198251 0.000024 0.862E-03 -153.5789070098 0.000415 0.201E-02 + 4 -153.6001029028 0.000002 0.458E-04 -153.5806599138 0.000050 0.159E-03 + 5 -153.6001784791 0.000001 0.138E-04 -153.5809210336 0.000017 0.421E-04 + 6 -153.6001967629 0.000000 0.263E-05 -153.5809736225 0.000005 0.648E-05 + 7 -153.6001998689 0.000000 0.386E-06 -153.5809822471 0.000001 0.259E-05 + 8 -153.6002004312 0.000000 0.630E-07 -153.5809850822 0.000000 0.592E-06 + 9 -153.6002005018 0.000000 0.109E-07 -153.5809855802 0.000000 0.729E-07 + 10 -153.6002005165 0.000000 0.228E-08 -153.5809856650 0.000000 0.120E-07 + 11 -153.6002005195 0.000000 0.531E-09 -153.5809856820 0.000000 0.268E-08 + 12 -153.6002005201 0.000000 0.123E-09 -153.5809856856 0.000000 0.765E-09 + 13 -153.6002005203 0.000000 0.385E-10 -153.5809856866 0.000000 0.307E-09 + 14 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09 + 1 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09 + 2 -153.6002005203 0.000000 0.146E-10 -153.5809856870 0.000000 0.786E-09 + 3 -153.6002005203 0.000000 0.106E-10 -153.5809856871 0.000000 0.666E-09 + 4 -153.6002005203 0.000000 0.465E-11 -153.5809856871 0.000000 0.933E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.534949 s ] [ CPU TIME: 480.916784 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.535255 s ] [ CPU TIME: 480.938861 s ] <<<<< .. + +* Energy of state 1 -153.6002005203304 +* S^2 of state 1 0.8516320816109917E-11 +* Energy of state 2 -153.5809856871306 +* S^2 of state 2 0.3222658974402862E-10 + N_det = 1321 + ****************************** + Energies of the states: + 1 -153.600200520330 + 2 -153.580985687131 + ****************************** + Excitation energies + 2 1.921483319981121E-002 +* Saved determinants 1321 +Wall time: 0:00:09 + diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fc.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fci.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fci.out new file mode 100644 index 0000000..e2ba32e --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.fci.out @@ -0,0 +1,4155 @@ +Date: 25/01/2021 10:23:38 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.98:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001929 s ] [ CPU TIME: 1.510307 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003657 s ] [ CPU TIME: 1.605746 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012561 s ] [ CPU TIME: 2.095742 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021395 s ] [ CPU TIME: 2.580244 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034494 s ] [ CPU TIME: 3.292589 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037601 s ] [ CPU TIME: 3.488823 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041428 s ] [ CPU TIME: 3.716870 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044613 s ] [ CPU TIME: 3.907730 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048082 s ] [ CPU TIME: 4.134901 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049189 s ] [ CPU TIME: 4.209524 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108865 s ] [ CPU TIME: 7.077441 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112201 s ] [ CPU TIME: 7.291896 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115433 s ] [ CPU TIME: 7.498894 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117811 s ] [ CPU TIME: 7.652485 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 92.8133190000000 s + wall time : 1.61278390884399 s ( x 57.5485150186837 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073280 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.704716 s ] [ CPU TIME: 99.552414 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 7.142857 % in 2.96895980834961 s 52.3237724304199 MB + Molecular integrals provided: + Size of MO map 52.2580261230469 MB + Number of MO integrals: 2811000 + cpu time : 237.609727000000 s + wall time : 3.41348195075989 s ( x 69.6091939045129 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.506485 GB ] [ VIRT MEM : 5.680511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.077877 s ] [ CPU TIME: 334.806701 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.506485 GB ] [ VIRT MEM : 5.680511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.079478 s ] [ CPU TIME: 334.919651 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.508038 GB ] [ VIRT MEM : 5.682011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.091931 s ] [ CPU TIME: 335.636874 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.508038 GB ] [ VIRT MEM : 5.682011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.092542 s ] [ CPU TIME: 335.680105 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.511059 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.123207 s ] [ CPU TIME: 337.478633 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.511131 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.142907 s ] [ CPU TIME: 338.825488 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.511131 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.143526 s ] [ CPU TIME: 338.869670 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.512058 GB ] [ VIRT MEM : 5.687984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.144764 s ] [ CPU TIME: 338.952671 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.148738 s ] [ CPU TIME: 339.216191 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.149314 s ] [ CPU TIME: 339.257116 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.150653 s ] [ CPU TIME: 339.351067 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.151209 s ] [ CPU TIME: 339.390631 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530666 GB ] [ VIRT MEM : 5.719410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.157596 s ] [ CPU TIME: 339.816967 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.530666 GB ] [ VIRT MEM : 5.719410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.158953 s ] [ CPU TIME: 339.912646 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533169 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.183339 s ] [ CPU TIME: 340.708947 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533169 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.184011 s ] [ CPU TIME: 340.755518 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533363 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.187091 s ] [ CPU TIME: 340.967542 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533363 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.188749 s ] [ CPU TIME: 341.081470 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.655745 s ] [ CPU TIME: 374.387388 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.656349 s ] [ CPU TIME: 374.430785 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.657420 s ] [ CPU TIME: 374.505389 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.658644 s ] [ CPU TIME: 374.591563 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.658910 s ] [ CPU TIME: 374.610678 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.659540 s ] [ CPU TIME: 374.654683 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.668496 s ] [ CPU TIME: 375.286275 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.669094 s ] [ CPU TIME: 375.328912 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.669973 s ] [ CPU TIME: 375.390831 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.671205 s ] [ CPU TIME: 375.477149 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.672432 s ] [ CPU TIME: 375.563145 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.673169 s ] [ CPU TIME: 375.615251 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.674074 s ] [ CPU TIME: 375.678819 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.674644 s ] [ CPU TIME: 375.718871 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.674921 s ] [ CPU TIME: 375.738808 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.5993895135 0.000000 0.116E-17 -153.5817161339 0.000000 0.687E-10 + 2 -153.5993895135 0.000000 0.355E-18 -153.5817161340 0.000000 0.453E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.911263 GB ] [ VIRT MEM : 7.678005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.717239 s ] [ CPU TIME: 378.732084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.911263 GB ] [ VIRT MEM : 7.678005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.718253 s ] [ CPU TIME: 378.803946 s ] <<<<< .. + +* Energy of state 1 -153.5993895134875 +* S^2 of state 1 0.4225604164835744E-18 +* Energy of state 2 -153.5817161339726 +* S^2 of state 2 0.2924560482658731E-10 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.804326 s ] [ CPU TIME: 383.828101 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.123266 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.805147 s ] [ CPU TIME: 383.887144 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.806399 s ] [ CPU TIME: 383.976009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.811669 s ] [ CPU TIME: 384.350303 s ] <<<<< .. + +* Number of generators 318 + +.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.811908 s ] [ CPU TIME: 384.368650 s ] <<<<< .. + +* Number of selectors 318 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895134875 +* PT2 Energy denominator -153.5817161339726 + +.. >>>>> [ RES MEM : 0.916607 GB ] [ VIRT MEM : 7.687222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.833766 s ] [ CPU TIME: 385.922471 s ] <<<<< .. + +* Number of generators 37 + +.. >>>>> [ RES MEM : 0.916607 GB ] [ VIRT MEM : 7.687222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.834058 s ] [ CPU TIME: 385.944603 s ] <<<<< .. + +* Number of selectors 37 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 37 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2135789763182402E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.920933 GB ] [ VIRT MEM : 7.693138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.895803 s ] [ CPU TIME: 389.679709 s ] <<<<< .. + + 36 -154.2677481196 0.00 1.5921994811 0.6647635915 0.6175 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 0.930946 GB ] [ VIRT MEM : 7.708763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.484813 s ] [ CPU TIME: 412.825724 s ] <<<<< .. + +* Number of generators 332 + +.. >>>>> [ RES MEM : 0.930946 GB ] [ VIRT MEM : 7.708763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.485089 s ] [ CPU TIME: 412.844113 s ] <<<<< .. + +* Number of selectors 332 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 332 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2137248083949089E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 294 -154.1758356330 0.333E-02 1.5579409657 0.2818719498 1.0332 + 331 -154.1772887014 0.00 1.5575530806 0.2831070980 1.0806 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.123266 + +.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.590861 s ] [ CPU TIME: 487.919436 s ] <<<<< .. + +* Number of generators 318 + +.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.591143 s ] [ CPU TIME: 487.939863 s ] <<<<< .. + +* Number of selectors 318 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7484987 1.336008 + # Total weight 0.7484987 2.836700 +* Correlation ratio 0.1181967827167099E-08 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.59938951 -153.58171613 +# Excit. (au) 0.00000000 0.01767338 +# Excit. (eV) 0.00000000 0.48091734 +# PT2 -0.66835861 0.00000000 -0.59557257 0.00000000 +# rPT2 -0.40147358 0.00000000 -0.46416435 0.00000000 +# +# E+PT2 -154.26774812 0.00000000 -154.17728870 0.00000000 +# E+rPT2 -154.00086310 0.00000000 -154.04588048 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.09045942 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.46152711 0.00000000 +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 4.225604164835744E-019 + E = -153.599389513488 + Variance = 1.59219948105772 + PT norm = 0.815330357271264 + PT2 = -0.668358606071496 + rPT2 = -0.401473584290769 + E+PT2 = -154.267748119559 +/- 0.000000000000000E+000 + E+rPT2 = -154.000863097778 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.924560482658731E-011 + E = -153.581716133973 + Variance = 1.55755308062314 + PT norm = 0.532078093903982 + PT2 = -0.595572567394368 + rPT2 = -0.464164346309749 + E+PT2 = -154.177288701367 +/- 0.000000000000000E+000 + E+rPT2 = -154.045880480282 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.767337951491754E-002 0.480917339972789 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.045941819204528E-002 2.46152710836570 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -4.501738250408494E-002 -1.22498585107213 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.594647 s ] [ CPU TIME: 488.179786 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207021961501 + Vee = 149.654680942662 + Vecp = 0.000000000000000E+000 + T = 153.503131898307 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.048788405903 + Vee = 149.543761715651 + Vecp = 0.000000000000000E+000 + T = 153.473490949235 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.612308 s ] [ CPU TIME: 489.383052 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.615410 s ] [ CPU TIME: 489.584285 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.618117 s ] [ CPU TIME: 489.765020 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.635730 s ] [ CPU TIME: 490.939771 s ] <<<<< .. + +* Number of unique alpha determinants 1028 +* Number of unique beta determinants 1028 + +.. >>>>> [ RES MEM : 0.954731 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.667646 s ] [ CPU TIME: 493.131188 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3209 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7417235523462296E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.5994039997 0.000012 0.747E+00 -153.5817778765 0.000051 0.849E-01 + 2 -153.7182934058 0.000214 0.747E-01 -153.6823454719 0.000060 0.599E-02 + 3 -153.7396835252 0.000238 0.222E-02 -153.6845076614 0.000020 0.164E-03 + 4 -153.7414842020 0.000069 0.815E-04 -153.6846089472 0.000057 0.709E-05 + 5 -153.7415583259 0.000017 0.312E-05 -153.6846126067 0.000009 0.913E-05 + 6 -153.7415610794 0.000003 0.368E-06 -153.6846135047 0.000001 0.647E-06 + 7 -153.7415614552 0.000000 0.426E-07 -153.6846137503 0.000000 0.219E-07 + 8 -153.7415615023 0.000000 0.121E-08 -153.6846137666 0.000000 0.132E-08 + 9 -153.7415615035 0.000000 0.364E-10 -153.6846137675 0.000000 0.695E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 0.962101 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.111656 s ] [ CPU TIME: 523.924825 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.962101 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.111952 s ] [ CPU TIME: 523.947042 s ] <<<<< .. + +* Energy of state 1 -153.7415615035370 +* S^2 of state 1 0.3166709597489218E-10 +* Energy of state 2 -153.6846137674746 +* S^2 of state 2 0.6800089712184074E-10 +* Saved determinants 3209 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7484987 1.336008 + # Total weight 0.7484987 2.318531 + +.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.261721 s ] [ CPU TIME: 531.417828 s ] <<<<< .. + +* Number of generators 2286 + +.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.262002 s ] [ CPU TIME: 531.438328 s ] <<<<< .. + +* Number of selectors 2286 +* Number of comb teeth 37 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7415615035370 +* PT2 Energy denominator -153.6846137674746 + +.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.276410 s ] [ CPU TIME: 532.438964 s ] <<<<< .. + +* Number of generators 1637 + +.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.276690 s ] [ CPU TIME: 532.459751 s ] <<<<< .. + +* Number of selectors 1637 +* Number of comb teeth 29 +* pt2_n_tasks_max 1 +* Number of tasks 1637 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4209173094481230E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1813675373 0.282E-03 1.3665984376 0.1646899239 4.2589 + 1190 -154.1813286554 0.00 1.3666368339 0.1646708440 4.4540 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.005886 GB ] [ VIRT MEM : 7.784752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.766810 s ] [ CPU TIME: 841.248874 s ] <<<<< .. + +* Number of generators 2100 + +.. >>>>> [ RES MEM : 1.005886 GB ] [ VIRT MEM : 7.784752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.767092 s ] [ CPU TIME: 841.269845 s ] <<<<< .. + +* Number of selectors 2100 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 2100 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4211509600281715E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1173861342 0.464E-03 1.3264367896 0.1667006350 1.5898 +========== ================= =========== =============== =============== ================= + n_d = 4538 + Using pt2-matching weight in selection + # PT2 weight 0.7484987 1.336008 + # Total weight 0.7484987 2.318531 + +.. >>>>> [ RES MEM : 1.010303 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.660055 s ] [ CPU TIME: 971.457582 s ] <<<<< .. + +* Number of generators 2286 + +.. >>>>> [ RES MEM : 1.010303 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.660338 s ] [ CPU TIME: 971.478207 s ] <<<<< .. + +* Number of selectors 2286 +* Number of comb teeth 37 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.7757165 1.289131 + # Total weight 0.7757165 2.237180 +* Correlation ratio 0.2735332851274777 + +Summary at N_det = 3209 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.74156150 -153.68461377 +# Excit. (au) 0.00000000 0.05694774 +# Excit. (eV) 0.00000000 1.54962743 +# PT2 -0.43976715 0.00000000 -0.43273401 0.00004291 +# rPT2 -0.37758922 0.00000000 -0.37090560 0.00003678 +# +# E+PT2 -154.18132866 0.00000000 -154.11734778 0.00004291 +# E+rPT2 -154.11915072 0.00000000 -154.05551937 0.00003678 +# Excit. (au) 0.00000000 0.00000000 0.06398088 0.00004291 +# Excit. (eV) 0.00000000 0.00000000 1.74100898 0.00116763 +# ============ ============================= ============================= + + N_det = 3209 + N_states = 2 + N_sop = 1018 + + * State 1 + < S^2 > = 3.166709597489218E-011 + E = -153.741561503537 + Variance = 1.36663683385138 + PT norm = 0.405796554943914 + PT2 = -0.439767151829472 + rPT2 = -0.377589216810367 + E+PT2 = -154.181328655366 +/- 0.000000000000000E+000 + E+rPT2 = -154.119150720347 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 6.800089712184074E-011 + E = -153.684613767475 + Variance = 1.32627573608304 + PT norm = 0.408283993541711 + PT2 = -0.432734012532809 + rPT2 = -0.370905599680551 + E+PT2 = -154.117347780007 +/- 4.290945550681683E-005 + E+rPT2 = -154.055519367155 +/- 3.677861426599821E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.694773606239778E-002 1.54962743381843 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.398087535906105E-002 1.74100897685350 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.363135319222124E-002 1.73149799053669 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.785644498200 + Vee = 149.798548625123 + Vecp = 0.000000000000000E+000 + T = 153.795714762496 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.794149688510 + Vee = 149.144010619059 + Vecp = 0.000000000000000E+000 + T = 153.515705694932 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -155.98916594 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4642 -154.09385483 1.89531111 51.57406248 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2017 +* Number of unique beta determinants 2017 + +.. >>>>> [ RES MEM : 1.011471 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.737310 s ] [ CPU TIME: 976.792072 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7170 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1559198647737503E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7327639599 0.006078 0.180E-01 -153.6714097085 0.007647 0.428E-01 + 2 -153.7594245334 0.000238 0.169E-02 -153.7494674460 0.000303 0.513E-02 + 3 -153.7600332447 0.000014 0.144E-03 -153.7508322743 0.000054 0.221E-03 + 4 -153.7601066913 0.000001 0.264E-04 -153.7509839954 0.000081 0.850E-05 + 5 -153.7601193067 0.000000 0.175E-05 -153.7509931162 0.000096 0.739E-05 + 6 -153.7601215105 0.000000 0.196E-06 -153.7509901997 0.000049 0.187E-04 + 7 -153.7601217030 0.000000 0.101E-07 -153.7509892559 0.000005 0.226E-05 + 8 -153.7601217130 0.000000 0.758E-09 -153.7509907915 0.000000 0.942E-07 + 9 -153.7601217137 0.000000 0.711E-10 -153.7509908963 0.000000 0.362E-08 + 10 -153.7601217138 0.000000 0.520E-11 -153.7509909003 0.000000 0.164E-09 + 11 -153.7601217138 0.000000 0.245E-12 -153.7509909005 -0.000000 0.824E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.022495 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.045342 s ] [ CPU TIME: 998.566952 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.022495 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.045685 s ] [ CPU TIME: 998.592051 s ] <<<<< .. + +* Energy of state 1 -153.7601217137829 +* S^2 of state 1 0.9764496549390904E-10 +* Energy of state 2 -153.7509909004849 +* S^2 of state 2 -0.4157978978435980E-10 +* Saved determinants 7170 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.7757165 1.289131 + # Total weight 0.7757165 2.308222 + +.. >>>>> [ RES MEM : 1.023193 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.319110 s ] [ CPU TIME: 1011.497155 s ] <<<<< .. + +* Number of generators 6180 + +.. >>>>> [ RES MEM : 1.023193 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.319430 s ] [ CPU TIME: 1011.520354 s ] <<<<< .. + +* Number of selectors 6180 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7601217137829 +* PT2 Energy denominator -153.7509909004849 + +.. >>>>> [ RES MEM : 1.024448 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.335988 s ] [ CPU TIME: 1012.692773 s ] <<<<< .. + +* Number of generators 4899 + +.. >>>>> [ RES MEM : 1.024448 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.336278 s ] [ CPU TIME: 1012.713992 s ] <<<<< .. + +* Number of selectors 4899 +* Number of comb teeth 37 +* pt2_n_tasks_max 1 +* Number of tasks 4899 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8558475870639086E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1742552113 0.461E-03 1.3172870765 0.1512066568 5.6748 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.146816 GB ] [ VIRT MEM : 8.031403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.267090 s ] [ CPU TIME: 1410.954287 s ] <<<<< .. + +* Number of generators 6095 + +.. >>>>> [ RES MEM : 1.146816 GB ] [ VIRT MEM : 8.031403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.267432 s ] [ CPU TIME: 1410.977389 s ] <<<<< .. + +* Number of selectors 6095 +* Number of comb teeth 71 +* pt2_n_tasks_max 1 +* Number of tasks 6095 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8564489576965570E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1011525568 0.269E-03 1.1612969593 0.1230989020 2.9137 +========== ================= =========== =============== =============== ================= + n_d = 10139 + Using pt2-matching weight in selection + # PT2 weight 0.7757165 1.289131 + # Total weight 0.7757165 2.308222 + +.. >>>>> [ RES MEM : 1.118069 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.415017 s ] [ CPU TIME: 1629.227102 s ] <<<<< .. + +* Number of generators 6180 + +.. >>>>> [ RES MEM : 1.118069 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.415308 s ] [ CPU TIME: 1629.249081 s ] <<<<< .. + +* Number of selectors 6180 +* Number of comb teeth 44 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.032540 0.9684852 + # Total weight 1.032540 1.734098 +* Correlation ratio 0.3088704654152040 + +Summary at N_det = 7170 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.76012171 -153.75099090 +# Excit. (au) 0.00000000 0.00913081 +# Excit. (eV) 0.00000000 0.24846218 +# PT2 -0.41404446 0.00000104 -0.34998716 0.00008565 +# rPT2 -0.35965488 0.00000090 -0.31165766 0.00007627 +# +# E+PT2 -154.17416618 0.00000104 -154.10097807 0.00008565 +# E+rPT2 -154.11977660 0.00000090 -154.06264856 0.00007627 +# Excit. (au) 0.00000000 0.00000146 0.07318811 0.00008565 +# Excit. (eV) 0.00000000 0.00003984 1.99155077 0.00233071 +# ============ ============================= ============================= + + N_det = 7170 + N_states = 2 + N_sop = 1475 + + * State 1 + < S^2 > = 9.764496549390904E-011 + E = -153.760121713783 + Variance = 1.31600717932125 + PT norm = 0.388879344656580 + PT2 = -0.414044464070259 + rPT2 = -0.359654883031762 + E+PT2 = -154.174166177853 +/- 1.035346143599270E-006 + E+rPT2 = -154.119776596815 +/- 8.993413231830936E-007 + + * State 2 + < S^2 > = -4.157978978435980E-011 + E = -153.750990900485 + Variance = 1.16151702491016 + PT norm = 0.350693487713442 + PT2 = -0.349987164566231 + rPT2 = -0.311657659823327 + E+PT2 = -154.100978065051 +/- 8.564558530729963E-005 + E+rPT2 = -154.062648560308 +/- 7.626594742168309E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 9.130813297986151E-003 0.248462182309231 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.318811280201387E-002 1.99155076688439 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.712803650641263E-002 1.55453366071512 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.828633061293 + Vee = 149.788853134522 + Vecp = 0.000000000000000E+000 + T = 153.829838605944 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.734328718722 + Vee = 148.983250306923 + Vecp = 0.000000000000000E+000 + T = 153.550267904269 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3776 -154.13232791 + -0.4015 -155.20233993 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3709 -154.10014974 0.03217817 0.87561307 + -0.4642 -154.09648490 1.10585503 30.09185980 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3957 +* Number of unique beta determinants 3957 + +.. >>>>> [ RES MEM : 1.121895 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.528663 s ] [ CPU TIME: 1637.327046 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 17248 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3468852490186691E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.7585966269 0.001259 0.282E-01 -153.7501608153 0.000259 0.339E-01 + 2 -153.8267783527 0.000010 0.313E-02 -153.8183062206 0.000031 0.814E-02 + 3 -153.8278808889 0.000002 0.155E-03 -153.8202950131 0.000004 0.692E-03 + 4 -153.8280196036 0.000000 0.562E-05 -153.8209653790 0.000002 0.112E-03 + 5 -153.8280269343 0.000000 0.342E-06 -153.8210969799 0.000001 0.808E-05 + 6 -153.8280273142 0.000000 0.114E-07 -153.8211087867 0.000000 0.707E-06 + 7 -153.8280273290 0.000000 0.252E-08 -153.8211096614 0.000000 0.851E-07 + 8 -153.8280273297 0.000000 0.288E-09 -153.8211096902 0.000000 0.745E-08 + 9 -153.8280273298 0.000000 0.724E-11 -153.8211096931 0.000000 0.208E-09 + 10 -153.8280273298 0.000000 0.395E-12 -153.8211096934 0.000000 0.111E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.154263 GB ] [ VIRT MEM : 8.311844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.093170 s ] [ CPU TIME: 1677.836734 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.145855 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.094913 s ] [ CPU TIME: 1677.962468 s ] <<<<< .. + +* Energy of state 1 -153.8280273297807 +* S^2 of state 1 0.3312201457956769E-11 +* Energy of state 2 -153.8211096933534 +* S^2 of state 2 0.4671170659157389E-10 +* Saved determinants 17248 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.032540 0.9684852 + # Total weight 1.971483 0.9684852 + +.. >>>>> [ RES MEM : 1.149342 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.645597 s ] [ CPU TIME: 1704.186372 s ] <<<<< .. + +* Number of generators 16108 + +.. >>>>> [ RES MEM : 1.149342 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.645934 s ] [ CPU TIME: 1704.211326 s ] <<<<< .. + +* Number of selectors 16108 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8280273297807 +* PT2 Energy denominator -153.8211096933534 + +.. >>>>> [ RES MEM : 1.150204 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.658777 s ] [ CPU TIME: 1705.120219 s ] <<<<< .. + +* Number of generators 15867 + +.. >>>>> [ RES MEM : 1.150204 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.659093 s ] [ CPU TIME: 1705.143457 s ] <<<<< .. + +* Number of selectors 15867 +* Number of comb teeth 94 +* pt2_n_tasks_max 2 +* Number of tasks 16154 +* Number of fragmented tasks 287 +* Number of threads for PT2 72 +* Memory (Gb) 0.1964161362126470 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0935939831 0.665E-03 0.9720990127 0.0837876681 3.2425 + 9 -154.0934597379 0.339E-03 0.9717721967 0.0837396895 4.3511 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.510880 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.955840 s ] [ CPU TIME: 2077.311097 s ] <<<<< .. + +* Number of generators 12302 + +.. >>>>> [ RES MEM : 1.510880 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.956148 s ] [ CPU TIME: 2077.333896 s ] <<<<< .. + +* Number of selectors 12302 +* Number of comb teeth 61 +* pt2_n_tasks_max 2 +* Number of tasks 12477 +* Number of fragmented tasks 175 +* Number of threads for PT2 72 +* Memory (Gb) 0.1962389183789492 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1575226515 0.525E-03 1.1477850330 0.1139132485 3.7409 +========== ================= =========== =============== =============== ================= + n_d = 24392 + Using pt2-matching weight in selection + # PT2 weight 1.032540 0.9684852 + # Total weight 1.971483 0.9684852 + +.. >>>>> [ RES MEM : 1.512642 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.460494 s ] [ CPU TIME: 2393.689807 s ] <<<<< .. + +* Number of generators 16108 + +.. >>>>> [ RES MEM : 1.512642 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.460808 s ] [ CPU TIME: 2393.713422 s ] <<<<< .. + +* Number of selectors 16108 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.9099571 1.087365 + # Total weight 1.737428 1.087365 +* Correlation ratio 0.4828176485178906 + +Summary at N_det = 17248 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.82802733 -153.82110969 +# Excit. (au) 0.00000000 0.00691764 +# Excit. (eV) 0.00000000 0.18823855 +# PT2 -0.26542488 0.00024119 -0.33612124 0.00010719 +# rPT2 -0.24491119 0.00022255 -0.30177560 0.00009624 +# +# E+PT2 -154.09345221 0.00024119 -154.15723093 0.00010719 +# E+rPT2 -154.07293852 0.00022255 -154.12288530 0.00009624 +# Excit. (au) 0.00000000 0.00034109 -0.06377872 0.00026393 +# Excit. (eV) 0.00000000 0.00928151 -1.73550812 0.00718196 +# ============ ============================= ============================= + + N_det = 17248 + N_states = 2 + N_sop = 2564 + + * State 1 + < S^2 > = 3.312201457956769E-012 + E = -153.828027329781 + Variance = 0.971339864842795 + PT norm = 0.289412701811060 + PT2 = -0.265424878178448 + rPT2 = -0.244911187643317 + E+PT2 = -154.093452207959 +/- 2.411865206143285E-004 + E+rPT2 = -154.072938517424 +/- 2.225461215715490E-004 + + * State 2 + < S^2 > = 4.671170659157389E-011 + E = -153.821109693353 + Variance = 1.14700050638451 + PT norm = 0.337360083724050 + PT2 = -0.336121237168972 + rPT2 = -0.301775604546079 + E+PT2 = -154.157230930522 +/- 1.071877384938555E-004 + E+rPT2 = -154.122885297900 +/- 9.623505154376554E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.917636427289153E-003 0.188238548643326 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -6.377872256323452E-002 -1.73550811694411 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -4.994678047546586E-002 -1.35912165447424 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.932260446638 + Vee = 148.956758956197 + Vecp = 0.000000000000000E+000 + T = 153.697654553616 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.838914495810 + Vee = 149.687151318719 + Vecp = 0.000000000000000E+000 + T = 153.880833876693 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3597 -153.97296640 + -0.3776 -153.98292026 + -0.4015 -154.12349622 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3117 -155.96237894 -1.98941254 -54.13469372 + -0.3709 -154.30235475 -0.31943449 -8.69225873 + -0.4642 -154.18917441 -0.06567819 -1.78719536 + =========== =================== =================== =================== + +* Number of unique alpha determinants 7268 +* Number of unique beta determinants 7268 + +.. >>>>> [ RES MEM : 1.513317 GB ] [ VIRT MEM : 8.610149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.704852 s ] [ CPU TIME: 2410.948851 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 40340 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7509442046284676E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8199968256 0.005316 0.287E-01 -153.8163690650 0.002967 0.483E-01 + 2 -153.9328379518 0.000134 0.120E-01 -153.8939874028 0.000139 0.241E-02 + 3 -153.9376225863 0.000020 0.930E-03 -153.8950866233 0.000022 0.136E-03 + 4 -153.9387102531 0.000003 0.945E-04 -153.8952160082 0.000012 0.375E-05 + 5 -153.9388390083 0.000001 0.514E-05 -153.8952213169 0.000013 0.456E-06 + 6 -153.9388471060 0.000000 0.301E-06 -153.8952215134 0.000014 0.333E-06 + 7 -153.9388476114 0.000000 0.104E-07 -153.8952211253 0.000005 0.966E-06 + 8 -153.9388476292 0.000000 0.500E-09 -153.8952212228 0.000000 0.303E-07 + 9 -153.9388476300 0.000000 0.410E-10 -153.8952212611 0.000000 0.120E-08 + 10 -153.9388476300 -0.000000 0.267E-11 -153.8952212632 0.000000 0.641E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.572075 GB ] [ VIRT MEM : 8.546352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.520511 s ] [ CPU TIME: 2541.321390 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.552299 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.523561 s ] [ CPU TIME: 2541.541119 s ] <<<<< .. + +* Energy of state 1 -153.9388476300406 +* S^2 of state 1 -0.3411579322044456E-11 +* Energy of state 2 -153.8952212631518 +* S^2 of state 2 0.1567255295308703E-09 +* Saved determinants 40340 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9099571 1.087365 + # Total weight 0.9099571 2.135254 + +.. >>>>> [ RES MEM : 1.552303 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.476474 s ] [ CPU TIME: 2583.308507 s ] <<<<< .. + +* Number of generators 38972 + +.. >>>>> [ RES MEM : 1.552303 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.476842 s ] [ CPU TIME: 2583.335221 s ] <<<<< .. + +* Number of selectors 38972 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9388476300406 +* PT2 Energy denominator -153.8952212631518 + +.. >>>>> [ RES MEM : 1.542252 GB ] [ VIRT MEM : 8.507740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.508349 s ] [ CPU TIME: 2585.565658 s ] <<<<< .. + +* Number of generators 25285 + +.. >>>>> [ RES MEM : 1.542252 GB ] [ VIRT MEM : 8.507740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.508700 s ] [ CPU TIME: 2585.590969 s ] <<<<< .. + +* Number of selectors 25285 +* Number of comb teeth 95 +* pt2_n_tasks_max 3 +* Number of tasks 25913 +* Number of fragmented tasks 314 +* Number of threads for PT2 72 +* Memory (Gb) 0.4495367033407092 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1471227016 0.587E-03 0.8226262697 0.0608130390 4.6631 + 12 -154.1473918710 0.288E-03 0.8215374832 0.0609697896 5.7550 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.008076 GB ] [ VIRT MEM : 8.862606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.185779 s ] [ CPU TIME: 3124.486702 s ] <<<<< .. + +* Number of generators 35365 + +.. >>>>> [ RES MEM : 2.008076 GB ] [ VIRT MEM : 8.862606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.186134 s ] [ CPU TIME: 3124.512915 s ] <<<<< .. + +* Number of selectors 35365 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 41137 +* Number of fragmented tasks 5030 +* Number of threads for PT2 72 +* Memory (Gb) 0.4500735608860850 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0935560943 0.684E-03 0.7937051119 0.0571088916 3.0916 + 5 -154.0940587542 0.571E-03 0.7959831848 0.0572558810 4.7452 + 9 -154.0939017491 0.270E-03 0.7946065385 0.0572455902 6.1472 + 12 -154.0938385469 0.230E-03 0.7940583730 0.0572408078 7.2302 +========== ================= =========== =============== =============== ================= + n_d = 57049 + Using pt2-matching weight in selection + # PT2 weight 0.9099571 1.087365 + # Total weight 0.9099571 2.135254 + +.. >>>>> [ RES MEM : 1.819458 GB ] [ VIRT MEM : 8.665607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.648755 s ] [ CPU TIME: 3651.313646 s ] <<<<< .. + +* Number of generators 38972 + +.. >>>>> [ RES MEM : 1.819458 GB ] [ VIRT MEM : 8.665607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.649126 s ] [ CPU TIME: 3651.340995 s ] <<<<< .. + +* Number of selectors 38972 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 0.9613616 1.029223 + # Total weight 0.9613616 2.021080 +* Correlation ratio 0.6332744434724743 + +Summary at N_det = 40340 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.93884763 -153.89522126 +# Excit. (au) 0.00000000 0.04362637 +# Excit. (eV) 0.00000000 1.18713437 +# PT2 -0.20856455 0.00023376 -0.19861728 0.00022951 +# rPT2 -0.19657823 0.00022033 -0.18786381 0.00021708 +# +# E+PT2 -154.14741218 0.00023376 -154.09383855 0.00022951 +# E+rPT2 -154.13542586 0.00022033 -154.08308507 0.00021708 +# Excit. (au) 0.00000000 0.00033059 0.05357364 0.00032759 +# Excit. (eV) 0.00000000 0.00899571 1.45781345 0.00891431 +# ============ ============================= ============================= + + N_det = 40340 + N_states = 2 + N_sop = 5343 + + * State 1 + < S^2 > = -3.411579322044456E-012 + E = -153.938847630041 + Variance = 0.821622484952219 + PT norm = 0.246930844417632 + PT2 = -0.208564552617744 + rPT2 = -0.196578226340758 + E+PT2 = -154.147412182658 +/- 2.337596451066976E-004 + E+rPT2 = -154.135425856381 +/- 2.203253421943675E-004 + + * State 2 + < S^2 > = 1.567255295308703E-010 + E = -153.895221263152 + Variance = 0.794058373027354 + PT norm = 0.239250512707354 + PT2 = -0.198617283758224 + rPT2 = -0.187863807646387 + E+PT2 = -154.093838546910 +/- 2.295098068511661E-004 + E+rPT2 = -154.083085070798 +/- 2.170837572209107E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.362636688884436E-002 1.18713437343157 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.357363574836521E-002 1.45781345186572 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.234078558322608E-002 1.42426587702282 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.829286898361 + Vee = 149.490947566517 + Vecp = 0.000000000000000E+000 + T = 153.949672094759 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -555.987284109235 + Vee = 148.888314002752 + Vecp = 0.000000000000000E+000 + T = 153.753929236287 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2449 -154.38957230 + -0.3597 -154.11063545 + -0.3776 -154.10237042 + -0.4015 -154.17505110 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3018 -154.01744637 0.37212593 10.12606627 + -0.3117 -154.07629177 0.03434368 0.93453948 + -0.3709 -154.11742597 -0.01505555 -0.40968249 + -0.4642 -154.12984938 0.04520172 1.23000183 + =========== =================== =================== =================== + +* Number of unique alpha determinants 12036 +* Number of unique beta determinants 12036 + +.. >>>>> [ RES MEM : 1.818558 GB ] [ VIRT MEM : 8.658798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.158530 s ] [ CPU TIME: 3687.544983 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 72207 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1314419545233250 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8633334201 0.033744 0.695E-01 -153.8004090221 0.051368 0.631E-01 + 2 -153.9847912095 0.000929 0.648E-02 -153.9441063529 0.001310 0.654E-02 + 3 -153.9888596120 0.000111 0.245E-03 -153.9480199169 0.000125 0.324E-03 + 4 -153.9891234937 0.000007 0.955E-05 -153.9483734420 0.000007 0.117E-04 + 5 -153.9891380144 0.000001 0.399E-06 -153.9483924167 0.000000 0.947E-06 + 6 -153.9891387148 0.000000 0.202E-07 -153.9483935972 0.000000 0.489E-07 + 7 -153.9891387487 0.000000 0.179E-08 -153.9483936677 0.000000 0.268E-08 + 8 -153.9891387505 0.000000 0.107E-09 -153.9483936710 0.000000 0.110E-09 + 9 -153.9891387507 0.000000 0.551E-11 -153.9483936712 -0.000000 0.441E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.892765 GB ] [ VIRT MEM : 8.750759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.856670 s ] [ CPU TIME: 3953.088173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.860600 GB ] [ VIRT MEM : 8.701435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.861499 s ] [ CPU TIME: 3953.435752 s ] <<<<< .. + +* Energy of state 1 -153.9891387507029 +* S^2 of state 1 0.1333097546466512E-09 +* Energy of state 2 -153.9483936711970 +* S^2 of state 2 -0.5885789413223984E-10 +* Saved determinants 72207 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9613616 1.029223 + # Total weight 0.9613616 2.033798 + +.. >>>>> [ RES MEM : 1.831841 GB ] [ VIRT MEM : 8.668716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.281805 s ] [ CPU TIME: 4004.371037 s ] <<<<< .. + +* Number of generators 70404 + +.. >>>>> [ RES MEM : 1.831841 GB ] [ VIRT MEM : 8.668716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.282273 s ] [ CPU TIME: 4004.404942 s ] <<<<< .. + +* Number of selectors 70404 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -153.9891387507029 +* PT2 Energy denominator -153.9483936711970 + +.. >>>>> [ RES MEM : 1.849709 GB ] [ VIRT MEM : 8.685135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.351777 s ] [ CPU TIME: 4009.326660 s ] <<<<< .. + +* Number of generators 44040 + +.. >>>>> [ RES MEM : 1.849709 GB ] [ VIRT MEM : 8.685135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.352469 s ] [ CPU TIME: 4009.376179 s ] <<<<< .. + +* Number of selectors 44040 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 49494 +* Number of fragmented tasks 4263 +* Number of threads for PT2 72 +* Memory (Gb) 0.7991521388292313 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1483819926 0.188E-02 0.6741829507 0.0433754242 4.1017 + 7 -154.1482872224 0.616E-03 0.6719379623 0.0434112614 5.4826 + 11 -154.1486940681 0.389E-03 0.6737510452 0.0434975939 6.8528 + 15 -154.1487794248 0.289E-03 0.6745762568 0.0434993976 8.1766 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.424164 GB ] [ VIRT MEM : 9.144051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.310905 s ] [ CPU TIME: 4701.280441 s ] <<<<< .. + +* Number of generators 63800 + +.. >>>>> [ RES MEM : 2.424164 GB ] [ VIRT MEM : 9.144051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.311333 s ] [ CPU TIME: 4701.311792 s ] <<<<< .. + +* Number of selectors 63800 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 73787 +* Number of fragmented tasks 7677 +* Number of threads for PT2 72 +* Memory (Gb) 0.8002057820558548 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0964085126 0.783E-03 0.6351962104 0.0396254188 5.0580 + 4 -154.0961936310 0.655E-03 0.6357428245 0.0395345648 6.3156 + 6 -154.0954087006 0.629E-03 0.6310068446 0.0393940783 7.4545 + 10 -154.0950167566 0.533E-03 0.6287890762 0.0392969902 8.5086 + 13 -154.0952570669 0.436E-03 0.6299236353 0.0393481354 9.7456 + 15 -154.0954572565 0.403E-03 0.6309425733 0.0393896891 11.8677 + 20 -154.0954653106 0.318E-03 0.6308352429 0.0393950522 13.1686 + 23 -154.0954540599 0.272E-03 0.6310849887 0.0393798299 14.4501 + 27 -154.0956741586 0.282E-03 0.6327614213 0.0394072501 15.8436 +========== ================= =========== =============== =============== ================= + n_d = 102116 + Using pt2-matching weight in selection + # PT2 weight 0.9613616 1.029223 + # Total weight 0.9613616 2.033798 + +.. >>>>> [ RES MEM : 2.569984 GB ] [ VIRT MEM : 9.300098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.370526 s ] [ CPU TIME: 5907.674807 s ] <<<<< .. + +* Number of generators 70404 + +.. >>>>> [ RES MEM : 2.569984 GB ] [ VIRT MEM : 9.300098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.370982 s ] [ CPU TIME: 5907.707620 s ] <<<<< .. + +* Number of selectors 70404 +* Number of comb teeth 100 +* pt2_n_tasks_max 8 + Using pt2-matching weight in selection + # PT2 weight 0.8402717 1.177542 + # Total weight 0.8402717 2.326885 +* Correlation ratio 0.7182716397684241 + +Summary at N_det = 72207 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.98913875 -153.94839367 +# Excit. (au) 0.00000000 0.04074508 +# Excit. (eV) 0.00000000 1.10873052 +# PT2 -0.15951794 0.00026324 -0.14730964 0.00027342 +# rPT2 -0.15287171 0.00025227 -0.14172385 0.00026305 +# +# E+PT2 -154.14865669 0.00026324 -154.09570331 0.00027342 +# E+rPT2 -154.14201046 0.00025227 -154.09011752 0.00026305 +# Excit. (au) 0.00000000 0.00037228 0.05295338 0.00037954 +# Excit. (eV) 0.00000000 0.01013018 1.44093536 0.01032783 +# ============ ============================= ============================= + + N_det = 72207 + N_states = 2 + N_sop = 8728 + + * State 1 + < S^2 > = 1.333097546466512E-010 + E = -153.989138750703 + Variance = 0.673858627121212 + PT norm = 0.208508615576607 + PT2 = -0.159517936166363 + rPT2 = -0.152871709749369 + E+PT2 = -154.148656686869 +/- 2.632397886851749E-004 + E+rPT2 = -154.142010460452 +/- 2.522720487581809E-004 + + * State 2 + < S^2 > = -5.885789413223984E-011 + E = -153.948393671197 + Variance = 0.632909540945602 + PT norm = 0.198527473784594 + PT2 = -0.147309638024320 + rPT2 = -0.141723853418798 + E+PT2 = -154.095703309221 +/- 2.734150946521764E-004 + E+rPT2 = -154.090117524616 +/- 2.630475596618777E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.074507950585371E-002 1.10873051961542 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.295337764789709E-002 1.44093536267390 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.189293583643462E-002 1.41207925992717 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.841726127436 + Vee = 149.416092460568 + Vecp = 0.000000000000000E+000 + T = 153.986675309121 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.044538301321 + Vee = 148.837537540341 + Vecp = 0.000000000000000E+000 + T = 153.808787482738 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1966 -154.16504134 + -0.2449 -154.26736244 + -0.3597 -154.14618874 + -0.3776 -154.13603333 + -0.4015 -154.18239540 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1879 -154.11171847 0.05332288 1.45098997 + -0.3018 -154.04983734 0.21752509 5.91916161 + -0.3117 -154.08507919 0.06110955 1.66287621 + -0.3709 -154.10687272 0.02916061 0.79350096 + -0.4642 -154.11703065 0.06536475 1.77866614 + =========== =================== =================== =================== + +* Number of unique beta determinants 19199 +* Number of unique alpha determinants 19199 + +.. >>>>> [ RES MEM : 2.568680 GB ] [ VIRT MEM : 9.292740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.354508 s ] [ CPU TIME: 5977.882331 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 128512 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2272744476795197 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9010064919 0.042856 0.586E-01 -153.8205093943 0.066079 0.737E-01 + 2 -154.0329320189 0.001229 0.498E-02 -153.9828943366 0.001674 0.572E-02 + 3 -154.0366367121 0.000188 0.283E-03 -153.9871945479 0.000149 0.372E-03 + 4 -154.0369580944 0.000019 0.106E-04 -153.9875804475 0.000011 0.119E-04 + 5 -154.0369737635 0.000002 0.534E-06 -153.9876006037 0.000001 0.121E-05 + 6 -154.0369746577 0.000000 0.399E-07 -153.9876020514 0.000001 0.601E-07 + 7 -154.0369747145 0.000000 0.257E-08 -153.9876021339 0.000001 0.699E-07 + 8 -154.0369747186 0.000000 0.123E-09 -153.9876021230 0.000000 0.151E-07 + 9 -154.0369747189 0.000000 0.551E-11 -153.9876021294 0.000000 0.736E-09 + 10 -154.0369747189 0.000000 0.239E-12 -153.9876021305 0.000000 0.413E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.689743 GB ] [ VIRT MEM : 9.442764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.883433 s ] [ CPU TIME: 6588.483497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.626709 GB ] [ VIRT MEM : 9.356331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.892117 s ] [ CPU TIME: 6589.108354 s ] <<<<< .. + +* Energy of state 1 -154.0369747188973 +* S^2 of state 1 0.4513986379597340E-10 +* Energy of state 2 -153.9876021305203 +* S^2 of state 2 0.9317814963839902E-10 +* Saved determinants 128512 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8402717 1.177542 + # Total weight 0.8402717 2.329660 + +.. >>>>> [ RES MEM : 2.190926 GB ] [ VIRT MEM : 8.906830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.280389 s ] [ CPU TIME: 6653.625843 s ] <<<<< .. + +* Number of generators 126103 + +.. >>>>> [ RES MEM : 2.190926 GB ] [ VIRT MEM : 8.906830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.280976 s ] [ CPU TIME: 6653.670157 s ] <<<<< .. + +* Number of selectors 126103 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* PT2 Energy denominator -154.0369747188973 +* PT2 Energy denominator -153.9876021305203 + +.. >>>>> [ RES MEM : 2.186649 GB ] [ VIRT MEM : 8.903080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.380973 s ] [ CPU TIME: 6660.851207 s ] <<<<< .. + +* Number of generators 84247 + +.. >>>>> [ RES MEM : 2.186649 GB ] [ VIRT MEM : 8.903080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.381461 s ] [ CPU TIME: 6660.886857 s ] <<<<< .. + +* Number of selectors 84247 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 99409 +* Number of fragmented tasks 6174 +* Number of threads for PT2 72 +* Memory (Gb) 1.417245848812163 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1527128922 0.261E-02 0.5285204653 0.0288984796 5.2585 + 4 -154.1526049688 0.179E-02 0.5291637116 0.0288215711 6.2755 + 5 -154.1523843800 0.142E-02 0.5286373432 0.0287464514 7.2954 + 8 -154.1522126711 0.904E-03 0.5286900621 0.0286630282 9.0734 + 10 -154.1528313416 0.729E-03 0.5331647687 0.0287597078 10.1864 + 12 -154.1526816012 0.598E-03 0.5324982909 0.0287276799 11.2725 + 14 -154.1526196245 0.519E-03 0.5311381653 0.0287511844 12.5254 + 19 -154.1523584346 0.417E-03 0.5299266016 0.0286913499 14.7596 + 24 -154.1523034913 0.308E-03 0.5292879352 0.0286914442 15.9541 + 27 -154.1520758859 0.310E-03 0.5273690999 0.0286708314 17.1424 + 30 -154.1519537958 0.304E-03 0.5260794411 0.0286684343 18.6154 + 32 -154.1519396583 0.295E-03 0.5261512752 0.0286591025 20.5604 + 39 -154.1521229622 0.276E-03 0.5270710442 0.0286971247 23.1353 + 47 -154.1519593049 0.218E-03 0.5263378369 0.0286614292 24.7594 + 51 -154.1520151037 0.209E-03 0.5267722989 0.0286677124 25.8066 + 54 -154.1520331016 0.192E-03 0.5270213294 0.0286676039 27.1974 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.679989 GB ] [ VIRT MEM : 9.141754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.056291 s ] [ CPU TIME: 8607.006679 s ] <<<<< .. + +* Number of generators 115796 + +.. >>>>> [ RES MEM : 2.679989 GB ] [ VIRT MEM : 9.141754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.056871 s ] [ CPU TIME: 8607.047805 s ] <<<<< .. + +* Number of selectors 115796 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 142294 +* Number of fragmented tasks 10621 +* Number of threads for PT2 72 +* Memory (Gb) 1.418920684307814 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.0977168862 0.858E-03 0.5060458484 0.0273350953 8.4232 + 5 -154.0985894283 0.117E-02 0.5106165957 0.0275232659 10.2215 + 6 -154.0979284702 0.996E-03 0.5079736694 0.0273547951 11.3514 + 8 -154.0980207467 0.801E-03 0.5088767863 0.0273643665 13.4434 + 11 -154.0979944544 0.519E-03 0.5092504446 0.0273422911 14.6734 + 12 -154.0978975761 0.488E-03 0.5082577174 0.0273401933 15.9064 + 15 -154.0981728715 0.389E-03 0.5099646767 0.0273838119 17.0955 + 17 -154.0982043449 0.343E-03 0.5101664977 0.0273922306 18.4934 + 20 -154.0983944374 0.298E-03 0.5110270696 0.0274379824 20.4884 + 21 -154.0983952391 0.284E-03 0.5107783633 0.0274483418 21.8050 + 25 -154.0985441159 0.252E-03 0.5121346418 0.0274568728 24.0024 + 28 -154.0985191447 0.281E-03 0.5118719029 0.0274594599 26.1251 + 29 -154.0986030366 0.284E-03 0.5126061995 0.0274667044 27.6204 + 32 -154.0986024091 0.270E-03 0.5125498979 0.0274673899 28.6314 + 34 -154.0987683767 0.236E-03 0.5130040581 0.0275149153 29.9214 + 40 -154.0986718530 0.219E-03 0.5123392193 0.0274972693 32.0094 + 42 -154.0986001488 0.216E-03 0.5117597657 0.0274908872 35.8398 + 47 -154.0986070589 0.177E-03 0.5114708794 0.0274999914 36.9673 +========== ================= =========== =============== =============== ================= + n_d = 181743 + Using pt2-matching weight in selection + # PT2 weight 0.8402717 1.177542 + # Total weight 0.8402717 2.329660 + +.. >>>>> [ RES MEM : 3.051701 GB ] [ VIRT MEM : 9.451366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.702524 s ] [ CPU TIME: 11268.831566 s ] <<<<< .. + +* Number of generators 126103 + +.. >>>>> [ RES MEM : 3.051701 GB ] [ VIRT MEM : 9.451366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.703099 s ] [ CPU TIME: 11268.873277 s ] <<<<< .. + +* Number of selectors 126103 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 + Using pt2-matching weight in selection + # PT2 weight 1.363504 0.7334044 + # Total weight 1.363504 1.450974 +* Correlation ratio 0.7965089760541192 + +Summary at N_det = 128512 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03697472 -153.98760213 +# Excit. (au) 0.00000000 0.04937259 +# Excit. (eV) 0.00000000 1.34349709 +# PT2 -0.11499776 0.00017827 -0.11102739 0.00017474 +# rPT2 -0.11179367 0.00017330 -0.10805501 0.00017006 +# +# E+PT2 -154.15197248 0.00017827 -154.09862952 0.00017474 +# E+rPT2 -154.14876839 0.00017330 -154.09565714 0.00017006 +# Excit. (au) 0.00000000 0.00025211 0.05334296 0.00024963 +# Excit. (eV) 0.00000000 0.00686033 1.45153632 0.00679266 +# ============ ============================= ============================= + + N_det = 128512 + N_states = 2 + N_sop = 14947 + + * State 1 + < S^2 > = 4.513986379597340E-011 + E = -154.036974718897 + Variance = 0.526595249479972 + PT norm = 0.169294849435083 + PT2 = -0.114997759969742 + rPT2 = -0.111793669984840 + E+PT2 = -154.151972478867 +/- 1.782704517641975E-004 + E+rPT2 = -154.148768388882 +/- 1.733034457177157E-004 + + * State 2 + < S^2 > = 9.317814963839902E-011 + E = -153.987602130520 + Variance = 0.511510807204727 + PT norm = 0.165855409396254 + PT2 = -0.111027392809835 + rPT2 = -0.108055013675515 + E+PT2 = -154.098629523330 +/- 1.747358008702816E-004 + E+rPT2 = -154.095657144196 +/- 1.700578467602087E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.937258837694003E-002 1.34349708553295 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.334295553684712E-002 1.45153632113280 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.311124468627781E-002 1.44523114527187 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.867074057108 + Vee = 149.356349970768 + Vecp = 0.000000000000000E+000 + T = 154.023929760398 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.092530294008 + Vee = 148.809412927817 + Vecp = 0.000000000000000E+000 + T = 153.845695628626 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1529 -154.16716006 + -0.1966 -154.16625252 + -0.2449 -154.21984307 + -0.3597 -154.15882818 + -0.3776 -154.15008604 + -0.4015 -154.18169588 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1417 -154.11343571 0.05372435 1.46191449 + -0.1879 -154.11255561 0.05369691 1.46116798 + -0.3018 -154.06875137 0.15109169 4.11141600 + -0.3117 -154.09207397 0.06675421 1.81647525 + -0.3709 -154.10591713 0.04416891 1.20189778 + -0.4642 -154.11318201 0.06851387 1.86435796 + =========== =================== =================== =================== + +* Number of unique beta determinants 31295 +* Number of unique alpha determinants 31295 + +.. >>>>> [ RES MEM : 3.134262 GB ] [ VIRT MEM : 9.536877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.000647 s ] [ CPU TIME: 11433.362509 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 228590 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3957316875457764 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9008243751 0.062228 0.885E-01 -153.6269508605 0.917887 0.863E+02 + 2 -154.0585701182 0.001301 0.281E-02 -153.8357210906 0.265682 0.170E+00 + 3 -154.0632112249 0.000176 0.365E-03 -154.0074381322 0.148338 0.237E-01 + 4 -154.0636057399 0.000018 0.860E-04 -154.0146821772 0.094551 0.625E-02 + 5 -154.0637028837 0.000005 0.172E-04 -154.0130775830 0.027724 0.265E-02 + 6 -154.0637251168 0.000001 0.971E-06 -154.0138971688 0.000986 0.359E-03 + 7 -154.0637266336 0.000000 0.597E-07 -154.0143612038 0.000078 0.366E-04 + 8 -154.0637267419 0.000000 0.420E-08 -154.0144211889 0.000007 0.358E-05 + 9 -154.0637267498 0.000000 0.227E-09 -154.0144273480 0.000001 0.255E-06 + 10 -154.0637267503 0.000000 0.134E-10 -154.0144277905 0.000000 0.149E-07 + 11 -154.0637267503 0.000000 0.519E-12 -154.0144278182 0.000000 0.101E-08 + 12 -154.0637267503 0.000000 0.245E-13 -154.0144278200 0.000000 0.785E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.351349 GB ] [ VIRT MEM : 9.772987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.355581 s ] [ CPU TIME: 13149.962580 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.218575 GB ] [ VIRT MEM : 9.619171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.384136 s ] [ CPU TIME: 13152.014160 s ] <<<<< .. + +* Energy of state 1 -154.0637267502788 +* S^2 of state 1 0.2330543280809551E-09 +* Energy of state 2 -154.0144278200084 +* S^2 of state 2 0.2226174063065987E-09 +* Saved determinants 228590 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.363504 0.7334044 + # Total weight 1.363504 1.449060 + +.. >>>>> [ RES MEM : 3.077068 GB ] [ VIRT MEM : 9.472839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.431521 s ] [ CPU TIME: 13233.828480 s ] <<<<< .. + +* Number of generators 225293 + +.. >>>>> [ RES MEM : 3.077068 GB ] [ VIRT MEM : 9.472839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.432328 s ] [ CPU TIME: 13233.886404 s ] <<<<< .. + +* Number of selectors 225293 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 +* PT2 Energy denominator -154.0637267502788 +* PT2 Energy denominator -154.0144278200084 + +.. >>>>> [ RES MEM : 3.147232 GB ] [ VIRT MEM : 9.549404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.632821 s ] [ CPU TIME: 13248.074642 s ] <<<<< .. + +* Number of generators 148003 + +.. >>>>> [ RES MEM : 3.147232 GB ] [ VIRT MEM : 9.549404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.633474 s ] [ CPU TIME: 13248.121599 s ] <<<<< .. + +* Number of selectors 148003 +* Number of comb teeth 100 +* pt2_n_tasks_max 15 +* Number of tasks 169945 +* Number of fragmented tasks 7797 +* Number of threads for PT2 72 +* Memory (Gb) 2.515438414402306 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1548349586 0.133E-02 0.4471157517 0.0207627152 8.4231 + 4 -154.1554222016 0.116E-02 0.4479043781 0.0209963653 11.3221 + 6 -154.1559425934 0.825E-03 0.4525084154 0.0210477100 12.6788 + 8 -154.1563201471 0.714E-03 0.4556893434 0.0210882423 13.8929 + 9 -154.1563013224 0.558E-03 0.4565912290 0.0210533435 15.6988 + 11 -154.1565498358 0.447E-03 0.4572253429 0.0211265155 18.4593 + 15 -154.1564727364 0.379E-03 0.4574225514 0.0210951662 19.6788 + 19 -154.1564051217 0.304E-03 0.4577336146 0.0210638539 21.4079 + 20 -154.1562560570 0.325E-03 0.4569224305 0.0210369685 23.0188 + 24 -154.1564181021 0.315E-03 0.4577980783 0.0210714360 24.4141 + 27 -154.1561880582 0.278E-03 0.4557477077 0.0210507336 26.0651 + 29 -154.1562341731 0.264E-03 0.4556455575 0.0210692646 27.9908 + 32 -154.1561797483 0.265E-03 0.4552969490 0.0210576613 29.2518 + 34 -154.1562259977 0.243E-03 0.4553706848 0.0210689702 31.0278 + 39 -154.1560957282 0.237E-03 0.4539457265 0.0210662294 32.6208 + 41 -154.1560483692 0.221E-03 0.4536231686 0.0210588792 33.8288 + 43 -154.1560780340 0.212E-03 0.4538196281 0.0210631248 35.3748 + 48 -154.1560255736 0.176E-03 0.4536327217 0.0210502857 36.9073 + 50 -154.1559597639 0.172E-03 0.4532965847 0.0210399949 38.2769 + 54 -154.1559769812 0.179E-03 0.4534305760 0.0210406103 39.4040 + 58 -154.1560341430 0.175E-03 0.4537484611 0.0210517569 42.4017 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.491241 GB ] [ VIRT MEM : 9.935863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.742107 s ] [ CPU TIME: 16290.416126 s ] <<<<< .. + +* Number of generators 205392 + +.. >>>>> [ RES MEM : 3.491241 GB ] [ VIRT MEM : 9.935863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.742881 s ] [ CPU TIME: 16290.471648 s ] <<<<< .. + +* Number of selectors 205392 +* Number of comb teeth 100 +* pt2_n_tasks_max 21 +* Number of tasks 256742 +* Number of fragmented tasks 13371 +* Number of threads for PT2 72 +* Memory (Gb) 2.518505863249302 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1015491007 0.143E-02 0.4335236537 0.0196633945 12.5791 + 4 -154.1021305979 0.958E-03 0.4366291808 0.0197757495 14.9723 + 5 -154.1018747375 0.774E-03 0.4348908760 0.0197053380 17.2764 + 6 -154.1020705442 0.527E-03 0.4368971404 0.0196998804 18.6942 + 7 -154.1020424440 0.442E-03 0.4370344511 0.0196725690 20.6204 + 8 -154.1017791655 0.438E-03 0.4356515742 0.0196108283 22.5312 + 11 -154.1015940149 0.413E-03 0.4334207520 0.0196024014 24.1891 + 12 -154.1017713520 0.418E-03 0.4345166219 0.0196351528 25.6413 + 13 -154.1019195879 0.415E-03 0.4351831126 0.0196699556 28.3326 + 15 -154.1020832131 0.374E-03 0.4361023526 0.0196900122 29.7831 + 18 -154.1019921989 0.339E-03 0.4350604334 0.0196922034 31.1061 + 19 -154.1018902173 0.336E-03 0.4342129765 0.0196799919 33.8714 + 20 -154.1018901290 0.308E-03 0.4344295568 0.0196722226 39.3911 + 27 -154.1018217824 0.305E-03 0.4340934328 0.0196596917 40.6824 + 29 -154.1019295132 0.301E-03 0.4346555000 0.0196780332 42.8981 + 30 -154.1019245107 0.291E-03 0.4347677889 0.0196731853 44.7231 + 32 -154.1019790787 0.274E-03 0.4352022336 0.0196852721 47.2501 + 33 -154.1019698755 0.266E-03 0.4350926903 0.0196839776 49.0561 + 36 -154.1020273543 0.251E-03 0.4355047306 0.0196901690 50.3491 + 39 -154.1023210924 0.254E-03 0.4371361366 0.0197527152 51.6861 + 40 -154.1023154647 0.247E-03 0.4370866123 0.0197542258 54.6302 + 43 -154.1022239409 0.243E-03 0.4365349807 0.0197339535 56.7528 + 47 -154.1021756939 0.227E-03 0.4363099833 0.0197240779 58.3371 + 50 -154.1021844179 0.221E-03 0.4364930609 0.0197218333 61.5066 + 51 -154.1022287430 0.197E-03 0.4367549306 0.0197305065 63.5421 + 55 -154.1022234155 0.190E-03 0.4368189480 0.0197233202 66.9771 + 61 -154.1021417681 0.178E-03 0.4360933073 0.0197115823 68.2665 + 69 -154.1021735795 0.163E-03 0.4362749400 0.0197188044 71.0481 + 74 -154.1022286043 0.162E-03 0.4365415652 0.0197304849 73.8791 + 78 -154.1023065759 0.155E-03 0.4368948246 0.0197455559 74.9617 + 80 -154.1023065086 0.151E-03 0.4368382802 0.0197464150 77.2165 + 84 -154.1023313635 0.144E-03 0.4368164003 0.0197601067 78.4011 +========== ================= =========== =============== =============== ================= + n_d = 323275 + Using pt2-matching weight in selection + # PT2 weight 1.363504 0.7334044 + # Total weight 1.363504 1.449060 + +.. >>>>> [ RES MEM : 3.632755 GB ] [ VIRT MEM : 10.042278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.264019 s ] [ CPU TIME: 21928.113158 s ] <<<<< .. + +* Number of generators 225293 + +.. >>>>> [ RES MEM : 3.632755 GB ] [ VIRT MEM : 10.042278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.264846 s ] [ CPU TIME: 21928.172396 s ] <<<<< .. + +* Number of selectors 225293 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 + Using pt2-matching weight in selection + # PT2 weight 1.370170 0.7298366 + # Total weight 1.370170 1.442011 +* Correlation ratio 0.8370111530925017 + +Summary at N_det = 228590 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.06372675 -154.01442782 +# Excit. (au) 0.00000000 0.04929893 +# Excit. (eV) 0.00000000 1.34149275 +# PT2 -0.09232334 0.00016487 -0.08790354 0.00014421 +# rPT2 -0.09041909 0.00016147 -0.08620022 0.00014142 +# +# E+PT2 -154.15605009 0.00016487 -154.10233136 0.00014421 +# E+rPT2 -154.15414585 0.00016147 -154.10062804 0.00014142 +# Excit. (au) 0.00000000 0.00023316 0.05371873 0.00021904 +# Excit. (eV) 0.00000000 0.00634455 1.46176157 0.00596038 +# ============ ============================= ============================= + + N_det = 228590 + N_states = 2 + N_sop = 25679 + + * State 1 + < S^2 > = 2.330543280809551E-010 + E = -154.063726750279 + Variance = 0.453707844408055 + PT norm = 0.145121348645857 + PT2 = -9.232333964291065E-002 + rPT2 = -9.041909489324415E-002 + E+PT2 = -154.156050089922 +/- 1.648674116530403E-004 + E+rPT2 = -154.154145845172 +/- 1.614668858028523E-004 + + * State 2 + < S^2 > = 2.226174063065987E-010 + E = -154.014427820008 + Variance = 0.436816400293816 + PT norm = 0.140570646484675 + PT2 = -8.790354353432379E-002 + rPT2 = -8.620021803247983E-002 + E+PT2 = -154.102331363543 +/- 1.442121021727204E-004 + E+rPT2 = -154.100628038041 +/- 1.414176738547152E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.929893027039611E-002 1.34149274557993 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.371872637898296E-002 1.46176157056440 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.351780713115772E-002 1.45629427721895 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.871426920531 + Vee = 149.317747073852 + Vecp = 0.000000000000000E+000 + T = 154.040133489355 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.182150396017 + Vee = 148.835252316757 + Vecp = 0.000000000000000E+000 + T = 153.882650652207 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1118 -154.17689365 + -0.1529 -154.17083519 + -0.1966 -154.16888074 + -0.2449 -154.20459472 + -0.3597 -154.16460410 + -0.3776 -154.15723327 + -0.4015 -154.18103000 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1081 -154.12023436 0.05665929 1.54177853 + -0.1417 -154.11643260 0.05440258 1.48037031 + -0.1879 -154.11458131 0.05429943 1.47756342 + -0.3018 -154.08055093 0.12404379 3.37540473 + -0.3117 -154.09734139 0.06726271 1.83031231 + -0.3709 -154.10710857 0.05012470 1.36396307 + -0.4642 -154.11243034 0.06859966 1.86669264 + =========== =================== =================== =================== + +* Number of unique beta determinants 55212 +* Number of unique alpha determinants 55212 + +.. >>>>> [ RES MEM : 3.402069 GB ] [ VIRT MEM : 9.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.792692 s ] [ CPU TIME: 22323.604428 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 448880 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7585355527698994 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9750684112 0.039025 0.412E-01 -153.8884312994 0.058831 0.671E-01 + 2 -154.0764472651 0.000880 0.212E-02 -154.0183641791 0.001519 0.412E-02 + 3 -154.0790181834 0.000098 0.635E-03 -154.0234422702 0.000140 0.685E-03 + 4 -154.0795815393 0.000016 0.142E-03 -154.0241408760 0.000027 0.797E-04 + 5 -154.0799839412 0.000037 0.523E-04 -154.0242998945 0.000014 0.147E-04 + 6 -154.0801338289 0.000006 0.985E-05 -154.0243213622 0.000010 0.101E-05 + 7 -154.0801549848 0.000002 0.142E-05 -154.0243226908 0.000004 0.270E-06 + 8 -154.0801578479 0.000000 0.197E-06 -154.0243227168 0.000000 0.774E-07 + 9 -154.0801581837 0.000000 0.163E-07 -154.0243227783 0.000000 0.568E-08 + 10 -154.0801582131 0.000000 0.170E-08 -154.0243227866 0.000000 0.441E-09 + 11 -154.0801582155 0.000000 0.104E-09 -154.0243227874 0.000000 0.700E-10 + 12 -154.0801582157 0.000000 0.835E-11 -154.0243227876 0.000000 0.892E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.826183 GB ] [ VIRT MEM : 10.211594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.573026 s ] [ CPU TIME: 26354.784418 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.364799 GB ] [ VIRT MEM : 9.709629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.634558 s ] [ CPU TIME: 26359.204472 s ] <<<<< .. + +* Energy of state 1 -154.0801582157271 +* S^2 of state 1 0.8556703892071047E-10 +* Energy of state 2 -154.0243227875612 +* S^2 of state 2 0.3220901379092961E-10 +* Saved determinants 448880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.370170 0.7298366 + # Total weight 1.370170 1.394170 + +.. >>>>> [ RES MEM : 3.340942 GB ] [ VIRT MEM : 9.682022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.318294 s ] [ CPU TIME: 26485.631966 s ] <<<<< .. + +* Number of generators 442641 + +.. >>>>> [ RES MEM : 3.340942 GB ] [ VIRT MEM : 9.682022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.319589 s ] [ CPU TIME: 26485.725600 s ] <<<<< .. + +* Number of selectors 442641 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.0801582157271 +* PT2 Energy denominator -154.0243227875612 + +.. >>>>> [ RES MEM : 3.487518 GB ] [ VIRT MEM : 9.831051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.665941 s ] [ CPU TIME: 26510.600421 s ] <<<<< .. + +* Number of generators 315274 + +.. >>>>> [ RES MEM : 3.487518 GB ] [ VIRT MEM : 9.831051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.666942 s ] [ CPU TIME: 26510.673084 s ] <<<<< .. + +* Number of selectors 315274 +* Number of comb teeth 100 +* pt2_n_tasks_max 32 +* Number of tasks 368843 +* Number of fragmented tasks 9484 +* Number of threads for PT2 72 +* Memory (Gb) 4.934238247498870 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1619965403 0.329E-02 0.4157021297 0.0178355978 17.3812 + 4 -154.1631440093 0.256E-02 0.4246829987 0.0179866863 20.5381 + 6 -154.1637639424 0.172E-02 0.4292126404 0.0180481151 25.1412 + 8 -154.1636463836 0.121E-02 0.4269190450 0.0180831044 28.7608 + 10 -154.1637219410 0.909E-03 0.4265380944 0.0181203498 30.3651 + 12 -154.1637461413 0.747E-03 0.4266384737 0.0181236919 33.8808 + 14 -154.1639705914 0.667E-03 0.4274495832 0.0181771306 35.8651 + 15 -154.1639842172 0.648E-03 0.4277121408 0.0181708224 37.0524 + 17 -154.1641387415 0.606E-03 0.4283073219 0.0182086838 39.6992 + 18 -154.1642283966 0.554E-03 0.4287403693 0.0182299088 41.0634 + 20 -154.1641380507 0.531E-03 0.4293841370 0.0181822963 42.7524 + 26 -154.1636856816 0.506E-03 0.4273352279 0.0180797235 44.7391 + 27 -154.1636335489 0.489E-03 0.4270287960 0.0180700164 49.7502 + 29 -154.1637806327 0.467E-03 0.4278607834 0.0180962411 53.1532 + 31 -154.1636578339 0.441E-03 0.4267576590 0.0180844630 54.6952 + 34 -154.1635935097 0.414E-03 0.4267087114 0.0180655495 57.0051 + 35 -154.1637045588 0.418E-03 0.4273630112 0.0180837653 59.9032 + 40 -154.1639074323 0.369E-03 0.4286754978 0.0181160005 62.7076 + 42 -154.1637845648 0.362E-03 0.4280682296 0.0180893269 64.7905 + 44 -154.1637455531 0.330E-03 0.4278049831 0.0180826493 66.1821 + 47 -154.1635982215 0.296E-03 0.4267113096 0.0180621515 68.6591 + 51 -154.1635615853 0.272E-03 0.4261059593 0.0180705404 71.1901 + 54 -154.1635759416 0.272E-03 0.4261642894 0.0180733078 74.8051 + 60 -154.1636182131 0.245E-03 0.4263057417 0.0180845765 77.3191 + 63 -154.1635921427 0.236E-03 0.4262915129 0.0180759335 79.1546 + 73 -154.1635610144 0.190E-03 0.4262094223 0.0180672332 80.4115 + 74 -154.1635579004 0.187E-03 0.4261302747 0.0180686914 82.1422 + 75 -154.1635352944 0.186E-03 0.4258951894 0.0180676148 83.1721 + 76 -154.1635117459 0.182E-03 0.4256640288 0.0180670307 84.8991 + 80 -154.1635027822 0.173E-03 0.4257126515 0.0180620043 87.4381 + 86 -154.1634770068 0.166E-03 0.4256993002 0.0180533393 91.0794 + 87 -154.1634793145 0.154E-03 0.4256653812 0.0180540268 92.2231 + 95 -154.1634886177 0.142E-03 0.4257612571 0.0180548829 94.3923 + 96 -154.1634915710 0.141E-03 0.4258102070 0.0180542599 96.4814 + 97 -154.1635004390 0.140E-03 0.4259530890 0.0180531891 97.5820 + 103 -154.1635306285 0.133E-03 0.4259675365 0.0180638627 98.9547 + 105 -154.1635119059 0.131E-03 0.4257933532 0.0180622677 101.4939 + 113 -154.1634739562 0.124E-03 0.4254033565 0.0180618561 102.6174 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.813007 GB ] [ VIRT MEM : 10.344337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.871101 s ] [ CPU TIME: 33883.729474 s ] <<<<< .. + +* Number of generators 358464 + +.. >>>>> [ RES MEM : 3.813007 GB ] [ VIRT MEM : 10.344337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.872197 s ] [ CPU TIME: 33883.808693 s ] <<<<< .. + +* Number of selectors 358464 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 451279 +* Number of fragmented tasks 14543 +* Number of threads for PT2 72 +* Memory (Gb) 4.936526958942413 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1039921326 0.141E-03 0.4107707306 0.0169802562 21.9193 + 4 -154.1035282156 0.583E-03 0.4067762588 0.0169825260 25.8749 + 5 -154.1032171385 0.552E-03 0.4054985201 0.0168913786 30.2103 + 7 -154.1040199366 0.655E-03 0.4110452768 0.0170322687 31.4514 + 8 -154.1042452066 0.603E-03 0.4116703504 0.0171010011 35.1478 +========== ================= =========== =============== =============== ================= + n_d = 634812 + Using pt2-matching weight in selection + # PT2 weight 1.370170 0.7298366 + # Total weight 1.370170 1.394170 + +.. >>>>> [ RES MEM : 3.468861 GB ] [ VIRT MEM : 9.876438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.196252 s ] [ CPU TIME: 36463.258176 s ] <<<<< .. + +* Number of generators 442641 + +.. >>>>> [ RES MEM : 3.468861 GB ] [ VIRT MEM : 9.876438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.197665 s ] [ CPU TIME: 36463.360270 s ] <<<<< .. + +* Number of selectors 442641 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 1.277407 0.7828359 + # Total weight 1.277407 1.495412 +* Correlation ratio 0.8545384207308377 + +Summary at N_det = 448880 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.08015822 -154.02432279 +# Excit. (au) 0.00000000 0.05583543 +# Excit. (eV) 0.00000000 1.51935998 +# PT2 -0.08331574 0.00012446 -0.07992242 0.00060291 +# rPT2 -0.08183760 0.00012226 -0.07857865 0.00059277 +# +# E+PT2 -154.16347396 0.00012446 -154.10424521 0.00060291 +# E+rPT2 -154.16199582 0.00012226 -154.10290143 0.00059277 +# Excit. (au) 0.00000000 0.00017602 0.05922875 0.00061562 +# Excit. (eV) 0.00000000 0.00478969 1.61169700 0.01675194 +# ============ ============================= ============================= + + N_det = 448880 + N_states = 2 + N_sop = 47285 + + * State 1 + < S^2 > = 8.556703892071047E-011 + E = -154.080158215727 + Variance = 0.425403356454736 + PT norm = 0.134394405187899 + PT2 = -8.331574050678139E-002 + rPT2 = -8.183760152079474E-002 + E+PT2 = -154.163473956234 +/- 1.244632479647469E-004 + E+rPT2 = -154.161995817248 +/- 1.222550940430490E-004 + + * State 2 + < S^2 > = 3.220901379092961E-011 + E = -154.024322787561 + Variance = 0.411670350415258 + PT norm = 0.130770796000145 + PT2 = -7.992241908114472E-002 + rPT2 = -7.857864557774313E-002 + E+PT2 = -154.104245206642 +/- 6.029092094397486E-004 + E+rPT2 = -154.102901433139 +/- 5.927722112117625E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.583542816592058E-002 1.51935998246013 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.922874959155724E-002 1.61169699770457 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.909438410895973E-002 1.60804072526271 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.873454127602 + Vee = 149.291370922687 + Vecp = 0.000000000000000E+000 + T = 154.052105382142 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.270041501042 + Vee = 148.891310061054 + Vecp = 0.000000000000000E+000 + T = 153.904589045382 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0904 -154.23685725 + -0.1118 -154.19333376 + -0.1529 -154.17920360 + -0.1966 -154.17483632 + -0.2449 -154.20172242 + -0.3597 -154.16993951 + -0.3776 -154.16327449 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0862 -154.12634021 0.11051704 3.00732311 + -0.1081 -154.12171108 0.07162267 1.94895294 + -0.1417 -154.11800177 0.06120183 1.66538732 + -0.1879 -154.11593952 0.05889681 1.60266433 + -0.3018 -154.08708992 0.11463250 3.11931052 + -0.3117 -154.10058944 0.06935008 1.88711249 + -0.3709 -154.10827852 0.05499597 1.49651708 + =========== =================== =================== =================== + +* Number of unique beta determinants 106809 +* Number of unique alpha determinants 106809 + +.. >>>>> [ RES MEM : 3.608379 GB ] [ VIRT MEM : 9.971191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.488283 s ] [ CPU TIME: 37475.879532 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 974761 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.608386240899563 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9783777491 0.043870 0.455E-01 -153.9358091193 0.043549 0.403E-01 + 2 -154.0871667478 0.001019 0.244E-02 -154.0266676456 0.000977 0.147E-02 + 3 -154.0907176585 0.000120 0.781E-03 -154.0291375389 0.000074 0.212E-03 + 4 -154.0917578551 0.000048 0.476E-03 -154.0293522175 0.000009 0.450E-04 + 5 -154.0935113844 0.000338 0.487E-03 -154.0294077137 0.000003 0.152E-04 + 6 -154.0947895656 0.000125 0.150E-03 -154.0294287768 0.000002 0.230E-05 + 7 -154.0950683765 0.000013 0.193E-04 -154.0294340157 0.000001 0.240E-06 + 8 -154.0951136214 0.000004 0.430E-05 -154.0294344447 0.000000 0.444E-07 + 9 -154.0951212701 0.000001 0.604E-06 -154.0294344676 0.000000 0.181E-07 + 10 -154.0951222467 0.000000 0.811E-07 -154.0294344667 0.000000 0.266E-08 + 11 -154.0951223748 0.000000 0.699E-08 -154.0294344698 0.000000 0.345E-09 + 12 -154.0951223878 0.000000 0.599E-09 -154.0294344703 0.000000 0.486E-10 + 13 -154.0951223890 0.000000 0.794E-10 -154.0294344705 0.000000 0.129E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.628723 GB ] [ VIRT MEM : 11.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.187474 s ] [ CPU TIME: 49394.261760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.583099 GB ] [ VIRT MEM : 9.915668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.319878 s ] [ CPU TIME: 49400.741220 s ] <<<<< .. + +* Energy of state 1 -154.0951223890276 +* S^2 of state 1 0.3730617365115291E-09 +* Energy of state 2 -154.0294344704509 +* S^2 of state 2 0.8476186012546645E-10 +* Saved determinants 974761 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.277407 0.7828359 + # Total weight 1.277407 1.245874 + +.. >>>>> [ RES MEM : 3.418274 GB ] [ VIRT MEM : 9.748112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734.653691 s ] [ CPU TIME: 49629.358384 s ] <<<<< .. + +* Number of generators 956938 + +.. >>>>> [ RES MEM : 3.418274 GB ] [ VIRT MEM : 9.748112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734.656111 s ] [ CPU TIME: 49629.532732 s ] <<<<< .. + +* Number of selectors 956938 +* Number of comb teeth 100 +* pt2_n_tasks_max 96 +* PT2 Energy denominator -154.0951223890276 +* PT2 Energy denominator -154.0294344704509 + +.. >>>>> [ RES MEM : 3.750324 GB ] [ VIRT MEM : 10.085423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735.445420 s ] [ CPU TIME: 49680.376183 s ] <<<<< .. + +* Number of generators 721232 + +.. >>>>> [ RES MEM : 3.750324 GB ] [ VIRT MEM : 10.085423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735.447282 s ] [ CPU TIME: 49680.511804 s ] <<<<< .. + +* Number of selectors 721232 +* Number of comb teeth 100 +* pt2_n_tasks_max 73 +* Number of tasks 872378 +* Number of fragmented tasks 14238 +* Number of threads for PT2 72 +* Memory (Gb) 9.410765270292758 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1758818560 0.110E-02 0.4224563669 0.0170789489 40.4813 + 4 -154.1758853262 0.829E-03 0.4208943006 0.0171397176 45.9533 + 5 -154.1761334952 0.681E-03 0.4235337399 0.0171516794 48.9390 + 6 -154.1762815262 0.570E-03 0.4249370691 0.0171525580 53.5253 + 7 -154.1756610663 0.698E-03 0.4205803722 0.0170745337 61.0914 + 8 -154.1759372331 0.665E-03 0.4215409735 0.0171446935 62.6163 + 9 -154.1761143186 0.582E-03 0.4216564207 0.0172052984 66.0524 + 10 -154.1764637565 0.631E-03 0.4236807169 0.0172730369 67.6293 + 11 -154.1761886601 0.635E-03 0.4212294925 0.0172516917 71.3614 + 12 -154.1759275436 0.637E-03 0.4197787407 0.0171967508 73.2693 + 13 -154.1759763004 0.610E-03 0.4202799566 0.0171910550 75.6733 + 14 -154.1758928861 0.571E-03 0.4198305140 0.0171734707 78.6443 + 15 -154.1757091506 0.550E-03 0.4185439018 0.0171446379 84.6783 + 18 -154.1757441632 0.475E-03 0.4182302514 0.0171664060 87.1533 + 19 -154.1757822672 0.425E-03 0.4183426552 0.0171772420 91.9903 + 20 -154.1757688682 0.404E-03 0.4185239219 0.0171712071 94.8050 + 22 -154.1758598137 0.370E-03 0.4192340209 0.0171820542 98.8317 + 24 -154.1758058144 0.340E-03 0.4186823124 0.0171818779 103.4559 + 27 -154.1758836722 0.316E-03 0.4191592635 0.0171932498 106.3023 + 28 -154.1757544394 0.320E-03 0.4184907140 0.0171667596 113.4833 + 29 -154.1758445497 0.322E-03 0.4186678524 0.0171930086 118.6143 + 30 -154.1757617306 0.322E-03 0.4180906601 0.0171801925 121.9773 + 32 -154.1755738796 0.319E-03 0.4172246101 0.0171369302 123.0753 + 33 -154.1755383877 0.311E-03 0.4171023707 0.0171288406 126.5474 + 34 -154.1754236734 0.323E-03 0.4162652618 0.0171137306 129.8205 + 37 -154.1752213811 0.307E-03 0.4149698479 0.0170806627 131.8803 + 38 -154.1752811690 0.305E-03 0.4154586695 0.0170875553 135.4344 + 41 -154.1752395949 0.301E-03 0.4153590475 0.0170747851 144.1520 + 42 -154.1752986421 0.318E-03 0.4157471808 0.0170821631 145.5773 + 45 -154.1752387544 0.315E-03 0.4153705989 0.0170712627 157.5693 + 52 -154.1751767356 0.275E-03 0.4152419665 0.0170531710 159.3713 + 53 -154.1751884906 0.270E-03 0.4155043410 0.0170492740 160.9533 + 54 -154.1752345593 0.269E-03 0.4157439652 0.0170584468 164.2804 + 55 -154.1752362117 0.264E-03 0.4157278565 0.0170594292 166.5295 + 58 -154.1752888953 0.257E-03 0.4160784117 0.0170669896 167.5723 + 61 -154.1752196935 0.248E-03 0.4156775459 0.0170542916 171.8653 + 63 -154.1751546982 0.246E-03 0.4152241760 0.0170448652 174.1683 + 65 -154.1751684449 0.235E-03 0.4154886067 0.0170409519 175.4113 + 69 -154.1751448010 0.229E-03 0.4154886890 0.0170330537 180.0173 + 71 -154.1751294700 0.222E-03 0.4152410932 0.0170359398 181.7654 + 73 -154.1752262556 0.227E-03 0.4158137585 0.0170524198 182.7693 + 75 -154.1751713697 0.227E-03 0.4153690258 0.0170474119 184.2053 + 77 -154.1751790423 0.223E-03 0.4154843306 0.0170473836 187.3723 + 78 -154.1751773636 0.220E-03 0.4155188301 0.0170451766 189.2663 + 80 -154.1751836753 0.215E-03 0.4155734727 0.0170463176 193.4288 + 83 -154.1752428711 0.209E-03 0.4161396425 0.0170497889 198.4723 + 86 -154.1752743692 0.205E-03 0.4164071792 0.0170532545 200.7103 + 89 -154.1753023239 0.199E-03 0.4166597590 0.0170561869 203.8398 + 91 -154.1752759425 0.185E-03 0.4165406112 0.0170491769 206.5063 + 94 -154.1753038652 0.181E-03 0.4168395344 0.0170510744 207.5517 + 95 -154.1752833358 0.180E-03 0.4166884096 0.0170488287 210.6241 + 98 -154.1753512391 0.178E-03 0.4169869238 0.0170642010 213.1164 + 101 -154.1753455635 0.173E-03 0.4169661139 0.0170627005 215.7263 + 103 -154.1753110730 0.171E-03 0.4167145280 0.0170581066 219.1164 + 105 -154.1753628064 0.169E-03 0.4170065887 0.0170673996 220.2733 + 109 -154.1753211355 0.167E-03 0.4167553233 0.0170606214 224.8028 + 114 -154.1753081481 0.162E-03 0.4167011785 0.0170574126 229.9744 + 122 -154.1753044722 0.157E-03 0.4167177886 0.0170555037 233.5984 + 123 -154.1752604769 0.155E-03 0.4164594452 0.0170470255 236.4903 + 124 -154.1752787947 0.155E-03 0.4165531956 0.0170507039 243.9217 + 131 -154.1752957421 0.151E-03 0.4166343095 0.0170542413 245.2053 + 137 -154.1752981622 0.148E-03 0.4164591239 0.0170597358 248.4264 + 141 -154.1752583702 0.146E-03 0.4161794497 0.0170549061 249.8477 + 142 -154.1752605494 0.145E-03 0.4161555003 0.0170562242 252.9497 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.971146 GB ] [ VIRT MEM : 10.426815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.985947 s ] [ CPU TIME: 67810.109362 s ] <<<<< .. + +* Number of generators 735546 + +.. >>>>> [ RES MEM : 3.971146 GB ] [ VIRT MEM : 10.426815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.987911 s ] [ CPU TIME: 67810.249054 s ] <<<<< .. + +* Number of selectors 735546 +* Number of comb teeth 100 +* pt2_n_tasks_max 74 +* Number of tasks 884798 +* Number of fragmented tasks 15146 +* Number of threads for PT2 72 +* Memory (Gb) 9.411511284932494 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1071802844 0.102E-02 0.4105603046 0.0160815204 39.9635 + 4 -154.1064201579 0.102E-02 0.4047388876 0.0160033074 49.4815 + 5 -154.1066803479 0.924E-03 0.4089612435 0.0159736851 63.2852 + 8 -154.1063138857 0.538E-03 0.4078370532 0.0158505191 69.1723 + 9 -154.1060688557 0.556E-03 0.4054640987 0.0158415588 70.3934 + 10 -154.1060436892 0.489E-03 0.4051158774 0.0158515325 76.2014 + 11 -154.1059008688 0.453E-03 0.4042415092 0.0158308599 83.0403 + 14 -154.1063510380 0.437E-03 0.4066492988 0.0159314784 84.5484 + 15 -154.1063152042 0.408E-03 0.4067405718 0.0159193325 87.8666 + 18 -154.1064797962 0.373E-03 0.4068611947 0.0159705277 95.1892 + 19 -154.1062628647 0.415E-03 0.4060236642 0.0159111648 100.3285 + 20 -154.1063206936 0.398E-03 0.4060220080 0.0159293388 105.9294 + 22 -154.1062299344 0.385E-03 0.4056911905 0.0159004742 107.8214 + 24 -154.1061081480 0.362E-03 0.4054830567 0.0158539991 112.0374 + 27 -154.1062517390 0.336E-03 0.4066196466 0.0158678019 115.0499 + 28 -154.1063100392 0.318E-03 0.4069528792 0.0158823987 123.7634 + 30 -154.1063392297 0.314E-03 0.4069725761 0.0158957899 129.5114 + 31 -154.1063515139 0.304E-03 0.4070258010 0.0158962609 130.5334 + 32 -154.1063749105 0.296E-03 0.4072390394 0.0158997660 137.0214 + 35 -154.1064896162 0.289E-03 0.4076123521 0.0159331438 144.4244 + 40 -154.1065679022 0.262E-03 0.4079036328 0.0159567782 148.1145 + 41 -154.1065756615 0.256E-03 0.4078445530 0.0159618891 157.0834 + 43 -154.1064110710 0.259E-03 0.4069252584 0.0159323705 161.9166 + 45 -154.1064920751 0.262E-03 0.4074121750 0.0159479686 164.9254 + 47 -154.1064033811 0.256E-03 0.4069022796 0.0159292377 168.5564 + 50 -154.1063376931 0.250E-03 0.4064053945 0.0159227982 171.6184 + 51 -154.1063236763 0.246E-03 0.4062753116 0.0159218446 177.2478 + 58 -154.1063383195 0.219E-03 0.4063729215 0.0159217242 183.4854 + 61 -154.1064126193 0.216E-03 0.4067856857 0.0159355466 189.0584 + 68 -154.1064086233 0.214E-03 0.4066898959 0.0159370651 193.7464 + 71 -154.1064279200 0.221E-03 0.4067030034 0.0159441873 198.8789 + 75 -154.1063640975 0.217E-03 0.4061587541 0.0159391883 201.1824 + 77 -154.1063169220 0.214E-03 0.4058327677 0.0159311457 207.3484 + 80 -154.1063057864 0.209E-03 0.4059793939 0.0159202754 219.8464 + 89 -154.1062669183 0.194E-03 0.4054994782 0.0159198140 221.9984 + 91 -154.1062119697 0.189E-03 0.4052476867 0.0159092415 225.6214 + 93 -154.1062034848 0.185E-03 0.4052178000 0.0159065026 226.8994 + 97 -154.1062191512 0.180E-03 0.4053703289 0.0159064505 233.3048 + 103 -154.1061711915 0.174E-03 0.4048390129 0.0159071272 237.9720 + 104 -154.1061439169 0.175E-03 0.4045880829 0.0159055018 239.8774 + 110 -154.1061483950 0.168E-03 0.4047800297 0.0159021121 246.0044 + 114 -154.1061497824 0.165E-03 0.4046966536 0.0159052578 249.9804 + 119 -154.1061241369 0.159E-03 0.4044985352 0.0159015378 251.9734 + 120 -154.1061304559 0.158E-03 0.4045089614 0.0159031008 255.0952 + 122 -154.1060913140 0.150E-03 0.4041721699 0.0159010626 256.8924 + 123 -154.1060835578 0.149E-03 0.4040503975 0.0159016497 260.4995 + 124 -154.1060944346 0.148E-03 0.4041575444 0.0159024282 262.8822 + 126 -154.1061090139 0.147E-03 0.4041926606 0.0159066514 264.4644 + 128 -154.1060941029 0.145E-03 0.4041111271 0.0159034926 266.0591 + 131 -154.1060762459 0.137E-03 0.4039743050 0.0159016390 271.3060 + 133 -154.1060685966 0.135E-03 0.4038836087 0.0159018343 274.7101 + 135 -154.1060746486 0.135E-03 0.4039161842 0.0159032571 283.6544 + 145 -154.1061175556 0.129E-03 0.4042127009 0.0159102631 286.1532 +========== ================= =========== =============== =============== ================= + n_d = 1378520 + Using pt2-matching weight in selection + # PT2 weight 1.277407 0.7828359 + # Total weight 1.277407 1.245874 + +.. >>>>> [ RES MEM : 4.108150 GB ] [ VIRT MEM : 10.446911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.318902 s ] [ CPU TIME: 88303.815939 s ] <<<<< .. + +* Number of generators 956938 + +.. >>>>> [ RES MEM : 4.108150 GB ] [ VIRT MEM : 10.446911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1282.321366 s ] [ CPU TIME: 88303.993179 s ] <<<<< .. + +* Number of selectors 956938 +* Number of comb teeth 100 +* pt2_n_tasks_max 96 + Using pt2-matching weight in selection + # PT2 weight 1.300330 0.7690358 + # Total weight 1.300330 1.223912 +* Correlation ratio 0.8628537665934383 + +Summary at N_det = 974761 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.09512239 -154.02943447 +# Excit. (au) 0.00000000 0.06568792 +# Excit. (eV) 0.00000000 1.78746001 +# PT2 -0.08013816 0.00014461 -0.07668570 0.00012796 +# rPT2 -0.07879423 0.00014218 -0.07548464 0.00012596 +# +# E+PT2 -154.17526055 0.00014461 -154.10612017 0.00012796 +# E+rPT2 -154.17391662 0.00014218 -154.10491911 0.00012596 +# Excit. (au) 0.00000000 0.00020450 0.06914038 0.00019309 +# Excit. (eV) 0.00000000 0.00556483 1.88140627 0.00525430 +# ============ ============================= ============================= + + N_det = 974761 + N_states = 2 + N_sop = 82775 + + * State 1 + < S^2 > = 3.730617365115291E-010 + E = -154.095122389028 + Variance = 0.416155500276274 + PT norm = 0.130599479978218 + PT2 = -8.013816037630256E-002 + rPT2 = -7.879422835414629E-002 + E+PT2 = -154.175260549404 +/- 1.446059616920870E-004 + E+rPT2 = -154.173916617382 +/- 1.421808925165515E-004 + + * State 2 + < S^2 > = 8.476186012546645E-011 + E = -154.029434470451 + Variance = 0.404205021720101 + PT norm = 0.126140155414139 + PT2 = -7.668570030896027E-002 + rPT2 = -7.548463864862980E-002 + E+PT2 = -154.106120170760 +/- 1.279593758631413E-004 + E+rPT2 = -154.104919109100 +/- 1.259552590615753E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.568791857665701E-002 1.78746000693136 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 6.914037864399930E-002 1.88140626721209 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 6.899750828219453E-002 1.87751856512873 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.867304397957 + Vee = 149.262810688511 + Vecp = 0.000000000000000E+000 + T = 154.059551713374 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.361789979066 + Vee = 148.958221402051 + Vecp = 0.000000000000000E+000 + T = 153.924314499519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0818 -154.48255121 + -0.0904 -154.29133990 + -0.1118 -154.21678493 + -0.1529 -154.19182491 + -0.1966 -154.18406548 + -0.2449 -154.20526229 + -0.3597 -154.17664254 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0786 -154.15414445 0.32840677 8.93640674 + -0.0862 -154.13334024 0.15799965 4.29939123 + -0.1081 -154.12434100 0.09244393 2.51552849 + -0.1417 -154.11983390 0.07199100 1.95897578 + -0.1879 -154.11739623 0.06666925 1.81416344 + -0.3018 -154.09140085 0.11386145 3.09832899 + -0.3117 -154.10299946 0.07364308 2.00393109 + =========== =================== =================== =================== + +* Number of unique beta determinants 213559 +* Number of unique alpha determinants 213559 + +.. >>>>> [ RES MEM : 4.103821 GB ] [ VIRT MEM : 10.620052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1327.138914 s ] [ CPU TIME: 91442.373332 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 2182480 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.525423288345337 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.9261146065 0.035802 0.452E+00 -153.9274217015 0.055340 0.643E-01 + 2 -154.0699661563 0.006950 0.221E-01 -154.0270252328 0.003170 0.466E-02 + 3 -154.0989173688 0.000433 0.228E-02 -154.0328961318 0.001076 0.416E-03 + 4 -154.1042507766 0.000056 0.146E-02 -154.0334860367 0.000906 0.713E-04 + 5 -154.1077807724 0.000030 0.457E-03 -154.0336376802 0.000712 0.763E-04 + 6 -154.1088420583 0.000015 0.975E-04 -154.0410708712 0.000148 0.102E-02 + 7 -154.1090808721 0.000018 0.138E-04 -154.0434595838 0.000239 0.156E-03 + 8 -154.1091090162 0.000011 0.189E-05 -154.0437636462 0.000206 0.272E-04 + 9 -154.1091121977 0.000001 0.290E-06 -154.0437925012 0.000025 0.466E-05 + 10 -154.1091127934 0.000000 0.347E-07 -154.0438001034 0.000002 0.648E-06 + 11 -154.1091128633 0.000000 0.347E-08 -154.0438012779 0.000000 0.813E-07 + 12 -154.1091128716 0.000000 0.464E-09 -154.0438014598 0.000000 0.150E-07 + 13 -154.1091128726 0.000000 0.482E-10 -154.0438014900 0.000000 0.172E-08 + 14 -154.1091128727 0.000000 0.546E-11 -154.0438014935 0.000000 0.206E-09 + 1 -154.1091128727 0.000000 0.546E-11 -154.0438014935 0.000000 0.206E-09 + 2 -154.1091128727 0.000000 0.128E-11 -154.0438014939 0.000000 0.445E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.622501 GB ] [ VIRT MEM : 13.126759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2045.296474 s ] [ CPU TIME: 139589.412429 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.183563 GB ] [ VIRT MEM : 10.686317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2045.629262 s ] [ CPU TIME: 139599.101794 s ] <<<<< .. + +* Energy of state 1 -154.1091128726925 +* S^2 of state 1 0.9405121322769204E-11 +* Energy of state 2 -154.0438014939097 +* S^2 of state 2 0.2357589801908063E-09 +* Saved determinants 2182480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.300330 0.7690358 + # Total weight 1.300330 0.8416240 + +.. >>>>> [ RES MEM : 3.807365 GB ] [ VIRT MEM : 10.314720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.210788 s ] [ CPU TIME: 140081.681366 s ] <<<<< .. + +* Number of generators 1636172 + +.. >>>>> [ RES MEM : 3.807365 GB ] [ VIRT MEM : 10.314720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2083.214681 s ] [ CPU TIME: 140081.957693 s ] <<<<< .. + +* Number of selectors 1636172 +* Number of comb teeth 100 +* pt2_n_tasks_max 164 +* PT2 Energy denominator -154.1091128726925 +* PT2 Energy denominator -154.0438014939097 + +.. >>>>> [ RES MEM : 4.482002 GB ] [ VIRT MEM : 11.028351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.718302 s ] [ CPU TIME: 140157.067309 s ] <<<<< .. + +* Number of generators 1571239 + +.. >>>>> [ RES MEM : 4.482002 GB ] [ VIRT MEM : 11.028351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.722061 s ] [ CPU TIME: 140157.337868 s ] <<<<< .. + +* Number of selectors 1571239 +* Number of comb teeth 100 +* pt2_n_tasks_max 158 +* Number of tasks 1921845 +* Number of fragmented tasks 18866 +* Number of threads for PT2 72 +* Memory (Gb) 9.710557347275317 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1808963941 0.909E-03 0.3905896106 0.0144829648 123.2421 + 4 -154.1813234905 0.724E-03 0.3911021722 0.0146256046 125.9140 + 5 -154.1812762783 0.549E-03 0.3910128218 0.0146288830 135.7631 + 6 -154.1810274681 0.497E-03 0.3874096074 0.0146700213 154.2680 + 7 -154.1808742392 0.446E-03 0.3863005296 0.0146450580 167.0240 + 8 -154.1807083894 0.396E-03 0.3857495666 0.0146055336 176.7690 + 9 -154.1804707255 0.426E-03 0.3838699151 0.0145756120 192.9590 + 11 -154.1802990338 0.417E-03 0.3824864765 0.0145587957 205.6333 + 13 -154.1808994743 0.583E-03 0.3856770482 0.0146755115 223.3650 + 14 -154.1808039260 0.547E-03 0.3850078181 0.0146632696 235.3070 + 15 -154.1810027587 0.548E-03 0.3861694452 0.0147080180 238.4393 + 16 -154.1808816667 0.526E-03 0.3853175327 0.0146890129 240.2840 + 18 -154.1805902554 0.490E-03 0.3833257942 0.0146454082 266.6950 + 19 -154.1805408763 0.466E-03 0.3830765793 0.0146337567 277.2290 + 20 -154.1805902158 0.444E-03 0.3834045723 0.0146370744 281.7280 + 22 -154.1807919070 0.428E-03 0.3849126441 0.0146617102 289.0870 + 23 -154.1807625187 0.410E-03 0.3849228964 0.0146501413 295.2370 + 25 -154.1807891492 0.386E-03 0.3846499635 0.0146701372 296.9921 + 26 -154.1806999231 0.381E-03 0.3842384574 0.0146478583 298.2880 + 27 -154.1808430644 0.436E-03 0.3849205744 0.0146808714 327.1110 + 28 -154.1810232504 0.457E-03 0.3859849102 0.0147161975 337.4350 + 29 -154.1809860281 0.443E-03 0.3857825702 0.0147072544 342.8600 + 30 -154.1810545422 0.433E-03 0.3862122267 0.0147194423 350.6090 + 31 -154.1810907437 0.388E-03 0.3864868463 0.0147228935 357.0910 + 33 -154.1811236858 0.381E-03 0.3863283797 0.0147387627 372.3205 + 34 -154.1811244944 0.370E-03 0.3863121788 0.0147392435 381.7541 + 35 -154.1812793896 0.391E-03 0.3871057389 0.0147719749 389.0540 + 39 -154.1814946431 0.379E-03 0.3885316737 0.0148044452 411.7970 + 41 -154.1816017978 0.369E-03 0.3893015449 0.0148196001 413.4836 + 42 -154.1816420583 0.362E-03 0.3896207346 0.0148243636 421.1370 + 43 -154.1815552854 0.359E-03 0.3890480011 0.0148095821 442.1310 + 47 -154.1815252835 0.329E-03 0.3889634410 0.0148006208 445.8181 + 49 -154.1815551144 0.319E-03 0.3890401382 0.0148089609 453.9424 + 50 -154.1815580917 0.313E-03 0.3889584606 0.0148134120 463.3220 + 51 -154.1815799101 0.308E-03 0.3891434655 0.0148148562 464.7650 + 53 -154.1816374097 0.299E-03 0.3895614425 0.0148212448 469.7041 + 54 -154.1815556776 0.295E-03 0.3890370246 0.0148100036 475.9010 + 55 -154.1815221555 0.292E-03 0.3888262107 0.0148045041 486.8049 + 58 -154.1816363192 0.288E-03 0.3894892801 0.0148245147 502.3690 + 61 -154.1816862188 0.279E-03 0.3898881998 0.0148304143 505.2803 + 63 -154.1816601990 0.273E-03 0.3897505596 0.0148253397 509.0910 + 64 -154.1816326429 0.270E-03 0.3895206580 0.0148222121 512.3050 + 67 -154.1816887036 0.261E-03 0.3899275491 0.0148300726 522.5581 + 71 -154.1818482118 0.249E-03 0.3908762966 0.0148584719 539.3740 + 74 -154.1818628411 0.241E-03 0.3908470661 0.0148638256 550.4280 + 75 -154.1818788209 0.238E-03 0.3909287247 0.0148674644 551.9514 + 77 -154.1819300210 0.232E-03 0.3913326264 0.0148733485 563.8906 + 78 -154.1819073770 0.230E-03 0.3911510769 0.0148709854 567.3678 + 80 -154.1818963660 0.225E-03 0.3912095576 0.0148651045 579.7620 + 89 -154.1818755340 0.205E-03 0.3907707655 0.0148691864 597.3761 + 93 -154.1818594786 0.196E-03 0.3906523840 0.0148678418 617.3687 + 97 -154.1817850724 0.184E-03 0.3901383476 0.0148568288 622.0227 + 100 -154.1818156367 0.180E-03 0.3903545404 0.0148611366 623.6901 + 103 -154.1818141169 0.174E-03 0.3903386307 0.0148613575 642.9362 + 109 -154.1818206968 0.169E-03 0.3903555004 0.0148636370 647.8838 + 111 -154.1818337784 0.168E-03 0.3905222340 0.0148629861 655.0400 + 113 -154.1818384455 0.165E-03 0.3905645979 0.0148636594 656.6420 + 118 -154.1818447248 0.164E-03 0.3904628693 0.0148690988 658.7462 + 119 -154.1818380862 0.167E-03 0.3902916550 0.0148721579 667.6700 + 120 -154.1818549408 0.167E-03 0.3903333229 0.0148769665 681.8040 + 123 -154.1818358306 0.163E-03 0.3902226884 0.0148734394 696.2331 + 126 -154.1818172783 0.161E-03 0.3900836327 0.0148705040 698.9400 + 128 -154.1817946337 0.160E-03 0.3899526651 0.0148668710 708.4146 + 131 -154.1818316661 0.159E-03 0.3901307743 0.0148742283 714.6481 + 134 -154.1818125470 0.160E-03 0.3899974956 0.0148713676 722.3160 + 137 -154.1818434279 0.158E-03 0.3902100718 0.0148757952 726.8600 + 141 -154.1818279824 0.154E-03 0.3900549036 0.0148754969 739.4761 + 143 -154.1818416091 0.153E-03 0.3902030845 0.0148764481 743.8060 + 144 -154.1818495640 0.152E-03 0.3902427084 0.0148779773 745.8050 + 147 -154.1818453363 0.149E-03 0.3902034616 0.0148779411 752.6280 + 151 -154.1818687183 0.148E-03 0.3902827166 0.0148843759 754.9110 + 152 -154.1818741297 0.147E-03 0.3903521869 0.0148843219 773.5311 + 156 -154.1818652281 0.144E-03 0.3902919228 0.0148825988 775.0920 + 157 -154.1818466458 0.140E-03 0.3900864343 0.0148830543 781.4150 + 159 -154.1818630305 0.140E-03 0.3902156757 0.0148852165 786.5140 + 160 -154.1818587073 0.139E-03 0.3902305417 0.0148835501 788.4257 + 163 -154.1818762012 0.137E-03 0.3903218348 0.0148866688 793.1670 + 168 -154.1819018655 0.136E-03 0.3904462572 0.0148921094 807.9458 + 172 -154.1818858476 0.133E-03 0.3903545913 0.0148890098 814.2528 + 174 -154.1819013389 0.135E-03 0.3904184905 0.0148926882 818.9440 + 179 -154.1819488099 0.130E-03 0.3907430330 0.0148993114 827.8150 + 180 -154.1819424043 0.129E-03 0.3907044456 0.0148980286 839.4001 + 181 -154.1819268509 0.130E-03 0.3905978679 0.0148956537 843.5646 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 5.023899 GB ] [ VIRT MEM : 12.360703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2936.149624 s ] [ CPU TIME: 200379.216264 s ] <<<<< .. + +* Number of generators 1586717 + +.. >>>>> [ RES MEM : 5.023899 GB ] [ VIRT MEM : 12.360703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2936.153496 s ] [ CPU TIME: 200379.494838 s ] <<<<< .. + +* Number of selectors 1586717 +* Number of comb teeth 100 +* pt2_n_tasks_max 159 +* Number of tasks 1913913 +* Number of fragmented tasks 18680 +* Number of threads for PT2 72 +* Memory (Gb) 9.711360903792084 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1243249904 0.395E-03 0.4205196992 0.0171331560 119.3810 + 4 -154.1239900482 0.566E-03 0.4167706381 0.0171236274 125.3510 + 5 -154.1248519435 0.102E-02 0.4220773448 0.0172767448 134.3834 + 6 -154.1255720596 0.112E-02 0.4255971421 0.0174285350 151.3613 + 7 -154.1253111387 0.973E-03 0.4240969541 0.0173709177 162.9870 + 8 -154.1244997920 0.106E-02 0.4188265307 0.0172501274 187.9130 + 9 -154.1243256623 0.982E-03 0.4183013137 0.0172061761 200.2832 + 13 -154.1239568860 0.748E-03 0.4167570593 0.0171168372 209.6776 + 14 -154.1239082074 0.694E-03 0.4163313279 0.0171113361 229.8852 + 15 -154.1243415599 0.781E-03 0.4188500169 0.0171916008 231.4630 + 17 -154.1241677150 0.672E-03 0.4176828584 0.0171679753 236.3940 + 18 -154.1240844196 0.638E-03 0.4172561372 0.0171548254 246.8927 + 19 -154.1240152720 0.607E-03 0.4171845683 0.0171332440 259.5887 + 20 -154.1240518129 0.561E-03 0.4171586468 0.0171473499 261.4230 + 21 -154.1240285417 0.533E-03 0.4168674384 0.0171492231 269.9290 + 22 -154.1239725743 0.511E-03 0.4166364431 0.0171366707 276.4570 + 24 -154.1238880867 0.498E-03 0.4160895784 0.0171221720 281.7617 + 25 -154.1239822083 0.487E-03 0.4163252579 0.0171493168 288.9318 + 27 -154.1237326456 0.434E-03 0.4152792904 0.0170868970 304.9050 + 28 -154.1236866626 0.420E-03 0.4149110853 0.0170799863 330.6220 + 30 -154.1236329812 0.394E-03 0.4145304527 0.0170719785 344.5850 + 32 -154.1237287078 0.377E-03 0.4152184418 0.0170809161 363.1980 + 34 -154.1237728270 0.356E-03 0.4154534024 0.0170862689 367.0330 + 35 -154.1237086988 0.351E-03 0.4151813328 0.0170718386 376.3725 + 39 -154.1238801404 0.331E-03 0.4162905706 0.0170994981 377.5010 + 40 -154.1239551169 0.331E-03 0.4166284682 0.0171143846 382.4430 + 41 -154.1239011366 0.328E-03 0.4161419718 0.0171091934 386.2833 + 42 -154.1238584967 0.323E-03 0.4159067739 0.0170997406 401.3330 + 43 -154.1238484691 0.315E-03 0.4159251132 0.0170963027 423.2755 + 49 -154.1240406878 0.304E-03 0.4168924285 0.0171352831 427.8982 + 50 -154.1240791640 0.300E-03 0.4171473473 0.0171401898 450.0861 + 56 -154.1239886523 0.256E-03 0.4165341683 0.0171273793 458.1480 + 60 -154.1238844777 0.249E-03 0.4157864692 0.0171116105 462.8190 + 62 -154.1238590238 0.241E-03 0.4159415786 0.0170965520 472.3612 + 63 -154.1238670960 0.237E-03 0.4159375506 0.0170992193 489.7865 + 68 -154.1238557726 0.230E-03 0.4159440312 0.0170951158 493.8250 + 69 -154.1238579953 0.226E-03 0.4158704088 0.0170980247 501.5150 + 74 -154.1237845714 0.220E-03 0.4154884317 0.0170823176 508.0840 + 75 -154.1238192599 0.220E-03 0.4157606483 0.0170864321 510.8219 + 77 -154.1238102012 0.214E-03 0.4157844790 0.0170832440 527.1530 + 78 -154.1238496765 0.206E-03 0.4160637279 0.0170899980 529.3474 + 80 -154.1238515740 0.202E-03 0.4161290731 0.0170880539 547.9557 + 82 -154.1238620199 0.198E-03 0.4160833188 0.0170941631 551.0700 + 86 -154.1238653591 0.192E-03 0.4161918652 0.0170921546 561.5315 + 91 -154.1238542661 0.179E-03 0.4161316819 0.0170898318 574.8450 + 93 -154.1238414088 0.177E-03 0.4160488385 0.0170875961 576.5700 + 94 -154.1238415915 0.167E-03 0.4159954861 0.0170904804 579.6085 + 97 -154.1238458428 0.166E-03 0.4159644631 0.0170915092 581.5534 + 98 -154.1238390633 0.164E-03 0.4158924625 0.0170914134 597.3300 + 104 -154.1238137801 0.159E-03 0.4157074063 0.0170878297 601.2982 + 105 -154.1238313130 0.155E-03 0.4158442647 0.0170893147 610.2471 + 110 -154.1238157391 0.151E-03 0.4157649086 0.0170850532 615.4520 + 114 -154.1238340330 0.151E-03 0.4159276758 0.0170873995 616.4615 + 120 -154.1237455992 0.150E-03 0.4154058393 0.0170734281 634.1324 + 123 -154.1237333209 0.148E-03 0.4153856923 0.0170704540 659.1486 +========== ================= =========== =============== =============== ================= + n_d = 3086492 + Using pt2-matching weight in selection + # PT2 weight 1.300330 0.7690358 + # Total weight 1.300330 0.8416240 + +.. >>>>> [ RES MEM : 5.217243 GB ] [ VIRT MEM : 11.603413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3604.238173 s ] [ CPU TIME: 247540.877412 s ] <<<<< .. + +* Number of generators 1636172 + +.. >>>>> [ RES MEM : 5.217243 GB ] [ VIRT MEM : 11.603413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3604.242085 s ] [ CPU TIME: 247541.159043 s ] <<<<< .. + +* Number of selectors 1636172 +* Number of comb teeth 100 +* pt2_n_tasks_max 164 + Using pt2-matching weight in selection + # PT2 weight 0.9849801 1.015249 + # Total weight 0.9849801 1.111077 +* Correlation ratio 0.8766100824897843 + +Summary at N_det = 2182480 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10911287 -154.04380149 +# Excit. (au) 0.00000000 0.06531138 +# Excit. (eV) 0.00000000 1.77721383 +# PT2 -0.07281641 0.00012835 -0.07993788 0.00014765 +# rPT2 -0.07174766 0.00012647 -0.07859598 0.00014518 +# +# E+PT2 -154.18192928 0.00012835 -154.12373938 0.00014765 +# E+rPT2 -154.18086053 0.00012647 -154.12239747 0.00014518 +# Excit. (au) 0.00000000 0.00018152 0.05818991 0.00019564 +# Excit. (eV) 0.00000000 0.00493936 1.58342863 0.00532371 +# ============ ============================= ============================= + + N_det = 2182480 + N_states = 2 + N_sop = 140717 + + * State 1 + < S^2 > = 9.405121322769204E-012 + E = -154.109112872692 + Variance = 0.390616263254612 + PT norm = 0.122048851848186 + PT2 = -7.281640889877029E-002 + rPT2 = -7.174766131510091E-002 + E+PT2 = -154.181929281591 +/- 1.283525624299004E-004 + E+rPT2 = -154.180860534008 +/- 1.264686945898173E-004 + + * State 2 + < S^2 > = 2.357589801908063E-010 + E = -154.043801493910 + Variance = 0.415375705674215 + PT norm = 0.130665471489648 + PT2 = -7.993788110720676E-002 + rPT2 = -7.859597543689238E-002 + E+PT2 = -154.123739375017 +/- 1.476538908975011E-004 + E+rPT2 = -154.122397469347 +/- 1.451752463463201E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.531137878275217E-002 1.77721383324818 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.818990657431569E-002 1.58342862831436 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.846306466096962E-002 1.59086164135608 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.926050773561 + Vee = 149.280765372301 + Vecp = 0.000000000000000E+000 + T = 154.086352921523 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.532394866425 + Vee = 149.045326940793 + Vecp = 0.000000000000000E+000 + T = 153.993446824677 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0788 -154.25156302 + -0.0818 -154.30505978 + -0.0904 -154.28814594 + -0.1118 -154.23138849 + -0.1529 -154.20187558 + -0.1966 -154.19180883 + -0.2449 -154.20876486 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0755 -153.68087382 0.57068920 15.52925006 + -0.0786 -153.91481144 0.39024835 10.61920261 + -0.0862 -154.16522710 0.12291884 3.34479336 + -0.1081 -154.14385957 0.08752892 2.38178407 + -0.1417 -154.13194222 0.06993336 1.90298449 + -0.1879 -154.12604756 0.06576127 1.78945599 + -0.3018 -154.09892895 0.10983592 2.98878866 + =========== =================== =================== =================== + +* Number of unique beta determinants 500515 +* Number of unique alpha determinants 500515 + +.. >>>>> [ RES MEM : 4.843426 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3787.098432 s ] [ CPU TIME: 260228.684042 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 5266517 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.463196039199829 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1089681731 0.000075 0.269E-02 -154.0436587180 0.000080 0.325E-02 + 2 -154.1188629409 0.000002 0.543E-03 -154.0544788747 0.000002 0.555E-03 + 3 -154.1192770794 0.000001 0.693E-04 -154.0548885686 0.000000 0.101E-03 + 4 -154.1194489863 0.000001 0.223E-04 -154.0550935450 0.000000 0.450E-04 + 5 -154.1194993010 0.000000 0.220E-05 -154.0551882695 0.000000 0.605E-05 + 6 -154.1195040017 0.000000 0.296E-06 -154.0551984876 0.000000 0.805E-06 + 7 -154.1195047275 0.000000 0.384E-07 -154.0551998957 0.000000 0.839E-07 + 8 -154.1195048121 0.000000 0.506E-08 -154.0552000665 0.000000 0.906E-08 + 9 -154.1195048230 0.000000 0.819E-09 -154.0552000847 0.000000 0.103E-08 + 10 -154.1195048247 0.000000 0.142E-09 -154.0552000868 0.000000 0.158E-09 + 11 -154.1195048250 0.000000 0.263E-10 -154.0552000872 0.000000 0.472E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.607197 GB ] [ VIRT MEM : 18.379078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5795.087396 s ] [ CPU TIME: 397090.268825 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.270924 GB ] [ VIRT MEM : 12.335606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5795.646705 s ] [ CPU TIME: 397097.190138 s ] <<<<< .. + +* Energy of state 1 -154.1195048250428 +* S^2 of state 1 0.9150181641488030E-10 +* Energy of state 2 -154.0552000872189 +* S^2 of state 2 0.4168518575065225E-09 +* Saved determinants 5266517 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.9849801 1.015249 + # Total weight 0.9849801 1.146528 + +.. >>>>> [ RES MEM : 4.706707 GB ] [ VIRT MEM : 11.155346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5885.772389 s ] [ CPU TIME: 398172.815244 s ] <<<<< .. + +* Number of generators 4697697 + +.. >>>>> [ RES MEM : 4.706707 GB ] [ VIRT MEM : 11.155346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5885.783284 s ] [ CPU TIME: 398173.588617 s ] <<<<< .. + +* Number of selectors 4697697 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1195048250428 +* PT2 Energy denominator -154.0552000872189 + +.. >>>>> [ RES MEM : 6.481899 GB ] [ VIRT MEM : 12.923431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5890.046224 s ] [ CPU TIME: 398345.718081 s ] <<<<< .. + +* Number of generators 4623122 + +.. >>>>> [ RES MEM : 6.481899 GB ] [ VIRT MEM : 12.923431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5890.056538 s ] [ CPU TIME: 398345.728310 s ] <<<<< .. + +* Number of selectors 4623122 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5403281 +* Number of fragmented tasks 21868 +* Number of threads for PT2 72 +* Memory (Gb) 10.52001832775772 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1831074674 0.157E-02 0.3534553780 0.0123890908 408.8409 + 4 -154.1839210201 0.137E-02 0.3573774972 0.0125617435 448.5681 + 5 -154.1843219821 0.112E-02 0.3605930973 0.0125975499 512.4017 + 6 -154.1844873475 0.923E-03 0.3608898329 0.0126654159 545.0262 + 7 -154.1842596617 0.808E-03 0.3593381832 0.0126327856 622.0981 + 8 -154.1844744836 0.772E-03 0.3613398455 0.0126493237 683.6521 + 9 -154.1844334177 0.679E-03 0.3618450165 0.0126219038 727.8821 + 10 -154.1844758055 0.607E-03 0.3620573650 0.0126307529 766.3322 + 11 -154.1845891477 0.543E-03 0.3629595268 0.0126486235 799.3213 + 12 -154.1845746993 0.495E-03 0.3630980266 0.0126427922 873.6521 + 14 -154.1841471493 0.520E-03 0.3599213821 0.0125812789 925.8401 + 15 -154.1840137990 0.503E-03 0.3589255276 0.0125671658 968.6353 + 17 -154.1839790245 0.434E-03 0.3591421673 0.0125472652 976.0831 + 18 -154.1842369370 0.486E-03 0.3605503441 0.0125933150 1043.1091 + 19 -154.1841342054 0.471E-03 0.3601571540 0.0125680662 1083.1021 + 20 -154.1841170939 0.446E-03 0.3602225345 0.0125589367 1127.9431 + 22 -154.1843290409 0.419E-03 0.3618191441 0.0125803412 1180.8781 + 23 -154.1844058507 0.408E-03 0.3624651837 0.0125880188 1186.0756 + 24 -154.1842591083 0.417E-03 0.3613896275 0.0125687725 1237.9193 + 27 -154.1842555353 0.405E-03 0.3610913432 0.0125779029 1332.2141 + 29 -154.1845224072 0.421E-03 0.3627368735 0.0126219440 1420.2147 + 30 -154.1846495917 0.426E-03 0.3636201500 0.0126413067 1439.9245 + 31 -154.1845545069 0.423E-03 0.3628312835 0.0126320315 1448.6101 + 32 -154.1845995076 0.412E-03 0.3629080566 0.0126464805 1487.1580 + 33 -154.1845162121 0.408E-03 0.3623953703 0.0126324968 1531.7047 + 34 -154.1845482790 0.390E-03 0.3626636884 0.0126375207 1591.6911 + 37 -154.1844494418 0.380E-03 0.3616620481 0.0126298155 1601.9354 + 38 -154.1844762587 0.371E-03 0.3618245256 0.0126344081 1613.7821 + 39 -154.1845525400 0.369E-03 0.3622789836 0.0126459730 1625.7041 + 40 -154.1845930122 0.362E-03 0.3627597758 0.0126466048 1639.1501 + 41 -154.1844431612 0.383E-03 0.3618503383 0.0126217469 1699.3441 + 42 -154.1844580326 0.374E-03 0.3620447831 0.0126207862 1785.7895 + 43 -154.1844075434 0.368E-03 0.3618261243 0.0126110768 1801.2381 + 45 -154.1843780532 0.353E-03 0.3616135792 0.0126064257 1840.4232 + 47 -154.1842669860 0.348E-03 0.3608431237 0.0125911877 1887.4776 + 48 -154.1842637387 0.341E-03 0.3607292235 0.0125935762 1909.1401 + 50 -154.1843055340 0.329E-03 0.3611188581 0.0125967477 1938.2631 + 51 -154.1843045873 0.322E-03 0.3612146422 0.0125943451 1993.8040 + 53 -154.1842937722 0.304E-03 0.3610411722 0.0125960314 2005.1890 + 55 -154.1843237078 0.295E-03 0.3611376238 0.0126036378 2018.7711 + 56 -154.1843361722 0.290E-03 0.3611812574 0.0126068219 2053.5343 + 60 -154.1842625101 0.289E-03 0.3606880751 0.0125962854 2062.3531 + 61 -154.1842764950 0.284E-03 0.3608189305 0.0125980234 2147.6793 + 65 -154.1842110249 0.273E-03 0.3603819379 0.0125882372 2160.3931 + 67 -154.1842937743 0.271E-03 0.3611098012 0.0125974924 2166.8054 + 68 -154.1843646002 0.267E-03 0.3614918181 0.0126125024 2219.2521 + 71 -154.1844213332 0.266E-03 0.3619239319 0.0126201980 2250.7721 + 74 -154.1845295969 0.265E-03 0.3625483429 0.0126406113 2341.4671 + 77 -154.1844782151 0.263E-03 0.3622964250 0.0126309024 2358.7427 + 78 -154.1844287789 0.264E-03 0.3619441391 0.0126232005 2393.6691 + 80 -154.1844424704 0.261E-03 0.3620257440 0.0126245309 2427.9931 + 83 -154.1844378980 0.253E-03 0.3620472006 0.0126221930 2448.9288 + 86 -154.1845014785 0.247E-03 0.3624300137 0.0126331320 2474.7006 + 87 -154.1844995529 0.245E-03 0.3623858816 0.0126337780 2476.2353 + 89 -154.1845057249 0.240E-03 0.3625300587 0.0126318764 2504.5281 + 91 -154.1845037159 0.235E-03 0.3624529386 0.0126329752 2545.6711 + 92 -154.1844897774 0.233E-03 0.3624157578 0.0126292719 2559.6517 + 93 -154.1844815336 0.230E-03 0.3623617279 0.0126279985 2563.2931 + 94 -154.1844611319 0.229E-03 0.3622401676 0.0126249217 2566.7562 + 96 -154.1844348196 0.219E-03 0.3621987096 0.0126157731 2606.8237 + 103 -154.1843708519 0.211E-03 0.3617474923 0.0126057554 2666.2175 + 104 -154.1843556770 0.210E-03 0.3616230744 0.0126041518 2696.7521 + 105 -154.1843490784 0.206E-03 0.3615160925 0.0126052224 2700.9342 + 107 -154.1844006155 0.206E-03 0.3619282112 0.0126119167 2708.2969 + 110 -154.1844023649 0.201E-03 0.3619136553 0.0126125253 2736.7191 + 111 -154.1844055132 0.200E-03 0.3619074180 0.0126135533 2764.8671 + 113 -154.1844041748 0.196E-03 0.3619024859 0.0126137578 2808.6897 + 115 -154.1844446724 0.188E-03 0.3620938220 0.0126234016 2831.1011 + 120 -154.1845410116 0.185E-03 0.3627940459 0.0126368608 2898.4402 + 123 -154.1845311590 0.182E-03 0.3627140764 0.0126354436 2902.6841 + 124 -154.1845410566 0.180E-03 0.3628017052 0.0126358431 2922.0153 + 125 -154.1845435281 0.179E-03 0.3628056786 0.0126366389 2936.3261 + 126 -154.1845169206 0.180E-03 0.3626705586 0.0126313575 2975.5797 + 131 -154.1844830476 0.168E-03 0.3625303466 0.0126248200 2989.3551 + 134 -154.1845328448 0.168E-03 0.3628535978 0.0126324802 3045.3220 + 137 -154.1845189391 0.165E-03 0.3628590790 0.0126275233 3056.9831 + 138 -154.1845104326 0.158E-03 0.3627071303 0.0126288965 3092.2867 + 144 -154.1845119658 0.158E-03 0.3627362056 0.0126285106 3113.9277 + 145 -154.1844979367 0.158E-03 0.3626539244 0.0126261475 3158.7322 + 148 -154.1845317999 0.157E-03 0.3629057034 0.0126302876 3169.4748 + 149 -154.1845672584 0.160E-03 0.3631379418 0.0126349199 3182.6681 + 152 -154.1845535182 0.157E-03 0.3630557497 0.0126321113 3191.8516 + 153 -154.1845538689 0.156E-03 0.3630343843 0.0126328093 3257.0841 + 160 -154.1845877417 0.151E-03 0.3633867524 0.0126348016 3298.0160 + 163 -154.1845769629 0.148E-03 0.3632546354 0.0126349764 3305.7811 + 165 -154.1845827133 0.147E-03 0.3632979824 0.0126358770 3373.0301 + 170 -154.1846268858 0.144E-03 0.3636726813 0.0126391333 3387.6721 + 171 -154.1846262288 0.143E-03 0.3636323644 0.0126398851 3392.9465 + 172 -154.1846199868 0.142E-03 0.3635920128 0.0126389929 3425.7795 + 177 -154.1845962340 0.139E-03 0.3633925933 0.0126362203 3439.8733 + 180 -154.1846135087 0.138E-03 0.3634465496 0.0126401059 3446.8344 + 182 -154.1846117404 0.136E-03 0.3634216348 0.0126399945 3505.6391 + 186 -154.1845766869 0.130E-03 0.3632024846 0.0126337134 3515.7006 + 187 -154.1845799846 0.129E-03 0.3632166584 0.0126344296 3530.5588 + 188 -154.1845790915 0.129E-03 0.3631931299 0.0126347999 3553.8252 + 203 -154.1845983750 0.126E-03 0.3632898687 0.0126375156 3562.7032 + 205 -154.1845963763 0.125E-03 0.3632763301 0.0126372728 3565.4548 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 8.088993 GB ] [ VIRT MEM : 15.217518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9476.566729 s ] [ CPU TIME: 651667.938700 s ] <<<<< .. + +* Number of generators 4621720 + +.. >>>>> [ RES MEM : 8.088993 GB ] [ VIRT MEM : 15.217518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9476.576867 s ] [ CPU TIME: 651667.948758 s ] <<<<< .. + +* Number of selectors 4621720 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5315045 +* Number of fragmented tasks 21140 +* Number of threads for PT2 72 +* Memory (Gb) 10.51994902044535 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1269759449 0.135E-02 0.3897041138 0.0143798892 405.9866 + 4 -154.1261202793 0.131E-02 0.3830506302 0.0142847257 470.3072 + 5 -154.1266733451 0.112E-02 0.3853079215 0.0144231159 549.5695 + 6 -154.1267767054 0.902E-03 0.3876695580 0.0143771194 595.5655 + 7 -154.1264253697 0.840E-03 0.3854299743 0.0143283045 655.9554 + 8 -154.1261320728 0.813E-03 0.3832846937 0.0142964731 692.7758 + 9 -154.1258537703 0.770E-03 0.3816848510 0.0142487687 771.6402 + 10 -154.1258678477 0.667E-03 0.3820544250 0.0142469975 782.2805 + 11 -154.1258494116 0.602E-03 0.3815754863 0.0142555438 872.4263 + 12 -154.1256605708 0.581E-03 0.3809426234 0.0142053109 887.7555 + 14 -154.1256165389 0.507E-03 0.3816181079 0.0141720198 985.1115 + 15 -154.1257041584 0.480E-03 0.3823578747 0.0141816780 991.0185 + 18 -154.1253795275 0.433E-03 0.3805128979 0.0141231150 1021.1075 + 19 -154.1252898189 0.419E-03 0.3797529542 0.0141163601 1115.4945 + 20 -154.1253238695 0.373E-03 0.3801611914 0.0141148667 1143.2281 + 22 -154.1254196782 0.346E-03 0.3799930185 0.0141490921 1166.9593 + 23 -154.1255634160 0.352E-03 0.3808920683 0.0141783255 1230.9330 + 24 -154.1255536304 0.337E-03 0.3805994067 0.0141832685 1232.3600 + 25 -154.1256493935 0.337E-03 0.3810681746 0.0142008688 1257.9328 + 26 -154.1257003965 0.328E-03 0.3812411080 0.0142137451 1268.6030 + 27 -154.1257203234 0.316E-03 0.3811776452 0.0142259056 1290.3802 + 28 -154.1257592649 0.307E-03 0.3812757902 0.0142339537 1372.3587 + 29 -154.1258334175 0.305E-03 0.3817705624 0.0142433623 1396.7415 + 30 -154.1258604385 0.300E-03 0.3821513070 0.0142449128 1439.5693 + 31 -154.1258535283 0.290E-03 0.3820784509 0.0142451177 1468.6365 + 32 -154.1259378009 0.293E-03 0.3827224800 0.0142563132 1476.6164 + 33 -154.1259738487 0.287E-03 0.3829558361 0.0142612184 1539.0265 + 34 -154.1259912451 0.279E-03 0.3830993140 0.0142623866 1559.2352 + 35 -154.1259677888 0.271E-03 0.3830496134 0.0142541311 1599.8925 + 36 -154.1260416071 0.276E-03 0.3833321931 0.0142699367 1615.1146 + 37 -154.1260175182 0.269E-03 0.3832116676 0.0142630533 1676.4939 + 41 -154.1258810710 0.268E-03 0.3826823135 0.0142296186 1693.4965 + 42 -154.1259089475 0.263E-03 0.3828328519 0.0142347758 1745.6555 + 43 -154.1259643043 0.263E-03 0.3832645387 0.0142415865 1797.3833 + 44 -154.1259836592 0.257E-03 0.3833943233 0.0142439473 1804.6166 + 47 -154.1258950619 0.241E-03 0.3829595707 0.0142256445 1892.0225 + 50 -154.1257846873 0.233E-03 0.3825327445 0.0142024066 1903.3509 + 51 -154.1258475084 0.237E-03 0.3830011061 0.0142101666 1936.1905 + 54 -154.1257886492 0.233E-03 0.3827319027 0.0141946734 1981.7615 + 55 -154.1258308229 0.233E-03 0.3829561887 0.0142024672 2002.4275 + 56 -154.1258610357 0.230E-03 0.3831157372 0.0142066622 2019.5656 + 58 -154.1258815010 0.223E-03 0.3831285866 0.0142141229 2024.2121 + 61 -154.1259483539 0.220E-03 0.3836989452 0.0142207319 2025.2722 + 62 -154.1259295322 0.217E-03 0.3835648733 0.0142177477 2027.7995 + 63 -154.1259672659 0.217E-03 0.3837885926 0.0142246935 2066.5305 + 64 -154.1260450608 0.227E-03 0.3842526798 0.0142378828 2105.7975 + 68 -154.1261674197 0.230E-03 0.3850168792 0.0142571186 2142.1675 + 69 -154.1261004798 0.236E-03 0.3845705216 0.0142461009 2144.4375 + 70 -154.1261673852 0.233E-03 0.3849035058 0.0142602184 2158.0435 + 73 -154.1261538083 0.224E-03 0.3847309770 0.0142608849 2204.9089 + 74 -154.1261161910 0.224E-03 0.3844561711 0.0142552404 2250.5136 + 76 -154.1261871127 0.213E-03 0.3847883716 0.0142703391 2284.4825 + 78 -154.1262348958 0.214E-03 0.3851242531 0.0142780254 2300.9797 + 80 -154.1262101315 0.210E-03 0.3848512706 0.0142778276 2370.4164 + 84 -154.1261725102 0.203E-03 0.3847254124 0.0142676337 2375.5433 + 86 -154.1261892104 0.203E-03 0.3847185995 0.0142742792 2383.0392 + 87 -154.1261778862 0.201E-03 0.3846738837 0.0142715949 2478.1790 + 97 -154.1261185065 0.194E-03 0.3843325812 0.0142611240 2529.9011 + 100 -154.1261337279 0.189E-03 0.3844846312 0.0142618522 2551.8990 + 104 -154.1261349780 0.185E-03 0.3845672871 0.0142610745 2572.6316 + 105 -154.1261151649 0.184E-03 0.3844498237 0.0142573574 2590.8468 + 107 -154.1261231949 0.185E-03 0.3844933309 0.0142585238 2609.4765 + 110 -154.1261095863 0.184E-03 0.3843421105 0.0142582831 2641.6265 + 113 -154.1260940987 0.181E-03 0.3842110174 0.0142567995 2671.2632 + 118 -154.1261026490 0.173E-03 0.3842866937 0.0142572520 2739.3185 + 120 -154.1260752639 0.172E-03 0.3841579336 0.0142513305 2743.7235 + 123 -154.1260812349 0.169E-03 0.3841829467 0.0142525664 2776.6697 + 124 -154.1261021376 0.168E-03 0.3843785602 0.0142547879 2783.6215 + 125 -154.1261071798 0.167E-03 0.3844488806 0.0142543382 2840.7760 + 134 -154.1261620321 0.173E-03 0.3846905840 0.0142659076 2854.0944 + 135 -154.1261759822 0.172E-03 0.3847626108 0.0142687000 2857.4295 + 136 -154.1261744017 0.171E-03 0.3846997586 0.0142702044 2902.7257 + 137 -154.1261688874 0.170E-03 0.3846859681 0.0142689095 2921.1695 + 140 -154.1261320877 0.167E-03 0.3844855979 0.0142617259 2958.4822 + 141 -154.1261173364 0.167E-03 0.3843728125 0.0142596158 2969.1543 + 147 -154.1260844341 0.164E-03 0.3841715463 0.0142537792 2986.6790 + 148 -154.1261032960 0.164E-03 0.3843201455 0.0142562612 3003.8506 + 149 -154.1260888720 0.163E-03 0.3842798068 0.0142524987 3035.9429 + 151 -154.1260714855 0.161E-03 0.3841731480 0.0142497844 3093.7002 + 156 -154.1260201704 0.157E-03 0.3835722254 0.0142509008 3099.7493 + 157 -154.1260272866 0.156E-03 0.3835727969 0.0142535838 3111.2776 + 159 -154.1260207334 0.155E-03 0.3834894491 0.0142534480 3144.6897 + 161 -154.1260298219 0.153E-03 0.3835470968 0.0142550377 3148.5736 + 163 -154.1260438964 0.152E-03 0.3836500837 0.0142566717 3151.0115 + 167 -154.1260484901 0.148E-03 0.3836681557 0.0142583723 3163.1345 + 168 -154.1260427017 0.147E-03 0.3836305360 0.0142574511 3227.9282 + 169 -154.1260248147 0.148E-03 0.3835401079 0.0142538043 3235.2981 + 170 -154.1260140605 0.147E-03 0.3834569485 0.0142526570 3242.2063 + 181 -154.1260373123 0.139E-03 0.3835750301 0.0142578629 3249.9696 + 182 -154.1260546282 0.140E-03 0.3836960614 0.0142601383 3279.7807 + 187 -154.1260757745 0.138E-03 0.3838738461 0.0142621877 3282.7645 + 188 -154.1260635126 0.138E-03 0.3837854079 0.0142606003 3294.7560 +========== ================= =========== =============== =============== ================= + n_d = 7447979 + Using pt2-matching weight in selection + # PT2 weight 0.9849801 1.015249 + # Total weight 0.9849801 1.146528 + +.. >>>>> [ RES MEM : 6.643482 GB ] [ VIRT MEM : 13.163361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12795.546295 s ] [ CPU TIME: 885356.305970 s ] <<<<< .. + +* Number of generators 4697697 + +.. >>>>> [ RES MEM : 6.643482 GB ] [ VIRT MEM : 13.163361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12795.556259 s ] [ CPU TIME: 885356.315854 s ] <<<<< .. + +* Number of selectors 4697697 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.7697198 1.299174 + # Total weight 0.7697198 1.467166 +* Correlation ratio 0.8899851140802107 + +Summary at N_det = 5266517 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.11950483 -154.05520009 +# Excit. (au) 0.00000000 0.06430474 +# Excit. (eV) 0.00000000 1.74982173 +# PT2 -0.06510640 0.00012554 -0.07083342 0.00013470 +# rPT2 -0.06429369 0.00012398 -0.06983776 0.00013280 +# +# E+PT2 -154.18461123 0.00012554 -154.12603351 0.00013470 +# E+rPT2 -154.18379851 0.00012398 -154.12503785 0.00013280 +# Excit. (au) 0.00000000 0.00017754 0.05857772 0.00018413 +# Excit. (eV) 0.00000000 0.00483122 1.59398155 0.00501048 +# ============ ============================= ============================= + + N_det = 5266517 + N_states = 2 + N_sop = 255467 + + * State 1 + < S^2 > = 9.150181641488030E-011 + E = -154.119504825043 + Variance = 0.363337228576975 + PT norm = 0.112430431572809 + PT2 = -6.510640058869871E-002 + rPT2 = -6.429368965034031E-002 + E+PT2 = -154.184611225631 +/- 1.255424400306712E-004 + E+rPT2 = -154.183798514693 +/- 1.239753173926730E-004 + + * State 2 + < S^2 > = 4.168518575065225E-010 + E = -154.055200087219 + Variance = 0.383571585238262 + PT norm = 0.119401619972596 + PT2 = -7.083341909510660E-002 + rPT2 = -6.983775983245886E-002 + E+PT2 = -154.126033506314 +/- 1.346980481879209E-004 + E+rPT2 = -154.125037847051 +/- 1.328046854072989E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.430473782387480E-002 1.74982172684078 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.857771931746691E-002 1.59398155469080 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.876066764173515E-002 1.59895983410733 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.032225617111 + Vee = 149.334629112936 + Vecp = 0.000000000000000E+000 + T = 154.128272072088 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.697277427443 + Vee = 149.142647203263 + Vecp = 0.000000000000000E+000 + T = 154.049610529916 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0717 -154.20913985 + -0.0788 -154.22812955 + -0.0818 -154.25829127 + -0.0904 -154.26481827 + -0.1118 -154.23439017 + -0.1529 -154.20766188 + -0.1966 -154.19692337 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0786 -154.14609214 0.06304771 1.71561624 + -0.0755 -154.16942156 0.05870800 1.59752655 + -0.0786 -154.21813225 0.04015902 1.09278303 + -0.0862 -154.21184750 0.05297077 1.44140870 + -0.1081 -154.16102660 0.07336357 1.99632511 + -0.1417 -154.14135253 0.06630935 1.80437004 + -0.1879 -154.13257135 0.06435202 1.75110829 + =========== =================== =================== =================== + +* Number of unique beta determinants 1067334 +* Number of unique alpha determinants 1067334 + +.. >>>>> [ RES MEM : 8.652790 GB ] [ VIRT MEM : 16.851669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13698.486583 s ] [ CPU TIME: 947946.577459 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 12703563 +* Number of threads for diagonalization 72 +* Memory(Gb) 20.00070263072848 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1193555791 0.000068 0.133E-02 -154.0550775906 0.000051 0.150E-02 + 2 -154.1248782474 0.000001 0.137E-03 -154.0611320090 0.000001 0.196E-03 + 3 -154.1249865905 0.000000 0.110E-04 -154.0612630701 0.000000 0.158E-04 + 4 -154.1250080949 0.000000 0.110E-05 -154.0612883254 0.000000 0.159E-05 + 5 -154.1250109021 0.000000 0.202E-06 -154.0612916609 0.000000 0.417E-06 + 6 -154.1250112735 0.000000 0.180E-07 -154.0612924375 0.000000 0.720E-07 + 7 -154.1250113161 0.000000 0.258E-08 -154.0612926301 0.000000 0.148E-07 + 8 -154.1250113216 0.000000 0.708E-09 -154.0612926584 0.000000 0.161E-08 + 9 -154.1250113228 0.000000 0.189E-09 -154.0612926622 0.000000 0.273E-09 + 10 -154.1250113232 0.000000 0.366E-10 -154.0612926628 0.000000 0.761E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.090366 GB ] [ VIRT MEM : 32.565598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22676.740571 s ] [ CPU TIME: 1568370.003287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.786137 GB ] [ VIRT MEM : 17.988434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22677.946561 s ] [ CPU TIME: 1568377.681390 s ] <<<<< .. + +* Energy of state 1 -154.1250113232339 +* S^2 of state 1 0.2473919786560106E-09 +* Energy of state 2 -154.0612926627861 +* S^2 of state 2 0.7629720872867032E-09 +* Saved determinants 12703563 + Using pt2-matching weight in selection + # PT2 weight 0.7697198 1.299174 + # Total weight 0.7697198 1.471542 + +.. >>>>> [ RES MEM : 8.535664 GB ] [ VIRT MEM : 14.780361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22895.129060 s ] [ CPU TIME: 1570843.444086 s ] <<<<< .. + +* Number of generators 12072738 + +.. >>>>> [ RES MEM : 8.535664 GB ] [ VIRT MEM : 14.780361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22895.155481 s ] [ CPU TIME: 1570845.342195 s ] <<<<< .. + +* Number of selectors 12072738 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1250113232339 +* PT2 Energy denominator -154.0612926627861 + +.. >>>>> [ RES MEM : 10.223133 GB ] [ VIRT MEM : 16.476181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22903.702673 s ] [ CPU TIME: 1571243.745664 s ] <<<<< .. + +* Number of generators 11951214 + +.. >>>>> [ RES MEM : 10.223133 GB ] [ VIRT MEM : 16.476181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22903.727646 s ] [ CPU TIME: 1571243.770505 s ] <<<<< .. + +* Number of selectors 11951214 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12742793 +* Number of fragmented tasks 22543 +* Number of threads for PT2 72 +* Memory (Gb) 9.772444433644415 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1855711863 0.860E-03 0.3410387288 0.0116317164 773.1308 + 4 -154.1849630027 0.888E-03 0.3379250230 0.0115019284 920.4188 + 5 -154.1854229036 0.832E-03 0.3407119887 0.0115724292 1053.3703 + 6 -154.1851067560 0.748E-03 0.3379765310 0.0115441160 1195.7295 + 7 -154.1853730970 0.713E-03 0.3395043050 0.0115831657 1286.0390 + 8 -154.1856300973 0.669E-03 0.3415881712 0.0116186539 1397.4918 + 9 -154.1854916531 0.604E-03 0.3406759293 0.0115918036 1523.3528 + 10 -154.1852191301 0.607E-03 0.3389248576 0.0115452813 1547.1979 + 11 -154.1853211572 0.531E-03 0.3396675272 0.0115562118 1633.5548 + 12 -154.1854207454 0.494E-03 0.3402180142 0.0115760802 1750.2637 + 13 -154.1853234838 0.464E-03 0.3401649662 0.0115465773 1786.3608 + 14 -154.1854083349 0.447E-03 0.3404240053 0.0115675872 1903.7017 + 15 -154.1855222254 0.431E-03 0.3410396974 0.0115924452 1977.3813 + 17 -154.1855113577 0.382E-03 0.3412765846 0.0115803087 2031.7519 + 18 -154.1855365000 0.364E-03 0.3418570087 0.0115690003 2119.9999 + 19 -154.1856193724 0.354E-03 0.3421243436 0.0115905286 2247.8341 + 20 -154.1855450510 0.344E-03 0.3418005189 0.0115750449 2355.9840 + 22 -154.1855881524 0.393E-03 0.3426608904 0.0115644137 2405.2388 + 23 -154.1854589592 0.398E-03 0.3416599957 0.0115484664 2470.3260 + 24 -154.1855375024 0.389E-03 0.3418859104 0.0115683198 2557.5443 + 25 -154.1856294986 0.384E-03 0.3428104512 0.0115729132 2607.6838 + 27 -154.1856519902 0.355E-03 0.3429198432 0.0115810457 2737.8598 + 28 -154.1856245968 0.343E-03 0.3426683201 0.0115784593 2879.8962 + 29 -154.1855596638 0.337E-03 0.3421540322 0.0115717911 2918.7119 + 30 -154.1855648454 0.326E-03 0.3421362316 0.0115733533 3009.0078 + 31 -154.1855893497 0.316E-03 0.3422540887 0.0115803460 3088.5203 + 32 -154.1858348791 0.376E-03 0.3438004803 0.0116225253 3204.3828 + 33 -154.1858777588 0.367E-03 0.3441322499 0.0116279283 3219.1658 + 34 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[ VIRT MEM : 18.232433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31279.354186 s ] [ CPU TIME: 2159373.169925 s ] <<<<< .. + +* Number of selectors 11938082 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12635732 +* Number of fragmented tasks 21725 +* Number of threads for PT2 72 +* Memory (Gb) 9.771795258447527 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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146 -154.1268229710 0.142E-03 0.3613542121 0.0129276669 6404.5000 + 147 -154.1268343158 0.141E-03 0.3614250970 0.0129292385 6416.8689 + 148 -154.1268121593 0.142E-03 0.3612765037 0.0129257193 6468.1325 + 149 -154.1268092017 0.141E-03 0.3612764675 0.0129243614 6502.1942 + 151 -154.1267857836 0.139E-03 0.3611276187 0.0129212483 6510.2941 + 152 -154.1267666588 0.139E-03 0.3609774366 0.0129189600 6569.1336 + 154 -154.1267865288 0.140E-03 0.3611039593 0.0129222428 6585.9561 + 155 -154.1267731896 0.139E-03 0.3610412415 0.0129194107 6631.6759 + 157 -154.1267500569 0.139E-03 0.3609167525 0.0129150161 6709.1876 + 158 -154.1267550093 0.138E-03 0.3609306614 0.0129164514 6715.0579 + 160 -154.1267902291 0.138E-03 0.3612277224 0.0129210687 6727.2488 + 162 -154.1267815839 0.138E-03 0.3611409070 0.0129207578 6772.0980 + 167 -154.1267910422 0.136E-03 0.3612128502 0.0129227018 6813.6998 + 168 -154.1267783174 0.136E-03 0.3611272794 0.0129207107 6831.3236 + 169 -154.1267686109 0.135E-03 0.3610633039 0.0129195491 6858.3609 + 170 -154.1267820815 0.135E-03 0.3611306919 0.0129221696 6863.5027 + 171 -154.1267774004 0.134E-03 0.3610809261 0.0129219068 6876.5663 + 172 -154.1267707666 0.134E-03 0.3610263208 0.0129215589 6896.5423 + 173 -154.1267683990 0.133E-03 0.3610147443 0.0129210401 6912.9780 + 174 -154.1267672905 0.132E-03 0.3610229153 0.0129205109 6946.5620 + 175 -154.1267835042 0.133E-03 0.3611550066 0.0129222840 6952.7415 + 176 -154.1267963148 0.133E-03 0.3612295785 0.0129244604 6967.7328 + 179 -154.1267865321 0.131E-03 0.3611641301 0.0129226968 6992.1142 + 180 -154.1267919000 0.130E-03 0.3612193455 0.0129228966 7026.1428 + 182 -154.1267801526 0.129E-03 0.3610999537 0.0129223514 7029.1624 + 185 -154.1267536266 0.127E-03 0.3608271047 0.0129210949 7050.9283 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 0.7697198 1.299174 + # Total weight 0.7697198 1.471542 + +.. >>>>> [ RES MEM : 11.500618 GB ] [ VIRT MEM : 17.910423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38371.783244 s ] [ CPU TIME: 2657485.104910 s ] <<<<< .. + +* Number of generators 12072738 + +.. >>>>> [ RES MEM : 11.500618 GB ] [ VIRT MEM : 17.910423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38371.808454 s ] [ CPU TIME: 2657485.130002 s ] <<<<< .. + +* Number of selectors 12072738 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6135458 1.629870 + # Total weight 0.6135458 1.846113 + +Summary at N_det = 12703563 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12501132 -154.06129266 +# Excit. (au) 0.00000000 0.06371866 +# Excit. (eV) 0.00000000 1.73387374 +# PT2 -0.06092594 0.00011795 -0.06546096 0.00012669 +# rPT2 -0.06022603 0.00011660 -0.06462593 0.00012507 +# +# E+PT2 -154.18593726 0.00011795 -154.12675363 0.00012669 +# E+rPT2 -154.18523735 0.00011660 -154.12591859 0.00012507 +# Excit. (au) 0.00000000 0.00016681 0.05918363 0.00017310 +# Excit. (eV) 0.00000000 0.00453923 1.61046937 0.00471024 +# ============ ============================= ============================= + + N_det = 12703563 + N_states = 2 + N_sop = 499056 + + * State 1 + < S^2 > = 2.473919786560106E-010 + E = -154.125011323234 + Variance = 0.345355040271291 + PT norm = 0.107802440601253 + PT2 = -6.092593830872700E-002 + rPT2 = -6.022602956441184E-002 + E+PT2 = -154.185937261543 +/- 1.179549611106318E-004 + E+rPT2 = -154.185237352798 +/- 1.165999108478300E-004 + + * State 2 + < S^2 > = 7.629720872867032E-010 + E = -154.061292662786 + Variance = 0.360827104701959 + PT norm = 0.113670994047762 + PT2 = -6.546096376507925E-002 + rPT2 = -6.462592604247211E-002 + E+PT2 = -154.126753626551 +/- 1.266868361064667E-004 + E+rPT2 = -154.125918588829 +/- 1.250707846305628E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.371866044781882E-002 1.73387374289842 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.918363499146657E-002 1.61046936642719 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.931876396974189E-002 1.61414641465278 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.055372799585 + Vee = 149.335038888657 + Vecp = 0.000000000000000E+000 + T = 154.145502980649 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.714470898733 + Vee = 149.137794054139 + Vecp = 0.000000000000000E+000 + T = 154.065564574763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0643 -154.20654088 + -0.0717 -154.20826642 + -0.0788 -154.22177740 + -0.0818 -154.24418644 + -0.0904 -154.25280947 + -0.1118 -154.23387024 + -0.1529 -154.21080372 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0698 -154.13683965 0.06970123 1.89666782 + -0.0786 -154.14271631 0.06555011 1.78371004 + -0.0755 -154.17686034 0.04491706 1.22225584 + -0.0786 -154.20411687 0.04006957 1.09034892 + -0.0862 -154.20495885 0.04785061 1.30208203 + -0.1081 -154.16797253 0.06589772 1.79316891 + -0.1417 -154.14694080 0.06386291 1.73779906 + =========== =================== =================== =================== + +Wall time: 10:40:04 + diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.natorb.out new file mode 100644 index 0000000..bc0e2c0 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 25/01/2021 21:03:43 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.98:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016118 s ] [ CPU TIME: 0.032551 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023147 s ] [ CPU TIME: 0.033041 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036238 s ] [ CPU TIME: 0.033956 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049464 s ] [ CPU TIME: 0.034976 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111505 s ] [ CPU TIME: 2.478575 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144471 s ] [ CPU TIME: 4.446283 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 12703563 +* Dimension of the psi arrays 12703563 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1067334 +* Number of unique alpha determinants 1067334 + Read psi_coef 12703563 2 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.449070 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.546693 s ] [ CPU TIME: 3608.937180 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 3.449184 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.559460 s ] [ CPU TIME: 3609.841991 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9848537704 9.9848537704 + 6 1.9805025817 11.9653563521 + 7 1.9804750221 13.9458313742 + 8 1.9775952491 15.9234266233 + 9 1.9759437394 17.8993703626 + 10 1.9677205461 19.8670909087 + 11 1.9676550776 21.8347459863 + 12 1.9643017718 23.7990477581 + 13 1.9066737853 25.7057215434 + 14 0.9965848652 26.7023064085 + 15 0.9941528614 27.6964592699 + 16 0.0711579052 27.7676171751 + 17 0.0211197732 27.7887369483 + 18 0.0209791490 27.8097160973 + 19 0.0187972915 27.8285133888 + 20 0.0177436044 27.8462569932 + 21 0.0153117990 27.8615687923 + 22 0.0136119251 27.8751807174 + 23 0.0135966345 27.8887773519 + 24 0.0098713619 27.8986487138 + 25 0.0080329400 27.9066816538 + 26 0.0072265170 27.9139081708 + 27 0.0071851173 27.9210932881 + 28 0.0065035462 27.9275968343 + 29 0.0062559548 27.9338527890 + 30 0.0054426026 27.9392953917 + 31 0.0050552875 27.9443506792 + 32 0.0050513940 27.9494020731 + 33 0.0046644756 27.9540665487 + 34 0.0040233100 27.9580898587 + 35 0.0033233244 27.9614131832 + 36 0.0033085793 27.9647217625 + 37 0.0024672700 27.9671890325 + 38 0.0024387619 27.9696277945 + 39 0.0024362306 27.9720640251 + 40 0.0022929679 27.9743569929 + 41 0.0022848930 27.9766418860 + 42 0.0022837227 27.9789256086 + 43 0.0016609599 27.9805865685 + 44 0.0016304918 27.9822170603 + 45 0.0013846773 27.9836017376 + 46 0.0013785189 27.9849802564 + 47 0.0012183157 27.9861985721 + 48 0.0011800911 27.9873786632 + 49 0.0011697308 27.9885483941 + 50 0.0010704356 27.9896188297 + 51 0.0010024271 27.9906212568 + 52 0.0009363415 27.9915575982 + 53 0.0009337647 27.9924913630 + 54 0.0009240998 27.9934154628 + 55 0.0007491025 27.9941645653 + 56 0.0007402209 27.9949047862 + 57 0.0005237269 27.9954285131 + 58 0.0004667838 27.9958952969 + 59 0.0004120392 27.9963073361 + 60 0.0003953755 27.9967027116 + 61 0.0003933772 27.9970960888 + 62 0.0003588157 27.9974549045 + 63 0.0003079669 27.9977628714 + 64 0.0002968114 27.9980596828 + 65 0.0002714086 27.9983310914 + 66 0.0002662613 27.9985973527 + 67 0.0002538719 27.9988512246 + 68 0.0001837167 27.9990349412 + 69 0.0001381426 27.9991730838 + 70 0.0001340904 27.9993071742 + 71 0.0001326511 27.9994398253 + 72 0.0001091883 27.9995490136 + 73 0.0001023635 27.9996513771 + 74 0.0000748995 27.9997262766 + 75 0.0000747724 27.9998010490 + 76 0.0000742408 27.9998752898 + 77 0.0000431235 27.9999184133 + 78 0.0000406503 27.9999590636 + 79 0.0000243920 27.9999834556 + 80 0.0000165444 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.582644 s ] [ CPU TIME: 3611.482024 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.583493 s ] [ CPU TIME: 3611.542789 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:58 + diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.nofci.out new file mode 100644 index 0000000..2efa22a --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.nofci.out @@ -0,0 +1,4930 @@ +Date: 25/01/2021 21:06:50 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.98:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000974 s ] [ CPU TIME: 0.130260 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002947 s ] [ CPU TIME: 0.231957 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013198 s ] [ CPU TIME: 0.822546 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024356 s ] [ CPU TIME: 1.479746 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047348 s ] [ CPU TIME: 2.830358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050252 s ] [ CPU TIME: 3.006875 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053669 s ] [ CPU TIME: 3.205991 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056567 s ] [ CPU TIME: 3.378829 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059867 s ] [ CPU TIME: 3.594080 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060989 s ] [ CPU TIME: 3.667566 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021362 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122254 s ] [ CPU TIME: 6.471359 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125062 s ] [ CPU TIME: 6.651336 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127923 s ] [ CPU TIME: 6.834134 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130218 s ] [ CPU TIME: 6.981900 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 95.3308550000000 s + wall time : 1.64203310012817 s ( x 58.0565976365267 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.071251 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.729441 s ] [ CPU TIME: 100.458597 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 42.85714 % in 3.49908494949341 s 99.6522827148438 MB + Molecular integrals provided: + Size of MO map 99.6042175292969 MB + Number of MO integrals: 5204735 + cpu time : 290.608734000000 s + wall time : 4.40339589118958 s ( x 65.9965038758966 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.108375 s ] [ CPU TIME: 389.751451 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.109780 s ] [ CPU TIME: 389.851345 s ] <<<<< .. + +* Number of determinants 1321 +* Dimension of the psi arrays 100000 + Read psi_coef 1321 2 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.135597 s ] [ CPU TIME: 391.538823 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.136212 s ] [ CPU TIME: 391.582993 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655113 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.164038 s ] [ CPU TIME: 393.268442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.194532 s ] [ CPU TIME: 395.389917 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.195154 s ] [ CPU TIME: 395.434214 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.655437 GB ] [ VIRT MEM : 5.823975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.196707 s ] [ CPU TIME: 395.536567 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.200729 s ] [ CPU TIME: 395.806418 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.201352 s ] [ CPU TIME: 395.851163 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.202782 s ] [ CPU TIME: 395.952877 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.203379 s ] [ CPU TIME: 395.995514 s ] <<<<< .. + +* Number of unique alpha determinants 661 +* Number of unique beta determinants 661 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.205897 s ] [ CPU TIME: 396.174790 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.207288 s ] [ CPU TIME: 396.273951 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.227442 s ] [ CPU TIME: 397.085162 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.228112 s ] [ CPU TIME: 397.132937 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.230778 s ] [ CPU TIME: 397.321713 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.232380 s ] [ CPU TIME: 397.434748 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.791420 s ] [ CPU TIME: 434.612966 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.792043 s ] [ CPU TIME: 434.657573 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.792646 s ] [ CPU TIME: 434.700582 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.793645 s ] [ CPU TIME: 434.770316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.793925 s ] [ CPU TIME: 434.790054 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.794571 s ] [ CPU TIME: 434.835755 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.803174 s ] [ CPU TIME: 435.443021 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.803759 s ] [ CPU TIME: 435.484765 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 661 + +.. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.804774 s ] [ CPU TIME: 435.555334 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.805910 s ] [ CPU TIME: 435.634889 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.807043 s ] [ CPU TIME: 435.714502 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.807782 s ] [ CPU TIME: 435.766982 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.808694 s ] [ CPU TIME: 435.831122 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.809285 s ] [ CPU TIME: 435.872597 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.809566 s ] [ CPU TIME: 435.892917 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1321 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3829188644886017E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6002005203 0.000000 0.455E-11 -153.5809856871 0.000000 0.913E-10 + 2 -153.6002005203 0.000000 0.137E-10 -153.5809856871 0.000000 0.825E-09 + 3 -153.6002005203 0.000000 0.110E-10 -153.5809856871 0.000000 0.618E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.064148 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.866486 s ] [ CPU TIME: 439.920226 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.064396 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.867529 s ] [ CPU TIME: 439.993127 s ] <<<<< .. + +* Energy of state 1 -153.6002005203327 +* S^2 of state 1 0.3187191958668962E-11 +* Energy of state 2 -153.5809856871442 +* S^2 of state 2 0.1565126578390978E-10 +* Saved determinants 1321 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.960160 s ] [ CPU TIME: 445.591026 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.029747 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.961060 s ] [ CPU TIME: 445.654806 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.963358 s ] [ CPU TIME: 445.817611 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.963739 s ] [ CPU TIME: 445.845194 s ] <<<<< .. + +* Number of generators 421 + +.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.964042 s ] [ CPU TIME: 445.866160 s ] <<<<< .. + +* Number of selectors 421 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6002005203327 +* PT2 Energy denominator -153.5809856871442 + +.. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.971983 s ] [ CPU TIME: 446.427820 s ] <<<<< .. + +* Number of generators 406 + +.. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.972282 s ] [ CPU TIME: 446.449932 s ] <<<<< .. + +* Number of selectors 406 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 406 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2137613900005817E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.073952 GB ] [ VIRT MEM : 7.841606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.011528 s ] [ CPU TIME: 448.597352 s ] <<<<< .. + + 3 -154.2346376505 0.151 1.4439509293 0.9048053028 3.3999 + 405 -154.3593033161 0.00 1.5881984414 1.2618278727 3.4577 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.454758 s ] [ CPU TIME: 543.715253 s ] <<<<< .. + +* Number of generators 413 + +.. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.455070 s ] [ CPU TIME: 543.737280 s ] <<<<< .. + +* Number of selectors 413 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 413 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2137648504227400E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -154.1457370200 0.153 1.3746801068 0.2927437590 2.7907 + 412 -154.2590073610 0.00 1.5717647351 0.3549957337 2.8471 +========== ================= =========== =============== =============== ================= + n_d = 1868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 1.000000 + # Total weight 1.000000 2.029747 + +.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.323331 s ] [ CPU TIME: 633.059318 s ] <<<<< .. + +* Number of generators 421 + +.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.323615 s ] [ CPU TIME: 633.079128 s ] <<<<< .. + +* Number of selectors 421 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 + # Total weight 0.5000000 3.044621 +* Correlation ratio 0.2410657633740582E-02 + +Summary at N_det = 1321 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.60020052 -153.58098569 +# Excit. (au) 0.00000000 0.01921483 +# Excit. (eV) 0.00000000 0.52286245 +# PT2 -0.75910280 0.00000000 -0.67802167 0.00000000 +# rPT2 -0.33561475 0.00000000 -0.50038657 0.00000000 +# +# E+PT2 -154.35930332 0.00000000 -154.25900736 0.00000000 +# E+rPT2 -153.93581527 0.00000000 -154.08137226 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.10029596 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 2.72919302 0.00000000 +# ============ ============================= ============================= + + N_det = 1321 + N_states = 2 + N_sop = 661 + + * State 1 + < S^2 > = 3.187191958668962E-012 + E = -153.600200520333 + Variance = 1.58819844137927 + PT norm = 1.12331112017885 + PT2 = -0.759102795722414 + rPT2 = -0.335614749857333 + E+PT2 = -154.359303316055 +/- 0.000000000000000E+000 + E+rPT2 = -153.935815270190 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.565126578390978E-011 + E = -153.580985687144 + Variance = 1.57176473507152 + PT norm = 0.595815184148697 + PT2 = -0.678021673823293 + rPT2 = -0.500386574643158 + E+PT2 = -154.259007360967 +/- 0.000000000000000E+000 + E+rPT2 = -154.081372261787 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.921483318855621E-002 0.522862447290372 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.100295955087677 2.72919301540960 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -0.145556991597260 -3.96080903226859 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.326788 s ] [ CPU TIME: 633.290298 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.995509470463 + Vee = 149.510204448245 + Vecp = 0.000000000000000E+000 + T = 153.435284894841 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.440895427178 + Vee = 149.772190043652 + Vecp = 0.000000000000000E+000 + T = 153.637900089336 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.353881 s ] [ CPU TIME: 635.133274 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.356878 s ] [ CPU TIME: 635.329928 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.359543 s ] [ CPU TIME: 635.508708 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.376128 s ] [ CPU TIME: 636.625670 s ] <<<<< .. + +* Number of unique alpha determinants 1060 +* Number of unique beta determinants 1060 + +.. >>>>> [ RES MEM : 1.098030 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.407683 s ] [ CPU TIME: 638.827414 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3200 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7499832659959793E-02 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.6003464673 0.000128 0.180E+02 -153.5810719576 0.000075 0.180E+00 + 2 -153.7511062032 0.000040 0.632E-02 -153.6949108626 0.000412 0.222E+00 + 3 -153.7939087751 0.000845 0.109E-01 -153.7558472436 0.000006 0.366E-03 + 4 -153.8044174640 0.000103 0.551E-03 -153.7562074522 0.000003 0.356E-04 + 5 -153.8051562917 0.000017 0.627E-04 -153.7562531176 0.000002 0.504E-05 + 6 -153.8052573440 0.000005 0.111E-04 -153.7562611933 0.000002 0.104E-05 + 7 -153.8052707498 0.000001 0.124E-05 -153.7562625014 0.000000 0.323E-06 + 8 -153.8052721399 0.000000 0.113E-06 -153.7562628297 0.000000 0.511E-07 + 9 -153.8052722978 0.000000 0.144E-07 -153.7562629091 0.000000 0.656E-08 + 10 -153.8052723190 0.000000 0.160E-08 -153.7562629187 0.000000 0.727E-09 + 11 -153.8052723214 0.000000 0.249E-09 -153.7562629197 0.000000 0.104E-09 + 12 -153.8052723217 0.000000 0.381E-10 -153.7562629199 0.000000 0.153E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.987140 s ] [ CPU TIME: 679.724983 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.987490 s ] [ CPU TIME: 679.750862 s ] <<<<< .. + +* Energy of state 1 -153.8052723217416 +* S^2 of state 1 0.1160112843546748E-11 +* Energy of state 2 -153.7562629198887 +* S^2 of state 2 0.4047729361604476E-11 +* Saved determinants 3200 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 + # Total weight 0.5000000 2.812987 + +.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.130133 s ] [ CPU TIME: 687.516742 s ] <<<<< .. + +* Number of generators 2272 + +.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.130419 s ] [ CPU TIME: 687.538114 s ] <<<<< .. + +* Number of selectors 2272 +* Number of comb teeth 65 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8052723217416 +* PT2 Energy denominator -153.7562629198887 + +.. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.141396 s ] [ CPU TIME: 688.323482 s ] <<<<< .. + +* Number of generators 2213 + +.. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.141676 s ] [ CPU TIME: 688.344104 s ] <<<<< .. + +* Number of selectors 2213 +* Number of comb teeth 33 +* pt2_n_tasks_max 1 +* Number of tasks 2213 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4202182780951261E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1964713330 0.328E-03 1.2023626540 0.1398606562 5.7659 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.139610 s ] [ CPU TIME: 1094.669753 s ] <<<<< .. + +* Number of generators 2269 + +.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.139897 s ] [ CPU TIME: 1094.688983 s ] <<<<< .. + +* Number of selectors 2269 +* Number of comb teeth 45 +* pt2_n_tasks_max 1 +* Number of tasks 2269 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4202495377510786E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1372549855 0.235E-03 1.1730326115 0.1353890674 4.4923 +========== ================= =========== =============== =============== ================= + n_d = 4525 + Using pt2-matching weight in selection + # PT2 weight 0.5000000 1.500000 + # Total weight 0.5000000 2.812987 + +.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.841165 s ] [ CPU TIME: 1416.960454 s ] <<<<< .. + +* Number of generators 2272 + +.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.841459 s ] [ CPU TIME: 1416.982473 s ] <<<<< .. + +* Number of selectors 2272 +* Number of comb teeth 65 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.5224886 1.435438 + # Total weight 0.5224886 2.691912 +* Correlation ratio 0.3749425765160437 + +Summary at N_det = 3200 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.80527232 -153.75626292 +# Excit. (au) 0.00000000 0.04900940 +# Excit. (eV) 0.00000000 1.33361427 +# PT2 -0.39123384 0.00000429 -0.38124443 0.00000412 +# rPT2 -0.34322210 0.00000377 -0.33575420 0.00000363 +# +# E+PT2 -154.19650616 0.00000429 -154.13750735 0.00000412 +# E+rPT2 -154.14849442 0.00000377 -154.09201712 0.00000363 +# Excit. (au) 0.00000000 0.00000607 0.05899881 0.00000595 +# Excit. (eV) 0.00000000 0.00016516 1.60543994 0.00016195 +# ============ ============================= ============================= + + N_det = 3200 + N_states = 2 + N_sop = 973 + + * State 1 + < S^2 > = 1.160112843546748E-012 + E = -153.805272321742 + Variance = 1.20215400362440 + PT norm = 0.374012491649676 + PT2 = -0.391233839891646 + rPT2 = -0.343222098592520 + E+PT2 = -154.196506161633 +/- 4.291687625918055E-006 + E+rPT2 = -154.148494420334 +/- 3.765016936876163E-006 + + * State 2 + < S^2 > = 4.047729361604476E-012 + E = -153.756262919889 + Variance = 1.17352092124563 + PT norm = 0.368085221628512 + PT2 = -0.381244434727031 + rPT2 = -0.335754196439622 + E+PT2 = -154.137507354616 +/- 4.123367322502679E-006 + E+rPT2 = -154.092017116328 +/- 3.631365485986790E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.900940185288505E-002 1.33361427297211 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.899880701750054E-002 1.60543993911719 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.647730400579576E-002 1.53682632053344 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.043855658222 + Vee = 149.824716983912 + Vecp = 0.000000000000000E+000 + T = 153.964046745524 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.567736995713 + Vee = 149.555690230461 + Vecp = 0.000000000000000E+000 + T = 153.805964238318 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3356 -144.55301158 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.5004 -154.11372642 -9.56071484 -260.16040370 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2120 +* Number of unique beta determinants 2120 + +.. >>>>> [ RES MEM : 1.164501 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.930617 s ] [ CPU TIME: 1423.295448 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 7737 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1664822176098824E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8052724529 0.000000 0.854E-02 -153.7562665105 0.000003 0.472E-01 + 2 -153.8566423477 0.000011 0.591E-02 -153.8221444079 0.000001 0.332E-03 + 3 -153.8592977562 0.000003 0.442E-03 -153.8224359183 0.000000 0.304E-04 + 4 -153.8596673336 0.000000 0.161E-04 -153.8224560260 0.000000 0.359E-05 + 5 -153.8596887613 0.000000 0.147E-05 -153.8224580863 0.000000 0.369E-06 + 6 -153.8596909433 0.000000 0.221E-06 -153.8224584861 0.000000 0.503E-07 + 7 -153.8596913122 0.000000 0.351E-07 -153.8224585573 0.000000 0.874E-08 + 8 -153.8596913769 0.000000 0.399E-08 -153.8224585657 0.000000 0.147E-08 + 9 -153.8596913855 0.000000 0.599E-09 -153.8224585667 0.000000 0.134E-09 + 10 -153.8596913864 0.000000 0.782E-10 -153.8224585669 0.000000 0.171E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.175671 GB ] [ VIRT MEM : 8.073017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.205219 s ] [ CPU TIME: 1442.740625 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.205724 s ] [ CPU TIME: 1442.778034 s ] <<<<< .. + +* Energy of state 1 -153.8596913864328 +* S^2 of state 1 0.7038731760232402E-11 +* Energy of state 2 -153.8224585668951 +* S^2 of state 2 0.8382710913004364E-11 +* Saved determinants 7737 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5224886 1.435438 + # Total weight 0.9982477 1.435438 + +.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.532136 s ] [ CPU TIME: 1459.655524 s ] <<<<< .. + +* Number of generators 6778 + +.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.532435 s ] [ CPU TIME: 1459.677704 s ] <<<<< .. + +* Number of selectors 6778 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8596913864328 +* PT2 Energy denominator -153.8224585668951 + +.. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.541807 s ] [ CPU TIME: 1460.340237 s ] <<<<< .. + +* Number of generators 6761 + +.. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.542125 s ] [ CPU TIME: 1460.363084 s ] <<<<< .. + +* Number of selectors 6761 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* Number of tasks 6761 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9188093420118093E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1212196247 0.282E-03 0.9231666882 0.0803146673 4.9519 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.798077 s ] [ CPU TIME: 1825.669234 s ] <<<<< .. + +* Number of generators 6640 + +.. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.798384 s ] [ CPU TIME: 1825.692592 s ] <<<<< .. + +* Number of selectors 6640 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 +* Number of tasks 6640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9187370091676712E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1878001216 0.295E-03 1.1490257644 0.1271591622 6.4436 +========== ================= =========== =============== =============== ================= + n_d = 10941 + Using pt2-matching weight in selection + # PT2 weight 0.5224886 1.435438 + # Total weight 0.9982477 1.435438 + +.. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.535583 s ] [ CPU TIME: 2291.697018 s ] <<<<< .. + +* Number of generators 6778 + +.. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.535885 s ] [ CPU TIME: 2291.719904 s ] <<<<< .. + +* Number of selectors 6778 +* Number of comb teeth 100 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 0.2929199 2.153157 + # Total weight 0.5596421 2.153157 +* Correlation ratio 0.5178301258030733 + +Summary at N_det = 7737 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.85969139 -153.82245857 +# Excit. (au) 0.00000000 0.03723282 +# Excit. (eV) 0.00000000 1.01315702 +# PT2 -0.26187191 0.00014788 -0.36564414 0.00000608 +# rPT2 -0.24237625 0.00013687 -0.32437096 0.00000540 +# +# E+PT2 -154.12156329 0.00014788 -154.18810271 0.00000608 +# E+rPT2 -154.10206763 0.00013687 -154.14682953 0.00000540 +# Excit. (au) 0.00000000 0.00020913 -0.06653941 0.00014800 +# Excit. (eV) 0.00000000 0.00569081 -1.81063041 0.00402742 +# ============ ============================= ============================= + + N_det = 7737 + N_states = 2 + N_sop = 1425 + + * State 1 + < S^2 > = 7.038731760232402E-012 + E = -153.859691386433 + Variance = 0.923812590953277 + PT norm = 0.283611588014368 + PT2 = -0.261871907668606 + rPT2 = -0.242376245231746 + E+PT2 = -154.121563294101 +/- 1.478796644040966E-004 + E+rPT2 = -154.102067631665 +/- 1.368704192958096E-004 + + * State 2 + < S^2 > = 8.382710913004364E-012 + E = -153.822458566895 + Variance = 1.15029131491773 + PT norm = 0.356708120129854 + PT2 = -0.365644142152236 + rPT2 = -0.324370959704866 + E+PT2 = -154.188102709047 +/- 6.083857066588154E-006 + E+rPT2 = -154.146829526600 +/- 5.397123399216914E-006 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.723281953762125E-002 1.01315702051245 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -6.653941494600918E-002 -1.81063041237643 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -4.476189493550464E-002 -1.21803367750657 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.700457753723 + Vee = 149.487478248211 + Vecp = 0.000000000000000E+000 + T = 153.903468512034 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.055732214160 + Vee = 149.797515017962 + Vecp = 0.000000000000000E+000 + T = 153.985939022259 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3432 -153.99048396 + -0.3356 -154.21145247 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3358 -155.70873626 -1.71825230 -46.75604495 + -0.5004 -154.19909121 0.01236125 0.33636697 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3615 +* Number of unique beta determinants 3615 + +.. >>>>> [ RES MEM : 1.349846 GB ] [ VIRT MEM : 8.230164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.658161 s ] [ CPU TIME: 2300.456164 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 18684 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3558263182640076E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -153.8596947643 0.000002 0.139E-01 -153.8225254534 0.000047 0.797E-01 + 2 -154.0001702128 0.000016 0.105E-01 -153.8912768791 0.000002 0.869E-03 + 3 -154.0070411065 0.000006 0.806E-03 -153.8917471411 0.000001 0.134E-03 + 4 -154.0081810848 0.000003 0.110E-03 -153.8918347473 0.000000 0.638E-05 + 5 -154.0083582384 0.000001 0.130E-04 -153.8918476894 0.000000 0.142E-05 + 6 -154.0083780027 0.000001 0.917E-06 -153.8918502616 0.000000 0.164E-06 + 7 -154.0083794828 0.000000 0.750E-07 -153.8918505307 0.000000 0.144E-07 + 8 -154.0083796202 0.000000 0.581E-08 -153.8918505564 0.000000 0.126E-08 + 9 -154.0083796309 0.000000 0.413E-09 -153.8918505583 0.000000 0.117E-09 + 10 -154.0083796317 0.000000 0.327E-10 -153.8918505585 0.000000 0.105E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.386127 GB ] [ VIRT MEM : 8.468056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.484834 s ] [ CPU TIME: 2359.696672 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.377090 GB ] [ VIRT MEM : 8.455078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.486588 s ] [ CPU TIME: 2359.823385 s ] <<<<< .. + +* Energy of state 1 -154.0083796316769 +* S^2 of state 1 0.4023317160477277E-10 +* Energy of state 2 -153.8918505585328 +* S^2 of state 2 0.1233694072241743E-10 +* Saved determinants 18684 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.2929199 2.153157 + # Total weight 0.2929199 4.111541 + +.. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.092895 s ] [ CPU TIME: 2391.422417 s ] <<<<< .. + +* Number of generators 17671 + +.. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.093239 s ] [ CPU TIME: 2391.447594 s ] <<<<< .. + +* Number of selectors 17671 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0083796316769 +* PT2 Energy denominator -153.8918505585328 + +.. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.110372 s ] [ CPU TIME: 2392.677355 s ] <<<<< .. + +* Number of generators 17297 + +.. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.110684 s ] [ CPU TIME: 2392.700574 s ] <<<<< .. + +* Number of selectors 17297 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 17585 +* Number of fragmented tasks 288 +* Number of threads for PT2 72 +* Memory (Gb) 0.2121960192546248 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1674450365 0.334E-03 0.6545265524 0.0417017063 6.7247 + 19 -154.1674194249 0.156E-03 0.6547751439 0.0416840459 7.9411 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.867086 s ] [ CPU TIME: 3008.863915 s ] <<<<< .. + +* Number of generators 17605 + +.. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.867417 s ] [ CPU TIME: 3008.888528 s ] <<<<< .. + +* Number of selectors 17605 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 17860 +* Number of fragmented tasks 255 +* Number of threads for PT2 72 +* Memory (Gb) 0.2122112749144435 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1149305584 0.492E-03 0.8282071613 0.0649021471 5.1216 + 12 -154.1158142159 0.247E-03 0.8330471079 0.0650499215 6.1236 + 17 -154.1158949047 0.211E-03 0.8333789174 0.0650741925 7.4066 +========== ================= =========== =============== =============== ================= + n_d = 26423 + Using pt2-matching weight in selection + # PT2 weight 0.2929199 2.153157 + # Total weight 0.2929199 4.111541 + +.. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.456225 s ] [ CPU TIME: 3544.480155 s ] <<<<< .. + +* Number of generators 17671 + +.. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.456515 s ] [ CPU TIME: 3544.503094 s ] <<<<< .. + +* Number of selectors 17671 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 0.3105295 2.153157 + # Total weight 0.3105295 4.111541 +* Correlation ratio 0.7280953207053784 + +Summary at N_det = 18684 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.00837963 -153.89185056 +# Excit. (au) 0.00000000 0.11652907 +# Excit. (eV) 0.00000000 3.17091883 +# PT2 -0.15910414 0.00012893 -0.22404435 0.00021073 +# rPT2 -0.15273595 0.00012377 -0.21035562 0.00019786 +# +# E+PT2 -154.16748377 0.00012893 -154.11589490 0.00021073 +# E+rPT2 -154.16111558 0.00012377 -154.10220618 0.00019786 +# Excit. (au) 0.00000000 0.00018233 0.05158886 0.00024704 +# Excit. (eV) 0.00000000 0.00496147 1.40380506 0.00672236 +# ============ ============================= ============================= + + N_det = 18684 + N_states = 2 + N_sop = 3282 + + * State 1 + < S^2 > = 4.023317160477277E-011 + E = -154.008379631677 + Variance = 0.655229612191274 + PT norm = 0.204191408607837 + PT2 = -0.159104137827223 + rPT2 = -0.152735945263649 + E+PT2 = -154.167483769504 +/- 1.289272337405113E-004 + E+rPT2 = -154.161115576941 +/- 1.237668811415098E-004 + + * State 2 + < S^2 > = 1.233694072241743E-011 + E = -153.891850558533 + Variance = 0.833378917355876 + PT norm = 0.255096437617369 + PT2 = -0.224044346151537 + rPT2 = -0.210355623798177 + E+PT2 = -154.115894904684 +/- 2.107310177424323E-004 + E+rPT2 = -154.102206182331 +/- 1.978557167465926E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.116529073144108 3.17091882956830 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.158886481979377E-002 1.40380506288623 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.890939460959999E-002 1.60300690262116 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.196264847298 + Vee = 149.611140728771 + Vecp = 0.000000000000000E+000 + T = 154.126924879805 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.720277513262 + Vee = 149.451693041188 + Vecp = 0.000000000000000E+000 + T = 153.926914306497 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2424 -154.26172595 + -0.3432 -154.15084474 + -0.3356 -154.24821388 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3244 -154.01987716 0.24184879 6.58104333 + -0.3358 -154.08164414 0.06920060 1.88304504 + -0.5004 -154.13792381 0.11029006 3.00114662 + =========== =================== =================== =================== + +* Number of unique alpha determinants 8060 +* Number of unique beta determinants 8060 + +.. >>>>> [ RES MEM : 1.747677 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.709834 s ] [ CPU TIME: 3562.635516 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 45099 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8374551311135292E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0083796276 0.000000 0.253E-03 -153.8912158419 0.000365 0.314E-01 + 2 -154.0095949512 0.000001 0.928E-04 -153.9787491608 0.000024 0.307E-02 + 3 -154.0096743573 0.000000 0.113E-04 -153.9808913297 0.000005 0.344E-03 + 4 -154.0096864228 0.000000 0.373E-06 -153.9812222996 0.000001 0.118E-04 + 5 -154.0096871867 0.000000 0.343E-07 -153.9812451081 0.000000 0.149E-05 + 6 -154.0096872638 0.000000 0.408E-08 -153.9812481921 0.000000 0.231E-06 + 7 -154.0096872730 0.000000 0.448E-09 -153.9812486744 0.000000 0.231E-07 + 8 -154.0096872740 0.000000 0.536E-10 -153.9812487213 0.000000 0.222E-08 + 9 -154.0096872741 0.000000 0.821E-11 -153.9812487259 0.000000 0.253E-09 + 10 -154.0096872741 0.000000 0.115E-11 -153.9812487264 0.000000 0.331E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.799366 GB ] [ VIRT MEM : 8.707661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.737488 s ] [ CPU TIME: 3708.215319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.777218 GB ] [ VIRT MEM : 8.676891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.740849 s ] [ CPU TIME: 3708.457326 s ] <<<<< .. + +* Energy of state 1 -154.0096872741194 +* S^2 of state 1 0.4513705920877384E-11 +* Energy of state 2 -153.9812487263937 +* S^2 of state 2 0.1064393230060097E-09 +* Saved determinants 45099 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.3105295 2.153157 + # Total weight 0.3105295 4.164859 + +.. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.600429 s ] [ CPU TIME: 3746.211324 s ] <<<<< .. + +* Number of generators 43757 + +.. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.600860 s ] [ CPU TIME: 3746.243267 s ] <<<<< .. + +* Number of selectors 43757 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0096872741194 +* PT2 Energy denominator -153.9812487263937 + +.. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.629431 s ] [ CPU TIME: 3748.294143 s ] <<<<< .. + +* Number of generators 42811 + +.. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.629804 s ] [ CPU TIME: 3748.321798 s ] <<<<< .. + +* Number of selectors 42811 +* Number of comb teeth 94 +* pt2_n_tasks_max 5 +* Number of tasks 46077 +* Number of fragmented tasks 2393 +* Number of threads for PT2 72 +* Memory (Gb) 0.5025412588194013 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1675773858 0.127E-02 0.6544348057 0.0411520551 5.2142 + 4 -154.1669887334 0.113E-02 0.6511513433 0.0410390901 6.4903 + 6 -154.1670454145 0.707E-03 0.6504276601 0.0410901245 7.6363 + 7 -154.1670259337 0.561E-03 0.6499554175 0.0411084530 8.7195 + 12 -154.1669218015 0.276E-03 0.6496118423 0.0410770125 9.8496 + 14 -154.1671525805 0.310E-03 0.6510104087 0.0411175077 11.4521 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.291159 s ] [ CPU TIME: 4572.512090 s ] <<<<< .. + +* Number of generators 43670 + +.. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.291536 s ] [ CPU TIME: 4572.539824 s ] <<<<< .. + +* Number of selectors 43670 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 49019 +* Number of fragmented tasks 4290 +* Number of threads for PT2 72 +* Memory (Gb) 0.5025839019566775 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1131181021 0.147E-02 0.5658771468 0.0330974600 4.9874 + 4 -154.1138027354 0.123E-02 0.5693363588 0.0332266480 6.4289 + 7 -154.1137388174 0.677E-03 0.5691909419 0.0332131947 8.5147 + 10 -154.1136320739 0.435E-03 0.5680659961 0.0332171868 9.5377 + 13 -154.1136152884 0.357E-03 0.5681549071 0.0331988242 11.8982 + 19 -154.1133027694 0.287E-03 0.5669432959 0.0331214439 13.3729 + 24 -154.1132660724 0.254E-03 0.5665954913 0.0331172603 14.6057 + 27 -154.1132601938 0.235E-03 0.5665003017 0.0331175466 15.8498 +========== ================= =========== =============== =============== ================= + n_d = 63779 + Using pt2-matching weight in selection + # PT2 weight 0.3105295 2.153157 + # Total weight 0.3105295 4.164859 + +.. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.176861 s ] [ CPU TIME: 5769.227498 s ] <<<<< .. + +* Number of generators 43757 + +.. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.177272 s ] [ CPU TIME: 5769.257537 s ] <<<<< .. + +* Number of selectors 43757 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 0.4177564 1.600499 + # Total weight 0.4177564 3.095851 +* Correlation ratio 0.7302899642678434 + +Summary at N_det = 45099 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.00968727 -153.98124873 +# Excit. (au) 0.00000000 0.02843855 +# Excit. (eV) 0.00000000 0.77385260 +# PT2 -0.15776851 0.00031297 -0.13197926 0.00023356 +# rPT2 -0.15153080 0.00030060 -0.12774910 0.00022608 +# +# E+PT2 -154.16745579 0.00031297 -154.11322799 0.00023356 +# E+rPT2 -154.16121808 0.00030060 -154.10899782 0.00022608 +# Excit. (au) 0.00000000 0.00044261 0.05422780 0.00039052 +# Excit. (eV) 0.00000000 0.01204394 1.47561411 0.01062646 +# ============ ============================= ============================= + + N_det = 45099 + N_states = 2 + N_sop = 5498 + + * State 1 + < S^2 > = 4.513705920877384E-012 + E = -154.009687274119 + Variance = 0.652908437537400 + PT norm = 0.202890694361830 + PT2 = -0.157768511741367 + rPT2 = -0.151530801768272 + E+PT2 = -154.167455785861 +/- 3.129699546218655E-004 + E+rPT2 = -154.161218075888 +/- 3.005960291428436E-004 + + * State 2 + < S^2 > = 1.064393230060097E-010 + E = -153.981248726394 + Variance = 0.566321691273104 + PT norm = 0.181969946418932 + PT2 = -0.131979261771105 + rPT2 = -0.127749098043822 + E+PT2 = -154.113227988165 +/- 2.335633571573388E-004 + E+rPT2 = -154.108997824437 +/- 2.260772473836469E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.843854772572740E-002 0.773852602067536 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.422779769598904E-002 1.47561411209017 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.222025145016573E-002 1.42098597491930 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.190686947534 + Vee = 149.605679614984 + Vecp = 0.000000000000000E+000 + T = 154.125500451387 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.810771429540 + Vee = 149.371555666651 + Vecp = 0.000000000000000E+000 + T = 154.008147429450 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1527 -154.17410596 + -0.2424 -154.26078363 + -0.3432 -154.16743595 + -0.3356 -154.25167976 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2104 -154.11950094 0.05460502 1.48587872 + -0.3244 -154.07416545 0.18661819 5.07814146 + -0.3358 -154.09865263 0.06878332 1.87169008 + -0.5004 -154.12363592 0.12804384 3.48425164 + =========== =================== =================== =================== + +* Number of unique beta determinants 17398 +* Number of unique alpha determinants 17398 + +.. >>>>> [ RES MEM : 2.281158 GB ] [ VIRT MEM : 9.043354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.851094 s ] [ CPU TIME: 5817.480791 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 108882 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1959206424653530 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0096873473 0.000000 0.964E-02 -153.9812495193 0.000001 0.117E-01 + 2 -154.0428220739 0.000001 0.409E-03 -154.0195348479 0.000001 0.444E-03 + 3 -154.0434696978 0.000000 0.103E-03 -154.0206428110 0.000000 0.675E-04 + 4 -154.0435467686 0.000000 0.100E-04 -154.0207135362 0.000000 0.151E-04 + 5 -154.0435597648 0.000000 0.123E-05 -154.0207264626 0.000000 0.899E-06 + 6 -154.0435622309 0.000000 0.204E-06 -154.0207281685 0.000000 0.110E-06 + 7 -154.0435625655 0.000000 0.154E-07 -154.0207284161 0.000000 0.182E-07 + 8 -154.0435625947 0.000000 0.141E-08 -154.0207284570 0.000000 0.290E-08 + 9 -154.0435625973 0.000000 0.150E-09 -154.0207284636 0.000000 0.524E-09 + 10 -154.0435625976 0.000000 0.354E-10 -154.0207284648 0.000000 0.932E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.397320 GB ] [ VIRT MEM : 9.180641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.321792 s ] [ CPU TIME: 6280.897521 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.343861 GB ] [ VIRT MEM : 9.107391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.329016 s ] [ CPU TIME: 6281.409853 s ] <<<<< .. + +* Energy of state 1 -154.0435625975928 +* S^2 of state 1 0.1185924402606814E-09 +* Energy of state 2 -154.0207284647670 +* S^2 of state 2 0.5270171535871183E-11 +* Saved determinants 108882 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.4177564 1.600499 + # Total weight 0.4177564 3.120774 + +.. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.107777 s ] [ CPU TIME: 6333.695152 s ] <<<<< .. + +* Number of generators 106735 + +.. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.108821 s ] [ CPU TIME: 6333.769591 s ] <<<<< .. + +* Number of selectors 106735 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.0435625975928 +* PT2 Energy denominator -154.0207284647670 + +.. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.227056 s ] [ CPU TIME: 6342.143120 s ] <<<<< .. + +* Number of generators 104398 + +.. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.228084 s ] [ CPU TIME: 6342.216612 s ] <<<<< .. + +* Number of selectors 104398 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 113834 +* Number of fragmented tasks 3374 +* Number of threads for PT2 72 +* Memory (Gb) 1.203575057759881 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1665540738 0.652E-03 0.5358364454 0.0305957058 11.2249 + 4 -154.1668715010 0.540E-03 0.5377997594 0.0306463414 12.2735 + 6 -154.1671931407 0.467E-03 0.5394688461 0.0307145984 14.3600 + 7 -154.1674207632 0.497E-03 0.5403741728 0.0307681047 16.2140 + 9 -154.1669181230 0.495E-03 0.5378131620 0.0306634833 17.2856 + 12 -154.1668636500 0.314E-03 0.5371280923 0.0306686432 20.5329 + 19 -154.1667318135 0.300E-03 0.5365615061 0.0306463748 24.3099 + 24 -154.1667534082 0.301E-03 0.5369096831 0.0306418452 25.3499 + 28 -154.1668597748 0.250E-03 0.5375571213 0.0306586872 27.0669 + 30 -154.1668787224 0.238E-03 0.5372189152 0.0306784021 28.1827 + 32 -154.1668046277 0.232E-03 0.5369138560 0.0306593717 29.3090 + 37 -154.1668059275 0.201E-03 0.5367646638 0.0306648598 31.4220 + 39 -154.1668249806 0.196E-03 0.5369321600 0.0306660923 32.5761 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.104464 s ] [ CPU TIME: 8742.344129 s ] <<<<< .. + +* Number of generators 106517 + +.. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.105481 s ] [ CPU TIME: 8742.416778 s ] <<<<< .. + +* Number of selectors 106517 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 122447 +* Number of fragmented tasks 6381 +* Number of threads for PT2 72 +* Memory (Gb) 1.203679809682071 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1140744223 0.858E-03 0.4369885131 0.0213822895 10.6925 + 5 -154.1141539749 0.544E-03 0.4377669468 0.0213738661 12.0758 + 6 -154.1143000014 0.380E-03 0.4379783011 0.0214284854 13.7002 + 8 -154.1145717784 0.501E-03 0.4393452438 0.0214811542 16.0203 + 9 -154.1146677568 0.428E-03 0.4399783541 0.0214915062 17.3041 + 12 -154.1147062219 0.380E-03 0.4404180434 0.0215013064 19.3901 + 14 -154.1146433191 0.315E-03 0.4397091829 0.0214989633 20.6211 + 17 -154.1146919282 0.258E-03 0.4398113108 0.0215108965 21.7822 + 19 -154.1146689076 0.246E-03 0.4397002163 0.0215025278 23.6870 + 22 -154.1145510252 0.231E-03 0.4388040348 0.0214901940 26.3861 + 28 -154.1145891680 0.210E-03 0.4387608074 0.0215098159 28.9371 + 30 -154.1147145616 0.220E-03 0.4395419678 0.0215313469 30.0395 + 32 -154.1146616459 0.202E-03 0.4391926209 0.0215243636 31.8491 + 33 -154.1146555021 0.196E-03 0.4391538022 0.0215239922 33.5506 + 35 -154.1147394864 0.191E-03 0.4397862262 0.0215338187 34.8602 + 42 -154.1148296291 0.175E-03 0.4406487604 0.0215408687 36.3981 + 44 -154.1148703211 0.170E-03 0.4408288160 0.0215499668 37.4051 + 48 -154.1149124792 0.145E-03 0.4410861894 0.0215562217 38.8893 + 51 -154.1149568084 0.146E-03 0.4413363196 0.0215631484 41.3120 +========== ================= =========== =============== =============== ================= + n_d = 153982 + Using pt2-matching weight in selection + # PT2 weight 0.4177564 1.600499 + # Total weight 0.4177564 3.120774 + +.. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.968463 s ] [ CPU TIME: 11708.937592 s ] <<<<< .. + +* Number of generators 106735 + +.. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.969031 s ] [ CPU TIME: 11708.978292 s ] <<<<< .. + +* Number of selectors 106735 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.117744 0.6380749 + # Total weight 1.117744 1.244166 +* Correlation ratio 0.7880124881566726 + +Summary at N_det = 108882 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.04356260 -154.02072846 +# Excit. (au) 0.00000000 0.02283413 +# Excit. (eV) 0.00000000 0.62134865 +# PT2 -0.12315104 0.00018753 -0.09426060 0.00014666 +# rPT2 -0.11948941 0.00018195 -0.09227033 0.00014356 +# +# E+PT2 -154.16671364 0.00018753 -154.11498906 0.00014666 +# E+rPT2 -154.16305201 0.00018195 -154.11299880 0.00014356 +# Excit. (au) 0.00000000 0.00026520 0.05172458 0.00023806 +# Excit. (eV) 0.00000000 0.00721660 1.40749802 0.00647806 +# ============ ============================= ============================= + + N_det = 108882 + N_states = 2 + N_sop = 11330 + + * State 1 + < S^2 > = 1.185924402606814E-010 + E = -154.043562597593 + Variance = 0.536308110654523 + PT norm = 0.175054300632792 + PT2 = -0.123151044123240 + rPT2 = -0.119489409676870 + E+PT2 = -154.166713641716 +/- 1.875281898732863E-004 + E+rPT2 = -154.163052007270 +/- 1.819524378803237E-004 + + * State 2 + < S^2 > = 5.270171535871183E-012 + E = -154.020728464767 + Variance = 0.441482509515520 + PT norm = 0.146867084160781 + PT2 = -9.426059850625297E-002 + rPT2 = -9.227033292349253E-002 + E+PT2 = -154.114989063273 +/- 1.466550466426118E-004 + E+rPT2 = -154.112998797691 +/- 1.435584983870694E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.283413282574998E-002 0.621348645281794 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.172457844273741E-002 1.40749802010978 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.005320957911863E-002 1.36201773902791 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.159062423700 + Vee = 149.533952135470 + Vecp = 0.000000000000000E+000 + T = 154.131728083592 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.840999443900 + Vee = 149.327336415589 + Vecp = 0.000000000000000E+000 + T = 154.043114956499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1515 -154.16989114 + -0.1527 -154.16995643 + -0.2424 -154.23769387 + -0.3432 -154.17345811 + -0.3356 -154.24154121 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1277 -154.12340421 0.04648693 1.26497436 + -0.2104 -154.12094647 0.04900996 1.33362939 + -0.3244 -154.09053876 0.14715511 4.00429613 + -0.3358 -154.10564151 0.06781660 1.84538430 + -0.5004 -154.12065351 0.12088770 3.28952322 + =========== =================== =================== =================== + +* Number of unique beta determinants 35811 +* Number of unique alpha determinants 35811 + +.. >>>>> [ RES MEM : 3.028057 GB ] [ VIRT MEM : 9.537197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.036040 s ] [ CPU TIME: 11856.629293 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 262758 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4543863683938980 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0433058119 0.000109 0.911E-02 -154.0206796657 0.000027 0.434E-02 + 2 -154.0726522434 0.000007 0.181E-02 -154.0346371821 0.000001 0.441E-03 + 3 -154.0740651449 0.000001 0.255E-03 -154.0351245210 0.000000 0.102E-03 + 4 -154.0746130905 0.000001 0.201E-03 -154.0352157775 0.000000 0.858E-05 + 5 -154.0749647156 0.000000 0.692E-04 -154.0352305579 0.000000 0.941E-06 + 6 -154.0750461369 0.000000 0.724E-05 -154.0352326720 0.000000 0.160E-06 + 7 -154.0750565632 0.000000 0.757E-06 -154.0352330504 0.000000 0.348E-07 + 8 -154.0750578418 0.000000 0.722E-07 -154.0352331288 0.000000 0.637E-08 + 9 -154.0750580033 0.000000 0.995E-08 -154.0352331452 0.000000 0.143E-08 + 10 -154.0750580271 0.000000 0.135E-08 -154.0352331483 0.000000 0.261E-09 + 11 -154.0750580302 0.000000 0.159E-09 -154.0352331489 0.000000 0.487E-10 + 12 -154.0750580305 0.000000 0.182E-10 -154.0352331490 0.000000 0.864E-11 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.368862 GB ] [ VIRT MEM : 9.903904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.180551 s ] [ CPU TIME: 13324.128440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.216331 GB ] [ VIRT MEM : 9.727139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.202789 s ] [ CPU TIME: 13325.725870 s ] <<<<< .. + +* Energy of state 1 -154.0750580305298 +* S^2 of state 1 0.1951669610666476E-10 +* Energy of state 2 -154.0352331490090 +* S^2 of state 2 0.6520499794884967E-11 +* Saved determinants 262758 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.117744 0.6380749 + # Total weight 1.117744 1.197651 + +.. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.184679 s ] [ CPU TIME: 13403.621240 s ] <<<<< .. + +* Number of generators 258265 + +.. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.185575 s ] [ CPU TIME: 13403.686359 s ] <<<<< .. + +* Number of selectors 258265 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* PT2 Energy denominator -154.0750580305298 +* PT2 Energy denominator -154.0352331490090 + +.. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.378041 s ] [ CPU TIME: 13417.508609 s ] <<<<< .. + +* Number of generators 249309 + +.. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.378879 s ] [ CPU TIME: 13417.569687 s ] <<<<< .. + +* Number of selectors 249309 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 273665 +* Number of fragmented tasks 4294 +* Number of threads for PT2 72 +* Memory (Gb) 2.894613625220954 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1727486696 0.141E-03 0.4513149435 0.0228207343 21.1834 + 4 -154.1730421703 0.438E-03 0.4533436378 0.0228689611 23.9492 + 6 -154.1737510285 0.619E-03 0.4560339976 0.0230550988 30.1561 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.901465 s ] [ CPU TIME: 15689.516981 s ] <<<<< .. + +* Number of generators 257647 + +.. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.902440 s ] [ CPU TIME: 15689.586548 s ] <<<<< .. + +* Number of selectors 257647 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 +* Number of tasks 292732 +* Number of fragmented tasks 6687 +* Number of threads for PT2 72 +* Memory (Gb) 2.895064218677581 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1150928576 0.183E-03 0.3929927149 0.0172670084 22.3736 + 4 -154.1152067775 0.244E-03 0.3936941706 0.0172738353 23.5011 + 5 -154.1151079075 0.188E-03 0.3931088542 0.0172642445 28.3681 + 7 -154.1151984623 0.226E-03 0.3932947899 0.0173032998 30.5601 + 9 -154.1146938487 0.369E-03 0.3908641725 0.0171914205 34.9993 + 12 -154.1146170475 0.394E-03 0.3900491805 0.0171909426 37.2211 + 15 -154.1147777875 0.356E-03 0.3908431124 0.0172178337 39.0444 + 17 -154.1147891202 0.365E-03 0.3910270720 0.0172121120 42.6891 + 20 -154.1148130556 0.296E-03 0.3910894034 0.0172153958 47.5791 + 24 -154.1148462823 0.294E-03 0.3911399758 0.0172262785 50.4901 + 26 -154.1148360284 0.274E-03 0.3909518276 0.0172294088 51.5603 + 28 -154.1148601704 0.268E-03 0.3912394580 0.0172274522 55.7261 + 32 -154.1148820849 0.242E-03 0.3913685266 0.0172307740 58.5581 + 34 -154.1149316049 0.224E-03 0.3917732386 0.0172341357 63.4421 + 41 -154.1150380778 0.200E-03 0.3925757818 0.0172484311 65.5741 + 42 -154.1149914531 0.201E-03 0.3923631827 0.0172381587 66.6121 + 44 -154.1150318205 0.197E-03 0.3925896591 0.0172465279 68.4301 + 45 -154.1151201481 0.199E-03 0.3929993988 0.0172663080 70.1531 + 47 -154.1151550203 0.195E-03 0.3933078266 0.0172679850 72.2901 + 50 -154.1152024846 0.174E-03 0.3935435509 0.0172781710 73.4851 + 53 -154.1152138842 0.170E-03 0.3937098083 0.0172766671 74.8197 + 60 -154.1152448196 0.154E-03 0.3938570544 0.0172845135 76.3101 + 62 -154.1152748488 0.151E-03 0.3940754165 0.0172881454 80.7878 + 69 -154.1151984064 0.150E-03 0.3935079291 0.0172784067 82.1625 + 74 -154.1151787209 0.148E-03 0.3934237410 0.0172729308 83.7774 + 77 -154.1151911285 0.148E-03 0.3933836560 0.0172791017 85.3778 + 80 -154.1152050077 0.143E-03 0.3935217710 0.0172797103 87.3572 +========== ================= =========== =============== =============== ================= + n_d = 371595 + Using pt2-matching weight in selection + # PT2 weight 1.117744 0.6380749 + # Total weight 1.117744 1.197651 + +.. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.012435 s ] [ CPU TIME: 22014.674994 s ] <<<<< .. + +* Number of generators 258265 + +.. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.013327 s ] [ CPU TIME: 22014.739675 s ] <<<<< .. + +* Number of selectors 258265 +* Number of comb teeth 100 +* pt2_n_tasks_max 26 + Using pt2-matching weight in selection + # PT2 weight 3.163075 0.2823133 + # Total weight 3.163075 0.5298954 +* Correlation ratio 0.8311713803691159 + +Summary at N_det = 262758 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.07505803 -154.03523315 +# Excit. (au) 0.00000000 0.03982488 +# Excit. (eV) 0.00000000 1.08369065 +# PT2 -0.09884735 0.00042103 -0.08001396 0.00014319 +# rPT2 -0.09661841 0.00041154 -0.07865416 0.00014076 +# +# E+PT2 -154.17390538 0.00042103 -154.11524711 0.00014319 +# E+rPT2 -154.17167644 0.00041154 -154.11388731 0.00014076 +# Excit. (au) 0.00000000 0.00059543 0.05865828 0.00044471 +# Excit. (eV) 0.00000000 0.01620240 1.59617369 0.01210131 +# ============ ============================= ============================= + + N_det = 262758 + N_states = 2 + N_sop = 24379 + + * State 1 + < S^2 > = 1.951669610666476E-011 + E = -154.075058030530 + Variance = 0.457163416491649 + PT norm = 0.151886591382493 + PT2 = -9.884735441824113E-002 + rPT2 = -9.661841241281197E-002 + E+PT2 = -154.173905384948 +/- 4.210304567612987E-004 + E+rPT2 = -154.171676442943 +/- 4.115365003862041E-004 + + * State 2 + < S^2 > = 6.520499794884967E-012 + E = -154.035233149009 + Variance = 0.393728235985403 + PT norm = 0.131485033209763 + PT2 = -8.001395701659154E-002 + rPT2 = -7.865415921791613E-002 + E+PT2 = -154.115247106026 +/- 1.431938240105889E-004 + E+rPT2 = -154.113887308227 +/- 1.407603154836561E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.982488152081487E-002 1.08369064725599 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.865827892246446E-002 1.59617369405566 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.778913471573333E-002 1.57252306630780 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.149604305395 + Vee = 149.476781807432 + Vecp = 0.000000000000000E+000 + T = 154.147944860389 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.800378275553 + Vee = 149.263718636477 + Vecp = 0.000000000000000E+000 + T = 154.051606883023 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1195 -154.20811033 + -0.1515 -154.18760432 + -0.1527 -154.18620265 + -0.2424 -154.22578347 + -0.3432 -154.17935312 + -0.3356 -154.23446777 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0923 -154.11901981 0.08909052 2.42427739 + -0.1277 -154.12214055 0.06546377 1.78136073 + -0.2104 -154.12094811 0.06525454 1.77566706 + -0.3244 -154.09717484 0.12860863 3.49962033 + -0.3358 -154.10858194 0.07077118 1.92578261 + -0.5004 -154.11950489 0.11496288 3.12830053 + =========== =================== =================== =================== + +* Number of unique beta determinants 68211 +* Number of unique alpha determinants 68211 + +.. >>>>> [ RES MEM : 3.772770 GB ] [ VIRT MEM : 9.899380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.873461 s ] [ CPU TIME: 22427.278546 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 633179 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.041354566812515 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.0744656002 0.000106 0.708E-02 -154.0341241300 0.001198 0.252E-02 + 2 -154.0972788982 0.000007 0.327E-02 -154.0416696813 0.000083 0.206E-03 + 3 -154.0991463448 0.000002 0.605E-03 -154.0419360623 0.000012 0.461E-04 + 4 -154.1010480096 0.000010 0.815E-03 -154.0419833591 0.000002 0.959E-05 + 5 -154.1038590251 0.000012 0.288E-03 -154.0420147430 0.000001 0.873E-05 + 6 -154.1046696668 0.000014 0.645E-04 -154.0420544996 0.000003 0.709E-05 + 7 -154.1048085230 0.000008 0.120E-04 -154.0420723663 0.000003 0.225E-05 + 8 -154.1048320988 0.000003 0.156E-05 -154.0420764981 0.000001 0.391E-06 + 9 -154.1048355576 0.000001 0.246E-06 -154.0420771525 0.000000 0.833E-07 + 10 -154.1048360575 0.000000 0.388E-07 -154.0420772505 0.000000 0.161E-07 + 11 -154.1048361373 0.000000 0.556E-08 -154.0420772693 0.000000 0.254E-08 + 12 -154.1048361497 0.000000 0.938E-09 -154.0420772734 0.000000 0.383E-09 + 13 -154.1048361517 0.000000 0.146E-09 -154.0420772742 0.000000 0.634E-10 + 14 -154.1048361521 0.000000 0.218E-10 -154.0420772743 -0.000000 0.102E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.381889 GB ] [ VIRT MEM : 10.506916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 400.763883 s ] [ CPU TIME: 27427.405899 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.674461 GB ] [ VIRT MEM : 9.798897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 400.855723 s ] [ CPU TIME: 27433.191799 s ] <<<<< .. + +* Energy of state 1 -154.1048361520611 +* S^2 of state 1 0.3167684339793867E-10 +* Energy of state 2 -154.0420772743259 +* S^2 of state 2 -0.1253102005996676E-10 +* Saved determinants 633179 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 3.163075 0.2823133 + # Total weight 3.163075 0.4184456 + +.. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.263507 s ] [ CPU TIME: 27574.495718 s ] <<<<< .. + +* Number of generators 623596 + +.. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.265163 s ] [ CPU TIME: 27574.615310 s ] <<<<< .. + +* Number of selectors 623596 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 +* PT2 Energy denominator -154.1048361520611 +* PT2 Energy denominator -154.0420772743259 + +.. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.762315 s ] [ CPU TIME: 27610.321156 s ] <<<<< .. + +* Number of generators 600795 + +.. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.763949 s ] [ CPU TIME: 27610.438475 s ] <<<<< .. + +* Number of selectors 600795 +* Number of comb teeth 100 +* pt2_n_tasks_max 61 +* Number of tasks 659283 +* Number of fragmented tasks 6148 +* Number of threads for PT2 72 +* Memory (Gb) 6.965618534572423 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1878828450 0.413E-03 0.4032639804 0.0183119333 44.7352 + 4 -154.1880835186 0.418E-03 0.4032561676 0.0183938801 51.2607 + 5 -154.1876994148 0.541E-03 0.4013229221 0.0183149480 52.4623 + 6 -154.1878588348 0.408E-03 0.4019304578 0.0183570472 55.6434 + 7 -154.1880061140 0.365E-03 0.4028561478 0.0183911790 70.9733 + 11 -154.1877608196 0.317E-03 0.4028316399 0.0182855743 71.9864 + 12 -154.1877742068 0.272E-03 0.4032308010 0.0182743362 84.8342 + 18 -154.1876477682 0.317E-03 0.4035708333 0.0182090224 86.7762 + 19 -154.1876261573 0.300E-03 0.4034521322 0.0182078289 92.7683 + 23 -154.1875281862 0.241E-03 0.4025923255 0.0182085814 94.2312 + 24 -154.1875673486 0.234E-03 0.4025963528 0.0182222414 102.4102 + 29 -154.1874402896 0.231E-03 0.4019715547 0.0181941636 109.8212 + 32 -154.1874397174 0.214E-03 0.4020493213 0.0181907232 113.3812 + 36 -154.1873012503 0.225E-03 0.4013054649 0.0181630249 116.5263 + 37 -154.1873889130 0.226E-03 0.4018064965 0.0181787062 117.7904 + 41 -154.1875137375 0.233E-03 0.4025390129 0.0181987696 124.5652 + 42 -154.1874361484 0.241E-03 0.4021623157 0.0181825248 133.3283 + 47 -154.1875081630 0.219E-03 0.4024697643 0.0181987728 135.8959 + 51 -154.1875583469 0.211E-03 0.4025513530 0.0182128380 142.2673 + 55 -154.1874988464 0.200E-03 0.4020246513 0.0182076738 144.1504 + 56 -154.1874833553 0.189E-03 0.4019214295 0.0182060460 148.2637 + 63 -154.1874501320 0.177E-03 0.4017621015 0.0181962756 149.2723 + 69 -154.1874702778 0.169E-03 0.4019975944 0.0181952401 155.2683 + 77 -154.1874830607 0.154E-03 0.4019608146 0.0182010242 158.2762 + 78 -154.1874835334 0.152E-03 0.4019472516 0.0182015479 160.4763 + 82 -154.1874742985 0.152E-03 0.4020473763 0.0181954133 162.4712 + 84 -154.1874546908 0.150E-03 0.4019337589 0.0181917190 164.5200 + 89 -154.1874312409 0.138E-03 0.4017957002 0.0181871062 165.6792 + 91 -154.1874004363 0.134E-03 0.4016774423 0.0181794157 167.3625 + 96 -154.1873592969 0.128E-03 0.4014639561 0.0181713729 171.9063 + 97 -154.1873685463 0.127E-03 0.4015144340 0.0181730321 173.4239 + 105 -154.1873822092 0.116E-03 0.4015580266 0.0181760388 177.5649 + 107 -154.1873973415 0.114E-03 0.4016221839 0.0181798207 179.4716 + 114 -154.1873255991 0.103E-03 0.4012377077 0.0181658070 182.0022 + 118 -154.1873445609 0.107E-03 0.4012986852 0.0181705690 194.7015 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 608.270689 s ] [ CPU TIME: 41581.880309 s ] <<<<< .. + +* Number of generators 618324 + +.. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 608.272351 s ] [ CPU TIME: 41582.000223 s ] <<<<< .. + +* Number of selectors 618324 +* Number of comb teeth 100 +* pt2_n_tasks_max 62 +* Number of tasks 686229 +* Number of fragmented tasks 7495 +* Number of threads for PT2 72 +* Memory (Gb) 6.966523481458426 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1155457846 0.886E-03 0.3714406078 0.0153916803 48.6740 + 4 -154.1161190604 0.787E-03 0.3747331086 0.0154916341 54.3037 + 5 -154.1155722816 0.776E-03 0.3707491978 0.0154213233 57.2221 + 6 -154.1158161574 0.678E-03 0.3706781701 0.0155201742 67.6666 + 8 -154.1160116808 0.807E-03 0.3716536852 0.0155631485 70.3247 + 9 -154.1161662809 0.721E-03 0.3728914362 0.0155869735 84.6216 + 15 -154.1163504695 0.574E-03 0.3746186954 0.0156002930 98.5739 + 21 -154.1164342907 0.473E-03 0.3751618192 0.0156143197 101.4646 + 27 -154.1164991724 0.391E-03 0.3760387765 0.0156049286 111.1146 + 30 -154.1164366586 0.353E-03 0.3753276845 0.0156057879 116.2446 + 32 -154.1163894005 0.333E-03 0.3749645443 0.0156008719 119.8906 + 35 -154.1164045723 0.319E-03 0.3748574691 0.0156110054 122.5456 + 37 -154.1163934504 0.301E-03 0.3748514642 0.0156064362 125.5316 + 39 -154.1164080838 0.286E-03 0.3748444512 0.0156107491 129.2179 + 41 -154.1163511708 0.277E-03 0.3744599827 0.0156032969 135.1626 + 42 -154.1163570580 0.270E-03 0.3745230945 0.0156036335 136.7699 + 43 -154.1163567194 0.264E-03 0.3744370724 0.0156063434 145.2226 + 48 -154.1162392514 0.232E-03 0.3736923907 0.0155887582 146.2686 + 54 -154.1161057350 0.221E-03 0.3729292530 0.0155649441 153.1767 + 58 -154.1161563315 0.204E-03 0.3733205900 0.0155701520 155.1076 + 61 -154.1161643990 0.199E-03 0.3733637172 0.0155715608 161.1906 + 63 -154.1161337654 0.194E-03 0.3731598204 0.0155668878 162.7287 + 67 -154.1161250206 0.177E-03 0.3729722541 0.0155694009 166.8980 + 73 -154.1161381513 0.164E-03 0.3731149497 0.0155695931 169.5996 + 82 -154.1160360896 0.147E-03 0.3727570168 0.0155440863 178.0866 + 83 -154.1160105870 0.148E-03 0.3725876213 0.0155403067 180.2816 + 86 -154.1159816679 0.146E-03 0.3723841935 0.0155357834 187.7926 + 100 -154.1160276725 0.136E-03 0.3727153978 0.0155421919 190.3816 + 103 -154.1159872586 0.134E-03 0.3725025291 0.0155342608 198.2727 + 115 -154.1160368704 0.124E-03 0.3727374263 0.0155455023 204.6562 + 120 -154.1160077492 0.122E-03 0.3725486417 0.0155411456 208.4364 +========== ================= =========== =============== =============== ================= + n_d = 895450 + Using pt2-matching weight in selection + # PT2 weight 3.163075 0.2823133 + # Total weight 3.163075 0.4184456 + +.. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 820.105418 s ] [ CPU TIME: 56572.298609 s ] <<<<< .. + +* Number of generators 623596 + +.. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 820.107116 s ] [ CPU TIME: 56572.419602 s ] <<<<< .. + +* Number of selectors 623596 +* Number of comb teeth 100 +* pt2_n_tasks_max 63 + Using pt2-matching weight in selection + # PT2 weight 2.786234 0.3204965 + # Total weight 2.786234 0.4750408 +* Correlation ratio 0.8618742796477361 + +Summary at N_det = 633179 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10483615 -154.04207727 +# Excit. (au) 0.00000000 0.06275888 +# Excit. (eV) 0.00000000 1.70775671 +# PT2 -0.08247510 0.00010009 -0.07391620 0.00012020 +# rPT2 -0.08100390 0.00009830 -0.07278537 0.00011836 +# +# E+PT2 -154.18731125 0.00010009 -154.11599348 0.00012020 +# E+rPT2 -154.18584006 0.00009830 -154.11486265 0.00011836 +# Excit. (au) 0.00000000 0.00014154 0.07131777 0.00015641 +# Excit. (eV) 0.00000000 0.00385162 1.94065620 0.00425616 +# ============ ============================= ============================= + + N_det = 633179 + N_states = 2 + N_sop = 51046 + + * State 1 + < S^2 > = 3.167684339793867E-011 + E = -154.104836152061 + Variance = 0.401172182483040 + PT norm = 0.134766584555182 + PT2 = -8.247509917871265E-002 + rPT2 = -8.100390366293411E-002 + E+PT2 = -154.187311251240 +/- 1.000868627006051E-004 + E+rPT2 = -154.185840055724 +/- 9.830150754420322E-005 + + * State 2 + < S^2 > = -1.253102005996676E-011 + E = -154.042077274326 + Variance = 0.372539142681933 + PT norm = 0.124645575583476 + PT2 = -7.391620436293952E-002 + rPT2 = -7.278537299517281E-002 + E+PT2 = -154.115993478689 +/- 1.201958685990360E-004 + E+rPT2 = -154.114862647321 +/- 1.183570125638916E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.275887773512068E-002 1.70775671481372 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 7.131777255089380E-002 1.94065619645696 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 7.097740840288225E-002 1.93139441262294 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.182831453133 + Vee = 149.451951005286 + Vecp = 0.000000000000000E+000 + T = 154.176224688741 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.776964072956 + Vee = 149.228263632527 + Vecp = 0.000000000000000E+000 + T = 154.056803559058 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0966 -154.25931710 + -0.1195 -154.23059260 + -0.1515 -154.20694021 + -0.1527 -154.20405792 + -0.2424 -154.22533112 + -0.3432 -154.18750780 + -0.3356 -154.23295188 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0787 -154.12695892 0.13235818 3.60165098 + -0.0923 -154.12125243 0.10934017 2.97529872 + -0.1277 -154.12234935 0.08459086 2.30183549 + -0.2104 -154.12121515 0.08284277 2.25426752 + -0.3244 -154.10086424 0.12446688 3.38691764 + -0.3358 -154.11036827 0.07713952 2.09907419 + -0.5004 -154.11912129 0.11383060 3.09748951 + =========== =================== =================== =================== + +* Number of unique beta determinants 149403 +* Number of unique alpha determinants 149403 + +.. >>>>> [ RES MEM : 3.534191 GB ] [ VIRT MEM : 9.579166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839.623840 s ] [ CPU TIME: 57931.939636 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 1523017 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.461314469575882 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1043813776 0.000234 0.520E-02 -154.0401545500 0.001014 0.153E-02 + 2 -154.1221673561 0.000011 0.125E-02 -154.0443788231 0.000054 0.103E-03 + 3 -154.1232000708 0.000006 0.225E-03 -154.0445568970 0.000006 0.312E-04 + 4 -154.1237441285 0.000013 0.192E-03 -154.0446182603 0.000002 0.460E-04 + 5 -154.1244833615 0.000026 0.141E-03 -154.0449930449 0.000050 0.327E-03 + 6 -154.1248657882 0.000009 0.245E-04 -154.0548329662 0.000553 0.153E-02 + 7 -154.1249237011 0.000003 0.344E-05 -154.0582563646 0.000151 0.219E-03 + 8 -154.1249316602 0.000001 0.477E-06 -154.0587356818 0.000061 0.336E-04 + 9 -154.1249328547 0.000000 0.887E-07 -154.0588136841 0.000024 0.738E-05 + 10 -154.1249330602 0.000000 0.185E-07 -154.0588287263 0.000007 0.171E-05 + 11 -154.1249331035 0.000000 0.405E-08 -154.0588323938 0.000002 0.383E-06 + 12 -154.1249331132 0.000000 0.878E-09 -154.0588332796 0.000000 0.859E-07 + 13 -154.1249331153 0.000000 0.168E-09 -154.0588334737 0.000000 0.178E-07 + 14 -154.1249331157 -0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08 + 1 -154.1249331157 0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08 + 2 -154.1249331157 0.000000 0.835E-11 -154.0588335200 0.000000 0.103E-08 + 3 -154.1249331157 0.000000 0.170E-11 -154.0588335223 0.000000 0.239E-09 + 4 -154.1249331157 0.000000 0.347E-12 -154.0588335228 0.000000 0.568E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.553318 GB ] [ VIRT MEM : 11.592041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1163.307467 s ] [ CPU TIME: 79893.757840 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.851254 GB ] [ VIRT MEM : 9.888905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1163.508010 s ] [ CPU TIME: 79902.608839 s ] <<<<< .. + +* Energy of state 1 -154.1249331157386 +* S^2 of state 1 0.3010557456337190E-11 +* Energy of state 2 -154.0588335228377 +* S^2 of state 2 0.6123433822106185E-09 +* Saved determinants 1523017 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 2.786234 0.3204965 + # Total weight 2.786234 0.3263275 + +.. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1185.901627 s ] [ CPU TIME: 80193.850433 s ] <<<<< .. + +* Number of generators 1491322 + +.. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1185.905204 s ] [ CPU TIME: 80194.107935 s ] <<<<< .. + +* Number of selectors 1491322 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 +* PT2 Energy denominator -154.1249331157386 +* PT2 Energy denominator -154.0588335228377 + +.. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1187.084353 s ] [ CPU TIME: 80258.674792 s ] <<<<< .. + +* Number of generators 1471616 + +.. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1187.087851 s ] [ CPU TIME: 80258.926534 s ] <<<<< .. + +* Number of selectors 1471616 +* Number of comb teeth 100 +* pt2_n_tasks_max 148 +* Number of tasks 1605921 +* Number of fragmented tasks 7227 +* Number of threads for PT2 72 +* Memory (Gb) 9.566277087926865 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1901785733 0.131E-02 0.3389617073 0.0133035344 120.9383 + 4 -154.1914930431 0.157E-02 0.3445047911 0.0136099284 140.3327 + 5 -154.1915038588 0.117E-02 0.3460790912 0.0135644910 159.1642 + 6 -154.1911134792 0.106E-02 0.3432947368 0.0135170222 165.7553 + 7 -154.1916519180 0.101E-02 0.3453373541 0.0136537642 179.4425 + 8 -154.1912933067 0.822E-03 0.3433149280 0.0135846323 182.5722 + 9 -154.1915493338 0.726E-03 0.3449206810 0.0136264957 202.9535 + 12 -154.1920294307 0.629E-03 0.3471613495 0.0137363823 209.0738 + 15 -154.1920551848 0.546E-03 0.3476302793 0.0137287015 217.0097 + 18 -154.1920206186 0.489E-03 0.3478229367 0.0137095958 227.6494 + 19 -154.1919564504 0.467E-03 0.3473429602 0.0136998698 229.6581 + 20 -154.1920170711 0.447E-03 0.3476074343 0.0137132617 238.5998 + 24 -154.1917972549 0.381E-03 0.3466709784 0.0136597796 245.2044 + 25 -154.1919512433 0.397E-03 0.3476620989 0.0136847260 250.4092 + 26 -154.1919254413 0.382E-03 0.3474458772 0.0136816336 252.8066 + 27 -154.1919912951 0.374E-03 0.3478744699 0.0136938616 262.3325 + 28 -154.1919083583 0.369E-03 0.3474294772 0.0136779752 267.6284 + 29 -154.1918144352 0.369E-03 0.3467986041 0.0136642283 295.8932 + 33 -154.1916062703 0.328E-03 0.3454408328 0.0136328202 298.5212 + 34 -154.1915625040 0.321E-03 0.3451768395 0.0136254676 299.8286 + 35 -154.1916147269 0.316E-03 0.3453047466 0.0136403935 304.1048 + 36 -154.1916900240 0.318E-03 0.3457768631 0.0136527061 319.2962 + 41 -154.1917019467 0.289E-03 0.3456966295 0.0136602637 329.4652 + 43 -154.1917382885 0.281E-03 0.3458837806 0.0136670717 337.7182 + 47 -154.1917578967 0.258E-03 0.3459645502 0.0136707748 361.5474 + 54 -154.1916408903 0.229E-03 0.3451742461 0.0136558114 364.6523 + 59 -154.1916962444 0.220E-03 0.3453865487 0.0136692704 365.7083 + 61 -154.1916665949 0.215E-03 0.3451596088 0.0136657094 384.9783 + 62 -154.1916351342 0.214E-03 0.3449423754 0.0136611733 399.8712 + 63 -154.1916454009 0.210E-03 0.3449275636 0.0136655717 401.3753 + 69 -154.1917189373 0.182E-03 0.3453789578 0.0136774488 419.3142 + 93 -154.1917615391 0.135E-03 0.3455941070 0.0136873152 448.2873 + 107 -154.1918948103 0.125E-03 0.3464162608 0.0137094776 449.3887 + 108 -154.1918923010 0.124E-03 0.3463984563 0.0137090032 455.1492 + 119 -154.1918960685 0.123E-03 0.3463431075 0.0137122636 462.2936 + 122 -154.1918482328 0.124E-03 0.3460924568 0.0137029099 465.6462 + 125 -154.1918287244 0.123E-03 0.3459572812 0.0137003617 480.2000 + 129 -154.1918275313 0.123E-03 0.3459298228 0.0137004754 492.7951 + 131 -154.1918509801 0.122E-03 0.3460860329 0.0137041256 505.5332 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1698.474431 s ] [ CPU TIME: 116268.066898 s ] <<<<< .. + +* Number of generators 1470412 + +.. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1698.477943 s ] [ CPU TIME: 116268.319326 s ] <<<<< .. + +* Number of selectors 1470412 +* Number of comb teeth 100 +* pt2_n_tasks_max 148 +* Number of tasks 1609614 +* Number of fragmented tasks 7462 +* Number of threads for PT2 72 +* Memory (Gb) 9.566217568665742 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1361569293 0.834E-03 0.3896577526 0.0163205995 128.2101 + 4 -154.1348805297 0.162E-02 0.3818514961 0.0161192621 144.4586 + 6 -154.1344008727 0.104E-02 0.3787840010 0.0160406729 178.9469 + 8 -154.1338496900 0.956E-03 0.3763365922 0.0159223254 180.6697 + 9 -154.1336855921 0.900E-03 0.3753946258 0.0158888205 191.5716 + 11 -154.1333646480 0.787E-03 0.3739155536 0.0158231085 196.4019 + 14 -154.1334592924 0.647E-03 0.3740115830 0.0158569644 206.1106 + 15 -154.1333497800 0.612E-03 0.3731099104 0.0158464405 214.0756 + 18 -154.1334491690 0.486E-03 0.3738792327 0.0158588028 225.5692 + 19 -154.1335724621 0.436E-03 0.3745231331 0.0158829030 248.6816 + 20 -154.1338210718 0.484E-03 0.3756932473 0.0159350037 252.3364 + 22 -154.1339293773 0.434E-03 0.3766141101 0.0159435202 257.8497 + 27 -154.1338337191 0.392E-03 0.3760647953 0.0159240707 271.3756 + 28 -154.1338275287 0.378E-03 0.3758431731 0.0159297544 289.7419 + 30 -154.1338168942 0.348E-03 0.3758276261 0.0159286682 299.2162 + 32 -154.1337323869 0.335E-03 0.3755154308 0.0159072052 305.0147 + 39 -154.1335453440 0.316E-03 0.3740831207 0.0158844356 314.1796 + 41 -154.1334778368 0.307E-03 0.3737467707 0.0158703577 341.1796 + 42 -154.1334322892 0.291E-03 0.3733840036 0.0158670296 346.3536 + 47 -154.1334922197 0.264E-03 0.3738681506 0.0158713380 362.5156 + 54 -154.1336404148 0.228E-03 0.3746967404 0.0159016146 363.7995 + 60 -154.1335988445 0.228E-03 0.3744957510 0.0158925957 407.3926 + 68 -154.1336657177 0.213E-03 0.3747310028 0.0159085462 410.1272 + 69 -154.1336143217 0.216E-03 0.3744219886 0.0158999969 421.5556 + 92 -154.1337308101 0.180E-03 0.3750728661 0.0159213227 437.5306 + 98 -154.1337415822 0.175E-03 0.3751745395 0.0159225432 439.0536 + 101 -154.1338216732 0.170E-03 0.3755315328 0.0159403753 450.3166 + 105 -154.1338375733 0.159E-03 0.3756524394 0.0159421238 464.9906 + 115 -154.1338376825 0.147E-03 0.3755845040 0.0159443179 490.5243 + 116 -154.1338201249 0.146E-03 0.3754912997 0.0159410088 495.7097 + 138 -154.1338634704 0.115E-03 0.3756646110 0.0159489593 498.4784 + 142 -154.1338909346 0.112E-03 0.3758479924 0.0159532145 506.4005 + 143 -154.1339316702 0.114E-03 0.3760157818 0.0159628560 514.8079 + 149 -154.1339533105 0.111E-03 0.3762168974 0.0159641396 527.1362 + 159 -154.1339343492 0.108E-03 0.3761485639 0.0159599833 533.8397 + 162 -154.1339367967 0.106E-03 0.3761367734 0.0159611347 537.3695 + 165 -154.1339557341 0.105E-03 0.3762380730 0.0159648657 543.9519 +========== ================= =========== =============== =============== ================= + n_d = 2153871 + Using pt2-matching weight in selection + # PT2 weight 2.786234 0.3204965 + # Total weight 2.786234 0.3263275 + +.. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2249.266280 s ] [ CPU TIME: 155044.177005 s ] <<<<< .. + +* Number of generators 1491322 + +.. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2249.269823 s ] [ CPU TIME: 155044.432012 s ] <<<<< .. + +* Number of selectors 1491322 +* Number of comb teeth 100 +* pt2_n_tasks_max 150 + Using pt2-matching weight in selection + # PT2 weight 1.479239 0.6729827 + # Total weight 1.479239 0.6852267 +* Correlation ratio 0.8884340077432137 + +Summary at N_det = 1523017 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.12493312 -154.05883352 +# Excit. (au) 0.00000000 0.06609959 +# Excit. (eV) 0.00000000 1.79866224 +# PT2 -0.06690001 0.00011285 -0.07514378 0.00010345 +# rPT2 -0.06599567 0.00011133 -0.07396273 0.00010182 +# +# E+PT2 -154.19183312 0.00011285 -154.13397730 0.00010345 +# E+rPT2 -154.19092878 0.00011133 -154.13279625 0.00010182 +# Excit. (au) 0.00000000 0.00015960 0.05785582 0.00015309 +# Excit. (eV) 0.00000000 0.00434289 1.57433779 0.00416580 +# ============ ============================= ============================= + + N_det = 1523017 + N_states = 2 + N_sop = 95637 + + * State 1 + < S^2 > = 3.010557456337190E-012 + E = -154.124933115739 + Variance = 0.345927144478569 + PT norm = 0.117060064718124 + PT2 = -6.690000788865480E-002 + rPT2 = -6.599566540820133E-002 + E+PT2 = -154.191833123627 +/- 1.128529776984789E-004 + E+rPT2 = -154.190928781147 +/- 1.113274510954289E-004 + + * State 2 + < S^2 > = 6.123433822106185E-010 + E = -154.058833522838 + Variance = 0.376378613957595 + PT norm = 0.126364956280799 + PT2 = -7.514377606033354E-002 + rPT2 = -7.396273160486225E-002 + E+PT2 = -154.133977298898 +/- 1.034451073164165E-004 + E+rPT2 = -154.132796254443 +/- 1.018192471740729E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.609959290088341E-002 1.79866224025492 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.785582472920467E-002 1.57433779471638 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.813252670421321E-002 1.58186724190977 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.209618780261 + Vee = 149.429256484251 + Vecp = 0.000000000000000E+000 + T = 154.205609573227 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.964445429947 + Vee = 149.313079305333 + Vecp = 0.000000000000000E+000 + T = 154.142712994732 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0810 -154.21330541 + -0.0966 -154.23402094 + -0.1195 -154.22783989 + -0.1515 -154.21262463 + -0.1527 -154.20995382 + -0.2424 -154.22396401 + -0.3432 -154.19308116 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0728 -153.00619085 1.20711456 32.84727311 + -0.0787 -154.21576040 0.01826054 0.49689476 + -0.0923 -154.15877170 0.06906819 1.87944193 + -0.1277 -154.13757071 0.07505392 2.04232207 + -0.2104 -154.12920018 0.08075364 2.19741941 + -0.3244 -154.10846905 0.11549496 3.14277924 + -0.3358 -154.11664909 0.07643207 2.07982332 + =========== =================== =================== =================== + +* Number of unique beta determinants 335840 +* Number of unique alpha determinants 335840 + +.. >>>>> [ RES MEM : 4.507771 GB ] [ VIRT MEM : 10.928226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2320.064718 s ] [ CPU TIME: 159951.255123 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 3674013 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.864736396819353 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1239837191 0.000522 0.297E-02 -154.0582676508 0.000095 0.313E-02 + 2 -154.1332761523 0.000065 0.503E-03 -154.0691105736 0.000008 0.520E-03 + 3 -154.1337945315 0.000020 0.624E-04 -154.0695738046 0.000003 0.839E-04 + 4 -154.1339006222 0.000008 0.129E-04 -154.0696925116 0.000001 0.129E-04 + 5 -154.1339256945 0.000002 0.227E-05 -154.0697237163 0.000001 0.264E-05 + 6 -154.1339317823 0.000001 0.549E-06 -154.0697308197 0.000000 0.801E-06 + 7 -154.1339334275 0.000000 0.173E-06 -154.0697340063 0.000000 0.660E-06 + 8 -154.1339339097 0.000000 0.314E-07 -154.0697370566 0.000000 0.333E-06 + 9 -154.1339339892 0.000000 0.532E-08 -154.0697378645 0.000000 0.576E-07 + 10 -154.1339340025 0.000000 0.980E-09 -154.0697379896 0.000000 0.132E-07 + 11 -154.1339340049 0.000000 0.164E-09 -154.0697380100 0.000000 0.258E-08 + 12 -154.1339340053 0.000000 0.337E-10 -154.0697380141 0.000000 0.612E-09 + 13 -154.1339340054 0.000000 0.852E-11 -154.0697380152 0.000000 0.127E-09 + 14 -154.1339340054 0.000000 0.229E-11 -154.0697380154 0.000000 0.316E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.547974 GB ] [ VIRT MEM : 15.947319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3293.675626 s ] [ CPU TIME: 225653.512022 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.442146 GB ] [ VIRT MEM : 11.840862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3294.104067 s ] [ CPU TIME: 225660.127151 s ] <<<<< .. + +* Energy of state 1 -154.1339340054285 +* S^2 of state 1 0.1016839108561949E-10 +* Energy of state 2 -154.0697380154339 +* S^2 of state 2 0.1572005578308413E-09 +* Saved determinants 3674013 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.479239 0.6729827 + # Total weight 1.479239 0.6876853 + +.. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3349.183273 s ] [ CPU TIME: 226302.757559 s ] <<<<< .. + +* Number of generators 3621568 + +.. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3349.191465 s ] [ CPU TIME: 226303.346600 s ] <<<<< .. + +* Number of selectors 3621568 +* Number of comb teeth 100 +* pt2_n_tasks_max 363 +* PT2 Energy denominator -154.1339340054285 +* PT2 Energy denominator -154.0697380154339 + +.. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3352.093703 s ] [ CPU TIME: 226429.642610 s ] <<<<< .. + +* Number of generators 3590662 + +.. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3352.101371 s ] [ CPU TIME: 226429.650204 s ] <<<<< .. + +* Number of selectors 3590662 +* Number of comb teeth 100 +* pt2_n_tasks_max 360 +* Number of tasks 3862757 +* Number of fragmented tasks 7697 +* Number of threads for PT2 72 +* Memory (Gb) 10.13246228076517 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1937274865 0.225E-02 0.3193905030 0.0118056157 328.7824 + 4 -154.1933509922 0.160E-02 0.3166062811 0.0117480141 395.1574 + 5 -154.1924695332 0.152E-02 0.3124010876 0.0115656730 447.0794 + 6 -154.1924850171 0.125E-02 0.3119439056 0.0115892332 477.0404 + 8 -154.1923341721 0.984E-03 0.3120181706 0.0115316893 561.7465 + 9 -154.1924883383 0.871E-03 0.3125499291 0.0115712376 599.7985 + 14 -154.1935601770 0.736E-03 0.3181636427 0.0117849477 634.0035 + 17 -154.1937041546 0.649E-03 0.3187571733 0.0118154071 680.9367 + 19 -154.1935657503 0.569E-03 0.3181069771 0.0117852406 716.5315 + 22 -154.1933938231 0.489E-03 0.3175255915 0.0117428085 756.5716 + 27 -154.1933550059 0.404E-03 0.3169570178 0.0117454027 821.5445 + 28 -154.1933921732 0.391E-03 0.3171329240 0.0117542180 834.1737 + 30 -154.1935001098 0.373E-03 0.3176387999 0.0117768365 867.3945 + 32 -154.1934129048 0.355E-03 0.3171792004 0.0117589779 941.9225 + 35 -154.1934025556 0.351E-03 0.3171477980 0.0117552958 962.1555 + 42 -154.1933283604 0.305E-03 0.3168616896 0.0117350305 997.4563 + 43 -154.1933047105 0.299E-03 0.3167335605 0.0117302773 1033.6236 + 48 -154.1933271002 0.264E-03 0.3168698899 0.0117349441 1035.4084 + 52 -154.1932775746 0.251E-03 0.3167445142 0.0117225138 1072.3508 + 55 -154.1933649355 0.236E-03 0.3173697394 0.0117344069 1082.5814 + 58 -154.1933677152 0.217E-03 0.3173681218 0.0117349116 1109.3456 + 62 -154.1933530978 0.221E-03 0.3171808426 0.0117356292 1122.2115 + 63 -154.1933165840 0.220E-03 0.3169839038 0.0117287310 1196.8746 + 93 -154.1930597168 0.181E-03 0.3153932471 0.0116846852 1214.7354 + 96 -154.1930792236 0.177E-03 0.3154247864 0.0116904768 1227.7695 + 98 -154.1930609475 0.175E-03 0.3152927109 0.0116882868 1259.5137 + 109 -154.1930886513 0.165E-03 0.3153700818 0.0116959450 1264.4576 + 111 -154.1930795054 0.162E-03 0.3153907682 0.0116922280 1279.9009 + 114 -154.1930487918 0.164E-03 0.3152302967 0.0116862110 1283.8302 + 118 -154.1930265711 0.163E-03 0.3151198112 0.0116816135 1298.7858 + 120 -154.1930142180 0.164E-03 0.3150298156 0.0116802853 1325.4021 + 126 -154.1929348216 0.157E-03 0.3146172507 0.0116644322 1369.2039 + 128 -154.1929356022 0.152E-03 0.3146844353 0.0116624469 1374.1491 + 142 -154.1929671142 0.140E-03 0.3148240516 0.0116686867 1387.4418 + 146 -154.1929466936 0.137E-03 0.3147290461 0.0116645159 1397.9824 + 147 -154.1929450226 0.136E-03 0.3147189223 0.0116641576 1410.0578 + 153 -154.1929798816 0.134E-03 0.3149032771 0.0116711223 1437.5650 + 155 -154.1929911664 0.132E-03 0.3149494919 0.0116738121 1449.9730 + 159 -154.1929706928 0.131E-03 0.3148296355 0.0116703085 1452.5748 + 160 -154.1929798112 0.130E-03 0.3149036900 0.0116713373 1454.6733 + 163 -154.1929874942 0.127E-03 0.3148773302 0.0116749880 1460.5479 + 165 -154.1929847513 0.126E-03 0.3148501920 0.0116748708 1476.9191 + 168 -154.1930216686 0.125E-03 0.3150635752 0.0116814018 1477.9556 + 171 -154.1930353740 0.121E-03 0.3151468016 0.0116837280 1485.4655 + 172 -154.1930405474 0.121E-03 0.3151828264 0.0116844498 1511.3514 + 175 -154.1930233126 0.120E-03 0.3150919525 0.0116810906 1517.3687 + 182 -154.1930421363 0.117E-03 0.3151895180 0.0116849549 1525.4036 + 183 -154.1930283625 0.117E-03 0.3150996774 0.0116828137 1538.8373 + 190 -154.1929982342 0.114E-03 0.3149555239 0.0116764708 1540.7715 + 192 -154.1930127850 0.114E-03 0.3150317577 0.0116793809 1549.2018 + 195 -154.1930164790 0.111E-03 0.3150194743 0.0116807199 1561.5308 + 201 -154.1929907991 0.109E-03 0.3148331035 0.0116772035 1568.0913 + 205 -154.1929917355 0.107E-03 0.3149289843 0.0116744078 1572.4504 + 208 -154.1929874429 0.107E-03 0.3149183163 0.0116730446 1576.4029 + 209 -154.1929816676 0.106E-03 0.3149031767 0.0116715998 1586.2477 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4952.168204 s ] [ CPU TIME: 338479.312433 s ] <<<<< .. + +* Number of generators 3582508 + +.. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4952.176088 s ] [ CPU TIME: 338479.320242 s ] <<<<< .. + +* Number of selectors 3582508 +* Number of comb teeth 100 +* pt2_n_tasks_max 359 +* Number of tasks 3867127 +* Number of fragmented tasks 8117 +* Number of threads for PT2 72 +* Memory (Gb) 10.13202078327537 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1337297323 0.270E-02 0.3322110893 0.0130211969 372.1355 + 5 -154.1335992947 0.146E-02 0.3314346674 0.0130034793 423.9187 + 6 -154.1342560033 0.124E-02 0.3348353930 0.0131358229 478.1311 + 7 -154.1344384484 0.106E-02 0.3347161976 0.0132205616 491.6086 + 8 -154.1341909201 0.932E-03 0.3330803446 0.0131828603 570.6275 + 12 -154.1350155569 0.716E-03 0.3384432892 0.0133142673 611.6405 + 14 -154.1350114202 0.648E-03 0.3386404511 0.0133038435 618.7235 + 15 -154.1350514411 0.604E-03 0.3388501572 0.0133111688 631.6815 + 17 -154.1348152873 0.540E-03 0.3377752965 0.0132587727 637.4971 + 19 -154.1348505512 0.502E-03 0.3380501729 0.0132617746 728.2335 + 22 -154.1350954001 0.461E-03 0.3394508302 0.0133069306 731.7445 + 23 -154.1349894909 0.453E-03 0.3388736138 0.0132880100 774.8490 + 25 -154.1349780231 0.444E-03 0.3386798538 0.0132914182 780.7640 + 26 -154.1348682833 0.440E-03 0.3381835857 0.0132678782 802.9820 + 27 -154.1348983852 0.425E-03 0.3384079453 0.0132719484 811.8066 + 28 -154.1349673943 0.415E-03 0.3387684772 0.0132856312 861.0975 + 30 -154.1348917096 0.395E-03 0.3384538222 0.0132686928 925.2050 + 31 -154.1350545093 0.380E-03 0.3394131265 0.0132972069 960.1985 + 32 -154.1350499235 0.368E-03 0.3394250772 0.0132953799 973.0447 + 42 -154.1351487976 0.336E-03 0.3400236112 0.0133112357 1020.9486 + 43 -154.1351454325 0.328E-03 0.3399291817 0.0133134192 1030.8970 + 47 -154.1351584377 0.314E-03 0.3401294425 0.0133126010 1059.0345 + 50 -154.1350821187 0.319E-03 0.3394612163 0.0133082295 1123.7056 + 62 -154.1350321414 0.283E-03 0.3391250745 0.0133016978 1134.6142 + 65 -154.1350119980 0.265E-03 0.3389945783 0.0132991967 1162.8980 + 68 -154.1350300775 0.256E-03 0.3390756857 0.0133030043 1183.9385 + 71 -154.1350236890 0.251E-03 0.3389828255 0.0133039343 1245.2561 + 93 -154.1349831425 0.199E-03 0.3386193609 0.0132998228 1248.2935 + 97 -154.1350247978 0.198E-03 0.3387588523 0.0133103904 1255.0855 + 100 -154.1350112438 0.190E-03 0.3387795413 0.0133055304 1273.3337 + 101 -154.1349880374 0.189E-03 0.3386579700 0.0133011776 1276.7257 + 105 -154.1349310540 0.188E-03 0.3382673400 0.0132935065 1281.7137 + 107 -154.1349106578 0.185E-03 0.3381488271 0.0132897337 1314.1048 + 115 -154.1348356043 0.176E-03 0.3378154976 0.0132724569 1315.9555 + 118 -154.1348172403 0.173E-03 0.3377401045 0.0132682413 1319.8491 + 119 -154.1348187897 0.171E-03 0.3378343055 0.0132662125 1322.9885 + 122 -154.1348672815 0.170E-03 0.3380448831 0.0132774851 1337.1081 + 123 -154.1348487335 0.170E-03 0.3379543395 0.0132735622 1377.8965 + 124 -154.1348463019 0.169E-03 0.3379127467 0.0132741376 1384.4989 + 137 -154.1347519105 0.157E-03 0.3373919861 0.0132567985 1415.1915 + 141 -154.1347645929 0.152E-03 0.3374660283 0.0132587451 1417.5305 + 142 -154.1347580349 0.151E-03 0.3374049716 0.0132582172 1423.8475 + 149 -154.1346790071 0.144E-03 0.3369102754 0.0132452045 1428.9997 + 150 -154.1346889285 0.143E-03 0.3369711337 0.0132469835 1448.0795 + 151 -154.1346870539 0.142E-03 0.3369811709 0.0132461268 1466.5000 + 154 -154.1346821675 0.140E-03 0.3369444563 0.0132455241 1468.5445 + 155 -154.1346747686 0.139E-03 0.3369100816 0.0132439329 1480.2085 + 160 -154.1347059571 0.137E-03 0.3371364315 0.0132481891 1485.2785 + 163 -154.1346646197 0.134E-03 0.3368879818 0.0132412784 1497.7126 + 167 -154.1346820409 0.133E-03 0.3369984906 0.0132440818 1506.7237 + 168 -154.1346716040 0.133E-03 0.3369507851 0.0132418391 1527.5795 + 171 -154.1346554954 0.127E-03 0.3368605224 0.0132386332 1533.9415 + 172 -154.1346636723 0.127E-03 0.3369025758 0.0132403416 1546.9096 + 174 -154.1346480065 0.126E-03 0.3368099684 0.0132375186 1551.6264 + 181 -154.1346412620 0.121E-03 0.3367599292 0.0132366251 1553.1136 + 186 -154.1346583691 0.117E-03 0.3369208953 0.0132380729 1575.5400 + 191 -154.1347085325 0.117E-03 0.3370606452 0.0132513266 1578.0655 + 192 -154.1347047474 0.116E-03 0.3370337119 0.0132508500 1579.3935 + 193 -154.1346920765 0.116E-03 0.3369567870 0.0132486786 1589.2082 + 194 -154.1346755371 0.117E-03 0.3368614351 0.0132456287 1591.9464 + 195 -154.1346732258 0.116E-03 0.3368413728 0.0132455282 1603.4888 +========== ================= =========== =============== =============== ================= + n_d = 5195839 + Using pt2-matching weight in selection + # PT2 weight 1.479239 0.6729827 + # Total weight 1.479239 0.6876853 + +.. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6577.914838 s ] [ CPU TIME: 452349.076880 s ] <<<<< .. + +* Number of generators 3621568 + +.. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6577.922817 s ] [ CPU TIME: 452349.084786 s ] <<<<< .. + +* Number of selectors 3621568 +* Number of comb teeth 100 +* pt2_n_tasks_max 363 + Using pt2-matching weight in selection + # PT2 weight 0.8177595 1.222854 + # Total weight 0.8177595 1.249569 +* Correlation ratio 0.9015713614164076 + +Summary at N_det = 3674013 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.13393401 -154.06973802 +# Excit. (au) 0.00000000 0.06419599 +# Excit. (eV) 0.00000000 1.74686255 +# PT2 -0.05903972 0.00010652 -0.06493976 0.00011556 +# rPT2 -0.05835865 0.00010529 -0.06409081 0.00011405 +# +# E+PT2 -154.19297373 0.00010652 -154.13467778 0.00011556 +# E+rPT2 -154.19229265 0.00010529 -154.13382882 0.00011405 +# Excit. (au) 0.00000000 0.00015065 0.05829595 0.00015717 +# Excit. (eV) 0.00000000 0.00409927 1.58631422 0.00427671 +# ============ ============================= ============================= + + N_det = 3674013 + N_states = 2 + N_sop = 175937 + + * State 1 + < S^2 > = 1.016839108561949E-011 + E = -154.133934005428 + Variance = 0.314845675624845 + PT norm = 0.108030094115474 + PT2 = -5.903972370928543E-002 + rPT2 = -5.835864902380364E-002 + E+PT2 = -154.192973729138 +/- 1.065222711229785E-004 + E+rPT2 = -154.192292654452 +/- 1.052934438564566E-004 + + * State 2 + < S^2 > = 1.572005578308413E-010 + E = -154.069738015434 + Variance = 0.336870955042996 + PT norm = 0.115091931253139 + PT2 = -6.493976357420540E-002 + rPT2 = -6.409080696238793E-002 + E+PT2 = -154.134677779008 +/- 1.155601553002065E-004 + E+rPT2 = -154.133828822396 +/- 1.140494390224569E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.419598999454479E-002 1.74686254652300 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.829595012962481E-002 1.58631422155913 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.846383205596339E-002 1.59088252324564 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.223544065904 + Vee = 149.415830037345 + Vecp = 0.000000000000000E+000 + T = 154.223960416086 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.967092460459 + Vee = 149.284682557483 + Vecp = 0.000000000000000E+000 + T = 154.162852280498 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0660 -154.20271476 + -0.0810 -154.20970690 + -0.0966 -154.22537776 + -0.1195 -154.22404627 + -0.1515 -154.21355806 + -0.1527 -154.21134669 + -0.2424 -154.22230222 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0740 -154.14053249 0.06218227 1.69206643 + -0.0728 -154.18920110 0.02050580 0.55799147 + -0.0787 -154.21187702 0.01350074 0.36737390 + -0.0923 -154.17657068 0.04747559 1.29187721 + -0.1277 -154.14702927 0.06652879 1.81034120 + -0.2104 -154.13441647 0.07693022 2.09337866 + -0.3244 -154.11406010 0.10824212 2.94541940 + =========== =================== =================== =================== + +* Number of unique beta determinants 680270 +* Number of unique alpha determinants 680270 + +.. >>>>> [ RES MEM : 7.114628 GB ] [ VIRT MEM : 14.097641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6889.616962 s ] [ CPU TIME: 473954.537360 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 8860823 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.76100085303187 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1337397507 0.000094 0.163E-02 -154.0695864749 0.000078 0.194E-02 + 2 -154.1404873076 0.000006 0.204E-03 -154.0772842418 0.000006 0.307E-03 + 3 -154.1406876412 0.000002 0.229E-04 -154.0775306737 0.000002 0.347E-04 + 4 -154.1407241665 0.000000 0.207E-05 -154.0775818892 0.000000 0.259E-05 + 5 -154.1407290718 0.000000 0.569E-06 -154.0775883129 0.000000 0.784E-06 + 6 -154.1407302246 0.000000 0.116E-06 -154.0775896771 0.000000 0.150E-06 + 7 -154.1407305566 0.000000 0.397E-07 -154.0775900358 0.000000 0.371E-07 + 8 -154.1407307504 0.000000 0.225E-07 -154.0775901876 0.000000 0.252E-07 + 9 -154.1407308256 0.000000 0.622E-08 -154.0775902985 0.000000 0.160E-07 + 10 -154.1407308404 0.000000 0.121E-08 -154.0775903335 0.000000 0.501E-08 + 11 -154.1407308432 0.000000 0.204E-09 -154.0775903429 0.000000 0.889E-09 + 12 -154.1407308437 0.000000 0.379E-10 -154.0775903448 0.000000 0.168E-09 + 13 -154.1407308438 0.000000 0.994E-11 -154.0775903451 0.000000 0.491E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.015572 GB ] [ VIRT MEM : 24.379398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10934.055254 s ] [ CPU TIME: 751281.798808 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.245026 GB ] [ VIRT MEM : 14.211414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10935.078091 s ] [ CPU TIME: 751288.597983 s ] <<<<< .. + +* Energy of state 1 -154.1407308437547 +* S^2 of state 1 0.1013774031379030E-09 +* Energy of state 2 -154.0775903451318 +* S^2 of state 2 0.5682334395327018E-09 +* Saved determinants 8860823 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.8177595 1.222854 + # Total weight 0.8177595 1.253395 + +.. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11068.067107 s ] [ CPU TIME: 752742.717414 s ] <<<<< .. + +* Number of generators 8751509 + +.. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11068.086349 s ] [ CPU TIME: 752744.099615 s ] <<<<< .. + +* Number of selectors 8751509 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1407308437547 +* PT2 Energy denominator -154.0775903451318 + +.. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11075.455175 s ] [ CPU TIME: 753019.967806 s ] <<<<< .. + +* Number of generators 8682392 + +.. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11075.473377 s ] [ CPU TIME: 753019.985903 s ] <<<<< .. + +* Number of selectors 8682392 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8976540 +* Number of fragmented tasks 7906 +* Number of threads for PT2 72 +* Memory (Gb) 11.47813018351793 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1931034681 0.120E-02 0.2833129444 0.0102042649 556.6921 + 4 -154.1922089103 0.131E-02 0.2779774543 0.0100425181 723.6534 + 5 -154.1920096431 0.102E-02 0.2771427442 0.0099947553 792.9329 + 6 -154.1922634827 0.876E-03 0.2781789926 0.0100543419 871.8986 + 7 -154.1929884290 0.995E-03 0.2825384779 0.0101816536 887.4692 + 8 -154.1929831817 0.862E-03 0.2829256644 0.0101652173 1017.9871 + 9 -154.1929156547 0.754E-03 0.2824564198 0.0101589577 1064.8284 + 12 -154.1929066723 0.664E-03 0.2827734783 0.0101470961 1153.9009 + 13 -154.1927529039 0.656E-03 0.2820246413 0.0101154453 1172.6602 + 14 -154.1928307799 0.611E-03 0.2824212614 0.0101316997 1271.2127 + 19 -154.1928758693 0.478E-03 0.2829903243 0.0101298050 1354.1079 + 20 -154.1928110870 0.458E-03 0.2826691650 0.0101161026 1435.2691 + 22 -154.1931757065 0.474E-03 0.2845448948 0.0101877524 1438.8409 + 25 -154.1932837383 0.428E-03 0.2853937025 0.0101977816 1496.6086 + 27 -154.1933843649 0.406E-03 0.2859965460 0.0102146131 1556.5763 + 28 -154.1934643572 0.400E-03 0.2867041079 0.0102224785 1617.6080 + 29 -154.1934347141 0.387E-03 0.2864772951 0.0102185173 1723.1980 + 31 -154.1933707598 0.336E-03 0.2861400667 0.0102055726 1730.4647 + 33 -154.1934780129 0.329E-03 0.2868139263 0.0102216049 1772.4249 + 34 -154.1934759101 0.319E-03 0.2868828158 0.0102187167 1821.7026 + 36 -154.1935613406 0.314E-03 0.2873356546 0.0102339946 1867.5831 + 40 -154.1935975447 0.291E-03 0.2876357487 0.0102363310 1872.3060 + 41 -154.1935687938 0.286E-03 0.2874443184 0.0102320956 1918.7692 + 42 -154.1935241541 0.282E-03 0.2871451521 0.0102247697 1959.4489 + 43 -154.1935263532 0.276E-03 0.2871127943 0.0102263404 2055.5629 + 47 -154.1935710359 0.262E-03 0.2873311456 0.0102349834 2059.2522 + 48 -154.1936471297 0.268E-03 0.2877405974 0.0102492766 2108.9121 + 49 -154.1936384925 0.259E-03 0.2877556759 0.0102455724 2110.7148 + 51 -154.1936759201 0.252E-03 0.2879896407 0.0102507930 2146.2101 + 54 -154.1936537840 0.238E-03 0.2877047629 0.0102509804 2186.2420 + 60 -154.1937324884 0.219E-03 0.2883407870 0.0102584863 2194.0646 + 61 -154.1936909863 0.219E-03 0.2880610364 0.0102522075 2243.6323 + 62 -154.1936818644 0.216E-03 0.2880322006 0.0102497262 2260.6685 + 63 -154.1936777989 0.212E-03 0.2880364480 0.0102481311 2268.2434 + 65 -154.1937091928 0.211E-03 0.2881789137 0.0102550989 2330.0055 + 68 -154.1936853999 0.200E-03 0.2881854093 0.0102460395 2389.2562 + 80 -154.1936893366 0.182E-03 0.2881898590 0.0102485206 2405.2044 + 83 -154.1937162415 0.180E-03 0.2883402174 0.0102532384 2412.0492 + 85 -154.1937090828 0.178E-03 0.2882801796 0.0102523144 2448.5596 + 87 -154.1936599353 0.177E-03 0.2879559204 0.0102445932 2450.1172 + 89 -154.1936319546 0.169E-03 0.2877711637 0.0102401800 2454.1438 + 90 -154.1936134392 0.168E-03 0.2876750135 0.0102366478 2456.8840 + 91 -154.1936192756 0.166E-03 0.2877255840 0.0102373218 2497.4481 + 95 -154.1935894259 0.161E-03 0.2875876937 0.0102304409 2528.4916 + 97 -154.1936036419 0.158E-03 0.2876898078 0.0102322668 2533.9345 + 99 -154.1936292951 0.154E-03 0.2877775356 0.0102389063 2538.2514 + 100 -154.1936650972 0.157E-03 0.2879817644 0.0102453531 2556.6167 + 103 -154.1936576387 0.154E-03 0.2879705498 0.0102431800 2559.2563 + 104 -154.1936603242 0.152E-03 0.2879910918 0.0102433674 2578.1390 + 105 -154.1936472966 0.151E-03 0.2879302243 0.0102405162 2585.6727 + 107 -154.1936530479 0.149E-03 0.2879387716 0.0102420739 2622.3617 + 111 -154.1935980115 0.148E-03 0.2876745203 0.0102308076 2627.4583 + 113 -154.1935728609 0.146E-03 0.2875552258 0.0102257129 2632.2512 + 114 -154.1935785859 0.149E-03 0.2875491216 0.0102282106 2634.8403 + 115 -154.1936088766 0.151E-03 0.2877278890 0.0102335748 2644.9967 + 117 -154.1936311554 0.149E-03 0.2878572573 0.0102373925 2663.2399 + 120 -154.1936096365 0.147E-03 0.2876870592 0.0102348747 2690.9715 + 121 -154.1936304901 0.147E-03 0.2878072852 0.0102388927 2704.0755 + 122 -154.1936530533 0.148E-03 0.2879681566 0.0102422555 2714.0716 + 124 -154.1936474276 0.143E-03 0.2879548688 0.0102406093 2717.5685 + 125 -154.1936581934 0.143E-03 0.2880378213 0.0102419120 2756.8676 + 126 -154.1936417817 0.142E-03 0.2879615814 0.0102384651 2803.0557 + 135 -154.1935640936 0.136E-03 0.2874995232 0.0102248918 2818.9773 + 137 -154.1935778042 0.134E-03 0.2875967071 0.0102265592 2851.4848 + 139 -154.1935693581 0.132E-03 0.2875399139 0.0102249995 2867.2448 + 142 -154.1935483545 0.131E-03 0.2874690071 0.0102196710 2869.7415 + 143 -154.1935465257 0.131E-03 0.2873816855 0.0102220181 2900.6827 + 146 -154.1935980117 0.132E-03 0.2876516286 0.0102319872 2913.4759 + 148 -154.1936155929 0.133E-03 0.2877115903 0.0102363406 2926.1949 + 149 -154.1936246486 0.132E-03 0.2877498566 0.0102384901 2940.5623 + 151 -154.1936165672 0.131E-03 0.2876883870 0.0102375348 2952.2614 + 152 -154.1936369431 0.131E-03 0.2877926890 0.0102414485 2961.3425 + 153 -154.1936324435 0.130E-03 0.2877639557 0.0102405486 2968.2418 + 155 -154.1936357727 0.129E-03 0.2877574639 0.0102419136 3001.0728 + 159 -154.1936200893 0.129E-03 0.2876676020 0.0102392322 3006.9910 + 160 -154.1936229476 0.128E-03 0.2876917372 0.0102395465 3015.6913 + 161 -154.1936270220 0.128E-03 0.2877196263 0.0102401650 3017.0497 + 163 -154.1936397136 0.127E-03 0.2878106968 0.0102419426 3045.4930 + 165 -154.1936279158 0.126E-03 0.2877061820 0.0102411087 3069.9576 + 168 -154.1936787258 0.128E-03 0.2879915813 0.0102504493 3082.4188 + 171 -154.1936805055 0.128E-03 0.2880284453 0.0102498832 3115.0565 + 172 -154.1936933936 0.128E-03 0.2880944317 0.0102524040 3117.0170 + 175 -154.1937060005 0.126E-03 0.2881726300 0.0102548964 3120.5239 + 176 -154.1937054313 0.126E-03 0.2881772046 0.0102546236 3145.0270 + 177 -154.1937086538 0.125E-03 0.2882074225 0.0102548489 3180.6192 + 186 -154.1936820372 0.122E-03 0.2880419782 0.0102504825 3214.3037 + 191 -154.1936881845 0.118E-03 0.2880655818 0.0102518344 3262.0909 + 197 -154.1937460779 0.122E-03 0.2884160547 0.0102618343 3273.0310 + 202 -154.1937842820 0.121E-03 0.2886916249 0.0102671363 3275.6286 + 203 -154.1937812787 0.120E-03 0.2886876241 0.0102661580 3286.4303 + 207 -154.1938042741 0.115E-03 0.2887633032 0.0102721254 3310.5692 + 214 -154.1938109220 0.116E-03 0.2887920506 0.0102735765 3332.3512 + 217 -154.1938148482 0.114E-03 0.2888084629 0.0102745604 3366.2521 + 221 -154.1937906763 0.114E-03 0.2886936982 0.0102695697 3368.7610 + 224 -154.1937976401 0.113E-03 0.2887485493 0.0102704665 3375.7264 + 226 -154.1937924368 0.112E-03 0.2887339516 0.0102690486 3381.4803 + 227 -154.1937992273 0.112E-03 0.2887685438 0.0102703827 3397.2491 + 228 -154.1938118747 0.112E-03 0.2888366842 0.0102728828 3430.3020 + 234 -154.1938557691 0.111E-03 0.2891024712 0.0102804126 3431.8263 + 235 -154.1938639790 0.111E-03 0.2891465276 0.0102820477 3432.8882 + 236 -154.1938594633 0.111E-03 0.2891275277 0.0102809885 3434.9384 + 241 -154.1938264627 0.110E-03 0.2889364509 0.0102750235 3451.3746 + 244 -154.1938221000 0.110E-03 0.2889209365 0.0102740378 3479.4850 + 250 -154.1938368782 0.109E-03 0.2889914277 0.0102767521 3481.6939 + 251 -154.1938252262 0.109E-03 0.2889220126 0.0102747391 3506.8868 + 254 -154.1938192621 0.109E-03 0.2888858588 0.0102736542 3510.1679 + 257 -154.1938310624 0.106E-03 0.2889948262 0.0102745059 3519.9012 + 258 -154.1938314118 0.105E-03 0.2890100672 0.0102741480 3546.2050 + 266 -154.1938125607 0.102E-03 0.2889044372 0.0102706073 3580.1634 +========== ================= =========== =============== =============== ================= + +.. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14689.083019 s ] [ CPU TIME: 1003107.194243 s ] <<<<< .. + +* Number of generators 8673124 + +.. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14689.101825 s ] [ CPU TIME: 1003107.212951 s ] <<<<< .. + +* Number of selectors 8673124 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 8985778 +* Number of fragmented tasks 8488 +* Number of threads for PT2 72 +* Memory (Gb) 11.47767202362418 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1350336249 0.434E-03 0.3056979378 0.0113932261 660.8961 + 4 -154.1364120647 0.146E-02 0.3120075952 0.0117145916 663.2286 + 5 -154.1357878071 0.124E-02 0.3085529210 0.0116032730 750.4893 + 6 -154.1356402983 0.879E-03 0.3079058245 0.0115747544 814.0710 + 7 -154.1354735823 0.748E-03 0.3068803362 0.0115428457 928.3498 + 8 -154.1350888991 0.757E-03 0.3050129938 0.0114655825 993.4797 + 9 -154.1353915813 0.699E-03 0.3065754742 0.0115254054 1143.0769 + 12 -154.1346826590 0.743E-03 0.3034196398 0.0113668424 1162.7029 + 13 -154.1349693757 0.737E-03 0.3054651027 0.0114094105 1206.7528 + 14 -154.1350083077 0.671E-03 0.3057669701 0.0114114223 1232.5808 + 15 -154.1351408404 0.639E-03 0.3065192155 0.0114363462 1288.7695 + 18 -154.1348954980 0.594E-03 0.3048079411 0.0114004065 1326.8567 + 19 -154.1347854984 0.543E-03 0.3041553000 0.0113800599 1401.0578 + 20 -154.1347284945 0.518E-03 0.3039393662 0.0113652523 1467.7913 + 21 -154.1348666596 0.512E-03 0.3045219064 0.0113965366 1472.4856 + 22 -154.1348553905 0.488E-03 0.3044907106 0.0113941125 1479.2109 + 23 -154.1349705856 0.486E-03 0.3049460411 0.0114198746 1530.7638 + 25 -154.1349862324 0.446E-03 0.3049717776 0.0114248450 1540.9138 + 27 -154.1348812628 0.433E-03 0.3043782158 0.0114061661 1660.6425 + 28 -154.1349543835 0.424E-03 0.3048374853 0.0114182030 1667.5278 + 29 -154.1349671035 0.409E-03 0.3048475587 0.0114210340 1675.7184 + 30 -154.1349876903 0.396E-03 0.3048958255 0.0114263265 1739.1638 + 32 -154.1349258664 0.379E-03 0.3045621058 0.0114136705 1780.2449 + 33 -154.1350223967 0.380E-03 0.3049778431 0.0114345010 1797.7598 + 34 -154.1350175715 0.371E-03 0.3049139793 0.0114353570 1920.0674 + 40 -154.1354238823 0.386E-03 0.3071802719 0.0115100758 1934.0988 + 41 -154.1353558677 0.382E-03 0.3068664838 0.0114955722 2001.0770 + 42 -154.1353990119 0.367E-03 0.3071290202 0.0115025935 2040.8400 + 43 -154.1353534072 0.362E-03 0.3068333674 0.0114954103 2062.2386 + 44 -154.1352853691 0.360E-03 0.3065092805 0.0114808324 2068.2669 + 47 -154.1352015879 0.334E-03 0.3060593682 0.0114647952 2110.8628 + 48 -154.1352580833 0.318E-03 0.3064147639 0.0114735037 2117.3895 + 49 -154.1352027204 0.317E-03 0.3060669562 0.0114650123 2184.6982 + 50 -154.1352139711 0.304E-03 0.3060727144 0.0114686924 2205.0358 + 53 -154.1352755738 0.286E-03 0.3064061629 0.0114804689 2210.3318 + 54 -154.1352518461 0.282E-03 0.3063253854 0.0114749072 2221.5534 + 55 -154.1352970905 0.280E-03 0.3065425342 0.0114843840 2230.3968 + 58 -154.1353454801 0.274E-03 0.3068126784 0.0114926952 2266.3477 + 59 -154.1353486249 0.271E-03 0.3068652260 0.0114919803 2298.9014 + 67 -154.1353989378 0.238E-03 0.3072052092 0.0114994503 2418.1107 + 78 -154.1352666769 0.214E-03 0.3063782185 0.0114783494 2424.5186 + 80 -154.1352568506 0.209E-03 0.3063028511 0.0114774772 2433.8868 + 83 -154.1352610298 0.204E-03 0.3063228668 0.0114782635 2452.4375 + 84 -154.1352742683 0.202E-03 0.3064087373 0.0114804522 2493.8895 + 85 -154.1353177612 0.201E-03 0.3066836680 0.0114879126 2512.3488 + 89 -154.1352728243 0.195E-03 0.3064219203 0.0114793237 2534.0058 + 91 -154.1352317435 0.193E-03 0.3062037634 0.0114717686 2547.4648 + 92 -154.1352261558 0.191E-03 0.3061313411 0.0114723671 2583.0528 + 98 -154.1352191190 0.181E-03 0.3061340980 0.0114700103 2594.3509 + 100 -154.1352255267 0.175E-03 0.3061154976 0.0114731374 2626.6563 + 103 -154.1352103000 0.171E-03 0.3060744354 0.0114690888 2637.2514 + 104 -154.1352377860 0.171E-03 0.3062140726 0.0114745835 2659.5257 + 109 -154.1352381684 0.166E-03 0.3062339904 0.0114740685 2668.9211 + 111 -154.1352104854 0.165E-03 0.3061108174 0.0114682896 2671.2855 + 113 -154.1352267585 0.162E-03 0.3062021452 0.0114708017 2753.1202 + 122 -154.1351849416 0.157E-03 0.3059786983 0.0114629921 2777.3249 + 123 -154.1351533421 0.154E-03 0.3058040336 0.0114570501 2800.1557 + 126 -154.1351370211 0.152E-03 0.3056966624 0.0114540007 2819.0628 + 127 -154.1351329561 0.150E-03 0.3056564623 0.0114539203 2821.0207 + 128 -154.1351407737 0.149E-03 0.3056777328 0.0114561447 2851.8289 + 131 -154.1351290679 0.145E-03 0.3056122766 0.0114536503 2855.4192 + 134 -154.1351171173 0.144E-03 0.3055638765 0.0114508729 2876.2446 + 136 -154.1351102773 0.143E-03 0.3055271808 0.0114497226 2891.1844 + 137 -154.1351158577 0.142E-03 0.3055586219 0.0114506843 2913.0850 + 140 -154.1351322521 0.139E-03 0.3056407667 0.0114542990 2920.3548 + 143 -154.1351387207 0.137E-03 0.3056595985 0.0114561194 2959.3469 + 147 -154.1351133869 0.137E-03 0.3054566390 0.0114531501 2974.9254 + 149 -154.1351251806 0.136E-03 0.3055439710 0.0114546232 2976.3845 + 150 -154.1351191220 0.135E-03 0.3055067387 0.0114535960 2977.6817 + 151 -154.1351298809 0.134E-03 0.3055718652 0.0114553973 3016.6110 + 153 -154.1351144854 0.133E-03 0.3054867577 0.0114525224 3031.2103 + 156 -154.1350741870 0.132E-03 0.3052469765 0.0114458057 3041.7379 + 158 -154.1350689491 0.131E-03 0.3052320696 0.0114445980 3043.9390 + 159 -154.1350584591 0.131E-03 0.3052028837 0.0114418551 3068.3972 + 160 -154.1350512074 0.130E-03 0.3051622022 0.0114405173 3093.0227 + 163 -154.1350525954 0.129E-03 0.3051936745 0.0114398588 3116.7949 + 167 -154.1350427572 0.127E-03 0.3051726504 0.0114371707 3126.7586 + 170 -154.1350634215 0.124E-03 0.3053328262 0.0114397823 3185.1979 + 172 -154.1350763056 0.125E-03 0.3054204803 0.0114417384 3190.2647 + 176 -154.1350499318 0.124E-03 0.3053003050 0.0114360115 3217.7016 + 181 -154.1350416165 0.123E-03 0.3052651815 0.0114343073 3241.9844 + 182 -154.1350361427 0.122E-03 0.3052381860 0.0114331593 3254.6408 + 188 -154.1349955110 0.121E-03 0.3049785446 0.0114264430 3286.7084 + 193 -154.1350163858 0.118E-03 0.3051535873 0.0114286644 3311.0233 + 194 -154.1350214211 0.118E-03 0.3051800698 0.0114296737 3317.6147 + 195 -154.1350347548 0.118E-03 0.3052548105 0.0114320122 3318.8008 + 198 -154.1350283924 0.117E-03 0.3052301661 0.0114305768 3368.6722 + 212 -154.1350564732 0.116E-03 0.3054190764 0.0114350601 3377.3430 + 214 -154.1350739942 0.116E-03 0.3055036858 0.0114386061 3391.7878 + 215 -154.1350444036 0.118E-03 0.3053713978 0.0114318749 3424.9008 + 218 -154.1350302998 0.116E-03 0.3052811713 0.0114295592 3431.0954 + 226 -154.1350988287 0.114E-03 0.3056996387 0.0114410273 3457.8609 + 227 -154.1350947262 0.113E-03 0.3056725875 0.0114403820 3484.5169 + 234 -154.1351189041 0.112E-03 0.3057743052 0.0114458015 3515.6660 + 235 -154.1351250592 0.111E-03 0.3058233261 0.0114464422 3525.8573 + 245 -154.1351473439 0.107E-03 0.3059281669 0.0114512857 3530.1821 + 248 -154.1351398986 0.107E-03 0.3059236574 0.0114488207 3538.5633 +========== ================= =========== =============== =============== ================= + n_d = 12531096 + Using pt2-matching weight in selection + # PT2 weight 0.8177595 1.222854 + # Total weight 0.8177595 1.253395 + +.. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18279.351626 s ] [ CPU TIME: 1252144.770126 s ] <<<<< .. + +* Number of generators 8751509 + +.. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18279.371053 s ] [ CPU TIME: 1252144.789451 s ] <<<<< .. + +* Number of selectors 8751509 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.5631661 1.775675 + # Total weight 0.5631661 1.820024 +* Correlation ratio 0.9115244239982504 + +Summary at N_det = 8860823 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14073084 -154.07759035 +# Excit. (au) 0.00000000 0.06314050 +# Excit. (eV) 0.00000000 1.71814115 +# PT2 -0.05308412 0.00009852 -0.05755270 0.00010648 +# rPT2 -0.05254438 0.00009752 -0.05690121 0.00010527 +# +# E+PT2 -154.19381496 0.00009852 -154.13514304 0.00010648 +# E+rPT2 -154.19327522 0.00009752 -154.13449156 0.00010527 +# Excit. (au) 0.00000000 0.00013933 0.05867192 0.00014507 +# Excit. (eV) 0.00000000 0.00379145 1.59654489 0.00394748 +# ============ ============================= ============================= + + N_det = 8860823 + N_states = 2 + N_sop = 346919 + + * State 1 + < S^2 > = 1.013774031379030E-010 + E = -154.140730843755 + Variance = 0.288891398880131 + PT norm = 0.101350959136596 + PT2 = -5.308411713389684E-002 + rPT2 = -5.254438036979728E-002 + E+PT2 = -154.193814960889 +/- 9.852353274615861E-005 + E+rPT2 = -154.193275224124 +/- 9.752178729717738E-005 + + * State 2 + < S^2 > = 5.682334395327018E-010 + E = -154.077590345132 + Variance = 0.305940492514204 + PT norm = 0.107001863650475 + PT2 = -5.755269560019242E-002 + rPT2 = -5.690121094250473E-002 + E+PT2 = -154.135143040732 +/- 1.064782373040732E-004 + E+rPT2 = -154.134491556074 +/- 1.052729255935127E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.314049862291427E-002 1.71814115215808 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.867192015661868E-002 1.59654489108890 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.878366805021074E-002 1.59958570734527 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.230593489488 + Vee = 149.401492617961 + Vecp = 0.000000000000000E+000 + T = 154.238550420727 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.972074882249 + Vee = 149.265673055202 + Vecp = 0.000000000000000E+000 + T = 154.178991874871 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0584 -154.20215485 + -0.0660 -154.20246409 + -0.0810 -154.20764204 + -0.0966 -154.22036003 + -0.1195 -154.22097858 + -0.1515 -154.21330620 + -0.1527 -154.21148375 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0641 -154.13973668 0.06241816 1.69848541 + -0.0740 -154.14018316 0.06228093 1.69475115 + -0.0728 -154.17243874 0.03520330 0.95793086 + -0.0787 -154.18705793 0.03330210 0.90619661 + -0.0923 -154.17451174 0.04646684 1.26442766 + -0.1277 -154.15132066 0.06198554 1.68671324 + -0.2104 -154.13772499 0.07375876 2.00707898 + =========== =================== =================== =================== + +* Number of unique beta determinants 1260819 +* Number of unique alpha determinants 1260819 + +.. >>>>> [ RES MEM : 13.564663 GB ] [ VIRT MEM : 21.505630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19982.751483 s ] [ CPU TIME: 1370897.445718 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 21346991 +* Number of threads for diagonalization 72 +* Memory(Gb) 32.03523048758507 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1404019808 0.000143 0.199E-02 -154.0773287338 0.000112 0.220E-02 + 2 -154.1489991201 0.000007 0.310E-03 -154.0865620002 0.000005 0.419E-03 + 3 -154.1492895449 0.000001 0.291E-04 -154.0868834486 0.000001 0.427E-04 + 4 -154.1493387080 0.000000 0.304E-05 -154.0869454968 0.000000 0.323E-05 + 5 -154.1493453801 0.000000 0.921E-06 -154.0869533770 0.000000 0.105E-05 + 6 -154.1493472866 0.000000 0.185E-06 -154.0869553629 0.000000 0.230E-06 + 7 -154.1493479872 0.000000 0.771E-07 -154.0869559088 0.000000 0.492E-07 + 8 -154.1493483127 0.000000 0.273E-07 -154.0869560724 0.000000 0.182E-07 + 9 -154.1493483941 0.000000 0.552E-08 -154.0869561269 0.000000 0.421E-08 + 10 -154.1493484078 0.000000 0.108E-08 -154.0869561371 0.000000 0.695E-09 + 11 -154.1493484106 0.000000 0.229E-09 -154.0869561388 0.000000 0.126E-09 + 12 -154.1493484112 0.000000 0.494E-10 -154.0869561391 0.000000 0.246E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.157249 GB ] [ VIRT MEM : 45.999298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40403.932791 s ] [ CPU TIME: 2787394.515494 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.413593 GB ] [ VIRT MEM : 21.346447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40406.253694 s ] [ CPU TIME: 2787401.899804 s ] <<<<< .. + +* Energy of state 1 -154.1493484111993 +* S^2 of state 1 0.2528290781827656E-10 +* Energy of state 2 -154.0869561390905 +* S^2 of state 2 0.2449983792000899E-10 +* Saved determinants 21346991 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.5631661 1.775675 + # Total weight 0.5631661 1.822269 + +.. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40729.004986 s ] [ CPU TIME: 2790762.797737 s ] <<<<< .. + +* Number of generators 21120575 + +.. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40729.052518 s ] [ CPU TIME: 2790766.213481 s ] <<<<< .. + +* Number of selectors 21120575 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1493484111993 +* PT2 Energy denominator -154.0869561390905 + +.. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40748.330709 s ] [ CPU TIME: 2791425.101275 s ] <<<<< .. + +* Number of generators 20952479 + +.. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40748.375837 s ] [ CPU TIME: 2791425.146240 s ] <<<<< .. + +* Number of selectors 20952479 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 21249700 +* Number of fragmented tasks 8097 +* Number of threads for PT2 72 +* Memory (Gb) 14.71596019092947 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1931193103 0.168E-02 0.2452738662 0.0082409626 1036.2088 + 4 -154.1928768663 0.122E-02 0.2439046159 0.0081960993 1265.2401 + 5 -154.1940058688 0.153E-02 0.2498495540 0.0084179579 1380.3744 + 6 -154.1937614338 0.119E-02 0.2491179824 0.0083573063 1570.6716 + 7 -154.1936170564 0.915E-03 0.2480363900 0.0083381415 1733.1832 + 8 -154.1935670445 0.757E-03 0.2477308443 0.0083288638 1918.8960 + 9 -154.1937406726 0.683E-03 0.2492219605 0.0083406588 2052.0212 + 10 -154.1934851034 0.677E-03 0.2477873275 0.0082900327 2115.9522 + 12 -154.1934850507 0.670E-03 0.2477731309 0.0082898104 2245.2503 + 14 -154.1933326554 0.588E-03 0.2467875949 0.0082668754 2324.7797 + 15 -154.1934792879 0.567E-03 0.2474877634 0.0082995324 2389.2882 + 17 -154.1933669228 0.516E-03 0.2467604161 0.0082800591 2467.5012 + 18 -154.1936502763 0.572E-03 0.2485591588 0.0083256544 2480.1292 + 19 -154.1938868742 0.592E-03 0.2500805854 0.0083627454 2642.4068 + 20 -154.1937061812 0.590E-03 0.2489407515 0.0083333921 2757.2557 + 21 -154.1936017540 0.573E-03 0.2483632517 0.0083126430 2778.6697 + 22 -154.1936019876 0.546E-03 0.2482609752 0.0083147428 2792.5518 + 24 -154.1938513072 0.513E-03 0.2495129050 0.0083652739 2921.1706 + 27 -154.1939643840 0.462E-03 0.2501135749 0.0083885706 3091.0113 + 28 -154.1941260310 0.474E-03 0.2509334887 0.0084202684 3171.4831 + 29 -154.1941982401 0.463E-03 0.2512134694 0.0084370682 3292.1071 + 30 -154.1943051153 0.448E-03 0.2517176853 0.0084600701 3374.1842 + 32 -154.1943873891 0.432E-03 0.2519969046 0.0084821855 3475.2643 + 33 -154.1944347951 0.422E-03 0.2522371741 0.0084909929 3540.8285 + 34 -154.1943878373 0.398E-03 0.2519842054 0.0084824304 3631.2942 + 37 -154.1943081581 0.365E-03 0.2515655488 0.0084671004 3645.3102 + 38 -154.1942860071 0.356E-03 0.2514786918 0.0084618303 3675.2193 + 39 -154.1941856342 0.361E-03 0.2508710579 0.0084445690 3692.5065 + 40 -154.1941994763 0.352E-03 0.2509682793 0.0084465325 3795.0623 + 41 -154.1941852965 0.330E-03 0.2509194006 0.0084423891 3841.3082 + 42 -154.1941335315 0.326E-03 0.2506588682 0.0084319668 3965.6929 + 43 -154.1941518670 0.319E-03 0.2507610336 0.0084357734 4044.4843 + 47 -154.1942785607 0.304E-03 0.2515383614 0.0084583722 4133.2888 + 49 -154.1942923160 0.293E-03 0.2514802086 0.0084643184 4184.9892 + 50 -154.1942650093 0.288E-03 0.2512854531 0.0084603508 4187.8575 + 51 -154.1942996710 0.285E-03 0.2514452107 0.0084679582 4240.2735 + 53 -154.1942385268 0.283E-03 0.2509969772 0.0084600713 4291.3416 + 54 -154.1941736426 0.285E-03 0.2506007817 0.0084489944 4316.3252 + 58 -154.1942273727 0.267E-03 0.2508960866 0.0084586736 4452.4342 + 61 -154.1942086042 0.269E-03 0.2508880815 0.0084516067 4502.9582 + 63 -154.1942070841 0.261E-03 0.2507875201 0.0084537476 4524.6674 + 66 -154.1941854271 0.248E-03 0.2507361704 0.0084479849 4542.1492 + 69 -154.1941717879 0.240E-03 0.2506277532 0.0084464416 4596.6231 + 71 -154.1942095616 0.234E-03 0.2508357994 0.0084536748 4605.9767 + 73 -154.1941747399 0.229E-03 0.2505750327 0.0084490724 4609.7620 + 74 -154.1941868319 0.226E-03 0.2506525974 0.0084509729 4658.1222 + 75 -154.1941757352 0.223E-03 0.2506006807 0.0084486848 4720.0824 + 78 -154.1942166893 0.222E-03 0.2508089881 0.0084561562 4724.0262 + 79 -154.1942053781 0.219E-03 0.2507144721 0.0084548935 4737.3812 + 80 -154.1941902884 0.217E-03 0.2506090528 0.0084527841 4763.3452 + 81 -154.1941758223 0.215E-03 0.2504904907 0.0084511435 4774.3392 + 82 -154.1941920596 0.213E-03 0.2505785208 0.0084543150 4784.4980 + 83 -154.1941857453 0.210E-03 0.2505566609 0.0084526535 4799.4468 + 84 -154.1942198956 0.207E-03 0.2507925216 0.0084575855 4830.2326 + 85 -154.1942315786 0.205E-03 0.2508502893 0.0084599798 4840.0072 + 86 -154.1941969839 0.206E-03 0.2506235871 0.0084546671 4884.8496 + 87 -154.1941684942 0.206E-03 0.2504314621 0.0084501799 4888.0627 + 89 -154.1941667430 0.201E-03 0.2504450726 0.0084493833 4913.3363 + 90 -154.1941455030 0.200E-03 0.2503143165 0.0084457445 4932.7392 + 91 -154.1941970705 0.196E-03 0.2506094893 0.0084549360 4970.0192 + 92 -154.1942083719 0.194E-03 0.2506822651 0.0084566697 5000.2428 + 93 -154.1942578183 0.199E-03 0.2509607466 0.0084656171 5028.9905 + 96 -154.1942631103 0.194E-03 0.2510217352 0.0084657195 5084.9231 + 98 -154.1942565520 0.191E-03 0.2509803822 0.0084641169 5105.2060 + 100 -154.1942595408 0.188E-03 0.2509673614 0.0084654000 5108.4085 + 103 -154.1942335546 0.186E-03 0.2508016838 0.0084613623 5140.0951 + 104 -154.1942263940 0.185E-03 0.2507503859 0.0084602672 5158.8302 + 105 -154.1942545730 0.185E-03 0.2509169726 0.0084653306 5194.7670 + 107 -154.1942758146 0.183E-03 0.2510211619 0.0084695251 5222.9012 + 109 -154.1942397242 0.184E-03 0.2508108888 0.0084629973 5266.6465 + 113 -154.1942532069 0.176E-03 0.2508938774 0.0084653949 5314.4631 + 114 -154.1942589381 0.174E-03 0.2509766895 0.0084652160 5333.7392 + 117 -154.1942156821 0.172E-03 0.2507180781 0.0084576712 5340.2142 + 118 -154.1942528097 0.175E-03 0.2509054469 0.0084651046 5359.0167 + 119 -154.1942493184 0.173E-03 0.2508526386 0.0084653662 5370.0584 + 120 -154.1942544044 0.170E-03 0.2508699049 0.0084667772 5439.4591 + 123 -154.1942423185 0.167E-03 0.2508091700 0.0084643591 5472.4559 + 125 -154.1942294064 0.164E-03 0.2507250290 0.0084623801 5486.0017 + 126 -154.1942199214 0.163E-03 0.2506676765 0.0084607198 5533.9685 + 128 -154.1942296676 0.162E-03 0.2507168276 0.0084627083 5561.0093 + 131 -154.1942214995 0.161E-03 0.2506379255 0.0084619410 5562.8518 + 132 -154.1942408383 0.161E-03 0.2507617534 0.0084649669 5584.7270 + 134 -154.1942745346 0.160E-03 0.2509537898 0.0084711459 5617.9885 + 135 -154.1943040894 0.160E-03 0.2511360748 0.0084760553 5620.6993 + 136 -154.1943106062 0.159E-03 0.2511877185 0.0084767173 5628.1096 + 137 -154.1943139207 0.158E-03 0.2511853543 0.0084780969 5653.9833 + 138 -154.1943057536 0.157E-03 0.2511558965 0.0084761122 5711.8926 + 139 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0.0084967256 6157.7516 + 171 -154.1944391472 0.142E-03 0.2516885268 0.0085073100 6163.7285 + 172 -154.1944521295 0.141E-03 0.2517425347 0.0085101059 6204.1566 + 173 -154.1944633953 0.141E-03 0.2517875588 0.0085125763 6217.9396 + 174 -154.1944719352 0.140E-03 0.2518563516 0.0085135840 6224.5642 + 175 -154.1944852476 0.140E-03 0.2519250177 0.0085161574 6252.0635 + 176 -154.1944831288 0.139E-03 0.2518960702 0.0085162423 6305.1080 + 181 -154.1944820645 0.137E-03 0.2518836571 0.0085162780 6335.3860 + 182 -154.1944894599 0.137E-03 0.2519095685 0.0085180587 6351.6537 + 185 -154.1945078094 0.135E-03 0.2519658702 0.0085226619 6354.1306 + 186 -154.1945219554 0.135E-03 0.2520548602 0.0085250448 6375.3638 + 188 -154.1945032125 0.135E-03 0.2519505073 0.0085214725 6433.4436 + 193 -154.1945451056 0.136E-03 0.2522539562 0.0085272502 6453.3741 + 194 -154.1945529073 0.135E-03 0.2523424111 0.0085275556 6471.3424 + 197 -154.1945872366 0.134E-03 0.2525543111 0.0085333177 6512.8299 + 201 -154.1945902747 0.132E-03 0.2526064388 0.0085329278 6578.6628 + 208 -154.1946099745 0.128E-03 0.2527005209 0.0085371795 6579.8258 + 212 -154.1946209607 0.125E-03 0.2527704857 0.0085389319 6605.2795 + 214 -154.1946107532 0.124E-03 0.2527131361 0.0085371005 6667.6718 + 216 -154.1946144851 0.123E-03 0.2527321274 0.0085377131 6673.0914 + 217 -154.1946288541 0.123E-03 0.2528121287 0.0085404431 6690.8936 + 220 -154.1946198023 0.121E-03 0.2527609540 0.0085387259 6722.7670 + 224 -154.1946249749 0.120E-03 0.2528212027 0.0085388868 6749.6975 + 226 -154.1946136483 0.120E-03 0.2527420765 0.0085371854 6762.5992 + 228 -154.1946083200 0.118E-03 0.2527329330 0.0085357127 6773.6434 + 229 -154.1946102338 0.118E-03 0.2527451423 0.0085360328 6800.1845 + 231 -154.1946136303 0.117E-03 0.2527937349 0.0085359465 6827.8406 + 232 -154.1946059299 0.116E-03 0.2527456657 0.0085346846 6864.7542 + 235 -154.1946044153 0.116E-03 0.2527456107 0.0085340851 6875.1670 + 237 -154.1946018062 0.115E-03 0.2527275771 0.0085336991 6877.9043 + 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MEM : 29.083740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48802.800392 s ] [ CPU TIME: 3357051.897978 s ] <<<<< .. + +* Number of generators 20952678 + +.. >>>>> [ RES MEM : 21.698017 GB ] [ VIRT MEM : 29.083740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48802.843944 s ] [ CPU TIME: 3357051.941368 s ] <<<<< .. + +* Number of selectors 20952678 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 21269701 +* Number of fragmented tasks 8751 +* Number of threads for PT2 72 +* Memory (Gb) 14.71597002841532 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0095246244 8486.5388 + 452 -154.1360808968 0.916E-04 0.2680344355 0.0095215356 8519.8281 +========== ================= =========== =============== =============== ================= + n_d = 30189204 + Using pt2-matching weight in selection + # PT2 weight 0.5631661 1.775675 + # Total weight 0.5631661 1.822269 + +.. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57418.926498 s ] [ CPU TIME: 3962496.089362 s ] <<<<< .. + +* Number of generators 21120575 + +.. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57418.972135 s ] [ CPU TIME: 3962496.134836 s ] <<<<< .. + +* Number of selectors 21120575 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6024435 1.659907 + # Total weight 0.6024435 1.703463 +* Correlation ratio 0.9245013155852997 + +Summary at N_det = 21346991 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.14934841 -154.08695614 +# Excit. (au) 0.00000000 0.06239227 +# Excit. (eV) 0.00000000 1.69778086 +# PT2 -0.04529546 0.00008835 -0.04912476 0.00009161 +# rPT2 -0.04491197 0.00008761 -0.04866143 0.00009075 +# +# E+PT2 -154.19464387 0.00008835 -154.13608090 0.00009161 +# E+rPT2 -154.19426038 0.00008761 -154.13561757 0.00009075 +# Excit. (au) 0.00000000 0.00012495 0.05856297 0.00012727 +# Excit. (eV) 0.00000000 0.00340007 1.59358019 0.00346330 +# ============ ============================= ============================= + + N_det = 21346991 + N_states = 2 + N_sop = 793582 + + * State 1 + < S^2 > = 2.528290781827656E-011 + E = -154.149348411199 + Variance = 0.253058322301044 + PT norm = 9.240477757223792E-002 + PT2 = -4.529545503244855E-002 + rPT2 = -4.491196777684946E-002 + E+PT2 = -154.194643866232 +/- 8.835306645501390E-005 + E+rPT2 = -154.194260378976 +/- 8.760503831500901E-005 + + * State 2 + < S^2 > = 2.449983792000899E-011 + E = -154.086956139090 + Variance = 0.268034435497240 + PT norm = 9.757835598626961E-002 + PT2 = -4.912475770863179E-002 + rPT2 = -4.866142620873184E-002 + E+PT2 = -154.136080896799 +/- 9.160978229589515E-005 + E+rPT2 = -154.135617565299 +/- 9.074574347277426E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.239227210880927E-002 1.69778086370523 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.856296943262603E-002 1.59358018972398 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.864281367692570E-002 1.59575286312515 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.236751085356 + Vee = 149.380520050406 + Vecp = 0.000000000000000E+000 + T = 154.257063016706 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.970788509950 + Vee = 149.237894829568 + Vecp = 0.000000000000000E+000 + T = 154.196117934246 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0525 -154.20005740 + -0.0584 -154.20083091 + -0.0660 -154.20149488 + -0.0810 -154.20547537 + -0.0966 -154.21576661 + -0.1195 -154.21768741 + -0.1515 -154.21228299 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0569 -154.14226740 0.05779000 1.57254654 + -0.0641 -154.14123037 0.05960054 1.62181403 + -0.0740 -154.14086733 0.06062754 1.64976010 + -0.0728 -154.16084699 0.04462838 1.21440064 + -0.0787 -154.17092873 0.04483788 1.22010128 + -0.0923 -154.16779173 0.04989568 1.35773117 + -0.1277 -154.15267357 0.05960941 1.62205533 + =========== =================== =================== =================== + +* Number of unique beta determinants 2282755 +* Number of unique alpha determinants 2282755 + +.. >>>>> [ RES MEM : 28.770493 GB ] [ VIRT MEM : 38.479721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66731.406899 s ] [ CPU TIME: 4605870.332544 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 51273302 +* Number of threads for diagonalization 72 +* Memory(Gb) 74.74256183207035 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1480811972 0.000830 0.271E-02 -154.0549920971 0.004429 0.393E-01 + 2 -154.1591287038 0.000079 0.531E-03 -154.0911618527 0.001102 0.250E-02 + 3 -154.1596672733 0.000022 0.455E-04 -154.0964323327 0.000326 0.516E-03 + 4 -154.1597530084 0.000008 0.619E-05 -154.0978007227 0.000106 0.231E-03 + 5 -154.1597664440 0.000003 0.171E-05 -154.0981402530 0.000031 0.308E-04 + 6 -154.1597703326 0.000001 0.393E-06 -154.0982165928 0.000009 0.739E-05 + 7 -154.1597717754 0.000000 0.145E-06 -154.0982368366 0.000002 0.172E-05 + 8 -154.1597722395 0.000000 0.360E-07 -154.0982418485 0.000001 0.449E-06 + 9 -154.1597723538 0.000000 0.105E-07 -154.0982431130 0.000000 0.126E-06 + 10 -154.1597723846 0.000000 0.328E-08 -154.0982434544 0.000000 0.448E-07 + 11 -154.1597723935 0.000000 0.925E-09 -154.0982435673 0.000000 0.144E-07 + 12 -154.1597723960 0.000000 0.256E-09 -154.0982436079 0.000000 0.477E-08 + 13 -154.1597723967 0.000000 0.627E-10 -154.0982436206 0.000000 0.140E-08 + 14 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09 + 1 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09 + 2 -154.1597723969 0.000000 0.488E-11 -154.0982436252 0.000000 0.153E-09 + 3 -154.1597723969 0.000000 0.129E-11 -154.0982436256 0.000000 0.509E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 87.616718 GB ] [ VIRT MEM : 97.311768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224466.600387 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.404324 GB ] [ VIRT MEM : 38.097393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224472.813897 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1597723969243 +* S^2 of state 1 0.5242290648284225E-11 +* Energy of state 2 -154.0982436256169 +* S^2 of state 2 0.1648679045706355E-09 +* Saved determinants 51273302 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 0.6024435 1.659907 + # Total weight 0.6024435 1.707948 + +.. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225254.414045 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 50768012 + +.. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225254.528186 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 50768012 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1597723969243 +* PT2 Energy denominator -154.0982436256169 + +.. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225304.322030 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 50324249 + +.. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225304.430252 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 50324249 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 50630708 +* Number of fragmented tasks 8448 +* Number of threads for PT2 72 +* Memory (Gb) 22.47444045629352 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1980575390 0.201E-02 0.2204108675 0.0069799959 1945.3995 + 4 -154.1973167983 0.154E-02 0.2186618357 0.0067914424 2313.9376 + 5 -154.1963765198 0.149E-02 0.2129135050 0.0066333161 2701.3080 + 6 -154.1961759933 0.128E-02 0.2120337544 0.0065907450 3074.5699 + 7 -154.1966928419 0.115E-02 0.2145897462 0.0066951755 3330.5839 + 8 -154.1967914670 0.997E-03 0.2151095511 0.0067131877 3539.5692 + 9 -154.1967104391 0.891E-03 0.2149557649 0.0066896680 3874.5689 + 10 -154.1963328590 0.880E-03 0.2128251829 0.0066190677 4006.2380 + 11 -154.1960421694 0.852E-03 0.2108154670 0.0065750989 4175.9353 + 12 -154.1958880615 0.735E-03 0.2100747132 0.0065435969 4258.7918 + 13 -154.1957290542 0.679E-03 0.2090912648 0.0065172969 4308.3048 + 14 -154.1956709926 0.630E-03 0.2087527971 0.0065058256 4508.4234 + 15 -154.1958372430 0.610E-03 0.2095502038 0.0065387560 4714.2781 + 16 -154.1957094917 0.585E-03 0.2088998637 0.0065125787 4769.5689 + 17 -154.1956312371 0.555E-03 0.2082024857 0.0065048943 4771.4873 + 18 -154.1956127557 0.523E-03 0.2080649538 0.0065021059 4985.2824 + 19 -154.1961100456 0.726E-03 0.2106746952 0.0065970415 5238.4421 + 20 -154.1959650518 0.704E-03 0.2098913189 0.0065690246 5500.5699 + 21 -154.1959333951 0.670E-03 0.2095786140 0.0065667668 5559.4197 + 22 -154.1959917666 0.626E-03 0.2097737822 0.0065832942 5636.9456 + 23 -154.1960072925 0.598E-03 0.2098221313 0.0065869918 5698.7927 + 24 -154.1960466459 0.567E-03 0.2100215666 0.0065945578 5778.9609 + 25 -154.1959720577 0.549E-03 0.2096380961 0.0065799400 5828.9740 + 26 -154.1960817558 0.539E-03 0.2104306973 0.0065963218 5916.5517 + 27 -154.1961509506 0.523E-03 0.2108597199 0.0066077703 6071.6853 + 28 -154.1960865335 0.508E-03 0.2106385979 0.0065914371 6354.4917 + 29 -154.1961179648 0.491E-03 0.2108855714 0.0065955307 6498.0096 + 30 -154.1960635979 0.446E-03 0.2105382780 0.0065862941 6654.8488 + 31 -154.1960752043 0.431E-03 0.2105175275 0.0065909768 6691.6601 + 32 -154.1961321988 0.421E-03 0.2109948855 0.0065970567 6849.7986 + 33 -154.1962169961 0.415E-03 0.2116083392 0.0066079572 7087.3607 + 34 -154.1961376887 0.411E-03 0.2111231915 0.0065942038 7228.6575 + 37 -154.1961315976 0.390E-03 0.2110107113 0.0065944213 7339.1578 + 38 -154.1961419430 0.380E-03 0.2111321445 0.0065941639 7489.4289 + 39 -154.1960852259 0.374E-03 0.2109044190 0.0065817163 7595.0954 + 41 -154.1959727116 0.377E-03 0.2101788804 0.0065640828 7703.2812 + 42 -154.1959932961 0.369E-03 0.2102689613 0.0065687071 7785.1538 + 43 -154.1959634645 0.361E-03 0.2100596192 0.0065647707 7975.3839 + 44 -154.1958883620 0.361E-03 0.2095632388 0.0065526901 8100.8300 + 47 -154.1957913750 0.349E-03 0.2087577286 0.0065427365 8318.9434 + 49 -154.1958382636 0.331E-03 0.2089055216 0.0065553302 8437.6892 + 51 -154.1959404373 0.329E-03 0.2094467617 0.0065751291 8583.6672 + 52 -154.1959581960 0.327E-03 0.2094952173 0.0065797246 8613.5374 + 54 -154.1959955606 0.317E-03 0.2096979005 0.0065864477 8670.5153 + 56 -154.1958888136 0.309E-03 0.2090507623 0.0065687824 8780.2229 + 58 -154.1959795030 0.307E-03 0.2096180548 0.0065830978 8818.6293 + 59 -154.1959230952 0.307E-03 0.2092189768 0.0065752978 8862.3891 + 60 -154.1959043787 0.303E-03 0.2091755164 0.0065701367 8980.3541 + 61 -154.1959141895 0.295E-03 0.2092009198 0.0065726225 9009.6464 + 65 -154.1958788569 0.285E-03 0.2089337186 0.0065678609 9042.9139 + 67 -154.1958370217 0.280E-03 0.2087453078 0.0065588532 9049.6214 + 68 -154.1958609111 0.277E-03 0.2088471814 0.0065639483 9102.8115 + 69 -154.1958100039 0.277E-03 0.2085332998 0.0065553132 9154.1190 + 71 -154.1958453349 0.271E-03 0.2087562214 0.0065614192 9223.3896 + 73 -154.1959285434 0.273E-03 0.2092759129 0.0065748234 9274.8407 + 74 -154.1959845966 0.275E-03 0.2095178724 0.0065870046 9360.5181 + 76 -154.1960456782 0.274E-03 0.2098353892 0.0065984475 9370.2981 + 77 -154.1961347216 0.285E-03 0.2103633101 0.0066138086 9439.4806 + 78 -154.1961277109 0.281E-03 0.2103053379 0.0066128964 9495.1190 + 79 -154.1961324290 0.278E-03 0.2103145039 0.0066142725 9535.4943 + 80 -154.1961432897 0.274E-03 0.2104254835 0.0066147375 9610.7870 + 82 -154.1961256976 0.267E-03 0.2103533244 0.0066109244 9627.5650 + 84 -154.1962065100 0.266E-03 0.2108394465 0.0066245121 9697.5390 + 85 -154.1962286297 0.264E-03 0.2109921663 0.0066276396 9708.1924 + 86 -154.1962187607 0.261E-03 0.2109090243 0.0066264318 9773.6500 + 87 -154.1962362754 0.259E-03 0.2110416595 0.0066287501 9812.8251 + 89 -154.1962038267 0.255E-03 0.2108487222 0.0066230488 9875.2179 + 90 -154.1961895264 0.253E-03 0.2107765612 0.0066203744 9884.3960 + 91 -154.1961453007 0.254E-03 0.2105032433 0.0066131374 9981.2670 + 92 -154.1961506585 0.251E-03 0.2105293954 0.0066142202 10005.2624 + 93 -154.1961535686 0.248E-03 0.2105355987 0.0066152245 10025.9942 + 94 -154.1961589031 0.244E-03 0.2105261557 0.0066169448 10087.3839 + 96 -154.1961823663 0.241E-03 0.2106778142 0.0066208438 10122.7603 + 97 -154.1961494446 0.241E-03 0.2104876809 0.0066149208 10150.1499 + 98 -154.1961573869 0.237E-03 0.2105614776 0.0066154318 10165.7409 + 100 -154.1962539381 0.243E-03 0.2111199077 0.0066323531 10194.0079 + 101 -154.1962320602 0.242E-03 0.2110032630 0.0066283427 10216.0312 + 103 -154.1962076653 0.238E-03 0.2108032718 0.0066256170 10279.4099 + 104 -154.1962469641 0.239E-03 0.2110288492 0.0066327562 10351.2855 + 105 -154.1962572568 0.237E-03 0.2111137499 0.0066338007 10381.1474 + 106 -154.1962301710 0.237E-03 0.2110091984 0.0066275622 10389.9559 + 107 -154.1962236986 0.235E-03 0.2109588991 0.0066267487 10446.3450 + 109 -154.1962539597 0.233E-03 0.2111490845 0.0066318114 10462.6898 + 110 -154.1962204961 0.233E-03 0.2109587130 0.0066257736 10503.1370 + 111 -154.1961797024 0.235E-03 0.2106819982 0.0066196273 10585.6574 + 113 -154.1961822300 0.230E-03 0.2107578952 0.0066184173 10598.5239 + 114 -154.1961613734 0.229E-03 0.2106329887 0.0066146487 10610.7120 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Number of fragmented tasks 9196 +* Number of threads for PT2 72 +* Memory (Gb) 22.47734879281372 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. 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0.0072877496 15231.6011 + 283 -154.1372350860 0.124E-03 0.2205448322 0.0072903952 15232.7413 + 284 -154.1372317056 0.124E-03 0.2205249326 0.0072898184 15310.5035 + 287 -154.1372309032 0.122E-03 0.2204844710 0.0072906328 15386.8687 + 292 -154.1372258446 0.121E-03 0.2204456892 0.0072901837 15433.0781 + 294 -154.1372252969 0.120E-03 0.2204432593 0.0072901571 15474.8799 + 296 -154.1372169575 0.119E-03 0.2203823128 0.0072889529 15488.6895 + 297 -154.1372136655 0.119E-03 0.2203569201 0.0072885045 15523.2831 + 299 -154.1372202669 0.118E-03 0.2203799667 0.0072901291 15631.7362 + 305 -154.1372014312 0.116E-03 0.2202596425 0.0072871328 15699.3598 + 308 -154.1372120028 0.115E-03 0.2203277154 0.0072888260 15710.2550 + 310 -154.1372228905 0.115E-03 0.2203813239 0.0072910220 15721.6243 + 311 -154.1372249247 0.115E-03 0.2203936681 0.0072913406 15756.8218 + 312 -154.1372297452 0.114E-03 0.2204262349 0.0072921463 15765.6707 + 316 -154.1372372921 0.114E-03 0.2204651188 0.0072935690 15844.2199 + 320 -154.1372424233 0.113E-03 0.2205078803 0.0072941510 15892.1696 + 322 -154.1372531333 0.113E-03 0.2205820445 0.0072957338 15981.6645 + 328 -154.1372733504 0.112E-03 0.2207062978 0.0072991883 15997.5584 + 329 -154.1372614112 0.113E-03 0.2206343682 0.0072971610 16011.1458 + 333 -154.1372805363 0.112E-03 0.2207451108 0.0073004333 16065.1758 + 335 -154.1372803195 0.111E-03 0.2207412432 0.0073004876 16066.7566 + 339 -154.1372635648 0.111E-03 0.2206428033 0.0072976221 16074.4220 + 340 -154.1372704821 0.110E-03 0.2206910270 0.0072986730 16087.0990 + 342 -154.1372514625 0.111E-03 0.2205660108 0.0072956977 16129.3545 + 343 -154.1372495749 0.110E-03 0.2205537339 0.0072953408 16149.2480 + 344 -154.1372447940 0.110E-03 0.2205289664 0.0072944141 16198.5517 + 348 -154.1372531243 0.110E-03 0.2205944830 0.0072954285 16204.2449 + 350 -154.1372382740 0.109E-03 0.2205079155 0.0072928549 16245.7852 + 351 -154.1372390091 0.109E-03 0.2205080114 0.0072931830 16257.8853 + 352 -154.1372431193 0.109E-03 0.2205263012 0.0072940155 16269.4005 + 353 -154.1372396682 0.108E-03 0.2204970720 0.0072936239 16306.4310 + 356 -154.1372378779 0.108E-03 0.2204780963 0.0072934903 16314.5722 + 357 -154.1372394333 0.107E-03 0.2204837823 0.0072939069 16369.3204 + 360 -154.1372354135 0.107E-03 0.2204666544 0.0072930677 16377.6885 + 361 -154.1372431420 0.107E-03 0.2205197705 0.0072941876 16451.5646 + 362 -154.1372458860 0.107E-03 0.2205461202 0.0072944325 16470.9137 + 369 -154.1372626145 0.105E-03 0.2206429709 0.0072973726 16498.1022 + 371 -154.1372626275 0.105E-03 0.2206499751 0.0072971909 16592.1724 + 375 -154.1372425035 0.104E-03 0.2205244430 0.0072939190 16674.4180 + 383 -154.1372405913 0.104E-03 0.2204964613 0.0072941219 16679.7035 + 384 -154.1372440079 0.104E-03 0.2205168780 0.0072946960 16682.8725 + 385 -154.1372367041 0.104E-03 0.2204647175 0.0072936896 16731.4528 + 386 -154.1372330245 0.104E-03 0.2204417495 0.0072930529 16763.3514 + 387 -154.1372320042 0.103E-03 0.2204290834 0.0072930733 16789.6603 + 388 -154.1372307281 0.103E-03 0.2204223399 0.0072928039 16794.3274 + 390 -154.1372418448 0.103E-03 0.2204879240 0.0072946922 16834.1319 + 392 -154.1372517154 0.103E-03 0.2205573051 0.0072961097 16841.9387 + 394 -154.1372393456 0.102E-03 0.2204831893 0.0072939636 16867.1196 + 395 -154.1372341756 0.101E-03 0.2204556070 0.0072929729 16887.7189 + 398 -154.1372518827 0.102E-03 0.2205585724 0.0072961478 16891.5316 + 400 -154.1372437162 0.102E-03 0.2205051186 0.0072948832 16898.3557 + 401 -154.1372372545 0.102E-03 0.2204655400 0.0072937770 16900.0324 + 402 -154.1372352934 0.101E-03 0.2204553596 0.0072933795 16956.3187 + 404 -154.1372333473 0.101E-03 0.2204408764 0.0072931600 16962.9403 + 405 -154.1372350139 0.101E-03 0.2204477658 0.0072935252 17061.9112 + 407 -154.1372268886 0.100E-03 0.2204013992 0.0072920272 17066.2334 + 415 -154.1372043928 0.100E-03 0.2202633132 0.0072881984 17107.3615 + 420 -154.1372154237 0.994E-04 0.2203262250 0.0072901752 17119.5465 + 421 -154.1372084565 0.994E-04 0.2202865599 0.0072889384 17140.2416 + 422 -154.1372050487 0.992E-04 0.2202724074 0.0072881975 17174.3460 + 423 -154.1372125441 0.984E-04 0.2202973357 0.0072901246 17194.2671 + 425 -154.1372174876 0.980E-04 0.2203264862 0.0072909759 17221.7056 + 431 -154.1372130438 0.970E-04 0.2203133129 0.0072899217 17243.3605 + 432 -154.1372068018 0.970E-04 0.2202760422 0.0072888337 17290.7916 + 437 -154.1371927480 0.963E-04 0.2202063435 0.0072860483 17312.5914 + 439 -154.1371974233 0.959E-04 0.2202200682 0.0072872298 17325.2729 + 440 -154.1371914805 0.959E-04 0.2201856195 0.0072861638 17348.5296 + 442 -154.1372033189 0.959E-04 0.2202463229 0.0072884974 17379.8755 + 444 -154.1372061400 0.955E-04 0.2202532044 0.0072892565 17388.2408 + 446 -154.1372084899 0.951E-04 0.2202593481 0.0072898542 17401.9205 + 449 -154.1372127512 0.946E-04 0.2202705578 0.0072911083 17428.5685 + 452 -154.1371992667 0.946E-04 0.2202128809 0.0072880412 17436.4719 + 453 -154.1372056716 0.946E-04 0.2202459717 0.0072892484 17470.7605 + 454 -154.1372071397 0.944E-04 0.2202673127 0.0072891948 17504.1527 + 455 -154.1372130056 0.944E-04 0.2203020570 0.0072902254 17515.3630 + 460 -154.1372065365 0.948E-04 0.2202476987 0.0072895100 17535.1578 + 463 -154.1372016872 0.943E-04 0.2202183842 0.0072887239 17588.3393 + 472 -154.1372022819 0.929E-04 0.2202218060 0.0072888181 17600.0749 + 473 -154.1372035860 0.927E-04 0.2202300975 0.0072890325 17635.8890 + 474 -154.1372023613 0.925E-04 0.2202235896 0.0072887820 17645.1145 + 475 -154.1371959665 0.925E-04 0.2201855762 0.0072876734 17665.8354 + 479 -154.1372042145 0.924E-04 0.2202456442 0.0072888208 17676.9305 + 482 -154.1372060688 0.921E-04 0.2202553600 0.0072891685 17694.9289 + 483 -154.1372164780 0.925E-04 0.2203213436 0.0072908495 17709.6115 + 484 -154.1372261008 0.928E-04 0.2203754455 0.0072925932 17745.5686 + 489 -154.1372222862 0.919E-04 0.2203637497 0.0072916700 17810.2171 + 492 -154.1372230895 0.916E-04 0.2203687015 0.0072918172 17836.8308 + 496 -154.1372143025 0.911E-04 0.2203176959 0.0072902301 17858.9555 + 497 -154.1372126919 0.909E-04 0.2203094224 0.0072899099 17871.6900 + 502 -154.1372223039 0.902E-04 0.2203738763 0.0072913350 17915.7222 + 511 -154.1372256685 0.892E-04 0.2203760022 0.0072924369 17951.1134 + 513 -154.1372254510 0.888E-04 0.2203737821 0.0072924601 17970.6674 + 516 -154.1372248665 0.890E-04 0.2203747328 0.0072922514 17981.3831 + 520 -154.1372290616 0.884E-04 0.2203981655 0.0072930219 17988.0356 + 521 -154.1372273554 0.883E-04 0.2203916626 0.0072926541 18002.3465 + 525 -154.1372269398 0.876E-04 0.2203800922 0.0072928973 18043.1328 + 531 -154.1372348633 0.878E-04 0.2204286234 0.0072943006 18109.5744 + 537 -154.1372163363 0.874E-04 0.2203119708 0.0072912513 18117.7966 + 539 -154.1372199735 0.871E-04 0.2203348774 0.0072918463 18161.6684 + 542 -154.1372153718 0.867E-04 0.2203084842 0.0072909794 18169.1575 + 544 -154.1372198662 0.866E-04 0.2203376695 0.0072917115 18212.6505 + 545 -154.1372174402 0.865E-04 0.2203159013 0.0072914419 18223.5684 + 550 -154.1371931272 0.860E-04 0.2201826046 0.0072868881 18241.5283 + 553 -154.1371943633 0.855E-04 0.2201894639 0.0072871264 18269.3494 + 556 -154.1371983612 0.853E-04 0.2202141368 0.0072877515 18274.9094 + 557 -154.1371995557 0.851E-04 0.2202233810 0.0072878815 18330.5665 + 559 -154.1371943867 0.849E-04 0.2201857061 0.0072872091 18346.3397 + 562 -154.1371922017 0.848E-04 0.2201899065 0.0072863800 18375.5475 + 564 -154.1371852844 0.847E-04 0.2201500832 0.0072851685 18423.8965 + 569 -154.1371894676 0.842E-04 0.2201807303 0.0072857217 18440.8928 + 570 -154.1371906697 0.840E-04 0.2201880934 0.0072859321 18502.3600 + 578 -154.1371909518 0.840E-04 0.2201968569 0.0072858686 18513.5925 + 579 -154.1371976940 0.841E-04 0.2202370795 0.0072869971 18583.4395 + 586 -154.1372191909 0.842E-04 0.2203496124 0.0072910639 18628.7514 + 591 -154.1372273682 0.843E-04 0.2204070809 0.0072922759 18654.1081 + 593 -154.1372414574 0.838E-04 0.2204731823 0.0072952227 18737.4166 + 606 -154.1372247218 0.826E-04 0.2203795193 0.0072921509 18749.8676 + 608 -154.1372194163 0.824E-04 0.2203500838 0.0072911649 18772.6757 + 612 -154.1372281940 0.822E-04 0.2204032387 0.0072926133 18801.3935 + 614 -154.1372252340 0.820E-04 0.2203822376 0.0072921942 18811.6246 + 616 -154.1372210644 0.819E-04 0.2203517273 0.0072916233 18841.4596 + 618 -154.1372181056 0.816E-04 0.2203416421 0.0072909189 18846.4399 + 622 -154.1372205329 0.812E-04 0.2203433725 0.0072916605 18883.9394 + 625 -154.1372168893 0.810E-04 0.2203256325 0.0072908782 18896.3470 + 626 -154.1372192719 0.809E-04 0.2203395498 0.0072912865 18898.4034 + 627 -154.1372210687 0.808E-04 0.2203500726 0.0072916251 18951.6484 + 637 -154.1372114810 0.804E-04 0.2202933395 0.0072899272 18960.2826 + 638 -154.1371935791 0.798E-04 0.2201853140 0.0072867813 18988.5976 + 639 -154.1371923100 0.797E-04 0.2201776340 0.0072865818 18989.6030 + 640 -154.1371937745 0.796E-04 0.2201901601 0.0072867423 19026.6395 + 642 -154.1371888058 0.794E-04 0.2201602801 0.0072859012 19044.9224 + 645 -154.1371894427 0.791E-04 0.2201704289 0.0072858653 19115.4355 + 657 -154.1371944900 0.779E-04 0.2202077977 0.0072866179 19133.3041 + 658 -154.1371966468 0.778E-04 0.2202220274 0.0072869677 19262.1620 +========== ================= =========== =============== =============== ================= + n_d = 72511399 + Using pt2-matching weight in selection + # PT2 weight 0.6024435 1.659907 + # Total weight 0.6024435 1.707948 + +.. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264291.939773 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 50768012 + +.. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264292.051067 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 50768012 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 0.6238070 1.603060 + # Total weight 0.6238070 1.649456 +* Correlation ratio 0.9398982504660316 + +Summary at N_det = 51273302 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.15977240 -154.09824363 +# Excit. (au) 0.00000000 0.06152877 +# Excit. (eV) 0.00000000 1.67428380 +# PT2 -0.03606876 0.00007037 -0.03895420 0.00007673 +# rPT2 -0.03583366 0.00006991 -0.03867239 0.00007618 +# +# E+PT2 -154.19584116 0.00007037 -154.13719783 0.00007673 +# E+rPT2 -154.19560605 0.00006991 -154.13691601 0.00007618 +# Excit. (au) 0.00000000 0.00009952 0.05864333 0.00010411 +# Excit. (eV) 0.00000000 0.00270803 1.59576702 0.00283310 +# ============ ============================= ============================= + + N_det = 51273302 + N_states = 2 + N_sop = 2028674 + + * State 1 + < S^2 > = 5.242290648284225E-012 + E = -154.159772396924 + Variance = 0.208653503183223 + PT norm = 8.100046463636221E-002 + PT2 = -3.606876454556772E-002 + rPT2 = -3.583365722327958E-002 + E+PT2 = -154.195841161470 +/- 7.037012276069307E-005 + E+rPT2 = -154.195606054148 +/- 6.991142861522400E-005 + + * State 2 + < S^2 > = 1.648679045706355E-010 + E = -154.098243625617 + Variance = 0.220232726264761 + PT norm = 8.536522072444065E-002 + PT2 = -3.895420198721915E-002 + rPT2 = -3.867238775456031E-002 + E+PT2 = -154.137197827604 +/- 7.673231938508095E-005 + E+rPT2 = -154.136916013371 +/- 7.617719930548761E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 6.152877130736556E-002 1.67428380089706 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.864333386571412E-002 1.59576701818860 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.869004077609929E-002 1.59703797845298 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.247784372581 + Vee = 149.357380327414 + Vecp = 0.000000000000000E+000 + T = 154.280812041198 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.971741291589 + Vee = 149.205027348372 + Vecp = 0.000000000000000E+000 + T = 154.218650710556 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0449 -154.20091767 + -0.0525 -154.20058985 + -0.0584 -154.20080227 + -0.0660 -154.20116155 + -0.0810 -154.20385971 + -0.0966 -154.21178482 + -0.1195 -154.21440052 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0487 -154.14194293 0.05897473 1.60478487 + -0.0569 -154.14206446 0.05852539 1.59255748 + -0.0641 -154.14164393 0.05915833 1.60978089 + -0.0740 -154.14132198 0.05983957 1.62831838 + -0.0728 -154.15332870 0.05053102 1.37501949 + -0.0787 -154.16013458 0.05165024 1.40547507 + -0.0923 -154.16059036 0.05381016 1.46424964 + =========== =================== =================== =================== + +* Number of unique beta determinants 4114410 +* Number of unique alpha determinants 4114410 + +.. >>>>> [ RES MEM : 64.493908 GB ] [ VIRT MEM : 77.617008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314098.208061 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 4 +* Number of determinants 122037711 +* Number of threads for diagonalization 72 +* Memory(Gb) 101.2613119743764 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 1 -154.1521343843 0.008802 0.729E-02 -154.0906654254 0.008984 0.782E-02 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 104.504452 GB ] [ VIRT MEM : 144.903156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363560.868613 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 63.588112 GB ] [ VIRT MEM : 76.707336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363565.007776 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1521343842839 +* S^2 of state 1 0.8802143089669113E-02 +* Energy of state 2 -154.0906654254167 +* S^2 of state 2 0.8984143831331276E-02 +* Saved determinants 122037711 +Wall time: 101:30:08 + diff --git a/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.scf.out b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.scf.out new file mode 100644 index 0000000..97c10e2 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.scf.out @@ -0,0 +1,309 @@ +Date: 25/01/2021 10:23:23 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.98:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001172 s ] [ CPU TIME: 0.056851 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070701 s ] [ CPU TIME: 2.352396 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082670 s ] [ CPU TIME: 2.913637 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086200 s ] [ CPU TIME: 3.072123 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089068 s ] [ CPU TIME: 3.198195 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091634 s ] [ CPU TIME: 3.315233 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095887 s ] [ CPU TIME: 3.513840 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 4.197757 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113019 s ] [ CPU TIME: 4.318679 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115705 s ] [ CPU TIME: 4.445239 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118096 s ] [ CPU TIME: 4.557934 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + * mo_label Canonical +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181713 s ] [ CPU TIME: 7.599760 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192650 s ] [ CPU TIME: 8.134919 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193228 s ] [ CPU TIME: 8.164026 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197697 s ] [ CPU TIME: 8.386334 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203687 s ] [ CPU TIME: 8.718340 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203932 s ] [ CPU TIME: 8.732316 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216700 s ] [ CPU TIME: 9.432818 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217379 s ] [ CPU TIME: 9.470889 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023102 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.249423 s ] [ CPU TIME: 11.229121 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.252349 s ] [ CPU TIME: 11.388370 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.253103 s ] [ CPU TIME: 11.431105 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 78.5885690000000 s + wall time : 1.43303608894348 s ( x 54.8406070205392 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091606 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.719191 s ] [ CPU TIME: 92.341569 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.722753 s ] [ CPU TIME: 92.584673 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.723421 s ] [ CPU TIME: 92.631575 s ] <<<<< .. + +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.724028 s ] [ CPU TIME: 92.673741 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.095730 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.728166 s ] [ CPU TIME: 92.952548 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.729899 s ] [ CPU TIME: 93.074836 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.730471 s ] [ CPU TIME: 93.115576 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.731053 s ] [ CPU TIME: 93.156451 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.731384 s ] [ CPU TIME: 93.180077 s ] <<<<< .. + + Energy of the guess = -153.599389512946 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5993895130 -0.0000000001 0.0000034377 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098083 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.760176 s ] [ CPU TIME: 95.210647 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.099491 GB ] [ VIRT MEM : 5.379044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.027978 s ] [ CPU TIME: 111.417749 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2582129542 + 2 -11.2574243549 + 3 -11.2571934249 + 4 -11.2564069300 + 5 -1.1810993645 + 6 -0.8822357897 + 7 -0.8765085885 + 8 -0.7110169765 + 9 -0.7097069937 + 10 -0.5532126789 + 11 -0.5256075265 + 12 -0.5186928100 + 13 -0.4774933842 + 14 -0.2324523136 + 15 0.0308223275 + 16 0.0808021385 + 17 0.0855869638 + 18 0.0859007797 + 19 0.1015334131 + 20 0.1321082632 + 21 0.1395712692 + 22 0.1621307534 + 23 0.1688031825 + 24 0.1697767926 + 25 0.1699055327 + 26 0.1750246992 + 27 0.1806473526 + 28 0.2192981037 + 29 0.2496253769 + 30 0.2519490134 + 31 0.2897502638 + 32 0.3032290963 + 33 0.3457430700 + 34 0.3823558674 + 35 0.3908671035 + 36 0.4019257753 + 37 0.4489032318 + 38 0.4577708509 + 39 0.5239539216 + 40 0.7807133618 + 41 0.8095481360 + 42 0.8798444013 + 43 0.9198551774 + 44 0.9369595150 + 45 0.9396366930 + 46 0.9506154725 + 47 0.9540462874 + 48 0.9938006759 + 49 1.0279730232 + 50 1.0860991245 + 51 1.1282350636 + 52 1.1331850606 + 53 1.1544277187 + 54 1.2354162382 + 55 1.2492301160 + 56 1.2615740008 + 57 1.4862947689 + 58 1.4884987855 + 59 1.4897282261 + 60 1.5624843882 + 61 1.5828334402 + 62 1.8064649241 + 63 1.8095000148 + 64 1.8900276395 + 65 1.9029418510 + 66 2.1567140501 + 67 2.2903174600 + 68 2.2934629435 + 69 2.2966236161 + 70 2.4888396373 + 71 2.4947238048 + 72 2.6322453612 + 73 2.7388078729 + 74 2.7476784316 + 75 2.7483539819 + 76 2.9866339097 + 77 2.9898933049 + 78 2.9938804771 + 79 3.2835795787 + 80 3.4109894432 +======== ================ + + +.. >>>>> [ RES MEM : 0.100845 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.031658 s ] [ CPU TIME: 111.659883 s ] <<<<< .. + +* SCF energy -153.5993895130135 + +.. >>>>> [ RES MEM : 0.101986 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.136353 s ] [ CPU TIME: 118.571185 s ] <<<<< .. + +Wall time: 0:00:06 + diff --git a/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fc.out b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fci.out b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fci.out new file mode 100644 index 0000000..433b58b --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.fci.out @@ -0,0 +1,4227 @@ +Date: 25/02/2021 15:57:21 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.166:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042034 s ] [ CPU TIME: 12.181269 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054479 s ] [ CPU TIME: 12.182178 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405683 s ] [ CPU TIME: 13.731669 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.407465 s ] [ CPU TIME: 13.854549 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.412957 s ] [ CPU TIME: 14.193146 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.415715 s ] [ CPU TIME: 14.379461 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.419258 s ] [ CPU TIME: 14.608488 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.422474 s ] [ CPU TIME: 14.814003 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.455714 s ] [ CPU TIME: 16.976609 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.471325 s ] [ CPU TIME: 18.078244 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.476199 s ] [ CPU TIME: 29.086786 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.478922 s ] [ CPU TIME: 29.263032 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.481809 s ] [ CPU TIME: 29.451011 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.484210 s ] [ CPU TIME: 29.607467 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 100.768827000000 s + wall time : 2.55522608757019 s ( x 39.4363643554621 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072563 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.121665 s ] [ CPU TIME: 121.121736 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 15.47619 % in 2.61172389984131 s 26.1576194763184 MB + Molecular integrals provided: + Size of MO map 54.3733520507812 MB + Number of MO integrals: 2829417 + cpu time : 241.475951000000 s + wall time : 3.53106379508972 s ( x 68.3861762383889 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551044 GB ] [ VIRT MEM : 5.724571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.577603 s ] [ CPU TIME: 361.743950 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551044 GB ] [ VIRT MEM : 5.724571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.618712 s ] [ CPU TIME: 364.655029 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 15186278 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664066 GB ] [ VIRT MEM : 5.837856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.774447 s ] [ CPU TIME: 374.144986 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664066 GB ] [ VIRT MEM : 5.837856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.774950 s ] [ CPU TIME: 374.145349 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116745 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.318483 s ] [ CPU TIME: 374.661488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.116959 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.359070 s ] [ CPU TIME: 375.550807 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116959 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.359734 s ] [ CPU TIME: 375.598636 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117184 GB ] [ VIRT MEM : 6.743137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.360697 s ] [ CPU TIME: 375.661308 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.362878 s ] [ CPU TIME: 375.809675 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.363588 s ] [ CPU TIME: 375.860401 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.364948 s ] [ CPU TIME: 375.957145 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.365568 s ] [ CPU TIME: 376.001510 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.518959 GB ] [ VIRT MEM : 8.637531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.670601 s ] [ CPU TIME: 397.708503 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.518959 GB ] [ VIRT MEM : 8.637531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.691982 s ] [ CPU TIME: 398.063307 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.522625 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.714382 s ] [ CPU TIME: 398.876683 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.522625 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.715479 s ] [ CPU TIME: 398.954938 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.522835 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.753164 s ] [ CPU TIME: 401.600329 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.522835 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.755277 s ] [ CPU TIME: 401.749712 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.766100 s ] [ CPU TIME: 402.519621 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.766756 s ] [ CPU TIME: 402.566614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.767819 s ] [ CPU TIME: 402.642202 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.768917 s ] [ CPU TIME: 402.720123 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.769186 s ] [ CPU TIME: 402.740080 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.770288 s ] [ CPU TIME: 402.817020 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 9.552891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.488126 s ] [ CPU TIME: 417.407899 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 9.552891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.488648 s ] [ CPU TIME: 417.408281 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.489283 s ] [ CPU TIME: 417.433110 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.490862 s ] [ CPU TIME: 417.546326 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.371803 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.509166 s ] [ CPU TIME: 418.843110 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.372936 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.509683 s ] [ CPU TIME: 418.879257 s ] <<<<< .. + +* Energy of state 1 -153.5993895134056 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.154152 s ] [ CPU TIME: 438.546499 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.154814 s ] [ CPU TIME: 438.593585 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.156762 s ] [ CPU TIME: 438.731387 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.157142 s ] [ CPU TIME: 438.758722 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.157432 s ] [ CPU TIME: 438.778856 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5993895134056 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.374466 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.751399 s ] [ CPU TIME: 453.924969 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.374714 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.020235 s ] [ CPU TIME: 466.382271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.374714 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.662086 s ] [ CPU TIME: 494.344126 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.374996 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.696992 s ] [ CPU TIME: 495.504805 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4396277903038369E-10 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.59938951 +# PT2 -0.66835849 0.00000000 +# rPT2 -0.40147329 0.00000000 +# +# E+PT2 -154.26774801 0.00000000 +# E+rPT2 -154.00086280 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.599389513406 + Variance = 1.59219928879176 + PT norm = 0.815330930264378 + PT2 = -0.668358492047946 + rPT2 = -0.401473290469347 + E+PT2 = -154.267748005454 +/- 0.000000000000000E+000 + E+rPT2 = -154.000862803875 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.374996 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.698230 s ] [ CPU TIME: 495.592605 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.207019405685 + Vee = 149.654678384011 + Vecp = 0.000000000000000E+000 + T = 153.503131901224 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.718059 s ] [ CPU TIME: 496.972875 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.720806 s ] [ CPU TIME: 497.158989 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.723317 s ] [ CPU TIME: 497.326016 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.376133 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.572346 s ] [ CPU TIME: 539.553452 s ] <<<<< .. + +* Energy of state 1 -153.6445173350853 +* S^2 of state 1 -0.2161699428481425E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.376335 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.899708 s ] [ CPU TIME: 555.064923 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 2.376335 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.899991 s ] [ CPU TIME: 555.085710 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6445173350853 + +.. >>>>> [ RES MEM : 2.998455 GB ] [ VIRT MEM : 12.893330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.797534 s ] [ CPU TIME: 582.959370 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 2.998455 GB ] [ VIRT MEM : 12.893330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.797734 s ] [ CPU TIME: 582.959521 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3567537032067776E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2349715506 0.00 1.5312048772 0.3298215422 0.1680 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.863415 s ] [ CPU TIME: 623.003508 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.863617 s ] [ CPU TIME: 623.003661 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9225990938988700E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64451734 +# PT2 -0.59045422 0.00000000 +# rPT2 -0.44401011 0.00000000 +# +# E+PT2 -154.23497155 0.00000000 +# E+rPT2 -154.08852745 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = -2.161699428481425E-018 + E = -153.644517335085 + Variance = 1.53120487722109 + PT norm = 0.574300916049537 + PT2 = -0.590454215560786 + rPT2 = -0.444010114766914 + E+PT2 = -154.234971550646 +/- 0.000000000000000E+000 + E+rPT2 = -154.088527449852 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.472690826079 + Vee = 149.006724340436 + Vecp = 0.000000000000000E+000 + T = 153.371629543514 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4015 -153.17346174 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.013847 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.900376 s ] [ CPU TIME: 666.945060 s ] <<<<< .. + +* Energy of state 1 -153.6751175335914 +* S^2 of state 1 0.4612461532513216E-18 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.676256 s ] [ CPU TIME: 688.482839 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.676549 s ] [ CPU TIME: 688.504694 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6751175335914 + +.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.192002 s ] [ CPU TIME: 716.403991 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.192202 s ] [ CPU TIME: 716.404142 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3675841279327869E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2119410553 0.00 1.5056403920 0.2339168140 0.2344 +========== ================= =========== =============== =============== ================= + n_d = 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.014202 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.268601 s ] [ CPU TIME: 759.723643 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 3.014202 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.268853 s ] [ CPU TIME: 759.723832 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1482582542108294 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67511753 +# PT2 -0.53682352 0.00000000 +# rPT2 -0.43505649 0.00000000 +# +# E+PT2 -154.21194106 0.00000000 +# E+rPT2 -154.11017403 0.00000000 +# ============ ============================= + + N_det = 19 + N_states = 1 + N_sop = 8 + + * State 1 + < S^2 > = 4.612461532513216E-019 + E = -153.675117533591 + Variance = 1.50564039204118 + PT norm = 0.483649474345575 + PT2 = -0.536823521750911 + rPT2 = -0.435056492986400 + E+PT2 = -154.211941055342 +/- 0.000000000000000E+000 + E+rPT2 = -154.110174026578 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -555.935781732766 + Vee = 149.348664997038 + Vecp = 0.000000000000000E+000 + T = 153.462179595092 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4440 -155.16198122 + -0.4015 -153.04711586 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.015221 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.323168 s ] [ CPU TIME: 808.705221 s ] <<<<< .. + +* Energy of state 1 -153.6894064445238 +* S^2 of state 1 -0.4950984884054042E-17 +* Saved determinants 39 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.665913 s ] [ CPU TIME: 826.786204 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.666190 s ] [ CPU TIME: 826.806838 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6894064445238 + +.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.142902 s ] [ CPU TIME: 856.979296 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.143163 s ] [ CPU TIME: 856.979516 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 39 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3892449773848057E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 38 -154.2049264878 0.00 1.4892059520 0.2143426417 0.2503 +========== ================= =========== =============== =============== ================= + n_d = 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.015697 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.057368 s ] [ CPU TIME: 901.557509 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.015697 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.057569 s ] [ CPU TIME: 901.557664 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1749454184581729 + +Summary at N_det = 39 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68940644 +# PT2 -0.51552004 0.00000000 +# rPT2 -0.42452602 0.00000000 +# +# E+PT2 -154.20492649 0.00000000 +# E+rPT2 -154.11393246 0.00000000 +# ============ ============================= + + N_det = 39 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = -4.950984884054042E-018 + E = -153.689406444524 + Variance = 1.48920595203930 + PT norm = 0.462971534398022 + PT2 = -0.515520043269085 + rPT2 = -0.424526015625341 + E+PT2 = -154.204926487793 +/- 0.000000000000000E+000 + E+rPT2 = -154.113932460149 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.461685935225 + Vee = 149.685921366270 + Vecp = 0.000000000000000E+000 + T = 153.636538517386 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4351 -154.26545008 + -0.4440 -154.65881637 + -0.4015 -153.09925767 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.016182 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.115550 s ] [ CPU TIME: 952.166277 s ] <<<<< .. + +* Energy of state 1 -153.6998909349189 +* S^2 of state 1 0.1932997958423902E-17 +* Saved determinants 83 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.451129 s ] [ CPU TIME: 970.288943 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.451429 s ] [ CPU TIME: 970.310799 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6998909349189 + +.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.902659 s ] [ CPU TIME: 999.047051 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.902860 s ] [ CPU TIME: 999.047203 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 83 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4368988461792469E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 80 -154.2013438121 0.00 1.4765577257 0.2008770817 0.4099 +========== ================= =========== =============== =============== ================= + n_d = 83 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.024860 GB ] [ VIRT MEM : 12.916351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.024957 s ] [ CPU TIME: 1058.378716 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 3.024860 GB ] [ VIRT MEM : 12.916351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.025162 s ] [ CPU TIME: 1058.378871 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1939906194963771 + +Summary at N_det = 83 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69989093 +# PT2 -0.50145288 0.00000000 +# rPT2 -0.41757219 0.00000000 +# +# E+PT2 -154.20134381 0.00000000 +# E+rPT2 -154.11746313 0.00000000 +# ============ ============================= + + N_det = 83 + N_states = 1 + N_sop = 28 + + * State 1 + < S^2 > = 1.932997958423902E-018 + E = -153.699890934919 + Variance = 1.47655772568272 + PT norm = 0.448193129897646 + PT2 = -0.501452877163175 + rPT2 = -0.417572193532534 + E+PT2 = -154.201343812082 +/- 0.000000000000000E+000 + E+rPT2 = -154.117463128451 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.857115990829 + Vee = 149.944856242242 + Vecp = 0.000000000000000E+000 + T = 153.762549206623 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4245 -154.32947731 + -0.4351 -154.28926736 + -0.4440 -154.54355927 + -0.4015 -153.27400328 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.038212 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.190500 s ] [ CPU TIME: 1115.259676 s ] <<<<< .. + +* Energy of state 1 -153.7114406282531 +* S^2 of state 1 0.1927612598698388E-17 +* Saved determinants 172 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 78 +* Number of unique alpha determinants 78 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.609149 s ] [ CPU TIME: 1139.365028 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.609494 s ] [ CPU TIME: 1139.390143 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7114406282531 + +.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.132465 s ] [ CPU TIME: 1169.667013 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.132668 s ] [ CPU TIME: 1169.667167 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 172 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5332896262407303E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 168 -154.1970224678 0.00 1.4543081678 0.1899105319 0.7286 +========== ================= =========== =============== =============== ================= + n_d = 172 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.038456 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.158764 s ] [ CPU TIME: 1250.888068 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 3.038456 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.158968 s ] [ CPU TIME: 1250.888225 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2154274978362213 + +Summary at N_det = 172 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71144063 +# PT2 -0.48558184 0.00000000 +# rPT2 -0.40808265 0.00000000 +# +# E+PT2 -154.19702247 0.00000000 +# E+rPT2 -154.11952328 0.00000000 +# ============ ============================= + + N_det = 172 + N_states = 1 + N_sop = 58 + + * State 1 + < S^2 > = 1.927612598698388E-018 + E = -153.711440628253 + Variance = 1.45430816777509 + PT norm = 0.435787255288605 + PT2 = -0.485581839574856 + rPT2 = -0.408082647029718 + E+PT2 = -154.197022467828 +/- 0.000000000000000E+000 + E+rPT2 = -154.119523275283 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.908901827747 + Vee = 149.947875147544 + Vecp = 0.000000000000000E+000 + T = 153.799766444905 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4176 -154.20811657 + -0.4245 -154.25564696 + -0.4351 -154.26590600 + -0.4440 -154.44215998 + -0.4015 -153.57385674 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.108166 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.334642 s ] [ CPU TIME: 1307.717934 s ] <<<<< .. + +* Energy of state 1 -153.7254176167103 +* S^2 of state 1 -0.2684729009756529E-17 +* Saved determinants 346 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 156 +* Number of unique alpha determinants 156 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.753699 s ] [ CPU TIME: 1331.719860 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.753980 s ] [ CPU TIME: 1331.740429 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7254176167103 + +.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.276790 s ] [ CPU TIME: 1361.800903 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.276993 s ] [ CPU TIME: 1361.801057 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 346 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7217390164732933E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 304 -154.1923578500 0.198E-02 1.4193833018 0.1797243619 1.0002 + 339 -154.1918716210 0.00 1.4188369517 0.1793276933 1.0442 +========== ================= =========== =============== =============== ================= + n_d = 346 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.109310 GB ] [ VIRT MEM : 13.008507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.266602 s ] [ CPU TIME: 1464.455581 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 3.109310 GB ] [ VIRT MEM : 13.008507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.266808 s ] [ CPU TIME: 1464.455739 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2416398575549736 + +Summary at N_det = 346 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72541762 +# PT2 -0.46645400 0.00000000 +# rPT2 -0.39552535 0.00000000 +# +# E+PT2 -154.19187162 0.00000000 +# E+rPT2 -154.12094297 0.00000000 +# ============ ============================= + + N_det = 346 + N_states = 1 + N_sop = 105 + + * State 1 + < S^2 > = -2.684729009756529E-018 + E = -153.725417616710 + Variance = 1.41883695167253 + PT norm = 0.423471006471666 + PT2 = -0.466454004299146 + rPT2 = -0.395525354776636 + E+PT2 = -154.191871621009 +/- 0.000000000000000E+000 + E+rPT2 = -154.120942971487 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.882140254591 + Vee = 149.904872990368 + Vecp = 0.000000000000000E+000 + T = 153.802030040468 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4081 -154.16566008 + -0.4176 -154.18260264 + -0.4245 -154.21223872 + -0.4351 -154.23208638 + -0.4440 -154.35427404 + -0.4015 -153.88905171 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.655820 s ] [ CPU TIME: 1531.646612 s ] <<<<< .. + +* Energy of state 1 -153.7480846180324 +* S^2 of state 1 -0.1701599206717445E-17 +* Saved determinants 697 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 282 +* Number of unique alpha determinants 282 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.008939 s ] [ CPU TIME: 1550.225604 s ] <<<<< .. + +* Number of generators 697 + +.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.009217 s ] [ CPU TIME: 1550.246499 s ] <<<<< .. + +* Number of selectors 697 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7480846180324 + +.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.532764 s ] [ CPU TIME: 1580.535760 s ] <<<<< .. + +* Number of generators 697 + +.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.532969 s ] [ CPU TIME: 1580.535917 s ] <<<<< .. + +* Number of selectors 697 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 697 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1101886924356222E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 298 -154.1826989972 0.250E-02 1.3587052596 0.1627200807 1.0272 + 687 -154.1837650140 0.00 1.3587977403 0.1632423370 1.8682 +========== ================= =========== =============== =============== ================= + n_d = 697 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.314034 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.214536 s ] [ CPU TIME: 1737.722917 s ] <<<<< .. + +* Number of generators 697 + +.. >>>>> [ RES MEM : 3.314034 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.214741 s ] [ CPU TIME: 1737.723075 s ] <<<<< .. + +* Number of selectors 697 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2841842956188527 + +Summary at N_det = 697 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74808462 +# PT2 -0.43568040 0.00000000 +# rPT2 -0.37453967 0.00000000 +# +# E+PT2 -154.18376501 0.00000000 +# E+rPT2 -154.12262428 0.00000000 +# ============ ============================= + + N_det = 697 + N_states = 1 + N_sop = 193 + + * State 1 + < S^2 > = -1.701599206717445E-018 + E = -153.748084618032 + Variance = 1.35879774027194 + PT norm = 0.404032594001443 + PT2 = -0.435680395996299 + rPT2 = -0.374539665667688 + E+PT2 = -154.183765014029 +/- 0.000000000000000E+000 + E+rPT2 = -154.122624283700 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.838539217478 + Vee = 149.837998676364 + Vecp = 0.000000000000000E+000 + T = 153.802636316037 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3955 -154.15263131 + -0.4081 -154.15683921 + -0.4176 -154.16583423 + -0.4245 -154.18252242 + -0.4351 -154.19906694 + -0.4440 -154.27574862 + -0.4015 -154.10889015 + =========== =================== + +* Number of unique alpha determinants 496 +* Number of unique beta determinants 496 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.295987 s ] [ CPU TIME: 1795.136141 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.361503 s ] [ CPU TIME: 1799.767025 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.365250 s ] [ CPU TIME: 1800.032720 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.365553 s ] [ CPU TIME: 1800.054471 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1395 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3439892083406448E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7482230687 0.000095 0.152E-01 + 2 -153.7773049156 0.000025 0.849E-02 + 3 -153.7790312688 0.000146 0.822E-03 + 4 -153.7802101245 0.000024 0.115E-03 + 5 -153.7803359092 0.000005 0.360E-05 + 6 -153.7803400271 0.000001 0.170E-06 + 7 -153.7803402218 0.000000 0.141E-07 + 8 -153.7803402385 0.000000 0.132E-08 + 9 -153.7803402401 0.000000 0.365E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.313114 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.501939 s ] [ CPU TIME: 1809.713112 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.313114 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.502266 s ] [ CPU TIME: 1809.736588 s ] <<<<< .. + +* Energy of state 1 -153.7803402401413 +* S^2 of state 1 0.7328920416450996E-10 +* Saved determinants 1395 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.850161 s ] [ CPU TIME: 1828.710000 s ] <<<<< .. + +* Number of generators 1395 + +.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.850467 s ] [ CPU TIME: 1828.731938 s ] <<<<< .. + +* Number of selectors 1395 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7803402401413 + +.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.376297 s ] [ CPU TIME: 1857.603259 s ] <<<<< .. + +* Number of generators 1395 + +.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.376540 s ] [ CPU TIME: 1857.603453 s ] <<<<< .. + +* Number of selectors 1395 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 1395 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1857975739985705E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1718629676 0.258E-03 1.2690721313 0.1404664034 1.3176 +========== ================= =========== =============== =============== ================= + n_d = 1395 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.267883 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.618356 s ] [ CPU TIME: 1989.246978 s ] <<<<< .. + +* Number of generators 1395 + +.. >>>>> [ RES MEM : 3.267883 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.618606 s ] [ CPU TIME: 1989.247181 s ] <<<<< .. + +* Number of selectors 1395 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3451321415423760 + +Summary at N_det = 1395 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78034024 +# PT2 -0.39157385 0.00005039 +# rPT2 -0.34334332 0.00004418 +# +# E+PT2 -154.17191409 0.00005039 +# E+rPT2 -154.12368356 0.00004418 +# ============ ============================= + + N_det = 1395 + N_states = 1 + N_sop = 344 + + * State 1 + < S^2 > = 7.328920416450996E-011 + E = -153.780340240141 + Variance = 1.26954343505136 + PT norm = 0.374797527876715 + PT2 = -0.391573849038328 + rPT2 = -0.343343318839292 + E+PT2 = -154.171914089180 +/- 5.039103577257377E-005 + E+rPT2 = -154.123683558981 +/- 4.418432309613068E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.854287620930 + Vee = 149.783341052099 + Vecp = 0.000000000000000E+000 + T = 153.840786721646 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3745 -154.13534182 + -0.3955 -154.14137835 + -0.4081 -154.14554028 + -0.4176 -154.15140276 + -0.4245 -154.16119625 + -0.4351 -154.17247633 + -0.4440 -154.21742547 + =========== =================== + +* Number of unique alpha determinants 829 +* Number of unique beta determinants 829 + +.. >>>>> [ RES MEM : 3.269810 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.570351 s ] [ CPU TIME: 2037.856099 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2796 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6281636655330658E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7805087092 0.000116 0.197E-01 + 2 -153.8226862672 0.000017 0.867E-02 + 3 -153.8247459264 0.000024 0.910E-03 + 4 -153.8258789558 0.000015 0.130E-03 + 5 -153.8260452142 0.000004 0.787E-05 + 6 -153.8260564789 0.000000 0.423E-06 + 7 -153.8260571193 0.000000 0.133E-07 + 8 -153.8260571373 0.000000 0.756E-09 + 9 -153.8260571384 0.000000 0.332E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.067238 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.643362 s ] [ CPU TIME: 2043.100225 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.067238 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.643695 s ] [ CPU TIME: 2043.123551 s ] <<<<< .. + +* Energy of state 1 -153.8260571384318 +* S^2 of state 1 0.7212381830551320E-10 +* Saved determinants 2796 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.979742 s ] [ CPU TIME: 2062.476869 s ] <<<<< .. + +* Number of generators 2795 + +.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.980039 s ] [ CPU TIME: 2062.498817 s ] <<<<< .. + +* Number of selectors 2795 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8260571384318 + +.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.431512 s ] [ CPU TIME: 2091.650083 s ] <<<<< .. + +* Number of generators 2795 + +.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.431719 s ] [ CPU TIME: 2091.650242 s ] <<<<< .. + +* Number of selectors 2795 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 2795 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3375369179993868E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1584356693 0.318E-03 1.1400153004 0.1121075059 2.4777 +========== ================= =========== =============== =============== ================= + n_d = 2796 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.087021 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.761761 s ] [ CPU TIME: 2307.464943 s ] <<<<< .. + +* Number of generators 2795 + +.. >>>>> [ RES MEM : 3.087021 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.761971 s ] [ CPU TIME: 2307.465105 s ] <<<<< .. + +* Number of selectors 2795 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4314688082550450 + +Summary at N_det = 2796 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82605714 +# PT2 -0.33213619 0.00008487 +# rPT2 -0.29867191 0.00007632 +# +# E+PT2 -154.15819333 0.00008487 +# E+rPT2 -154.12472905 0.00007632 +# ============ ============================= + + N_det = 2796 + N_states = 1 + N_sop = 642 + + * State 1 + < S^2 > = 7.212381830551320E-011 + E = -153.826057138432 + Variance = 1.13888859003008 + PT norm = 0.334729131861073 + PT2 = -0.332136188513497 + rPT2 = -0.298671914471299 + E+PT2 = -154.158193326945 +/- 8.486852200867746E-005 + E+rPT2 = -154.124729052903 +/- 7.631762157603975E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.830701713159 + Vee = 149.684515768513 + Vecp = 0.000000000000000E+000 + T = 153.870309199170 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3433 -154.13171920 + -0.3745 -154.13297816 + -0.3955 -154.13601492 + -0.4081 -154.13871095 + -0.4176 -154.14228811 + -0.4245 -154.14796699 + -0.4351 -154.15492255 + =========== =================== + +* Number of unique alpha determinants 1363 +* Number of unique beta determinants 1363 + +.. >>>>> [ RES MEM : 3.087372 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.887377 s ] [ CPU TIME: 2360.679461 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5595 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1157119870185852E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8261109561 0.000031 0.224E-01 + 2 -153.8824082449 0.000003 0.483E-02 + 3 -153.8838914684 0.000005 0.533E-03 + 4 -153.8844675174 0.000001 0.687E-04 + 5 -153.8845666405 0.000001 0.385E-05 + 6 -153.8845725213 0.000000 0.269E-06 + 7 -153.8845729445 0.000000 0.782E-08 + 8 -153.8845729575 0.000000 0.160E-09 + 9 -153.8845729578 -0.000000 0.402E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.095726 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.014079 s ] [ CPU TIME: 2369.615902 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.095726 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.014426 s ] [ CPU TIME: 2369.640530 s ] <<<<< .. + +* Energy of state 1 -153.8845729577599 +* S^2 of state 1 -0.1535541453933469E-10 +* Saved determinants 5595 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.095734 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.525046 s ] [ CPU TIME: 2394.207565 s ] <<<<< .. + +* Number of generators 5589 + +.. >>>>> [ RES MEM : 3.095734 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.525359 s ] [ CPU TIME: 2394.230288 s ] <<<<< .. + +* Number of selectors 5589 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8845729577599 + +.. >>>>> [ RES MEM : 3.096478 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.052951 s ] [ CPU TIME: 2424.208200 s ] <<<<< .. + +* Number of generators 5589 + +.. >>>>> [ RES MEM : 3.096478 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.053198 s ] [ CPU TIME: 2424.208396 s ] <<<<< .. + +* Number of selectors 5589 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 5589 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6406848143786192E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1514703709 0.203E-03 0.9840767660 0.0838034831 4.8125 +========== ================= =========== =============== =============== ================= + n_d = 5595 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.157669 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.796941 s ] [ CPU TIME: 2803.801839 s ] <<<<< .. + +* Number of generators 5589 + +.. >>>>> [ RES MEM : 3.157669 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.797157 s ] [ CPU TIME: 2803.802008 s ] <<<<< .. + +* Number of selectors 5589 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5371999988919743 + +Summary at N_det = 5595 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88457296 +# PT2 -0.26627019 0.00009615 +# rPT2 -0.24568671 0.00008872 +# +# E+PT2 -154.15084315 0.00009615 +# E+rPT2 -154.13025966 0.00008872 +# ============ ============================= + + N_det = 5595 + N_states = 1 + N_sop = 1236 + + * State 1 + < S^2 > = -1.535541453933469E-011 + E = -153.884572957760 + Variance = 0.978316196093304 + PT norm = 0.289446727355931 + PT2 = -0.266270193140364 + rPT2 = -0.245686706335724 + E+PT2 = -154.150843150900 +/- 9.614823410365905E-005 + E+rPT2 = -154.130259664096 +/- 8.871568641733624E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.802173964513 + Vee = 149.565451510430 + Vecp = 0.000000000000000E+000 + T = 153.902329889279 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2987 -154.15590451 + -0.3433 -154.14648647 + -0.3745 -154.14340500 + -0.3955 -154.14315232 + -0.4081 -154.14373796 + -0.4176 -154.14521718 + -0.4245 -154.14811734 + =========== =================== + +* Number of unique alpha determinants 2344 +* Number of unique beta determinants 2344 + +.. >>>>> [ RES MEM : 3.159298 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.786139 s ] [ CPU TIME: 2852.743955 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11193 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2189331129193306E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8846002609 0.000015 0.238E-01 + 2 -153.9485944156 0.000003 0.274E-02 + 3 -153.9497779294 0.000004 0.278E-03 + 4 -153.9500728629 0.000004 0.282E-04 + 5 -153.9501182865 0.000000 0.156E-05 + 6 -153.9501209174 0.000000 0.132E-06 + 7 -153.9501211419 0.000000 0.591E-08 + 8 -153.9501211524 0.000000 0.155E-09 + 9 -153.9501211527 0.000000 0.487E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.171650 GB ] [ VIRT MEM : 13.049381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.015062 s ] [ CPU TIME: 2869.036896 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.168320 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.015883 s ] [ CPU TIME: 2869.096370 s ] <<<<< .. + +* Energy of state 1 -153.9501211526866 +* S^2 of state 1 0.7355926073370628E-11 +* Saved determinants 11193 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.169445 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.685077 s ] [ CPU TIME: 2907.238391 s ] <<<<< .. + +* Number of generators 11183 + +.. >>>>> [ RES MEM : 3.169445 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.685416 s ] [ CPU TIME: 2907.263084 s ] <<<<< .. + +* Number of selectors 11183 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9501211526866 + +.. >>>>> [ RES MEM : 3.169022 GB ] [ VIRT MEM : 13.040466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.164486 s ] [ CPU TIME: 2936.489659 s ] <<<<< .. + +* Number of generators 11183 + +.. >>>>> [ RES MEM : 3.169022 GB ] [ VIRT MEM : 13.040466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.164718 s ] [ CPU TIME: 2936.489844 s ] <<<<< .. + +* Number of selectors 11183 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 11525 +* Number of fragmented tasks 342 +* Number of threads for PT2 72 +* Memory (Gb) 0.1247344032302499 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1468259715 0.469E-03 0.7864454149 0.0565716760 4.6733 + 22 -154.1482339825 0.224E-03 0.7949831953 0.0568197834 5.6814 +========== ================= =========== =============== =============== ================= + n_d = 11193 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.264992 GB ] [ VIRT MEM : 13.122616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.441242 s ] [ CPU TIME: 3400.444046 s ] <<<<< .. + +* Number of generators 11183 + +.. >>>>> [ RES MEM : 3.264992 GB ] [ VIRT MEM : 13.122616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.441542 s ] [ CPU TIME: 3400.444306 s ] <<<<< .. + +* Number of selectors 11183 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6516399134977259 + +Summary at N_det = 11193 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.95012115 +# PT2 -0.19815142 0.00020045 +# rPT2 -0.18749758 0.00018967 +# +# E+PT2 -154.14827257 0.00020045 +# E+rPT2 -154.13761873 0.00018967 +# ============ ============================= + + N_det = 11193 + N_states = 1 + N_sop = 2344 + + * State 1 + < S^2 > = 7.355926073370628E-012 + E = -153.950121152687 + Variance = 0.795277967989258 + PT norm = 0.238372015505156 + PT2 = -0.198151416597542 + rPT2 = -0.187497575999220 + E+PT2 = -154.148272569284 +/- 2.004524330581545E-004 + E+rPT2 = -154.137618728686 +/- 1.896748756426307E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.750890819764 + Vee = 149.420731190369 + Vecp = 0.000000000000000E+000 + T = 153.930218869664 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2457 -154.16133118 + -0.2987 -154.15919514 + -0.3433 -154.15386438 + -0.3745 -154.15092958 + -0.3955 -154.14984407 + -0.4081 -154.14959202 + -0.4176 -154.15006152 + =========== =================== + +* Number of unique alpha determinants 4126 +* Number of unique beta determinants 4126 + +.. >>>>> [ RES MEM : 3.266346 GB ] [ VIRT MEM : 13.118710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.633304 s ] [ CPU TIME: 3459.115342 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 22387 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4200313612818718E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9501240216 0.000001 0.193E-01 + 2 -154.0106824272 0.000002 0.140E-02 + 3 -154.0114581791 0.000001 0.137E-03 + 4 -154.0116121654 0.000001 0.945E-05 + 5 -154.0116280273 0.000000 0.514E-06 + 6 -154.0116288312 0.000000 0.368E-07 + 7 -154.0116288917 0.000000 0.183E-08 + 8 -154.0116288949 0.000000 0.666E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.289215 GB ] [ VIRT MEM : 13.148144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.147680 s ] [ CPU TIME: 3496.054686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.280193 GB ] [ VIRT MEM : 13.132877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.149361 s ] [ CPU TIME: 3496.176019 s ] <<<<< .. + +* Energy of state 1 -154.0116288949433 +* S^2 of state 1 0.1251549991184066E-09 +* Saved determinants 22387 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.277546 GB ] [ VIRT MEM : 13.126530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.829190 s ] [ CPU TIME: 3528.571069 s ] <<<<< .. + +* Number of generators 22367 + +.. >>>>> [ RES MEM : 3.277546 GB ] [ VIRT MEM : 13.126530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.829515 s ] [ CPU TIME: 3528.593967 s ] <<<<< .. + +* Number of selectors 22367 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0116288949433 + +.. >>>>> [ RES MEM : 3.276665 GB ] [ VIRT MEM : 13.123959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.267557 s ] [ CPU TIME: 3557.579544 s ] <<<<< .. + +* Number of generators 22367 + +.. >>>>> [ RES MEM : 3.276665 GB ] [ VIRT MEM : 13.123959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.267811 s ] [ CPU TIME: 3557.579750 s ] <<<<< .. + +* Number of selectors 22367 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23231 +* Number of fragmented tasks 432 +* Number of threads for PT2 72 +* Memory (Gb) 0.2460067424550653 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1503530185 0.193E-02 0.6097411938 0.0362940189 6.2619 + 15 -154.1506801545 0.462E-03 0.6097541874 0.0364462418 7.3689 + 19 -154.1504773721 0.361E-03 0.6082307014 0.0364297883 8.4673 + 27 -154.1504320798 0.277E-03 0.6073275306 0.0364485754 9.9970 +========== ================= =========== =============== =============== ================= + n_d = 22387 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.572357 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.114086 s ] [ CPU TIME: 4360.637212 s ] <<<<< .. + +* Number of generators 22367 + +.. >>>>> [ RES MEM : 3.572357 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.114367 s ] [ CPU TIME: 4360.637443 s ] <<<<< .. + +* Number of selectors 22367 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7547623541480954 + +Summary at N_det = 22387 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.01162889 +# PT2 -0.13882844 0.00021441 +# rPT2 -0.13394496 0.00020687 +# +# E+PT2 -154.15045734 0.00021441 +# E+rPT2 -154.14557386 0.00020687 +# ============ ============================= + + N_det = 22387 + N_states = 1 + N_sop = 4557 + + * State 1 + < S^2 > = 1.251549991184066E-010 + E = -154.011628894943 + Variance = 0.607348088156404 + PT norm = 0.190942003606012 + PT2 = -0.138828441953261 + rPT2 = -0.133944962814382 + E+PT2 = -154.150457336897 +/- 2.144097911300221E-004 + E+rPT2 = -154.145573857758 +/- 2.068676353050121E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.801402538663 + Vee = 149.355516767329 + Vecp = 0.000000000000000E+000 + T = 153.984437269346 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1875 -154.16547110 + -0.2457 -154.16369695 + -0.2987 -154.16193825 + -0.3433 -154.15844401 + -0.3745 -154.15609609 + -0.3955 -154.15493493 + -0.4081 -154.15442874 + =========== =================== + +* Number of unique alpha determinants 7781 +* Number of unique beta determinants 7781 + +.. >>>>> [ RES MEM : 3.574631 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.501996 s ] [ CPU TIME: 4431.567700 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 44780 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8249824494123459E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0116367624 0.000004 0.133E-01 + 2 -154.0541452531 0.000001 0.441E-03 + 3 -154.0545577536 0.000000 0.662E-04 + 4 -154.0546124963 0.000000 0.199E-05 + 5 -154.0546155162 0.000000 0.115E-06 + 6 -154.0546157256 0.000000 0.867E-08 + 7 -154.0546157405 0.000000 0.472E-09 + 8 -154.0546157412 0.000000 0.258E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.614807 GB ] [ VIRT MEM : 13.445488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.108601 s ] [ CPU TIME: 4545.921043 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.596992 GB ] [ VIRT MEM : 13.415207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.111190 s ] [ CPU TIME: 4546.107747 s ] <<<<< .. + +* Energy of state 1 -154.0546157412474 +* S^2 of state 1 0.5820645708734388E-10 +* Saved determinants 44780 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.579628 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.069444 s ] [ CPU TIME: 4588.230695 s ] <<<<< .. + +* Number of generators 44700 + +.. >>>>> [ RES MEM : 3.579628 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.069832 s ] [ CPU TIME: 4588.259148 s ] <<<<< .. + +* Number of selectors 44700 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0546157412474 + +.. >>>>> [ RES MEM : 3.579685 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.531795 s ] [ CPU TIME: 4617.782703 s ] <<<<< .. + +* Number of generators 44700 + +.. >>>>> [ RES MEM : 3.579685 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.532100 s ] [ CPU TIME: 4617.782958 s ] <<<<< .. + +* Number of selectors 44700 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53378 +* Number of fragmented tasks 7166 +* Number of threads for PT2 72 +* Memory (Gb) 0.4886043705046177 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1535758764 0.738E-03 0.4763318645 0.0232255667 7.7559 + 9 -154.1546211429 0.521E-03 0.4804861770 0.0235010645 8.9012 + 12 -154.1543858261 0.349E-03 0.4794878133 0.0234506571 10.2482 + 13 -154.1543819440 0.320E-03 0.4793185737 0.0234523555 11.6614 + 19 -154.1540393493 0.228E-03 0.4767295682 0.0234195389 13.1584 + 20 -154.1541749346 0.189E-03 0.4772471207 0.0234577214 14.4582 + 24 -154.1540565848 0.184E-03 0.4771213261 0.0234189996 16.2722 +========== ================= =========== =============== =============== ================= + n_d = 44780 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.888741 GB ] [ VIRT MEM : 13.638950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.142597 s ] [ CPU TIME: 5831.394464 s ] <<<<< .. + +* Number of generators 44700 + +.. >>>>> [ RES MEM : 3.888741 GB ] [ VIRT MEM : 13.638950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.142950 s ] [ CPU TIME: 5831.394766 s ] <<<<< .. + +* Number of selectors 44700 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8242179070880490 + +Summary at N_det = 44780 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.05461574 +# PT2 -0.09935879 0.00018242 +# rPT2 -0.09708673 0.00017825 +# +# E+PT2 -154.15397453 0.00018242 +# E+rPT2 -154.15170247 0.00017825 +# ============ ============================= + + N_det = 44780 + N_states = 1 + N_sop = 8869 + + * State 1 + < S^2 > = 5.820645708734388E-011 + E = -154.054615741247 + Variance = 0.476552224072807 + PT norm = 0.152978501856276 + PT2 = -9.935879174201831E-002 + rPT2 = -9.708672717904433E-002 + E+PT2 = -154.153974532989 +/- 1.824235266327714E-004 + E+rPT2 = -154.151702468426 +/- 1.782519981444697E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.860833625725 + Vee = 149.323315247311 + Vecp = 0.000000000000000E+000 + T = 154.033083030122 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1339 -154.16784558 + -0.1875 -154.16662445 + -0.2457 -154.16520049 + -0.2987 -154.16376330 + -0.3433 -154.16121002 + -0.3745 -154.15933927 + -0.3955 -154.15829542 + =========== =================== + +* Number of unique alpha determinants 15863 +* Number of unique beta determinants 15863 + +.. >>>>> [ RES MEM : 3.890785 GB ] [ VIRT MEM : 13.636269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.738071 s ] [ CPU TIME: 5918.874495 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 89594 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1658062040805817 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0546158856 0.000000 0.574E-02 + 2 -154.0727100534 0.000001 0.711E-03 + 3 -154.0732001139 0.000000 0.832E-04 + 4 -154.0733961390 0.000000 0.623E-04 + 5 -154.0734626380 0.000000 0.483E-05 + 6 -154.0734700075 0.000000 0.345E-06 + 7 -154.0734706974 0.000000 0.268E-07 + 8 -154.0734707450 0.000000 0.126E-08 + 9 -154.0734707474 0.000000 0.650E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.966084 GB ] [ VIRT MEM : 13.732632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.157221 s ] [ CPU TIME: 6236.239384 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.926239 GB ] [ VIRT MEM : 13.671589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.163059 s ] [ CPU TIME: 6236.659423 s ] <<<<< .. + +* Energy of state 1 -154.0734707474396 +* S^2 of state 1 0.7757755504868334E-10 +* Saved determinants 89594 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.792133 GB ] [ VIRT MEM : 13.533325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.611043 s ] [ CPU TIME: 6294.997655 s ] <<<<< .. + +* Number of generators 88911 + +.. >>>>> [ RES MEM : 3.792133 GB ] [ VIRT MEM : 13.533325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.611566 s ] [ CPU TIME: 6295.035803 s ] <<<<< .. + +* Number of selectors 88911 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0734707474396 + +.. >>>>> [ RES MEM : 3.801003 GB ] [ VIRT MEM : 13.542683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.162479 s ] [ CPU TIME: 6327.180569 s ] <<<<< .. + +* Number of generators 88911 + +.. >>>>> [ RES MEM : 3.801003 GB ] [ VIRT MEM : 13.542683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.162894 s ] [ CPU TIME: 6327.180928 s ] <<<<< .. + +* Number of selectors 88911 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 109429 +* Number of fragmented tasks 8606 +* Number of threads for PT2 72 +* Memory (Gb) 0.9740897974744439 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1589284752 0.839E-03 0.4306967566 0.0187617834 7.2568 + 4 -154.1587343660 0.583E-03 0.4283525285 0.0187716235 8.6534 + 5 -154.1589144237 0.566E-03 0.4303775385 0.0187680969 9.8738 + 6 -154.1589759824 0.505E-03 0.4312148383 0.0187843070 11.9668 + 9 -154.1592294849 0.444E-03 0.4327968788 0.0188269265 14.2931 + 12 -154.1593288188 0.433E-03 0.4336481567 0.0188404440 16.7218 + 17 -154.1590905193 0.348E-03 0.4329967916 0.0187689287 18.0618 + 18 -154.1592209926 0.353E-03 0.4336492116 0.0187943248 20.9648 + 20 -154.1591778602 0.274E-03 0.4337576970 0.0187795043 23.1072 + 27 -154.1595862768 0.289E-03 0.4360240398 0.0188536294 24.6852 + 28 -154.1596486951 0.285E-03 0.4367646491 0.0188543427 26.4788 + 32 -154.1595083165 0.268E-03 0.4356518557 0.0188392985 28.4328 + 35 -154.1594501924 0.241E-03 0.4358403176 0.0188116810 30.7758 + 38 -154.1593651859 0.244E-03 0.4351234324 0.0188040983 32.1650 + 40 -154.1593507647 0.236E-03 0.4348939203 0.0188060603 33.5148 + 43 -154.1593175170 0.233E-03 0.4343742232 0.0188160290 35.7658 + 49 -154.1593305354 0.205E-03 0.4344157959 0.0188177955 37.1992 + 51 -154.1593577190 0.196E-03 0.4346259385 0.0188225381 38.4288 + 54 -154.1593292896 0.186E-03 0.4343368580 0.0188221985 39.5402 + 55 -154.1593788390 0.189E-03 0.4346164298 0.0188309050 41.4258 + 65 -154.1594010722 0.160E-03 0.4348054601 0.0188366190 42.4638 + 69 -154.1593982228 0.153E-03 0.4345152314 0.0188432155 43.5292 + 74 -154.1594151625 0.141E-03 0.4347958026 0.0188407342 45.3036 +========== ================= =========== =============== =============== ================= + n_d = 89594 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.442837 GB ] [ VIRT MEM : 14.079388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.429091 s ] [ CPU TIME: 9584.174260 s ] <<<<< .. + +* Number of generators 88911 + +.. >>>>> [ RES MEM : 4.442837 GB ] [ VIRT MEM : 14.079388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.429517 s ] [ CPU TIME: 9584.174633 s ] <<<<< .. + +* Number of selectors 88911 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8489205706679790 + +Summary at N_det = 89594 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.07347075 +# PT2 -0.08596043 0.00014002 +# rPT2 -0.08437058 0.00013743 +# +# E+PT2 -154.15943117 0.00014002 +# E+rPT2 -154.15784133 0.00013743 +# ============ ============================= + + N_det = 89594 + N_states = 1 + N_sop = 15690 + + * State 1 + < S^2 > = 7.757755504868334E-011 + E = -154.073470747440 + Variance = 0.434898699664247 + PT norm = 0.137272011574844 + PT2 = -8.596042754863914E-002 + rPT2 = -8.437058162129570E-002 + E+PT2 = -154.159431174988 +/- 1.400218310197140E-004 + E+rPT2 = -154.157841329061 +/- 1.374321145172001E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.880267269911 + Vee = 149.307077914941 + Vecp = 0.000000000000000E+000 + T = 154.049899000485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0971 -154.19857217 + -0.1339 -154.17581271 + -0.1875 -154.17120191 + -0.2457 -154.16877285 + -0.2987 -154.16698246 + -0.3433 -154.16459443 + -0.3745 -154.16284048 + =========== =================== + +* Number of unique beta determinants 29769 +* Number of unique alpha determinants 29769 + +.. >>>>> [ RES MEM : 4.497894 GB ] [ VIRT MEM : 14.122204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.511379 s ] [ CPU TIME: 9717.114408 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 179203 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3257264420390129 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0734708327 0.000000 0.261E-02 + 2 -154.0818057337 0.000000 0.132E-02 + 3 -154.0825990335 0.000000 0.275E-03 + 4 -154.0836091494 0.000002 0.288E-03 + 5 -154.0841856238 0.000000 0.617E-04 + 6 -154.0843144743 0.000000 0.103E-04 + 7 -154.0843379584 0.000000 0.106E-05 + 8 -154.0843400417 0.000000 0.629E-07 + 9 -154.0843401662 0.000000 0.377E-08 + 10 -154.0843401729 0.000000 0.198E-09 + 11 -154.0843401733 0.000000 0.130E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.480694 GB ] [ VIRT MEM : 14.109722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.901872 s ] [ CPU TIME: 10615.665434 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.384720 GB ] [ VIRT MEM : 13.988621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.914695 s ] [ CPU TIME: 10616.586910 s ] <<<<< .. + +* Energy of state 1 -154.0843401733308 +* S^2 of state 1 0.3247931563108115E-10 +* Saved determinants 179203 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.277866 GB ] [ VIRT MEM : 13.877522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.308054 s ] [ CPU TIME: 10686.603036 s ] <<<<< .. + +* Number of generators 177162 + +.. >>>>> [ RES MEM : 4.277866 GB ] [ VIRT MEM : 13.877522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.308779 s ] [ CPU TIME: 10686.655863 s ] <<<<< .. + +* Number of selectors 177162 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.0843401733308 + +.. >>>>> [ RES MEM : 4.234940 GB ] [ VIRT MEM : 13.832680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.834718 s ] [ CPU TIME: 10720.167354 s ] <<<<< .. + +* Number of generators 177162 + +.. >>>>> [ RES MEM : 4.234940 GB ] [ VIRT MEM : 13.832680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.835328 s ] [ CPU TIME: 10720.167909 s ] <<<<< .. + +* Number of selectors 177162 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 218224 +* Number of fragmented tasks 10710 +* Number of threads for PT2 72 +* Memory (Gb) 1.944887532815337 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1667178719 0.166E-02 0.4222227604 0.0177209756 12.3858 + 4 -154.1663784717 0.884E-03 0.4191589833 0.0176997396 15.0678 + 6 -154.1676639342 0.104E-02 0.4274399269 0.0179324135 16.5998 + 7 -154.1673700455 0.921E-03 0.4247354130 0.0179085147 19.1788 + 8 -154.1675196207 0.749E-03 0.4267506659 0.0179067644 20.5568 + 10 -154.1680209677 0.712E-03 0.4306807732 0.0179697869 23.4751 + 13 -154.1679642035 0.564E-03 0.4292254428 0.0179910658 25.1047 + 14 -154.1680693193 0.532E-03 0.4303637433 0.0179917095 27.4738 + 18 -154.1684308723 0.486E-03 0.4324000170 0.0180563661 29.6681 + 19 -154.1682693822 0.490E-03 0.4313596619 0.0180317137 31.4584 + 23 -154.1680328216 0.424E-03 0.4291783697 0.0180205227 32.9758 + 24 -154.1679444789 0.416E-03 0.4287876009 0.0180031480 35.0208 + 27 -154.1678264846 0.373E-03 0.4279571235 0.0179865544 38.8329 + 30 -154.1676822620 0.355E-03 0.4271551383 0.0179569292 41.0718 + 33 -154.1676412062 0.353E-03 0.4270362000 0.0179471889 44.0318 + 34 -154.1677036562 0.336E-03 0.4274475195 0.0179569309 45.1588 + 37 -154.1677277015 0.301E-03 0.4280341920 0.0179429985 46.1718 + 39 -154.1677854173 0.290E-03 0.4286076281 0.0179445856 47.9698 + 42 -154.1677431545 0.272E-03 0.4283256403 0.0179345760 50.7077 + 43 -154.1677390790 0.265E-03 0.4283305982 0.0179317359 51.7648 + 47 -154.1677016730 0.244E-03 0.4280893196 0.0179236008 53.0858 + 49 -154.1676443187 0.231E-03 0.4277014581 0.0179143523 54.2918 + 52 -154.1676978951 0.220E-03 0.4280798180 0.0179217082 56.0126 + 53 -154.1677587919 0.224E-03 0.4284808434 0.0179305615 57.0869 + 58 -154.1677372889 0.208E-03 0.4283612603 0.0179264056 58.1439 + 60 -154.1677411366 0.206E-03 0.4284598140 0.0179240866 59.6808 + 62 -154.1677057802 0.201E-03 0.4283358660 0.0179166877 60.7058 + 63 -154.1677276962 0.199E-03 0.4284027301 0.0179218493 61.7908 + 67 -154.1676525409 0.193E-03 0.4278572193 0.0179090022 62.8159 + 71 -154.1676682196 0.185E-03 0.4280243076 0.0179083892 64.1659 + 73 -154.1676274718 0.174E-03 0.4279102788 0.0178962822 65.7248 + 74 -154.1676615876 0.175E-03 0.4281407186 0.0179017572 67.6576 + 80 -154.1677454816 0.170E-03 0.4286561494 0.0179170730 69.2718 + 82 -154.1677507882 0.177E-03 0.4286003013 0.0179198591 70.3888 + 85 -154.1677235001 0.173E-03 0.4284673059 0.0179139244 71.6902 + 87 -154.1677369930 0.165E-03 0.4285140448 0.0179186318 75.0157 + 93 -154.1677707345 0.166E-03 0.4289265826 0.0179189834 76.2078 + 98 -154.1678204278 0.165E-03 0.4292853429 0.0179257911 77.6358 + 104 -154.1677793100 0.148E-03 0.4290733296 0.0179189389 78.7938 + 107 -154.1677777856 0.146E-03 0.4290226952 0.0179192009 80.7316 +========== ================= =========== =============== =============== ================= + n_d = 179203 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.625721 GB ] [ VIRT MEM : 15.137867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.660795 s ] [ CPU TIME: 16558.166024 s ] <<<<< .. + +* Number of generators 177162 + +.. >>>>> [ RES MEM : 5.625721 GB ] [ VIRT MEM : 15.137867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.661496 s ] [ CPU TIME: 16558.166669 s ] <<<<< .. + +* Number of selectors 177162 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8554456498434881 + +Summary at N_det = 179203 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08434017 +# PT2 -0.08341601 0.00014478 +# rPT2 -0.08194761 0.00014224 +# +# E+PT2 -154.16775619 0.00014478 +# E+rPT2 -154.16628778 0.00014224 +# ============ ============================= + + N_det = 179203 + N_states = 1 + N_sop = 25618 + + * State 1 + < S^2 > = 3.247931563108115E-011 + E = -154.084340173331 + Variance = 0.428886915910590 + PT norm = 0.133861090701244 + PT2 = -8.341601335549417E-002 + rPT2 = -8.194761118818980E-002 + E+PT2 = -154.167756186686 +/- 1.447839768047923E-004 + E+rPT2 = -154.166287784519 +/- 1.422352922443703E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.871804523936 + Vee = 149.284077861552 + Vecp = 0.000000000000000E+000 + T = 154.053566882009 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0844 -154.45195650 + -0.0971 -154.22927800 + -0.1339 -154.18738529 + -0.1875 -154.17842033 + -0.2457 -154.17442570 + -0.2987 -154.17193255 + -0.3433 -154.16932696 + =========== =================== + +* Number of unique beta determinants 54485 +* Number of unique alpha determinants 54485 + +.. >>>>> [ RES MEM : 5.648746 GB ] [ VIRT MEM : 15.131184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.635450 s ] [ CPU TIME: 16812.699481 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 358424 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6364248320460320 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0843402642 0.000000 0.262E-02 + 2 -154.0931935226 0.000000 0.126E-02 + 3 -154.0940374311 0.000000 0.319E-03 + 4 -154.0957922495 0.000003 0.712E-03 + 5 -154.0973896245 0.000001 0.189E-03 + 6 -154.0977967870 0.000000 0.381E-04 + 7 -154.0978777395 0.000000 0.490E-05 + 8 -154.0978890995 0.000000 0.480E-06 + 9 -154.0978900533 0.000000 0.445E-07 + 10 -154.0978901339 0.000000 0.322E-08 + 11 -154.0978901405 0.000000 0.396E-09 + 12 -154.0978901412 0.000000 0.399E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.837318 GB ] [ VIRT MEM : 15.353523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.885515 s ] [ CPU TIME: 18913.278677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.468960 GB ] [ VIRT MEM : 14.951656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.951046 s ] [ CPU TIME: 18917.985857 s ] <<<<< .. + +* Energy of state 1 -154.0978901412218 +* S^2 of state 1 0.7188724651144143E-10 +* Saved determinants 358424 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.464222 GB ] [ VIRT MEM : 14.942848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340.710586 s ] [ CPU TIME: 19011.761979 s ] <<<<< .. + +* Number of generators 353454 + +.. >>>>> [ RES MEM : 5.464222 GB ] [ VIRT MEM : 14.942848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340.711683 s ] [ CPU TIME: 19011.840252 s ] <<<<< .. + +* Number of selectors 353454 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* PT2 Energy denominator -154.0978901412218 + +.. >>>>> [ RES MEM : 5.525146 GB ] [ VIRT MEM : 14.996452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.307651 s ] [ CPU TIME: 19051.507110 s ] <<<<< .. + +* Number of generators 353454 + +.. >>>>> [ RES MEM : 5.525146 GB ] [ VIRT MEM : 14.996452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.308649 s ] [ CPU TIME: 19051.508052 s ] <<<<< .. + +* Number of selectors 353454 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 458714 +* Number of fragmented tasks 15730 +* Number of threads for PT2 72 +* Memory (Gb) 3.886509726122022 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1776498325 0.755E-03 0.4215510960 0.0166288098 21.0008 + 4 -154.1773666944 0.594E-03 0.4194657286 0.0165909724 23.1110 + 5 -154.1780216941 0.858E-03 0.4216484675 0.0167441248 25.1085 + 6 -154.1778489166 0.776E-03 0.4207541767 0.0167171519 28.0876 + 7 -154.1777348642 0.661E-03 0.4207757429 0.0166764098 31.0275 + 8 -154.1778226991 0.576E-03 0.4202758804 0.0167234234 33.5835 + 9 -154.1776896413 0.521E-03 0.4186857169 0.0167234389 37.0474 + 10 -154.1776523128 0.465E-03 0.4186694916 0.0167151573 38.5055 + 13 -154.1777694702 0.528E-03 0.4189357145 0.0167427883 39.7173 + 14 -154.1777808172 0.488E-03 0.4184879411 0.0167654381 43.6404 + 15 -154.1779090132 0.472E-03 0.4193154794 0.0167828417 46.3505 + 18 -154.1777888854 0.405E-03 0.4182016286 0.0167710053 48.0116 + 19 -154.1778204025 0.384E-03 0.4183130679 0.0167818497 50.2956 + 20 -154.1775818273 0.437E-03 0.4167708569 0.0167446598 51.5923 + 21 -154.1776355312 0.419E-03 0.4171741743 0.0167490424 55.0076 + 24 -154.1775012638 0.362E-03 0.4157255320 0.0167487927 56.8571 + 25 -154.1773634692 0.374E-03 0.4150222699 0.0167198692 58.9595 + 27 -154.1775277343 0.364E-03 0.4162583080 0.0167425623 60.0842 + 28 -154.1774869463 0.353E-03 0.4161213377 0.0167351395 64.0405 + 29 -154.1775180426 0.343E-03 0.4164038717 0.0167377516 66.2965 + 30 -154.1775616414 0.334E-03 0.4165812524 0.0167490165 68.3155 + 33 -154.1774470486 0.320E-03 0.4155048484 0.0167415727 71.5634 + 34 -154.1773504044 0.314E-03 0.4149748347 0.0167247105 73.8265 + 35 -154.1773483690 0.305E-03 0.4149534793 0.0167269313 74.9075 + 36 -154.1773082393 0.299E-03 0.4147007089 0.0167196564 76.9616 + 39 -154.1775332002 0.308E-03 0.4155924430 0.0167756207 81.0230 + 41 -154.1775689994 0.303E-03 0.4156954006 0.0167876865 82.9095 + 43 -154.1775451424 0.294E-03 0.4157197062 0.0167785181 85.4185 + 47 -154.1774249829 0.285E-03 0.4150709970 0.0167539828 89.0805 + 48 -154.1774478697 0.280E-03 0.4152671781 0.0167571461 91.0878 + 52 -154.1773854044 0.248E-03 0.4152041330 0.0167387180 94.5905 + 54 -154.1773470741 0.240E-03 0.4150668036 0.0167293936 97.2056 + 56 -154.1773285127 0.233E-03 0.4151344202 0.0167194456 98.8716 + 58 -154.1773281281 0.211E-03 0.4150723963 0.0167197509 100.0775 + 60 -154.1773192901 0.204E-03 0.4149507524 0.0167208747 101.2444 + 67 -154.1771907751 0.195E-03 0.4142183271 0.0166968033 106.0815 + 69 -154.1772136127 0.192E-03 0.4143852758 0.0167005609 107.1175 + 73 -154.1772356140 0.189E-03 0.4144023667 0.0167085306 109.3792 + 74 -154.1772430248 0.186E-03 0.4143306077 0.0167141053 111.1548 + 76 -154.1772328703 0.182E-03 0.4142106863 0.0167143687 112.1837 + 77 -154.1772642014 0.182E-03 0.4143434678 0.0167213375 115.0975 + 80 -154.1772622435 0.179E-03 0.4144668001 0.0167163248 117.8936 + 85 -154.1773072359 0.173E-03 0.4145778895 0.0167287030 120.8155 + 89 -154.1773026302 0.167E-03 0.4144785526 0.0167300303 123.8456 + 91 -154.1773406564 0.166E-03 0.4146576778 0.0167392996 125.3950 + 93 -154.1773313675 0.162E-03 0.4146065788 0.0167372924 126.5813 + 97 -154.1774105514 0.163E-03 0.4153124962 0.0167451455 129.5505 + 98 -154.1773973736 0.162E-03 0.4152555725 0.0167420007 131.3145 + 104 -154.1774363458 0.158E-03 0.4153707332 0.0167530440 132.6920 + 105 -154.1774338645 0.156E-03 0.4153562102 0.0167528279 136.2631 + 111 -154.1774389287 0.151E-03 0.4151690958 0.0167601748 137.5548 + 114 -154.1774273894 0.147E-03 0.4150832341 0.0167580733 139.8205 + 118 -154.1774438097 0.142E-03 0.4151112847 0.0167619476 143.4908 + 122 -154.1774783446 0.140E-03 0.4154198052 0.0167648446 144.8373 +========== ================= =========== =============== =============== ================= + n_d = 358424 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.896164 GB ] [ VIRT MEM : 15.370892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.030989 s ] [ CPU TIME: 29433.016547 s ] <<<<< .. + +* Number of generators 353454 + +.. >>>>> [ RES MEM : 5.896164 GB ] [ VIRT MEM : 15.370892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.031964 s ] [ CPU TIME: 29433.017466 s ] <<<<< .. + +* Number of selectors 353454 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8642872701595039 + +Summary at N_det = 358424 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09789014 +# PT2 -0.07958820 0.00014000 +# rPT2 -0.07827592 0.00013770 +# +# E+PT2 -154.17747834 0.00014000 +# E+rPT2 -154.17616606 0.00013770 +# ============ ============================= + + N_det = 358424 + N_states = 1 + N_sop = 40457 + + * State 1 + < S^2 > = 7.188724651144143E-011 + E = -154.097890141222 + Variance = 0.415419805192808 + PT norm = 0.129479128086803 + PT2 = -7.958820341728748E-002 + rPT2 = -7.827591978537160E-002 + E+PT2 = -154.177478344639 +/- 1.400041992576507E-004 + E+rPT2 = -154.176166061007 +/- 1.376957513822536E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.862737029977 + Vee = 149.254503388343 + Vecp = 0.000000000000000E+000 + T = 154.060523893368 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0819 -154.38675870 + -0.0844 -154.40981146 + -0.0971 -154.26187740 + -0.1339 -154.20097457 + -0.1875 -154.18704274 + -0.2457 -154.18125211 + -0.2987 -154.17792930 + =========== =================== + +* Number of unique beta determinants 98950 +* Number of unique alpha determinants 98950 + +.. >>>>> [ RES MEM : 6.026035 GB ] [ VIRT MEM : 15.418999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 498.211027 s ] [ CPU TIME: 29979.804454 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 716852 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.243129756301641 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0978902020 0.000000 0.261E-02 + 2 -154.1070883898 0.000000 0.570E-03 + 3 -154.1075367241 0.000000 0.135E-03 + 4 -154.1079825691 0.000001 0.165E-03 + 5 -154.1084130773 0.000000 0.775E-04 + 6 -154.1087175443 0.000001 0.354E-04 + 7 -154.1087963119 0.000000 0.424E-05 + 8 -154.1088051181 0.000000 0.617E-06 + 9 -154.1088063486 0.000000 0.624E-07 + 10 -154.1088064780 0.000000 0.499E-08 + 11 -154.1088064883 0.000000 0.411E-09 + 12 -154.1088064891 0.000000 0.313E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.767822 GB ] [ VIRT MEM : 16.215862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.754199 s ] [ CPU TIME: 35515.382890 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.030796 GB ] [ VIRT MEM : 15.413605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.839706 s ] [ CPU TIME: 35520.049320 s ] <<<<< .. + +* Energy of state 1 -154.1088064891130 +* S^2 of state 1 0.2992055222000113E-10 +* Saved determinants 716852 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.027943 GB ] [ VIRT MEM : 15.406948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.125803 s ] [ CPU TIME: 35663.139741 s ] <<<<< .. + +* Number of generators 705793 + +.. >>>>> [ RES MEM : 6.027943 GB ] [ VIRT MEM : 15.406948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.127732 s ] [ CPU TIME: 35663.276900 s ] <<<<< .. + +* Number of selectors 705793 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* PT2 Energy denominator -154.1088064891130 + +.. >>>>> [ RES MEM : 6.138783 GB ] [ VIRT MEM : 15.502937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 602.139592 s ] [ CPU TIME: 35722.962636 s ] <<<<< .. + +* Number of generators 705793 + +.. >>>>> [ RES MEM : 6.138783 GB ] [ VIRT MEM : 15.502937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 602.141355 s ] [ CPU TIME: 35722.964341 s ] <<<<< .. + +* Number of selectors 705793 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* Number of tasks 904950 +* Number of fragmented tasks 19271 +* Number of threads for PT2 72 +* Memory (Gb) 7.769559454582631 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1833679867 0.119E-02 0.4051611480 0.0149460209 48.4335 + 5 -154.1823673856 0.973E-03 0.3984513122 0.0148152167 55.2962 + 6 -154.1821729393 0.851E-03 0.3974678746 0.0147659043 64.2272 + 7 -154.1820852533 0.719E-03 0.3958193862 0.0147814992 66.7610 + 9 -154.1820960409 0.628E-03 0.3966502376 0.0147658669 72.3119 + 10 -154.1821286387 0.560E-03 0.3972270391 0.0147684791 73.5619 + 11 -154.1819994046 0.522E-03 0.3961210232 0.0147589408 75.3010 + 12 -154.1820777827 0.483E-03 0.3958973855 0.0147905095 80.3650 + 13 -154.1819414193 0.464E-03 0.3953909317 0.0147522448 88.3750 + 14 -154.1819836228 0.407E-03 0.3954690004 0.0147643291 89.6911 + 15 -154.1820732853 0.390E-03 0.3959328911 0.0147824865 96.7037 + 18 -154.1823947662 0.390E-03 0.3986712171 0.0148194708 98.2670 + 19 -154.1823276374 0.398E-03 0.3978284193 0.0148200229 104.3823 + 20 -154.1822958344 0.379E-03 0.3976231598 0.0148161045 107.8879 + 22 -154.1823520429 0.352E-03 0.3981211981 0.0148195354 114.4660 + 24 -154.1823110417 0.354E-03 0.3974047542 0.0148254459 116.9379 + 27 -154.1822731295 0.344E-03 0.3978368648 0.0147952017 122.0471 + 28 -154.1822986928 0.332E-03 0.3980492647 0.0148009388 130.1059 + 29 -154.1821679885 0.347E-03 0.3972482346 0.0147785565 133.0420 + 30 -154.1821373664 0.336E-03 0.3968341544 0.0147809048 135.6750 + 32 -154.1819824900 0.335E-03 0.3959708540 0.0147461235 139.7579 + 34 -154.1821275538 0.311E-03 0.3971232111 0.0147662547 147.3399 + 35 -154.1820607978 0.309E-03 0.3964410039 0.0147629278 148.4850 + 38 -154.1821752160 0.340E-03 0.3970057570 0.0147876037 152.2221 + 39 -154.1821157099 0.336E-03 0.3965438333 0.0147806970 155.1500 + 41 -154.1821113016 0.325E-03 0.3963833368 0.0147842621 159.7649 + 42 -154.1820867517 0.318E-03 0.3963702750 0.0147755363 164.8809 + 43 -154.1820659791 0.311E-03 0.3961504731 0.0147751259 166.4710 + 45 -154.1820925546 0.299E-03 0.3962087216 0.0147827612 168.5850 + 47 -154.1820305486 0.291E-03 0.3958148044 0.0147716492 172.7899 + 48 -154.1820995439 0.293E-03 0.3961559414 0.0147864830 174.0241 + 49 -154.1820766081 0.288E-03 0.3959296617 0.0147848302 175.2219 + 50 -154.1821321559 0.288E-03 0.3963305638 0.0147920318 176.8589 + 51 -154.1821297733 0.279E-03 0.3963551248 0.0147911944 179.4570 + 52 -154.1821391657 0.274E-03 0.3964379281 0.0147923875 183.0480 + 54 -154.1821595832 0.264E-03 0.3965554109 0.0147977365 185.6660 + 55 -154.1821617525 0.259E-03 0.3965664828 0.0147981279 190.9779 + 60 -154.1820525178 0.236E-03 0.3956750769 0.0147875721 194.7296 + 61 -154.1820126750 0.236E-03 0.3955062684 0.0147796114 197.4294 + 63 -154.1820397543 0.229E-03 0.3955828887 0.0147866961 201.6440 + 67 -154.1819649599 0.222E-03 0.3951358145 0.0147718311 204.0435 + 69 -154.1819185130 0.220E-03 0.3948321728 0.0147634440 207.3839 + 70 -154.1819117637 0.217E-03 0.3948805290 0.0147605996 209.9083 + 71 -154.1819040242 0.214E-03 0.3947154761 0.0147626092 212.8000 + 74 -154.1818565858 0.208E-03 0.3943391776 0.0147572420 216.4001 + 76 -154.1818365582 0.201E-03 0.3942737658 0.0147518135 218.7469 + 77 -154.1818681749 0.201E-03 0.3944621293 0.0147567914 227.7219 + 84 -154.1819112558 0.193E-03 0.3946520025 0.0147667903 231.0407 + 86 -154.1819004376 0.185E-03 0.3946076199 0.0147654193 234.5890 + 87 -154.1819354544 0.186E-03 0.3947678264 0.0147732966 236.1829 + 89 -154.1819401334 0.185E-03 0.3947898770 0.0147743683 237.4420 + 91 -154.1819214925 0.182E-03 0.3946304872 0.0147731788 242.3781 + 94 -154.1818916997 0.174E-03 0.3942098416 0.0147765445 244.9554 + 95 -154.1818601792 0.175E-03 0.3939962312 0.0147717040 246.0811 + 96 -154.1818519099 0.174E-03 0.3939445605 0.0147703548 251.1219 + 97 -154.1818463960 0.172E-03 0.3938950962 0.0147700392 252.2190 + 98 -154.1818880379 0.175E-03 0.3941857596 0.0147761205 253.8039 + 104 -154.1818847481 0.168E-03 0.3940397733 0.0147790414 262.0900 + 111 -154.1817962430 0.163E-03 0.3933948251 0.0147671563 271.3297 + 115 -154.1817863600 0.160E-03 0.3933875559 0.0147640064 272.3328 + 120 -154.1817957138 0.152E-03 0.3932306517 0.0147723640 276.9992 + 121 -154.1817712685 0.153E-03 0.3930993678 0.0147676508 278.8132 + 123 -154.1817812216 0.153E-03 0.3932357519 0.0147668440 285.3350 + 124 -154.1817661370 0.153E-03 0.3931409526 0.0147644775 287.6969 + 125 -154.1817645042 0.152E-03 0.3931351726 0.0147641341 288.9078 + 126 -154.1817613166 0.151E-03 0.3931386999 0.0147628693 290.7660 + 131 -154.1818260273 0.148E-03 0.3934681679 0.0147756156 293.0539 + 134 -154.1818021840 0.146E-03 0.3933552134 0.0147704547 299.9881 + 138 -154.1818161044 0.139E-03 0.3933684733 0.0147750059 304.3879 + 139 -154.1817916635 0.140E-03 0.3931789892 0.0147719050 307.3841 + 143 -154.1818116221 0.138E-03 0.3933695745 0.0147737431 310.6299 + 147 -154.1818160247 0.133E-03 0.3932991803 0.0147773982 313.6497 + 152 -154.1818222199 0.129E-03 0.3933962608 0.0147762497 316.1412 + 153 -154.1818373035 0.127E-03 0.3934446858 0.0147806795 318.9977 + 154 -154.1818413435 0.126E-03 0.3934507443 0.0147818093 323.4496 + 157 -154.1818285863 0.124E-03 0.3933243648 0.0147809099 325.9413 +========== ================= =========== =============== =============== ================= + n_d = 716852 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.604572 GB ] [ VIRT MEM : 15.280556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 932.244220 s ] [ CPU TIME: 58929.676355 s ] <<<<< .. + +* Number of generators 705793 + +.. >>>>> [ RES MEM : 5.604572 GB ] [ VIRT MEM : 15.280556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 932.245923 s ] [ CPU TIME: 58929.678002 s ] <<<<< .. + +* Number of selectors 705793 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8762271713182445 + +Summary at N_det = 716852 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10880649 +# PT2 -0.07302210 0.00012403 +# rPT2 -0.07195849 0.00012223 +# +# E+PT2 -154.18182859 0.00012403 +# E+rPT2 -154.18076497 0.00012223 +# ============ ============================= + + N_det = 716852 + N_states = 1 + N_sop = 60932 + + * State 1 + < S^2 > = 2.992055222000113E-011 + E = -154.108806489113 + Variance = 0.393324364835322 + PT norm = 0.121576765274320 + PT2 = -7.302209722760494E-002 + rPT2 = -7.195848534248647E-002 + E+PT2 = -154.181828586341 +/- 1.240340558729657E-004 + E+rPT2 = -154.180764974456 +/- 1.222274233467218E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.930102354783 + Vee = 149.286288550503 + Vecp = 0.000000000000000E+000 + T = 154.085187708122 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0783 -154.23314871 + -0.0819 -154.28048128 + -0.0844 -154.31184771 + -0.0971 -154.26794667 + -0.1339 -154.21059691 + -0.1875 -154.19369459 + -0.2457 -154.18669147 + =========== =================== + +* Number of unique beta determinants 178465 +* Number of unique alpha determinants 178465 + +.. >>>>> [ RES MEM : 5.585632 GB ] [ VIRT MEM : 15.226254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 953.182478 s ] [ CPU TIME: 60318.039100 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1433726 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.428750105202198 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1088064980 0.000000 0.177E-02 + 2 -154.1154823020 0.000000 0.345E-03 + 3 -154.1157504026 0.000000 0.599E-04 + 4 -154.1158986469 0.000001 0.255E-04 + 5 -154.1159610030 0.000000 0.707E-05 + 6 -154.1159915683 0.000000 0.570E-05 + 7 -154.1160183381 0.000000 0.319E-05 + 8 -154.1160255325 0.000000 0.555E-06 + 9 -154.1160265813 0.000000 0.669E-07 + 10 -154.1160267455 0.000000 0.104E-07 + 11 -154.1160267662 0.000000 0.980E-09 + 12 -154.1160267683 0.000000 0.936E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.494385 GB ] [ VIRT MEM : 15.986164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1194.252129 s ] [ CPU TIME: 75668.813126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.020226 GB ] [ VIRT MEM : 14.383125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1194.435392 s ] [ CPU TIME: 75676.477044 s ] <<<<< .. + +* Energy of state 1 -154.1160267682866 +* S^2 of state 1 0.1439419315528232E-10 +* Saved determinants 1433726 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.035900 GB ] [ VIRT MEM : 14.399181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1210.926703 s ] [ CPU TIME: 75922.201669 s ] <<<<< .. + +* Number of generators 1407751 + +.. >>>>> [ RES MEM : 5.035900 GB ] [ VIRT MEM : 14.399181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1210.930110 s ] [ CPU TIME: 75922.443505 s ] <<<<< .. + +* Number of selectors 1407751 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 +* PT2 Energy denominator -154.1160267682866 + +.. >>>>> [ RES MEM : 5.248775 GB ] [ VIRT MEM : 14.580963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.119061 s ] [ CPU TIME: 75993.392514 s ] <<<<< .. + +* Number of generators 1407751 + +.. >>>>> [ RES MEM : 5.248775 GB ] [ VIRT MEM : 14.580963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1212.122211 s ] [ CPU TIME: 75993.395604 s ] <<<<< .. + +* Number of selectors 1407751 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 +* Number of tasks 1762411 +* Number of fragmented tasks 21491 +* Number of threads for PT2 72 +* Memory (Gb) 9.313591233529150 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1839247751 0.965E-03 0.3751194622 0.0132870068 111.5341 + 4 -154.1844047401 0.773E-03 0.3775407793 0.0134069229 117.2249 + 5 -154.1848471186 0.752E-03 0.3797167815 0.0135065553 136.1250 + 6 -154.1840788136 0.968E-03 0.3748206743 0.0133966437 159.9581 + 8 -154.1837486638 0.758E-03 0.3731274612 0.0133320469 166.8220 + 9 -154.1837722406 0.666E-03 0.3734282556 0.0133330681 181.1901 + 10 -154.1838920943 0.606E-03 0.3739576844 0.0133580386 183.0631 + 12 -154.1840881471 0.581E-03 0.3748951471 0.0134021003 196.1061 + 14 -154.1841854356 0.559E-03 0.3760465323 0.0133999861 212.3570 + 17 -154.1840787126 0.484E-03 0.3762775882 0.0133553864 224.8756 + 18 -154.1837964759 0.539E-03 0.3745358208 0.0133061220 237.3021 + 20 -154.1837485155 0.484E-03 0.3739546784 0.0133107618 250.2731 + 22 -154.1835212226 0.482E-03 0.3730550026 0.0132536492 265.8611 + 25 -154.1836054360 0.460E-03 0.3733870714 0.0132746667 279.3491 + 27 -154.1835095483 0.431E-03 0.3726608051 0.0132625338 296.6311 + 28 -154.1835725279 0.420E-03 0.3729953271 0.0132732618 301.1951 + 29 -154.1835756025 0.390E-03 0.3727612288 0.0132833847 310.3681 + 30 -154.1836822192 0.392E-03 0.3732021469 0.0133084535 318.0341 + 32 -154.1836078438 0.374E-03 0.3729053458 0.0132890677 326.1651 + 34 -154.1836916636 0.357E-03 0.3734730026 0.0133005637 341.2451 + 35 -154.1836781418 0.353E-03 0.3735349696 0.0132928888 347.4881 + 38 -154.1836483239 0.328E-03 0.3729333345 0.0133006149 348.7337 + 40 -154.1836765890 0.315E-03 0.3729129283 0.0133105250 356.4005 + 41 -154.1837280126 0.312E-03 0.3730799581 0.0133241827 390.1801 + 43 -154.1836412054 0.305E-03 0.3723378668 0.0133167531 403.2561 + 45 -154.1836447778 0.292E-03 0.3722553836 0.0133214963 415.2809 + 49 -154.1835854742 0.288E-03 0.3723030513 0.0132961588 417.8911 + 50 -154.1835278375 0.288E-03 0.3719489901 0.0132864793 421.9805 + 53 -154.1835609773 0.273E-03 0.3724210472 0.0132824827 430.9241 + 54 -154.1835591523 0.268E-03 0.3722947881 0.0132855511 444.4151 + 55 -154.1835021288 0.269E-03 0.3719718001 0.0132744882 448.7461 + 60 -154.1835636670 0.257E-03 0.3724253814 0.0132819389 461.0591 + 61 -154.1835856369 0.254E-03 0.3724638071 0.0132892440 462.3032 + 63 -154.1835582271 0.247E-03 0.3723162419 0.0132837061 476.6312 + 68 -154.1834610754 0.243E-03 0.3716635609 0.0132675598 485.0125 + 69 -154.1834601588 0.239E-03 0.3715575869 0.0132706899 486.3295 + 71 -154.1835358998 0.238E-03 0.3720088286 0.0132836415 495.4481 + 73 -154.1835575747 0.232E-03 0.3722153786 0.0132856728 504.6368 + 74 -154.1835788381 0.230E-03 0.3723154152 0.0132902611 506.1360 + 76 -154.1835500695 0.226E-03 0.3722205438 0.0132834953 509.2562 + 78 -154.1835853960 0.225E-03 0.3723644510 0.0132925348 521.2351 + 81 -154.1835894828 0.213E-03 0.3723763104 0.0132944452 526.2265 + 84 -154.1835699035 0.207E-03 0.3721517656 0.0132946759 540.4280 + 86 -154.1835697602 0.202E-03 0.3721362809 0.0132958602 552.4131 + 87 -154.1835510537 0.201E-03 0.3719962340 0.0132937771 564.2291 + 93 -154.1835178829 0.190E-03 0.3718469380 0.0132898622 569.2331 + 95 -154.1835148121 0.193E-03 0.3718423602 0.0132892705 574.1491 + 96 -154.1835198028 0.191E-03 0.3718092281 0.0132920193 576.4742 + 100 -154.1835623470 0.186E-03 0.3720939848 0.0132987073 586.7091 + 103 -154.1835635074 0.181E-03 0.3720258420 0.0133007380 597.6391 + 105 -154.1836220215 0.174E-03 0.3725226135 0.0133062068 602.6531 + 110 -154.1836150175 0.168E-03 0.3724596403 0.0133045027 614.1666 + 111 -154.1835761010 0.171E-03 0.3721660046 0.0132995338 629.9360 + 119 -154.1836659432 0.158E-03 0.3727415985 0.0133127454 634.4804 + 120 -154.1836635663 0.156E-03 0.3727099728 0.0133128003 644.9656 + 124 -154.1836846465 0.155E-03 0.3728513691 0.0133168577 652.3901 + 125 -154.1836753202 0.150E-03 0.3728772605 0.0133121737 661.4421 + 127 -154.1836825528 0.147E-03 0.3729140875 0.0133133286 672.0510 + 132 -154.1836420150 0.145E-03 0.3727021269 0.0133054394 678.4931 + 137 -154.1836327000 0.145E-03 0.3725879483 0.0133061163 695.7081 + 142 -154.1836213016 0.140E-03 0.3725005165 0.0133038464 698.4001 + 144 -154.1836466476 0.140E-03 0.3727286875 0.0133067704 706.6607 + 147 -154.1836922527 0.140E-03 0.3730154827 0.0133142936 716.4550 + 152 -154.1837518337 0.136E-03 0.3733585759 0.0133253899 726.8991 + 153 -154.1837628340 0.135E-03 0.3734295064 0.0133270667 730.8861 + 157 -154.1837432006 0.134E-03 0.3733709811 0.0133221805 740.5380 + 158 -154.1837482411 0.133E-03 0.3734033676 0.0133229427 747.0051 + 165 -154.1837550712 0.132E-03 0.3734001021 0.0133253470 756.3604 + 168 -154.1837516788 0.130E-03 0.3734398300 0.0133225392 758.4366 + 170 -154.1837518289 0.129E-03 0.3734216125 0.0133229900 764.4406 + 171 -154.1837538245 0.128E-03 0.3734266695 0.0133234350 771.4735 + 172 -154.1837577009 0.128E-03 0.3734288317 0.0133245666 780.2105 + 174 -154.1837684796 0.124E-03 0.3735538895 0.0133251342 790.2274 +========== ================= =========== =============== =============== ================= + n_d = 1433726 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.788319 GB ] [ VIRT MEM : 15.623310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2010.693227 s ] [ CPU TIME: 132237.678783 s ] <<<<< .. + +* Number of generators 1407751 + +.. >>>>> [ RES MEM : 5.788319 GB ] [ VIRT MEM : 15.623310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2010.696483 s ] [ CPU TIME: 132237.681976 s ] <<<<< .. + +* Number of selectors 1407751 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8854211224968628 + +Summary at N_det = 1433726 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11602677 +# PT2 -0.06774687 0.00012146 +# rPT2 -0.06685600 0.00011986 +# +# E+PT2 -154.18377364 0.00012146 +# E+rPT2 -154.18288277 0.00011986 +# ============ ============================= + + N_det = 1433726 + N_states = 1 + N_sop = 91585 + + * State 1 + < S^2 > = 1.439419315528232E-011 + E = -154.116026768287 + Variance = 0.373617339111407 + PT norm = 0.115434647115926 + PT2 = -6.774686923826059E-002 + rPT2 = -6.685600245864530E-002 + E+PT2 = -154.183773637525 +/- 1.214599684103189E-004 + E+rPT2 = -154.182882770745 +/- 1.198627779847462E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.013605185264 + Vee = 149.333341852028 + Vecp = 0.000000000000000E+000 + T = 154.114416957905 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0720 -154.21063150 + -0.0783 -154.22289452 + -0.0819 -154.25274741 + -0.0844 -154.27612626 + -0.0971 -154.26146852 + -0.1339 -154.21590654 + -0.1875 -154.19820774 + =========== =================== + +* Number of unique beta determinants 331317 +* Number of unique alpha determinants 331317 + +.. >>>>> [ RES MEM : 5.708931 GB ] [ VIRT MEM : 15.684246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2070.674357 s ] [ CPU TIME: 136293.793069 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2867509 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.781786449253559 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1160267754 0.000000 0.113E-02 + 2 -154.1203937788 0.000000 0.131E-03 + 3 -154.1205019630 0.000000 0.172E-04 + 4 -154.1205417271 0.000000 0.458E-05 + 5 -154.1205521107 0.000000 0.716E-06 + 6 -154.1205550211 0.000000 0.483E-06 + 7 -154.1205571543 0.000000 0.255E-06 + 8 -154.1205581249 0.000000 0.686E-07 + 9 -154.1205582783 0.000000 0.135E-07 + 10 -154.1205583091 0.000000 0.215E-08 + 11 -154.1205583138 0.000000 0.246E-09 + 12 -154.1205583144 -0.000000 0.234E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.672668 GB ] [ VIRT MEM : 18.351238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2773.972885 s ] [ CPU TIME: 182980.736398 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.724415 GB ] [ VIRT MEM : 15.145660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2774.309418 s ] [ CPU TIME: 182987.628865 s ] <<<<< .. + +* Energy of state 1 -154.1205583143570 +* S^2 of state 1 -0.4302580006751929E-11 +* Saved determinants 2867509 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.186649 GB ] [ VIRT MEM : 14.309849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2806.187097 s ] [ CPU TIME: 183395.110810 s ] <<<<< .. + +* Number of generators 2807275 + +.. >>>>> [ RES MEM : 5.186649 GB ] [ VIRT MEM : 14.309849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2806.193760 s ] [ CPU TIME: 183395.583356 s ] <<<<< .. + +* Number of selectors 2807275 +* Number of comb teeth 100 +* pt2_n_tasks_max 281 +* PT2 Energy denominator -154.1205583143570 + +.. >>>>> [ RES MEM : 5.653393 GB ] [ VIRT MEM : 14.716438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2808.419935 s ] [ CPU TIME: 183509.216078 s ] <<<<< .. + +* Number of generators 2807275 + +.. >>>>> [ RES MEM : 5.653393 GB ] [ VIRT MEM : 14.716438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2808.426369 s ] [ CPU TIME: 183509.222434 s ] <<<<< .. + +* Number of selectors 2807275 +* Number of comb teeth 100 +* pt2_n_tasks_max 281 +* Number of tasks 3441455 +* Number of fragmented tasks 22757 +* Number of threads for PT2 72 +* Memory (Gb) 9.463468153961003 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1841454651 0.182E-02 0.3594280038 0.0121519096 271.0709 + 5 -154.1840392776 0.931E-03 0.3571931068 0.0121725559 334.1592 + 7 -154.1839886110 0.637E-03 0.3562431311 0.0122071444 372.6751 + 8 -154.1837954009 0.608E-03 0.3546513068 0.0121880691 437.3002 + 9 -154.1836223568 0.563E-03 0.3537255039 0.0121486750 476.5189 + 12 -154.1838806304 0.683E-03 0.3542221840 0.0122354279 513.1534 + 14 -154.1837683977 0.716E-03 0.3527598158 0.0122355642 539.1809 + 17 -154.1839060512 0.631E-03 0.3535426989 0.0122606401 595.3489 + 19 -154.1840085152 0.567E-03 0.3542675545 0.0122763945 628.0223 + 20 -154.1839341104 0.542E-03 0.3535948133 0.0122700955 646.5108 + 22 -154.1840207129 0.495E-03 0.3543622951 0.0122745737 681.1718 + 23 -154.1840607726 0.491E-03 0.3545042957 0.0122849239 684.5894 + 24 -154.1841272469 0.474E-03 0.3546812401 0.0123043622 694.1858 + 25 -154.1843761666 0.520E-03 0.3561900315 0.0123457853 721.1599 + 27 -154.1845321418 0.493E-03 0.3578860006 0.0123497177 782.2519 + 29 -154.1845196812 0.460E-03 0.3574919800 0.0123589587 804.4819 + 30 -154.1845212851 0.445E-03 0.3574677494 0.0123611783 813.1729 + 32 -154.1844606724 0.384E-03 0.3574539336 0.0123420998 824.8009 + 33 -154.1845681671 0.388E-03 0.3581103770 0.0123605593 843.3991 + 34 -154.1845483785 0.377E-03 0.3580490958 0.0123534551 887.5029 + 36 -154.1843932868 0.357E-03 0.3571721801 0.0123259166 906.8210 + 37 -154.1843316558 0.353E-03 0.3566913633 0.0123212664 927.4172 + 39 -154.1844061309 0.338E-03 0.3571238129 0.0123362635 938.0719 + 40 -154.1843589645 0.333E-03 0.3568329180 0.0123307071 956.4576 + 41 -154.1844061661 0.328E-03 0.3569470054 0.0123433442 976.2405 + 42 -154.1844255298 0.321E-03 0.3570223796 0.0123481059 1016.5219 + 45 -154.1844713065 0.309E-03 0.3575479850 0.0123517706 1020.4670 + 47 -154.1844684952 0.299E-03 0.3576252290 0.0123476217 1062.7560 + 48 -154.1845399555 0.291E-03 0.3579418522 0.0123628266 1117.4677 + 50 -154.1846004871 0.282E-03 0.3582675657 0.0123738612 1121.4923 + 52 -154.1845784722 0.274E-03 0.3580385001 0.0123721895 1129.8826 + 54 -154.1846213707 0.268E-03 0.3584266976 0.0123755018 1147.4503 + 58 -154.1847810258 0.259E-03 0.3595929329 0.0123957468 1149.9530 + 59 -154.1848112632 0.257E-03 0.3597018528 0.0124032623 1170.0723 + 63 -154.1849570124 0.258E-03 0.3604927301 0.0124313364 1205.2350 + 65 -154.1849467375 0.250E-03 0.3605332761 0.0124274487 1218.5411 + 68 -154.1848814060 0.242E-03 0.3601187186 0.0124170664 1238.9628 + 69 -154.1848463686 0.241E-03 0.3598993945 0.0124109971 1244.4340 + 71 -154.1848000465 0.239E-03 0.3595777118 0.0124039910 1314.4330 + 78 -154.1848876501 0.235E-03 0.3602473555 0.0124149992 1353.0590 + 80 -154.1848959083 0.229E-03 0.3603522462 0.0124148966 1355.9511 + 86 -154.1847757179 0.213E-03 0.3596337094 0.0123912955 1372.6639 + 87 -154.1847634540 0.211E-03 0.3595964712 0.0123877137 1386.9822 + 89 -154.1847464627 0.207E-03 0.3593313356 0.0123894301 1403.5351 + 91 -154.1848087072 0.208E-03 0.3597263764 0.0123994228 1415.7910 + 92 -154.1847851919 0.210E-03 0.3596006002 0.0123947178 1437.7892 + 96 -154.1847308535 0.203E-03 0.3593078119 0.0123844757 1458.5590 + 97 -154.1847284425 0.201E-03 0.3592423441 0.0123855605 1477.5611 + 103 -154.1847505138 0.191E-03 0.3593798479 0.0123890870 1501.6060 + 104 -154.1847938641 0.191E-03 0.3596188587 0.0123965682 1522.4407 + 110 -154.1847923837 0.183E-03 0.3596122306 0.0123961938 1526.9978 + 111 -154.1848017665 0.182E-03 0.3597116705 0.0123966069 1569.3882 + 120 -154.1848827514 0.170E-03 0.3605022634 0.0124009940 1598.5162 + 122 -154.1848754383 0.168E-03 0.3604412819 0.0124003318 1638.7846 + 124 -154.1849292742 0.173E-03 0.3607814985 0.0124084641 1665.0120 + 125 -154.1849317050 0.172E-03 0.3607899865 0.0124092762 1671.9451 + 126 -154.1849058088 0.171E-03 0.3606543469 0.0124035461 1696.3908 + 137 -154.1848278068 0.161E-03 0.3603368018 0.0123855222 1704.0996 + 138 -154.1848194080 0.160E-03 0.3602493972 0.0123851835 1734.9310 + 142 -154.1848251378 0.157E-03 0.3601993157 0.0123887654 1744.3775 + 144 -154.1848475904 0.158E-03 0.3602723524 0.0123941022 1766.3602 + 147 -154.1848860434 0.154E-03 0.3606199439 0.0123969918 1796.1580 + 153 -154.1849201869 0.156E-03 0.3607730140 0.0124031380 1836.6540 + 154 -154.1849039093 0.156E-03 0.3606768303 0.0124006528 1852.4968 + 159 -154.1849128860 0.155E-03 0.3607104457 0.0124034627 1870.2670 + 169 -154.1849135689 0.153E-03 0.3608366770 0.0123994180 1888.8006 + 171 -154.1849073312 0.153E-03 0.3607345162 0.0123999089 1911.7072 + 172 -154.1848913939 0.153E-03 0.3606305222 0.0123971895 1935.8635 + 176 -154.1848874714 0.149E-03 0.3606499645 0.0123953944 1965.4289 + 177 -154.1849012192 0.149E-03 0.3607406173 0.0123975269 1983.6810 + 186 -154.1849167017 0.141E-03 0.3607313721 0.0124023438 1995.9357 + 189 -154.1849313757 0.139E-03 0.3608397352 0.0124045522 1997.9450 + 193 -154.1849535925 0.135E-03 0.3608972681 0.0124109206 1999.6255 + 194 -154.1849466884 0.135E-03 0.3608517654 0.0124098155 2042.3997 + 201 -154.1849597123 0.132E-03 0.3608563325 0.0124142071 2078.2193 + 202 -154.1849720616 0.130E-03 0.3609779661 0.0124150100 2083.6531 + 214 -154.1850109903 0.125E-03 0.3612299285 0.0124214974 2138.1281 + 215 -154.1850071479 0.126E-03 0.3611670665 0.0124221804 2149.2358 + 242 -154.1850616182 0.121E-03 0.3615672744 0.0124301349 2151.6268 + 244 -154.1850579172 0.120E-03 0.3615775632 0.0124289301 2165.9992 + 247 -154.1850275111 0.120E-03 0.3614047580 0.0124233105 2183.5411 + 254 -154.1849994398 0.118E-03 0.3613189717 0.0124159421 2186.3210 +========== ================= =========== =============== =============== ================= + n_d = 2867509 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.512505 GB ] [ VIRT MEM : 16.064198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.677235 s ] [ CPU TIME: 337967.226067 s ] <<<<< .. + +* Number of generators 2807275 + +.. >>>>> [ RES MEM : 6.512505 GB ] [ VIRT MEM : 16.064198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.683284 s ] [ CPU TIME: 337967.232048 s ] <<<<< .. + +* Number of selectors 2807275 +* Number of comb teeth 100 +* pt2_n_tasks_max 281 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8911615893829568 + +Summary at N_det = 2867509 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12055831 +# PT2 -0.06444113 0.00011759 +# rPT2 -0.06365084 0.00011615 +# +# E+PT2 -154.18499944 0.00011759 +# E+rPT2 -154.18420915 0.00011615 +# ============ ============================= + + N_det = 2867509 + N_states = 1 + N_sop = 139000 + + * State 1 + < S^2 > = -4.302580006751929E-012 + E = -154.120558314357 + Variance = 0.361318971653743 + PT norm = 0.111426846509566 + PT2 = -6.444112539624987E-002 + rPT2 = -6.365084024765050E-002 + E+PT2 = -154.184999439753 +/- 1.175903884284097E-004 + E+rPT2 = -154.184209154605 +/- 1.161482978841869E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.055723880209 + Vee = 149.351616434108 + Vecp = 0.000000000000000E+000 + T = 154.133729524699 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0669 -154.21054961 + -0.0720 -154.21060123 + -0.0783 -154.21929372 + -0.0819 -154.24194497 + -0.0844 -154.26089837 + -0.0971 -154.25535763 + -0.1339 -154.21878221 + =========== =================== + +* Number of unique beta determinants 623958 +* Number of unique alpha determinants 623958 + +.. >>>>> [ RES MEM : 6.517181 GB ] [ VIRT MEM : 16.078327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5189.572913 s ] [ CPU TIME: 350512.533267 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5735053 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.449239831417799 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1205583147 0.000000 0.651E-03 + 2 -154.1232709595 0.000000 0.387E-04 + 3 -154.1233057505 0.000000 0.439E-05 + 4 -154.1233139269 0.000000 0.691E-06 + 5 -154.1233156664 0.000000 0.134E-06 + 6 -154.1233159901 0.000000 0.558E-07 + 7 -154.1233161735 0.000000 0.234E-07 + 8 -154.1233162438 0.000000 0.468E-08 + 9 -154.1233162543 0.000000 0.836E-09 + 10 -154.1233162567 0.000000 0.152E-09 + 11 -154.1233162571 0.000000 0.209E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.233055 GB ] [ VIRT MEM : 22.552921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7152.924302 s ] [ CPU TIME: 485352.352211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.421871 GB ] [ VIRT MEM : 15.971363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7153.530470 s ] [ CPU TIME: 485359.570628 s ] <<<<< .. + +* Energy of state 1 -154.1233162570516 +* S^2 of state 1 0.2187290852621351E-10 +* Saved determinants 5735053 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.443222 GB ] [ VIRT MEM : 16.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7218.587700 s ] [ CPU TIME: 486159.016554 s ] <<<<< .. + +* Number of generators 5589458 + +.. >>>>> [ RES MEM : 6.443222 GB ] [ VIRT MEM : 16.001637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7218.600094 s ] [ CPU TIME: 486159.894849 s ] <<<<< .. + +* Number of selectors 5589458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1233162570516 + +.. >>>>> [ RES MEM : 7.389248 GB ] [ VIRT MEM : 16.825878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7223.237351 s ] [ CPU TIME: 486407.888789 s ] <<<<< .. + +* Number of generators 5589458 + +.. >>>>> [ RES MEM : 7.389248 GB ] [ VIRT MEM : 16.825878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7223.249101 s ] [ CPU TIME: 486407.900458 s ] <<<<< .. + +* Number of selectors 5589458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6415887 +* Number of fragmented tasks 23303 +* Number of threads for PT2 72 +* Memory (Gb) 9.756254239603876 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1848842091 0.183E-02 0.3471884970 0.0117684715 441.4869 + 4 -154.1848683263 0.121E-02 0.3476222958 0.0117584815 517.5173 + 5 -154.1843337426 0.108E-02 0.3446623298 0.0116670932 544.8022 + 6 -154.1844841839 0.884E-03 0.3461108889 0.0116816417 628.1272 + 7 -154.1850031276 0.923E-03 0.3492223342 0.0117634497 685.6569 + 8 -154.1850047359 0.794E-03 0.3488345069 0.0117769257 763.1424 + 9 -154.1850047878 0.697E-03 0.3483453934 0.0117857225 821.4115 + 11 -154.1860221747 0.971E-03 0.3553556952 0.0119268036 856.2063 + 12 -154.1860824824 0.887E-03 0.3556079411 0.0119406222 901.7299 + 13 -154.1860398182 0.815E-03 0.3560361387 0.0119140728 986.9313 + 15 -154.1859166517 0.689E-03 0.3546784516 0.0119144390 1026.6165 + 16 -154.1859691485 0.646E-03 0.3548465993 0.0119256087 1039.5385 + 17 -154.1859005425 0.610E-03 0.3542414236 0.0119206837 1079.6525 + 18 -154.1858500637 0.577E-03 0.3542033629 0.0119020339 1131.4365 + 19 -154.1857268602 0.569E-03 0.3532222638 0.0118900787 1176.2402 + 20 -154.1858754003 0.560E-03 0.3543419089 0.0119102713 1253.4844 + 22 -154.1859534479 0.512E-03 0.3552025847 0.0119075711 1271.4594 + 23 -154.1859752537 0.489E-03 0.3552918243 0.0119139891 1290.2524 + 24 -154.1860638848 0.477E-03 0.3558837745 0.0119284906 1308.3249 + 25 -154.1860793587 0.432E-03 0.3559201392 0.0119338239 1326.8105 + 26 -154.1860341712 0.417E-03 0.3560165191 0.0119176603 1381.8923 + 27 -154.1859410892 0.412E-03 0.3551195022 0.0119096785 1420.8041 + 28 -154.1858561712 0.406E-03 0.3542590239 0.0119080540 1463.0743 + 29 -154.1857127346 0.418E-03 0.3534376243 0.0118817306 1496.4215 + 30 -154.1856165338 0.415E-03 0.3524652354 0.0118772645 1594.2284 + 31 -154.1856065829 0.401E-03 0.3523496735 0.0118762454 1606.3353 + 32 -154.1856444142 0.390E-03 0.3526263891 0.0118812965 1633.1876 + 33 -154.1855962561 0.381E-03 0.3523274397 0.0118755745 1673.5681 + 34 -154.1854418034 0.392E-03 0.3512629402 0.0118524371 1757.9474 + 36 -154.1854640652 0.372E-03 0.3514986656 0.0118547888 1796.9592 + 37 -154.1855670802 0.376E-03 0.3521942078 0.0118698662 1824.5079 + 39 -154.1853931071 0.380E-03 0.3511649994 0.0118407132 1835.8883 + 40 -154.1854990956 0.386E-03 0.3517746120 0.0118604072 1855.0393 + 41 -154.1855881660 0.387E-03 0.3522776788 0.0118761185 1900.0713 + 42 -154.1856909258 0.391E-03 0.3530285490 0.0118895792 1952.3379 + 43 -154.1856400906 0.385E-03 0.3526743926 0.0118820784 1979.3474 + 44 -154.1857280349 0.387E-03 0.3532529643 0.0118955522 2043.5562 + 47 -154.1857081014 0.385E-03 0.3530607649 0.0118937687 2100.9361 + 49 -154.1857659537 0.359E-03 0.3533098278 0.0119080675 2110.9317 + 50 -154.1856705670 0.365E-03 0.3526813398 0.0118924034 2148.6085 + 51 -154.1856657800 0.358E-03 0.3527355025 0.0118899414 2158.4973 + 52 -154.1856317544 0.352E-03 0.3525574597 0.0118834732 2216.6136 + 53 -154.1856267906 0.346E-03 0.3526500194 0.0118799733 2218.7538 + 55 -154.1855881146 0.335E-03 0.3525052696 0.0118707899 2274.9965 + 58 -154.1856229880 0.318E-03 0.3525794298 0.0118823567 2291.9993 + 60 -154.1856071285 0.310E-03 0.3523866568 0.0118835266 2312.3867 + 62 -154.1855516329 0.302E-03 0.3521562976 0.0118716781 2318.2135 + 63 -154.1855425678 0.298E-03 0.3520127214 0.0118730783 2347.7233 + 65 -154.1855056069 0.291E-03 0.3519262199 0.0118640497 2383.6714 + 67 -154.1856001624 0.288E-03 0.3524872741 0.0118809316 2412.9713 + 68 -154.1856271005 0.285E-03 0.3526830794 0.0118848258 2442.7223 + 69 -154.1856427620 0.282E-03 0.3527617306 0.0118876444 2447.9832 + 70 -154.1856019830 0.280E-03 0.3524127571 0.0118845112 2456.1554 + 71 -154.1856224479 0.277E-03 0.3526201116 0.0118856978 2508.0888 + 74 -154.1856384919 0.261E-03 0.3526673249 0.0118896523 2557.6493 + 75 -154.1856334629 0.257E-03 0.3526075761 0.0118892340 2565.8844 + 77 -154.1856768121 0.256E-03 0.3529357839 0.0118940771 2597.7435 + 78 -154.1856711454 0.253E-03 0.3529412769 0.0118924442 2671.0369 + 84 -154.1855268453 0.249E-03 0.3520558710 0.0118669616 2744.0703 + 87 -154.1855410368 0.240E-03 0.3522246813 0.0118661987 2775.5038 + 91 -154.1855783604 0.232E-03 0.3524439781 0.0118716563 2837.0595 + 93 -154.1855679097 0.227E-03 0.3524434549 0.0118675467 2838.6174 + 94 -154.1856108105 0.227E-03 0.3527041439 0.0118751260 2867.9653 + 97 -154.1856451749 0.224E-03 0.3530028447 0.0118785784 2988.1580 + 105 -154.1856979722 0.216E-03 0.3532960385 0.0118885630 3005.1729 + 109 -154.1857212600 0.208E-03 0.3534863279 0.0118916646 3019.9001 + 110 -154.1857178973 0.206E-03 0.3534446825 0.0118913693 3030.3563 + 111 -154.1856946143 0.206E-03 0.3533209392 0.0118865169 3051.7844 + 112 -154.1856896821 0.204E-03 0.3532535023 0.0118864097 3053.1213 + 113 -154.1856912530 0.202E-03 0.3532307040 0.0118876463 3070.3625 + 114 -154.1856834588 0.201E-03 0.3532276950 0.0118851847 3103.2559 + 119 -154.1857373329 0.191E-03 0.3536954107 0.0118890449 3166.3007 + 120 -154.1857184687 0.190E-03 0.3536134158 0.0118847910 3200.1098 + 124 -154.1856952004 0.186E-03 0.3533217965 0.0118845882 3238.5780 + 125 -154.1856848302 0.185E-03 0.3532273675 0.0118838194 3255.9224 + 126 -154.1856547544 0.181E-03 0.3529543958 0.0118818535 3316.8221 + 131 -154.1856694637 0.175E-03 0.3530297609 0.0118851782 3350.8284 + 134 -154.1856389262 0.173E-03 0.3528929249 0.0118785437 3382.6970 + 137 -154.1856161011 0.169E-03 0.3526137498 0.0118790683 3387.5215 + 138 -154.1856119623 0.168E-03 0.3525534792 0.0118793807 3413.1521 + 142 -154.1855868138 0.165E-03 0.3522963590 0.0118780518 3457.6533 + 146 -154.1855624703 0.163E-03 0.3522044109 0.0118718218 3509.8345 + 147 -154.1855486373 0.162E-03 0.3521383690 0.0118689909 3512.6743 + 149 -154.1855755277 0.162E-03 0.3523800563 0.0118711465 3517.7063 + 150 -154.1855679382 0.161E-03 0.3523320565 0.0118698623 3557.1059 + 153 -154.1855726295 0.158E-03 0.3523798153 0.0118700285 3577.2094 + 154 -154.1855494616 0.159E-03 0.3522290964 0.0118661617 3599.4134 + 155 -154.1855471175 0.158E-03 0.3522071225 0.0118660234 3643.4641 + 156 -154.1855388660 0.157E-03 0.3521571320 0.0118645016 3664.7277 + 163 -154.1855598381 0.151E-03 0.3522827405 0.0118672435 3706.1494 + 165 -154.1855428495 0.150E-03 0.3521314807 0.0118659925 3708.0614 + 166 -154.1855396312 0.149E-03 0.3520863620 0.0118659854 3730.1103 + 167 -154.1855391800 0.148E-03 0.3520634948 0.0118662906 3757.5524 + 169 -154.1855586717 0.148E-03 0.3522130376 0.0118680669 3764.4533 + 171 -154.1855651217 0.149E-03 0.3522409216 0.0118695092 3785.6891 + 172 -154.1855631609 0.148E-03 0.3522199700 0.0118692475 3797.9964 + 174 -154.1855372202 0.148E-03 0.3520450119 0.0118651053 3815.0053 + 175 -154.1855388073 0.147E-03 0.3520923166 0.0118646075 3862.2886 + 177 -154.1855431716 0.147E-03 0.3521263088 0.0118652086 3867.0987 + 181 -154.1855252563 0.139E-03 0.3520396767 0.0118620652 3882.5953 + 182 -154.1855192310 0.139E-03 0.3520226429 0.0118606703 3917.6421 + 186 -154.1855153083 0.136E-03 0.3520827160 0.0118580183 3940.7214 + 188 -154.1855218096 0.135E-03 0.3521235276 0.0118590552 3955.3863 + 189 -154.1855075945 0.135E-03 0.3520075757 0.0118575218 3963.6854 + 191 -154.1854832333 0.135E-03 0.3518505711 0.0118537009 4026.2223 + 194 -154.1855205164 0.132E-03 0.3520470567 0.0118621575 4038.7613 + 198 -154.1855015353 0.131E-03 0.3518486548 0.0118609092 4072.8602 + 203 -154.1855071109 0.129E-03 0.3519304396 0.0118607262 4077.3794 + 207 -154.1855024434 0.128E-03 0.3518769894 0.0118602653 4101.8641 + 208 -154.1855146433 0.127E-03 0.3519746469 0.0118617593 4107.9799 + 214 -154.1855350285 0.125E-03 0.3521007972 0.0118651821 4122.3834 + 217 -154.1855377616 0.124E-03 0.3521263413 0.0118653653 4133.1256 + 218 -154.1855421022 0.124E-03 0.3521593781 0.0118660343 4153.0143 + 225 -154.1855359558 0.120E-03 0.3521657497 0.0118642699 4157.8255 + 226 -154.1855332251 0.120E-03 0.3521565874 0.0118635753 4175.1728 +========== ================= =========== =============== =============== ================= + n_d = 5735053 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.582588 GB ] [ VIRT MEM : 16.798145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11421.598669 s ] [ CPU TIME: 782198.614642 s ] <<<<< .. + +* Number of generators 5589458 + +.. >>>>> [ RES MEM : 8.582588 GB ] [ VIRT MEM : 16.798145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11421.610859 s ] [ CPU TIME: 782198.626746 s ] <<<<< .. + +* Number of selectors 5589458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8949741499842967 + +Summary at N_det = 5735053 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12331626 +# PT2 -0.06221256 0.00011948 +# rPT2 -0.06148317 0.00011808 +# +# E+PT2 -154.18552882 0.00011948 +# E+rPT2 -154.18479943 0.00011808 +# ============ ============================= + + N_det = 5735053 + N_states = 1 + N_sop = 224147 + + * State 1 + < S^2 > = 2.187290852621351E-011 + E = -154.123316257052 + Variance = 0.352118994646555 + PT norm = 0.108918400316419 + PT2 = -6.221256252973640E-002 + rPT2 = -6.148317423491392E-002 + E+PT2 = -154.185528819581 +/- 1.194811604608463E-004 + E+rPT2 = -154.184799431287 +/- 1.180803475647324E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.075242593564 + Vee = 149.358259662024 + Vecp = 0.000000000000000E+000 + T = 154.143847067445 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0637 -154.20154190 + -0.0669 -154.20707062 + -0.0720 -154.20904417 + -0.0783 -154.21661970 + -0.0819 -154.23561469 + -0.0844 -154.25205735 + -0.0971 -154.25043775 + =========== =================== + +* Number of unique beta determinants 1083258 +* Number of unique alpha determinants 1083258 + +.. >>>>> [ RES MEM : 8.170837 GB ] [ VIRT MEM : 17.714691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12075.559443 s ] [ CPU TIME: 827579.171011 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11470147 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.41198417171836 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1233162571 0.000000 0.711E-03 + 2 -154.1264386056 0.000000 0.460E-04 + 3 -154.1264803175 0.000000 0.493E-05 + 4 -154.1264878409 0.000000 0.407E-06 + 5 -154.1264888400 0.000000 0.925E-07 + 6 -154.1264889973 0.000000 0.124E-07 + 7 -154.1264890451 0.000000 0.631E-08 + 8 -154.1264890619 0.000000 0.106E-08 + 9 -154.1264890643 0.000000 0.214E-09 + 10 -154.1264890649 0.000000 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.231106 GB ] [ VIRT MEM : 31.828548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18507.450282 s ] [ CPU TIME: 1273505.311968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.121372 GB ] [ VIRT MEM : 18.666424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18508.566379 s ] [ CPU TIME: 1273512.130657 s ] <<<<< .. + +* Energy of state 1 -154.1264890648582 +* S^2 of state 1 0.3503427967215638E-10 +* Saved determinants 11470147 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.994415 GB ] [ VIRT MEM : 15.505844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18637.393057 s ] [ CPU TIME: 1275038.421814 s ] <<<<< .. + +* Number of generators 11185492 + +.. >>>>> [ RES MEM : 7.994415 GB ] [ VIRT MEM : 15.505844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18637.418425 s ] [ CPU TIME: 1275040.243957 s ] <<<<< .. + +* Number of selectors 11185492 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1264890648582 + +.. >>>>> [ RES MEM : 8.924847 GB ] [ VIRT MEM : 16.131657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18644.417157 s ] [ CPU TIME: 1275396.997530 s ] <<<<< .. + +* Number of generators 11185492 + +.. >>>>> [ RES MEM : 8.924847 GB ] [ VIRT MEM : 16.131657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18644.441319 s ] [ CPU TIME: 1275397.021579 s ] <<<<< .. + +* Number of selectors 11185492 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12007761 +* Number of fragmented tasks 23518 +* Number of threads for PT2 72 +* Memory (Gb) 9.480516176074744 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1844504526 0.725E-03 0.3337514136 0.0109199644 715.8909 + 4 -154.1848155146 0.645E-03 0.3348025941 0.0110048867 829.1907 + 5 -154.1849960353 0.525E-03 0.3355187249 0.0110285640 977.0153 + 6 -154.1853753330 0.582E-03 0.3382840557 0.0110816392 1095.1224 + 7 -154.1844886713 0.106E-02 0.3320224630 0.0109542753 1194.4690 + 8 -154.1846601749 0.927E-03 0.3328187425 0.0109897371 1296.6018 + 9 -154.1846734858 0.815E-03 0.3326154448 0.0110004640 1433.4569 + 11 -154.1847187207 0.658E-03 0.3319456640 0.0110331007 1503.1423 + 12 -154.1846932968 0.586E-03 0.3321895442 0.0110132114 1585.3188 + 13 -154.1847331144 0.539E-03 0.3327276685 0.0110166773 1688.7910 + 14 -154.1850409021 0.589E-03 0.3349512120 0.0110570311 1803.1969 + 15 -154.1849738060 0.552E-03 0.3341263832 0.0110549301 1831.8580 + 16 -154.1849824322 0.516E-03 0.3340866499 0.0110601006 1851.7269 + 17 -154.1852898199 0.563E-03 0.3356356171 0.0111220323 1895.2270 + 18 -154.1853004869 0.531E-03 0.3359335412 0.0111212365 2008.8810 + 19 -154.1851951812 0.513E-03 0.3350298817 0.0111105830 2081.2829 + 20 -154.1853799682 0.521E-03 0.3365748055 0.0111266562 2194.2580 + 22 -154.1854283170 0.473E-03 0.3371617780 0.0111298364 2254.2957 + 23 -154.1855012909 0.458E-03 0.3374139073 0.0111496357 2290.4630 + 24 -154.1855631901 0.472E-03 0.3378587983 0.0111559527 2398.2335 + 25 -154.1855572595 0.453E-03 0.3379516432 0.0111550549 2402.4380 + 27 -154.1856973632 0.431E-03 0.3392077464 0.0111702825 2517.0428 + 28 -154.1858460885 0.441E-03 0.3398766526 0.0112041671 2632.4200 + 29 -154.1858430997 0.426E-03 0.3396600368 0.0112091547 2691.0436 + 30 -154.1859749084 0.432E-03 0.3403396341 0.0112350565 2775.0100 + 31 -154.1859339309 0.420E-03 0.3401607211 0.0112274407 2822.8901 + 32 -154.1860395064 0.383E-03 0.3406239044 0.0112523600 2900.1965 + 33 -154.1861245417 0.381E-03 0.3409141812 0.0112749956 2927.0204 + 34 -154.1860179650 0.384E-03 0.3402268806 0.0112572266 3014.0150 + 35 -154.1860634670 0.376E-03 0.3407085627 0.0112590660 3084.0411 + 36 -154.1859740955 0.370E-03 0.3401833641 0.0112424032 3105.0113 + 37 -154.1859524878 0.360E-03 0.3400431791 0.0112377137 3129.2769 + 39 -154.1859353555 0.342E-03 0.3400127281 0.0112328037 3164.5145 + 40 -154.1859393176 0.333E-03 0.3397625785 0.0112396060 3209.1269 + 41 -154.1858890412 0.329E-03 0.3395164014 0.0112290989 3291.3787 + 42 -154.1859232538 0.323E-03 0.3396938356 0.0112355219 3387.3347 + 43 -154.1858781102 0.313E-03 0.3393455453 0.0112302605 3504.9975 + 45 -154.1859139591 0.303E-03 0.3395396822 0.0112357159 3531.8779 + 47 -154.1859253286 0.297E-03 0.3394090615 0.0112440797 3617.5811 + 48 -154.1860362929 0.311E-03 0.3401173746 0.0112620510 3677.4040 + 49 -154.1860799002 0.308E-03 0.3404963137 0.0112653228 3679.3520 + 50 -154.1861056591 0.303E-03 0.3407034347 0.0112675825 3757.6110 + 51 -154.1860902893 0.297E-03 0.3404571214 0.0112685456 3813.7411 + 52 -154.1860449771 0.295E-03 0.3401611906 0.0112605271 3870.0120 + 54 -154.1860439652 0.285E-03 0.3402319924 0.0112587016 3946.1129 + 55 -154.1860545270 0.280E-03 0.3401623135 0.0112644425 3990.5260 + 58 -154.1860566030 0.281E-03 0.3402561254 0.0112601195 4055.3468 + 60 -154.1860521903 0.286E-03 0.3401892051 0.0112607630 4060.9930 + 61 -154.1860379085 0.281E-03 0.3401935225 0.0112556674 4101.9990 + 63 -154.1859751648 0.276E-03 0.3396702488 0.0112492185 4184.4609 + 67 -154.1859747276 0.260E-03 0.3395140995 0.0112531738 4230.6889 + 69 -154.1859353506 0.254E-03 0.3393869803 0.0112437031 4279.0329 + 71 -154.1859703898 0.248E-03 0.3396026904 0.0112496268 4394.5087 + 72 -154.1859861287 0.255E-03 0.3396201698 0.0112548145 4400.7916 + 74 -154.1860280013 0.250E-03 0.3398539592 0.0112618466 4474.4425 + 75 -154.1860443140 0.248E-03 0.3399792466 0.0112635613 4489.4989 + 77 -154.1860947036 0.246E-03 0.3402887197 0.0112719895 4580.2340 + 80 -154.1860308204 0.242E-03 0.3399505316 0.0112597122 4602.8239 + 81 -154.1860452477 0.239E-03 0.3400999501 0.0112600779 4615.5012 + 82 -154.1860624674 0.237E-03 0.3401157936 0.0112653050 4713.8550 + 86 -154.1861254778 0.234E-03 0.3406021726 0.0112734763 4775.3329 + 87 -154.1861402259 0.232E-03 0.3406564064 0.0112766671 4821.6897 + 90 -154.1862601587 0.241E-03 0.3416707757 0.0112893768 4875.7589 + 91 -154.1862611234 0.239E-03 0.3416947082 0.0112892923 4925.0039 + 93 -154.1862265285 0.226E-03 0.3414674253 0.0112829870 4959.2445 + 96 -154.1862401269 0.227E-03 0.3414739302 0.0112871678 5029.8920 + 97 -154.1862351312 0.224E-03 0.3413986950 0.0112871376 5062.2863 + 98 -154.1862120233 0.223E-03 0.3412454313 0.0112833222 5080.0279 + 103 -154.1862345871 0.222E-03 0.3414278315 0.0112851105 5185.2643 + 104 -154.1862620347 0.219E-03 0.3415747921 0.0112902155 5234.8941 + 105 -154.1862920507 0.219E-03 0.3417998134 0.0112944996 5294.8695 + 110 -154.1863221065 0.214E-03 0.3418967250 0.0113015268 5313.5769 + 111 -154.1863277850 0.212E-03 0.3418833157 0.0113039248 5362.3499 + 112 -154.1863386607 0.211E-03 0.3419518213 0.0113062511 5385.0454 + 113 -154.1863178753 0.210E-03 0.3418371491 0.0113023156 5394.0970 + 114 -154.1862870722 0.208E-03 0.3416808586 0.0112950946 5435.3737 + 115 -154.1863087316 0.208E-03 0.3418227828 0.0112984452 5467.2552 + 117 -154.1863051877 0.204E-03 0.3417144462 0.0113001706 5484.1519 + 118 -154.1863248244 0.203E-03 0.3418434629 0.0113031874 5493.3080 + 120 -154.1863294672 0.201E-03 0.3418301917 0.0113053314 5570.9388 + 123 -154.1863253031 0.199E-03 0.3418458750 0.0113028736 5661.0249 + 125 -154.1863608945 0.200E-03 0.3421606920 0.0113053563 5723.9910 + 127 -154.1863509687 0.197E-03 0.3420768428 0.0113037792 5744.0763 + 128 -154.1863532275 0.195E-03 0.3420695699 0.0113046502 5792.7805 + 131 -154.1863561762 0.192E-03 0.3420639225 0.0113055945 5848.9298 + 134 -154.1863537802 0.190E-03 0.3420672491 0.0113043957 5893.2424 + 136 -154.1863300825 0.182E-03 0.3418838869 0.0113015072 5971.7341 + 138 -154.1863184700 0.180E-03 0.3418133660 0.0112994818 5988.1304 + 139 -154.1863197260 0.179E-03 0.3418322993 0.0112994291 6010.5773 + 140 -154.1863313558 0.178E-03 0.3418894563 0.0113017167 6014.9799 + 141 -154.1863606573 0.179E-03 0.3420625835 0.0113071119 6053.7740 + 142 -154.1863755067 0.178E-03 0.3421927436 0.0113086022 6056.5911 + 143 -154.1863779602 0.177E-03 0.3422011941 0.0113091256 6087.4546 + 144 -154.1863867695 0.171E-03 0.3422529670 0.0113102528 6104.5740 + 146 -154.1863746530 0.169E-03 0.3421787127 0.0113083916 6159.9939 + 147 -154.1863619528 0.169E-03 0.3420860898 0.0113064087 6189.0301 + 149 -154.1863605531 0.166E-03 0.3421160532 0.0113049139 6210.0942 + 151 -154.1863715759 0.164E-03 0.3421813484 0.0113067118 6234.9236 + 152 -154.1863651064 0.164E-03 0.3421002025 0.0113068032 6295.8066 + 153 -154.1863673082 0.162E-03 0.3421299524 0.0113065517 6300.8279 + 154 -154.1864119084 0.160E-03 0.3424278678 0.0113139850 6328.6949 + 155 -154.1864083242 0.159E-03 0.3423860663 0.0113137801 6356.4587 + 156 -154.1863951577 0.159E-03 0.3423020704 0.0113115856 6361.4593 + 157 -154.1863836400 0.158E-03 0.3422052512 0.0113100609 6396.9044 + 158 -154.1863628968 0.159E-03 0.3420944411 0.0113059189 6401.5351 + 159 -154.1863479606 0.158E-03 0.3419725858 0.0113043121 6424.4278 + 160 -154.1863286361 0.155E-03 0.3418873206 0.0112994985 6437.2236 + 161 -154.1863416851 0.154E-03 0.3419802007 0.0113014101 6471.2709 + 162 -154.1863450840 0.154E-03 0.3420132777 0.0113015040 6492.0149 + 165 -154.1863623666 0.151E-03 0.3422224998 0.0113018714 6513.0921 + 168 -154.1863460974 0.149E-03 0.3421604255 0.0112977175 6588.3364 + 170 -154.1863229789 0.148E-03 0.3420424823 0.0112931275 6633.8940 + 172 -154.1863199570 0.147E-03 0.3420091219 0.0112931464 6707.7808 + 175 -154.1862886505 0.146E-03 0.3418515695 0.0112873465 6730.6690 + 176 -154.1862893787 0.145E-03 0.3418754463 0.0112867617 6736.2390 + 177 -154.1862973919 0.145E-03 0.3419626948 0.0112872740 6759.6411 + 181 -154.1862821919 0.143E-03 0.3418555072 0.0112852004 6802.1012 + 182 -154.1862690076 0.141E-03 0.3417016416 0.0112849316 6851.3101 + 185 -154.1863142195 0.142E-03 0.3419289580 0.0112936865 6882.8482 + 186 -154.1863136945 0.141E-03 0.3418859925 0.0112945995 6905.7135 + 189 -154.1863159262 0.139E-03 0.3418727756 0.0112956770 6910.5099 + 190 -154.1863062684 0.139E-03 0.3418049511 0.0112943068 6938.7147 + 191 -154.1863151196 0.138E-03 0.3418886546 0.0112953901 6975.1508 + 192 -154.1862959141 0.139E-03 0.3417591692 0.0112924975 6992.0080 + 193 -154.1862984794 0.138E-03 0.3417877169 0.0112927708 6993.5781 + 194 -154.1862939982 0.135E-03 0.3417523258 0.0112922738 7025.3589 + 196 -154.1862977294 0.134E-03 0.3417753471 0.0112930883 7095.9331 + 203 -154.1862634660 0.131E-03 0.3415949421 0.0112865745 7105.3363 + 206 -154.1862412810 0.129E-03 0.3414403584 0.0112830506 7106.9559 + 207 -154.1862393836 0.128E-03 0.3414317355 0.0112828378 7150.9972 + 214 -154.1862616972 0.127E-03 0.3414599181 0.0112891710 7176.9053 + 215 -154.1862723067 0.127E-03 0.3414941587 0.0112916862 7179.0270 + 216 -154.1862847140 0.127E-03 0.3415437926 0.0112944705 7223.7969 + 218 -154.1862748036 0.126E-03 0.3414809650 0.0112927171 7258.7440 + 220 -154.1862779493 0.125E-03 0.3414716480 0.0112939730 7269.0893 + 221 -154.1862852080 0.125E-03 0.3415223000 0.0112951145 7275.6728 + 223 -154.1863114074 0.124E-03 0.3417601808 0.0112974980 7277.6266 + 224 -154.1863026661 0.124E-03 0.3416988082 0.0112960695 7288.9530 + 226 -154.1862975975 0.123E-03 0.3416696398 0.0112951005 7325.8949 + 227 -154.1862905684 0.123E-03 0.3416423923 0.0112934665 7334.3844 + 228 -154.1862930231 0.122E-03 0.3416570934 0.0112939854 7350.8949 + 229 -154.1863034583 0.122E-03 0.3417239206 0.0112956868 7361.1241 + 230 -154.1863077220 0.122E-03 0.3417358461 0.0112967365 7383.5189 + 231 -154.1863057958 0.121E-03 0.3417196236 0.0112964684 7418.7450 + 232 -154.1863076447 0.121E-03 0.3417052301 0.0112973986 7440.2773 + 236 -154.1863034408 0.121E-03 0.3416804549 0.0112966975 7444.0725 + 237 -154.1863142108 0.120E-03 0.3417716564 0.0112977545 7448.0217 + 239 -154.1863039789 0.119E-03 0.3416572282 0.0112975748 7469.8651 + 240 -154.1862965509 0.119E-03 0.3416265830 0.0112959672 7501.7460 + 245 -154.1862817082 0.118E-03 0.3415614754 0.0112926471 7522.8463 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.889740 GB ] [ VIRT MEM : 19.217686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26203.252648 s ] [ CPU TIME: 1805698.532614 s ] <<<<< .. + +* Number of generators 11185492 + +.. >>>>> [ RES MEM : 11.889740 GB ] [ VIRT MEM : 19.217686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26203.275920 s ] [ CPU TIME: 1805698.555776 s ] <<<<< .. + +* Number of selectors 11185492 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 11470147 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12648906 +# PT2 -0.05979052 0.00011680 +# rPT2 -0.05912289 0.00011549 +# +# E+PT2 -154.18627959 0.00011680 +# E+rPT2 -154.18561195 0.00011549 +# ============ ============================= + + N_det = 11470147 + N_states = 1 + N_sop = 392530 + + * State 1 + < S^2 > = 3.503427967215638E-011 + E = -154.126489064858 + Variance = 0.341544935449350 + PT norm = 0.106265173213365 + PT2 = -5.979052233604128E-002 + rPT2 = -5.912288969508446E-002 + E+PT2 = -154.186279587194 +/- 1.167989120057208E-004 + E+rPT2 = -154.185611954553 +/- 1.154947125601130E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.094242889624 + Vee = 149.362318953613 + Vecp = 0.000000000000000E+000 + T = 154.155615264109 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0615 -154.20596489 + -0.0637 -154.20393291 + -0.0669 -154.20625319 + -0.0720 -154.20812727 + -0.0783 -154.21463911 + -0.0819 -154.23093335 + -0.0844 -154.24550357 + =========== =================== + +Wall time: 7:17:09 + diff --git a/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.natorb.out new file mode 100644 index 0000000..9a186aa --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 25/02/2021 23:14:31 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.166:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017948 s ] [ CPU TIME: 0.031134 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023669 s ] [ CPU TIME: 0.031602 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036903 s ] [ CPU TIME: 0.032297 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045555 s ] [ CPU TIME: 0.033314 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091945 s ] [ CPU TIME: 1.445822 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116452 s ] [ CPU TIME: 2.954669 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 11470147 +* Dimension of the psi arrays 11470147 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1083258 +* Number of unique alpha determinants 1083258 + Read psi_coef 11470147 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.419880 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.898265 s ] [ CPU TIME: 2425.615642 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 2.419949 GB ] [ VIRT MEM : 7.408749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.924973 s ] [ CPU TIME: 2427.506706 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9844307813 9.9844307813 + 6 1.9803911971 11.9648219784 + 7 1.9803373964 13.9451593748 + 8 1.9775981609 15.9227575357 + 9 1.9760585854 17.8988161212 + 10 1.9683870866 19.8672032078 + 11 1.9682728021 21.8354760099 + 12 1.9659345404 23.8014105503 + 13 1.9168635473 25.7182740976 + 14 1.0616405929 26.7799146904 + 15 0.9236846490 27.7035993394 + 16 0.0706926350 27.7742919744 + 17 0.0206392239 27.7949311983 + 18 0.0203272509 27.8152584492 + 19 0.0176669095 27.8329253587 + 20 0.0173225968 27.8502479555 + 21 0.0155818413 27.8658297968 + 22 0.0137771480 27.8796069448 + 23 0.0137695230 27.8933764678 + 24 0.0098780839 27.9032545516 + 25 0.0072998594 27.9105544110 + 26 0.0071488119 27.9177032230 + 27 0.0061338256 27.9238370486 + 28 0.0059224770 27.9297595256 + 29 0.0056400693 27.9353995948 + 30 0.0053788296 27.9407784244 + 31 0.0050448975 27.9458233219 + 32 0.0049722754 27.9507955973 + 33 0.0045545127 27.9553501100 + 34 0.0040493576 27.9593994676 + 35 0.0031766899 27.9625761575 + 36 0.0031645940 27.9657407514 + 37 0.0024846870 27.9682254384 + 38 0.0024650618 27.9706905001 + 39 0.0024528441 27.9731433442 + 40 0.0022908415 27.9754341858 + 41 0.0022522491 27.9776864349 + 42 0.0021543871 27.9798408220 + 43 0.0016322077 27.9814730297 + 44 0.0016119723 27.9830850020 + 45 0.0013835022 27.9844685043 + 46 0.0012544746 27.9857229789 + 47 0.0011982195 27.9869211984 + 48 0.0011875229 27.9881087213 + 49 0.0011866585 27.9892953798 + 50 0.0010658746 27.9903612544 + 51 0.0010022118 27.9913634662 + 52 0.0009363468 27.9922998130 + 53 0.0009357306 27.9932355436 + 54 0.0009199681 27.9941555117 + 55 0.0007580857 27.9949135974 + 56 0.0005492326 27.9954628301 + 57 0.0005276575 27.9959904876 + 58 0.0004524951 27.9964429827 + 59 0.0003712158 27.9968141986 + 60 0.0003711662 27.9971853648 + 61 0.0003247310 27.9975100957 + 62 0.0002908470 27.9978009427 + 63 0.0002830169 27.9980839597 + 64 0.0002661638 27.9983501235 + 65 0.0002414669 27.9985915905 + 66 0.0002361124 27.9988277028 + 67 0.0002127969 27.9990404997 + 68 0.0001679402 27.9992084399 + 69 0.0001242199 27.9993326597 + 70 0.0001147082 27.9994473680 + 71 0.0001119120 27.9995592800 + 72 0.0000835712 27.9996428512 + 73 0.0000785720 27.9997214231 + 74 0.0000638948 27.9997853180 + 75 0.0000620490 27.9998473670 + 76 0.0000603008 27.9999076678 + 77 0.0000327225 27.9999403903 + 78 0.0000301730 27.9999705633 + 79 0.0000182889 27.9999888522 + 80 0.0000111478 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.947282 s ] [ CPU TIME: 2429.084404 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.428528 GB ] [ VIRT MEM : 7.494877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.948219 s ] [ CPU TIME: 2429.150637 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:05 + diff --git a/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.nofci.out new file mode 100644 index 0000000..30ca837 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.nofci.out @@ -0,0 +1,5113 @@ +Date: 25/02/2021 23:16:36 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.166:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.009118 s ] [ CPU TIME: 2.323656 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010839 s ] [ CPU TIME: 2.417151 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023057 s ] [ CPU TIME: 3.076829 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024368 s ] [ CPU TIME: 3.148038 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035607 s ] [ CPU TIME: 3.746911 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049369 s ] [ CPU TIME: 4.553886 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052871 s ] [ CPU TIME: 4.756704 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063503 s ] [ CPU TIME: 5.418819 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066984 s ] [ CPU TIME: 5.648853 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067754 s ] [ CPU TIME: 5.701590 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121497 s ] [ CPU TIME: 8.158648 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136574 s ] [ CPU TIME: 9.155475 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139232 s ] [ CPU TIME: 9.333187 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141597 s ] [ CPU TIME: 9.490689 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 95.4580630000000 s + wall time : 1.65947294235229 s ( x 57.5231210848721 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072029 GB ] [ VIRT MEM : 5.166656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.832883 s ] [ CPU TIME: 107.776957 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 64.28571 % in 2.47548198699951 s 2.39497375488281 MB + Molecular integrals provided: + Size of MO map 57.5581665039062 MB + Number of MO integrals: 2992172 + cpu time : 249.634851000000 s + wall time : 3.70968103408813 s ( x 67.2928073077210 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733124 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.438663 s ] [ CPU TIME: 350.920019 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733124 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.439941 s ] [ CPU TIME: 351.008395 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733910 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.466048 s ] [ CPU TIME: 352.807127 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.733910 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.466731 s ] [ CPU TIME: 352.854768 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736931 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.484859 s ] [ CPU TIME: 354.106806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.540690 s ] [ CPU TIME: 357.907281 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.541331 s ] [ CPU TIME: 357.951925 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.913319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.542713 s ] [ CPU TIME: 358.038633 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.545234 s ] [ CPU TIME: 358.202249 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.545877 s ] [ CPU TIME: 358.246294 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.556091 s ] [ CPU TIME: 358.939680 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.556674 s ] [ CPU TIME: 358.979617 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.138638 GB ] [ VIRT MEM : 7.807701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.833361 s ] [ CPU TIME: 378.620983 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.138638 GB ] [ VIRT MEM : 7.807701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.849867 s ] [ CPU TIME: 379.685350 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.979866 s ] [ CPU TIME: 388.201370 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.981785 s ] [ CPU TIME: 388.337968 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.988034 s ] [ CPU TIME: 388.782426 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.020041 s ] [ CPU TIME: 391.049940 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.024983 s ] [ CPU TIME: 391.401990 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.025615 s ] [ CPU TIME: 391.447116 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.026204 s ] [ CPU TIME: 391.489467 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.027070 s ] [ CPU TIME: 391.550760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.027348 s ] [ CPU TIME: 391.570742 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.028065 s ] [ CPU TIME: 391.620955 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.880817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.044383 s ] [ CPU TIME: 392.776660 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.880817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.045012 s ] [ CPU TIME: 392.821390 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.147869 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.046036 s ] [ CPU TIME: 392.878762 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.046906 s ] [ CPU TIME: 392.940000 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.048762 s ] [ CPU TIME: 393.070342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.049299 s ] [ CPU TIME: 393.106185 s ] <<<<< .. + +* Energy of state 1 -153.5925629103184 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.202796 s ] [ CPU TIME: 403.966178 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.203545 s ] [ CPU TIME: 404.019502 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.205621 s ] [ CPU TIME: 404.166487 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.206012 s ] [ CPU TIME: 404.194660 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.206291 s ] [ CPU TIME: 404.214684 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5925629103184 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.150608 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.239289 s ] [ CPU TIME: 405.874897 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151096 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.507876 s ] [ CPU TIME: 418.848982 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.151924 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.513926 s ] [ CPU TIME: 419.269389 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.151958 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.737219 s ] [ CPU TIME: 434.940203 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2090835646901068E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.59256291 +# PT2 -0.79886578 0.00000000 +# rPT2 -0.33332778 0.00000000 +# +# E+PT2 -154.39142869 0.00000000 +# E+rPT2 -153.92589069 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.592562910318 + Variance = 1.63225187793496 + PT norm = 1.18179407706946 + PT2 = -0.798865779440720 + rPT2 = -0.333327783574750 + E+PT2 = -154.391428689759 +/- 0.000000000000000E+000 + E+rPT2 = -153.925890693893 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.151958 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.738115 s ] [ CPU TIME: 435.004605 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.996107122771 + Vee = 150.160575796512 + Vecp = 0.000000000000000E+000 + T = 153.793148808895 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.796040 s ] [ CPU TIME: 439.098097 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.798672 s ] [ CPU TIME: 439.275676 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.801127 s ] [ CPU TIME: 439.441788 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.152699 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.859941 s ] [ CPU TIME: 443.569814 s ] <<<<< .. + +* Energy of state 1 -153.6903119516481 +* S^2 of state 1 -0.1995384457565907E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.152874 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.003810 s ] [ CPU TIME: 453.613770 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.152874 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.004084 s ] [ CPU TIME: 453.633833 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6903119516481 + +.. >>>>> [ RES MEM : 1.156395 GB ] [ VIRT MEM : 7.901699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.010262 s ] [ CPU TIME: 454.070407 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.156395 GB ] [ VIRT MEM : 7.901699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.010547 s ] [ CPU TIME: 454.090901 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3578367456793785E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.2774541026 0.00 1.5081859626 0.2622885303 0.1813 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.159695 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.210546 s ] [ CPU TIME: 467.149228 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.159695 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.210831 s ] [ CPU TIME: 467.170559 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1635109086267272 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69031195 +# PT2 -0.58714215 0.00000000 +# rPT2 -0.46514100 0.00000000 +# +# E+PT2 -154.27745410 0.00000000 +# E+rPT2 -154.15545295 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = -1.995384457565907E-018 + E = -153.690311951648 + Variance = 1.50818596263606 + PT norm = 0.512141123416844 + PT2 = -0.587142150937756 + rPT2 = -0.465141001321381 + E+PT2 = -154.277454102586 +/- 0.000000000000000E+000 + E+rPT2 = -154.155452952969 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.079480915065 + Vee = 150.075992764911 + Vecp = 0.000000000000000E+000 + T = 153.863356591461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3333 -153.34537623 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.159714 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.252008 s ] [ CPU TIME: 470.063453 s ] <<<<< .. + +* Energy of state 1 -153.7102874513163 +* S^2 of state 1 0.8176384073135496E-17 +* Saved determinants 24 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 15 +* Number of unique alpha determinants 15 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.350070 s ] [ CPU TIME: 476.951147 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.350357 s ] [ CPU TIME: 476.972470 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7102874513163 + +.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.354804 s ] [ CPU TIME: 477.286736 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.355085 s ] [ CPU TIME: 477.307338 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 24 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3729993402957916E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 23 -154.2570221718 0.00 1.4560550474 0.2331097607 0.2857 +========== ================= =========== =============== =============== ================= + n_d = 24 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.160343 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.659547 s ] [ CPU TIME: 493.714274 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 1.160343 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.659826 s ] [ CPU TIME: 493.734379 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2000768411098642 + +Summary at N_det = 24 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71028745 +# PT2 -0.54673472 0.00000000 +# rPT2 -0.44337880 0.00000000 +# +# E+PT2 -154.25702217 0.00000000 +# E+rPT2 -154.15366625 0.00000000 +# ============ ============================= + + N_det = 24 + N_states = 1 + N_sop = 14 + + * State 1 + < S^2 > = 8.176384073135496E-018 + E = -153.710287451316 + Variance = 1.45605504736770 + PT norm = 0.482814416433893 + PT2 = -0.546734720445823 + rPT2 = -0.443378795516294 + E+PT2 = -154.257022171762 +/- 0.000000000000000E+000 + E+rPT2 = -154.153666246833 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.115895816700 + Vee = 150.047508317593 + Vecp = 0.000000000000000E+000 + T = 153.908280440746 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4651 -154.11726426 + -0.3333 -153.31335967 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.161816 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.766452 s ] [ CPU TIME: 500.780461 s ] <<<<< .. + +* Energy of state 1 -153.7234261665453 +* S^2 of state 1 -0.7558277385049930E-17 +* Saved determinants 52 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 29 +* Number of unique alpha determinants 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.039966 s ] [ CPU TIME: 519.892711 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.040210 s ] [ CPU TIME: 519.911841 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7234261665453 + +.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.044415 s ] [ CPU TIME: 520.211916 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.044662 s ] [ CPU TIME: 520.230071 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 52 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4033245295286179E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 51 -154.2479312555 0.00 1.4247137332 0.2181209692 0.2668 +========== ================= =========== =============== =============== ================= + n_d = 52 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.389032 s ] [ CPU TIME: 542.383701 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.389387 s ] [ CPU TIME: 542.408652 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2236417671394388 + +Summary at N_det = 52 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72342617 +# PT2 -0.52450509 0.00000000 +# rPT2 -0.43058539 0.00000000 +# +# E+PT2 -154.24793126 0.00000000 +# E+rPT2 -154.15401155 0.00000000 +# ============ ============================= + + N_det = 52 + N_states = 1 + N_sop = 22 + + * State 1 + < S^2 > = -7.558277385049930E-018 + E = -153.723426166545 + Variance = 1.42471373316825 + PT norm = 0.467034227064355 + PT2 = -0.524505088968408 + rPT2 = -0.430585387009239 + E+PT2 = -154.247931255514 +/- 0.000000000000000E+000 + E+rPT2 = -154.154011553555 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.123527533355 + Vee = 150.028282437585 + Vecp = 0.000000000000000E+000 + T = 153.921999322181 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4434 -154.16563348 + -0.4651 -154.13383639 + -0.3333 -153.30159902 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163139 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.483976 s ] [ CPU TIME: 548.984403 s ] <<<<< .. + +* Energy of state 1 -153.7400067133856 +* S^2 of state 1 -0.3673136783422962E-17 +* Saved determinants 105 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 51 +* Number of unique alpha determinants 51 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.637954 s ] [ CPU TIME: 559.825395 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.638239 s ] [ CPU TIME: 559.846462 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7400067133856 + +.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.642372 s ] [ CPU TIME: 560.138567 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.642671 s ] [ CPU TIME: 560.159994 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 105 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4607257805764675E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 102 -154.2390787336 0.00 1.3895471598 0.2010373511 0.4644 +========== ================= =========== =============== =============== ================= + n_d = 105 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.163639 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.126446 s ] [ CPU TIME: 593.284486 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.163639 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.126749 s ] [ CPU TIME: 593.306814 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2528398125089423 + +Summary at N_det = 105 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74000671 +# PT2 -0.49907202 0.00000000 +# rPT2 -0.41553414 0.00000000 +# +# E+PT2 -154.23907873 0.00000000 +# E+rPT2 -154.15554085 0.00000000 +# ============ ============================= + + N_det = 105 + N_states = 1 + N_sop = 35 + + * State 1 + < S^2 > = -3.673136783422962E-018 + E = -153.740006713386 + Variance = 1.38954715975521 + PT norm = 0.448371889236454 + PT2 = -0.499072020242860 + rPT2 = -0.415534137887923 + E+PT2 = -154.239078733628 +/- 0.000000000000000E+000 + E+rPT2 = -154.155540851273 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.129959333992 + Vee = 150.002087382981 + Vecp = 0.000000000000000E+000 + T = 153.938045630581 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4306 -154.19776163 + -0.4434 -154.18377378 + -0.4651 -154.15427867 + -0.3333 -153.31956307 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.181946 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.196567 s ] [ CPU TIME: 598.243285 s ] <<<<< .. + +* Energy of state 1 -153.7637719844930 +* S^2 of state 1 -0.4374321456870420E-17 +* Saved determinants 215 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 98 +* Number of unique alpha determinants 98 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.352482 s ] [ CPU TIME: 609.127498 s ] <<<<< .. + +* Number of generators 215 + +.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.352806 s ] [ CPU TIME: 609.151699 s ] <<<<< .. + +* Number of selectors 215 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7637719844930 + +.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357312 s ] [ CPU TIME: 609.470310 s ] <<<<< .. + +* Number of generators 215 + +.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.357608 s ] [ CPU TIME: 609.491631 s ] <<<<< .. + +* Number of selectors 215 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 215 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5798604525625706E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 209 -154.2275666690 0.00 1.3370232821 0.1781448926 0.7383 +========== ================= =========== =============== =============== ================= + n_d = 215 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.182072 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.195181 s ] [ CPU TIME: 665.727231 s ] <<<<< .. + +* Number of generators 215 + +.. >>>>> [ RES MEM : 1.182072 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.195480 s ] [ CPU TIME: 665.748568 s ] <<<<< .. + +* Number of selectors 215 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2945670588190269 + +Summary at N_det = 215 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76377198 +# PT2 -0.46379468 0.00000000 +# rPT2 -0.39366523 0.00000000 +# +# E+PT2 -154.22756667 0.00000000 +# E+rPT2 -154.15743722 0.00000000 +# ============ ============================= + + N_det = 215 + N_states = 1 + N_sop = 64 + + * State 1 + < S^2 > = -4.374321456870420E-018 + E = -153.763771984493 + Variance = 1.33702328208453 + PT norm = 0.422072141433878 + PT2 = -0.463794684547275 + rPT2 = -0.393665233767430 + E+PT2 = -154.227566669040 +/- 0.000000000000000E+000 + E+rPT2 = -154.157437218260 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.128596576281 + Vee = 149.961411559625 + Vecp = 0.000000000000000E+000 + T = 153.953593425118 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4155 -154.19157399 + -0.4306 -154.19382712 + -0.4434 -154.18858018 + -0.4651 -154.16960290 + -0.3333 -153.40761206 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.891630 s ] [ CPU TIME: 690.729011 s ] <<<<< .. + +* Energy of state 1 -153.7916738879288 +* S^2 of state 1 0.3999816273031889E-17 +* Saved determinants 436 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 193 +* Number of unique alpha determinants 193 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.295451 s ] [ CPU TIME: 717.916340 s ] <<<<< .. + +* Number of generators 436 + +.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.295760 s ] [ CPU TIME: 717.938051 s ] <<<<< .. + +* Number of selectors 436 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7916738879288 + +.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.300363 s ] [ CPU TIME: 718.254431 s ] <<<<< .. + +* Number of generators 436 + +.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.300660 s ] [ CPU TIME: 718.275217 s ] <<<<< .. + +* Number of selectors 436 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 436 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8192128390073777E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 316 -154.2146238851 0.332E-02 1.2681670307 0.1554553583 1.0090 + 429 -154.2165201838 0.00 1.2696224691 0.1564729813 1.3001 +========== ================= =========== =============== =============== ================= + n_d = 436 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.619353 s ] [ CPU TIME: 808.583051 s ] <<<<< .. + +* Number of generators 436 + +.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.619657 s ] [ CPU TIME: 808.605751 s ] <<<<< .. + +* Number of selectors 436 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3435808194847652 + +Summary at N_det = 436 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79167389 +# PT2 -0.42484630 0.00000000 +# rPT2 -0.36736379 0.00000000 +# +# E+PT2 -154.21652018 0.00000000 +# E+rPT2 -154.15903768 0.00000000 +# ============ ============================= + + N_det = 436 + N_states = 1 + N_sop = 119 + + * State 1 + < S^2 > = 3.999816273031889E-018 + E = -153.791673887929 + Variance = 1.26962246912350 + PT norm = 0.395566658460603 + PT2 = -0.424846295905298 + rPT2 = -0.367363788674927 + E+PT2 = -154.216520183834 +/- 0.000000000000000E+000 + E+rPT2 = -154.159037676604 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.112381125248 + Vee = 149.904159550280 + Vecp = 0.000000000000000E+000 + T = 153.966728079995 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3937 -154.18139198 + -0.4155 -154.18565481 + -0.4306 -154.18834447 + -0.4434 -154.18673538 + -0.4651 -154.17599002 + -0.3333 -153.58143479 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.731056 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.143089 s ] [ CPU TIME: 846.032105 s ] <<<<< .. + +* Energy of state 1 -153.8351940702005 +* S^2 of state 1 -0.2076360267709500E-17 +* Saved determinants 874 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 321 +* Number of unique alpha determinants 321 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.449651 s ] [ CPU TIME: 866.856127 s ] <<<<< .. + +* Number of generators 870 + +.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.449942 s ] [ CPU TIME: 866.877921 s ] <<<<< .. + +* Number of selectors 870 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8351940702005 + +.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.454870 s ] [ CPU TIME: 867.226379 s ] <<<<< .. + +* Number of generators 870 + +.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.455155 s ] [ CPU TIME: 867.247150 s ] <<<<< .. + +* Number of selectors 870 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 870 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1293574608862400E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 299 -154.1891856629 0.521E-02 1.1261827392 0.1224640519 1.0023 + 775 -154.1950885943 0.346E-02 1.1400712806 0.1248754708 2.0043 + 856 -154.1963787087 0.00 1.1426681205 0.1255026610 2.1476 +========== ================= =========== =============== =============== ================= + n_d = 874 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.621070 s ] [ CPU TIME: 1013.997256 s ] <<<<< .. + +* Number of generators 870 + +.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.621351 s ] [ CPU TIME: 1014.017964 s ] <<<<< .. + +* Number of selectors 870 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4235648451655603 + +Summary at N_det = 874 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83519407 +# PT2 -0.36118464 0.00000000 +# rPT2 -0.32090963 0.00000000 +# +# E+PT2 -154.19637871 0.00000000 +# E+rPT2 -154.15610370 0.00000000 +# ============ ============================= + + N_det = 874 + N_states = 1 + N_sop = 223 + + * State 1 + < S^2 > = -2.076360267709500E-018 + E = -153.835194070201 + Variance = 1.14266812049323 + PT norm = 0.354263547432845 + PT2 = -0.361184638462888 + rPT2 = -0.320909626396829 + E+PT2 = -154.196378708663 +/- 0.000000000000000E+000 + E+rPT2 = -154.156103696597 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.143004675482 + Vee = 149.853479744791 + Vecp = 0.000000000000000E+000 + T = 154.004511253446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3674 -154.13583549 + -0.3937 -154.14905727 + -0.4155 -154.15838375 + -0.4306 -154.16432803 + -0.4434 -154.16698175 + -0.4651 -154.16477926 + -0.3333 -153.83191608 + =========== =================== + +* Number of unique alpha determinants 512 +* Number of unique beta determinants 512 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.764286 s ] [ CPU TIME: 1023.958228 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.765138 s ] [ CPU TIME: 1024.018100 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.765803 s ] [ CPU TIME: 1024.064223 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.766081 s ] [ CPU TIME: 1024.084050 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1753 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3961939364671707E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8352951196 0.000070 0.231E-01 + 2 -153.8837988131 0.000016 0.833E-02 + 3 -153.8862200140 0.000037 0.927E-03 + 4 -153.8874482352 0.000025 0.205E-03 + 5 -153.8877242837 0.000003 0.111E-04 + 6 -153.8877398626 0.000000 0.596E-06 + 7 -153.8877407200 0.000000 0.305E-07 + 8 -153.8877407631 0.000000 0.741E-09 + 9 -153.8877407644 0.000000 0.234E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.302956 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.000926 s ] [ CPU TIME: 1040.486077 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.302956 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.001227 s ] [ CPU TIME: 1040.508061 s ] <<<<< .. + +* Energy of state 1 -153.8877407643717 +* S^2 of state 1 0.3334665836330360E-10 +* Saved determinants 1753 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.170002 s ] [ CPU TIME: 1051.092841 s ] <<<<< .. + +* Number of generators 1749 + +.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.170295 s ] [ CPU TIME: 1051.113995 s ] <<<<< .. + +* Number of selectors 1749 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8877407643717 + +.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.181100 s ] [ CPU TIME: 1051.867803 s ] <<<<< .. + +* Number of generators 1749 + +.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.181387 s ] [ CPU TIME: 1051.888568 s ] <<<<< .. + +* Number of selectors 1749 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 1749 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2245747756212950E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1781429676 0.370E-03 0.9967817982 0.0921082497 1.4826 +========== ================= =========== =============== =============== ================= + n_d = 1753 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.302807 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.868730 s ] [ CPU TIME: 1168.758036 s ] <<<<< .. + +* Number of generators 1749 + +.. >>>>> [ RES MEM : 1.302807 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.869108 s ] [ CPU TIME: 1168.786278 s ] <<<<< .. + +* Number of selectors 1749 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5200385730238067 + +Summary at N_det = 1753 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88774076 +# PT2 -0.29065658 0.00024071 +# rPT2 -0.26612925 0.00022040 +# +# E+PT2 -154.17839734 0.00024071 +# E+rPT2 -154.15387002 0.00022040 +# ============ ============================= + + N_det = 1753 + N_states = 1 + N_sop = 414 + + * State 1 + < S^2 > = 3.334665836330360E-011 + E = -153.887740764372 + Variance = 0.997969464144513 + PT norm = 0.303583917361880 + PT2 = -0.290656577145141 + rPT2 = -0.266129254773933 + E+PT2 = -154.178397341517 +/- 2.407106220068819E-004 + E+rPT2 = -154.153870019146 +/- 2.203980349595618E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.197633975651 + Vee = 149.803928822434 + Vecp = 0.000000000000000E+000 + T = 154.056144781801 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3209 -154.14301856 + -0.3674 -154.14019426 + -0.3937 -154.14505238 + -0.4155 -154.15011307 + -0.4306 -154.15410026 + -0.4434 -154.15650431 + -0.4651 -154.15651877 + =========== =================== + +* Number of unique alpha determinants 895 +* Number of unique beta determinants 895 + +.. >>>>> [ RES MEM : 1.303761 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.003034 s ] [ CPU TIME: 1178.342233 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3510 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7423520088195801E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8878097880 0.000045 0.208E-01 + 2 -153.9403918634 0.000014 0.350E-02 + 3 -153.9417025998 0.000004 0.373E-03 + 4 -153.9421388374 0.000001 0.842E-04 + 5 -153.9422386467 0.000001 0.637E-05 + 6 -153.9422467495 0.000000 0.191E-06 + 7 -153.9422470787 0.000000 0.795E-08 + 8 -153.9422470926 0.000000 0.276E-09 + 9 -153.9422470931 -0.000000 0.835E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.302708 GB ] [ VIRT MEM : 8.313633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.080882 s ] [ CPU TIME: 1183.869640 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.081351 s ] [ CPU TIME: 1183.904090 s ] <<<<< .. + +* Energy of state 1 -153.9422470930586 +* S^2 of state 1 -0.1528006406399322E-10 +* Saved determinants 3510 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.269419 s ] [ CPU TIME: 1194.610283 s ] <<<<< .. + +* Number of generators 3505 + +.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.269726 s ] [ CPU TIME: 1194.632586 s ] <<<<< .. + +* Number of selectors 3505 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9422470930586 + +.. >>>>> [ RES MEM : 1.302948 GB ] [ VIRT MEM : 8.313068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.278958 s ] [ CPU TIME: 1195.284383 s ] <<<<< .. + +* Number of generators 3505 + +.. >>>>> [ RES MEM : 1.302948 GB ] [ VIRT MEM : 8.313068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.279245 s ] [ CPU TIME: 1195.305413 s ] <<<<< .. + +* Number of selectors 3505 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 3505 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4148698356002569E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1700682434 0.783E-03 0.8489965438 0.0662355587 2.8614 + 33 -154.1698606731 0.714E-04 0.8479463622 0.0662005368 3.8666 +========== ================= =========== =============== =============== ================= + n_d = 3510 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.322750 GB ] [ VIRT MEM : 8.331112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.395338 s ] [ CPU TIME: 1478.565828 s ] <<<<< .. + +* Number of generators 3505 + +.. >>>>> [ RES MEM : 1.322750 GB ] [ VIRT MEM : 8.331112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.395648 s ] [ CPU TIME: 1478.588223 s ] <<<<< .. + +* Number of selectors 3505 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6162122059466137 + +Summary at N_det = 3510 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.94224709 +# PT2 -0.22767624 0.00008249 +# rPT2 -0.21353773 0.00007737 +# +# E+PT2 -154.16992333 0.00008249 +# E+rPT2 -154.15578482 0.00007737 +# ============ ============================= + + N_det = 3510 + N_states = 1 + N_sop = 774 + + * State 1 + < S^2 > = -1.528006406399322E-011 + E = -153.942247093059 + Variance = 0.848323750171601 + PT norm = 0.257314681585417 + PT2 = -0.227676241058884 + rPT2 = -0.213537727598464 + E+PT2 = -154.169923334117 +/- 8.249272734268842E-005 + E+rPT2 = -154.155784820657 +/- 7.736999459509465E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.199046734095 + Vee = 149.721140900146 + Vecp = 0.000000000000000E+000 + T = 154.085839133846 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2661 -154.16355950 + -0.3209 -154.15439038 + -0.3674 -154.14954724 + -0.3937 -154.15059908 + -0.4155 -154.15276446 + -0.4306 -154.15483991 + -0.4434 -154.15621345 + =========== =================== + +* Number of unique alpha determinants 1542 +* Number of unique beta determinants 1542 + +.. >>>>> [ RES MEM : 1.322380 GB ] [ VIRT MEM : 8.330101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.477175 s ] [ CPU TIME: 1484.275722 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7025 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1399646326899529E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9422983937 0.000029 0.178E-01 + 2 -153.9937351558 0.000005 0.210E-02 + 3 -153.9948883544 0.000001 0.241E-03 + 4 -153.9951602411 0.000002 0.220E-04 + 5 -153.9951996543 0.000000 0.283E-05 + 6 -153.9952031617 0.000000 0.167E-06 + 7 -153.9952034247 0.000000 0.861E-08 + 8 -153.9952034396 0.000000 0.371E-09 + 9 -153.9952034402 0.000000 0.164E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.323807 GB ] [ VIRT MEM : 8.330856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.587191 s ] [ CPU TIME: 1492.066087 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.320652 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.587972 s ] [ CPU TIME: 1492.122149 s ] <<<<< .. + +* Energy of state 1 -153.9952034402280 +* S^2 of state 1 0.1396704528390106E-10 +* Saved determinants 7025 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.321926 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.805306 s ] [ CPU TIME: 1502.159211 s ] <<<<< .. + +* Number of generators 7020 + +.. >>>>> [ RES MEM : 1.321926 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.805632 s ] [ CPU TIME: 1502.182640 s ] <<<<< .. + +* Number of selectors 7020 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9952034402280 + +.. >>>>> [ RES MEM : 1.319851 GB ] [ VIRT MEM : 8.325348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.814453 s ] [ CPU TIME: 1502.806184 s ] <<<<< .. + +* Number of generators 7020 + +.. >>>>> [ RES MEM : 1.319851 GB ] [ VIRT MEM : 8.325348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.814761 s ] [ CPU TIME: 1502.828238 s ] <<<<< .. + +* Number of selectors 7020 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 7020 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7955631390213966E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1669686755 0.830E-03 0.6959789461 0.0459042549 5.7940 + 45 -154.1662392843 0.714E-04 0.6915209763 0.0457773967 6.8284 +========== ================= =========== =============== =============== ================= + n_d = 7025 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.339161 GB ] [ VIRT MEM : 8.334869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.042327 s ] [ CPU TIME: 2002.029590 s ] <<<<< .. + +* Number of generators 7020 + +.. >>>>> [ RES MEM : 1.339161 GB ] [ VIRT MEM : 8.334869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.042637 s ] [ CPU TIME: 2002.052202 s ] <<<<< .. + +* Number of selectors 7020 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7075758652334421 + +Summary at N_det = 7025 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.99520344 +# PT2 -0.17106945 0.00007185 +# rPT2 -0.16358040 0.00006871 +# +# E+PT2 -154.16627289 0.00007185 +# E+rPT2 -154.15878384 0.00006871 +# ============ ============================= + + N_det = 7025 + N_states = 1 + N_sop = 1495 + + * State 1 + < S^2 > = 1.396704528390106E-011 + E = -153.995203440228 + Variance = 0.691748070012665 + PT norm = 0.213967432793791 + PT2 = -0.171069451048039 + rPT2 = -0.163580402854107 + E+PT2 = -154.166272891276 +/- 7.185049101561048E-005 + E+rPT2 = -154.158783843082 +/- 6.870503291846354E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.179767005996 + Vee = 149.624298953991 + Vecp = 0.000000000000000E+000 + T = 154.110445004733 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2135 -154.16860385 + -0.2661 -154.16639870 + -0.3209 -154.16059871 + -0.3674 -154.15633049 + -0.3937 -154.15601090 + -0.4155 -154.15680477 + -0.4306 -154.15781802 + =========== =================== + +* Number of unique alpha determinants 2779 +* Number of unique beta determinants 2779 + +.. >>>>> [ RES MEM : 1.321117 GB ] [ VIRT MEM : 8.316372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.208044 s ] [ CPU TIME: 2013.590359 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14053 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2697131037712097E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9952092867 0.000003 0.131E-01 + 2 -154.0377840751 0.000002 0.559E-03 + 3 -154.0386022631 0.000000 0.121E-03 + 4 -154.0386885078 0.000000 0.449E-05 + 5 -154.0386961603 0.000000 0.283E-06 + 6 -154.0386966373 0.000000 0.203E-07 + 7 -154.0386966747 0.000000 0.136E-08 + 8 -154.0386966775 0.000000 0.876E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 8.336010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.462891 s ] [ CPU TIME: 2031.792190 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.332287 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.464078 s ] [ CPU TIME: 2031.878142 s ] <<<<< .. + +* Energy of state 1 -154.0386966775264 +* S^2 of state 1 0.1142489002048415E-10 +* Saved determinants 14053 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.335018 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.870314 s ] [ CPU TIME: 2051.568184 s ] <<<<< .. + +* Number of generators 14007 + +.. >>>>> [ RES MEM : 1.335018 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.870652 s ] [ CPU TIME: 2051.592698 s ] <<<<< .. + +* Number of selectors 14007 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0386966775264 + +.. >>>>> [ RES MEM : 1.329475 GB ] [ VIRT MEM : 8.320282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.881714 s ] [ CPU TIME: 2052.375736 s ] <<<<< .. + +* Number of generators 14007 + +.. >>>>> [ RES MEM : 1.329475 GB ] [ VIRT MEM : 8.320282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.882027 s ] [ CPU TIME: 2052.398607 s ] <<<<< .. + +* Number of selectors 14007 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* Number of tasks 14312 +* Number of fragmented tasks 305 +* Number of threads for PT2 72 +* Memory (Gb) 0.1557084727659822 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1665940548 0.140E-02 0.5554605212 0.0319352909 5.5285 + 23 -154.1668697527 0.254E-03 0.5557463539 0.0320328760 6.5871 +========== ================= =========== =============== =============== ================= + n_d = 14053 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.430252 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.386424 s ] [ CPU TIME: 2579.394279 s ] <<<<< .. + +* Number of generators 14007 + +.. >>>>> [ RES MEM : 1.430252 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.386775 s ] [ CPU TIME: 2579.419921 s ] <<<<< .. + +* Number of selectors 14007 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7797587528282715 + +Summary at N_det = 14053 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.03869668 +# PT2 -0.12805263 0.00019005 +# rPT2 -0.12408140 0.00018416 +# +# E+PT2 -154.16674931 0.00019005 +# E+rPT2 -154.16277808 0.00018416 +# ============ ============================= + + N_det = 14053 + N_states = 1 + N_sop = 2893 + + * State 1 + < S^2 > = 1.142489002048415E-011 + E = -154.038696677526 + Variance = 0.555229523588578 + PT norm = 0.178899476644829 + PT2 = -0.128052628039859 + rPT2 = -0.124081400010443 + E+PT2 = -154.166749305566 +/- 1.900503874965227E-004 + E+rPT2 = -154.162778077537 +/- 1.841564559358785E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.199398100977 + Vee = 149.574086368693 + Vecp = 0.000000000000000E+000 + T = 154.136795447713 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1636 -154.17532549 + -0.2135 -154.17204469 + -0.2661 -154.16961789 + -0.3209 -154.16518391 + -0.3674 -154.16152891 + -0.3937 -154.16069627 + -0.4155 -154.16083319 + =========== =================== + +* Number of unique alpha determinants 5399 +* Number of unique beta determinants 5399 + +.. >>>>> [ RES MEM : 1.430653 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.531778 s ] [ CPU TIME: 2589.589353 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 28107 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5334965884685516E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0387017057 0.000003 0.809E-02 + 2 -154.0655775036 0.000001 0.968E-03 + 3 -154.0664737702 0.000001 0.111E-03 + 4 -154.0667246103 0.000001 0.583E-04 + 5 -154.0668302257 0.000000 0.614E-05 + 6 -154.0668419445 0.000000 0.335E-06 + 7 -154.0668426341 0.000000 0.223E-07 + 8 -154.0668426853 0.000000 0.248E-08 + 9 -154.0668426910 0.000000 0.304E-09 + 10 -154.0668426918 0.000000 0.354E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.467197 GB ] [ VIRT MEM : 8.440632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.205062 s ] [ CPU TIME: 2637.938899 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.440784 GB ] [ VIRT MEM : 8.408943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.209100 s ] [ CPU TIME: 2638.229532 s ] <<<<< .. + +* Energy of state 1 -154.0668426917702 +* S^2 of state 1 0.1088126753143397E-10 +* Saved determinants 28107 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.447334 GB ] [ VIRT MEM : 8.411572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.812594 s ] [ CPU TIME: 2666.257880 s ] <<<<< .. + +* Number of generators 27990 + +.. >>>>> [ RES MEM : 1.447334 GB ] [ VIRT MEM : 8.411572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.812957 s ] [ CPU TIME: 2666.285029 s ] <<<<< .. + +* Number of selectors 27990 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0668426917702 + +.. >>>>> [ RES MEM : 1.449478 GB ] [ VIRT MEM : 8.413254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.827098 s ] [ CPU TIME: 2667.299216 s ] <<<<< .. + +* Number of generators 27990 + +.. >>>>> [ RES MEM : 1.449478 GB ] [ VIRT MEM : 8.413254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.827451 s ] [ CPU TIME: 2667.325332 s ] <<<<< .. + +* Number of selectors 27990 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 28676 +* Number of fragmented tasks 343 +* Number of threads for PT2 72 +* Memory (Gb) 0.3079541448503733 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1717329497 0.384E-03 0.4804331310 0.0247711141 6.2576 + 14 -154.1711368292 0.335E-03 0.4759608005 0.0246971108 7.9387 + 19 -154.1713722082 0.261E-03 0.4772495387 0.0247371570 8.9523 + 24 -154.1712771462 0.238E-03 0.4768813512 0.0247103938 9.9553 + 29 -154.1713810949 0.232E-03 0.4772367659 0.0247376945 11.0298 + 33 -154.1714195509 0.210E-03 0.4773119840 0.0247493975 12.0581 + 40 -154.1713461927 0.175E-03 0.4769979674 0.0247331604 13.2501 + 42 -154.1712937519 0.173E-03 0.4765801711 0.0247278959 14.2972 +========== ================= =========== =============== =============== ================= + n_d = 28107 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.728153 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.403273 s ] [ CPU TIME: 3698.531285 s ] <<<<< .. + +* Number of generators 27990 + +.. >>>>> [ RES MEM : 1.728153 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.403648 s ] [ CPU TIME: 3698.558529 s ] <<<<< .. + +* Number of selectors 27990 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8210497611493917 + +Summary at N_det = 28107 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06684269 +# PT2 -0.10440123 0.00015163 +# rPT2 -0.10188281 0.00014798 +# +# E+PT2 -154.17124393 0.00015163 +# E+rPT2 -154.16872550 0.00014798 +# ============ ============================= + + N_det = 28107 + N_states = 1 + N_sop = 5349 + + * State 1 + < S^2 > = 1.088126753143397E-011 + E = -154.066842691770 + Variance = 0.476329838470310 + PT norm = 0.157222194791161 + PT2 = -0.104401234074128 + rPT2 = -0.101882811348572 + E+PT2 = -154.171243925844 +/- 1.516349928998317E-004 + E+rPT2 = -154.168725503119 +/- 1.479771720369357E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.216449456312 + Vee = 149.541648042645 + Vecp = 0.000000000000000E+000 + T = 154.158139114852 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1241 -154.19602185 + -0.1636 -154.18344349 + -0.2135 -154.17785581 + -0.2661 -154.17446555 + -0.3209 -154.17019289 + -0.3674 -154.16669480 + -0.3937 -154.16554664 + =========== =================== + +* Number of unique alpha determinants 10575 +* Number of unique beta determinants 10575 + +.. >>>>> [ RES MEM : 1.731426 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.630681 s ] [ CPU TIME: 3714.575434 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 56232 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1059398353099823 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0668428710 0.000000 0.506E-02 + 2 -154.0834374175 0.000001 0.194E-02 + 3 -154.0845753198 0.000001 0.347E-03 + 4 -154.0856464371 0.000002 0.521E-03 + 5 -154.0866335984 0.000001 0.752E-04 + 6 -154.0868115009 0.000000 0.952E-05 + 7 -154.0868331033 0.000000 0.102E-05 + 8 -154.0868353560 0.000000 0.108E-06 + 9 -154.0868356043 0.000000 0.120E-07 + 10 -154.0868356330 0.000000 0.123E-08 + 11 -154.0868356360 0.000000 0.120E-09 + 12 -154.0868356363 0.000000 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.793312 GB ] [ VIRT MEM : 8.720974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.779259 s ] [ CPU TIME: 3866.743034 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.735664 GB ] [ VIRT MEM : 8.657486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.786802 s ] [ CPU TIME: 3867.277945 s ] <<<<< .. + +* Energy of state 1 -154.0868356362894 +* S^2 of state 1 0.3043805658018403E-10 +* Saved determinants 56232 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.738949 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.944448 s ] [ CPU TIME: 3914.164152 s ] <<<<< .. + +* Number of generators 55871 + +.. >>>>> [ RES MEM : 1.738949 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.944889 s ] [ CPU TIME: 3914.195981 s ] <<<<< .. + +* Number of selectors 55871 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.0868356362894 + +.. >>>>> [ RES MEM : 1.740200 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.969869 s ] [ CPU TIME: 3915.973959 s ] <<<<< .. + +* Number of generators 55871 + +.. >>>>> [ RES MEM : 1.740200 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.970268 s ] [ CPU TIME: 3916.003364 s ] <<<<< .. + +* Number of selectors 55871 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 62077 +* Number of fragmented tasks 4658 +* Number of threads for PT2 72 +* Memory (Gb) 0.6126635602489113 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1797932726 0.178E-02 0.4375747230 0.0212127886 4.8494 + 4 -154.1794374816 0.122E-02 0.4354414865 0.0211593668 6.2749 + 6 -154.1793969735 0.819E-03 0.4365488081 0.0211049182 7.3481 + 8 -154.1797833548 0.621E-03 0.4381674476 0.0211999564 8.3949 + 10 -154.1802488093 0.514E-03 0.4401429409 0.0213058259 9.4592 + 14 -154.1807930076 0.446E-03 0.4425112838 0.0214306476 10.7799 + 18 -154.1808757373 0.413E-03 0.4431118908 0.0214380659 11.9029 + 20 -154.1807982794 0.388E-03 0.4431114700 0.0214099013 12.9683 + 24 -154.1806043794 0.343E-03 0.4426224371 0.0213538762 13.9689 + 27 -154.1806947125 0.317E-03 0.4431101566 0.0213739687 15.2969 + 30 -154.1807287584 0.296E-03 0.4435354736 0.0213678364 16.7570 + 34 -154.1806143875 0.265E-03 0.4429170545 0.0213444612 18.4062 + 41 -154.1805383268 0.229E-03 0.4421974672 0.0213411859 19.5651 + 43 -154.1805646617 0.202E-03 0.4422918923 0.0213473033 21.1449 + 51 -154.1806707625 0.176E-03 0.4428090655 0.0213677951 22.1615 + 60 -154.1806552562 0.175E-03 0.4427024301 0.0213656952 23.3506 +========== ================= =========== =============== =============== ================= + n_d = 56232 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.210072 GB ] [ VIRT MEM : 9.051395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.266368 s ] [ CPU TIME: 5637.541351 s ] <<<<< .. + +* Number of generators 55871 + +.. >>>>> [ RES MEM : 2.210072 GB ] [ VIRT MEM : 9.051395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.266792 s ] [ CPU TIME: 5637.571701 s ] <<<<< .. + +* Number of selectors 55871 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8414240564000990 + +Summary at N_det = 56232 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08683564 +# PT2 -0.09382782 0.00016623 +# rPT2 -0.09186477 0.00016275 +# +# E+PT2 -154.18066345 0.00016623 +# E+rPT2 -154.17870041 0.00016275 +# ============ ============================= + + N_det = 56232 + N_states = 1 + N_sop = 9380 + + * State 1 + < S^2 > = 3.043805658018403E-011 + E = -154.086835636289 + Variance = 0.442734197261754 + PT norm = 0.146180842479505 + PT2 = -9.382781524903398E-002 + rPT2 = -9.186477175838027E-002 + E+PT2 = -154.180663451538 +/- 1.662286106761022E-004 + E+rPT2 = -154.178700408048 +/- 1.627508147657739E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.232070523984 + Vee = 149.521947901696 + Vecp = 0.000000000000000E+000 + T = 154.173467378954 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1019 -154.27016964 + -0.1241 -154.21845326 + -0.1636 -154.19643450 + -0.2135 -154.18710168 + -0.2661 -154.18199181 + -0.3209 -154.17708784 + -0.3674 -154.17329087 + =========== =================== + +* Number of unique beta determinants 20070 +* Number of unique alpha determinants 20070 + +.. >>>>> [ RES MEM : 2.190388 GB ] [ VIRT MEM : 9.027275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.794137 s ] [ CPU TIME: 5675.015249 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 112465 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2085659317672253 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0868359349 0.000000 0.433E-02 + 2 -154.1015506378 0.000001 0.194E-02 + 3 -154.1027491885 0.000002 0.408E-03 + 4 -154.1044148348 0.000004 0.829E-03 + 5 -154.1066139259 0.000002 0.202E-03 + 6 -154.1070968932 0.000002 0.285E-04 + 7 -154.1071701314 0.000001 0.396E-05 + 8 -154.1071795213 0.000000 0.395E-06 + 9 -154.1071804987 0.000000 0.481E-07 + 10 -154.1071806087 0.000000 0.604E-08 + 11 -154.1071806221 0.000000 0.579E-09 + 12 -154.1071806235 0.000000 0.611E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.187222 GB ] [ VIRT MEM : 9.036751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.420718 s ] [ CPU TIME: 6073.258967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.122086 GB ] [ VIRT MEM : 8.961060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.430087 s ] [ CPU TIME: 6073.933588 s ] <<<<< .. + +* Energy of state 1 -154.1071806234623 +* S^2 of state 1 0.3107797437536959E-10 +* Saved determinants 112465 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.075493 GB ] [ VIRT MEM : 8.910763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.994969 s ] [ CPU TIME: 6127.903144 s ] <<<<< .. + +* Number of generators 111130 + +.. >>>>> [ RES MEM : 2.075493 GB ] [ VIRT MEM : 8.910763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.995561 s ] [ CPU TIME: 6127.945689 s ] <<<<< .. + +* Number of selectors 111130 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.1071806234623 + +.. >>>>> [ RES MEM : 2.066116 GB ] [ VIRT MEM : 8.900230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.067969 s ] [ CPU TIME: 6133.073412 s ] <<<<< .. + +* Number of generators 111130 + +.. >>>>> [ RES MEM : 2.066116 GB ] [ VIRT MEM : 8.900230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.068538 s ] [ CPU TIME: 6133.113558 s ] <<<<< .. + +* Number of selectors 111130 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 126995 +* Number of fragmented tasks 6038 +* Number of threads for PT2 72 +* Memory (Gb) 1.221885111555457 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1900833685 0.627E-03 0.4057110760 0.0180872804 7.3368 + 5 -154.1901531910 0.510E-03 0.4066545224 0.0180925544 10.3468 + 7 -154.1899464460 0.531E-03 0.4050851157 0.0180757970 12.2558 + 9 -154.1894541510 0.538E-03 0.4022543516 0.0179876379 13.5171 + 12 -154.1893283242 0.459E-03 0.4018180980 0.0179587103 14.8519 + 14 -154.1894815090 0.418E-03 0.4026510657 0.0179825611 15.8718 + 17 -154.1893948374 0.323E-03 0.4022723230 0.0179599459 17.2578 + 19 -154.1895657054 0.319E-03 0.4034108376 0.0179836483 18.3191 + 24 -154.1898482394 0.288E-03 0.4049140146 0.0180426985 20.1371 + 27 -154.1897872530 0.262E-03 0.4045906851 0.0180324957 21.7858 + 29 -154.1897468163 0.245E-03 0.4043699798 0.0180222652 23.1089 + 32 -154.1897662741 0.237E-03 0.4041727503 0.0180372752 24.4688 + 34 -154.1897447747 0.218E-03 0.4041428697 0.0180295733 25.8708 + 35 -154.1897149551 0.213E-03 0.4039112697 0.0180258015 27.0998 + 42 -154.1897395606 0.191E-03 0.4044371159 0.0180152211 28.3588 + 43 -154.1897493365 0.186E-03 0.4044342434 0.0180186302 30.5498 + 49 -154.1898334217 0.181E-03 0.4047155688 0.0180411931 31.9710 + 58 -154.1897998857 0.159E-03 0.4044433679 0.0180394793 34.4668 + 68 -154.1897993433 0.139E-03 0.4043049930 0.0180437019 35.8279 + 77 -154.1897717259 0.123E-03 0.4042466623 0.0180355000 36.9228 +========== ================= =========== =============== =============== ================= + n_d = 112465 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.675106 GB ] [ VIRT MEM : 9.360355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.927294 s ] [ CPU TIME: 8812.171095 s ] <<<<< .. + +* Number of generators 111130 + +.. >>>>> [ RES MEM : 2.675106 GB ] [ VIRT MEM : 9.360355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.927851 s ] [ CPU TIME: 8812.211295 s ] <<<<< .. + +* Number of selectors 111130 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8622366233431915 + +Summary at N_det = 112465 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10718062 +# PT2 -0.08259524 0.00012000 +# rPT2 -0.08113204 0.00011787 +# +# E+PT2 -154.18977586 0.00012000 +# E+rPT2 -154.18831267 0.00011787 +# ============ ============================= + + N_det = 112465 + N_states = 1 + N_sop = 15842 + + * State 1 + < S^2 > = 3.107797437536959E-011 + E = -154.107180623462 + Variance = 0.404318495248407 + PT norm = 0.134293609009869 + PT2 = -8.259524001958296E-002 + rPT2 = -8.113204202449660E-002 + E+PT2 = -154.189775863482 +/- 1.200005729011971E-004 + E+rPT2 = -154.188312665487 +/- 1.178747288739067E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.256642881304 + Vee = 149.507318798081 + Vecp = 0.000000000000000E+000 + T = 154.192323852715 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0919 -154.26097471 + -0.1019 -154.26501551 + -0.1241 -154.23294394 + -0.1636 -154.20830666 + -0.2135 -154.19636218 + -0.2661 -154.18982408 + -0.3209 -154.18428660 + =========== =================== + +* Number of unique beta determinants 36698 +* Number of unique alpha determinants 36698 + +.. >>>>> [ RES MEM : 2.655392 GB ] [ VIRT MEM : 9.337147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.094107 s ] [ CPU TIME: 8894.912960 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 224943 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4068563245236874 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1071807110 0.000000 0.318E-02 + 2 -154.1182812072 0.000001 0.415E-03 + 3 -154.1187094724 0.000001 0.941E-04 + 4 -154.1188971346 0.000001 0.594E-04 + 5 -154.1191598122 0.000002 0.556E-04 + 6 -154.1193003363 0.000002 0.116E-04 + 7 -154.1193250298 0.000001 0.157E-05 + 8 -154.1193285959 0.000000 0.193E-06 + 9 -154.1193290564 0.000000 0.218E-07 + 10 -154.1193291073 0.000000 0.319E-08 + 11 -154.1193291149 0.000000 0.430E-09 + 12 -154.1193291160 0.000000 0.599E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.930225 GB ] [ VIRT MEM : 9.633011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.004768 s ] [ CPU TIME: 9712.361549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.799728 GB ] [ VIRT MEM : 9.482124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.022168 s ] [ CPU TIME: 9713.611752 s ] <<<<< .. + +* Energy of state 1 -154.1193291159677 +* S^2 of state 1 0.5794494595569470E-10 +* Saved determinants 224943 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.701698 GB ] [ VIRT MEM : 9.381535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.992623 s ] [ CPU TIME: 9786.522062 s ] <<<<< .. + +* Number of generators 222155 + +.. >>>>> [ RES MEM : 2.701698 GB ] [ VIRT MEM : 9.381535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.993504 s ] [ CPU TIME: 9786.585314 s ] <<<<< .. + +* Number of selectors 222155 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 +* PT2 Energy denominator -154.1193291159677 + +.. >>>>> [ RES MEM : 2.714775 GB ] [ VIRT MEM : 9.395531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.094675 s ] [ CPU TIME: 9793.851399 s ] <<<<< .. + +* Number of generators 222155 + +.. >>>>> [ RES MEM : 2.714775 GB ] [ VIRT MEM : 9.395531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.095448 s ] [ CPU TIME: 9793.907910 s ] <<<<< .. + +* Number of selectors 222155 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 +* Number of tasks 250381 +* Number of fragmented tasks 6679 +* Number of threads for PT2 72 +* Memory (Gb) 2.440434809215367 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1913999983 0.506E-03 0.3683252412 0.0149923797 13.1904 + 4 -154.1913246272 0.341E-03 0.3668587555 0.0150115967 14.9202 + 5 -154.1913925563 0.284E-03 0.3674210784 0.0150090884 18.6344 + 8 -154.1918350802 0.353E-03 0.3696347891 0.0151042495 20.2928 + 10 -154.1912848483 0.486E-03 0.3656430780 0.0150409049 21.6534 + 11 -154.1915021030 0.458E-03 0.3668530514 0.0150790829 23.2004 + 14 -154.1916022740 0.362E-03 0.3670807528 0.0151051841 24.2867 + 15 -154.1916449347 0.328E-03 0.3673732145 0.0151118701 26.0284 + 18 -154.1915885152 0.294E-03 0.3668328413 0.0151054334 27.0714 + 19 -154.1915605622 0.262E-03 0.3670188187 0.0150899887 29.6983 + 23 -154.1915362093 0.218E-03 0.3671807964 0.0150740853 31.8314 + 25 -154.1914424688 0.212E-03 0.3666496478 0.0150562797 34.0294 + 29 -154.1913564348 0.204E-03 0.3663304216 0.0150359121 36.6760 + 30 -154.1913778517 0.198E-03 0.3663343686 0.0150441768 38.5324 + 32 -154.1914256233 0.208E-03 0.3665546520 0.0150544645 40.1085 + 35 -154.1914198726 0.192E-03 0.3665478471 0.0150530519 41.4654 + 38 -154.1914198166 0.206E-03 0.3667067349 0.0150476584 42.9884 + 42 -154.1913993276 0.202E-03 0.3667433661 0.0150389621 44.6847 + 44 -154.1914425991 0.203E-03 0.3668850601 0.0150496670 46.4376 + 47 -154.1914521739 0.180E-03 0.3670069700 0.0150493575 47.4964 + 50 -154.1914965693 0.166E-03 0.3671553591 0.0150598330 49.1694 + 54 -154.1915330429 0.159E-03 0.3675622897 0.0150604444 50.8656 + 60 -154.1914295330 0.155E-03 0.3669129425 0.0150448030 52.1749 + 62 -154.1914336161 0.147E-03 0.3669511072 0.0150442943 53.7149 + 68 -154.1914747838 0.140E-03 0.3671489599 0.0150525546 54.7204 + 75 -154.1913760940 0.135E-03 0.3666413385 0.0150324764 56.5610 + 77 -154.1914137177 0.134E-03 0.3668918872 0.0150381167 58.3758 + 84 -154.1914892908 0.126E-03 0.3674584831 0.0150470425 61.1588 + 87 -154.1914409029 0.127E-03 0.3671772136 0.0150384800 64.0147 +========== ================= =========== =============== =============== ================= + n_d = 224943 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.216496 GB ] [ VIRT MEM : 9.733131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.910294 s ] [ CPU TIME: 14384.654983 s ] <<<<< .. + +* Number of generators 222155 + +.. >>>>> [ RES MEM : 3.216496 GB ] [ VIRT MEM : 9.733131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.911110 s ] [ CPU TIME: 14384.713314 s ] <<<<< .. + +* Number of selectors 222155 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8797632413740614 + +Summary at N_det = 224943 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11932912 +# PT2 -0.07212877 0.00012388 +# rPT2 -0.07105986 0.00012204 +# +# E+PT2 -154.19145789 0.00012388 +# E+rPT2 -154.19038898 0.00012204 +# ============ ============================= + + N_det = 224943 + N_states = 1 + N_sop = 25260 + + * State 1 + < S^2 > = 5.794494595569470E-011 + E = -154.119329115968 + Variance = 0.367253719145161 + PT norm = 0.122647708318843 + PT2 = -7.212877481572545E-002 + rPT2 = -7.105985969339432E-002 + E+PT2 = -154.191457890783 +/- 1.238767757589987E-004 + E+rPT2 = -154.190388975661 +/- 1.220409791680721E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.257406881039 + Vee = 149.481149215791 + Vecp = 0.000000000000000E+000 + T = 154.207108942236 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0811 -154.20503747 + -0.0919 -154.23180220 + -0.1019 -154.24410188 + -0.1241 -154.23143435 + -0.1636 -154.21262697 + -0.2135 -154.20119285 + -0.2661 -154.19449604 + =========== =================== + +* Number of unique beta determinants 64637 +* Number of unique alpha determinants 64637 + +.. >>>>> [ RES MEM : 3.329834 GB ] [ VIRT MEM : 9.838608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.714049 s ] [ CPU TIME: 14584.860335 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 449887 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7877139523625374 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1193291408 0.000000 0.182E-02 + 2 -154.1259612039 0.000001 0.205E-03 + 3 -154.1261537361 0.000000 0.287E-04 + 4 -154.1262009805 0.000000 0.319E-05 + 5 -154.1262100111 0.000001 0.894E-06 + 6 -154.1262142265 0.000001 0.997E-06 + 7 -154.1262174604 0.000001 0.317E-06 + 8 -154.1262181675 0.000000 0.545E-07 + 9 -154.1262182707 0.000000 0.624E-08 + 10 -154.1262182857 0.000000 0.870E-09 + 11 -154.1262182877 0.000000 0.975E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.505653 GB ] [ VIRT MEM : 10.073483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.990168 s ] [ CPU TIME: 16335.089870 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.063377 GB ] [ VIRT MEM : 9.570541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.046065 s ] [ CPU TIME: 16339.105227 s ] <<<<< .. + +* Energy of state 1 -154.1262182876796 +* S^2 of state 1 0.1329188318548111E-09 +* Saved determinants 449887 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.062561 GB ] [ VIRT MEM : 9.568806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.650129 s ] [ CPU TIME: 16448.942860 s ] <<<<< .. + +* Number of generators 443552 + +.. >>>>> [ RES MEM : 3.062561 GB ] [ VIRT MEM : 9.568806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.651419 s ] [ CPU TIME: 16449.036069 s ] <<<<< .. + +* Number of selectors 443552 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.1262182876796 + +.. >>>>> [ RES MEM : 3.122227 GB ] [ VIRT MEM : 9.629143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.866092 s ] [ CPU TIME: 16464.453274 s ] <<<<< .. + +* Number of generators 443552 + +.. >>>>> [ RES MEM : 3.122227 GB ] [ VIRT MEM : 9.629143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.867360 s ] [ CPU TIME: 16464.545068 s ] <<<<< .. + +* Number of selectors 443552 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* Number of tasks 496238 +* Number of fragmented tasks 7074 +* Number of threads for PT2 72 +* Memory (Gb) 4.877386879324913 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1908904391 0.456E-03 0.3361592863 0.0131548386 27.0535 + 5 -154.1907657784 0.475E-03 0.3375717975 0.0130532834 30.2739 + 6 -154.1909757571 0.457E-03 0.3385793370 0.0131043530 33.0974 + 8 -154.1912062477 0.381E-03 0.3391502793 0.0131684630 34.9295 + 9 -154.1913611598 0.386E-03 0.3401251638 0.0131902957 37.6072 + 11 -154.1916878852 0.358E-03 0.3420204873 0.0132514463 39.3545 + 13 -154.1918709357 0.357E-03 0.3426179151 0.0133018950 43.7445 + 14 -154.1920829273 0.394E-03 0.3439599381 0.0133367770 45.1141 + 17 -154.1922615533 0.334E-03 0.3448921646 0.0133701199 46.6445 + 18 -154.1921738826 0.327E-03 0.3445879073 0.0133481149 48.7889 + 20 -154.1920316404 0.324E-03 0.3439483954 0.0133151028 51.2385 + 23 -154.1920087551 0.288E-03 0.3440050139 0.0133072644 52.5269 + 24 -154.1920961864 0.290E-03 0.3443200821 0.0133305964 54.3885 + 27 -154.1921337745 0.262E-03 0.3443306806 0.0133437883 60.9975 + 28 -154.1921056305 0.262E-03 0.3442132830 0.0133372325 64.7638 + 30 -154.1922917361 0.282E-03 0.3451544679 0.0133744734 67.1878 + 34 -154.1922162628 0.269E-03 0.3445124345 0.0133681884 69.2295 + 36 -154.1922657047 0.274E-03 0.3448199791 0.0133755534 70.6736 + 41 -154.1923439945 0.255E-03 0.3453418484 0.0133864853 76.3215 + 45 -154.1922232203 0.233E-03 0.3447422787 0.0133622141 79.1786 + 49 -154.1922153918 0.247E-03 0.3446305955 0.0133630378 80.4387 + 52 -154.1922155925 0.246E-03 0.3446415367 0.0133633861 82.4625 + 53 -154.1922132567 0.242E-03 0.3446191294 0.0133632491 84.2246 + 55 -154.1922790900 0.238E-03 0.3450183174 0.0133756014 85.8906 + 60 -154.1922943212 0.220E-03 0.3450690682 0.0133788239 87.5743 + 62 -154.1922833152 0.216E-03 0.3449409557 0.0133790854 88.9165 + 63 -154.1922893666 0.214E-03 0.3448894066 0.0133830956 90.5345 + 67 -154.1922441848 0.198E-03 0.3447686422 0.0133702041 91.5825 + 71 -154.1922323436 0.192E-03 0.3446370617 0.0133697917 92.7147 + 73 -154.1922478564 0.194E-03 0.3446297093 0.0133760035 94.5165 + 76 -154.1923698504 0.202E-03 0.3453357424 0.0133978750 96.1435 + 80 -154.1923645838 0.198E-03 0.3452678718 0.0133980261 97.4857 + 82 -154.1923184878 0.196E-03 0.3449926044 0.0133898845 98.8705 + 85 -154.1922991491 0.182E-03 0.3449089361 0.0133849194 101.2122 + 87 -154.1922817354 0.179E-03 0.3448408314 0.0133808167 103.1715 + 96 -154.1922410573 0.164E-03 0.3445678733 0.0133748957 104.8975 + 100 -154.1922632749 0.159E-03 0.3448017644 0.0133755736 106.1025 + 101 -154.1922618447 0.158E-03 0.3448173178 0.0133747818 107.1615 + 104 -154.1922065624 0.158E-03 0.3445498299 0.0133631556 108.7381 + 109 -154.1921690420 0.158E-03 0.3443301896 0.0133565668 110.1637 + 111 -154.1922087833 0.160E-03 0.3445422785 0.0133642482 111.8245 + 114 -154.1922306008 0.156E-03 0.3446687101 0.0133679667 114.0145 + 115 -154.1922709441 0.152E-03 0.3449150857 0.0133743286 115.2195 + 124 -154.1922593105 0.138E-03 0.3449754793 0.0133683397 118.2625 + 126 -154.1922628576 0.134E-03 0.3449122897 0.0133717906 121.1295 + 137 -154.1922266122 0.119E-03 0.3447568364 0.0133634760 124.5765 + 138 -154.1922231370 0.118E-03 0.3447516350 0.0133624343 126.1866 + 148 -154.1923044650 0.113E-03 0.3451963186 0.0133773183 129.9376 + 154 -154.1922430628 0.108E-03 0.3449016429 0.0133636302 131.3518 + 159 -154.1922981490 0.108E-03 0.3452428157 0.0133727993 134.2795 + 165 -154.1923088447 0.105E-03 0.3452479058 0.0133761737 136.2493 + 175 -154.1922679278 0.975E-04 0.3450897162 0.0133661618 139.8614 + 176 -154.1922571568 0.975E-04 0.3450173376 0.0133645003 140.9923 +========== ================= =========== =============== =============== ================= + n_d = 449887 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.561096 GB ] [ VIRT MEM : 10.017490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.489488 s ] [ CPU TIME: 26574.945370 s ] <<<<< .. + +* Number of generators 443552 + +.. >>>>> [ RES MEM : 3.561096 GB ] [ VIRT MEM : 10.017490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.490714 s ] [ CPU TIME: 26575.035019 s ] <<<<< .. + +* Number of selectors 443552 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8899350286202484 + +Summary at N_det = 449887 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12621829 +# PT2 -0.06602755 0.00009713 +# rPT2 -0.06515688 0.00009585 +# +# E+PT2 -154.19224583 0.00009713 +# E+rPT2 -154.19137517 0.00009585 +# ============ ============================= + + N_det = 449887 + N_states = 1 + N_sop = 38709 + + * State 1 + < S^2 > = 1.329188318548111E-010 + E = -154.126218287680 + Variance = 0.344949568517579 + PT norm = 0.115596514635187 + PT2 = -6.602754700526553E-002 + rPT2 = -6.515688460352129E-002 + E+PT2 = -154.192245834685 +/- 9.712795305342782E-005 + E+rPT2 = -154.191375172283 +/- 9.584718978540493E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.255453452227 + Vee = 149.461844346273 + Vecp = 0.000000000000000E+000 + T = 154.217571211231 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0711 -154.20226078 + -0.0811 -154.20402671 + -0.0919 -154.22276371 + -0.1019 -154.23424203 + -0.1241 -154.22834428 + -0.1636 -154.21401497 + -0.2135 -154.20373350 + =========== =================== + +* Number of unique beta determinants 113843 +* Number of unique alpha determinants 113843 + +.. >>>>> [ RES MEM : 3.865513 GB ] [ VIRT MEM : 10.284664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.994005 s ] [ CPU TIME: 27036.325283 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 899789 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.529737651348114 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1262183058 0.000000 0.144E-02 + 2 -154.1316534848 0.000001 0.161E-03 + 3 -154.1318043128 0.000000 0.210E-04 + 4 -154.1318404600 0.000000 0.224E-05 + 5 -154.1318468039 0.000000 0.387E-06 + 6 -154.1318476834 0.000000 0.852E-07 + 7 -154.1318480649 0.000000 0.563E-07 + 8 -154.1318482773 0.000000 0.166E-07 + 9 -154.1318483175 0.000000 0.325E-08 + 10 -154.1318483256 0.000000 0.686E-09 + 11 -154.1318483274 0.000000 0.117E-09 + 12 -154.1318483277 -0.000000 0.169E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.680439 GB ] [ VIRT MEM : 11.179905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 467.986131 s ] [ CPU TIME: 31974.822600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.755318 GB ] [ VIRT MEM : 10.174034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 468.088347 s ] [ CPU TIME: 31980.138571 s ] <<<<< .. + +* Energy of state 1 -154.1318483276825 +* S^2 of state 1 -0.1368066186401442E-11 +* Saved determinants 899789 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.748074 GB ] [ VIRT MEM : 10.164085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 479.125927 s ] [ CPU TIME: 32163.645756 s ] <<<<< .. + +* Number of generators 886536 + +.. >>>>> [ RES MEM : 3.748074 GB ] [ VIRT MEM : 10.164085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 479.128153 s ] [ CPU TIME: 32163.803935 s ] <<<<< .. + +* Number of selectors 886536 +* Number of comb teeth 100 +* pt2_n_tasks_max 89 +* PT2 Energy denominator -154.1318483276825 + +.. >>>>> [ RES MEM : 3.873093 GB ] [ VIRT MEM : 10.290855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 479.686379 s ] [ CPU TIME: 32203.339845 s ] <<<<< .. + +* Number of generators 886536 + +.. >>>>> [ RES MEM : 3.873093 GB ] [ VIRT MEM : 10.290855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 479.688625 s ] [ CPU TIME: 32203.499496 s ] <<<<< .. + +* Number of selectors 886536 +* Number of comb teeth 100 +* pt2_n_tasks_max 89 +* Number of tasks 980432 +* Number of fragmented tasks 7337 +* Number of threads for PT2 72 +* Memory (Gb) 9.257781478464603 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1943642723 0.116E-02 0.3346857904 0.0123284432 60.7492 + 4 -154.1936744623 0.103E-02 0.3312231615 0.0121837279 63.3082 + 5 -154.1934654906 0.825E-03 0.3297605445 0.0121494695 65.6111 + 6 -154.1929846957 0.829E-03 0.3268856564 0.0120702879 74.6582 + 7 -154.1928661823 0.722E-03 0.3256311298 0.0120619150 76.1641 + 9 -154.1930307875 0.563E-03 0.3262749870 0.0120906162 85.2291 + 12 -154.1928086627 0.483E-03 0.3248095937 0.0120581825 90.0582 + 13 -154.1927550005 0.454E-03 0.3247208864 0.0120433395 93.5282 + 15 -154.1926437920 0.474E-03 0.3239278383 0.0120283246 105.9142 + 20 -154.1923461962 0.404E-03 0.3218410431 0.0119826517 114.1771 + 23 -154.1924373221 0.371E-03 0.3218860945 0.0120139659 115.5452 + 24 -154.1924215850 0.356E-03 0.3218385704 0.0120090576 120.5171 + 27 -154.1923287454 0.323E-03 0.3215537397 0.0119854847 122.8341 + 28 -154.1923448570 0.312E-03 0.3217693914 0.0119847445 126.4841 + 29 -154.1924684107 0.326E-03 0.3225560337 0.0120040501 133.0661 + 30 -154.1924566271 0.315E-03 0.3225945293 0.0119995463 137.6181 + 32 -154.1926700865 0.363E-03 0.3236297172 0.0120434254 142.9593 + 34 -154.1925871058 0.349E-03 0.3234336773 0.0120183873 144.9042 + 38 -154.1925450784 0.321E-03 0.3232596818 0.0120077560 146.0947 + 41 -154.1924993071 0.310E-03 0.3229037498 0.0120018767 156.0462 + 42 -154.1924517596 0.306E-03 0.3225937329 0.0119941838 161.0431 + 43 -154.1924428609 0.299E-03 0.3225727447 0.0119907770 162.5922 + 47 -154.1924370151 0.274E-03 0.3224485254 0.0119918493 164.9996 + 50 -154.1924351395 0.263E-03 0.3226676306 0.0119838414 166.3641 + 54 -154.1925779751 0.260E-03 0.3233661779 0.0120137355 172.2284 + 60 -154.1926677626 0.234E-03 0.3240040716 0.0120248295 176.3551 + 63 -154.1926487777 0.236E-03 0.3240066372 0.0120178912 199.2773 + 82 -154.1926198290 0.202E-03 0.3238385684 0.0120117470 201.8522 + 86 -154.1926805644 0.197E-03 0.3242852865 0.0120208079 206.1338 + 87 -154.1926671179 0.195E-03 0.3242048838 0.0120183022 214.8701 + 96 -154.1926520299 0.184E-03 0.3241350292 0.0120143535 216.0812 + 97 -154.1926554965 0.182E-03 0.3241633788 0.0120146291 218.0276 + 98 -154.1926479633 0.177E-03 0.3241209622 0.0120134046 221.0891 + 100 -154.1927192290 0.182E-03 0.3244742595 0.0120279033 222.3541 + 104 -154.1927482074 0.182E-03 0.3245887624 0.0120346039 224.4232 + 109 -154.1928598016 0.184E-03 0.3251053510 0.0120584569 227.7742 + 122 -154.1929748534 0.171E-03 0.3256823222 0.0120819813 230.3751 + 124 -154.1929634666 0.169E-03 0.3256391769 0.0120791795 236.9622 + 125 -154.1929831836 0.169E-03 0.3257830887 0.0120818192 238.2633 + 126 -154.1929869387 0.167E-03 0.3258106470 0.0120823066 249.1982 + 128 -154.1929898347 0.165E-03 0.3258061323 0.0120836751 251.4202 + 142 -154.1930267222 0.160E-03 0.3260937701 0.0120876027 258.2321 + 152 -154.1930615713 0.153E-03 0.3263047517 0.0120933796 260.0391 + 156 -154.1930493520 0.150E-03 0.3262456469 0.0120909481 261.3041 + 157 -154.1930351543 0.149E-03 0.3261645079 0.0120883911 262.9253 + 162 -154.1930165948 0.145E-03 0.3261071168 0.0120830180 266.3601 + 167 -154.1930052903 0.136E-03 0.3261264477 0.0120777022 270.5242 + 170 -154.1929860186 0.130E-03 0.3260217168 0.0120739072 275.2845 + 172 -154.1929903238 0.129E-03 0.3260646736 0.0120742426 282.7306 + 177 -154.1929817004 0.126E-03 0.3260355642 0.0120718479 285.3403 + 186 -154.1929724756 0.120E-03 0.3260139742 0.0120690289 287.1241 + 187 -154.1929777285 0.119E-03 0.3260465058 0.0120698655 290.5712 + 201 -154.1929384524 0.115E-03 0.3259276850 0.0120596522 297.5521 + 216 -154.1929970169 0.112E-03 0.3262298786 0.0120711527 300.5448 + 221 -154.1929586130 0.109E-03 0.3260078528 0.0120640649 304.4941 + 234 -154.1929350254 0.103E-03 0.3258663040 0.0120600858 312.1239 + 244 -154.1929253733 0.101E-03 0.3257993006 0.0120586857 316.4891 + 248 -154.1929114981 0.999E-04 0.3257069740 0.0120565132 317.7351 + 260 -154.1929067498 0.979E-04 0.3256371437 0.0120570479 328.9188 +========== ================= =========== =============== =============== ================= + n_d = 899789 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.858875 GB ] [ VIRT MEM : 10.334202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 812.177849 s ] [ CPU TIME: 55743.215386 s ] <<<<< .. + +* Number of generators 886536 + +.. >>>>> [ RES MEM : 3.858875 GB ] [ VIRT MEM : 10.334202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 812.180094 s ] [ CPU TIME: 55743.377213 s ] <<<<< .. + +* Number of selectors 886536 +* Number of comb teeth 100 +* pt2_n_tasks_max 89 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8982465397425123 + +Summary at N_det = 899789 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13184833 +# PT2 -0.06104402 0.00009414 +# rPT2 -0.06031699 0.00009302 +# +# E+PT2 -154.19289234 0.00009414 +# E+rPT2 -154.19216532 0.00009302 +# ============ ============================= + + N_det = 899789 + N_states = 1 + N_sop = 61955 + + * State 1 + < S^2 > = -1.368066186401442E-012 + E = -154.131848327682 + Variance = 0.325584032885511 + PT norm = 0.109788186629975 + PT2 = -6.104401672531115E-002 + rPT2 = -6.031698915822426E-002 + E+PT2 = -154.192892344408 +/- 9.414315866028533E-005 + E+rPT2 = -154.192165316841 +/- 9.302192393048941E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.257757899795 + Vee = 149.447647151190 + Vecp = 0.000000000000000E+000 + T = 154.228442813878 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0652 -154.20201246 + -0.0711 -154.20214622 + -0.0811 -154.20343808 + -0.0919 -154.21775840 + -0.1019 -154.22806555 + -0.1241 -154.22542926 + -0.1636 -154.21427671 + =========== =================== + +* Number of unique beta determinants 206886 +* Number of unique alpha determinants 206886 + +.. >>>>> [ RES MEM : 3.729145 GB ] [ VIRT MEM : 10.359951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 831.503982 s ] [ CPU TIME: 57083.560468 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1799635 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.997979890555143 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1318483381 0.000000 0.112E-02 + 2 -154.1362794962 0.000000 0.113E-03 + 3 -154.1363942815 0.000000 0.153E-04 + 4 -154.1364202119 0.000000 0.152E-05 + 5 -154.1364246956 0.000000 0.280E-06 + 6 -154.1364253485 0.000000 0.521E-07 + 7 -154.1364255051 0.000000 0.206E-07 + 8 -154.1364256057 0.000000 0.158E-07 + 9 -154.1364256492 0.000000 0.353E-08 + 10 -154.1364256573 0.000000 0.699E-09 + 11 -154.1364256588 0.000000 0.100E-09 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.366741 GB ] [ VIRT MEM : 12.233582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1039.638261 s ] [ CPU TIME: 70729.807172 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.597042 GB ] [ VIRT MEM : 10.221851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1039.865345 s ] [ CPU TIME: 70736.645920 s ] <<<<< .. + +* Energy of state 1 -154.1364256588149 +* S^2 of state 1 0.1426021351015070E-10 +* Saved determinants 1799635 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.287376 GB ] [ VIRT MEM : 9.915470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1062.028981 s ] [ CPU TIME: 71066.300891 s ] <<<<< .. + +* Number of generators 1766632 + +.. >>>>> [ RES MEM : 3.287376 GB ] [ VIRT MEM : 9.915470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1062.033297 s ] [ CPU TIME: 71066.611470 s ] <<<<< .. + +* Number of selectors 1766632 +* Number of comb teeth 100 +* pt2_n_tasks_max 177 +* PT2 Energy denominator -154.1364256588149 + +.. >>>>> [ RES MEM : 3.605385 GB ] [ VIRT MEM : 10.234764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.124394 s ] [ CPU TIME: 71136.383954 s ] <<<<< .. + +* Number of generators 1766632 + +.. >>>>> [ RES MEM : 3.605385 GB ] [ VIRT MEM : 10.234764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.128649 s ] [ CPU TIME: 71136.690216 s ] <<<<< .. + +* Number of selectors 1766632 +* Number of comb teeth 100 +* pt2_n_tasks_max 177 +* Number of tasks 1930540 +* Number of fragmented tasks 7591 +* Number of threads for PT2 72 +* Memory (Gb) 9.351897040903568 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1938966343 0.613E-03 0.3123008211 0.0111267799 154.1627 + 5 -154.1935492403 0.398E-03 0.3093981054 0.0110898089 155.4908 + 6 -154.1931012846 0.577E-03 0.3072689969 0.0109884268 178.5124 + 7 -154.1926775877 0.674E-03 0.3047038298 0.0109213416 187.7891 + 8 -154.1927402188 0.592E-03 0.3049868938 0.0109294879 195.2436 + 9 -154.1927507581 0.527E-03 0.3056253711 0.0109117851 204.9969 + 11 -154.1925541201 0.478E-03 0.3047740360 0.0108739618 209.1687 + 12 -154.1923037984 0.517E-03 0.3033556768 0.0108273662 221.6280 + 14 -154.1923240880 0.477E-03 0.3035160012 0.0108320380 235.1866 + 18 -154.1921210670 0.408E-03 0.3023674882 0.0107910782 240.9472 + 20 -154.1922480108 0.373E-03 0.3034960149 0.0108017820 271.2106 + 24 -154.1924377925 0.327E-03 0.3044861854 0.0108387882 277.7316 + 27 -154.1926248418 0.302E-03 0.3054322453 0.0108745596 303.6918 + 29 -154.1927051336 0.292E-03 0.3058691874 0.0108887494 304.7396 + 30 -154.1927023464 0.282E-03 0.3058339756 0.0108894882 328.7491 + 32 -154.1926754011 0.271E-03 0.3055644819 0.0108881233 343.9486 + 36 -154.1926195821 0.248E-03 0.3049226744 0.0108901515 348.3447 + 41 -154.1928021186 0.227E-03 0.3061866858 0.0109130609 362.5096 + 43 -154.1928306295 0.220E-03 0.3064931374 0.0109140273 379.9104 + 47 -154.1928340157 0.209E-03 0.3066034519 0.0109112230 382.7566 + 51 -154.1929703308 0.227E-03 0.3073941452 0.0109365632 395.3417 + 54 -154.1929537017 0.225E-03 0.3071618404 0.0109365570 406.1852 + 58 -154.1929917373 0.222E-03 0.3072874354 0.0109466068 416.1935 + 60 -154.1930287272 0.215E-03 0.3074507901 0.0109548444 427.1646 + 62 -154.1930343464 0.209E-03 0.3075405769 0.0109538095 444.3487 + 71 -154.1930533922 0.191E-03 0.3075264908 0.0109601105 454.6278 + 90 -154.1931675022 0.170E-03 0.3082173507 0.0109789995 461.2836 + 95 -154.1931964892 0.169E-03 0.3083941300 0.0109835332 473.4686 + 101 -154.1932353771 0.167E-03 0.3086635308 0.0109891743 481.7547 + 105 -154.1933050417 0.170E-03 0.3090869396 0.0110002977 487.7464 + 115 -154.1932328493 0.165E-03 0.3087362370 0.0109848371 511.3917 + 126 -154.1931899670 0.155E-03 0.3085034861 0.0109766426 523.8786 + 132 -154.1931680521 0.146E-03 0.3084451711 0.0109703793 533.8657 + 136 -154.1931653188 0.143E-03 0.3084387799 0.0109701024 545.5306 + 147 -154.1931548174 0.138E-03 0.3082675968 0.0109721958 552.2997 + 152 -154.1931406730 0.135E-03 0.3081282018 0.0109713116 556.8347 + 157 -154.1931418152 0.131E-03 0.3081113301 0.0109720953 562.2144 + 158 -154.1931523322 0.130E-03 0.3081689287 0.0109740678 564.3816 + 159 -154.1931386136 0.130E-03 0.3080858880 0.0109717674 570.0497 + 163 -154.1931076654 0.129E-03 0.3078898412 0.0109664396 574.0663 + 170 -154.1930673365 0.124E-03 0.3076831220 0.0109585391 600.2964 + 189 -154.1930299390 0.118E-03 0.3075008245 0.0109503753 601.8556 + 190 -154.1930373845 0.118E-03 0.3075651641 0.0109510645 611.0236 + 194 -154.1930439231 0.116E-03 0.3075731770 0.0109532225 616.0655 + 198 -154.1930352734 0.114E-03 0.3075152058 0.0109519819 623.7705 + 201 -154.1930611282 0.116E-03 0.3076236174 0.0109579183 639.7487 + 224 -154.1930830017 0.110E-03 0.3076621445 0.0109645690 643.2576 + 225 -154.1930800799 0.109E-03 0.3076418930 0.0109641054 650.0568 + 229 -154.1930946190 0.109E-03 0.3077407290 0.0109663636 657.5296 + 247 -154.1931207974 0.102E-03 0.3078819201 0.0109712575 667.5670 + 251 -154.1931182406 0.101E-03 0.3078694494 0.0109707457 669.6882 + 266 -154.1930869446 0.953E-04 0.3076645976 0.0109660330 677.6487 + 267 -154.1930916820 0.950E-04 0.3076814898 0.0109671654 681.1418 + 275 -154.1930969645 0.940E-04 0.3076786658 0.0109690206 684.0536 + 277 -154.1931015333 0.934E-04 0.3077017053 0.0109699600 687.6237 + 280 -154.1931082707 0.929E-04 0.3077573785 0.0109707713 692.5625 +========== ================= =========== =============== =============== ================= + n_d = 1799635 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.190369 GB ] [ VIRT MEM : 11.094746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1762.495174 s ] [ CPU TIME: 120438.875630 s ] <<<<< .. + +* Number of generators 1766632 + +.. >>>>> [ RES MEM : 4.190369 GB ] [ VIRT MEM : 11.094746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1762.499491 s ] [ CPU TIME: 120439.181333 s ] <<<<< .. + +* Number of selectors 1766632 +* Number of comb teeth 100 +* pt2_n_tasks_max 177 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9054752535814883 + +Summary at N_det = 1799635 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13642566 +# PT2 -0.05667747 0.00009196 +# rPT2 -0.05606250 0.00009096 +# +# E+PT2 -154.19310313 0.00009196 +# E+rPT2 -154.19248816 0.00009096 +# ============ ============================= + + N_det = 1799635 + N_states = 1 + N_sop = 96240 + + * State 1 + < S^2 > = 1.426021351015070E-011 + E = -154.136425658815 + Variance = 0.307743250759121 + PT norm = 0.104735140419799 + PT2 = -5.667747372101251E-002 + rPT2 = -5.606249896202582E-002 + E+PT2 = -154.193103132536 +/- 9.196078837377214E-005 + E+rPT2 = -154.192488157777 +/- 9.096297460485286E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.262309942683 + Vee = 149.437546610017 + Vecp = 0.000000000000000E+000 + T = 154.238518066807 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0603 -154.19674231 + -0.0652 -154.19947153 + -0.0711 -154.20067151 + -0.0811 -154.20230626 + -0.0919 -154.21399162 + -0.1019 -154.22333911 + -0.1241 -154.22264130 + =========== =================== + +* Number of unique beta determinants 374988 +* Number of unique alpha determinants 374988 + +.. >>>>> [ RES MEM : 3.864662 GB ] [ VIRT MEM : 10.797562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1819.837490 s ] [ CPU TIME: 124416.059281 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3599276 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.881269205361605 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1364256652 0.000000 0.808E-03 + 2 -154.1398120864 0.000000 0.627E-04 + 3 -154.1398884614 0.000000 0.947E-05 + 4 -154.1399022166 0.000000 0.671E-06 + 5 -154.1399040170 0.000000 0.133E-06 + 6 -154.1399043069 0.000000 0.184E-07 + 7 -154.1399043535 0.000000 0.347E-08 + 8 -154.1399043615 0.000000 0.723E-09 + 9 -154.1399043633 0.000000 0.129E-09 + 10 -154.1399043637 0.000000 0.229E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.111870 GB ] [ VIRT MEM : 15.689228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2363.230556 s ] [ CPU TIME: 161594.473475 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.732941 GB ] [ VIRT MEM : 11.665779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2363.584800 s ] [ CPU TIME: 161601.416016 s ] <<<<< .. + +* Energy of state 1 -154.1399043636746 +* S^2 of state 1 0.5156109904106766E-11 +* Saved determinants 3599276 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.780807 GB ] [ VIRT MEM : 10.359474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2407.425098 s ] [ CPU TIME: 162215.670007 s ] <<<<< .. + +* Number of generators 3522574 + +.. >>>>> [ RES MEM : 3.780807 GB ] [ VIRT MEM : 10.359474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2407.433002 s ] [ CPU TIME: 162216.222395 s ] <<<<< .. + +* Number of selectors 3522574 +* Number of comb teeth 100 +* pt2_n_tasks_max 353 +* PT2 Energy denominator -154.1399043636746 + +.. >>>>> [ RES MEM : 4.482090 GB ] [ VIRT MEM : 11.065067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2409.954379 s ] [ CPU TIME: 162355.656333 s ] <<<<< .. + +* Number of generators 3522574 + +.. >>>>> [ RES MEM : 4.482090 GB ] [ VIRT MEM : 11.065067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2409.962334 s ] [ CPU TIME: 162356.220461 s ] <<<<< .. + +* Number of selectors 3522574 +* Number of comb teeth 100 +* pt2_n_tasks_max 353 +* Number of tasks 3803581 +* Number of fragmented tasks 7741 +* Number of threads for PT2 72 +* Memory (Gb) 9.540009263828397 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1930616917 0.159E-02 0.2887930027 0.0102422691 314.5787 + 4 -154.1939872567 0.142E-02 0.2930409853 0.0104541933 368.8560 + 6 -154.1935614767 0.917E-03 0.2918285117 0.0103431455 401.9490 + 7 -154.1932870838 0.864E-03 0.2915406538 0.0102572970 415.6530 + 8 -154.1931103931 0.766E-03 0.2911753833 0.0102019596 427.6633 + 9 -154.1931215516 0.670E-03 0.2916202726 0.0101943728 435.2640 + 10 -154.1930820222 0.587E-03 0.2915556533 0.0101813677 465.3360 + 12 -154.1930639055 0.488E-03 0.2919465853 0.0101616786 511.4710 + 14 -154.1932294455 0.452E-03 0.2928115578 0.0101927846 558.2925 + 15 -154.1932978447 0.426E-03 0.2931532693 0.0102080003 594.2930 + 18 -154.1932538201 0.421E-03 0.2929633789 0.0101985620 596.3580 + 19 -154.1933974077 0.397E-03 0.2939822012 0.0102179140 632.7390 + 24 -154.1934299695 0.372E-03 0.2941617638 0.0102223687 642.4111 + 27 -154.1933768027 0.368E-03 0.2937802821 0.0102145365 681.5523 + 28 -154.1933920897 0.354E-03 0.2939881449 0.0102130319 728.4569 + 29 -154.1934258212 0.343E-03 0.2940894909 0.0102228569 754.7270 + 30 -154.1934648761 0.335E-03 0.2943640006 0.0102284594 771.9660 + 33 -154.1933904194 0.314E-03 0.2938408661 0.0102184873 807.3640 + 34 -154.1934285724 0.307E-03 0.2940142645 0.0102268238 813.0070 + 35 -154.1934571763 0.298E-03 0.2940566991 0.0102362218 819.5070 + 36 -154.1935285309 0.298E-03 0.2943339153 0.0102535557 823.9689 + 37 -154.1935071483 0.291E-03 0.2942062163 0.0102497435 835.2400 + 40 -154.1935556301 0.280E-03 0.2944988732 0.0102586367 837.1704 + 42 -154.1934729554 0.272E-03 0.2939953919 0.0102455733 853.9140 + 45 -154.1935463915 0.296E-03 0.2944903566 0.0102564264 880.5421 + 48 -154.1934861201 0.292E-03 0.2940322006 0.0102498341 887.5422 + 50 -154.1934146879 0.279E-03 0.2937690399 0.0102319496 917.8730 + 51 -154.1934315870 0.274E-03 0.2938067497 0.0102367810 925.8718 + 55 -154.1934844830 0.264E-03 0.2941695134 0.0102443974 991.6130 + 62 -154.1935934081 0.247E-03 0.2946828096 0.0102662882 996.0160 + 63 -154.1935587403 0.246E-03 0.2944941253 0.0102599166 1015.7530 + 69 -154.1934237544 0.241E-03 0.2937811553 0.0102340723 1067.1739 + 94 -154.1932629739 0.210E-03 0.2926807408 0.0102115597 1074.3990 + 98 -154.1933368123 0.203E-03 0.2931185545 0.0102243050 1078.1860 + 101 -154.1933487017 0.202E-03 0.2932339139 0.0102249654 1084.1769 + 104 -154.1933394925 0.191E-03 0.2931972068 0.0102230024 1103.7820 + 112 -154.1933657817 0.178E-03 0.2934031423 0.0102262835 1115.6444 + 113 -154.1933706111 0.176E-03 0.2934133289 0.0102279107 1125.8850 + 118 -154.1933471326 0.171E-03 0.2933112196 0.0102230114 1129.9477 + 120 -154.1933663648 0.170E-03 0.2934924499 0.0102243803 1136.6642 + 122 -154.1934418371 0.176E-03 0.2939000597 0.0102387180 1153.6830 + 124 -154.1934618979 0.175E-03 0.2940761630 0.0102401004 1156.8160 + 126 -154.1934720586 0.173E-03 0.2941445277 0.0102415970 1169.0410 + 128 -154.1934819122 0.169E-03 0.2942071863 0.0102431377 1174.0069 + 131 -154.1934992164 0.166E-03 0.2943361682 0.0102453588 1182.6225 + 134 -154.1935049258 0.165E-03 0.2943851235 0.0102459642 1188.4217 + 141 -154.1935342168 0.160E-03 0.2945656203 0.0102507929 1209.4605 + 144 -154.1935405375 0.158E-03 0.2946166270 0.0102515295 1238.6130 + 153 -154.1935608453 0.150E-03 0.2948100598 0.0102528633 1258.3690 + 158 -154.1935278831 0.145E-03 0.2946468835 0.0102461503 1277.2320 + 163 -154.1935271161 0.142E-03 0.2946420919 0.0102460180 1289.4403 + 169 -154.1935559732 0.140E-03 0.2948299945 0.0102504988 1305.8800 + 170 -154.1935614693 0.139E-03 0.2948534205 0.0102516188 1309.8230 + 176 -154.1935927716 0.136E-03 0.2950474651 0.0102569089 1321.5780 + 179 -154.1935964498 0.131E-03 0.2950839668 0.0102571693 1325.5470 + 182 -154.1935811256 0.130E-03 0.2950205345 0.0102536278 1329.6866 + 188 -154.1935771824 0.128E-03 0.2950360445 0.0102515503 1353.3471 + 194 -154.1935933473 0.125E-03 0.2951523105 0.0102538339 1371.8445 + 198 -154.1935600786 0.125E-03 0.2949489675 0.0102482540 1383.8599 + 212 -154.1936307848 0.122E-03 0.2952647074 0.0102637889 1394.0200 + 214 -154.1936378783 0.121E-03 0.2952932635 0.0102655097 1395.3940 + 217 -154.1936164725 0.119E-03 0.2951801430 0.0102616292 1404.1510 + 218 -154.1936131703 0.119E-03 0.2951468211 0.0102614264 1413.6590 + 226 -154.1935739864 0.117E-03 0.2949237615 0.0102545650 1423.4850 + 231 -154.1935458679 0.115E-03 0.2947871302 0.0102489249 1427.3560 + 232 -154.1935380268 0.115E-03 0.2947441304 0.0102474373 1434.0600 + 237 -154.1935318953 0.113E-03 0.2947161830 0.0102462881 1446.1751 + 239 -154.1935199399 0.112E-03 0.2946278005 0.0102447336 1456.2040 + 253 -154.1935313351 0.107E-03 0.2946805769 0.0102468183 1466.6720 + 259 -154.1935430908 0.106E-03 0.2947246591 0.0102496279 1485.0185 + 260 -154.1935429737 0.106E-03 0.2947221039 0.0102496483 1497.5289 + 271 -154.1935438043 0.103E-03 0.2947328277 0.0102498347 1499.3279 + 276 -154.1935493187 0.104E-03 0.2947726255 0.0102507856 1504.9913 + 284 -154.1935624025 0.101E-03 0.2948496374 0.0102530192 1506.2331 + 287 -154.1935527928 0.101E-03 0.2947910821 0.0102513921 1518.7028 + 292 -154.1935777692 0.997E-04 0.2949157514 0.0102564136 1526.1901 + 302 -154.1935558673 0.956E-04 0.2948417792 0.0102510211 1548.6525 +========== ================= =========== =============== =============== ================= + n_d = 3599276 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.860146 GB ] [ VIRT MEM : 12.825470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3972.347307 s ] [ CPU TIME: 271652.017957 s ] <<<<< .. + +* Number of generators 3522574 + +.. >>>>> [ RES MEM : 5.860146 GB ] [ VIRT MEM : 12.825470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3972.355267 s ] [ CPU TIME: 271652.025829 s ] <<<<< .. + +* Number of selectors 3522574 +* Number of comb teeth 100 +* pt2_n_tasks_max 353 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9105287801756003 + +Summary at N_det = 3599276 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13990436 +# PT2 -0.05365706 0.00009508 +# rPT2 -0.05311257 0.00009412 +# +# E+PT2 -154.19356142 0.00009508 +# E+rPT2 -154.19301693 0.00009412 +# ============ ============================= + + N_det = 3599276 + N_states = 1 + N_sop = 150896 + + * State 1 + < S^2 > = 5.156109904106766E-012 + E = -154.139904363675 + Variance = 0.294886157401151 + PT norm = 0.101250471787317 + PT2 = -5.365706125522147E-002 + rPT2 = -5.311256935670192E-002 + E+PT2 = -154.193561424930 +/- 9.508340444278551E-005 + E+rPT2 = -154.193016933031 +/- 9.411853342317265E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.265581212903 + Vee = 149.429371012414 + Vecp = 0.000000000000000E+000 + T = 154.246486229769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0561 -154.20253737 + -0.0603 -154.19906658 + -0.0652 -154.19986992 + -0.0711 -154.20059761 + -0.0811 -154.20192528 + -0.0919 -154.21174228 + -0.1019 -154.22021233 + =========== =================== + +* Number of unique beta determinants 645892 +* Number of unique alpha determinants 645892 + +.. >>>>> [ RES MEM : 5.482723 GB ] [ VIRT MEM : 12.978302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4160.921376 s ] [ CPU TIME: 284713.296190 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7198569 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.45495608821511 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1399043649 0.000000 0.741E-03 + 2 -154.1431819669 0.000000 0.529E-04 + 3 -154.1432477320 0.000000 0.776E-05 + 4 -154.1432577645 0.000000 0.533E-06 + 5 -154.1432589212 0.000000 0.150E-06 + 6 -154.1432592287 0.000000 0.442E-07 + 7 -154.1432594782 0.000000 0.399E-07 + 8 -154.1432596568 0.000000 0.147E-07 + 9 -154.1432596988 0.000000 0.266E-08 + 10 -154.1432597056 0.000000 0.489E-09 + 11 -154.1432597068 0.000000 0.808E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.310692 GB ] [ VIRT MEM : 21.772942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6245.006072 s ] [ CPU TIME: 425435.093525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.016605 GB ] [ VIRT MEM : 13.512184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6245.714168 s ] [ CPU TIME: 425442.181889 s ] <<<<< .. + +* Energy of state 1 -154.1432597068455 +* S^2 of state 1 0.7602767039013819E-10 +* Saved determinants 7198569 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.037251 GB ] [ VIRT MEM : 13.529816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6333.600727 s ] [ CPU TIME: 426597.022566 s ] <<<<< .. + +* Number of generators 7035272 + +.. >>>>> [ RES MEM : 6.037251 GB ] [ VIRT MEM : 13.529816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6333.616856 s ] [ CPU TIME: 426598.181707 s ] <<<<< .. + +* Number of selectors 7035272 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1432597068455 + +.. >>>>> [ RES MEM : 7.215889 GB ] [ VIRT MEM : 14.711956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6338.382900 s ] [ CPU TIME: 426823.280099 s ] <<<<< .. + +* Number of generators 7035272 + +.. >>>>> [ RES MEM : 7.215889 GB ] [ VIRT MEM : 14.711956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6338.398217 s ] [ CPU TIME: 426823.295327 s ] <<<<< .. + +* Number of selectors 7035272 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7337583 +* Number of fragmented tasks 7812 +* Number of threads for PT2 72 +* Memory (Gb) 9.904451457560063 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1944969689 0.261E-03 0.2866627954 0.0096219909 437.3844 + 4 -154.1937988606 0.698E-03 0.2815845138 0.0095341176 544.8442 + 5 -154.1939495253 0.500E-03 0.2822151192 0.0095597036 575.7342 + 6 -154.1937171246 0.524E-03 0.2804351141 0.0095328361 613.2632 + 7 -154.1942435497 0.694E-03 0.2833557474 0.0096342144 706.9592 + 8 -154.1944114623 0.622E-03 0.2842462881 0.0096658178 729.5472 + 9 -154.1945456386 0.566E-03 0.2848638125 0.0096941232 810.5422 + 10 -154.1945095155 0.503E-03 0.2847165247 0.0096867650 834.3807 + 13 -154.1943172616 0.439E-03 0.2835402097 0.0096542377 842.4972 + 14 -154.1942465775 0.412E-03 0.2831639604 0.0096385606 903.2071 + 15 -154.1943303390 0.393E-03 0.2838367282 0.0096473447 933.8682 + 17 -154.1943205386 0.360E-03 0.2835108476 0.0096527134 975.6102 + 18 -154.1943754306 0.344E-03 0.2838118290 0.0096640400 1000.0721 + 19 -154.1942241489 0.383E-03 0.2829305429 0.0096376800 1031.0751 + 20 -154.1942158675 0.363E-03 0.2827641056 0.0096391532 1086.7669 + 22 -154.1942583481 0.334E-03 0.2832266419 0.0096415418 1112.3962 + 25 -154.1943070197 0.298E-03 0.2833347343 0.0096577521 1125.3981 + 27 -154.1943736573 0.280E-03 0.2837492761 0.0096693559 1207.4869 + 28 -154.1944200504 0.274E-03 0.2839655527 0.0096783546 1233.0007 + 29 -154.1943601087 0.271E-03 0.2835461002 0.0096691051 1264.1352 + 30 -154.1943218605 0.265E-03 0.2832823177 0.0096636554 1319.0548 + 32 -154.1943286467 0.249E-03 0.2835294596 0.0096593675 1337.3326 + 33 -154.1942790275 0.247E-03 0.2832689966 0.0096495440 1338.4713 + 34 -154.1942313843 0.233E-03 0.2830740400 0.0096389915 1374.5449 + 35 -154.1942594347 0.228E-03 0.2831787878 0.0096453639 1380.6856 + 36 -154.1942068713 0.228E-03 0.2828476758 0.0096373193 1386.1712 + 37 -154.1941645428 0.218E-03 0.2825507771 0.0096315462 1429.9983 + 40 -154.1939947900 0.233E-03 0.2815028630 0.0096027228 1441.4763 + 41 -154.1940083075 0.227E-03 0.2816286014 0.0096029590 1458.1821 + 42 -154.1939743518 0.246E-03 0.2814485018 0.0095957778 1552.9782 + 43 -154.1939664692 0.244E-03 0.2814100192 0.0095952084 1567.7409 + 47 -154.1939153635 0.229E-03 0.2810727736 0.0095880214 1593.0987 + 48 -154.1939276544 0.224E-03 0.2811301546 0.0095909480 1597.1674 + 50 -154.1939032698 0.215E-03 0.2810797066 0.0095841985 1627.4262 + 51 -154.1938248837 0.225E-03 0.2805786250 0.0095715851 1656.5628 + 55 -154.1937378714 0.223E-03 0.2801310160 0.0095538167 1658.1866 + 58 -154.1937258405 0.219E-03 0.2800407149 0.0095526037 1693.4254 + 62 -154.1937045296 0.213E-03 0.2798993128 0.0095482498 1702.8866 + 67 -154.1936870206 0.222E-03 0.2799558738 0.0095412142 1782.1512 + 78 -154.1937530460 0.212E-03 0.2803642012 0.0095532594 1785.5739 + 80 -154.1937652983 0.208E-03 0.2804537508 0.0095549181 1804.3578 + 82 -154.1937844734 0.204E-03 0.2806102920 0.0095568353 1817.6826 + 83 -154.1937708757 0.202E-03 0.2805430840 0.0095543594 1824.1393 + 84 -154.1937650505 0.200E-03 0.2804670705 0.0095544526 1834.9866 + 86 -154.1937459339 0.195E-03 0.2802626673 0.0095540062 1853.6830 + 87 -154.1937565382 0.193E-03 0.2802818694 0.0095569817 1890.5464 + 96 -154.1937230891 0.181E-03 0.2801364291 0.0095486529 1902.5258 + 97 -154.1937260523 0.179E-03 0.2801537010 0.0095493377 1926.9712 + 100 -154.1938258728 0.181E-03 0.2808072122 0.0095654739 1930.2031 + 103 -154.1938253015 0.178E-03 0.2807788258 0.0095656683 1937.4042 + 104 -154.1938320084 0.177E-03 0.2808138164 0.0095669703 1968.5847 + 109 -154.1938496251 0.170E-03 0.2810049019 0.0095677531 1992.6582 + 113 -154.1938464150 0.169E-03 0.2809178944 0.0095689583 1998.3119 + 114 -154.1938531513 0.172E-03 0.2808974961 0.0095720488 2026.2819 + 123 -154.1939113619 0.170E-03 0.2813354433 0.0095792590 2043.8752 + 125 -154.1938994053 0.168E-03 0.2813063295 0.0095757407 2062.8000 + 126 -154.1938610537 0.165E-03 0.2810495838 0.0095700232 2083.8161 + 129 -154.1938628059 0.163E-03 0.2810592125 0.0095703677 2112.2132 + 137 -154.1938597988 0.155E-03 0.2810951666 0.0095680791 2137.7876 + 141 -154.1938540650 0.150E-03 0.2810527643 0.0095674032 2141.3675 + 142 -154.1938520552 0.149E-03 0.2810372703 0.0095672490 2151.9524 + 143 -154.1938458554 0.148E-03 0.2809880689 0.0095665258 2167.0013 + 148 -154.1938891458 0.146E-03 0.2812140143 0.0095751830 2192.7222 + 152 -154.1938550217 0.142E-03 0.2810551886 0.0095675807 2212.8902 + 153 -154.1938530275 0.141E-03 0.2810516383 0.0095669896 2231.0802 + 159 -154.1938515537 0.138E-03 0.2809690216 0.0095691942 2260.9073 + 163 -154.1938706702 0.135E-03 0.2811463012 0.0095706658 2282.5565 + 167 -154.1938809564 0.134E-03 0.2811992834 0.0095727103 2293.4142 + 169 -154.1938615540 0.133E-03 0.2811049363 0.0095687505 2309.4432 + 173 -154.1938687166 0.132E-03 0.2811184223 0.0095708587 2324.8164 + 175 -154.1938907224 0.132E-03 0.2812673630 0.0095743301 2337.6526 + 177 -154.1938947236 0.131E-03 0.2812625003 0.0095758007 2352.8212 + 182 -154.1939024990 0.128E-03 0.2812994182 0.0095771586 2356.2632 + 185 -154.1938896996 0.126E-03 0.2812231235 0.0095749227 2367.0995 + 188 -154.1938922862 0.125E-03 0.2812379356 0.0095753043 2369.6713 + 189 -154.1938925396 0.124E-03 0.2812230335 0.0095758485 2392.5333 + 190 -154.1938594937 0.123E-03 0.2809755091 0.0095714185 2400.3105 + 195 -154.1938340989 0.119E-03 0.2808688578 0.0095657482 2423.0806 + 203 -154.1938384871 0.117E-03 0.2808878479 0.0095666157 2441.3724 + 207 -154.1938430188 0.115E-03 0.2808918602 0.0095680960 2463.5002 + 213 -154.1938394937 0.112E-03 0.2808050508 0.0095693503 2468.4682 + 215 -154.1938460877 0.112E-03 0.2808640027 0.0095701345 2478.6637 + 218 -154.1938452493 0.110E-03 0.2807981132 0.0095715198 2484.7692 + 221 -154.1938279234 0.110E-03 0.2806795945 0.0095688075 2512.3227 + 226 -154.1938303103 0.109E-03 0.2807044808 0.0095691098 2522.8178 + 229 -154.1938163225 0.108E-03 0.2806487517 0.0095660114 2527.9750 + 230 -154.1938155336 0.107E-03 0.2806537480 0.0095655581 2539.7053 + 234 -154.1938179485 0.106E-03 0.2806414612 0.0095667475 2549.4737 + 239 -154.1938243151 0.102E-03 0.2806722076 0.0095680891 2563.0592 + 244 -154.1938063729 0.101E-03 0.2805842881 0.0095646167 2575.4494 + 245 -154.1938035493 0.100E-03 0.2805575457 0.0095644657 2596.8864 + 252 -154.1938415805 0.988E-04 0.2807917749 0.0095707388 2600.9460 + 254 -154.1938531468 0.984E-04 0.2808538040 0.0095729370 2608.5177 + 259 -154.1938461163 0.980E-04 0.2807957093 0.0095720981 2610.2586 + 260 -154.1938423828 0.977E-04 0.2807715385 0.0095715412 2612.3415 + 263 -154.1938407937 0.962E-04 0.2807438147 0.0095719116 2616.1656 + 266 -154.1938537013 0.958E-04 0.2807960457 0.0095748838 2630.1530 +========== ================= =========== =============== =============== ================= + n_d = 7198569 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.754978 GB ] [ VIRT MEM : 13.996170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9000.587490 s ] [ CPU TIME: 611472.332535 s ] <<<<< .. + +* Number of generators 7035272 + +.. >>>>> [ RES MEM : 7.754978 GB ] [ VIRT MEM : 13.996170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9000.602950 s ] [ CPU TIME: 611472.347883 s ] <<<<< .. + +* Number of selectors 7035272 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9156305092252890 + +Summary at N_det = 7198569 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14325971 +# PT2 -0.05059399 0.00009579 +# rPT2 -0.05011416 0.00009488 +# +# E+PT2 -154.19385370 0.00009579 +# E+rPT2 -154.19337386 0.00009488 +# ============ ============================= + + N_det = 7198569 + N_states = 1 + N_sop = 249751 + + * State 1 + < S^2 > = 7.602767039013819E-011 + E = -154.143259706845 + Variance = 0.280796045666805 + PT norm = 9.785133497328505E-002 + PT2 = -5.059399442213811E-002 + rPT2 = -5.011415719248742E-002 + E+PT2 = -154.193853701268 +/- 9.578836810492313E-005 + E+rPT2 = -154.193373864038 +/- 9.487990405283170E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.267505409876 + Vee = 149.420842083735 + Vecp = 0.000000000000000E+000 + T = 154.253584012251 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0531 -154.19933945 + -0.0561 -154.20086135 + -0.0603 -154.19946448 + -0.0652 -154.19988112 + -0.0711 -154.20043415 + -0.0811 -154.20157752 + -0.0919 -154.21000439 + =========== =================== + +* Number of unique beta determinants 1044677 +* Number of unique alpha determinants 1044677 + +.. >>>>> [ RES MEM : 8.786152 GB ] [ VIRT MEM : 17.003914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9722.058548 s ] [ CPU TIME: 661655.696831 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14397155 +* Number of threads for diagonalization 72 +* Memory(Gb) 22.17981771379709 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1432597076 0.000000 0.990E-03 + 2 -154.1477803506 0.000000 0.920E-04 + 3 -154.1478836532 0.000000 0.116E-04 + 4 -154.1478999536 0.000000 0.926E-06 + 5 -154.1479020126 0.000000 0.227E-06 + 6 -154.1479024975 0.000000 0.417E-07 + 7 -154.1479026311 0.000000 0.176E-07 + 8 -154.1479027347 0.000000 0.169E-07 + 9 -154.1479027924 0.000000 0.520E-08 + 10 -154.1479028050 0.000000 0.119E-08 + 11 -154.1479028077 0.000000 0.223E-09 + 12 -154.1479028084 0.000000 0.459E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.182098 GB ] [ VIRT MEM : 34.675598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18347.174043 s ] [ CPU TIME: 1254322.085983 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.950165 GB ] [ VIRT MEM : 18.156052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18348.689900 s ] [ CPU TIME: 1254328.329984 s ] <<<<< .. + +* Energy of state 1 -154.1479028083576 +* S^2 of state 1 0.9098534672688099E-11 +* Saved determinants 14397155 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.931057 GB ] [ VIRT MEM : 17.133095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18523.654731 s ] [ CPU TIME: 1256591.635334 s ] <<<<< .. + +* Number of generators 14085845 + +.. >>>>> [ RES MEM : 8.931057 GB ] [ VIRT MEM : 17.133095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18523.685224 s ] [ CPU TIME: 1256593.826138 s ] <<<<< .. + +* Number of selectors 14085845 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1479028083576 + +.. >>>>> [ RES MEM : 11.530083 GB ] [ VIRT MEM : 19.739075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18533.200482 s ] [ CPU TIME: 1257010.719783 s ] <<<<< .. + +* Number of generators 14085845 + +.. >>>>> [ RES MEM : 11.530083 GB ] [ VIRT MEM : 19.739075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18533.229761 s ] [ CPU TIME: 1257010.748935 s ] <<<<< .. + +* Number of selectors 14085845 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14391141 +* Number of fragmented tasks 7917 +* Number of threads for PT2 72 +* Memory (Gb) 10.63173759412020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1959195833 0.263E-02 0.2697419427 0.0089668710 610.8071 + 4 -154.1951325726 0.201E-02 0.2654720570 0.0088248741 722.1225 + 5 -154.1949936419 0.156E-02 0.2646586280 0.0087952431 844.9518 + 6 -154.1945181356 0.139E-02 0.2618875717 0.0087113914 935.8971 + 7 -154.1942028611 0.123E-02 0.2593150967 0.0086764999 1029.1453 + 8 -154.1943432286 0.103E-02 0.2608654455 0.0086799502 1104.9048 + 9 -154.1944939788 0.933E-03 0.2620744750 0.0086972487 1219.3551 + 10 -154.1943847262 0.866E-03 0.2616372437 0.0086730319 1223.4281 + 11 -154.1940479009 0.856E-03 0.2595669312 0.0086176687 1235.7952 + 12 -154.1940156535 0.755E-03 0.2598232722 0.0085995601 1322.6551 + 14 -154.1940867390 0.698E-03 0.2603100408 0.0086112283 1393.7344 + 15 -154.1940522966 0.668E-03 0.2601641564 0.0086026978 1470.7990 + 18 -154.1942652971 0.594E-03 0.2612062249 0.0086475391 1509.7869 + 19 -154.1942535821 0.558E-03 0.2613214148 0.0086421976 1614.7278 + 20 -154.1941653238 0.536E-03 0.2607838149 0.0086269501 1690.6506 + 22 -154.1942315465 0.484E-03 0.2608074900 0.0086503870 1706.9982 + 23 -154.1942304375 0.462E-03 0.2605409218 0.0086571915 1752.2387 + 24 -154.1942220781 0.442E-03 0.2604552419 0.0086574533 1793.4896 + 27 -154.1942593534 0.413E-03 0.2606425365 0.0086650853 1877.4172 + 28 -154.1942261306 0.399E-03 0.2602212724 0.0086666060 1930.0417 + 29 -154.1941865543 0.387E-03 0.2598904078 0.0086630157 2006.7002 + 30 -154.1941793039 0.374E-03 0.2598218375 0.0086624604 2021.3042 + 31 -154.1940652422 0.374E-03 0.2591063248 0.0086440158 2043.4384 + 32 -154.1939401053 0.384E-03 0.2583073021 0.0086237183 2081.4655 + 33 -154.1940016777 0.377E-03 0.2584996030 0.0086397500 2152.5404 + 34 -154.1939460179 0.367E-03 0.2582137547 0.0086289609 2215.3592 + 35 -154.1939329238 0.356E-03 0.2581435810 0.0086264726 2240.3995 + 36 -154.1939299677 0.346E-03 0.2581938049 0.0086242548 2250.9210 + 39 -154.1939431976 0.320E-03 0.2583469086 0.0086233977 2270.2958 + 40 -154.1940169446 0.321E-03 0.2587899481 0.0086358734 2278.1778 + 41 -154.1940036053 0.313E-03 0.2587356373 0.0086334668 2328.3976 + 42 -154.1940560139 0.315E-03 0.2590012408 0.0086439640 2410.4743 + 43 -154.1940425618 0.308E-03 0.2589836069 0.0086399108 2432.2589 + 45 -154.1941227058 0.315E-03 0.2594871326 0.0086536555 2480.0151 + 46 -154.1940638405 0.314E-03 0.2590976889 0.0086444313 2487.2942 + 47 -154.1940086696 0.307E-03 0.2587414418 0.0086358386 2566.3387 + 49 -154.1939257389 0.301E-03 0.2581466848 0.0086243563 2570.7534 + 50 -154.1939557927 0.293E-03 0.2582379763 0.0086325166 2598.5592 + 51 -154.1939603035 0.287E-03 0.2582685208 0.0086335324 2600.9662 + 52 -154.1939899681 0.283E-03 0.2585123936 0.0086367963 2634.4189 + 54 -154.1940381181 0.282E-03 0.2588472991 0.0086427950 2670.8761 + 56 -154.1941584460 0.286E-03 0.2595818965 0.0086632097 2712.8724 + 58 -154.1941906415 0.279E-03 0.2598143540 0.0086679003 2715.8298 + 61 -154.1942264846 0.264E-03 0.2599588580 0.0086758887 2754.1479 + 62 -154.1942183919 0.259E-03 0.2599213543 0.0086743775 2779.5268 + 65 -154.1941983292 0.253E-03 0.2598237564 0.0086706534 2811.2418 + 73 -154.1942719959 0.228E-03 0.2601515201 0.0086866350 2821.9230 + 74 -154.1942836454 0.225E-03 0.2601942821 0.0086895977 2842.5884 + 76 -154.1943274391 0.221E-03 0.2604411428 0.0086978358 2859.8377 + 77 -154.1943370642 0.220E-03 0.2604878353 0.0086999758 2903.3302 + 78 -154.1943060069 0.219E-03 0.2603292811 0.0086938079 2938.7110 + 81 -154.1942701863 0.216E-03 0.2601070317 0.0086878057 2971.8386 + 85 -154.1942792043 0.210E-03 0.2601159358 0.0086906901 2973.6949 + 86 -154.1942866565 0.207E-03 0.2601373417 0.0086925916 3018.4054 + 89 -154.1943038563 0.198E-03 0.2603423672 0.0086913930 3032.2450 + 90 -154.1942863907 0.197E-03 0.2602178956 0.0086886610 3046.6042 + 92 -154.1942234829 0.198E-03 0.2598531740 0.0086777213 3052.1499 + 93 -154.1942798308 0.203E-03 0.2601689187 0.0086880569 3059.3118 + 94 -154.1942631075 0.200E-03 0.2600591058 0.0086851751 3078.6483 + 96 -154.1942272698 0.198E-03 0.2598442301 0.0086789852 3080.2997 + 97 -154.1942192387 0.196E-03 0.2597745280 0.0086782315 3133.1934 + 103 -154.1941865293 0.183E-03 0.2596341405 0.0086708971 3137.7731 + 104 -154.1942024256 0.180E-03 0.2597461733 0.0086730000 3175.2397 + 105 -154.1942417070 0.183E-03 0.2599710143 0.0086802616 3194.5758 + 107 -154.1942271214 0.180E-03 0.2599092727 0.0086769399 3196.4250 + 109 -154.1942172228 0.179E-03 0.2599005224 0.0086738160 3205.4226 + 110 -154.1942181154 0.178E-03 0.2599487937 0.0086728528 3225.8451 + 114 -154.1942217003 0.171E-03 0.2599673899 0.0086736354 3262.1401 + 115 -154.1942087644 0.170E-03 0.2598821638 0.0086715090 3291.2579 + 120 -154.1942191091 0.171E-03 0.2599564504 0.0086731246 3308.1935 + 122 -154.1942436431 0.170E-03 0.2601261511 0.0086765715 3327.6769 + 123 -154.1942698429 0.170E-03 0.2602534116 0.0086820069 3362.2504 + 125 -154.1942958089 0.169E-03 0.2603956134 0.0086867783 3368.8533 + 126 -154.1942810876 0.168E-03 0.2603374385 0.0086833362 3406.7249 + 128 -154.1943143142 0.167E-03 0.2605127754 0.0086896900 3445.9818 + 131 -154.1943209015 0.165E-03 0.2605738914 0.0086898843 3453.9644 + 132 -154.1943097410 0.164E-03 0.2605298306 0.0086873301 3475.7631 + 137 -154.1942692140 0.162E-03 0.2603084944 0.0086795022 3489.0815 + 139 -154.1942357217 0.159E-03 0.2601552195 0.0086723222 3492.8008 + 141 -154.1942702129 0.161E-03 0.2603392930 0.0086789442 3507.8058 + 143 -154.1942515723 0.161E-03 0.2602569584 0.0086748790 3546.2932 + 145 -154.1942643069 0.157E-03 0.2603658322 0.0086755464 3561.8862 + 147 -154.1942704207 0.156E-03 0.2603849162 0.0086771308 3580.3024 + 148 -154.1942747895 0.155E-03 0.2604208226 0.0086775651 3592.8214 + 152 -154.1942841146 0.155E-03 0.2604119086 0.0086812187 3641.7725 + 154 -154.1942703931 0.153E-03 0.2603486394 0.0086783487 3647.8344 + 155 -154.1942690854 0.152E-03 0.2603373029 0.0086781331 3663.3819 + 157 -154.1942579804 0.151E-03 0.2602701356 0.0086764343 3677.0665 + 159 -154.1942788337 0.149E-03 0.2603577195 0.0086811457 3688.2049 + 160 -154.1942978838 0.149E-03 0.2604514232 0.0086849645 3711.5701 + 162 -154.1943434110 0.151E-03 0.2607273333 0.0086927809 3732.8037 + 163 -154.1943475514 0.147E-03 0.2607541079 0.0086932963 3738.1486 + 165 -154.1943797147 0.147E-03 0.2608989331 0.0087001149 3756.0659 + 168 -154.1943622885 0.144E-03 0.2608153149 0.0086962073 3789.6764 + 172 -154.1943719943 0.142E-03 0.2609157416 0.0086968134 3839.0060 + 181 -154.1943493846 0.137E-03 0.2607670829 0.0086933304 3870.7585 + 182 -154.1943497206 0.136E-03 0.2607610160 0.0086935576 3872.6786 + 184 -154.1943410209 0.135E-03 0.2607050108 0.0086921070 3897.1674 + 186 -154.1943410166 0.134E-03 0.2606896533 0.0086924670 3905.3523 + 188 -154.1943288300 0.131E-03 0.2606079685 0.0086907059 3927.0052 + 189 -154.1943444405 0.132E-03 0.2607031515 0.0086934408 3949.1436 + 191 -154.1943497228 0.130E-03 0.2607516321 0.0086939050 3965.6951 + 193 -154.1943299283 0.128E-03 0.2606338956 0.0086905417 3975.8952 + 197 -154.1943381778 0.126E-03 0.2606849530 0.0086919613 3992.8286 + 198 -154.1943457445 0.125E-03 0.2607332478 0.0086930081 4019.1351 + 201 -154.1943511203 0.123E-03 0.2607726016 0.0086938170 4037.5962 + 207 -154.1943342888 0.120E-03 0.2606684036 0.0086911087 4063.7605 + 213 -154.1943114232 0.118E-03 0.2605489570 0.0086867563 4073.3259 + 215 -154.1943330563 0.118E-03 0.2606854815 0.0086903488 4084.3416 + 216 -154.1943164232 0.119E-03 0.2605773338 0.0086876990 4093.3245 + 218 -154.1943189270 0.118E-03 0.2605918800 0.0086882013 4099.5566 + 221 -154.1943478764 0.118E-03 0.2607810814 0.0086928320 4113.8015 + 222 -154.1943510753 0.117E-03 0.2608011756 0.0086934081 4115.8944 + 224 -154.1943600983 0.117E-03 0.2608694522 0.0086947001 4162.9194 + 228 -154.1943629660 0.116E-03 0.2609057910 0.0086947580 4169.1826 + 229 -154.1943643320 0.115E-03 0.2609314674 0.0086945589 4171.7709 + 230 -154.1943630597 0.115E-03 0.2609164875 0.0086944472 4183.6841 + 231 -154.1943653610 0.114E-03 0.2609201236 0.0086950923 4198.8351 + 232 -154.1943513696 0.114E-03 0.2608722279 0.0086914847 4206.6179 + 234 -154.1943632819 0.114E-03 0.2609503899 0.0086933488 4215.7121 + 237 -154.1943594687 0.113E-03 0.2609186567 0.0086929209 4217.9762 + 240 -154.1943566371 0.112E-03 0.2608902805 0.0086926965 4228.3877 + 242 -154.1943634028 0.111E-03 0.2609241229 0.0086940326 4239.0841 + 245 -154.1943692571 0.110E-03 0.2609735328 0.0086945720 4274.8736 + 248 -154.1943969770 0.109E-03 0.2611178417 0.0086999160 4277.4677 + 250 -154.1943885249 0.109E-03 0.2610628419 0.0086985626 4283.3772 + 254 -154.1943987524 0.108E-03 0.2611381420 0.0087000047 4296.7742 + 257 -154.1943946768 0.107E-03 0.2611210021 0.0086992517 4301.0794 + 258 -154.1944003958 0.107E-03 0.2611560214 0.0087002502 4317.5165 + 259 -154.1943881961 0.107E-03 0.2610820634 0.0086981534 4331.2441 + 263 -154.1943732817 0.106E-03 0.2609635795 0.0086964434 4340.9011 + 264 -154.1943703100 0.106E-03 0.2609478370 0.0086958990 4363.9251 + 267 -154.1943513192 0.106E-03 0.2608418767 0.0086924172 4384.4486 + 270 -154.1943562240 0.105E-03 0.2608683096 0.0086932555 4393.7031 + 272 -154.1943792085 0.106E-03 0.2609911136 0.0086976116 4414.5817 + 276 -154.1943690238 0.104E-03 0.2609518310 0.0086954434 4426.6653 + 281 -154.1943716495 0.102E-03 0.2609918126 0.0086953066 4443.6560 + 289 -154.1944021676 0.101E-03 0.2612088679 0.0086996083 4460.2241 + 290 -154.1943946861 0.101E-03 0.2611636355 0.0086983768 4476.1329 + 292 -154.1943969799 0.100E-03 0.2611770432 0.0086987463 4486.7311 + 294 -154.1943818468 0.100E-03 0.2610872680 0.0086960894 4530.6681 + 302 -154.1943636929 0.995E-04 0.2610202047 0.0086917860 4533.3787 + 306 -154.1943702227 0.990E-04 0.2610700037 0.0086926306 4562.3411 + 308 -154.1943750398 0.988E-04 0.2610929539 0.0086935902 4578.4169 + 312 -154.1943727208 0.979E-04 0.2610666845 0.0086934377 4585.2602 + 317 -154.1943868983 0.961E-04 0.2611431216 0.0086960944 4608.2034 + 322 -154.1943720011 0.950E-04 0.2610395033 0.0086938570 4615.8921 + 324 -154.1943668086 0.951E-04 0.2610107841 0.0086929228 4631.6091 + 328 -154.1943542779 0.949E-04 0.2609422728 0.0086905834 4633.4301 + 331 -154.1943495545 0.941E-04 0.2609122225 0.0086898277 4665.9254 + 335 -154.1943580720 0.934E-04 0.2609598422 0.0086913778 4671.1095 + 342 -154.1943643288 0.929E-04 0.2609704313 0.0086932527 4685.9071 + 343 -154.1943654894 0.926E-04 0.2609753748 0.0086934877 4726.0463 + 359 -154.1943523824 0.904E-04 0.2609288934 0.0086903996 4730.2379 + 362 -154.1943724549 0.909E-04 0.2610357447 0.0086941519 4739.1371 + 365 -154.1943815601 0.907E-04 0.2611023008 0.0086954921 4744.2243 +========== ================= =========== =============== =============== ================= + n_d = 14397155 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.469669 GB ] [ VIRT MEM : 18.946754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23331.758594 s ] [ CPU TIME: 1586418.869341 s ] <<<<< .. + +* Number of generators 14085845 + +.. >>>>> [ RES MEM : 12.469669 GB ] [ VIRT MEM : 18.946754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23331.789076 s ] [ CPU TIME: 1586418.899700 s ] <<<<< .. + +* Number of selectors 14085845 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9224932828477388 + +Summary at N_det = 14397155 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14790281 +# PT2 -0.04648618 0.00009016 +# rPT2 -0.04608539 0.00008939 +# +# E+PT2 -154.19438899 0.00009016 +# E+rPT2 -154.19398820 0.00008939 +# ============ ============================= + + N_det = 14397155 + N_states = 1 + N_sop = 452797 + + * State 1 + < S^2 > = 9.098534672688099E-012 + E = -154.147902808358 + Variance = 0.261155139102903 + PT norm = 9.325535123824927E-002 + PT2 = -4.648617667471381E-002 + rPT2 = -4.608539227106909E-002 + E+PT2 = -154.194388985032 +/- 9.016423514308610E-005 + E+rPT2 = -154.193988200629 +/- 8.938687675836094E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.268056051881 + Vee = 149.407616863071 + Vecp = 0.000000000000000E+000 + T = 154.262716773407 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0501 -154.20101565 + -0.0531 -154.20037829 + -0.0561 -154.20078433 + -0.0603 -154.19996931 + -0.0652 -154.20009028 + -0.0711 -154.20043976 + -0.0811 -154.20135532 + =========== =================== + +* Number of unique beta determinants 1634254 +* Number of unique alpha determinants 1634254 + +.. >>>>> [ RES MEM : 15.601154 GB ] [ VIRT MEM : 24.903221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26177.045347 s ] [ CPU TIME: 1783980.188860 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 28794338 +* Number of threads for diagonalization 72 +* Memory(Gb) 43.01511194929481 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1479028084 0.000000 0.129E-02 + 2 -154.1539447264 0.000000 0.155E-03 + 3 -154.1541116781 0.000000 0.175E-04 + 4 -154.1541383127 0.000000 0.159E-05 + 5 -154.1541419064 0.000000 0.378E-06 + 6 -154.1541427569 0.000000 0.606E-07 + 7 -154.1541429456 0.000000 0.208E-07 + 8 -154.1541430587 0.000000 0.191E-07 + 9 -154.1541431291 0.000000 0.614E-08 + 10 -154.1541431461 0.000000 0.111E-08 + 11 -154.1541431493 0.000000 0.214E-09 + 12 -154.1541431499 0.000000 0.378E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 46.061779 GB ] [ VIRT MEM : 57.909092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60181.765394 s ] [ CPU TIME: 4139559.939165 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.383381 GB ] [ VIRT MEM : 24.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60184.814818 s ] [ CPU TIME: 4139567.711997 s ] <<<<< .. + +* Energy of state 1 -154.1541431498547 +* S^2 of state 1 0.3336730413766343E-10 +* Saved determinants 28794338 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.482727 GB ] [ VIRT MEM : 23.250038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60532.528619 s ] [ CPU TIME: 4143957.035635 s ] <<<<< .. + +* Number of generators 28224403 + +.. >>>>> [ RES MEM : 15.482727 GB ] [ VIRT MEM : 23.250038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60532.591935 s ] [ CPU TIME: 4143961.583937 s ] <<<<< .. + +* Number of selectors 28224403 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1541431498547 + +.. >>>>> [ RES MEM : 20.142048 GB ] [ VIRT MEM : 26.425392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60555.397906 s ] [ CPU TIME: 4144938.676348 s ] <<<<< .. + +* Number of generators 28224403 + +.. >>>>> [ RES MEM : 20.142048 GB ] [ VIRT MEM : 26.425392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60555.458796 s ] [ CPU TIME: 4144938.737032 s ] <<<<< .. + +* Number of selectors 28224403 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 28529656 +* Number of fragmented tasks 8016 +* Number of threads for PT2 72 +* Memory (Gb) 12.08732391078025 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1950280207 0.334E-03 0.2340645850 0.0075217024 1076.2205 + 4 -154.1950105837 0.177E-03 0.2333431309 0.0075408625 1305.2875 + 5 -154.1950196708 0.222E-03 0.2339140588 0.0075192274 1429.3071 + 6 -154.1949463948 0.136E-03 0.2336240029 0.0074992503 1680.7645 + 7 -154.1952029077 0.280E-03 0.2350281788 0.0075463075 1753.5965 + 8 -154.1951117668 0.273E-03 0.2345103622 0.0075309992 2007.8728 + 9 -154.1949698404 0.306E-03 0.2334446985 0.0075123498 2168.7314 + 11 -154.1950880432 0.289E-03 0.2337662255 0.0075424455 2224.9486 + 12 -154.1951054988 0.302E-03 0.2338113075 0.0075464617 2306.3775 + 13 -154.1956413861 0.597E-03 0.2367358146 0.0076475757 2309.7616 + 14 -154.1955953017 0.554E-03 0.2365014928 0.0076379463 2482.0845 + 15 -154.1952731186 0.611E-03 0.2348104365 0.0075746910 2578.2405 + 17 -154.1953271401 0.564E-03 0.2350607049 0.0075856670 2640.5135 + 18 -154.1952147601 0.543E-03 0.2343930697 0.0075650900 2731.5334 + 19 -154.1952767014 0.522E-03 0.2346130212 0.0075801064 2877.7114 + 20 -154.1950888118 0.530E-03 0.2335972119 0.0075446523 3017.7134 + 23 -154.1950945405 0.470E-03 0.2335752420 0.0075474010 3063.9791 + 24 -154.1950825002 0.450E-03 0.2333811711 0.0075484652 3196.8705 + 26 -154.1952077503 0.427E-03 0.2340225029 0.0075740280 3212.1248 + 27 -154.1952927853 0.419E-03 0.2346638964 0.0075847585 3329.5905 + 28 -154.1952358415 0.404E-03 0.2345261273 0.0075689246 3477.5486 + 29 -154.1953221981 0.400E-03 0.2351260091 0.0075808640 3537.0615 + 30 -154.1953606229 0.388E-03 0.2354839824 0.0075838037 3633.3532 + 31 -154.1953018249 0.380E-03 0.2350748921 0.0075761658 3737.5235 + 32 -154.1953259354 0.364E-03 0.2352027774 0.0075813757 3798.8564 + 33 -154.1953497737 0.354E-03 0.2354975025 0.0075812134 3830.6865 + 34 -154.1953137751 0.345E-03 0.2352633976 0.0075755008 3957.6985 + 35 -154.1953108521 0.322E-03 0.2354359408 0.0075679103 3990.7056 + 36 -154.1952921265 0.313E-03 0.2352301194 0.0075676266 4035.0936 + 37 -154.1954425923 0.340E-03 0.2361427366 0.0075930407 4070.9745 + 39 -154.1954940786 0.328E-03 0.2365181279 0.0076007416 4173.9655 + 41 -154.1954568249 0.319E-03 0.2362407408 0.0075967064 4273.9890 + 42 -154.1954673481 0.311E-03 0.2362469460 0.0076008614 4336.4249 + 43 -154.1954064380 0.305E-03 0.2359527075 0.0075887265 4396.4876 + 44 -154.1954419566 0.300E-03 0.2360874272 0.0075968735 4461.7095 + 45 -154.1954186396 0.294E-03 0.2359479409 0.0075929460 4512.4689 + 47 -154.1953172023 0.301E-03 0.2353802542 0.0075749135 4582.8353 + 48 -154.1953867452 0.303E-03 0.2356866647 0.0075899965 4594.4274 + 50 -154.1953939091 0.297E-03 0.2356463525 0.0075948134 4671.7593 + 51 -154.1954246820 0.293E-03 0.2358469032 0.0075995926 4722.9185 + 52 -154.1953584404 0.282E-03 0.2354837503 0.0075876248 4759.8405 + 54 -154.1952898784 0.277E-03 0.2351132778 0.0075747002 4836.3574 + 58 -154.1952739882 0.260E-03 0.2350401019 0.0075714863 4990.9484 + 63 -154.1953836319 0.245E-03 0.2358387703 0.0075866787 5078.9349 + 67 -154.1953140849 0.229E-03 0.2354725899 0.0075736454 5166.4365 + 74 -154.1952426764 0.219E-03 0.2351820851 0.0075579470 5221.7775 + 75 -154.1952109862 0.218E-03 0.2349456362 0.0075539690 5254.6959 + 77 -154.1951940035 0.215E-03 0.2348053155 0.0075521409 5266.4608 + 78 -154.1951917061 0.213E-03 0.2347617681 0.0075526269 5282.5501 + 80 -154.1951590915 0.210E-03 0.2345481494 0.0075475836 5319.8418 + 81 -154.1951297837 0.209E-03 0.2343811823 0.0075423875 5361.5443 + 84 -154.1951638778 0.208E-03 0.2345810504 0.0075488169 5418.8823 + 85 -154.1951594876 0.206E-03 0.2345688227 0.0075479534 5422.5425 + 86 -154.1951648001 0.204E-03 0.2346039079 0.0075486290 5426.6411 + 87 -154.1951802968 0.202E-03 0.2347034787 0.0075512913 5488.7530 + 89 -154.1952177556 0.198E-03 0.2349351261 0.0075574953 5521.9372 + 91 -154.1952564857 0.197E-03 0.2351368084 0.0075648768 5538.2531 + 92 -154.1952422543 0.195E-03 0.2350502153 0.0075625094 5571.1639 + 93 -154.1952676008 0.195E-03 0.2351932805 0.0075669241 5586.9429 + 95 -154.1952349289 0.192E-03 0.2349916570 0.0075615827 5594.0491 + 96 -154.1952276508 0.190E-03 0.2349686147 0.0075595877 5629.9035 + 97 -154.1952090205 0.189E-03 0.2348665332 0.0075562097 5642.1393 + 98 -154.1951764838 0.189E-03 0.2346713317 0.0075507178 5721.7883 + 103 -154.1952251294 0.181E-03 0.2348616651 0.0075619202 5728.6662 + 104 -154.1952211359 0.180E-03 0.2348398215 0.0075611346 5734.3211 + 105 -154.1952130426 0.178E-03 0.2347964628 0.0075595631 5792.9812 + 107 -154.1952017796 0.176E-03 0.2347127627 0.0075580743 5806.7857 + 109 -154.1952269374 0.171E-03 0.2348087732 0.0075639232 5838.7956 + 111 -154.1952403419 0.168E-03 0.2349016326 0.0075660351 5851.7054 + 112 -154.1952176387 0.168E-03 0.2347668174 0.0075620917 5865.0697 + 113 -154.1952221279 0.167E-03 0.2347910123 0.0075630835 5875.0474 + 114 -154.1952024670 0.167E-03 0.2346571689 0.0075600361 5930.3952 + 117 -154.1952097292 0.165E-03 0.2346783866 0.0075617726 5935.6372 + 118 -154.1951846390 0.161E-03 0.2344886498 0.0075585413 5938.7586 + 120 -154.1951877410 0.159E-03 0.2344896554 0.0075595213 6011.9030 + 123 -154.1951823756 0.157E-03 0.2344492968 0.0075588009 6042.5106 + 124 -154.1951548956 0.155E-03 0.2343097959 0.0075532596 6067.1637 + 125 -154.1951560492 0.154E-03 0.2343088884 0.0075535780 6133.3857 + 126 -154.1951225333 0.157E-03 0.2341202341 0.0075475713 6137.7634 + 128 -154.1951211499 0.156E-03 0.2341045691 0.0075476964 6195.9757 + 131 -154.1951064281 0.156E-03 0.2340017722 0.0075457165 6219.9571 + 134 -154.1951105585 0.153E-03 0.2340400509 0.0075459846 6253.7465 + 136 -154.1950782726 0.151E-03 0.2339005318 0.0075388103 6261.3604 + 137 -154.1950793144 0.150E-03 0.2338952828 0.0075392659 6277.7974 + 138 -154.1950700736 0.149E-03 0.2338313922 0.0075379549 6306.8679 + 139 -154.1950710997 0.148E-03 0.2338361046 0.0075380922 6335.0096 + 141 -154.1951345752 0.152E-03 0.2342370132 0.0075484222 6355.2387 + 143 -154.1951564861 0.152E-03 0.2343579496 0.0075527236 6402.0649 + 146 -154.1951850697 0.147E-03 0.2345479215 0.0075568144 6449.8985 + 147 -154.1951826879 0.146E-03 0.2345269820 0.0075564615 6477.1754 + 148 -154.1952008935 0.146E-03 0.2346050150 0.0075605138 6481.1730 + 149 -154.1951813242 0.147E-03 0.2344932041 0.0075569583 6494.6700 + 152 -154.1952036347 0.147E-03 0.2346498867 0.0075599424 6526.2558 + 153 -154.1952100646 0.146E-03 0.2346888422 0.0075611815 6554.9307 + 154 -154.1951934030 0.146E-03 0.2346141009 0.0075576947 6592.8095 + 155 -154.1952095524 0.146E-03 0.2346750602 0.0075613557 6615.0846 + 156 -154.1952061346 0.145E-03 0.2346416134 0.0075611232 6628.1705 + 157 -154.1952174590 0.144E-03 0.2347146121 0.0075629952 6682.4986 + 160 -154.1952372676 0.143E-03 0.2348525759 0.0075658013 6685.2185 + 161 -154.1952511812 0.143E-03 0.2349278635 0.0075684878 6711.7295 + 165 -154.1952851282 0.143E-03 0.2351471522 0.0075739296 6754.5025 + 167 -154.1952851356 0.142E-03 0.2351683292 0.0075732776 6802.5946 + 168 -154.1952953891 0.142E-03 0.2352284260 0.0075750787 6810.8455 + 169 -154.1952833974 0.142E-03 0.2351754363 0.0075726091 6865.4436 + 172 -154.1952991819 0.140E-03 0.2352482424 0.0075758999 6875.8395 + 173 -154.1952964442 0.139E-03 0.2352469000 0.0075749235 6880.8538 + 174 -154.1952867519 0.139E-03 0.2351815589 0.0075735735 6906.5875 + 175 -154.1952757874 0.138E-03 0.2351151338 0.0075716571 6916.0026 + 176 -154.1952694529 0.138E-03 0.2350943905 0.0075701485 6954.5116 + 177 -154.1952556439 0.138E-03 0.2350128584 0.0075677392 6966.3215 + 181 -154.1952775712 0.134E-03 0.2351140606 0.0075722964 6977.6322 + 182 -154.1952747394 0.133E-03 0.2350938758 0.0075719880 7019.9304 + 186 -154.1952859117 0.131E-03 0.2351264502 0.0075748523 7031.4376 + 188 -154.1952856378 0.129E-03 0.2351187227 0.0075750736 7100.9856 + 190 -154.1953180763 0.130E-03 0.2352888896 0.0075812408 7110.4565 + 192 -154.1953411527 0.128E-03 0.2354542947 0.0075847311 7123.0755 + 193 -154.1953306625 0.128E-03 0.2354105019 0.0075824522 7132.9685 + 194 -154.1953176140 0.128E-03 0.2353309843 0.0075802140 7182.5898 + 198 -154.1953070811 0.125E-03 0.2352473480 0.0075788727 7220.8260 + 201 -154.1953116251 0.124E-03 0.2352724223 0.0075797723 7223.3481 + 202 -154.1953029929 0.124E-03 0.2352185469 0.0075783759 7233.3744 + 203 -154.1953032139 0.123E-03 0.2352156794 0.0075785124 7243.3456 + 205 -154.1952767679 0.123E-03 0.2350338959 0.0075744971 7249.9521 + 207 -154.1952665884 0.122E-03 0.2349914279 0.0075722343 7306.6935 + 213 -154.1952382128 0.120E-03 0.2348042432 0.0075678350 7311.7924 + 215 -154.1952370409 0.119E-03 0.2348010411 0.0075675238 7320.8664 + 216 -154.1952285670 0.119E-03 0.2347630292 0.0075657333 7338.4564 + 217 -154.1952528566 0.121E-03 0.2349034338 0.0075700309 7353.0533 + 218 -154.1952646261 0.121E-03 0.2349649843 0.0075723649 7378.9748 + 220 -154.1952673027 0.120E-03 0.2349668787 0.0075731982 7407.3084 + 221 -154.1952643907 0.120E-03 0.2349484586 0.0075727770 7438.6886 + 222 -154.1952711089 0.119E-03 0.2349852865 0.0075740710 7439.7598 + 226 -154.1952826727 0.117E-03 0.2350640506 0.0075757853 7488.2276 + 228 -154.1952564966 0.117E-03 0.2349035219 0.0075713862 7491.4296 + 230 -154.1952497649 0.117E-03 0.2348503551 0.0075705391 7523.8757 + 232 -154.1952432424 0.115E-03 0.2348024855 0.0075695855 7542.6326 + 234 -154.1952468082 0.114E-03 0.2348296984 0.0075700112 7545.6047 + 235 -154.1952403456 0.114E-03 0.2347949756 0.0075688513 7570.6468 + 236 -154.1952475945 0.114E-03 0.2348336157 0.0075702408 7577.1595 + 242 -154.1952402145 0.112E-03 0.2348134909 0.0075681592 7618.8366 + 245 -154.1952259544 0.111E-03 0.2347514370 0.0075651812 7629.6602 + 247 -154.1952178656 0.111E-03 0.2346910708 0.0075640999 7675.6795 + 248 -154.1952221808 0.110E-03 0.2347238513 0.0075645992 7691.7780 + 252 -154.1952257672 0.108E-03 0.2347487437 0.0075652355 7712.8354 + 258 -154.1952328237 0.108E-03 0.2347816931 0.0075667870 7735.6365 + 259 -154.1952282433 0.107E-03 0.2347626194 0.0075657359 7768.4954 + 260 -154.1952269276 0.107E-03 0.2347479413 0.0075657111 7786.4655 + 263 -154.1952478451 0.107E-03 0.2348796492 0.0075691082 7844.2145 + 267 -154.1952073143 0.108E-03 0.2346014324 0.0075631599 7847.3630 + 268 -154.1952091795 0.107E-03 0.2346174450 0.0075633115 7863.4665 + 269 -154.1952285016 0.108E-03 0.2347377171 0.0075664927 7873.2112 + 271 -154.1952328172 0.108E-03 0.2347606942 0.0075672762 7889.6215 + 272 -154.1952304213 0.107E-03 0.2347510467 0.0075667619 7909.9674 + 276 -154.1952222506 0.106E-03 0.2347162595 0.0075650707 7943.3455 + 278 -154.1952074671 0.106E-03 0.2346305702 0.0075623725 7949.9227 + 280 -154.1952173059 0.107E-03 0.2346923191 0.0075639154 7997.4470 + 287 -154.1951899059 0.105E-03 0.2345068173 0.0075598743 8041.4921 + 292 -154.1951980975 0.105E-03 0.2345558888 0.0075611656 8054.7447 + 294 -154.1952058756 0.105E-03 0.2345911130 0.0075627668 8075.3214 + 297 -154.1951950234 0.104E-03 0.2345334971 0.0075607127 8131.6496 + 298 -154.1952045953 0.104E-03 0.2345858496 0.0075625217 8140.5424 + 303 -154.1952457425 0.107E-03 0.2348282991 0.0075696381 8169.9865 + 307 -154.1952409882 0.106E-03 0.2348182972 0.0075683209 8195.5518 + 310 -154.1952350698 0.105E-03 0.2347928602 0.0075670738 8223.3420 + 312 -154.1952190460 0.105E-03 0.2347090010 0.0075640267 8285.0666 + 317 -154.1952260019 0.104E-03 0.2347459973 0.0075652457 8287.7826 + 322 -154.1952351800 0.103E-03 0.2347786680 0.0075673968 8303.6170 + 327 -154.1952500498 0.102E-03 0.2348746294 0.0075697392 8304.7245 + 328 -154.1952484223 0.102E-03 0.2348631031 0.0075694892 8342.6294 + 329 -154.1952380678 0.102E-03 0.2348025748 0.0075677158 8367.0945 + 331 -154.1952334599 0.101E-03 0.2347776149 0.0075669196 8391.2614 + 340 -154.1952158823 0.998E-04 0.2346896222 0.0075634430 8410.0314 + 342 -154.1952029209 0.997E-04 0.2346092343 0.0075613077 8425.4416 + 344 -154.1952058934 0.993E-04 0.2346196481 0.0075620154 8444.9629 + 346 -154.1952059111 0.988E-04 0.2346132146 0.0075622195 8473.3545 + 350 -154.1951895717 0.982E-04 0.2345131405 0.0075594535 8502.7998 + 359 -154.1951791513 0.971E-04 0.2344974631 0.0075566893 8521.2442 + 361 -154.1951791497 0.970E-04 0.2345027613 0.0075565255 8540.0598 + 364 -154.1951816125 0.965E-04 0.2345207254 0.0075568835 8541.7947 + 367 -154.1951874047 0.960E-04 0.2345429930 0.0075581979 8584.8444 + 369 -154.1951868720 0.956E-04 0.2345441402 0.0075579471 8591.0258 + 371 -154.1951748563 0.956E-04 0.2344729968 0.0075558583 8635.9065 + 379 -154.1951757620 0.946E-04 0.2344664359 0.0075563544 8684.1353 + 385 -154.1951635683 0.939E-04 0.2343938229 0.0075542486 8686.2989 + 387 -154.1951662647 0.938E-04 0.2344158773 0.0075545639 8720.4555 + 388 -154.1951629603 0.936E-04 0.2343916312 0.0075541002 8738.2382 + 393 -154.1951667713 0.928E-04 0.2344273852 0.0075543700 8756.8466 + 397 -154.1951835901 0.923E-04 0.2345042270 0.0075578656 8760.0924 + 398 -154.1951825375 0.921E-04 0.2344999895 0.0075576133 8812.4185 + 403 -154.1951616208 0.917E-04 0.2343706698 0.0075541290 8820.9295 + 405 -154.1951585158 0.913E-04 0.2343471390 0.0075536614 8842.3306 + 411 -154.1951600913 0.907E-04 0.2343709695 0.0075535851 8856.4276 + 415 -154.1951478676 0.907E-04 0.2343082389 0.0075512702 8859.4141 + 418 -154.1951445530 0.901E-04 0.2342916722 0.0075506001 8891.3041 + 422 -154.1951543741 0.905E-04 0.2343531772 0.0075522015 8900.2696 + 424 -154.1951569835 0.902E-04 0.2343747165 0.0075525292 8905.4168 + 425 -154.1951640074 0.903E-04 0.2344155094 0.0075537530 8941.4524 + 430 -154.1951592245 0.901E-04 0.2343791676 0.0075531362 8945.5875 + 432 -154.1951563400 0.897E-04 0.2343592441 0.0075526927 8981.2214 + 440 -154.1951507397 0.893E-04 0.2343382004 0.0075514184 9003.4018 + 441 -154.1951588389 0.894E-04 0.2343876874 0.0075527787 9007.0754 + 445 -154.1951668477 0.892E-04 0.2344308232 0.0075543037 9010.7125 + 452 -154.1951565014 0.883E-04 0.2343804686 0.0075522599 9046.6225 + 453 -154.1951538435 0.881E-04 0.2343610022 0.0075518731 9056.2048 + 454 -154.1951549421 0.879E-04 0.2343655534 0.0075521055 9066.6356 + 457 -154.1951599773 0.878E-04 0.2343953187 0.0075530035 9080.1285 + 467 -154.1951567529 0.869E-04 0.2343826272 0.0075523723 9105.3292 + 474 -154.1951361004 0.862E-04 0.2342748502 0.0075483389 9138.8067 + 479 -154.1951257005 0.857E-04 0.2342067603 0.0075467405 9178.0902 + 481 -154.1951279301 0.853E-04 0.2342185284 0.0075471568 9179.2945 + 484 -154.1951295833 0.853E-04 0.2342235545 0.0075475513 9213.4177 + 489 -154.1951232273 0.846E-04 0.2341679159 0.0075468780 9221.7066 + 494 -154.1951205801 0.843E-04 0.2341480052 0.0075464852 9230.8471 + 502 -154.1951292130 0.836E-04 0.2341952162 0.0075480646 9250.3838 + 507 -154.1951236542 0.820E-04 0.2341695128 0.0075469123 9275.4194 + 511 -154.1951261476 0.819E-04 0.2341795231 0.0075474990 9276.5042 + 512 -154.1951281276 0.818E-04 0.2341899939 0.0075478718 9352.8343 +========== ================= =========== =============== =============== ================= + n_d = 28794338 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.018990 GB ] [ VIRT MEM : 35.909210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70018.127232 s ] [ CPU TIME: 4809427.250627 s ] <<<<< .. + +* Number of generators 28224403 + +.. >>>>> [ RES MEM : 24.018990 GB ] [ VIRT MEM : 35.909210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70018.185670 s ] [ CPU TIME: 4809427.308870 s ] <<<<< .. + +* Number of selectors 28224403 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9316443992214242 + +Summary at N_det = 28794338 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15414315 +# PT2 -0.04101019 0.00008051 +# rPT2 -0.04070278 0.00007991 +# +# E+PT2 -154.19515334 0.00008051 +# E+rPT2 -154.19484593 0.00007991 +# ============ ============================= + + N_det = 28794338 + N_states = 1 + N_sop = 888723 + + * State 1 + < S^2 > = 3.336730413766343E-011 + E = -154.154143149855 + Variance = 0.234331281178703 + PT norm = 8.690531324231152E-002 + PT2 = -4.101019028170930E-002 + rPT2 = -4.070278116465158E-002 + E+PT2 = -154.195153340136 +/- 8.050860325330442E-005 + E+rPT2 = -154.194845931019 +/- 7.990511718138814E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.269445943433 + Vee = 149.390109081722 + Vecp = 0.000000000000000E+000 + T = 154.275374104812 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0461 -154.20133200 + -0.0501 -154.20121443 + -0.0531 -154.20087912 + -0.0561 -154.20097194 + -0.0603 -154.20045266 + -0.0652 -154.20040786 + -0.0711 -154.20057540 + =========== =================== + +* Number of unique beta determinants 2543244 +* Number of unique alpha determinants 2543244 + +.. >>>>> [ RES MEM : 29.127171 GB ] [ VIRT MEM : 40.093536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81448.654105 s ] [ CPU TIME: 5598093.601552 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 57588710 +* Number of threads for diagonalization 72 +* Memory(Gb) 83.88760199025273 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1541431505 0.000000 0.162E-02 + 2 -154.1618299167 0.000000 0.236E-03 + 3 -154.1620851656 0.000000 0.257E-04 + 4 -154.1621276883 0.000000 0.258E-05 + 5 -154.1621336920 0.000000 0.663E-06 + 6 -154.1621352345 0.000000 0.128E-06 + 7 -154.1621357015 0.000000 0.568E-07 + 8 -154.1621360244 0.000000 0.453E-07 + 9 -154.1621362071 0.000000 0.160E-07 + 10 -154.1621362513 0.000000 0.373E-08 + 11 -154.1621362618 0.000000 0.898E-09 + 12 -154.1621362643 0.000000 0.239E-09 + 13 -154.1621362650 0.000000 0.649E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 92.636299 GB ] [ VIRT MEM : 106.171677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230086.333150 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.705044 GB ] [ VIRT MEM : 39.664333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230092.998750 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1621362649904 +* S^2 of state 1 0.2874014550452272E-10 +* Saved determinants 57588710 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.005802 GB ] [ VIRT MEM : 34.324760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230797.788961 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56499068 + +.. >>>>> [ RES MEM : 28.005802 GB ] [ VIRT MEM : 34.324760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230797.915674 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56499068 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1621362649904 + +.. >>>>> [ RES MEM : 38.004009 GB ] [ VIRT MEM : 44.340885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230847.401249 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56499068 + +.. >>>>> [ RES MEM : 38.004009 GB ] [ VIRT MEM : 44.340885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230847.522333 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56499068 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 56809173 +* Number of fragmented tasks 8245 +* Number of threads for PT2 72 +* Memory (Gb) 14.99843061104417 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1952229713 0.223E-02 0.1923317935 0.0060007765 1904.8312 + 4 -154.1953525545 0.141E-02 0.1933195831 0.0060151665 2248.9948 + 5 -154.1948886453 0.128E-02 0.1904231760 0.0059375443 2680.0776 + 6 -154.1952406121 0.111E-02 0.1935434765 0.0059688953 3010.8584 + 7 -154.1961249388 0.134E-02 0.1990519977 0.0061126547 3320.2748 + 8 -154.1958211288 0.118E-02 0.1974722127 0.0060549735 3683.8435 + 9 -154.1959743943 0.105E-02 0.1982099773 0.0060852731 3968.1425 + 10 -154.1961121591 0.978E-03 0.1989123105 0.0061126619 4048.9217 + 11 -154.1961188746 0.875E-03 0.1986921430 0.0061197428 4166.1363 + 12 -154.1962419029 0.819E-03 0.1994118527 0.0061425319 4315.6681 + 13 -154.1961646781 0.752E-03 0.1991955115 0.0061255383 4384.3711 + 14 -154.1961297343 0.696E-03 0.1989907782 0.0061198758 4678.3027 + 15 -154.1959524354 0.682E-03 0.1978980896 0.0060891155 4851.8538 + 18 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0.722E-04 0.1991760885 0.0061022357 18798.8514 + 768 -154.1961000242 0.719E-04 0.1991566213 0.0061016594 18868.4445 + 772 -154.1960993697 0.717E-04 0.1991554629 0.0061015146 18927.9055 + 786 -154.1960872184 0.711E-04 0.1990913731 0.0060992214 18931.7256 + 793 -154.1960733883 0.701E-04 0.1990041784 0.0060969543 18939.6887 + 795 -154.1960806664 0.702E-04 0.1990507439 0.0060981366 18950.8175 + 796 -154.1960792240 0.701E-04 0.1990414352 0.0060978910 19023.2793 + 814 -154.1960609965 0.694E-04 0.1989151790 0.0060951084 19030.2275 + 817 -154.1960691975 0.694E-04 0.1989633813 0.0060965002 19103.7085 + 832 -154.1960797721 0.691E-04 0.1990222867 0.0060984093 19129.9156 + 833 -154.1960818493 0.690E-04 0.1990397945 0.0060986453 19151.9532 + 835 -154.1960820010 0.688E-04 0.1990434631 0.0060986050 19160.8530 + 839 -154.1960749280 0.689E-04 0.1989980883 0.0060974785 19187.8883 + 849 -154.1960792826 0.683E-04 0.1990324746 0.0060980214 19189.7546 + 851 -154.1960755993 0.682E-04 0.1990106595 0.0060973853 19247.0005 + 866 -154.1960719464 0.671E-04 0.1989961801 0.0060966672 19263.4452 + 867 -154.1960720981 0.670E-04 0.1989987658 0.0060966415 19411.4507 +========== ================= =========== =============== =============== ================= + n_d = 57588710 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.593239 GB ] [ VIRT MEM : 52.921429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250482.996884 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56499068 + +.. >>>>> [ RES MEM : 42.593239 GB ] [ VIRT MEM : 52.921429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250483.114159 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56499068 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9434363558613338 + +Summary at N_det = 57588710 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16213626 +# PT2 -0.03394518 0.00006607 +# rPT2 -0.03373943 0.00006567 +# +# E+PT2 -154.19608144 0.00006607 +# E+rPT2 -154.19587570 0.00006567 +# ============ ============================= + + N_det = 57588710 + N_states = 1 + N_sop = 1849772 + + * State 1 + < S^2 > = 2.874014550452272E-011 + E = -154.162136264990 + Variance = 0.199059530432476 + PT norm = 7.809029372325781E-002 + PT2 = -3.394517846468407E-002 + rPT2 = -3.373943223628506E-002 + E+PT2 = -154.196081443455 +/- 6.607099577474251E-005 + E+rPT2 = -154.195875697227 +/- 6.567053070718180E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.274572005118 + Vee = 149.369928154230 + Vecp = 0.000000000000000E+000 + T = 154.292687978853 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0407 -154.20086521 + -0.0461 -154.20103590 + -0.0501 -154.20105894 + -0.0531 -154.20092470 + -0.0561 -154.20096600 + -0.0603 -154.20067298 + -0.0652 -154.20060375 + =========== =================== + +* Number of unique beta determinants 4028740 +* Number of unique alpha determinants 4028740 + +.. >>>>> [ RES MEM : 55.681213 GB ] [ VIRT MEM : 69.480000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295143.909445 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 115177424 +* Number of threads for diagonalization 72 +* Memory(Gb) 113.1619345135987 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.scf.out b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.scf.out new file mode 100644 index 0000000..67e99f6 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/singlet_only/CBD_D4h.scf.out @@ -0,0 +1,322 @@ +Date: 25/02/2021 15:57:13 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.166:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001265 s ] [ CPU TIME: 0.061632 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019421 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041096 s ] [ CPU TIME: 1.099752 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079056 s ] [ CPU TIME: 3.329997 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082698 s ] [ CPU TIME: 3.532705 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085832 s ] [ CPU TIME: 3.704164 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088426 s ] [ CPU TIME: 3.850716 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092116 s ] [ CPU TIME: 4.068871 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101045 s ] [ CPU TIME: 4.604088 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103394 s ] [ CPU TIME: 4.745250 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105862 s ] [ CPU TIME: 4.893494 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107992 s ] [ CPU TIME: 5.021053 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + * mo_label Natural +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148215 s ] [ CPU TIME: 7.483478 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161436 s ] [ CPU TIME: 8.314888 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162082 s ] [ CPU TIME: 8.356069 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164284 s ] [ CPU TIME: 8.496247 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168824 s ] [ CPU TIME: 8.784930 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169089 s ] [ CPU TIME: 8.802376 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179190 s ] [ CPU TIME: 9.458035 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179943 s ] [ CPU TIME: 9.506799 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204569 s ] [ CPU TIME: 11.104666 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205625 s ] [ CPU TIME: 11.174003 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206350 s ] [ CPU TIME: 11.221505 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 94.6164210000000 s + wall time : 1.66338396072388 s ( x 56.8818885080655 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.090820 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.905022 s ] [ CPU TIME: 108.287624 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.908129 s ] [ CPU TIME: 108.499862 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.908732 s ] [ CPU TIME: 108.543017 s ] <<<<< .. + +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.909321 s ] [ CPU TIME: 108.584226 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096439 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.913368 s ] [ CPU TIME: 108.858900 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.915094 s ] [ CPU TIME: 108.979361 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.915675 s ] [ CPU TIME: 109.022658 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.916253 s ] [ CPU TIME: 109.063028 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.916597 s ] [ CPU TIME: 109.087699 s ] <<<<< .. + + Energy of the guess = -153.592494457380 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5987217676 -0.0062273102 0.0133197488 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097614 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.945314 s ] [ CPU TIME: 111.112150 s ] <<<<< .. + + 2 -153.5992824337 -0.0005606661 0.0078347388 0.0000000000 2 + 3 -153.5993776290 -0.0000951953 0.0015886613 0.0000000000 3 + 4 -153.5993880455 -0.0000104165 0.0007629363 0.0000000000 4 + 5 -153.5993889279 -0.0000008824 0.0009336588 0.5000000000 0 + 6 -153.5993891642 -0.0000002363 0.0003641939 0.2500000000 1 + 7 -153.5993893362 -0.0000001720 0.0002601073 0.1250000000 0 + 8 -153.5993894435 -0.0000001073 0.0001632576 0.0625000000 1 + 9 -153.5993894920 -0.0000000485 0.0000887620 0.0312500000 0 + 10 -153.5993895080 -0.0000000160 0.0000434039 0.0156250000 1 + 11 -153.5993895122 -0.0000000042 0.0000199080 0.0078125000 0 + 12 -153.5993895131 -0.0000000010 0.0000088613 0.0039062500 1 + 13 -153.5993895133 -0.0000000002 0.0000038964 0.0019531250 0 + 14 -153.5993895134 -0.0000000001 0.0000017098 0.0009765625 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.106014 GB ] [ VIRT MEM : 5.381985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.739439 s ] [ CPU TIME: 264.494423 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2582130946 + 2 -11.2574240072 + 3 -11.2571941956 + 4 -11.2564072128 + 5 -1.1810996245 + 6 -0.8822360493 + 7 -0.8765088405 + 8 -0.7110172253 + 9 -0.7097073765 + 10 -0.5532129506 + 11 -0.5256078237 + 12 -0.5186931373 + 13 -0.4774934116 + 14 -0.2324521379 + 15 0.0308221938 + 16 0.0808020420 + 17 0.0855868947 + 18 0.0859006852 + 19 0.1015333414 + 20 0.1321082597 + 21 0.1395711936 + 22 0.1621306674 + 23 0.1688031075 + 24 0.1697768657 + 25 0.1699054569 + 26 0.1750246246 + 27 0.1806473161 + 28 0.2192980389 + 29 0.2496253245 + 30 0.2519489163 + 31 0.2897501924 + 32 0.3032290587 + 33 0.3457429134 + 34 0.3823556963 + 35 0.3908669182 + 36 0.4019256373 + 37 0.4489030081 + 38 0.4577706319 + 39 0.5239537161 + 40 0.7807131525 + 41 0.8095479261 + 42 0.8798441866 + 43 0.9198550877 + 44 0.9369594832 + 45 0.9396365732 + 46 0.9506152482 + 47 0.9540460942 + 48 0.9938005865 + 49 1.0279727987 + 50 1.0860989046 + 51 1.1282348178 + 52 1.1331848125 + 53 1.1544274755 + 54 1.2354160165 + 55 1.2492299272 + 56 1.2615738092 + 57 1.4862945471 + 58 1.4884985435 + 59 1.4897279716 + 60 1.5624841606 + 61 1.5828332210 + 62 1.8064646995 + 63 1.8094997708 + 64 1.8900274429 + 65 1.9029415940 + 66 2.1567138149 + 67 2.2903172338 + 68 2.2934627129 + 69 2.2966233785 + 70 2.4888394167 + 71 2.4947235453 + 72 2.6322451118 + 73 2.7388076230 + 74 2.7476782117 + 75 2.7483537237 + 76 2.9866336728 + 77 2.9898930806 + 78 2.9938802533 + 79 3.2835793494 + 80 3.4109892061 +======== ================ + + +.. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.743120 s ] [ CPU TIME: 264.740993 s ] <<<<< .. + +* SCF energy -153.5993895133880 + +.. >>>>> [ RES MEM : 0.106560 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.847411 s ] [ CPU TIME: 271.631206 s ] <<<<< .. + +Wall time: 0:00:08 + diff --git a/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fc.out b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fci.out b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fci.out new file mode 100644 index 0000000..4ff7ee5 --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fci.out @@ -0,0 +1,4135 @@ +Date: 25/02/2021 16:05:32 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.238:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001768 s ] [ CPU TIME: 0.188633 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013102 s ] [ CPU TIME: 0.860600 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015484 s ] [ CPU TIME: 1.004987 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016771 s ] [ CPU TIME: 1.082563 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020694 s ] [ CPU TIME: 1.310642 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023589 s ] [ CPU TIME: 1.487327 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026686 s ] [ CPU TIME: 1.665590 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029592 s ] [ CPU TIME: 1.836030 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032590 s ] [ CPU TIME: 2.019904 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033446 s ] [ CPU TIME: 2.074474 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021336 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082988 s ] [ CPU TIME: 4.123455 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021477 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085521 s ] [ CPU TIME: 4.284675 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088011 s ] [ CPU TIME: 4.442753 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090221 s ] [ CPU TIME: 4.583079 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 86.0924290000000 s + wall time : 1.52758908271790 s ( x 56.3583688663340 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072948 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.578016 s ] [ CPU TIME: 88.941318 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 80.95238 % in 2.77153277397156 s 48.6778182983398 MB + Molecular integrals provided: + Size of MO map 53.8255424499512 MB + Number of MO integrals: 2767918 + cpu time : 234.575844000000 s + wall time : 3.36384606361389 s ( x 69.7344169631791 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529140 GB ] [ VIRT MEM : 5.697075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.926930 s ] [ CPU TIME: 322.890666 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529140 GB ] [ VIRT MEM : 5.697075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.928283 s ] [ CPU TIME: 322.985405 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 14394204 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.636372 GB ] [ VIRT MEM : 5.804501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.037487 s ] [ CPU TIME: 330.700392 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.636372 GB ] [ VIRT MEM : 5.804501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.038107 s ] [ CPU TIME: 330.744348 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065384 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.560365 s ] [ CPU TIME: 336.866217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.605871 s ] [ CPU TIME: 337.723901 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.606511 s ] [ CPU TIME: 337.769357 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.662907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.607676 s ] [ CPU TIME: 337.844151 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.609920 s ] [ CPU TIME: 338.000162 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.610534 s ] [ CPU TIME: 338.043459 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.611776 s ] [ CPU TIME: 338.130523 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.612410 s ] [ CPU TIME: 338.175342 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.465919 GB ] [ VIRT MEM : 8.557301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.893936 s ] [ CPU TIME: 358.102811 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.465919 GB ] [ VIRT MEM : 8.557301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.896150 s ] [ CPU TIME: 358.258467 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.468433 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.908112 s ] [ CPU TIME: 359.063813 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.468433 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.908949 s ] [ CPU TIME: 359.123577 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469437 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.912588 s ] [ CPU TIME: 359.357958 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469437 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.914202 s ] [ CPU TIME: 359.471274 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.918032 s ] [ CPU TIME: 359.741274 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.918659 s ] [ CPU TIME: 359.785692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.919427 s ] [ CPU TIME: 359.839701 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.920203 s ] [ CPU TIME: 359.894218 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.920475 s ] [ CPU TIME: 359.913748 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.921270 s ] [ CPU TIME: 359.969274 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.428715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.597909 s ] [ CPU TIME: 374.298608 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.428715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.598707 s ] [ CPU TIME: 374.299226 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.603497 s ] [ CPU TIME: 374.619176 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.611388 s ] [ CPU TIME: 375.177737 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.620128 s ] [ CPU TIME: 375.797187 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.620799 s ] [ CPU TIME: 375.837692 s ] <<<<< .. + +* Energy of state 1 -153.6501585903387 +* S^2 of state 1 2.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.986744 s ] [ CPU TIME: 391.048609 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.987431 s ] [ CPU TIME: 391.097555 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.988767 s ] [ CPU TIME: 391.191991 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.989131 s ] [ CPU TIME: 391.217816 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.989409 s ] [ CPU TIME: 391.237726 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6501585903387 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.277748 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.529581 s ] [ CPU TIME: 406.218580 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.277126 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.803413 s ] [ CPU TIME: 420.830568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.277126 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.465865 s ] [ CPU TIME: 451.153832 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 6 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.277168 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.528563 s ] [ CPU TIME: 452.382219 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1420807652854178E-11 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65015859 +# PT2 -0.60738313 0.00000000 +# rPT2 -0.46008995 0.00000000 +# +# E+PT2 -154.25754172 0.00000000 +# E+rPT2 -154.11024854 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.650158590339 + Variance = 1.55322452270211 + PT norm = 0.565809128012379 + PT2 = -0.607383127783410 + rPT2 = -0.460089946436581 + E+PT2 = -154.257541718122 +/- 0.000000000000000E+000 + E+rPT2 = -154.110248536775 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.277168 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.529806 s ] [ CPU TIME: 452.470489 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.480668576017 + Vee = 149.808849848033 + Vecp = 0.000000000000000E+000 + T = 153.571840530601 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.559614 s ] [ CPU TIME: 454.540948 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.562491 s ] [ CPU TIME: 454.732937 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.565293 s ] [ CPU TIME: 454.921144 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.278610 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.251956 s ] [ CPU TIME: 497.311934 s ] <<<<< .. + +* Energy of state 1 -153.6744975878948 +* S^2 of state 1 2.000000000000000 +* Saved determinants 6 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.278782 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.559233 s ] [ CPU TIME: 513.219611 s ] <<<<< .. + +* Number of generators 4 + +.. >>>>> [ RES MEM : 2.278782 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.559512 s ] [ CPU TIME: 513.240036 s ] <<<<< .. + +* Number of selectors 4 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6744975878948 + +.. >>>>> [ RES MEM : 2.868675 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.360090 s ] [ CPU TIME: 540.968929 s ] <<<<< .. + +* Number of generators 4 + +.. >>>>> [ RES MEM : 2.868675 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.360292 s ] [ CPU TIME: 540.969084 s ] <<<<< .. + +* Number of selectors 4 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 4 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3534991592168808E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2314116607 0.00 1.5125027805 0.2520724518 0.1875 +========== ================= =========== =============== =============== ================= + n_d = 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.868919 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.364907 s ] [ CPU TIME: 582.959148 s ] <<<<< .. + +* Number of generators 4 + +.. >>>>> [ RES MEM : 2.868919 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.365123 s ] [ CPU TIME: 582.959317 s ] <<<<< .. + +* Number of selectors 4 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5188082629838225E-01 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67449759 +# PT2 -0.55691407 0.00000000 +# rPT2 -0.44479381 0.00000000 +# +# E+PT2 -154.23141166 0.00000000 +# E+rPT2 -154.11929140 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.674497587895 + Variance = 1.51250278051823 + PT norm = 0.502068174442216 + PT2 = -0.556914072776964 + rPT2 = -0.444793807244771 + E+PT2 = -154.231411660672 +/- 0.000000000000000E+000 + E+rPT2 = -154.119291395140 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.408057818795 + Vee = 149.697982913165 + Vecp = 0.000000000000000E+000 + T = 153.585757710691 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4601 -154.38224712 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.869129 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.237977 s ] [ CPU TIME: 626.836515 s ] <<<<< .. + +* Energy of state 1 -153.6829337215446 +* S^2 of state 1 2.000000000000000 +* Saved determinants 14 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.885181 s ] [ CPU TIME: 642.408616 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.885462 s ] [ CPU TIME: 642.429960 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6829337215446 + +.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.314374 s ] [ CPU TIME: 670.230920 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.314613 s ] [ CPU TIME: 670.231110 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3621526658535004E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.2213370635 0.00 1.4946657845 0.2341770714 0.1943 +========== ================= =========== =============== =============== ================= + n_d = 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.505117 s ] [ CPU TIME: 711.604107 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.505321 s ] [ CPU TIME: 711.604265 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6988003777354575E-01 + +Summary at N_det = 14 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68293372 +# PT2 -0.53840334 0.00000000 +# rPT2 -0.43624481 0.00000000 +# +# E+PT2 -154.22133706 0.00000000 +# E+rPT2 -154.11917853 0.00000000 +# ============ ============================= + + N_det = 14 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.682933721545 + Variance = 1.49466578452956 + PT norm = 0.483918455275661 + PT2 = -0.538403341974701 + rPT2 = -0.436244809979322 + E+PT2 = -154.221337063519 +/- 0.000000000000000E+000 + E+rPT2 = -154.119178531524 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.508564751797 + Vee = 149.744723514040 + Vecp = 0.000000000000000E+000 + T = 153.631087909168 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4448 -154.11341924 + -0.4601 -154.29507388 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.436700 s ] [ CPU TIME: 755.768365 s ] <<<<< .. + +* Energy of state 1 -153.6889581197191 +* S^2 of state 1 2.000000000000000 +* Saved determinants 29 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 15 +* Number of unique alpha determinants 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.624812 s ] [ CPU TIME: 783.180089 s ] <<<<< .. + +* Number of generators 23 + +.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.625114 s ] [ CPU TIME: 783.201812 s ] <<<<< .. + +* Number of selectors 23 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6889581197191 + +.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.086690 s ] [ CPU TIME: 810.965100 s ] <<<<< .. + +* Number of generators 23 + +.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.086891 s ] [ CPU TIME: 810.965252 s ] <<<<< .. + +* Number of selectors 23 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 23 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3783983029425144E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 22 -154.2177300762 0.00 1.4822739264 0.2272100838 0.2546 +========== ================= =========== =============== =============== ================= + n_d = 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.869656 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.266187 s ] [ CPU TIME: 853.948041 s ] <<<<< .. + +* Number of generators 23 + +.. >>>>> [ RES MEM : 2.869656 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.266390 s ] [ CPU TIME: 853.948196 s ] <<<<< .. + +* Number of selectors 23 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8260971004770913E-01 + +Summary at N_det = 29 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68895812 +# PT2 -0.52877196 0.00000000 +# rPT2 -0.43087322 0.00000000 +# +# E+PT2 -154.21773008 0.00000000 +# E+rPT2 -154.11983134 0.00000000 +# ============ ============================= + + N_det = 29 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.688958119719 + Variance = 1.48227392642015 + PT norm = 0.476665589085637 + PT2 = -0.528771956530404 + rPT2 = -0.430873216821342 + E+PT2 = -154.217730076249 +/- 0.000000000000000E+000 + E+rPT2 = -154.119831336540 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.508629500921 + Vee = 149.731592226052 + Vecp = 0.000000000000000E+000 + T = 153.638259548105 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4362 -154.17219498 + -0.4448 -154.13430724 + -0.4601 -154.26268445 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.870956 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.267881 s ] [ CPU TIME: 901.808394 s ] <<<<< .. + +* Energy of state 1 -153.6972788101342 +* S^2 of state 1 2.000000000000000 +* Saved determinants 59 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 31 +* Number of unique alpha determinants 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.833298 s ] [ CPU TIME: 933.738264 s ] <<<<< .. + +* Number of generators 53 + +.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.833576 s ] [ CPU TIME: 933.759139 s ] <<<<< .. + +* Number of selectors 53 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6972788101342 + +.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.325062 s ] [ CPU TIME: 963.477117 s ] <<<<< .. + +* Number of generators 53 + +.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.325265 s ] [ CPU TIME: 963.477285 s ] <<<<< .. + +* Number of selectors 53 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 53 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4108895771205425E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 52 -154.2125370530 0.00 1.4670652854 0.2158202611 0.3427 +========== ================= =========== =============== =============== ================= + n_d = 59 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.871696 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.609566 s ] [ CPU TIME: 1013.566281 s ] <<<<< .. + +* Number of generators 53 + +.. >>>>> [ RES MEM : 2.871696 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.609769 s ] [ CPU TIME: 1013.566438 s ] <<<<< .. + +* Number of selectors 53 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1000609937578300 + +Summary at N_det = 59 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69727881 +# PT2 -0.51525824 0.00000000 +# rPT2 -0.42379475 0.00000000 +# +# E+PT2 -154.21253705 0.00000000 +# E+rPT2 -154.12107356 0.00000000 +# ============ ============================= + + N_det = 59 + N_states = 1 + N_sop = 20 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.697278810134 + Variance = 1.46706528539515 + PT norm = 0.464564593050965 + PT2 = -0.515258242911054 + rPT2 = -0.423794749429362 + E+PT2 = -154.212537053045 +/- 0.000000000000000E+000 + E+rPT2 = -154.121073559564 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.546751462412 + Vee = 149.740929204537 + Vecp = 0.000000000000000E+000 + T = 153.658723840696 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4309 -154.19544666 + -0.4362 -154.18604195 + -0.4448 -154.15664260 + -0.4601 -154.24175438 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.872585 GB ] [ VIRT MEM : 12.746986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.633783 s ] [ CPU TIME: 1063.174170 s ] <<<<< .. + +* Energy of state 1 -153.7113802340207 +* S^2 of state 1 1.999999999999999 +* Saved determinants 122 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 57 +* Number of unique alpha determinants 73 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.167981 s ] [ CPU TIME: 1094.687257 s ] <<<<< .. + +* Number of generators 112 + +.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.168336 s ] [ CPU TIME: 1094.712667 s ] <<<<< .. + +* Number of selectors 112 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7113802340207 + +.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.602443 s ] [ CPU TIME: 1123.342406 s ] <<<<< .. + +* Number of generators 112 + +.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.602649 s ] [ CPU TIME: 1123.342562 s ] <<<<< .. + +* Number of selectors 112 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 112 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4791104197502136E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 110 -154.2047810662 0.00 1.4301630948 0.2025419268 0.4809 +========== ================= =========== =============== =============== ================= + n_d = 122 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.874664 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.984493 s ] [ CPU TIME: 1185.659885 s ] <<<<< .. + +* Number of generators 112 + +.. >>>>> [ RES MEM : 2.874664 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.984696 s ] [ CPU TIME: 1185.660040 s ] <<<<< .. + +* Number of selectors 112 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1298389447170701 + +Summary at N_det = 122 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71138023 +# PT2 -0.49340083 0.00000000 +# rPT2 -0.41029824 0.00000000 +# +# E+PT2 -154.20478107 0.00000000 +# E+rPT2 -154.12167847 0.00000000 +# ============ ============================= + + N_det = 122 + N_states = 1 + N_sop = 44 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.711380234021 + Variance = 1.43016309476798 + PT norm = 0.450046582935918 + PT2 = -0.493400832135076 + rPT2 = -0.410298236705131 + E+PT2 = -154.204781066156 +/- 0.000000000000000E+000 + E+rPT2 = -154.121678470726 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.571658281884 + Vee = 149.733996696508 + Vecp = 0.000000000000000E+000 + T = 153.676461744310 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4238 -154.14006796 + -0.4309 -154.15621096 + -0.4362 -154.16175033 + -0.4448 -154.15459830 + -0.4601 -154.21001970 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.906712 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.940177 s ] [ CPU TIME: 1237.062289 s ] <<<<< .. + +* Energy of state 1 -153.7255050297734 +* S^2 of state 1 2.000000000000000 +* Saved determinants 246 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 106 +* Number of unique alpha determinants 136 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.407636 s ] [ CPU TIME: 1268.135339 s ] <<<<< .. + +* Number of generators 235 + +.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.407913 s ] [ CPU TIME: 1268.156044 s ] <<<<< .. + +* Number of selectors 235 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7255050297734 + +.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.899730 s ] [ CPU TIME: 1297.868292 s ] <<<<< .. + +* Number of generators 235 + +.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.899931 s ] [ CPU TIME: 1297.868447 s ] <<<<< .. + +* Number of selectors 235 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 235 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6134049780666828E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 232 -154.1985073219 0.00 1.3999623437 0.1893154996 0.8295 +========== ================= =========== =============== =============== ================= + n_d = 246 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.907284 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.712811 s ] [ CPU TIME: 1385.623049 s ] <<<<< .. + +* Number of generators 235 + +.. >>>>> [ RES MEM : 2.907284 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.713016 s ] [ CPU TIME: 1385.623207 s ] <<<<< .. + +* Number of selectors 235 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1592758990220128 + +Summary at N_det = 246 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72550503 +# PT2 -0.47300229 0.00000000 +# rPT2 -0.39770968 0.00000000 +# +# E+PT2 -154.19850732 0.00000000 +# E+rPT2 -154.12321471 0.00000000 +# ============ ============================= + + N_det = 246 + N_states = 1 + N_sop = 69 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.725505029773 + Variance = 1.39996234369753 + PT norm = 0.435104010096332 + PT2 = -0.473002292175148 + rPT2 = -0.397709684548358 + E+PT2 = -154.198507321949 +/- 0.000000000000000E+000 + E+rPT2 = -154.123214714322 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.551080897317 + Vee = 149.693513455613 + Vecp = 0.000000000000000E+000 + T = 153.682242804886 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4103 -154.17174920 + -0.4238 -154.15550886 + -0.4309 -154.16028088 + -0.4362 -154.16265249 + -0.4448 -154.15822575 + -0.4601 -154.19393494 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.044914 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.894346 s ] [ CPU TIME: 1445.127551 s ] <<<<< .. + +* Energy of state 1 -153.7444488324511 +* S^2 of state 1 2.000000000000000 +* Saved determinants 493 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 208 +* Number of unique alpha determinants 267 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.181595 s ] [ CPU TIME: 1476.417082 s ] <<<<< .. + +* Number of generators 473 + +.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.181877 s ] [ CPU TIME: 1476.438339 s ] <<<<< .. + +* Number of selectors 473 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7444488324511 + +.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.672326 s ] [ CPU TIME: 1506.570031 s ] <<<<< .. + +* Number of generators 473 + +.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.672531 s ] [ CPU TIME: 1506.570187 s ] <<<<< .. + +* Number of selectors 473 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 473 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8808920942246914E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 305 -154.1905650455 0.133E-02 1.3593492444 0.1718268429 1.0046 + 467 -154.1908247539 0.00 1.3561367926 0.1724540072 1.4329 +========== ================= =========== =============== =============== ================= + n_d = 493 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.047264 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.040619 s ] [ CPU TIME: 1633.928343 s ] <<<<< .. + +* Number of generators 473 + +.. >>>>> [ RES MEM : 3.047264 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.040827 s ] [ CPU TIME: 1633.928505 s ] <<<<< .. + +* Number of selectors 473 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1985017665060962 + +Summary at N_det = 493 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74444883 +# PT2 -0.44637592 0.00000000 +# rPT2 -0.38071934 0.00000000 +# +# E+PT2 -154.19082475 0.00000000 +# E+rPT2 -154.12516818 0.00000000 +# ============ ============================= + + N_det = 493 + N_states = 1 + N_sop = 111 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.744448832451 + Variance = 1.35613679260165 + PT norm = 0.415275820676928 + PT2 = -0.446375921464860 + rPT2 = -0.380719344817684 + E+PT2 = -154.190824753916 +/- 0.000000000000000E+000 + E+rPT2 = -154.125168177269 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.559191976771 + Vee = 149.672608722660 + Vecp = 0.000000000000000E+000 + T = 153.692314814616 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3977 -154.16894135 + -0.4103 -154.17003497 + -0.4238 -154.16231163 + -0.4309 -154.16356042 + -0.4362 -154.16446635 + -0.4448 -154.16145775 + -0.4601 -154.18414479 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.605431 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.295512 s ] [ CPU TIME: 1721.936764 s ] <<<<< .. + +* Energy of state 1 -153.7727848678206 +* S^2 of state 1 2.000000000000000 +* Saved determinants 987 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 357 +* Number of unique alpha determinants 487 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.660898 s ] [ CPU TIME: 1741.590802 s ] <<<<< .. + +* Number of generators 940 + +.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.661210 s ] [ CPU TIME: 1741.613660 s ] <<<<< .. + +* Number of selectors 940 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7727848678206 + +.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.093930 s ] [ CPU TIME: 1770.273708 s ] <<<<< .. + +* Number of generators 940 + +.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.094173 s ] [ CPU TIME: 1770.273901 s ] <<<<< .. + +* Number of selectors 940 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 940 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1415841951966286E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 295 -154.1804671541 0.251E-02 1.2797137117 0.1513652421 1.0019 + 748 -154.1814755795 0.146E-02 1.2824566011 0.1518609605 2.0306 + 932 -154.1826794215 0.00 1.2892958477 0.1520740184 2.5899 +========== ================= =========== =============== =============== ================= + n_d = 987 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.064182 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.687576 s ] [ CPU TIME: 1977.851171 s ] <<<<< .. + +* Number of generators 940 + +.. >>>>> [ RES MEM : 3.064182 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.687784 s ] [ CPU TIME: 1977.851332 s ] <<<<< .. + +* Number of selectors 940 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2563179753097273 + +Summary at N_det = 987 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.77278487 +# PT2 -0.40989455 0.00000000 +# rPT2 -0.35578838 0.00000000 +# +# E+PT2 -154.18267942 0.00000000 +# E+rPT2 -154.12857325 0.00000000 +# ============ ============================= + + N_det = 987 + N_states = 1 + N_sop = 206 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.772784867821 + Variance = 1.28929584771943 + PT norm = 0.389966688892050 + PT2 = -0.409894553688495 + rPT2 = -0.355788384362311 + E+PT2 = -154.182679421509 +/- 0.000000000000000E+000 + E+rPT2 = -154.128573252183 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.617812596988 + Vee = 149.663466735936 + Vecp = 0.000000000000000E+000 + T = 153.731741386188 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3807 -154.17716689 + -0.3977 -154.17422437 + -0.4103 -154.17333403 + -0.4238 -154.16864476 + -0.4309 -154.16830270 + -0.4362 -154.16825505 + -0.4448 -154.16599400 + =========== =================== + +* Number of unique alpha determinants 914 +* Number of unique beta determinants 636 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.588231 s ] [ CPU TIME: 2024.272314 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.589111 s ] [ CPU TIME: 2024.326316 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.589716 s ] [ CPU TIME: 2024.370796 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.589995 s ] [ CPU TIME: 2024.391142 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1977 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5446579307317734E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7728111936 2.000015 0.164E-01 + 2 -153.8060942119 2.000012 0.976E-03 + 3 -153.8064322065 2.000002 0.858E-04 + 4 -153.8064772558 2.000000 0.944E-06 + 5 -153.8064785440 2.000000 0.258E-07 + 6 -153.8064785833 2.000000 0.791E-09 + 7 -153.8064785844 2.000000 0.183E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.068413 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.619810 s ] [ CPU TIME: 2026.529749 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.068413 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.620147 s ] [ CPU TIME: 2026.553810 s ] <<<<< .. + +* Energy of state 1 -153.8064785844479 +* S^2 of state 1 2.000000036142452 +* Saved determinants 1977 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.068615 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.927536 s ] [ CPU TIME: 2045.435618 s ] <<<<< .. + +* Number of generators 1914 + +.. >>>>> [ RES MEM : 3.068615 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.927824 s ] [ CPU TIME: 2045.457124 s ] <<<<< .. + +* Number of selectors 1914 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8064785844479 + +.. >>>>> [ RES MEM : 3.068844 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.364504 s ] [ CPU TIME: 2074.533050 s ] <<<<< .. + +* Number of generators 1914 + +.. >>>>> [ RES MEM : 3.068844 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.364710 s ] [ CPU TIME: 2074.533206 s ] <<<<< .. + +* Number of selectors 1914 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 +* Number of tasks 1914 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2488147757947445E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1753380084 0.464E-03 1.2099581087 0.1305479633 1.5491 +========== ================= =========== =============== =============== ================= + n_d = 1977 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.074696 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.765517 s ] [ CPU TIME: 2221.135876 s ] <<<<< .. + +* Number of generators 1914 + +.. >>>>> [ RES MEM : 3.074696 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.765725 s ] [ CPU TIME: 2221.136037 s ] <<<<< .. + +* Number of selectors 1914 +* Number of comb teeth 47 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3237347173727196 + +Summary at N_det = 1977 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.80647858 +# PT2 -0.36921644 0.00004771 +# rPT2 -0.32654448 0.00004220 +# +# E+PT2 -154.17569503 0.00004771 +# E+rPT2 -154.13302306 0.00004220 +# ============ ============================= + + N_det = 1977 + N_states = 1 + N_sop = 352 + + * State 1 + < S^2 > = 2.00000003614245 + E = -153.806478584448 + Variance = 1.21091869146866 + PT norm = 0.361493197584478 + PT2 = -0.369216441583753 + rPT2 = -0.326544480168686 + E+PT2 = -154.175695026032 +/- 4.771120468704306E-005 + E+rPT2 = -154.133023064617 +/- 4.219701177423896E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.735596294859 + Vee = 149.679696171567 + Vecp = 0.000000000000000E+000 + T = 153.799601931799 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3558 -154.18271074 + -0.3807 -154.18037194 + -0.3977 -154.17809177 + -0.4103 -154.17688048 + -0.4238 -154.17365050 + -0.4309 -154.17282315 + -0.4362 -154.17236412 + =========== =================== + +* Number of unique alpha determinants 1681 +* Number of unique beta determinants 1107 + +.. >>>>> [ RES MEM : 3.075134 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.649519 s ] [ CPU TIME: 2267.903694 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3965 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1034890860319138E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8065209408 2.000024 0.169E-01 + 2 -153.8453445145 2.000007 0.108E-02 + 3 -153.8457214044 2.000001 0.626E-04 + 4 -153.8457660919 2.000000 0.154E-05 + 5 -153.8457681860 2.000000 0.486E-07 + 6 -153.8457682667 2.000000 0.167E-08 + 7 -153.8457682692 2.000000 0.638E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.070324 GB ] [ VIRT MEM : 13.091911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.822717 s ] [ CPU TIME: 2280.184423 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.070324 GB ] [ VIRT MEM : 13.091911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.823041 s ] [ CPU TIME: 2280.207565 s ] <<<<< .. + +* Energy of state 1 -153.8457682692339 +* S^2 of state 1 2.000000042727236 +* Saved determinants 3965 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.070480 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.180123 s ] [ CPU TIME: 2300.872488 s ] <<<<< .. + +* Number of generators 3862 + +.. >>>>> [ RES MEM : 3.070480 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.180422 s ] [ CPU TIME: 2300.894844 s ] <<<<< .. + +* Number of selectors 3862 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8457682692339 + +.. >>>>> [ RES MEM : 3.070671 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.618125 s ] [ CPU TIME: 2329.620711 s ] <<<<< .. + +* Number of generators 3862 + +.. >>>>> [ RES MEM : 3.070671 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.618339 s ] [ CPU TIME: 2329.620877 s ] <<<<< .. + +* Number of selectors 3862 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 3862 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4641166605055332E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1694143778 0.281E-03 1.1081810548 0.1092868196 2.5769 +========== ================= =========== =============== =============== ================= + n_d = 3965 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.029186 GB ] [ VIRT MEM : 13.031670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.079164 s ] [ CPU TIME: 2555.607469 s ] <<<<< .. + +* Number of generators 3862 + +.. >>>>> [ RES MEM : 3.029186 GB ] [ VIRT MEM : 13.031670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.079377 s ] [ CPU TIME: 2555.607634 s ] <<<<< .. + +* Number of selectors 3862 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4013295286365815 + +Summary at N_det = 3965 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.84576827 +# PT2 -0.32368118 0.00005598 +# rPT2 -0.29179447 0.00005046 +# +# E+PT2 -154.16944944 0.00005598 +# E+rPT2 -154.13756274 0.00005046 +# ============ ============================= + + N_det = 3965 + N_states = 1 + N_sop = 604 + + * State 1 + < S^2 > = 2.00000004272724 + E = -153.845768269234 + Variance = 1.10879455156081 + PT norm = 0.330572152701859 + PT2 = -0.323681175283691 + rPT2 = -0.291794473897063 + E+PT2 = -154.169449444518 +/- 5.597653931331203E-005 + E+rPT2 = -154.137562743131 +/- 5.046214017602500E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.760517452087 + Vee = 149.637131890357 + Vecp = 0.000000000000000E+000 + T = 153.827797685452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3265 -154.17568225 + -0.3558 -154.17856702 + -0.3807 -154.17866824 + -0.3977 -154.17778235 + -0.4103 -154.17713583 + -0.4238 -154.17518518 + -0.4309 -154.17452407 + =========== =================== + +* Number of unique alpha determinants 3078 +* Number of unique beta determinants 1811 + +.. >>>>> [ RES MEM : 3.006054 GB ] [ VIRT MEM : 13.008015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.563658 s ] [ CPU TIME: 2616.886364 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7937 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1974354311823845E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8457884892 2.000011 0.206E-01 + 2 -153.8971753299 2.000007 0.123E-02 + 3 -153.8976930297 2.000001 0.670E-04 + 4 -153.8977532996 2.000000 0.789E-06 + 5 -153.8977547422 2.000000 0.220E-07 + 6 -153.8977547781 2.000000 0.811E-09 + 7 -153.8977547793 2.000000 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.012779 GB ] [ VIRT MEM : 13.008015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.643648 s ] [ CPU TIME: 2622.629860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.010956 GB ] [ VIRT MEM : 13.004108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.644287 s ] [ CPU TIME: 2622.676408 s ] <<<<< .. + +* Energy of state 1 -153.8977547792782 +* S^2 of state 1 1.999999944988776 +* Saved determinants 7937 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.350085 s ] [ CPU TIME: 2648.378979 s ] <<<<< .. + +* Number of generators 7763 + +.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.350397 s ] [ CPU TIME: 2648.402892 s ] <<<<< .. + +* Number of selectors 7763 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8977547792782 + +.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.849796 s ] [ CPU TIME: 2678.312680 s ] <<<<< .. + +* Number of generators 7763 + +.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.850020 s ] [ CPU TIME: 2678.312856 s ] <<<<< .. + +* Number of selectors 7763 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 7763 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8942869681864977E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1652774412 0.764E-03 0.9751478286 0.0849387257 4.3299 + 48 -154.1655119829 0.493E-04 0.9754286756 0.0850201757 5.3437 +========== ================= =========== =============== =============== ================= + n_d = 7937 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.085449 GB ] [ VIRT MEM : 13.065796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.552248 s ] [ CPU TIME: 3099.961713 s ] <<<<< .. + +* Number of generators 7763 + +.. >>>>> [ RES MEM : 3.085449 GB ] [ VIRT MEM : 13.065796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.552473 s ] [ CPU TIME: 3099.961891 s ] <<<<< .. + +* Number of selectors 7763 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5008597934438330 + +Summary at N_det = 7937 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.89775478 +# PT2 -0.26772303 0.00005266 +# rPT2 -0.24674612 0.00004853 +# +# E+PT2 -154.16547781 0.00005266 +# E+rPT2 -154.14450090 0.00004853 +# ============ ============================= + + N_det = 7937 + N_states = 1 + N_sop = 1101 + + * State 1 + < S^2 > = 1.99999994498878 + E = -153.897754779278 + Variance = 0.975228359041425 + PT norm = 0.291571794442898 + PT2 = -0.267723026864690 + rPT2 = -0.246746124380175 + E+PT2 = -154.165477806143 +/- 5.265819085753864E-005 + E+rPT2 = -154.144500903658 +/- 4.853226359769240E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.769173195614 + Vee = 149.550297247970 + Vecp = 0.000000000000000E+000 + T = 153.871301561321 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2918 -154.18250372 + -0.3265 -154.17998069 + -0.3558 -154.18010050 + -0.3807 -154.17981983 + -0.3977 -154.17914987 + -0.4103 -154.17861531 + -0.4238 -154.17729827 + =========== =================== + +* Number of unique alpha determinants 5512 +* Number of unique beta determinants 2976 + +.. >>>>> [ RES MEM : 3.087383 GB ] [ VIRT MEM : 13.065857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.593264 s ] [ CPU TIME: 3151.082826 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 15885 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3747462108731270E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8977698962 2.000008 0.221E-01 + 2 -153.9563967645 2.000007 0.139E-02 + 3 -153.9571398707 2.000002 0.977E-04 + 4 -153.9572336419 2.000000 0.193E-05 + 5 -153.9572371084 2.000000 0.579E-07 + 6 -153.9572372182 2.000000 0.204E-08 + 7 -153.9572372221 2.000000 0.683E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.103565 GB ] [ VIRT MEM : 13.083630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.810966 s ] [ CPU TIME: 3166.710858 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.097889 GB ] [ VIRT MEM : 13.072964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.812074 s ] [ CPU TIME: 3166.790590 s ] <<<<< .. + +* Energy of state 1 -153.9572372221162 +* S^2 of state 1 2.000000003120990 +* Saved determinants 15885 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.098629 GB ] [ VIRT MEM : 13.073704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.327663 s ] [ CPU TIME: 3208.085709 s ] <<<<< .. + +* Number of generators 15512 + +.. >>>>> [ RES MEM : 3.098629 GB ] [ VIRT MEM : 13.073704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.327990 s ] [ CPU TIME: 3208.109664 s ] <<<<< .. + +* Number of selectors 15512 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9572372221162 + +.. >>>>> [ RES MEM : 3.091652 GB ] [ VIRT MEM : 13.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.826608 s ] [ CPU TIME: 3238.493052 s ] <<<<< .. + +* Number of generators 15512 + +.. >>>>> [ RES MEM : 3.091652 GB ] [ VIRT MEM : 13.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.826853 s ] [ CPU TIME: 3238.493250 s ] <<<<< .. + +* Number of selectors 15512 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 15769 +* Number of fragmented tasks 257 +* Number of threads for PT2 72 +* Memory (Gb) 0.1755407461524010 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1649203871 0.696E-03 0.8192081233 0.0606547453 4.0285 + 19 -154.1648726162 0.119E-03 0.8189847498 0.0606489971 6.0612 +========== ================= =========== =============== =============== ================= + n_d = 15885 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.272495 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.881754 s ] [ CPU TIME: 3780.386867 s ] <<<<< .. + +* Number of generators 15512 + +.. >>>>> [ RES MEM : 3.272495 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.882035 s ] [ CPU TIME: 3780.387093 s ] <<<<< .. + +* Number of selectors 15512 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6105190384718794 + +Summary at N_det = 15885 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.95723722 +# PT2 -0.20779131 0.00010843 +# rPT2 -0.19590098 0.00010223 +# +# E+PT2 -154.16502853 0.00010843 +# E+rPT2 -154.15313821 0.00010223 +# ============ ============================= + + N_det = 15885 + N_states = 1 + N_sop = 2051 + + * State 1 + < S^2 > = 2.00000000312099 + E = -153.957237222116 + Variance = 0.819366528955630 + PT norm = 0.246364694900402 + PT2 = -0.207791305159494 + rPT2 = -0.195900984626240 + E+PT2 = -154.165028527276 +/- 1.084343598316932E-004 + E+rPT2 = -154.153138206742 +/- 1.022294837699760E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.844416974998 + Vee = 149.507002493352 + Vecp = 0.000000000000000E+000 + T = 153.930357652485 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2467 -154.18641683 + -0.2918 -154.18487001 + -0.3265 -154.18307725 + -0.3558 -154.18252177 + -0.3807 -154.18198249 + -0.3977 -154.18133894 + -0.4103 -154.18082079 + =========== =================== + +* Number of unique alpha determinants 10276 +* Number of unique beta determinants 5016 + +.. >>>>> [ RES MEM : 3.275772 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.995776 s ] [ CPU TIME: 3836.865156 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 31775 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7262158766388893E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9572393634 2.000001 0.179E-01 + 2 -154.0120372317 2.000006 0.857E-03 + 3 -154.0125911062 2.000001 0.736E-04 + 4 -154.0126615371 2.000000 0.140E-05 + 5 -154.0126642239 2.000000 0.464E-07 + 6 -154.0126643164 2.000000 0.195E-08 + 7 -154.0126643201 2.000000 0.767E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.304237 GB ] [ VIRT MEM : 13.263447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.554802 s ] [ CPU TIME: 3877.011326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.292961 GB ] [ VIRT MEM : 13.241688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.556580 s ] [ CPU TIME: 3877.139768 s ] <<<<< .. + +* Energy of state 1 -154.0126643200852 +* S^2 of state 1 1.999999981601352 +* Saved determinants 31775 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.282368 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.366160 s ] [ CPU TIME: 3914.292275 s ] <<<<< .. + +* Number of generators 31073 + +.. >>>>> [ RES MEM : 3.282368 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.366525 s ] [ CPU TIME: 3914.319604 s ] <<<<< .. + +* Number of selectors 31073 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -154.0126643200852 + +.. >>>>> [ RES MEM : 3.281059 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.868723 s ] [ CPU TIME: 3945.114690 s ] <<<<< .. + +* Number of generators 31073 + +.. >>>>> [ RES MEM : 3.281059 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.869006 s ] [ CPU TIME: 3945.114925 s ] <<<<< .. + +* Number of selectors 31073 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 35280 +* Number of fragmented tasks 3565 +* Number of threads for PT2 72 +* Memory (Gb) 0.3477010753378272 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1665704620 0.123E-02 0.6491181562 0.0419308853 3.7595 + 5 -154.1670045741 0.621E-03 0.6497091626 0.0420863172 5.6214 + 8 -154.1672740051 0.464E-03 0.6520673209 0.0421046496 6.9293 + 15 -154.1674724159 0.267E-03 0.6541554678 0.0421146692 8.2627 + 20 -154.1675240096 0.181E-03 0.6553155143 0.0420914955 9.4914 +========== ================= =========== =============== =============== ================= + n_d = 31775 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.674644 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.715827 s ] [ CPU TIME: 4697.907554 s ] <<<<< .. + +* Number of generators 31073 + +.. >>>>> [ RES MEM : 3.674644 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.716124 s ] [ CPU TIME: 4697.907803 s ] <<<<< .. + +* Number of selectors 31073 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7092569706040587 + +Summary at N_det = 31775 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.01266432 +# PT2 -0.15485491 0.00017212 +# rPT2 -0.14860060 0.00016517 +# +# E+PT2 -154.16751923 0.00017212 +# E+rPT2 -154.16126492 0.00016517 +# ============ ============================= + + N_det = 31775 + N_states = 1 + N_sop = 3757 + + * State 1 + < S^2 > = 1.99999998160135 + E = -154.012664320085 + Variance = 0.655370478697841 + PT norm = 0.205153663244759 + PT2 = -0.154854909748122 + rPT2 = -0.148600603742155 + E+PT2 = -154.167519229833 +/- 1.721236729591405E-004 + E+rPT2 = -154.161264923827 +/- 1.651719132551153E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.890593628668 + Vee = 149.446087189539 + Vecp = 0.000000000000000E+000 + T = 153.982022511999 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1959 -154.18679611 + -0.2467 -154.18662896 + -0.2918 -154.18577439 + -0.3265 -154.18459863 + -0.3558 -154.18404199 + -0.3807 -154.18352883 + -0.3977 -154.18298285 + =========== =================== + +* Number of unique alpha determinants 18814 +* Number of unique beta determinants 7902 + +.. >>>>> [ RES MEM : 3.678970 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.992677 s ] [ CPU TIME: 4765.989001 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 63553 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1399882547557354 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0126655338 2.000001 0.151E-01 + 2 -154.0612526950 2.000005 0.540E-03 + 3 -154.0616967697 2.000001 0.661E-04 + 4 -154.0617541605 2.000000 0.107E-05 + 5 -154.0617562810 2.000000 0.486E-07 + 6 -154.0617563796 2.000000 0.295E-08 + 7 -154.0617563856 2.000000 0.128E-09 + 8 -154.0617563858 2.000000 0.571E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.732773 GB ] [ VIRT MEM : 13.671143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.068811 s ] [ CPU TIME: 4915.083413 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.678955 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.075567 s ] [ CPU TIME: 4915.569375 s ] <<<<< .. + +* Energy of state 1 -154.0617563858489 +* S^2 of state 1 2.000000043248783 +* Saved determinants 63553 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.681850 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.263231 s ] [ CPU TIME: 4967.647164 s ] <<<<< .. + +* Number of generators 62151 + +.. >>>>> [ RES MEM : 3.681850 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.263674 s ] [ CPU TIME: 4967.679096 s ] <<<<< .. + +* Number of selectors 62151 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.0617563858489 + +.. >>>>> [ RES MEM : 3.683105 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.783040 s ] [ CPU TIME: 4999.114433 s ] <<<<< .. + +* Number of generators 62151 + +.. >>>>> [ RES MEM : 3.683105 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.783441 s ] [ CPU TIME: 4999.114780 s ] <<<<< .. + +* Number of selectors 62151 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 69432 +* Number of fragmented tasks 5306 +* Number of threads for PT2 72 +* Memory (Gb) 0.6919616824761033 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1716070752 0.471E-03 0.5054676610 0.0272507676 5.8422 + 4 -154.1716071289 0.334E-03 0.5077687108 0.0271642484 7.1318 + 7 -154.1717049229 0.533E-03 0.5073130683 0.0272115304 8.6984 + 8 -154.1714771331 0.516E-03 0.5061800681 0.0271639643 10.8674 + 13 -154.1715061320 0.454E-03 0.5059838111 0.0271956365 12.5464 + 19 -154.1714348564 0.303E-03 0.5062711144 0.0271595329 16.1038 + 28 -154.1714071991 0.235E-03 0.5060439706 0.0271511537 18.2385 + 34 -154.1714543468 0.184E-03 0.5064490361 0.0271516386 19.8004 + 37 -154.1713854318 0.167E-03 0.5059189015 0.0271439446 21.0434 + 39 -154.1714090897 0.165E-03 0.5062312972 0.0271417898 22.2255 +========== ================= =========== =============== =============== ================= + n_d = 63553 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.167202 GB ] [ VIRT MEM : 14.002640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.305418 s ] [ CPU TIME: 6655.119849 s ] <<<<< .. + +* Number of generators 62151 + +.. >>>>> [ RES MEM : 4.167202 GB ] [ VIRT MEM : 14.002640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.305778 s ] [ CPU TIME: 6655.120157 s ] <<<<< .. + +* Number of selectors 62151 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7940314089820916 + +Summary at N_det = 63553 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06175639 +# PT2 -0.10966511 0.00015688 +# rPT2 -0.10676683 0.00015273 +# +# E+PT2 -154.17142150 0.00015688 +# E+rPT2 -154.16852322 0.00015273 +# ============ ============================= + + N_det = 63553 + N_states = 1 + N_sop = 7129 + + * State 1 + < S^2 > = 2.00000004324878 + E = -154.061756385849 + Variance = 0.506231660710403 + PT norm = 0.164760122056716 + PT2 = -0.109665113462827 + rPT2 = -0.106766831952075 + E+PT2 = -154.171421499312 +/- 1.568798107274872E-004 + E+rPT2 = -154.168523217801 +/- 1.527337168560228E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.941638850306 + Vee = 149.403476098957 + Vecp = 0.000000000000000E+000 + T = 154.026586758455 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1486 -154.18704761 + -0.1959 -154.18693661 + -0.2467 -154.18680147 + -0.2918 -154.18626292 + -0.3265 -154.18546098 + -0.3558 -154.18500111 + -0.3807 -154.18457186 + =========== =================== + +* Number of unique beta determinants 13390 +* Number of unique alpha determinants 33343 + +.. >>>>> [ RES MEM : 3.906113 GB ] [ VIRT MEM : 13.725307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.242747 s ] [ CPU TIME: 6775.675535 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 127111 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2672000080347061 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0617568665 2.000000 0.950E-02 + 2 -154.0925881848 2.000003 0.274E-03 + 3 -154.0929578711 2.000000 0.438E-04 + 4 -154.0929879728 2.000000 0.276E-05 + 5 -154.0929922520 2.000000 0.183E-06 + 6 -154.0929925438 2.000000 0.121E-07 + 7 -154.0929925691 2.000000 0.592E-09 + 8 -154.0929925703 2.000000 0.308E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.998882 GB ] [ VIRT MEM : 13.868126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.923918 s ] [ CPU TIME: 7293.167234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.947792 GB ] [ VIRT MEM : 13.782181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.931280 s ] [ CPU TIME: 7293.696854 s ] <<<<< .. + +* Energy of state 1 -154.0929925702627 +* S^2 of state 1 2.000000030063907 +* Saved determinants 127111 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.888054 GB ] [ VIRT MEM : 13.721142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.982143 s ] [ CPU TIME: 7363.455864 s ] <<<<< .. + +* Number of generators 124031 + +.. >>>>> [ RES MEM : 3.888054 GB ] [ VIRT MEM : 13.721142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.982731 s ] [ CPU TIME: 7363.497796 s ] <<<<< .. + +* Number of selectors 124031 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* PT2 Energy denominator -154.0929925702627 + +.. >>>>> [ RES MEM : 3.897907 GB ] [ VIRT MEM : 13.728317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.529744 s ] [ CPU TIME: 7396.959239 s ] <<<<< .. + +* Number of generators 124031 + +.. >>>>> [ RES MEM : 3.897907 GB ] [ VIRT MEM : 13.728317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.530261 s ] [ CPU TIME: 7396.959701 s ] <<<<< .. + +* Number of selectors 124031 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 +* Number of tasks 142577 +* Number of fragmented tasks 6998 +* Number of threads for PT2 72 +* Memory (Gb) 1.380497028566897 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1762074322 0.127E-02 0.4248098794 0.0182628419 10.1341 + 4 -154.1756797370 0.953E-03 0.4210772938 0.0181680852 12.0055 + 6 -154.1754594936 0.644E-03 0.4186808980 0.0181540072 13.9581 + 8 -154.1753282421 0.424E-03 0.4175722488 0.0181307428 16.5499 + 11 -154.1751745937 0.360E-03 0.4153546712 0.0181521944 19.1192 + 14 -154.1753249967 0.328E-03 0.4165324415 0.0181827528 23.7520 + 22 -154.1752884384 0.288E-03 0.4154411175 0.0182022158 26.6531 + 27 -154.1754108527 0.276E-03 0.4161527232 0.0182202830 29.6931 + 28 -154.1754019206 0.266E-03 0.4158946156 0.0182247805 30.8492 + 30 -154.1753882945 0.255E-03 0.4156351482 0.0182321371 34.3737 + 39 -154.1754974105 0.218E-03 0.4165674311 0.0182409476 37.5391 + 43 -154.1755417923 0.217E-03 0.4172424355 0.0182354535 38.5791 + 47 -154.1755554239 0.211E-03 0.4173852469 0.0182361298 41.8231 + 53 -154.1753923754 0.178E-03 0.4161646548 0.0182138181 42.8511 + 58 -154.1753926897 0.164E-03 0.4162969516 0.0182098886 45.6251 + 69 -154.1753726095 0.138E-03 0.4160786380 0.0182126625 47.1910 + 73 -154.1753735311 0.133E-03 0.4159884937 0.0182156354 48.2959 + 77 -154.1753660843 0.127E-03 0.4159277962 0.0182139953 51.4557 +========== ================= =========== =============== =============== ================= + n_d = 127111 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.529819 GB ] [ VIRT MEM : 14.215305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.349552 s ] [ CPU TIME: 11099.553658 s ] <<<<< .. + +* Number of generators 124031 + +.. >>>>> [ RES MEM : 4.529819 GB ] [ VIRT MEM : 14.215305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.350067 s ] [ CPU TIME: 11099.554119 s ] <<<<< .. + +* Number of selectors 124031 +* Number of comb teeth 100 +* pt2_n_tasks_max 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8455160399135574 + +Summary at N_det = 127111 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09299257 +# PT2 -0.08238384 0.00012515 +# rPT2 -0.08091005 0.00012292 +# +# E+PT2 -154.17537641 0.00012515 +# E+rPT2 -154.17390262 0.00012292 +# ============ ============================= + + N_det = 127111 + N_states = 1 + N_sop = 13092 + + * State 1 + < S^2 > = 2.00000003006391 + E = -154.092992570263 + Variance = 0.416009733871000 + PT norm = 0.134963661832976 + PT2 = -8.238384411988869E-002 + rPT2 = -8.091005214589801E-002 + E+PT2 = -154.175376414383 +/- 1.251548968099653E-004 + E+rPT2 = -154.173902622409 +/- 1.229159592561928E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.980028387576 + Vee = 149.377504424009 + Vecp = 0.000000000000000E+000 + T = 154.059711786260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1068 -154.19073565 + -0.1486 -154.18868317 + -0.1959 -154.18801785 + -0.2467 -154.18763897 + -0.2918 -154.18711358 + -0.3265 -154.18644115 + -0.3558 -154.18601602 + =========== =================== + +* Number of unique beta determinants 28066 +* Number of unique alpha determinants 60641 + +.. >>>>> [ RES MEM : 4.532047 GB ] [ VIRT MEM : 14.189255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.508207 s ] [ CPU TIME: 11287.919494 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 254225 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5164215490221977 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0929927587 2.000000 0.298E-02 + 2 -154.1027573480 2.000001 0.206E-03 + 3 -154.1029695506 2.000000 0.335E-04 + 4 -154.1030164630 2.000000 0.105E-04 + 5 -154.1030282371 2.000000 0.328E-06 + 6 -154.1030287918 2.000000 0.192E-07 + 7 -154.1030288288 2.000000 0.784E-09 + 8 -154.1030288305 2.000000 0.417E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.728714 GB ] [ VIRT MEM : 14.485260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.909798 s ] [ CPU TIME: 12314.472140 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.626640 GB ] [ VIRT MEM : 14.314354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.924707 s ] [ CPU TIME: 12315.543470 s ] <<<<< .. + +* Energy of state 1 -154.1030288304884 +* S^2 of state 1 2.000000011440180 +* Saved determinants 254225 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.503548 GB ] [ VIRT MEM : 14.187294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.354230 s ] [ CPU TIME: 12399.605002 s ] <<<<< .. + +* Number of generators 245231 + +.. >>>>> [ RES MEM : 4.503548 GB ] [ VIRT MEM : 14.187294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.355120 s ] [ CPU TIME: 12399.669244 s ] <<<<< .. + +* Number of selectors 245231 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* PT2 Energy denominator -154.1030288304884 + +.. >>>>> [ RES MEM : 4.531273 GB ] [ VIRT MEM : 14.210171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.958453 s ] [ CPU TIME: 12436.681302 s ] <<<<< .. + +* Number of generators 245231 + +.. >>>>> [ RES MEM : 4.531273 GB ] [ VIRT MEM : 14.210171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.959200 s ] [ CPU TIME: 12436.682026 s ] <<<<< .. + +* Number of selectors 245231 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 +* Number of tasks 285007 +* Number of fragmented tasks 7614 +* Number of threads for PT2 72 +* Memory (Gb) 2.757476781941950 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1767727473 0.160E-02 0.3893697775 0.0154023302 16.1071 + 4 -154.1774807159 0.131E-02 0.3940346508 0.0155210978 20.4423 + 5 -154.1777010619 0.106E-02 0.3948463909 0.0155784239 21.7466 + 8 -154.1775668362 0.666E-03 0.3937961785 0.0155453575 28.0711 + 11 -154.1771679790 0.527E-03 0.3912798739 0.0154833687 30.9301 + 14 -154.1770857245 0.445E-03 0.3902048213 0.0154946919 34.0072 + 15 -154.1770296758 0.411E-03 0.3890425829 0.0155153426 36.3352 + 18 -154.1772531239 0.327E-03 0.3905550633 0.0155466205 38.5847 + 22 -154.1772701495 0.333E-03 0.3911940488 0.0155331388 41.2151 + 24 -154.1771180230 0.350E-03 0.3903276207 0.0155013227 43.6787 + 26 -154.1770597500 0.316E-03 0.3899814625 0.0154912568 45.4658 + 27 -154.1770485047 0.304E-03 0.3896731773 0.0154969762 48.3653 + 30 -154.1770479586 0.290E-03 0.3896599693 0.0154994842 53.3803 + 32 -154.1770651834 0.271E-03 0.3896328658 0.0155081259 54.8704 + 36 -154.1772702520 0.245E-03 0.3912110541 0.0155373968 56.6981 + 38 -154.1772434464 0.232E-03 0.3909393240 0.0155372154 60.3675 + 41 -154.1773012080 0.205E-03 0.3911639772 0.0155491331 63.1871 + 44 -154.1772372335 0.195E-03 0.3907036120 0.0155380992 64.2466 + 48 -154.1772714832 0.183E-03 0.3909287427 0.0155416745 67.4401 + 53 -154.1774234824 0.175E-03 0.3919855875 0.0155642134 68.4972 + 58 -154.1774793739 0.163E-03 0.3920280455 0.0155813775 72.1102 + 61 -154.1775240661 0.159E-03 0.3925928194 0.0155810776 73.3221 + 67 -154.1775116870 0.151E-03 0.3924082030 0.0155814775 74.9781 + 71 -154.1774771236 0.145E-03 0.3921810434 0.0155753969 78.3793 + 74 -154.1774456239 0.137E-03 0.3918446650 0.0155755937 82.0201 + 84 -154.1773325693 0.123E-03 0.3910522436 0.0155599282 84.1710 + 87 -154.1773291447 0.119E-03 0.3910301807 0.0155581395 86.2479 + 92 -154.1773377363 0.122E-03 0.3911117411 0.0155585999 87.9773 +========== ================= =========== =============== =============== ================= + n_d = 254225 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.725208 GB ] [ VIRT MEM : 15.577595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.313647 s ] [ CPU TIME: 18747.323778 s ] <<<<< .. + +* Number of generators 245231 + +.. >>>>> [ RES MEM : 5.725208 GB ] [ VIRT MEM : 15.577595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.314417 s ] [ CPU TIME: 18747.324493 s ] <<<<< .. + +* Number of selectors 245231 +* Number of comb teeth 100 +* pt2_n_tasks_max 25 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8609518512487772 + +Summary at N_det = 254225 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10302883 +# PT2 -0.07427833 0.00012035 +# rPT2 -0.07314087 0.00011851 +# +# E+PT2 -154.17730716 0.00012035 +# E+rPT2 -154.17616970 0.00011851 +# ============ ============================= + + N_det = 254225 + N_states = 1 + N_sop = 21070 + + * State 1 + < S^2 > = 2.00000001144018 + E = -154.103028830488 + Variance = 0.390985375434975 + PT norm = 0.124706356034345 + PT2 = -7.427833434120704E-002 + rPT2 = -7.314087126486424E-002 + E+PT2 = -154.177307164830 +/- 1.203499838018011E-004 + E+rPT2 = -154.176169701753 +/- 1.185070014028668E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.990169535431 + Vee = 149.364614256207 + Vecp = 0.000000000000000E+000 + T = 154.072706841691 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0809 -154.19751251 + -0.1068 -154.19221189 + -0.1486 -154.18984971 + -0.1959 -154.18895408 + -0.2467 -154.18844136 + -0.2918 -154.18789796 + -0.3265 -154.18727760 + =========== =================== + +* Number of unique beta determinants 53563 +* Number of unique alpha determinants 109327 + +.. >>>>> [ RES MEM : 4.912342 GB ] [ VIRT MEM : 14.573776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 333.889994 s ] [ CPU TIME: 19107.390412 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 508499 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9974665790796280 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1030288535 2.000000 0.166E-02 + 2 -154.1088527989 2.000001 0.192E-03 + 3 -154.1090257658 2.000000 0.396E-04 + 4 -154.1090885632 2.000000 0.106E-04 + 5 -154.1091050462 2.000000 0.341E-06 + 6 -154.1091056785 2.000000 0.194E-07 + 7 -154.1091057197 2.000000 0.112E-08 + 8 -154.1091057221 2.000000 0.746E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.312340 GB ] [ VIRT MEM : 15.171394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.236368 s ] [ CPU TIME: 21298.435067 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.880459 GB ] [ VIRT MEM : 14.602535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.355298 s ] [ CPU TIME: 21306.975073 s ] <<<<< .. + +* Energy of state 1 -154.1091057220624 +* S^2 of state 1 2.000000006955903 +* Saved determinants 508499 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.870197 GB ] [ VIRT MEM : 14.593491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.980970 s ] [ CPU TIME: 21438.850448 s ] <<<<< .. + +* Number of generators 487008 + +.. >>>>> [ RES MEM : 4.870197 GB ] [ VIRT MEM : 14.593491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.982503 s ] [ CPU TIME: 21438.961007 s ] <<<<< .. + +* Number of selectors 487008 +* Number of comb teeth 100 +* pt2_n_tasks_max 49 +* PT2 Energy denominator -154.1091057220624 + +.. >>>>> [ RES MEM : 4.941597 GB ] [ VIRT MEM : 14.657394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 382.730647 s ] [ CPU TIME: 21484.487356 s ] <<<<< .. + +* Number of generators 487008 + +.. >>>>> [ RES MEM : 4.941597 GB ] [ VIRT MEM : 14.657394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 382.731969 s ] [ CPU TIME: 21484.488620 s ] <<<<< .. + +* Number of selectors 487008 +* Number of comb teeth 100 +* pt2_n_tasks_max 49 +* Number of tasks 554898 +* Number of fragmented tasks 8011 +* Number of threads for PT2 72 +* Memory (Gb) 5.511916369795800 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1784266161 0.653E-03 0.3756646941 0.0140069563 29.6601 + 4 -154.1786646885 0.507E-03 0.3776370544 0.0140351727 31.4675 + 5 -154.1786086551 0.349E-03 0.3753833369 0.0140738335 42.0655 + 7 -154.1785424020 0.219E-03 0.3739792699 0.0141053872 50.8415 + 10 -154.1794583378 0.525E-03 0.3807632153 0.0142098416 52.3495 + 13 -154.1790564857 0.457E-03 0.3784930902 0.0141495195 55.7444 + 15 -154.1788646722 0.394E-03 0.3763570150 0.0141397097 58.8525 + 18 -154.1788280871 0.371E-03 0.3759429088 0.0141342444 69.0246 + 20 -154.1786438592 0.356E-03 0.3748096741 0.0141043777 72.7055 + 22 -154.1787371521 0.329E-03 0.3750203666 0.0141335077 76.8705 + 27 -154.1783479753 0.335E-03 0.3729452031 0.0140598518 80.0666 + 28 -154.1783744491 0.323E-03 0.3728315133 0.0140736541 81.9838 + 29 -154.1784663494 0.325E-03 0.3734216613 0.0140895885 84.1935 + 30 -154.1785030556 0.316E-03 0.3735480783 0.0141005420 87.0355 + 32 -154.1784937661 0.291E-03 0.3738070104 0.0140939863 88.5255 + 34 -154.1785589903 0.268E-03 0.3742371262 0.0141037237 90.7585 + 36 -154.1785579559 0.256E-03 0.3742624980 0.0141008840 92.2985 + 37 -154.1785720921 0.250E-03 0.3743864735 0.0141025437 93.4225 + 38 -154.1785533691 0.243E-03 0.3743363203 0.0140960995 94.8835 + 40 -154.1785535707 0.234E-03 0.3743173995 0.0140954863 99.2425 + 41 -154.1785770629 0.229E-03 0.3746699617 0.0140937755 103.0010 + 47 -154.1784527904 0.220E-03 0.3739695371 0.0140720072 104.6255 + 48 -154.1784414618 0.216E-03 0.3738079242 0.0140724659 106.4990 + 50 -154.1784048487 0.218E-03 0.3734744505 0.0140697003 111.3835 + 54 -154.1784360005 0.201E-03 0.3736116028 0.0140762896 113.5595 + 55 -154.1783704058 0.208E-03 0.3731502285 0.0140668832 115.2635 + 60 -154.1784089372 0.183E-03 0.3733772887 0.0140751263 121.2356 + 67 -154.1783820007 0.164E-03 0.3730320410 0.0140752468 123.8075 + 74 -154.1784299632 0.151E-03 0.3734063531 0.0140822656 128.5435 + 76 -154.1784534585 0.150E-03 0.3735206295 0.0140862123 132.9973 + 78 -154.1784392997 0.147E-03 0.3733771734 0.0140854171 135.0856 + 82 -154.1784261951 0.142E-03 0.3732433646 0.0140855135 139.5302 + 87 -154.1785054765 0.136E-03 0.3738775266 0.0140963226 143.6436 + 88 -154.1784748245 0.138E-03 0.3736766670 0.0140916730 145.4105 + 103 -154.1785122118 0.121E-03 0.3740806994 0.0140918733 147.4695 + 104 -154.1785147297 0.120E-03 0.3740911871 0.0140923060 151.1099 + 107 -154.1785235326 0.119E-03 0.3740901122 0.0140958801 155.9212 + 113 -154.1784650653 0.111E-03 0.3736227511 0.0140892912 157.0015 + 120 -154.1784819419 0.108E-03 0.3736327414 0.0140951689 163.4051 +========== ================= =========== =============== =============== ================= + n_d = 508499 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.766880 GB ] [ VIRT MEM : 15.508327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.365189 s ] [ CPU TIME: 33192.820614 s ] <<<<< .. + +* Number of generators 487008 + +.. >>>>> [ RES MEM : 5.766880 GB ] [ VIRT MEM : 15.508327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 549.366439 s ] [ CPU TIME: 33192.821810 s ] <<<<< .. + +* Number of selectors 487008 +* Number of comb teeth 100 +* pt2_n_tasks_max 49 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8703443842856101 + +Summary at N_det = 508499 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10910572 +# PT2 -0.06933277 0.00010422 +# rPT2 -0.06836957 0.00010277 +# +# E+PT2 -154.17843849 0.00010422 +# E+rPT2 -154.17747529 0.00010277 +# ============ ============================= + + N_det = 508499 + N_states = 1 + N_sop = 32562 + + * State 1 + < S^2 > = 2.00000000695590 + E = -154.109105722062 + Variance = 0.373337351466987 + PT norm = 0.118693136888389 + PT2 = -6.933276656440922E-002 + rPT2 = -6.836957188265731E-002 + E+PT2 = -154.178438488627 +/- 1.042171484900681E-004 + E+rPT2 = -154.177475293945 +/- 1.027693279551738E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.008222602502 + Vee = 149.362255116423 + Vecp = 0.000000000000000E+000 + T = 154.087042156972 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0731 -154.19618357 + -0.0809 -154.19702074 + -0.1068 -154.19295468 + -0.1486 -154.19056788 + -0.1959 -154.18958677 + -0.2467 -154.18901839 + -0.2918 -154.18847451 + =========== =================== + +* Number of unique beta determinants 98676 +* Number of unique alpha determinants 200932 + +.. >>>>> [ RES MEM : 5.558155 GB ] [ VIRT MEM : 15.335995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.696281 s ] [ CPU TIME: 34046.505754 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1017006 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.942465651780367 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1091057241 2.000000 0.120E-02 + 2 -154.1135445632 2.000000 0.136E-03 + 3 -154.1136628448 2.000000 0.278E-04 + 4 -154.1137111313 2.000000 0.824E-05 + 5 -154.1137259847 2.000000 0.273E-06 + 6 -154.1137266092 2.000000 0.188E-07 + 7 -154.1137266503 2.000000 0.136E-08 + 8 -154.1137266533 2.000000 0.992E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.668007 GB ] [ VIRT MEM : 15.530426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.132819 s ] [ CPU TIME: 39973.507698 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.804401 GB ] [ VIRT MEM : 14.392719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.247364 s ] [ CPU TIME: 39979.404560 s ] <<<<< .. + +* Energy of state 1 -154.1137266533017 +* S^2 of state 1 1.999999998144241 +* Saved determinants 1017006 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.806637 GB ] [ VIRT MEM : 14.400311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.914755 s ] [ CPU TIME: 40179.741844 s ] <<<<< .. + +* Number of generators 966439 + +.. >>>>> [ RES MEM : 4.806637 GB ] [ VIRT MEM : 14.400311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.917208 s ] [ CPU TIME: 40179.916008 s ] <<<<< .. + +* Number of selectors 966439 +* Number of comb teeth 100 +* pt2_n_tasks_max 97 +* PT2 Energy denominator -154.1137266533017 + +.. >>>>> [ RES MEM : 4.961155 GB ] [ VIRT MEM : 14.534302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.888253 s ] [ CPU TIME: 40240.550611 s ] <<<<< .. + +* Number of generators 966439 + +.. >>>>> [ RES MEM : 4.961155 GB ] [ VIRT MEM : 14.534302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 671.890496 s ] [ CPU TIME: 40240.552794 s ] <<<<< .. + +* Number of selectors 966439 +* Number of comb teeth 100 +* pt2_n_tasks_max 97 +* Number of tasks 1076079 +* Number of fragmented tasks 8392 +* Number of threads for PT2 72 +* Memory (Gb) 10.30805007938296 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1779565720 0.117E-02 0.3503592861 0.0128716519 67.1678 + 4 -154.1783764236 0.855E-03 0.3515901719 0.0129698038 77.9010 + 6 -154.1792465579 0.749E-03 0.3578957608 0.0130878483 89.8031 + 8 -154.1795729916 0.789E-03 0.3599772748 0.0131210664 95.5299 + 9 -154.1790980543 0.829E-03 0.3566079030 0.0130576047 108.1868 + 11 -154.1790376588 0.870E-03 0.3561570951 0.0130475793 116.7699 + 12 -154.1792146967 0.813E-03 0.3579662004 0.0130575272 119.3888 + 14 -154.1791066497 0.734E-03 0.3569254162 0.0130465781 124.2800 + 15 -154.1791558368 0.684E-03 0.3574588009 0.0130518742 129.6809 + 19 -154.1790605485 0.570E-03 0.3574190275 0.0130141884 145.1489 + 25 -154.1791028057 0.475E-03 0.3585341978 0.0129999324 149.3720 + 27 -154.1791537301 0.435E-03 0.3586361386 0.0130181671 158.9808 + 28 -154.1791780519 0.420E-03 0.3589185443 0.0130163662 161.6070 + 29 -154.1791864400 0.414E-03 0.3591159142 0.0130139014 166.9138 + 30 -154.1792149911 0.401E-03 0.3591427660 0.0130221791 178.0636 + 33 -154.1791215524 0.349E-03 0.3587655935 0.0129987445 187.4728 + 36 -154.1791033583 0.310E-03 0.3585875600 0.0129986316 190.2258 + 41 -154.1790803709 0.262E-03 0.3585820667 0.0129870332 196.7210 + 42 -154.1790669108 0.256E-03 0.3584645523 0.0129842945 202.0128 + 43 -154.1790317486 0.240E-03 0.3581289574 0.0129808260 213.3556 + 50 -154.1790424249 0.223E-03 0.3583125681 0.0129807761 222.3859 + 54 -154.1790204250 0.201E-03 0.3579879206 0.0129812323 223.7219 + 55 -154.1789984263 0.199E-03 0.3578630107 0.0129777366 230.1979 + 62 -154.1790224365 0.183E-03 0.3581749113 0.0129764852 232.7688 + 63 -154.1789981651 0.182E-03 0.3580305795 0.0129731175 243.0739 + 71 -154.1789973622 0.167E-03 0.3581433235 0.0129677150 246.6379 + 73 -154.1790219400 0.168E-03 0.3585098230 0.0129647042 258.6549 + 78 -154.1790564499 0.163E-03 0.3587669794 0.0129694808 268.6078 + 85 -154.1790465756 0.150E-03 0.3586794474 0.0129669184 270.2428 + 89 -154.1789817071 0.144E-03 0.3582496524 0.0129569610 271.4905 + 90 -154.1789791220 0.143E-03 0.3582353494 0.0129565381 280.2798 + 93 -154.1790227059 0.136E-03 0.3585001809 0.0129639507 286.7038 + 104 -154.1790156024 0.122E-03 0.3583357154 0.0129654561 288.6478 + 105 -154.1790325301 0.122E-03 0.3584359842 0.0129685421 292.4148 + 107 -154.1790232311 0.120E-03 0.3583929114 0.0129667765 293.4478 + 112 -154.1790373932 0.120E-03 0.3583048270 0.0129735802 297.1588 + 118 -154.1790532115 0.116E-03 0.3584334933 0.0129749114 298.5428 + 120 -154.1790507395 0.116E-03 0.3584786449 0.0129721240 314.9358 + 126 -154.1790455681 0.112E-03 0.3585165610 0.0129693030 320.3637 + 131 -154.1790173204 0.112E-03 0.3584115332 0.0129632104 324.6141 + 147 -154.1789963773 0.102E-03 0.3582671788 0.0129601412 326.4113 +========== ================= =========== =============== =============== ================= + n_d = 1017006 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.112534 GB ] [ VIRT MEM : 15.443924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1003.515428 s ] [ CPU TIME: 63433.096137 s ] <<<<< .. + +* Number of generators 966439 + +.. >>>>> [ RES MEM : 5.112534 GB ] [ VIRT MEM : 15.443924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1003.517745 s ] [ CPU TIME: 63433.098397 s ] <<<<< .. + +* Number of selectors 966439 +* Number of comb teeth 100 +* pt2_n_tasks_max 97 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8779596130543753 + +Summary at N_det = 1017006 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11372665 +# PT2 -0.06527322 0.00010147 +# rPT2 -0.06443807 0.00010017 +# +# E+PT2 -154.17899987 0.00010147 +# E+rPT2 -154.17816473 0.00010017 +# ============ ============================= + + N_det = 1017006 + N_states = 1 + N_sop = 51599 + + * State 1 + < S^2 > = 1.99999999814424 + E = -154.113726653302 + Variance = 0.358297818207793 + PT norm = 0.113844013084890 + PT2 = -6.527322018807596E-002 + rPT2 = -6.443807316249885E-002 + E+PT2 = -154.178999873490 +/- 1.014684860934033E-004 + E+rPT2 = -154.178164726464 +/- 1.001702338529508E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.022841228062 + Vee = 149.358897071046 + Vecp = 0.000000000000000E+000 + T = 154.100397896670 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0684 -154.18946467 + -0.0731 -154.19311424 + -0.0809 -154.19533166 + -0.1068 -154.19299952 + -0.1486 -154.19086237 + -0.1959 -154.18990506 + -0.2467 -154.18933912 + =========== =================== + +* Number of unique beta determinants 180576 +* Number of unique alpha determinants 373213 + +.. >>>>> [ RES MEM : 4.443329 GB ] [ VIRT MEM : 14.752399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1039.456161 s ] [ CPU TIME: 65838.733869 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2034064 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.800236187875271 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1137266557 2.000000 0.104E-02 + 2 -154.1176068614 2.000000 0.111E-03 + 3 -154.1177071510 2.000000 0.230E-04 + 4 -154.1177482628 2.000000 0.735E-05 + 5 -154.1177626737 2.000000 0.345E-06 + 6 -154.1177635022 2.000000 0.345E-07 + 7 -154.1177635727 2.000000 0.262E-08 + 8 -154.1177635792 2.000000 0.280E-09 + 9 -154.1177635798 2.000000 0.272E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.685326 GB ] [ VIRT MEM : 17.077148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1339.951506 s ] [ CPU TIME: 85890.041005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.866814 GB ] [ VIRT MEM : 14.802723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1340.145322 s ] [ CPU TIME: 85896.950943 s ] <<<<< .. + +* Energy of state 1 -154.1177635797597 +* S^2 of state 1 1.999999971215397 +* Saved determinants 2034064 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.362652 GB ] [ VIRT MEM : 14.287788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.101726 s ] [ CPU TIME: 86247.890510 s ] <<<<< .. + +* Number of generators 1912301 + +.. >>>>> [ RES MEM : 4.362652 GB ] [ VIRT MEM : 14.287788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.106371 s ] [ CPU TIME: 86248.210574 s ] <<<<< .. + +* Number of selectors 1912301 +* Number of comb teeth 100 +* pt2_n_tasks_max 192 +* PT2 Energy denominator -154.1177635797597 + +.. >>>>> [ RES MEM : 4.704762 GB ] [ VIRT MEM : 14.589962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1367.929783 s ] [ CPU TIME: 86346.797683 s ] <<<<< .. + +* Number of generators 1912301 + +.. >>>>> [ RES MEM : 4.704762 GB ] [ VIRT MEM : 14.589962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1367.934199 s ] [ CPU TIME: 86346.802040 s ] <<<<< .. + +* Number of selectors 1912301 +* Number of comb teeth 100 +* pt2_n_tasks_max 192 +* Number of tasks 2104522 +* Number of fragmented tasks 8754 +* Number of threads for PT2 72 +* Memory (Gb) 10.41293718021363 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1799097330 0.161E-02 0.3448782460 0.0120955092 159.1993 + 5 -154.1800918499 0.837E-03 0.3471965919 0.0120859886 189.9254 + 6 -154.1794540479 0.952E-03 0.3421025508 0.0120284999 194.2263 + 7 -154.1799983188 0.986E-03 0.3451614498 0.0121255736 216.5383 + 8 -154.1800688712 0.908E-03 0.3461221851 0.0121311870 239.3601 + 9 -154.1799230195 0.811E-03 0.3453929424 0.0121082192 255.6913 + 10 -154.1800544605 0.740E-03 0.3459566224 0.0121364196 259.5382 + 12 -154.1800929404 0.613E-03 0.3458714615 0.0121497897 272.7283 + 13 -154.1800710231 0.563E-03 0.3461751863 0.0121335869 283.9843 + 17 -154.1796505986 0.561E-03 0.3437389088 0.0120585458 296.2933 + 18 -154.1798455708 0.573E-03 0.3452493478 0.0120836527 320.7953 + 19 -154.1799028933 0.544E-03 0.3456566888 0.0120919378 324.0156 + 21 -154.1799654713 0.494E-03 0.3461970480 0.0120998840 336.6113 + 22 -154.1799246987 0.473E-03 0.3460574876 0.0120905064 370.7622 + 27 -154.1800821686 0.376E-03 0.3471653532 0.0121118140 390.4703 + 29 -154.1801700664 0.363E-03 0.3476195976 0.0121282151 393.1595 + 30 -154.1801138404 0.355E-03 0.3473402341 0.0121155308 414.6163 + 34 -154.1800220147 0.330E-03 0.3471686712 0.0120920984 438.4083 + 35 -154.1802077191 0.339E-03 0.3482242215 0.0121257202 439.8873 + 36 -154.1801757775 0.331E-03 0.3480716776 0.0121175731 459.6753 + 41 -154.1801603935 0.302E-03 0.3477850123 0.0121220429 476.6934 + 43 -154.1801161781 0.292E-03 0.3475319064 0.0121137578 492.5794 + 48 -154.1800106210 0.260E-03 0.3469538323 0.0120945532 494.2703 + 50 -154.1799918102 0.250E-03 0.3470175039 0.0120848263 506.2543 + 53 -154.1800557190 0.240E-03 0.3472789925 0.0120993658 512.3453 + 54 -154.1800484758 0.236E-03 0.3472585514 0.0120977889 530.7664 + 61 -154.1800167583 0.218E-03 0.3473771416 0.0120813029 536.0755 + 63 -154.1800037689 0.215E-03 0.3473443386 0.0120780621 545.5903 + 71 -154.1799323634 0.184E-03 0.3466949244 0.0120723858 553.8961 + 74 -154.1799080388 0.172E-03 0.3465294305 0.0120715142 565.8743 + 76 -154.1798687762 0.170E-03 0.3463167012 0.0120644745 585.2573 + 81 -154.1798372828 0.161E-03 0.3462023628 0.0120566917 602.4763 + 97 -154.1797188512 0.147E-03 0.3453684735 0.0120400691 616.5623 + 104 -154.1797409551 0.144E-03 0.3456474920 0.0120397250 620.0739 + 105 -154.1797594186 0.144E-03 0.3457411116 0.0120434503 627.0515 + 109 -154.1798079915 0.139E-03 0.3460374357 0.0120530841 633.4073 + 111 -154.1797639688 0.140E-03 0.3457702272 0.0120461558 636.5886 + 115 -154.1797864820 0.140E-03 0.3459350105 0.0120484229 647.6923 + 119 -154.1797869360 0.136E-03 0.3460614069 0.0120459634 655.8723 + 120 -154.1797892486 0.135E-03 0.3460803677 0.0120463277 664.7661 + 125 -154.1797849248 0.131E-03 0.3460525363 0.0120451704 673.8513 + 126 -154.1797805171 0.130E-03 0.3460232074 0.0120445743 689.2383 + 142 -154.1798343281 0.118E-03 0.3463030393 0.0120540763 696.9873 + 143 -154.1798246936 0.118E-03 0.3462560525 0.0120520502 704.3294 + 144 -154.1798415548 0.118E-03 0.3464161362 0.0120535429 711.6953 + 153 -154.1798072120 0.113E-03 0.3461085550 0.0120501047 728.6725 + 156 -154.1798290597 0.112E-03 0.3461950891 0.0120554912 733.6584 + 159 -154.1798450558 0.109E-03 0.3463782432 0.0120562448 736.8152 + 165 -154.1798575495 0.106E-03 0.3464040893 0.0120595231 738.5726 + 169 -154.1798835233 0.105E-03 0.3466440716 0.0120613837 743.8792 +========== ================= =========== =============== =============== ================= + n_d = 2034064 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.679607 GB ] [ VIRT MEM : 16.005013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2121.244791 s ] [ CPU TIME: 139108.888064 s ] <<<<< .. + +* Number of generators 1912301 + +.. >>>>> [ RES MEM : 5.679607 GB ] [ VIRT MEM : 16.005013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2121.249198 s ] [ CPU TIME: 139108.892424 s ] <<<<< .. + +* Number of selectors 1912301 +* Number of comb teeth 100 +* pt2_n_tasks_max 192 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8839761633895954 + +Summary at N_det = 2034064 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11776358 +# PT2 -0.06211443 0.00010408 +# rPT2 -0.06137419 0.00010284 +# +# E+PT2 -154.17987801 0.00010408 +# E+rPT2 -154.17913777 0.00010284 +# ============ ============================= + + N_det = 2034064 + N_states = 1 + N_sop = 81488 + + * State 1 + < S^2 > = 1.99999997121540 + E = -154.117763579760 + Variance = 0.346588912929150 + PT norm = 0.109822445236249 + PT2 = -6.211442667853916E-002 + rPT2 = -6.137419439324570E-002 + E+PT2 = -154.179878006438 +/- 1.040831606149757E-004 + E+rPT2 = -154.179137774153 +/- 1.028427770203347E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.037324093276 + Vee = 149.355865615248 + Vecp = 0.000000000000000E+000 + T = 154.113875291224 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0644 -154.19862941 + -0.0684 -154.19345555 + -0.0731 -154.19404731 + -0.0809 -154.19528946 + -0.1068 -154.19327742 + -0.1486 -154.19121025 + -0.1959 -154.19023974 + =========== =================== + +* Number of unique beta determinants 335830 +* Number of unique alpha determinants 705723 + +.. >>>>> [ RES MEM : 5.160351 GB ] [ VIRT MEM : 15.478069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2234.006601 s ] [ CPU TIME: 146920.235958 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4068135 +* Number of threads for diagonalization 72 +* Memory(Gb) 7.480114102363586 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1177635824 2.000000 0.667E-03 + 2 -154.1204037431 2.000000 0.356E-04 + 3 -154.1204379305 2.000000 0.575E-05 + 4 -154.1204463726 2.000000 0.867E-06 + 5 -154.1204486628 2.000000 0.133E-06 + 6 -154.1204489518 2.000000 0.105E-07 + 7 -154.1204489769 2.000000 0.901E-09 + 8 -154.1204489790 2.000000 0.114E-09 + 9 -154.1204489792 2.000000 0.141E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.756550 GB ] [ VIRT MEM : 20.967102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3239.835009 s ] [ CPU TIME: 215116.751806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.119473 GB ] [ VIRT MEM : 16.419727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3240.239372 s ] [ CPU TIME: 215123.669564 s ] <<<<< .. + +* Energy of state 1 -154.1204489791619 +* S^2 of state 1 2.000000044916372 +* Saved determinants 4068135 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.413071 GB ] [ VIRT MEM : 15.722828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3289.713244 s ] [ CPU TIME: 215759.161387 s ] <<<<< .. + +* Number of generators 3760647 + +.. >>>>> [ RES MEM : 5.413071 GB ] [ VIRT MEM : 15.722828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3289.721699 s ] [ CPU TIME: 215759.769248 s ] <<<<< .. + +* Number of selectors 3760647 +* Number of comb teeth 100 +* pt2_n_tasks_max 377 +* PT2 Energy denominator -154.1204489791619 + +.. >>>>> [ RES MEM : 6.018661 GB ] [ VIRT MEM : 16.246773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3292.483504 s ] [ CPU TIME: 215899.394604 s ] <<<<< .. + +* Number of generators 3760647 + +.. >>>>> [ RES MEM : 6.018661 GB ] [ VIRT MEM : 16.246773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3292.491598 s ] [ CPU TIME: 215899.402624 s ] <<<<< .. + +* Number of selectors 3760647 +* Number of comb teeth 100 +* pt2_n_tasks_max 377 +* Number of tasks 4096217 +* Number of fragmented tasks 8937 +* Number of threads for PT2 72 +* Memory (Gb) 10.62134934846312 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1804474833 0.793E-03 0.3416306497 0.0113687135 287.1548 + 4 -154.1807986894 0.636E-03 0.3432312703 0.0114802106 341.1458 + 5 -154.1804757139 0.549E-03 0.3409310850 0.0114328849 380.3338 + 6 -154.1807616301 0.535E-03 0.3410859226 0.0115273123 417.9479 + 7 -154.1809953543 0.523E-03 0.3425704330 0.0115612845 439.0918 + 8 -154.1813318115 0.572E-03 0.3459015371 0.0115868637 489.0586 + 9 -154.1812623383 0.507E-03 0.3442844159 0.0116075606 532.8977 + 10 -154.1811572777 0.452E-03 0.3433192238 0.0115992257 548.6509 + 13 -154.1807126500 0.523E-03 0.3404058686 0.0115170733 605.9234 + 14 -154.1806038151 0.510E-03 0.3399322012 0.0114916402 627.9640 + 15 -154.1804207172 0.510E-03 0.3384981183 0.0114737658 654.1355 + 18 -154.1804152910 0.428E-03 0.3378483003 0.0114869770 695.5711 + 20 -154.1804540477 0.391E-03 0.3382093677 0.0114842054 741.3344 + 22 -154.1804145571 0.364E-03 0.3378918773 0.0114800992 756.2044 + 23 -154.1805535811 0.375E-03 0.3391525291 0.0114934183 760.3759 + 24 -154.1805596204 0.362E-03 0.3393834116 0.0114898311 772.4969 + 25 -154.1805265738 0.349E-03 0.3392272705 0.0114837947 788.1824 + 27 -154.1806010870 0.331E-03 0.3395423458 0.0115018425 810.1560 + 28 -154.1806140209 0.320E-03 0.3397348736 0.0115028800 847.5314 + 29 -154.1805782449 0.290E-03 0.3391882531 0.0115048811 866.2079 + 30 -154.1804852196 0.295E-03 0.3385556588 0.0114917362 915.7931 + 32 -154.1805650936 0.283E-03 0.3392379093 0.0114983290 953.8023 + 36 -154.1805952804 0.265E-03 0.3395484109 0.0115049965 973.2130 + 40 -154.1805079941 0.250E-03 0.3386196768 0.0115008182 1024.6349 + 41 -154.1804945817 0.244E-03 0.3384391420 0.0115006310 1026.4850 + 43 -154.1805183667 0.233E-03 0.3388807361 0.0114970465 1053.9128 + 44 -154.1805743441 0.233E-03 0.3393153738 0.0115023865 1104.9858 + 49 -154.1806312821 0.229E-03 0.3397867101 0.0115096341 1129.2259 + 51 -154.1805597517 0.238E-03 0.3390967257 0.0115047492 1136.0030 + 55 -154.1804415697 0.225E-03 0.3383243947 0.0114856718 1152.8618 + 58 -154.1804239224 0.221E-03 0.3384617054 0.0114773445 1158.9377 + 60 -154.1804777129 0.216E-03 0.3386881969 0.0114893254 1177.6129 + 61 -154.1804671962 0.213E-03 0.3385853755 0.0114887079 1180.6321 + 62 -154.1804892785 0.210E-03 0.3387273619 0.0114929683 1188.1686 + 63 -154.1804747391 0.207E-03 0.3385821759 0.0114922413 1207.8840 + 68 -154.1803989218 0.196E-03 0.3382912291 0.0114729143 1209.4999 + 69 -154.1804299531 0.196E-03 0.3385343766 0.0114763362 1253.0433 + 71 -154.1804247300 0.191E-03 0.3385777141 0.0114738916 1263.7560 + 74 -154.1803824652 0.179E-03 0.3381985344 0.0114709746 1277.5016 + 78 -154.1803550633 0.174E-03 0.3378277373 0.0114721667 1297.0519 + 80 -154.1803261465 0.172E-03 0.3375576819 0.0114698605 1335.8179 + 82 -154.1803141413 0.170E-03 0.3373751958 0.0114711607 1337.0589 + 86 -154.1802981931 0.164E-03 0.3372324189 0.0114693596 1368.5466 + 104 -154.1801467657 0.147E-03 0.3359134003 0.0114543362 1389.3069 + 105 -154.1801549267 0.146E-03 0.3359888742 0.0114548649 1408.7549 + 111 -154.1801965207 0.138E-03 0.3364093807 0.0114563652 1426.1226 + 115 -154.1802462083 0.135E-03 0.3367481380 0.0114627573 1483.9133 + 131 -154.1801382997 0.124E-03 0.3357704550 0.0114542515 1497.2333 + 137 -154.1801237746 0.122E-03 0.3357046908 0.0114511613 1517.3744 + 138 -154.1801072061 0.121E-03 0.3355602517 0.0114497632 1530.8464 + 142 -154.1801326505 0.119E-03 0.3357152052 0.0114537506 1535.1071 + 143 -154.1801240881 0.119E-03 0.3356853341 0.0114519080 1548.1347 + 149 -154.1800984679 0.114E-03 0.3355200055 0.0114480550 1555.9676 + 151 -154.1800764336 0.114E-03 0.3354012812 0.0114439166 1560.5612 + 152 -154.1800788594 0.113E-03 0.3354093607 0.0114444015 1566.4543 + 154 -154.1800882695 0.113E-03 0.3355106125 0.0114444220 1580.6484 + 157 -154.1800935286 0.111E-03 0.3355133161 0.0114461504 1581.7236 + 158 -154.1801003554 0.111E-03 0.3355243420 0.0114479253 1602.6913 + 159 -154.1801136294 0.110E-03 0.3356503332 0.0114490933 1605.7960 +========== ================= =========== =============== =============== ================= + n_d = 4068135 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.703953 GB ] [ VIRT MEM : 16.063171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4914.429571 s ] [ CPU TIME: 329472.635850 s ] <<<<< .. + +* Number of generators 3760647 + +.. >>>>> [ RES MEM : 6.703953 GB ] [ VIRT MEM : 16.063171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4914.437568 s ] [ CPU TIME: 329472.643774 s ] <<<<< .. + +* Number of selectors 3760647 +* Number of comb teeth 100 +* pt2_n_tasks_max 377 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8885480014086615 + +Summary at N_det = 4068135 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12044898 +# PT2 -0.05966465 0.00011031 +# rPT2 -0.05898928 0.00010906 +# +# E+PT2 -154.18011363 0.00011031 +# E+rPT2 -154.17943826 0.00010906 +# ============ ============================= + + N_det = 4068135 + N_states = 1 + N_sop = 124784 + + * State 1 + < S^2 > = 2.00000004491637 + E = -154.120448979162 + Variance = 0.335650333244041 + PT norm = 0.107000435877141 + PT2 = -5.966465024509635E-002 + rPT2 = -5.898927651587042E-002 + E+PT2 = -154.180113629407 +/- 1.103134983719544E-004 + E+rPT2 = -154.179438255678 +/- 1.090648052433871E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.043557234686 + Vee = 149.351902633278 + Vecp = 0.000000000000000E+000 + T = 154.121386015201 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0614 -154.18687046 + -0.0644 -154.19355133 + -0.0684 -154.19248428 + -0.0731 -154.19331959 + -0.0809 -154.19462343 + -0.1068 -154.19323069 + -0.1486 -154.19135067 + =========== =================== + +* Number of unique beta determinants 585023 +* Number of unique alpha determinants 1265545 + +.. >>>>> [ RES MEM : 6.683647 GB ] [ VIRT MEM : 17.432377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5321.913411 s ] [ CPU TIME: 357799.780914 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8136452 +* Number of threads for diagonalization 72 +* Memory(Gb) 14.52933079749346 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1204489796 2.000000 0.533E-03 + 2 -154.1228164729 2.000000 0.292E-04 + 3 -154.1228403610 2.000000 0.305E-05 + 4 -154.1228448170 2.000000 0.186E-06 + 5 -154.1228453618 2.000000 0.387E-07 + 6 -154.1228454549 2.000000 0.505E-08 + 7 -154.1228454661 2.000000 0.379E-09 + 8 -154.1228454670 2.000000 0.444E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.410767 GB ] [ VIRT MEM : 27.337673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8580.488121 s ] [ CPU TIME: 582293.968361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.257458 GB ] [ VIRT MEM : 18.000744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8581.268143 s ] [ CPU TIME: 582301.342094 s ] <<<<< .. + +* Energy of state 1 -154.1228454670123 +* S^2 of state 1 2.000000038243063 +* Saved determinants 8136452 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.467175 GB ] [ VIRT MEM : 14.686024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8678.076619 s ] [ CPU TIME: 583443.635930 s ] <<<<< .. + +* Number of generators 7478367 + +.. >>>>> [ RES MEM : 6.467175 GB ] [ VIRT MEM : 14.686024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8678.093747 s ] [ CPU TIME: 583444.849477 s ] <<<<< .. + +* Number of selectors 7478367 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1228454670123 + +.. >>>>> [ RES MEM : 7.703426 GB ] [ VIRT MEM : 15.758797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8684.299073 s ] [ CPU TIME: 583749.114003 s ] <<<<< .. + +* Number of generators 7478367 + +.. >>>>> [ RES MEM : 7.703426 GB ] [ VIRT MEM : 15.758797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8684.315275 s ] [ CPU TIME: 583749.130115 s ] <<<<< .. + +* Number of selectors 7478367 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 7840879 +* Number of fragmented tasks 9032 +* Number of threads for PT2 72 +* Memory (Gb) 11.02643623981625 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1801900529 0.474E-03 0.3268921010 0.0108912831 429.5511 + 4 -154.1800130116 0.355E-03 0.3252962457 0.0108751630 538.3942 + 5 -154.1794871337 0.704E-03 0.3211804553 0.0108114973 579.0411 + 6 -154.1793703737 0.573E-03 0.3199646198 0.0107983155 689.2844 + 7 -154.1798948531 0.728E-03 0.3233566900 0.0108801842 736.4060 + 8 -154.1800889401 0.663E-03 0.3247555043 0.0109123460 814.2791 + 9 -154.1802465567 0.604E-03 0.3258350430 0.0109325563 924.9182 + 12 -154.1802468462 0.476E-03 0.3252915549 0.0109460365 976.0821 + 13 -154.1801674990 0.445E-03 0.3242072494 0.0109477738 1001.2367 + 14 -154.1798898679 0.434E-03 0.3227230349 0.0108955279 1062.4901 + 15 -154.1798938361 0.404E-03 0.3225513876 0.0109010147 1099.8221 + 17 -154.1798123839 0.371E-03 0.3219778001 0.0108868491 1115.5771 + 18 -154.1801032765 0.418E-03 0.3239752433 0.0109268766 1154.5711 + 19 -154.1802112628 0.410E-03 0.3245854028 0.0109441607 1196.5904 + 20 -154.1801928437 0.389E-03 0.3243082657 0.0109425533 1252.6623 + 22 -154.1801816250 0.362E-03 0.3246932183 0.0109256328 1276.0691 + 23 -154.1802267272 0.349E-03 0.3250586844 0.0109303171 1286.5191 + 24 -154.1802972718 0.349E-03 0.3256038033 0.0109391961 1300.0811 + 25 -154.1803182902 0.335E-03 0.3257761067 0.0109392439 1358.0401 + 26 -154.1803110877 0.322E-03 0.3257132443 0.0109400663 1373.2171 + 27 -154.1803591479 0.315E-03 0.3261037562 0.0109484113 1411.7278 + 28 -154.1803762602 0.304E-03 0.3264572341 0.0109446984 1460.4414 + 29 -154.1803340938 0.294E-03 0.3263430063 0.0109342924 1529.7571 + 30 -154.1803263026 0.284E-03 0.3260427873 0.0109401866 1579.4521 + 32 -154.1801994833 0.285E-03 0.3252864310 0.0109194804 1630.6111 + 34 -154.1801096310 0.307E-03 0.3249580453 0.0108971764 1672.6631 + 35 -154.1802037291 0.313E-03 0.3256586274 0.0109103268 1714.9385 + 37 -154.1802634037 0.310E-03 0.3261853832 0.0109153294 1742.9621 + 39 -154.1802322028 0.311E-03 0.3259433541 0.0109113726 1781.5255 + 41 -154.1802551053 0.301E-03 0.3259931899 0.0109189889 1786.8901 + 42 -154.1803523654 0.309E-03 0.3265884400 0.0109360094 1856.4571 + 43 -154.1803172657 0.304E-03 0.3263357061 0.0109307182 1872.2880 + 44 -154.1803431885 0.298E-03 0.3264290886 0.0109374926 1898.7009 + 45 -154.1803925772 0.297E-03 0.3267179222 0.0109461771 1910.4851 + 47 -154.1803035516 0.288E-03 0.3260914221 0.0109345698 1947.3386 + 49 -154.1802019923 0.282E-03 0.3253439332 0.0109206725 1957.8081 + 50 -154.1802167548 0.277E-03 0.3254299027 0.0109232405 1977.6168 + 51 -154.1802022520 0.272E-03 0.3252248674 0.0109230979 1991.9068 + 52 -154.1802291792 0.264E-03 0.3253866093 0.0109280969 2021.1866 + 54 -154.1802450255 0.255E-03 0.3255583709 0.0109291638 2022.6691 + 55 -154.1802830103 0.248E-03 0.3257844511 0.0109351026 2024.2015 + 56 -154.1802792876 0.244E-03 0.3258964389 0.0109316566 2060.4315 + 58 -154.1802884488 0.236E-03 0.3258904980 0.0109348818 2110.2389 + 63 -154.1804795571 0.231E-03 0.3271059948 0.0109665009 2139.9909 + 68 -154.1804025906 0.224E-03 0.3265398732 0.0109561242 2171.7581 + 69 -154.1803926160 0.221E-03 0.3264755666 0.0109542477 2188.0011 + 73 -154.1804505586 0.222E-03 0.3268442129 0.0109640246 2219.0193 + 74 -154.1804036495 0.217E-03 0.3264460400 0.0109586034 2239.1730 + 75 -154.1803978570 0.214E-03 0.3263667124 0.0109585768 2266.6163 + 77 -154.1803775683 0.209E-03 0.3261936449 0.0109565205 2271.3293 + 82 -154.1804080903 0.197E-03 0.3264878004 0.0109568018 2296.7831 + 86 -154.1804588250 0.194E-03 0.3269269715 0.0109620829 2322.6740 + 87 -154.1804736029 0.192E-03 0.3270212840 0.0109645138 2352.4882 + 93 -154.1805350869 0.184E-03 0.3274153314 0.0109732280 2363.0489 + 95 -154.1805191321 0.180E-03 0.3272517142 0.0109718211 2369.8707 + 96 -154.1805334784 0.179E-03 0.3273737793 0.0109731005 2379.1073 + 97 -154.1805235018 0.177E-03 0.3272944591 0.0109724591 2409.3471 + 103 -154.1805709616 0.166E-03 0.3276187806 0.0109806446 2423.3177 + 104 -154.1805965436 0.166E-03 0.3277676566 0.0109850988 2446.2226 + 105 -154.1805993792 0.165E-03 0.3277918801 0.0109853332 2469.3305 + 107 -154.1806040938 0.159E-03 0.3277705276 0.0109870671 2470.9655 + 110 -154.1806086208 0.155E-03 0.3278564295 0.0109861306 2480.6290 + 113 -154.1806101643 0.152E-03 0.3278872518 0.0109859550 2497.3093 + 114 -154.1806092742 0.150E-03 0.3278816814 0.0109857250 2511.3289 + 115 -154.1806331647 0.145E-03 0.3280713021 0.0109882962 2522.2742 + 122 -154.1806757252 0.142E-03 0.3283290028 0.0109952798 2545.9871 + 123 -154.1806545039 0.142E-03 0.3282027814 0.0109920863 2570.0215 + 125 -154.1806192551 0.140E-03 0.3280285314 0.0109845578 2577.5911 + 127 -154.1806092006 0.138E-03 0.3279004574 0.0109846132 2611.4319 + 128 -154.1805974654 0.137E-03 0.3278322667 0.0109823884 2640.4654 + 136 -154.1805677293 0.130E-03 0.3275784026 0.0109789937 2648.8301 + 137 -154.1805776397 0.130E-03 0.3276445628 0.0109803290 2665.5832 + 138 -154.1806000456 0.131E-03 0.3277939781 0.0109837569 2682.6181 + 142 -154.1806380186 0.127E-03 0.3280371374 0.0109895607 2724.8342 + 148 -154.1806197792 0.124E-03 0.3278357585 0.0109887328 2739.1174 + 149 -154.1805972650 0.121E-03 0.3276732377 0.0109859397 2757.9471 + 151 -154.1805710692 0.122E-03 0.3274601294 0.0109828246 2765.0371 + 153 -154.1805828242 0.120E-03 0.3275543032 0.0109840011 2773.7401 + 155 -154.1805641680 0.120E-03 0.3274450890 0.0109806797 2803.2735 + 156 -154.1805596719 0.119E-03 0.3273990423 0.0109802551 2837.4867 + 161 -154.1805648494 0.114E-03 0.3274333586 0.0109811620 2853.3187 + 162 -154.1805763916 0.113E-03 0.3275146000 0.0109828968 2877.0275 + 171 -154.1806083666 0.111E-03 0.3278039102 0.0109854412 2897.6949 + 172 -154.1806095990 0.110E-03 0.3278048508 0.0109858489 2902.5412 + 175 -154.1806041798 0.109E-03 0.3277896722 0.0109845145 2909.7644 +========== ================= =========== =============== =============== ================= + n_d = 8136452 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.441498 GB ] [ VIRT MEM : 16.369144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11625.126390 s ] [ CPU TIME: 788136.130967 s ] <<<<< .. + +* Number of generators 7478367 + +.. >>>>> [ RES MEM : 8.441498 GB ] [ VIRT MEM : 16.369144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11625.143080 s ] [ CPU TIME: 788136.147555 s ] <<<<< .. + +* Number of selectors 7478367 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8921683456932786 + +Summary at N_det = 8136452 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12284547 +# PT2 -0.05775871 0.00010939 +# rPT2 -0.05713115 0.00010820 +# +# E+PT2 -154.18060418 0.00010939 +# E+rPT2 -154.17997662 0.00010820 +# ============ ============================= + + N_det = 8136452 + N_states = 1 + N_sop = 198319 + + * State 1 + < S^2 > = 2.00000003824306 + E = -154.122845467012 + Variance = 0.327789672170964 + PT norm = 0.104807034613569 + PT2 = -5.775871281601664E-002 + rPT2 = -5.713115481726810E-002 + E+PT2 = -154.180604179828 +/- 1.093865373699185E-004 + E+rPT2 = -154.179976621830 +/- 1.081980344906982E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.049028586556 + Vee = 149.348367864310 + Vecp = 0.000000000000000E+000 + T = 154.127995648189 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0590 -154.19652962 + -0.0614 -154.19101806 + -0.0644 -154.19355843 + -0.0684 -154.19275289 + -0.0731 -154.19332053 + -0.0809 -154.19441546 + -0.1068 -154.19327262 + =========== =================== + +* Number of unique beta determinants 951752 +* Number of unique alpha determinants 2142393 + +.. >>>>> [ RES MEM : 9.649364 GB ] [ VIRT MEM : 21.017822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13227.015997 s ] [ CPU TIME: 899478.195595 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16272929 +* Number of threads for diagonalization 72 +* Memory(Gb) 27.91029890626669 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1228454678 2.000000 0.655E-03 + 2 -154.1259018025 2.000000 0.513E-04 + 3 -154.1259391245 2.000000 0.410E-05 + 4 -154.1259452230 2.000000 0.176E-06 + 5 -154.1259457169 2.000000 0.257E-07 + 6 -154.1259457700 2.000000 0.218E-08 + 7 -154.1259457759 2.000000 0.208E-09 + 8 -154.1259457764 2.000000 0.197E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.296764 GB ] [ VIRT MEM : 41.028133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25950.534823 s ] [ CPU TIME: 1783136.891160 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.990093 GB ] [ VIRT MEM : 22.355267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25951.908322 s ] [ CPU TIME: 1783144.679010 s ] <<<<< .. + +* Energy of state 1 -154.1259457763881 +* S^2 of state 1 1.999999950112968 +* Saved determinants 16272929 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.384392 GB ] [ VIRT MEM : 16.485512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26149.081762 s ] [ CPU TIME: 1785409.549867 s ] <<<<< .. + +* Number of generators 15021826 + +.. >>>>> [ RES MEM : 9.384392 GB ] [ VIRT MEM : 16.485512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26149.115894 s ] [ CPU TIME: 1785411.967599 s ] <<<<< .. + +* Number of selectors 15021826 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1259457763881 + +.. >>>>> [ RES MEM : 10.456383 GB ] [ VIRT MEM : 17.306629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26159.170218 s ] [ CPU TIME: 1785880.809643 s ] <<<<< .. + +* Number of generators 15021826 + +.. >>>>> [ RES MEM : 10.456383 GB ] [ VIRT MEM : 17.306629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26159.201552 s ] [ CPU TIME: 1785880.840848 s ] <<<<< .. + +* Number of selectors 15021826 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 15384283 +* Number of fragmented tasks 9091 +* Number of threads for PT2 72 +* Memory (Gb) 10.62452184788883 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1819896848 0.134E-02 0.3207939210 0.0105368164 662.0280 + 4 -154.1811810766 0.120E-02 0.3150749691 0.0104202667 848.5111 + 5 -154.1813404027 0.908E-03 0.3154340978 0.0104757643 970.5625 + 6 -154.1816149834 0.771E-03 0.3170983466 0.0105355714 1116.6760 + 7 -154.1813543603 0.701E-03 0.3162212262 0.0104676461 1225.3196 + 8 -154.1813484976 0.568E-03 0.3164995865 0.0104545890 1348.3015 + 9 -154.1815037583 0.524E-03 0.3172559465 0.0104906837 1456.5746 + 10 -154.1814040823 0.480E-03 0.3160076913 0.0104910864 1494.6735 + 11 -154.1812630965 0.456E-03 0.3157531772 0.0104486767 1507.6064 + 12 -154.1812356838 0.419E-03 0.3160806219 0.0104297172 1586.2088 + 13 -154.1810967484 0.410E-03 0.3150867362 0.0104091212 1623.0935 + 14 -154.1809523508 0.406E-03 0.3142802956 0.0103817880 1726.2241 + 15 -154.1808972751 0.399E-03 0.3133487169 0.0103957813 1796.1920 + 18 -154.1811749615 0.433E-03 0.3150408863 0.0104401515 1879.7780 + 19 -154.1811159169 0.413E-03 0.3149568868 0.0104239082 1980.8810 + 20 -154.1811272982 0.391E-03 0.3149319452 0.0104332531 2113.2272 + 22 -154.1811401158 0.358E-03 0.3145373256 0.0104479958 2136.9911 + 23 -154.1809919180 0.342E-03 0.3137061789 0.0104246513 2140.4654 + 24 -154.1809955146 0.327E-03 0.3137377370 0.0104225184 2198.5671 + 25 -154.1811350472 0.344E-03 0.3146247797 0.0104463777 2249.9153 + 26 -154.1812052070 0.345E-03 0.3150850477 0.0104575765 2258.7181 + 27 -154.1811321997 0.340E-03 0.3145117135 0.0104468959 2370.4772 + 28 -154.1810271336 0.345E-03 0.3136713343 0.0104349699 2422.4130 + 29 -154.1809308257 0.336E-03 0.3130781335 0.0104186477 2502.8216 + 30 -154.1810057389 0.333E-03 0.3136041054 0.0104309262 2574.3023 + 32 -154.1809667396 0.312E-03 0.3136211162 0.0104183668 2662.0780 + 34 -154.1808914640 0.302E-03 0.3133542348 0.0104020802 2761.2210 + 35 -154.1808537771 0.293E-03 0.3131345681 0.0103938364 2767.0578 + 36 -154.1810215212 0.331E-03 0.3142561218 0.0104198281 2832.1480 + 39 -154.1811124099 0.314E-03 0.3152508194 0.0104256110 2898.0079 + 40 -154.1811192623 0.303E-03 0.3153661151 0.0104269565 2910.3588 + 41 -154.1810817903 0.298E-03 0.3152182585 0.0104172413 2964.3790 + 42 -154.1811104140 0.292E-03 0.3153441309 0.0104221857 3049.9962 + 43 -154.1811005015 0.285E-03 0.3152136708 0.0104217472 3078.4259 + 44 -154.1811178725 0.274E-03 0.3154251255 0.0104217743 3108.6282 + 45 -154.1811312100 0.268E-03 0.3154332240 0.0104252296 3183.3681 + 47 -154.1812421152 0.266E-03 0.3162177733 0.0104433687 3251.2650 + 48 -154.1812492051 0.261E-03 0.3162725691 0.0104440639 3260.7261 + 51 -154.1812572474 0.248E-03 0.3164715397 0.0104415348 3304.7181 + 52 -154.1812567280 0.244E-03 0.3165338333 0.0104385093 3318.6248 + 53 -154.1812807704 0.235E-03 0.3167986514 0.0104386731 3387.3630 + 54 -154.1812024086 0.243E-03 0.3162468654 0.0104276131 3422.4257 + 60 -154.1812068810 0.229E-03 0.3161793229 0.0104291957 3474.4085 + 61 -154.1812656525 0.225E-03 0.3165092305 0.0104398800 3483.4600 + 62 -154.1812558935 0.222E-03 0.3164516495 0.0104381272 3508.4453 + 63 -154.1812665556 0.219E-03 0.3164579258 0.0104409466 3532.6975 + 65 -154.1812522180 0.210E-03 0.3162010103 0.0104430984 3537.2210 + 67 -154.1812495959 0.204E-03 0.3162940814 0.0104409951 3551.9870 + 68 -154.1812394142 0.201E-03 0.3163249646 0.0104369462 3633.2421 + 71 -154.1811785517 0.198E-03 0.3158406439 0.0104302616 3636.0540 + 73 -154.1811990129 0.193E-03 0.3160642389 0.0104310669 3689.3424 + 74 -154.1812048192 0.191E-03 0.3160607161 0.0104327897 3694.2615 + 77 -154.1811718832 0.185E-03 0.3157839107 0.0104297527 3727.2801 + 78 -154.1811960679 0.185E-03 0.3159513724 0.0104337509 3763.0813 + 80 -154.1811937443 0.183E-03 0.3158024014 0.0104376892 3854.1441 + 85 -154.1811831631 0.172E-03 0.3159380101 0.0104288327 3868.8602 + 87 -154.1812167768 0.171E-03 0.3161209908 0.0104353459 3899.8685 + 89 -154.1812177160 0.164E-03 0.3161455849 0.0104353895 3908.9766 + 90 -154.1812307779 0.163E-03 0.3162271878 0.0104373504 3920.2490 + 91 -154.1812345903 0.161E-03 0.3162745957 0.0104371007 3926.1010 + 92 -154.1812219428 0.160E-03 0.3161849448 0.0104352473 3944.9639 + 93 -154.1812088806 0.159E-03 0.3161152772 0.0104326961 3971.9210 + 95 -154.1811658208 0.151E-03 0.3158763750 0.0104248069 3995.1365 + 96 -154.1811391713 0.152E-03 0.3156953767 0.0104206899 4021.0890 + 97 -154.1811332470 0.151E-03 0.3156313811 0.0104203953 4035.5442 + 100 -154.1811483218 0.147E-03 0.3157354164 0.0104231813 4039.5799 + 101 -154.1811339883 0.146E-03 0.3156718362 0.0104204043 4064.9467 + 103 -154.1811204016 0.140E-03 0.3156219682 0.0104178386 4076.8708 + 104 -154.1811181061 0.139E-03 0.3156501894 0.0104162287 4107.1308 + 105 -154.1811168281 0.138E-03 0.3156223794 0.0104165168 4119.6295 + 107 -154.1811276548 0.138E-03 0.3156810890 0.0104189200 4148.3583 + 109 -154.1811157778 0.133E-03 0.3155611358 0.0104186732 4163.7102 + 113 -154.1811269222 0.131E-03 0.3155745036 0.0104219492 4201.5456 + 114 -154.1811266610 0.130E-03 0.3155583736 0.0104221532 4203.1143 + 115 -154.1811251074 0.129E-03 0.3155876997 0.0104208032 4236.5124 + 120 -154.1811482701 0.123E-03 0.3158366397 0.0104219968 4274.9825 + 123 -154.1811440734 0.121E-03 0.3158544666 0.0104206980 4301.3790 + 124 -154.1811611798 0.122E-03 0.3160033045 0.0104224409 4337.2854 + 126 -154.1811322139 0.121E-03 0.3157791049 0.0104185142 4402.7928 + 131 -154.1811001881 0.120E-03 0.3155273213 0.0104148290 4437.9029 + 135 -154.1810943398 0.119E-03 0.3153620683 0.0104171170 4458.1724 + 137 -154.1810907711 0.117E-03 0.3152815813 0.0104178856 4469.1292 + 138 -154.1810732060 0.118E-03 0.3151522583 0.0104154420 4520.2264 + 139 -154.1810703954 0.117E-03 0.3151338875 0.0104150471 4524.0364 + 142 -154.1810498587 0.118E-03 0.3149562133 0.0104128368 4536.4026 + 144 -154.1810642701 0.118E-03 0.3150687336 0.0104144678 4540.1980 + 146 -154.1810679203 0.116E-03 0.3151249129 0.0104143882 4571.9379 + 147 -154.1810682007 0.115E-03 0.3151482629 0.0104138924 4586.5895 + 148 -154.1810759604 0.115E-03 0.3151925471 0.0104153933 4616.0923 + 149 -154.1810737430 0.114E-03 0.3151337548 0.0104163450 4652.8494 + 152 -154.1810584609 0.114E-03 0.3150560168 0.0104129561 4674.2045 + 153 -154.1810442197 0.114E-03 0.3149502970 0.0104107887 4716.3539 + 155 -154.1810223144 0.114E-03 0.3147863757 0.0104078270 4724.0810 + 156 -154.1810258198 0.113E-03 0.3148149709 0.0104082647 4726.9606 + 158 -154.1810264757 0.112E-03 0.3148158506 0.0104084727 4764.6294 + 162 -154.1810456375 0.109E-03 0.3149184256 0.0104115616 4785.0519 + 163 -154.1810469706 0.109E-03 0.3149363274 0.0104114621 4825.2184 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.472763 GB ] [ VIRT MEM : 21.241722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31034.010686 s ] [ CPU TIME: 2121924.923004 s ] <<<<< .. + +* Number of generators 15021826 + +.. >>>>> [ RES MEM : 13.472763 GB ] [ VIRT MEM : 21.241722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31034.043091 s ] [ CPU TIME: 2121924.955274 s ] <<<<< .. + +* Number of selectors 15021826 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 16272929 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12594578 +# PT2 -0.05507910 0.00010834 +# rPT2 -0.05451168 0.00010722 +# +# E+PT2 -154.18102488 0.00010834 +# E+rPT2 -154.18045745 0.00010722 +# ============ ============================= + + N_det = 16272929 + N_states = 1 + N_sop = 346922 + + * State 1 + < S^2 > = 1.99999995011297 + E = -154.125945776388 + Variance = 0.314737065351367 + PT norm = 0.102025346401077 + PT2 = -5.507909986276485E-002 + rPT2 = -5.451167846333917E-002 + E+PT2 = -154.181024876251 +/- 1.083369159002036E-004 + E+rPT2 = -154.180457454851 +/- 1.072208358520053E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.053693621507 + Vee = 149.341987322903 + Vecp = 0.000000000000000E+000 + T = 154.135940915171 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0571 -154.19046366 + -0.0590 -154.19273937 + -0.0614 -154.19131039 + -0.0644 -154.19284404 + -0.0684 -154.19251933 + -0.0731 -154.19304608 + -0.0809 -154.19406033 + =========== =================== + +Wall time: 8:37:48 + diff --git a/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.natorb.out b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.natorb.out new file mode 100644 index 0000000..4e0d6ee --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.natorb.out @@ -0,0 +1,201 @@ +Date: 26/02/2021 00:43:21 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.238:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019803 s ] [ CPU TIME: 0.029521 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023267 s ] [ CPU TIME: 0.029992 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035707 s ] [ CPU TIME: 0.030809 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047292 s ] [ CPU TIME: 0.031779 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087698 s ] [ CPU TIME: 1.006909 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109160 s ] [ CPU TIME: 2.204130 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 16272929 +* Dimension of the psi arrays 16272929 +* N_int 2 + Read psi_det +* Number of unique beta determinants 951752 +* Number of unique alpha determinants 2142393 + Read psi_coef 16272929 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.427734 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.118035 s ] [ CPU TIME: 3631.214180 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 3.427742 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.130348 s ] [ CPU TIME: 3632.087576 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9845269088 9.9845269088 + 6 1.9798109157 11.9643378245 + 7 1.9797797509 13.9441175754 + 8 1.9765859111 15.9207034865 + 9 1.9749606467 17.8956641331 + 10 1.9670512136 19.8627153468 + 11 1.9670460200 21.8297613667 + 12 1.9642417287 23.7940030954 + 13 1.9221223817 25.7161254771 + 14 0.9931040337 26.7092295108 + 15 0.9930232693 27.7022527801 + 16 0.0639587691 27.7662115492 + 17 0.0213129863 27.7875245355 + 18 0.0213027215 27.8088272570 + 19 0.0182690190 27.8270962760 + 20 0.0181927514 27.8452890273 + 21 0.0161842774 27.8614733047 + 22 0.0144712447 27.8759445494 + 23 0.0144442555 27.8903888049 + 24 0.0102006877 27.9005894926 + 25 0.0074909293 27.9080804219 + 26 0.0073997017 27.9154801236 + 27 0.0063744993 27.9218546229 + 28 0.0059234453 27.9277780681 + 29 0.0055726383 27.9333507064 + 30 0.0055497041 27.9389004105 + 31 0.0051909731 27.9440913837 + 32 0.0051849936 27.9492763772 + 33 0.0049795356 27.9542559129 + 34 0.0043922368 27.9586481497 + 35 0.0032694406 27.9619175903 + 36 0.0032565108 27.9651741011 + 37 0.0025553663 27.9677294674 + 38 0.0025103923 27.9702398597 + 39 0.0025073330 27.9727471927 + 40 0.0023879306 27.9751351233 + 41 0.0023853160 27.9775204394 + 42 0.0022433653 27.9797638047 + 43 0.0016881737 27.9814519783 + 44 0.0016836250 27.9831356033 + 45 0.0014160981 27.9845517014 + 46 0.0012193386 27.9857710400 + 47 0.0012179983 27.9869890383 + 48 0.0011853859 27.9881744242 + 49 0.0011829128 27.9893573370 + 50 0.0010707894 27.9904281265 + 51 0.0010480540 27.9914761805 + 52 0.0009653228 27.9924415033 + 53 0.0009647055 27.9934062088 + 54 0.0009339688 27.9943401776 + 55 0.0007505178 27.9950906954 + 56 0.0005377697 27.9956284651 + 57 0.0004869452 27.9961154103 + 58 0.0004195206 27.9965349308 + 59 0.0004191395 27.9969540703 + 60 0.0003163926 27.9972704629 + 61 0.0002931209 27.9975635839 + 62 0.0002566972 27.9978202811 + 63 0.0002565198 27.9980768009 + 64 0.0002328518 27.9983096526 + 65 0.0002318232 27.9985414758 + 66 0.0002289345 27.9987704103 + 67 0.0002181988 27.9989886091 + 68 0.0001556412 27.9991442503 + 69 0.0001370350 27.9992812853 + 70 0.0001223727 27.9994036580 + 71 0.0001223184 27.9995259764 + 72 0.0000914633 27.9996174397 + 73 0.0000875625 27.9997050022 + 74 0.0000714626 27.9997764649 + 75 0.0000710431 27.9998475080 + 76 0.0000670030 27.9999145110 + 77 0.0000279310 27.9999424419 + 78 0.0000276874 27.9999701293 + 79 0.0000187837 27.9999889131 + 80 0.0000110869 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.152532 s ] [ CPU TIME: 3633.654866 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.153382 s ] [ CPU TIME: 3633.715428 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:58 + diff --git a/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.nofci.out b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.nofci.out new file mode 100644 index 0000000..bdacafe --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.nofci.out @@ -0,0 +1,4680 @@ +Date: 26/02/2021 00:46:19 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.238:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001059 s ] [ CPU TIME: 0.161143 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002400 s ] [ CPU TIME: 0.231865 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018017 s ] [ CPU TIME: 1.102451 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019231 s ] [ CPU TIME: 1.171005 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024754 s ] [ CPU TIME: 1.480776 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027417 s ] [ CPU TIME: 1.643670 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030646 s ] [ CPU TIME: 1.832495 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044812 s ] [ CPU TIME: 2.711192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064371 s ] [ CPU TIME: 3.937102 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065027 s ] [ CPU TIME: 3.979049 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124063 s ] [ CPU TIME: 6.732432 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127185 s ] [ CPU TIME: 6.932589 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138433 s ] [ CPU TIME: 7.650642 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141056 s ] [ CPU TIME: 7.818704 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 82.9527790000000 s + wall time : 1.49137401580811 s ( x 55.6217140172258 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072540 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.588107 s ] [ CPU TIME: 88.729313 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 77.38095 % in 2.97554492950439 s 58.7376708984375 MB + Molecular integrals provided: + Size of MO map 57.8327674865723 MB + Number of MO integrals: 2975568 + cpu time : 237.681688000000 s + wall time : 3.47462296485901 s ( x 68.4050299568674 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.032585 s ] [ CPU TIME: 324.728692 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.033471 s ] [ CPU TIME: 324.791977 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.054710 s ] [ CPU TIME: 326.297787 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.055336 s ] [ CPU TIME: 326.342593 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.651279 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.075711 s ] [ CPU TIME: 327.788960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.148493 s ] [ CPU TIME: 332.902968 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.149103 s ] [ CPU TIME: 332.945982 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.828144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.150270 s ] [ CPU TIME: 333.019220 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.153032 s ] [ CPU TIME: 333.206567 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.153627 s ] [ CPU TIME: 333.248655 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.167280 s ] [ CPU TIME: 334.201735 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.167872 s ] [ CPU TIME: 334.244480 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.405842 s ] [ CPU TIME: 351.096912 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.421372 s ] [ CPU TIME: 352.182449 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.452554 s ] [ CPU TIME: 352.990741 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.453175 s ] [ CPU TIME: 353.035157 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.456520 s ] [ CPU TIME: 353.269863 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.463743 s ] [ CPU TIME: 353.775418 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.468422 s ] [ CPU TIME: 354.105077 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.469068 s ] [ CPU TIME: 354.150964 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.469672 s ] [ CPU TIME: 354.193243 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.470744 s ] [ CPU TIME: 354.268376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.471018 s ] [ CPU TIME: 354.288105 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.471649 s ] [ CPU TIME: 354.332193 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.479532 s ] [ CPU TIME: 354.888224 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.480142 s ] [ CPU TIME: 354.931594 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.481109 s ] [ CPU TIME: 354.987659 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.481769 s ] [ CPU TIME: 355.034207 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.040882 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.484251 s ] [ CPU TIME: 355.207404 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.041073 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.484807 s ] [ CPU TIME: 355.247360 s ] <<<<< .. + +* Energy of state 1 -153.6478822939966 +* S^2 of state 1 2.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.630721 s ] [ CPU TIME: 365.568539 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.631378 s ] [ CPU TIME: 365.615209 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633335 s ] [ CPU TIME: 365.753791 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633722 s ] [ CPU TIME: 365.781815 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633998 s ] [ CPU TIME: 365.801562 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6478822939966 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.042961 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.671677 s ] [ CPU TIME: 367.741241 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.043461 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.948494 s ] [ CPU TIME: 380.297295 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.043827 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.954653 s ] [ CPU TIME: 380.727183 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.061097 s ] [ CPU TIME: 387.952836 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.4633039092335043E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64788229 +# PT2 -0.68833083 0.00000000 +# rPT2 -0.49359448 0.00000000 +# +# E+PT2 -154.33621313 0.00000000 +# E+rPT2 -154.14147677 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.647882293997 + Variance = 1.57312633367336 + PT norm = 0.628113856084897 + PT2 = -0.688330834309376 + rPT2 = -0.493594477776524 + E+PT2 = -154.336213128306 +/- 0.000000000000000E+000 + E+rPT2 = -154.141476771773 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.062798 s ] [ CPU TIME: 388.070059 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.979391618011 + Vee = 150.104772140917 + Vecp = 0.000000000000000E+000 + T = 153.776917576052 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.101558 s ] [ CPU TIME: 390.731577 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.115631 s ] [ CPU TIME: 391.693669 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.118406 s ] [ CPU TIME: 391.878069 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.044960 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.147018 s ] [ CPU TIME: 393.842158 s ] <<<<< .. + +* Energy of state 1 -153.6823497515611 +* S^2 of state 1 2.000000000000000 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.236569 s ] [ CPU TIME: 400.071296 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.236862 s ] [ CPU TIME: 400.092515 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6823497515611 + +.. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.243367 s ] [ CPU TIME: 400.546175 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.243650 s ] [ CPU TIME: 400.566478 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3567537032067776E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2876868818 0.00 1.5102303004 0.2805059758 0.1942 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.456999 s ] [ CPU TIME: 414.289329 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.457296 s ] [ CPU TIME: 414.310497 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6375447778983334E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68234975 +# PT2 -0.60533713 0.00000000 +# rPT2 -0.47273276 0.00000000 +# +# E+PT2 -154.28768688 0.00000000 +# E+rPT2 -154.15508252 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.682349751561 + Variance = 1.51023030044653 + PT norm = 0.529628148596557 + PT2 = -0.605337130194364 + rPT2 = -0.472732764736129 + E+PT2 = -154.287686881755 +/- 0.000000000000000E+000 + E+rPT2 = -154.155082516297 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.043703420388 + Vee = 150.067341221051 + Vecp = 0.000000000000000E+000 + T = 153.844192840731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4936 -154.46339283 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.051785 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.508493 s ] [ CPU TIME: 417.871435 s ] <<<<< .. + +* Energy of state 1 -153.7027553967526 +* S^2 of state 1 2.000000000000000 +* Saved determinants 22 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.574208 s ] [ CPU TIME: 422.434546 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.574514 s ] [ CPU TIME: 422.456350 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7027553967526 + +.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.578838 s ] [ CPU TIME: 422.758236 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.579118 s ] [ CPU TIME: 422.778403 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 22 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3708332553505897E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 21 -154.2688821537 0.00 1.4635374183 0.2497689833 0.2047 +========== ================= =========== =============== =============== ================= + n_d = 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.834576 s ] [ CPU TIME: 439.790754 s ] <<<<< .. + +* Number of generators 22 + +.. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.834826 s ] [ CPU TIME: 439.810551 s ] <<<<< .. + +* Number of selectors 22 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1040322118447035 + +Summary at N_det = 22 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70275540 +# PT2 -0.56612676 0.00000000 +# rPT2 -0.45298512 0.00000000 +# +# E+PT2 -154.26888215 0.00000000 +# E+rPT2 -154.15574052 0.00000000 +# ============ ============================= + + N_det = 22 + N_states = 1 + N_sop = 10 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.702755396753 + Variance = 1.46353741826019 + PT norm = 0.499768929920276 + PT2 = -0.566126756975080 + rPT2 = -0.452985123277778 + E+PT2 = -154.268882153728 +/- 0.000000000000000E+000 + E+rPT2 = -154.155740520030 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.073220512818 + Vee = 150.043450633423 + Vecp = 0.000000000000000E+000 + T = 153.877194875597 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4727 -154.17083427 + -0.4936 -154.31827845 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.055908 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.917444 s ] [ CPU TIME: 445.599810 s ] <<<<< .. + +* Energy of state 1 -153.7135120764209 +* S^2 of state 1 2.000000000000000 +* Saved determinants 52 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 32 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.976600 s ] [ CPU TIME: 449.703719 s ] <<<<< .. + +* Number of generators 50 + +.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.976886 s ] [ CPU TIME: 449.724603 s ] <<<<< .. + +* Number of selectors 50 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7135120764209 + +.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.981542 s ] [ CPU TIME: 450.049185 s ] <<<<< .. + +* Number of generators 50 + +.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.981822 s ] [ CPU TIME: 450.069337 s ] <<<<< .. + +* Number of selectors 50 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 50 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4033191129565239E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 49 -154.2600450581 0.00 1.4335926020 0.2375737537 0.2428 +========== ================= =========== =============== =============== ================= + n_d = 52 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.241180 s ] [ CPU TIME: 466.612742 s ] <<<<< .. + +* Number of generators 50 + +.. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.241514 s ] [ CPU TIME: 466.636873 s ] <<<<< .. + +* Number of selectors 50 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1254599058101293 + +Summary at N_det = 52 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71351208 +# PT2 -0.54653298 0.00000000 +# rPT2 -0.44161649 0.00000000 +# +# E+PT2 -154.26004506 0.00000000 +# E+rPT2 -154.15512857 0.00000000 +# ============ ============================= + + N_det = 52 + N_states = 1 + N_sop = 12 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.713512076421 + Variance = 1.43359260203494 + PT norm = 0.487415381072505 + PT2 = -0.546532981632808 + rPT2 = -0.441616493559396 + E+PT2 = -154.260045058054 +/- 0.000000000000000E+000 + E+rPT2 = -154.155128569980 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.085488649999 + Vee = 150.029442660054 + Vecp = 0.000000000000000E+000 + T = 153.892714306479 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4530 -154.13135726 + -0.4727 -154.15760615 + -0.4936 -154.26903829 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.056965 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.283576 s ] [ CPU TIME: 469.576005 s ] <<<<< .. + +* Energy of state 1 -153.7340090960780 +* S^2 of state 1 2.000000000000000 +* Saved determinants 106 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 59 +* Number of unique alpha determinants 61 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.363791 s ] [ CPU TIME: 475.177184 s ] <<<<< .. + +* Number of generators 104 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.364066 s ] [ CPU TIME: 475.197839 s ] <<<<< .. + +* Number of selectors 104 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7340090960780 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.368434 s ] [ CPU TIME: 475.506268 s ] <<<<< .. + +* Number of generators 104 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.368708 s ] [ CPU TIME: 475.526240 s ] <<<<< .. + +* Number of selectors 104 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 104 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4618034064769745E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 102 -154.2479902625 0.00 1.3900666427 0.2145646805 0.4513 +========== ================= =========== =============== =============== ================= + n_d = 106 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.837837 s ] [ CPU TIME: 507.494824 s ] <<<<< .. + +* Number of generators 104 + +.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.838123 s ] [ CPU TIME: 507.515116 s ] <<<<< .. + +* Number of selectors 104 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1653752099045234 + +Summary at N_det = 106 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73400910 +# PT2 -0.51398117 0.00000000 +# rPT2 -0.42318139 0.00000000 +# +# E+PT2 -154.24799026 0.00000000 +# E+rPT2 -154.15719048 0.00000000 +# ============ ============================= + + N_det = 106 + N_states = 1 + N_sop = 26 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.734009096078 + Variance = 1.39006664273961 + PT norm = 0.463211269814693 + PT2 = -0.513981166453821 + rPT2 = -0.423181387301070 + E+PT2 = -154.247990262532 +/- 0.000000000000000E+000 + E+rPT2 = -154.157190483379 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.081362081234 + Vee = 149.992753799007 + Vecp = 0.000000000000000E+000 + T = 153.904779579104 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4416 -154.20452210 + -0.4530 -154.18005430 + -0.4727 -154.17250583 + -0.4936 -154.24089718 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.076061 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.899107 s ] [ CPU TIME: 511.707006 s ] <<<<< .. + +* Energy of state 1 -153.7564718028935 +* S^2 of state 1 2.000000000000000 +* Saved determinants 214 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 106 +* Number of unique alpha determinants 123 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.046681 s ] [ CPU TIME: 521.916429 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.047014 s ] [ CPU TIME: 521.940196 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7564718028935 + +.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.051264 s ] [ CPU TIME: 522.231729 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.051551 s ] [ CPU TIME: 522.252439 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 206 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5787557438015938E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 202 -154.2341035249 0.00 1.3367220071 0.1908906550 0.7477 +========== ================= =========== =============== =============== ================= + n_d = 214 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.888998 s ] [ CPU TIME: 579.947280 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.889277 s ] [ CPU TIME: 579.967200 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2095319623426666 + +Summary at N_det = 214 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.75647180 +# PT2 -0.47763172 0.00000000 +# rPT2 -0.40107101 0.00000000 +# +# E+PT2 -154.23410352 0.00000000 +# E+rPT2 -154.15754282 0.00000000 +# ============ ============================= + + N_det = 214 + N_states = 1 + N_sop = 45 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.756471802893 + Variance = 1.33672200709524 + PT norm = 0.436910351191334 + PT2 = -0.477631722007263 + rPT2 = -0.401071013539889 + E+PT2 = -154.234103524901 +/- 0.000000000000000E+000 + E+rPT2 = -154.157542816433 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.099780875263 + Vee = 149.966951850052 + Vecp = 0.000000000000000E+000 + T = 153.926537615272 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4232 -154.16393396 + -0.4416 -154.18114092 + -0.4530 -154.17540247 + -0.4727 -154.17260771 + -0.4936 -154.21705552 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.203282 s ] [ CPU TIME: 602.225016 s ] <<<<< .. + +* Energy of state 1 -153.7885103850050 +* S^2 of state 1 2.000000000000000 +* Saved determinants 431 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 193 +* Number of unique alpha determinants 217 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.333066 s ] [ CPU TIME: 611.148722 s ] <<<<< .. + +* Number of generators 420 + +.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.333363 s ] [ CPU TIME: 611.170257 s ] <<<<< .. + +* Number of selectors 420 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7885103850050 + +.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.337778 s ] [ CPU TIME: 611.482595 s ] <<<<< .. + +* Number of generators 420 + +.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.338050 s ] [ CPU TIME: 611.502428 s ] <<<<< .. + +* Number of selectors 420 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 420 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8137678354978561E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 302 -154.2193584556 0.315E-02 1.2679900404 0.1619031524 1.0000 + 414 -154.2195040076 0.00 1.2639642549 0.1624457436 1.2636 +========== ================= =========== =============== =============== ================= + n_d = 431 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.621175 s ] [ CPU TIME: 699.831127 s ] <<<<< .. + +* Number of generators 420 + +.. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.621529 s ] [ CPU TIME: 699.857237 s ] <<<<< .. + +* Number of selectors 420 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2717488996539815 + +Summary at N_det = 431 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78851039 +# PT2 -0.43099362 0.00000000 +# rPT2 -0.37076451 0.00000000 +# +# E+PT2 -154.21950401 0.00000000 +# E+rPT2 -154.15927489 0.00000000 +# ============ ============================= + + N_det = 431 + N_states = 1 + N_sop = 85 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.788510385005 + Variance = 1.26396425485615 + PT norm = 0.403045584985660 + PT2 = -0.430993622573909 + rPT2 = -0.370764506606471 + E+PT2 = -154.219504007579 +/- 0.000000000000000E+000 + E+rPT2 = -154.159274891611 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.140365044749 + Vee = 149.937959560182 + Vecp = 0.000000000000000E+000 + T = 153.964075492517 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4011 -154.18046480 + -0.4232 -154.17425710 + -0.4416 -154.17925578 + -0.4530 -154.17667497 + -0.4727 -154.17481778 + -0.4936 -154.20200453 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.618851 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.049455 s ] [ CPU TIME: 730.279115 s ] <<<<< .. + +* Energy of state 1 -153.8261867336500 +* S^2 of state 1 2.000000000000000 +* Saved determinants 869 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 341 +* Number of unique alpha determinants 389 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.267509 s ] [ CPU TIME: 745.276663 s ] <<<<< .. + +* Number of generators 839 + +.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.267791 s ] [ CPU TIME: 745.297967 s ] <<<<< .. + +* Number of selectors 839 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8261867336500 + +.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.272136 s ] [ CPU TIME: 745.609143 s ] <<<<< .. + +* Number of generators 839 + +.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.272436 s ] [ CPU TIME: 745.630727 s ] <<<<< .. + +* Number of selectors 839 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 839 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1288088981062174E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 347 -154.2079557950 0.412E-02 1.1763740922 0.1369770666 1.0133 + 751 -154.2098926137 0.284E-02 1.1813634198 0.1377235809 2.0147 + 831 -154.2066733671 0.00 1.1691021204 0.1368658482 2.3266 +========== ================= =========== =============== =============== ================= + n_d = 869 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.618197 s ] [ CPU TIME: 906.326376 s ] <<<<< .. + +* Number of generators 839 + +.. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.618460 s ] [ CPU TIME: 906.344991 s ] <<<<< .. + +* Number of selectors 839 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3446744153781475 + +Summary at N_det = 869 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82618673 +# PT2 -0.38048663 0.00000000 +# rPT2 -0.33468033 0.00000000 +# +# E+PT2 -154.20667337 0.00000000 +# E+rPT2 -154.16086706 0.00000000 +# ============ ============================= + + N_det = 869 + N_states = 1 + N_sop = 143 + + * State 1 + < S^2 > = 2.00000000000000 + E = -153.826186733650 + Variance = 1.16910212036320 + PT norm = 0.369953846056982 + PT2 = -0.380486633434255 + rPT2 = -0.334680326647638 + E+PT2 = -154.206673367084 +/- 0.000000000000000E+000 + E+rPT2 = -154.160867060298 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.121410967219 + Vee = 149.864499010525 + Vecp = 0.000000000000000E+000 + T = 153.980905616000 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3708 -154.17563441 + -0.4011 -154.17762736 + -0.4232 -154.17542448 + -0.4416 -154.17781850 + -0.4530 -154.17658023 + -0.4727 -154.17550484 + -0.4936 -154.19238057 + =========== =================== + +* Number of unique alpha determinants 667 +* Number of unique beta determinants 562 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.670772 s ] [ CPU TIME: 909.954282 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.671570 s ] [ CPU TIME: 910.010250 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.672138 s ] [ CPU TIME: 910.050268 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.672435 s ] [ CPU TIME: 910.070660 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1748 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4413202404975891E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8262024935 2.000011 0.255E-01 + 2 -153.8752376663 2.000019 0.291E-02 + 3 -153.8763964821 2.000003 0.178E-03 + 4 -153.8765348891 2.000000 0.332E-05 + 5 -153.8765398846 2.000000 0.176E-06 + 6 -153.8765401063 2.000000 0.971E-08 + 7 -153.8765401198 2.000000 0.301E-09 + 8 -153.8765401203 2.000000 0.847E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.704802 s ] [ CPU TIME: 912.356210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.705111 s ] [ CPU TIME: 912.378686 s ] <<<<< .. + +* Energy of state 1 -153.8765401203024 +* S^2 of state 1 2.000000004253177 +* Saved determinants 1748 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.861644 s ] [ CPU TIME: 922.389958 s ] <<<<< .. + +* Number of generators 1707 + +.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.861931 s ] [ CPU TIME: 922.411180 s ] <<<<< .. + +* Number of selectors 1707 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8765401203024 + +.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.873996 s ] [ CPU TIME: 923.261622 s ] <<<<< .. + +* Number of generators 1707 + +.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.874296 s ] [ CPU TIME: 923.282500 s ] <<<<< .. + +* Number of selectors 1707 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1707 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2240196574479341E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1928128468 0.356E-03 1.0472277774 0.1042008887 1.3764 +========== ================= =========== =============== =============== ================= + n_d = 1748 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.688167 s ] [ CPU TIME: 1042.520991 s ] <<<<< .. + +* Number of generators 1707 + +.. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.688521 s ] [ CPU TIME: 1042.545173 s ] <<<<< .. + +* Number of selectors 1707 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4412703480253088 + +Summary at N_det = 1748 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87654012 +# PT2 -0.31652287 0.00008629 +# rPT2 -0.28664077 0.00007814 +# +# E+PT2 -154.19306299 0.00008629 +# E+rPT2 -154.16318089 0.00007814 +# ============ ============================= + + N_det = 1748 + N_states = 1 + N_sop = 278 + + * State 1 + < S^2 > = 2.00000000425318 + E = -153.876540120302 + Variance = 1.04858087371249 + PT norm = 0.322876594124207 + PT2 = -0.316522870988890 + rPT2 = -0.286640772525338 + E+PT2 = -154.193062991291 +/- 8.628859302024121E-005 + E+rPT2 = -154.163180892828 +/- 7.814231207423422E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.061336321080 + Vee = 149.746078988484 + Vecp = 0.000000000000000E+000 + T = 153.988897605249 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3347 -154.17698699 + -0.3708 -154.17649314 + -0.4011 -154.17715458 + -0.4232 -154.17613766 + -0.4416 -154.17732131 + -0.4530 -154.17667348 + -0.4727 -154.17603172 + =========== =================== + +* Number of unique alpha determinants 1288 +* Number of unique beta determinants 954 + +.. >>>>> [ RES MEM : 1.213650 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.747939 s ] [ CPU TIME: 1046.466102 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3499 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8569914847612381E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8765450778 2.000003 0.218E-01 + 2 -153.9259127986 2.000012 0.218E-02 + 3 -153.9269263673 2.000003 0.130E-03 + 4 -153.9270448247 2.000000 0.243E-05 + 5 -153.9270495289 2.000000 0.907E-07 + 6 -153.9270497048 2.000000 0.383E-08 + 7 -153.9270497113 2.000000 0.175E-09 + 8 -153.9270497116 2.000000 0.780E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.796042 s ] [ CPU TIME: 1049.750849 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.796394 s ] [ CPU TIME: 1049.774361 s ] <<<<< .. + +* Energy of state 1 -153.9270497115670 +* S^2 of state 1 2.000000021699075 +* Saved determinants 3499 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.916955 s ] [ CPU TIME: 1056.086745 s ] <<<<< .. + +* Number of generators 3430 + +.. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.917269 s ] [ CPU TIME: 1056.108337 s ] <<<<< .. + +* Number of selectors 3430 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9270497115670 + +.. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.928135 s ] [ CPU TIME: 1056.887603 s ] <<<<< .. + +* Number of generators 3430 + +.. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.928444 s ] [ CPU TIME: 1056.909800 s ] <<<<< .. + +* Number of selectors 3430 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 +* Number of tasks 3430 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4136581756174564E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1849940822 0.350E-03 0.9177477652 0.0783809859 2.1682 +========== ================= =========== =============== =============== ================= + n_d = 3499 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.367020 s ] [ CPU TIME: 1225.146641 s ] <<<<< .. + +* Number of generators 3430 + +.. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.367335 s ] [ CPU TIME: 1225.169550 s ] <<<<< .. + +* Number of selectors 3430 +* Number of comb teeth 67 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5355760288929438 + +Summary at N_det = 3499 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.92704971 +# PT2 -0.25897672 0.00013519 +# rPT2 -0.24010573 0.00012534 +# +# E+PT2 -154.18602643 0.00013519 +# E+rPT2 -154.16715544 0.00012534 +# ============ ============================= + + N_det = 3499 + N_states = 1 + N_sop = 515 + + * State 1 + < S^2 > = 2.00000002169907 + E = -153.927049711567 + Variance = 0.922978735037959 + PT norm = 0.280347116735692 + PT2 = -0.258976722608888 + rPT2 = -0.240105731302528 + E+PT2 = -154.186026434176 +/- 1.351857594956348E-004 + E+rPT2 = -154.167155442870 +/- 1.253351085703835E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.118465143589 + Vee = 149.713112661315 + Vecp = 0.000000000000000E+000 + T = 154.028483163662 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2866 -154.18766283 + -0.3347 -154.18279857 + -0.3708 -154.18089987 + -0.4011 -154.18034071 + -0.4232 -154.17925913 + -0.4416 -154.17959799 + -0.4530 -154.17899086 + =========== =================== + +* Number of unique alpha determinants 2456 +* Number of unique beta determinants 1651 + +.. >>>>> [ RES MEM : 1.229824 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.434347 s ] [ CPU TIME: 1229.853893 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7001 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1666473224759102E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9270994745 2.000028 0.189E-01 + 2 -153.9774086057 2.000009 0.148E-02 + 3 -153.9782197797 2.000002 0.112E-03 + 4 -153.9783256222 2.000000 0.178E-05 + 5 -153.9783291387 2.000000 0.654E-07 + 6 -153.9783292580 2.000000 0.302E-08 + 7 -153.9783292634 2.000000 0.186E-09 + 8 -153.9783292637 2.000000 0.116E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.233669 GB ] [ VIRT MEM : 8.266518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.523161 s ] [ CPU TIME: 1236.160838 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.523798 s ] [ CPU TIME: 1236.206934 s ] <<<<< .. + +* Energy of state 1 -153.9783292636741 +* S^2 of state 1 2.000000026071115 +* Saved determinants 7001 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.743836 s ] [ CPU TIME: 1247.114453 s ] <<<<< .. + +* Number of generators 6871 + +.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.744136 s ] [ CPU TIME: 1247.136440 s ] <<<<< .. + +* Number of selectors 6871 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9783292636741 + +.. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.754604 s ] [ CPU TIME: 1247.865133 s ] <<<<< .. + +* Number of generators 6871 + +.. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.754893 s ] [ CPU TIME: 1247.886025 s ] <<<<< .. + +* Number of selectors 6871 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 6871 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7929270032793284E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1814216884 0.872E-03 0.7797740739 0.0570530730 3.7185 + 39 -154.1821076316 0.784E-04 0.7821936520 0.0572524264 4.7403 +========== ================= =========== =============== =============== ================= + n_d = 7001 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.776941 s ] [ CPU TIME: 1593.792184 s ] <<<<< .. + +* Number of generators 6871 + +.. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.777213 s ] [ CPU TIME: 1593.813825 s ] <<<<< .. + +* Number of selectors 6871 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6299889032043472 + +Summary at N_det = 7001 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97832926 +# PT2 -0.20377934 0.00006745 +# rPT2 -0.19274433 0.00006380 +# +# E+PT2 -154.18210861 0.00006745 +# E+rPT2 -154.17107360 0.00006380 +# ============ ============================= + + N_det = 7001 + N_states = 1 + N_sop = 938 + + * State 1 + < S^2 > = 2.00000002607112 + E = -153.978329263674 + Variance = 0.782208963683847 + PT norm = 0.239274045435253 + PT2 = -0.203779344534997 + rPT2 = -0.192744332732910 + E+PT2 = -154.182108608209 +/- 6.745191945789840E-005 + E+rPT2 = -154.171073596407 +/- 6.379927875974595E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.137996395744 + Vee = 149.652722849793 + Vecp = 0.000000000000000E+000 + T = 154.057124675232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2401 -154.18701911 + -0.2866 -154.18729524 + -0.3347 -154.18485916 + -0.3708 -154.18330380 + -0.4011 -154.18256200 + -0.4232 -154.18160640 + -0.4416 -154.18159593 + =========== =================== + +* Number of unique alpha determinants 4572 +* Number of unique beta determinants 2736 + +.. >>>>> [ RES MEM : 1.191574 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.966454 s ] [ CPU TIME: 1607.231334 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14006 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3220577910542488E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9783349932 2.000003 0.159E-01 + 2 -154.0261998133 2.000007 0.806E-03 + 3 -154.0269492386 2.000001 0.137E-03 + 4 -154.0270522787 2.000000 0.219E-05 + 5 -154.0270572376 2.000000 0.877E-07 + 6 -154.0270574391 2.000000 0.527E-08 + 7 -154.0270574501 2.000000 0.435E-09 + 8 -154.0270574509 2.000000 0.256E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.206863 GB ] [ VIRT MEM : 8.229626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.158652 s ] [ CPU TIME: 1621.033790 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.201256 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.159859 s ] [ CPU TIME: 1621.121039 s ] <<<<< .. + +* Energy of state 1 -154.0270574508903 +* S^2 of state 1 2.000000001607221 +* Saved determinants 14006 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.497840 s ] [ CPU TIME: 1636.904540 s ] <<<<< .. + +* Number of generators 13746 + +.. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.498161 s ] [ CPU TIME: 1636.928291 s ] <<<<< .. + +* Number of selectors 13746 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0270574508903 + +.. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.511198 s ] [ CPU TIME: 1637.850119 s ] <<<<< .. + +* Number of generators 13746 + +.. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.511528 s ] [ CPU TIME: 1637.873836 s ] <<<<< .. + +* Number of selectors 13746 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 13988 +* Number of fragmented tasks 242 +* Number of threads for PT2 72 +* Memory (Gb) 0.1551934086531401 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1812236198 0.759E-03 0.6406746137 0.0401185099 3.3197 + 14 -154.1814906844 0.204E-03 0.6403649714 0.0402354707 4.6252 + 22 -154.1813385379 0.172E-03 0.6390103456 0.0402288484 5.7333 +========== ================= =========== =============== =============== ================= + n_d = 14006 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.339091 s ] [ CPU TIME: 2047.685895 s ] <<<<< .. + +* Number of generators 13746 + +.. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.339426 s ] [ CPU TIME: 2047.710232 s ] <<<<< .. + +* Number of selectors 13746 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7176108676303883 + +Summary at N_det = 14006 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.02705745 +# PT2 -0.15428109 0.00017160 +# rPT2 -0.14831456 0.00016496 +# +# E+PT2 -154.18133854 0.00017160 +# E+rPT2 -154.17537201 0.00016496 +# ============ ============================= + + N_det = 14006 + N_states = 1 + N_sop = 1789 + + * State 1 + < S^2 > = 2.00000000160722 + E = -154.027057450890 + Variance = 0.639010345589587 + PT norm = 0.200571305139914 + PT2 = -0.154281087056596 + rPT2 = -0.148314562980201 + E+PT2 = -154.181338537947 +/- 1.715951744590338E-004 + E+rPT2 = -154.175372013870 +/- 1.649590613790975E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.162531749799 + Vee = 149.594548474799 + Vecp = 0.000000000000000E+000 + T = 154.091106217065 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1927 -154.18972090 + -0.2401 -154.18852666 + -0.2866 -154.18818763 + -0.3347 -154.18652620 + -0.3708 -154.18525294 + -0.4011 -154.18450540 + -0.4232 -154.18366970 + =========== =================== + +* Number of unique alpha determinants 8534 +* Number of unique beta determinants 4464 + +.. >>>>> [ RES MEM : 1.382317 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.444260 s ] [ CPU TIME: 2055.082904 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 28024 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6250086054205894E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0270596022 2.000001 0.114E-01 + 2 -154.0650682053 2.000003 0.526E-03 + 3 -154.0657834379 2.000000 0.126E-03 + 4 -154.0658727333 2.000000 0.271E-05 + 5 -154.0658790421 2.000000 0.118E-06 + 6 -154.0658793160 2.000000 0.672E-08 + 7 -154.0658793318 2.000000 0.457E-09 + 8 -154.0658793328 2.000000 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.408722 GB ] [ VIRT MEM : 8.416279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.978441 s ] [ CPU TIME: 2092.843184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.397629 GB ] [ VIRT MEM : 8.397305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.981968 s ] [ CPU TIME: 2093.093898 s ] <<<<< .. + +* Energy of state 1 -154.0658793327824 +* S^2 of state 1 2.000000027350236 +* Saved determinants 28024 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.548815 s ] [ CPU TIME: 2120.382691 s ] <<<<< .. + +* Number of generators 27447 + +.. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.549227 s ] [ CPU TIME: 2120.412624 s ] <<<<< .. + +* Number of selectors 27447 +* Number of comb teeth 99 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0658793327824 + +.. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.566667 s ] [ CPU TIME: 2121.647306 s ] <<<<< .. + +* Number of generators 27447 + +.. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.567013 s ] [ CPU TIME: 2121.672642 s ] <<<<< .. + +* Number of selectors 27447 +* Number of comb teeth 99 +* pt2_n_tasks_max 3 +* Number of tasks 27993 +* Number of fragmented tasks 273 +* Number of threads for PT2 72 +* Memory (Gb) 0.3070427316799760 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1817657056 0.101E-02 0.5132068572 0.0282747820 4.0861 + 5 -154.1815651720 0.523E-03 0.5126689704 0.0282084776 5.1709 + 12 -154.1821375456 0.287E-03 0.5149038466 0.0283578684 6.1942 + 14 -154.1820023603 0.272E-03 0.5142260702 0.0283279754 8.4802 + 29 -154.1818731571 0.146E-03 0.5128796156 0.0283210380 9.7368 + 36 -154.1817370566 0.889E-04 0.5122280707 0.0282925250 10.7589 +========== ================= =========== =============== =============== ================= + n_d = 28024 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.447948 s ] [ CPU TIME: 2889.398058 s ] <<<<< .. + +* Number of generators 27447 + +.. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.448316 s ] [ CPU TIME: 2889.424812 s ] <<<<< .. + +* Number of selectors 27447 +* Number of comb teeth 99 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7866662125706395 + +Summary at N_det = 28024 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06587933 +# PT2 -0.11592895 0.00009343 +# rPT2 -0.11273813 0.00009085 +# +# E+PT2 -154.18180828 0.00009343 +# E+rPT2 -154.17861747 0.00009085 +# ============ ============================= + + N_det = 28024 + N_states = 1 + N_sop = 3319 + + * State 1 + < S^2 > = 2.00000002735024 + E = -154.065879332782 + Variance = 0.512740965288201 + PT norm = 0.168234605052466 + PT2 = -0.115928947635039 + rPT2 = -0.112738133507467 + E+PT2 = -154.181808280417 +/- 9.342612466756339E-005 + E+rPT2 = -154.178617466290 +/- 9.085467547773623E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.154399824619 + Vee = 149.529967758041 + Vecp = 0.000000000000000E+000 + T = 154.108733126751 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1483 -154.18890198 + -0.1927 -154.18929918 + -0.2401 -154.18877093 + -0.2866 -154.18849975 + -0.3347 -154.18734939 + -0.3708 -154.18636136 + -0.4011 -154.18571444 + =========== =================== + +* Number of unique alpha determinants 15594 +* Number of unique beta determinants 7704 + +.. >>>>> [ RES MEM : 1.682285 GB ] [ VIRT MEM : 8.636971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.682526 s ] [ CPU TIME: 2906.092662 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 56059 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1205373071134090 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0658806752 2.000001 0.732E-02 + 2 -154.0911262478 2.000002 0.286E-03 + 3 -154.0917968512 2.000000 0.252E-04 + 4 -154.0918419779 2.000000 0.512E-05 + 5 -154.0918470170 2.000000 0.464E-06 + 6 -154.0918476474 2.000000 0.227E-07 + 7 -154.0918477000 2.000000 0.143E-08 + 8 -154.0918477036 2.000000 0.892E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.729218 GB ] [ VIRT MEM : 8.707142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.979971 s ] [ CPU TIME: 2999.202420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.706875 GB ] [ VIRT MEM : 8.669048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.983344 s ] [ CPU TIME: 2999.445392 s ] <<<<< .. + +* Energy of state 1 -154.0918477036191 +* S^2 of state 1 2.000000013645363 +* Saved determinants 56059 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.247975 s ] [ CPU TIME: 3048.698239 s ] <<<<< .. + +* Number of generators 54678 + +.. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.248412 s ] [ CPU TIME: 3048.730064 s ] <<<<< .. + +* Number of selectors 54678 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.0918477036191 + +.. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.271298 s ] [ CPU TIME: 3050.372624 s ] <<<<< .. + +* Number of generators 54678 + +.. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.271699 s ] [ CPU TIME: 3050.402779 s ] <<<<< .. + +* Number of selectors 54678 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 58776 +* Number of fragmented tasks 2902 +* Number of threads for PT2 72 +* Memory (Gb) 0.6107622722536326 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1829715147 0.355E-03 0.4270031965 0.0209839823 5.7303 + 4 -154.1828554936 0.441E-03 0.4255653487 0.0209896685 7.0663 + 7 -154.1830960731 0.456E-03 0.4269640633 0.0210231167 8.6541 + 8 -154.1829727856 0.434E-03 0.4265843357 0.0209836202 11.0758 + 22 -154.1834098805 0.237E-03 0.4291439093 0.0210565286 12.3823 + 25 -154.1835214202 0.223E-03 0.4295781084 0.0210816003 13.4874 + 27 -154.1835084070 0.221E-03 0.4296224004 0.0210745248 15.1988 + 33 -154.1834475672 0.161E-03 0.4290250869 0.0210724205 16.3834 + 39 -154.1833732228 0.138E-03 0.4287761486 0.0210530244 18.2331 +========== ================= =========== =============== =============== ================= + n_d = 56059 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.709919 s ] [ CPU TIME: 4355.568472 s ] <<<<< .. + +* Number of generators 54678 + +.. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.710348 s ] [ CPU TIME: 4355.599035 s ] <<<<< .. + +* Number of selectors 54678 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8313707888042929 + +Summary at N_det = 56059 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09184770 +# PT2 -0.09147422 0.00011891 +# rPT2 -0.08958901 0.00011646 +# +# E+PT2 -154.18332193 0.00011891 +# E+rPT2 -154.18143671 0.00011646 +# ============ ============================= + + N_det = 56059 + N_states = 1 + N_sop = 6275 + + * State 1 + < S^2 > = 2.00000001364536 + E = -154.091847703619 + Variance = 0.428487864200158 + PT norm = 0.145061639205581 + PT2 = -9.147422176165818E-002 + rPT2 = -8.958901102773054E-002 + E+PT2 = -154.183321925381 +/- 1.189087535483647E-004 + E+rPT2 = -154.181436714647 +/- 1.164581390011164E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.142078796050 + Vee = 149.476792602658 + Vecp = 0.000000000000000E+000 + T = 154.123618882728 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1127 -154.19234744 + -0.1483 -154.19042731 + -0.1927 -154.19006290 + -0.2401 -154.18948460 + -0.2866 -154.18914031 + -0.3347 -154.18819556 + -0.3708 -154.18735737 + =========== =================== + +* Number of unique beta determinants 14995 +* Number of unique alpha determinants 28387 + +.. >>>>> [ RES MEM : 1.902126 GB ] [ VIRT MEM : 8.782597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.392947 s ] [ CPU TIME: 4403.712309 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 112150 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2327178865671158 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0918478604 2.000000 0.361E-02 + 2 -154.1042988860 2.000001 0.297E-03 + 3 -154.1047173535 2.000000 0.619E-04 + 4 -154.1047856392 2.000000 0.924E-05 + 5 -154.1047989945 2.000000 0.775E-06 + 6 -154.1048004002 2.000000 0.461E-07 + 7 -154.1048005067 2.000000 0.325E-08 + 8 -154.1048005149 2.000000 0.277E-09 + 9 -154.1048005156 2.000000 0.330E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.020069 GB ] [ VIRT MEM : 8.918011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.249908 s ] [ CPU TIME: 4679.627489 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.970074 GB ] [ VIRT MEM : 8.842319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.257480 s ] [ CPU TIME: 4680.172194 s ] <<<<< .. + +* Energy of state 1 -154.1048005155735 +* S^2 of state 1 2.000000035454896 +* Saved determinants 112150 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.746940 s ] [ CPU TIME: 4732.965179 s ] <<<<< .. + +* Number of generators 108314 + +.. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.747493 s ] [ CPU TIME: 4733.005209 s ] <<<<< .. + +* Number of selectors 108314 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.1048005155735 + +.. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.799590 s ] [ CPU TIME: 4736.746110 s ] <<<<< .. + +* Number of generators 108314 + +.. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.800112 s ] [ CPU TIME: 4736.784401 s ] <<<<< .. + +* Number of selectors 108314 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 117276 +* Number of fragmented tasks 3265 +* Number of threads for PT2 72 +* Memory (Gb) 1.218369017466903 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1854420215 0.159E-02 0.3955004034 0.0176826935 9.3427 + 5 -154.1852741023 0.886E-03 0.3931892181 0.0176855687 11.1033 + 7 -154.1847173219 0.739E-03 0.3893043107 0.0176040956 12.4237 + 9 -154.1844093402 0.647E-03 0.3873882901 0.0175565176 14.6342 + 15 -154.1841533780 0.403E-03 0.3860471682 0.0175018253 16.3902 + 19 -154.1841077430 0.313E-03 0.3862569123 0.0174821426 17.9192 + 20 -154.1840432004 0.314E-03 0.3858228655 0.0174718020 19.2472 + 24 -154.1841794992 0.244E-03 0.3868885111 0.0174896855 20.9702 + 30 -154.1842556883 0.192E-03 0.3874464700 0.0174989616 22.6082 + 34 -154.1841914904 0.174E-03 0.3872334473 0.0174817106 24.2962 + 40 -154.1841719892 0.145E-03 0.3870673993 0.0174801162 25.9146 + 45 -154.1841230938 0.135E-03 0.3868260940 0.0174695964 27.3679 + 50 -154.1841276234 0.122E-03 0.3868867551 0.0174692808 28.5527 + 55 -154.1840725270 0.115E-03 0.3866929305 0.0174552436 30.2890 +========== ================= =========== =============== =============== ================= + n_d = 112150 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.552977 s ] [ CPU TIME: 6913.737852 s ] <<<<< .. + +* Number of generators 108314 + +.. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.564460 s ] [ CPU TIME: 6914.551947 s ] <<<<< .. + +* Number of selectors 108314 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8536822132965592 + +Summary at N_det = 112150 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10480052 +# PT2 -0.07928407 0.00010550 +# rPT2 -0.07792384 0.00010369 +# +# E+PT2 -154.18408458 0.00010550 +# E+rPT2 -154.18272436 0.00010369 +# ============ ============================= + + N_det = 112150 + N_states = 1 + N_sop = 10670 + + * State 1 + < S^2 > = 2.00000003545490 + E = -154.104800515573 + Variance = 0.386817248860154 + PT norm = 0.132120317580507 + PT2 = -7.928406609564631E-002 + rPT2 = -7.792384473627680E-002 + E+PT2 = -154.184084581669 +/- 1.054954351184529E-004 + E+rPT2 = -154.182724360310 +/- 1.036855236036854E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.154363997982 + Vee = 149.455827981979 + Vecp = 0.000000000000000E+000 + T = 154.143915893385 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0896 -154.19132589 + -0.1127 -154.19199655 + -0.1483 -154.19078123 + -0.1927 -154.19038011 + -0.2401 -154.18985324 + -0.2866 -154.18951467 + -0.3347 -154.18871023 + =========== =================== + +* Number of unique beta determinants 26550 +* Number of unique alpha determinants 48585 + +.. >>>>> [ RES MEM : 2.442616 GB ] [ VIRT MEM : 9.151375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.591463 s ] [ CPU TIME: 6988.071149 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 224383 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4412296935915947 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1048005488 2.000000 0.221E-02 + 2 -154.1125089401 2.000001 0.211E-03 + 3 -154.1127431877 2.000000 0.422E-04 + 4 -154.1127931614 2.000000 0.454E-05 + 5 -154.1128023037 2.000000 0.373E-06 + 6 -154.1128031426 2.000000 0.293E-07 + 7 -154.1128032109 2.000000 0.270E-08 + 8 -154.1128032176 2.000000 0.275E-09 + 9 -154.1128032183 2.000000 0.246E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.695213 GB ] [ VIRT MEM : 9.456367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.116521 s ] [ CPU TIME: 7584.241579 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.595081 GB ] [ VIRT MEM : 9.305481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.136772 s ] [ CPU TIME: 7585.696868 s ] <<<<< .. + +* Energy of state 1 -154.1128032182836 +* S^2 of state 1 2.000000024015633 +* Saved determinants 224383 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.898253 s ] [ CPU TIME: 7654.604748 s ] <<<<< .. + +* Number of generators 216014 + +.. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.899055 s ] [ CPU TIME: 7654.662989 s ] <<<<< .. + +* Number of selectors 216014 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* PT2 Energy denominator -154.1128032182836 + +.. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.020741 s ] [ CPU TIME: 7663.280602 s ] <<<<< .. + +* Number of generators 216014 + +.. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.021539 s ] [ CPU TIME: 7663.337791 s ] <<<<< .. + +* Number of selectors 216014 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 232109 +* Number of fragmented tasks 3505 +* Number of threads for PT2 72 +* Memory (Gb) 2.434181845858693 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1847520133 0.379E-03 0.3633098965 0.0152665040 16.4688 + 6 -154.1849085162 0.389E-03 0.3635090261 0.0153109114 18.6198 + 7 -154.1851567744 0.448E-03 0.3650407093 0.0153502930 20.1126 + 8 -154.1851595579 0.402E-03 0.3657448499 0.0153249399 21.3587 + 11 -154.1850360669 0.271E-03 0.3645421541 0.0153183186 22.9866 + 12 -154.1847847104 0.340E-03 0.3628467765 0.0152822763 25.1406 + 18 -154.1848509062 0.228E-03 0.3628884070 0.0153051066 26.3916 + 19 -154.1847442170 0.241E-03 0.3622026912 0.0152879936 29.7581 + 23 -154.1846952767 0.205E-03 0.3619464802 0.0152767064 30.9306 + 27 -154.1847040687 0.199E-03 0.3619301186 0.0152797681 33.1986 + 29 -154.1846417671 0.175E-03 0.3613316452 0.0152789431 34.1996 + 32 -154.1846125272 0.158E-03 0.3608862971 0.0152834839 35.5396 + 35 -154.1845072067 0.147E-03 0.3600552445 0.0152723923 37.6186 + 37 -154.1844800081 0.147E-03 0.3597976560 0.0152707039 39.6056 + 42 -154.1846266436 0.131E-03 0.3606395707 0.0152983580 40.9398 + 49 -154.1847607475 0.118E-03 0.3614264632 0.0153223153 42.6906 + 55 -154.1847899893 0.114E-03 0.3614644613 0.0153311687 45.1685 + 63 -154.1847719602 0.108E-03 0.3613663811 0.0153280950 47.5187 + 74 -154.1847713776 0.101E-03 0.3613918604 0.0153279218 48.5887 +========== ================= =========== =============== =============== ================= + n_d = 224383 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.613305 s ] [ CPU TIME: 11168.023676 s ] <<<<< .. + +* Number of generators 216014 + +.. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.614083 s ] [ CPU TIME: 11168.080922 s ] <<<<< .. + +* Number of selectors 216014 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8670744031542216 + +Summary at N_det = 224383 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11280322 +# PT2 -0.07201286 0.00009772 +# rPT2 -0.07092507 0.00009624 +# +# E+PT2 -154.18481608 0.00009772 +# E+rPT2 -154.18372829 0.00009624 +# ============ ============================= + + N_det = 224383 + N_states = 1 + N_sop = 17117 + + * State 1 + < S^2 > = 2.00000002401563 + E = -154.112803218284 + Variance = 0.361625080323365 + PT norm = 0.123843128300900 + PT2 = -7.201285699359819E-002 + rPT2 = -7.092507064381547E-002 + E+PT2 = -154.184816075277 +/- 9.771957154602954E-005 + E+rPT2 = -154.183728288927 +/- 9.624347379804216E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.150387428070 + Vee = 149.432132196827 + Vecp = 0.000000000000000E+000 + T = 154.155632405915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0779 -154.19390203 + -0.0896 -154.19228777 + -0.1127 -154.19223170 + -0.1483 -154.19114595 + -0.1927 -154.19069584 + -0.2401 -154.19018457 + -0.2866 -154.18984562 + =========== =================== + +* Number of unique beta determinants 46840 +* Number of unique alpha determinants 83817 + +.. >>>>> [ RES MEM : 3.255478 GB ] [ VIRT MEM : 9.774536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.234854 s ] [ CPU TIME: 11354.030529 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 448773 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8428972586989403 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1128032356 2.000000 0.152E-02 + 2 -154.1183892224 2.000001 0.153E-03 + 3 -154.1185303179 2.000000 0.238E-04 + 4 -154.1185626526 2.000000 0.217E-05 + 5 -154.1185679770 2.000000 0.212E-06 + 6 -154.1185685346 2.000000 0.220E-07 + 7 -154.1185685894 2.000000 0.269E-08 + 8 -154.1185685959 2.000000 0.329E-09 + 9 -154.1185685967 2.000000 0.405E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.510509 GB ] [ VIRT MEM : 10.126316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.398156 s ] [ CPU TIME: 12725.747784 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.109413 GB ] [ VIRT MEM : 9.624352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.448813 s ] [ CPU TIME: 12729.387016 s ] <<<<< .. + +* Energy of state 1 -154.1185685967190 +* S^2 of state 1 2.000000020403522 +* Saved determinants 448773 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.189098 s ] [ CPU TIME: 12834.930726 s ] <<<<< .. + +* Number of generators 429130 + +.. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.190377 s ] [ CPU TIME: 12835.023203 s ] <<<<< .. + +* Number of selectors 429130 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.1185685967190 + +.. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.410346 s ] [ CPU TIME: 12850.820883 s ] <<<<< .. + +* Number of generators 429130 + +.. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.411588 s ] [ CPU TIME: 12850.910642 s ] <<<<< .. + +* Number of selectors 429130 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* Number of tasks 458947 +* Number of fragmented tasks 3662 +* Number of threads for PT2 72 +* Memory (Gb) 4.864887815341353 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1849958456 0.694E-03 0.3400003955 0.0138483980 24.8336 + 4 -154.1845638492 0.611E-03 0.3376844508 0.0137601098 29.6426 + 6 -154.1849268896 0.498E-03 0.3391830160 0.0138457505 35.1796 + 8 -154.1848130196 0.382E-03 0.3390675538 0.0137996887 38.6866 + 11 -154.1849225706 0.347E-03 0.3395076877 0.0138205586 40.7356 + 15 -154.1850569402 0.322E-03 0.3400328382 0.0138598381 42.6086 + 17 -154.1851743125 0.277E-03 0.3405880310 0.0138839779 44.9206 + 20 -154.1850099727 0.243E-03 0.3400849799 0.0138423237 50.4176 + 27 -154.1849767650 0.220E-03 0.3404806571 0.0138166643 54.1006 + 28 -154.1850608889 0.228E-03 0.3408945381 0.0138340209 55.6711 + 29 -154.1850381684 0.219E-03 0.3406800115 0.0138331711 58.8206 + 34 -154.1850915281 0.210E-03 0.3409013559 0.0138445022 60.0836 + 35 -154.1851304502 0.207E-03 0.3411291405 0.0138514263 64.0976 + 42 -154.1850943682 0.171E-03 0.3406845192 0.0138539030 67.9656 + 45 -154.1851449151 0.159E-03 0.3411052500 0.0138583376 72.1446 + 62 -154.1852106928 0.133E-03 0.3415156899 0.0138693060 73.3676 + 63 -154.1852670328 0.142E-03 0.3417771740 0.0138813929 74.9617 + 71 -154.1853805698 0.141E-03 0.3423891406 0.0139028893 77.6305 + 82 -154.1853197489 0.129E-03 0.3421565829 0.0138883449 80.5035 + 86 -154.1853244907 0.124E-03 0.3421937808 0.0138886729 81.7575 + 96 -154.1853357015 0.113E-03 0.3423308792 0.0138886096 85.7639 + 105 -154.1853483295 0.108E-03 0.3423702366 0.0138919217 87.7680 + 113 -154.1853923828 0.103E-03 0.3425785480 0.0139008907 88.9515 +========== ================= =========== =============== =============== ================= + n_d = 448773 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.926437 s ] [ CPU TIME: 19238.435880 s ] <<<<< .. + +* Number of generators 429130 + +.. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.927689 s ] [ CPU TIME: 19238.525152 s ] <<<<< .. + +* Number of selectors 429130 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8766832687362390 + +Summary at N_det = 448773 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11856860 +# PT2 -0.06680351 0.00010450 +# rPT2 -0.06588787 0.00010306 +# +# E+PT2 -154.18537211 0.00010450 +# E+rPT2 -154.18445646 0.00010306 +# ============ ============================= + + N_det = 448773 + N_states = 1 + N_sop = 26934 + + * State 1 + < S^2 > = 2.00000002040352 + E = -154.118568596719 + Variance = 0.342469740115707 + PT norm = 0.117885547790112 + PT2 = -6.680351115260297E-002 + rPT2 = -6.588786730401260E-002 + E+PT2 = -154.185372107872 +/- 1.044960938517045E-004 + E+rPT2 = -154.184456464023 +/- 1.030638157590386E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.151059130260 + Vee = 149.415779193388 + Vecp = 0.000000000000000E+000 + T = 154.166891733108 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0709 -154.19398117 + -0.0779 -154.19393524 + -0.0896 -154.19276082 + -0.1127 -154.19246135 + -0.1483 -154.19144052 + -0.1927 -154.19096047 + -0.2401 -154.19045913 + =========== =================== + +* Number of unique beta determinants 82954 +* Number of unique alpha determinants 148663 + +.. >>>>> [ RES MEM : 3.483154 GB ] [ VIRT MEM : 9.983891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.415605 s ] [ CPU TIME: 19695.609456 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 897585 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.629678383469582 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1185686213 2.000000 0.161E-02 + 2 -154.1244187129 2.000001 0.168E-03 + 3 -154.1245806536 2.000000 0.262E-04 + 4 -154.1246176460 2.000000 0.266E-05 + 5 -154.1246242898 2.000000 0.286E-06 + 6 -154.1246250489 2.000000 0.364E-07 + 7 -154.1246251348 2.000000 0.479E-08 + 8 -154.1246251463 2.000000 0.576E-09 + 9 -154.1246251478 2.000000 0.700E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.959530 GB ] [ VIRT MEM : 10.659748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.830827 s ] [ CPU TIME: 23296.225376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.157127 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.937402 s ] [ CPU TIME: 23301.190420 s ] <<<<< .. + +* Energy of state 1 -154.1246251477545 +* S^2 of state 1 1.999999980394497 +* Saved determinants 897585 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.428305 s ] [ CPU TIME: 23477.284186 s ] <<<<< .. + +* Number of generators 854639 + +.. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.430560 s ] [ CPU TIME: 23477.445400 s ] <<<<< .. + +* Number of selectors 854639 +* Number of comb teeth 100 +* pt2_n_tasks_max 86 +* PT2 Energy denominator -154.1246251477545 + +.. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.972596 s ] [ CPU TIME: 23515.834019 s ] <<<<< .. + +* Number of generators 854639 + +.. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 352.974813 s ] [ CPU TIME: 23515.991736 s ] <<<<< .. + +* Number of selectors 854639 +* Number of comb teeth 100 +* pt2_n_tasks_max 86 +* Number of tasks 910239 +* Number of fragmented tasks 3870 +* Number of threads for PT2 72 +* Memory (Gb) 9.726662656404079 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1862549215 0.296E-03 0.3252077078 0.0123799260 54.8661 + 4 -154.1862692816 0.226E-03 0.3254561700 0.0123761073 56.3932 + 6 -154.1860265649 0.468E-03 0.3229568357 0.0123776944 69.1047 + 8 -154.1858353054 0.384E-03 0.3222967229 0.0123292358 72.4308 + 10 -154.1857044508 0.302E-03 0.3216447633 0.0123048021 77.9431 + 15 -154.1858520718 0.322E-03 0.3226052448 0.0123248642 82.0991 + 18 -154.1858640311 0.283E-03 0.3223407650 0.0123381569 83.2741 + 20 -154.1859476918 0.277E-03 0.3227352566 0.0123546185 94.2041 + 23 -154.1857977933 0.277E-03 0.3217131173 0.0123312905 96.1951 + 24 -154.1857412400 0.271E-03 0.3212716703 0.0123241117 101.1911 + 28 -154.1856639262 0.234E-03 0.3206850844 0.0123162460 103.3691 + 29 -154.1857533506 0.247E-03 0.3214209859 0.0123255568 106.1691 + 30 -154.1857618708 0.241E-03 0.3213899227 0.0123301987 108.3733 + 34 -154.1857335478 0.220E-03 0.3211604790 0.0123274694 112.3731 + 35 -154.1857629805 0.215E-03 0.3213885461 0.0123305365 117.1221 + 36 -154.1858087239 0.214E-03 0.3216390141 0.0123388626 120.1521 + 40 -154.1856691448 0.190E-03 0.3208976160 0.0123126707 130.3611 + 43 -154.1856443375 0.182E-03 0.3206531832 0.0123121058 134.0794 + 45 -154.1856577427 0.209E-03 0.3208483134 0.0123116197 140.7001 + 69 -154.1856030421 0.165E-03 0.3205108495 0.0123034222 145.9560 + 78 -154.1856567721 0.146E-03 0.3209693220 0.0123088906 147.0311 + 84 -154.1855778457 0.142E-03 0.3204751454 0.0122963836 148.2591 + 86 -154.1855840743 0.139E-03 0.3204921776 0.0122979180 153.2391 + 93 -154.1856243722 0.138E-03 0.3207018477 0.0123062652 166.5871 + 107 -154.1856066879 0.130E-03 0.3205466777 0.0123042050 168.0521 + 125 -154.1856027592 0.122E-03 0.3204723945 0.0123049962 169.9951 + 126 -154.1855956240 0.121E-03 0.3204351407 0.0123036616 173.2143 + 131 -154.1856131436 0.119E-03 0.3205347089 0.0123069462 174.2942 + 138 -154.1855935702 0.115E-03 0.3204110899 0.0123037371 183.7351 + 156 -154.1856536573 0.109E-03 0.3207459846 0.0123145324 186.0433 + 161 -154.1856852137 0.107E-03 0.3209327937 0.0123201899 188.1647 + 169 -154.1856965913 0.104E-03 0.3210598002 0.0123206439 190.4576 + 175 -154.1857165396 0.103E-03 0.3211470755 0.0123250471 192.7213 + 182 -154.1857093166 0.990E-04 0.3210772643 0.0123246928 198.2238 + 194 -154.1857373798 0.935E-04 0.3211890260 0.0123313958 200.8638 + 198 -154.1857257194 0.929E-04 0.3211108048 0.0123296349 203.3656 + 203 -154.1857349131 0.882E-04 0.3211868992 0.0123307303 206.1855 + 215 -154.1857219220 0.849E-04 0.3211660181 0.0123270421 208.8539 +========== ================= =========== =============== =============== ================= + n_d = 897585 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.056219 s ] [ CPU TIME: 38480.556337 s ] <<<<< .. + +* Number of generators 854639 + +.. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.058406 s ] [ CPU TIME: 38480.714134 s ] <<<<< .. + +* Number of selectors 854639 +* Number of comb teeth 100 +* pt2_n_tasks_max 86 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8871789378907168 + +Summary at N_det = 897585 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12462515 +# PT2 -0.06108072 0.00008492 +# rPT2 -0.06033712 0.00008389 +# +# E+PT2 -154.18570587 0.00008492 +# E+rPT2 -154.18496227 0.00008389 +# ============ ============================= + + N_det = 897585 + N_states = 1 + N_sop = 42703 + + * State 1 + < S^2 > = 1.99999998039450 + E = -154.124625147755 + Variance = 0.321073983242988 + PT norm = 0.111014062903911 + PT2 = -6.108072078958392E-002 + rPT2 = -6.033711876697052E-002 + E+PT2 = -154.185705868544 +/- 8.492262714981546E-005 + E+rPT2 = -154.184962266521 +/- 8.388877167957984E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.156602159669 + Vee = 149.401858150806 + Vecp = 0.000000000000000E+000 + T = 154.180299254064 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0659 -154.19046038 + -0.0709 -154.19201302 + -0.0779 -154.19285513 + -0.0896 -154.19251031 + -0.1127 -154.19239015 + -0.1483 -154.19154052 + -0.1927 -154.19108832 + =========== =================== + +* Number of unique beta determinants 148254 +* Number of unique alpha determinants 269860 + +.. >>>>> [ RES MEM : 3.659039 GB ] [ VIRT MEM : 10.428699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.061408 s ] [ CPU TIME: 39805.097829 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1795373 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.178362581878901 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1246251537 2.000000 0.144E-02 + 2 -154.1300906484 2.000001 0.181E-03 + 3 -154.1302670041 2.000000 0.295E-04 + 4 -154.1303122745 2.000000 0.397E-05 + 5 -154.1303229041 2.000000 0.618E-06 + 6 -154.1303243923 2.000000 0.707E-07 + 7 -154.1303245662 2.000000 0.902E-08 + 8 -154.1303245888 2.000000 0.126E-08 + 9 -154.1303245920 2.000000 0.187E-09 + 10 -154.1303245924 2.000000 0.278E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.193821 GB ] [ VIRT MEM : 12.280998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 774.029514 s ] [ CPU TIME: 52276.031890 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.508575 GB ] [ VIRT MEM : 10.274151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 774.239012 s ] [ CPU TIME: 52283.187273 s ] <<<<< .. + +* Energy of state 1 -154.1303245924338 +* S^2 of state 1 1.999999958677809 +* Saved determinants 1795373 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 794.883175 s ] [ CPU TIME: 52590.922876 s ] <<<<< .. + +* Number of generators 1702999 + +.. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 794.887371 s ] [ CPU TIME: 52591.220494 s ] <<<<< .. + +* Number of selectors 1702999 +* Number of comb teeth 100 +* pt2_n_tasks_max 171 +* PT2 Energy denominator -154.1303245924338 + +.. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 796.200582 s ] [ CPU TIME: 52679.156161 s ] <<<<< .. + +* Number of generators 1702999 + +.. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 796.204733 s ] [ CPU TIME: 52679.454818 s ] <<<<< .. + +* Number of selectors 1702999 +* Number of comb teeth 100 +* pt2_n_tasks_max 171 +* Number of tasks 1802655 +* Number of fragmented tasks 4065 +* Number of threads for PT2 72 +* Memory (Gb) 10.38871252063662 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1863874732 0.515E-03 0.3041954289 0.0109271428 124.9560 + 4 -154.1856318766 0.966E-03 0.2995359271 0.0107973330 128.6921 + 5 -154.1860850475 0.861E-03 0.3013263563 0.0108985562 144.2700 + 6 -154.1862211055 0.700E-03 0.3022144129 0.0109230192 160.6591 + 7 -154.1862982232 0.587E-03 0.3029290747 0.0109280725 162.2292 + 8 -154.1864407706 0.526E-03 0.3036979714 0.0109518438 176.7290 + 9 -154.1863732074 0.513E-03 0.3028758668 0.0109538212 186.4271 + 10 -154.1862876387 0.463E-03 0.3021460123 0.0109461858 191.2171 + 14 -154.1861296392 0.379E-03 0.3009400171 0.0109287511 204.7181 + 20 -154.1860660219 0.355E-03 0.3006109955 0.0109145658 222.4172 + 27 -154.1862020783 0.313E-03 0.3010543751 0.0109506747 236.8253 + 28 -154.1862038618 0.302E-03 0.3011238252 0.0109499574 238.3119 + 30 -154.1862293440 0.287E-03 0.3012688799 0.0109548246 263.5066 + 37 -154.1860940954 0.256E-03 0.3005539041 0.0109268218 285.2838 + 58 -154.1861553003 0.188E-03 0.3009124917 0.0109375606 305.4872 + 80 -154.1861006722 0.157E-03 0.3006372082 0.0109269533 315.5141 + 82 -154.1861165840 0.154E-03 0.3007268555 0.0109299403 323.5581 + 92 -154.1860042013 0.150E-03 0.3000828389 0.0109093348 325.8310 + 97 -154.1859214195 0.147E-03 0.2995518882 0.0108964134 337.0870 + 105 -154.1859380175 0.142E-03 0.2996845348 0.0108984887 356.6871 + 118 -154.1859587893 0.137E-03 0.2998072754 0.0109025398 365.4940 + 131 -154.1860045936 0.125E-03 0.3000630178 0.0109107389 372.4701 + 144 -154.1860249547 0.116E-03 0.3000485983 0.0109180015 376.9852 + 149 -154.1860451080 0.113E-03 0.3001347092 0.0109227072 383.2050 + 157 -154.1860279261 0.108E-03 0.3000636040 0.0109187225 401.2591 + 158 -154.1860259144 0.107E-03 0.3000486936 0.0109184739 407.2291 + 175 -154.1860061564 0.102E-03 0.2999138034 0.0109154734 414.8800 + 218 -154.1860790427 0.974E-04 0.3001352661 0.0109336462 421.5905 + 228 -154.1861175093 0.954E-04 0.3003853680 0.0109398840 425.5348 + 229 -154.1861064741 0.956E-04 0.3003224257 0.0109378976 437.2530 + 234 -154.1861096891 0.945E-04 0.3003040819 0.0109396565 455.6332 + 258 -154.1860571283 0.892E-04 0.2999984291 0.0109303823 457.0962 + 287 -154.1860908115 0.860E-04 0.3002615616 0.0109347380 463.1385 + 290 -154.1860928417 0.860E-04 0.3002674424 0.0109353008 477.2500 +========== ================= =========== =============== =============== ================= + n_d = 1795373 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1279.919255 s ] [ CPU TIME: 86659.683535 s ] <<<<< .. + +* Number of generators 1702999 + +.. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1279.923255 s ] [ CPU TIME: 86659.967987 s ] <<<<< .. + +* Number of selectors 1702999 +* Number of comb teeth 100 +* pt2_n_tasks_max 171 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8969110620171076 + +Summary at N_det = 1795373 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13032459 +# PT2 -0.05579298 0.00008677 +# rPT2 -0.05518920 0.00008584 +# +# E+PT2 -154.18611757 0.00008677 +# E+rPT2 -154.18551379 0.00008584 +# ============ ============================= + + N_det = 1795373 + N_states = 1 + N_sop = 67331 + + * State 1 + < S^2 > = 1.99999995867781 + E = -154.130324592434 + Variance = 0.300394136449293 + PT norm = 0.104595155582363 + PT2 = -5.579297706663044E-002 + rPT2 = -5.518919913889831E-002 + E+PT2 = -154.186117569500 +/- 8.677456407100585E-005 + E+rPT2 = -154.185513791573 +/- 8.583551099964740E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.163921361158 + Vee = 149.390035519640 + Vecp = 0.000000000000000E+000 + T = 154.193741642040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0603 -154.19142652 + -0.0659 -154.19094771 + -0.0709 -154.19166490 + -0.0779 -154.19233788 + -0.0896 -154.19228671 + -0.1127 -154.19228889 + -0.1483 -154.19159090 + =========== =================== + +* Number of unique beta determinants 276841 +* Number of unique alpha determinants 518388 + +.. >>>>> [ RES MEM : 3.816425 GB ] [ VIRT MEM : 11.130955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1339.257719 s ] [ CPU TIME: 90784.359090 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3590748 +* Number of threads for diagonalization 72 +* Memory(Gb) 6.293585199862719 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1303245937 2.000000 0.894E-03 + 2 -154.1338952380 2.000000 0.812E-04 + 3 -154.1339950901 2.000000 0.161E-04 + 4 -154.1340165804 2.000000 0.138E-05 + 5 -154.1340206927 2.000000 0.216E-06 + 6 -154.1340213027 2.000000 0.374E-07 + 7 -154.1340213980 2.000000 0.570E-08 + 8 -154.1340214120 2.000000 0.101E-08 + 9 -154.1340214143 2.000000 0.130E-09 + 10 -154.1340214146 2.000000 0.218E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.039059 GB ] [ VIRT MEM : 15.991261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1923.655956 s ] [ CPU TIME: 130178.948791 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.668362 GB ] [ VIRT MEM : 11.977577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1924.025213 s ] [ CPU TIME: 130185.898643 s ] <<<<< .. + +* Energy of state 1 -154.1340214145977 +* S^2 of state 1 2.000000045430033 +* Saved determinants 3590748 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.832076 s ] [ CPU TIME: 130747.830543 s ] <<<<< .. + +* Number of generators 3365823 + +.. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.839982 s ] [ CPU TIME: 130748.391063 s ] <<<<< .. + +* Number of selectors 3365823 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 +* PT2 Energy denominator -154.1340214145977 + +.. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1968.438582 s ] [ CPU TIME: 130891.323056 s ] <<<<< .. + +* Number of generators 3365823 + +.. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1968.446034 s ] [ CPU TIME: 130891.330426 s ] <<<<< .. + +* Number of selectors 3365823 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 +* Number of tasks 3540813 +* Number of fragmented tasks 4195 +* Number of threads for PT2 72 +* Memory (Gb) 10.57361723933369 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1868123161 0.140E-02 0.2879318321 0.0101814554 260.9261 + 4 -154.1865847399 0.993E-03 0.2880438150 0.0100966569 290.3796 + 5 -154.1870276099 0.893E-03 0.2902957663 0.0101786032 331.7886 + 6 -154.1867863463 0.717E-03 0.2885868695 0.0101443856 373.2879 + 7 -154.1871611607 0.698E-03 0.2906105361 0.0102129730 379.6904 + 8 -154.1870123182 0.610E-03 0.2895630260 0.0101955725 390.5814 + 9 -154.1867536893 0.606E-03 0.2880014022 0.0101542335 443.9400 + 14 -154.1866010499 0.450E-03 0.2869982780 0.0101320873 456.4656 + 15 -154.1864709914 0.467E-03 0.2862946712 0.0101059306 499.8036 + 20 -154.1863621039 0.372E-03 0.2859082430 0.0100781273 520.8902 + 24 -154.1864518125 0.327E-03 0.2866042942 0.0100888870 560.9878 + 27 -154.1864414955 0.326E-03 0.2863778536 0.0100933128 577.0096 + 28 -154.1864640407 0.311E-03 0.2864075071 0.0101005666 582.6962 + 29 -154.1865207709 0.303E-03 0.2867307845 0.0101111472 602.9676 + 32 -154.1865609799 0.280E-03 0.2869248145 0.0101197079 615.2696 + 34 -154.1864895005 0.255E-03 0.2863174225 0.0101147404 619.9280 + 37 -154.1865471645 0.253E-03 0.2867835648 0.0101209422 626.1922 + 38 -154.1865626962 0.247E-03 0.2870164996 0.0101195829 643.1350 + 41 -154.1866537967 0.256E-03 0.2874104438 0.0101390383 667.7586 + 43 -154.1867283756 0.261E-03 0.2878222503 0.0101537493 683.8366 + 71 -154.1866813240 0.190E-03 0.2875153683 0.0101479132 694.3991 + 77 -154.1866274791 0.179E-03 0.2872127624 0.0101380624 707.1554 + 82 -154.1865477911 0.174E-03 0.2868028736 0.0101228650 721.7436 + 86 -154.1865391401 0.167E-03 0.2867419378 0.0101220738 726.7866 + 87 -154.1865543864 0.166E-03 0.2868270870 0.0101248042 730.5265 + 90 -154.1865426424 0.161E-03 0.2867538654 0.0101225035 739.5453 + 93 -154.1865818026 0.162E-03 0.2869462668 0.0101304449 761.2788 + 109 -154.1865856073 0.154E-03 0.2868780635 0.0101328230 766.0526 + 110 -154.1865784363 0.152E-03 0.2868784408 0.0101305685 768.4086 + 113 -154.1865441229 0.154E-03 0.2866918292 0.0101242658 792.5286 + 124 -154.1865594822 0.150E-03 0.2867397211 0.0101281599 793.9176 + 125 -154.1865444638 0.149E-03 0.2866775650 0.0101248340 797.7627 + 126 -154.1865444255 0.145E-03 0.2866920356 0.0101243533 812.3390 + 135 -154.1865883110 0.141E-03 0.2869602510 0.0101318090 816.5466 + 136 -154.1865886916 0.140E-03 0.2869664470 0.0101316457 822.3156 + 143 -154.1866039530 0.136E-03 0.2870880001 0.0101338500 830.9706 + 147 -154.1866083841 0.136E-03 0.2871304775 0.0101343134 834.8366 + 156 -154.1866137151 0.129E-03 0.2872439987 0.0101330426 853.4797 + 167 -154.1866445937 0.124E-03 0.2874041464 0.0101391293 871.8270 + 170 -154.1866315112 0.123E-03 0.2873199893 0.0101371284 884.8525 + 179 -154.1866613461 0.118E-03 0.2875360106 0.0101411229 886.0606 + 182 -154.1866685052 0.117E-03 0.2875639521 0.0101427630 891.7996 + 188 -154.1867045295 0.110E-03 0.2877533747 0.0101496515 893.1341 + 193 -154.1866969764 0.108E-03 0.2877347034 0.0101476611 895.1746 + 194 -154.1866899096 0.108E-03 0.2877009193 0.0101461805 897.4096 + 197 -154.1866452228 0.104E-03 0.2874580027 0.0101375738 901.2254 + 198 -154.1866502167 0.104E-03 0.2874747233 0.0101387841 912.7040 + 201 -154.1866691471 0.104E-03 0.2875848282 0.0101422596 922.2726 + 222 -154.1866522277 0.957E-04 0.2874399582 0.0101409129 936.1157 + 229 -154.1866264699 0.934E-04 0.2873409243 0.0101349913 938.1930 + 232 -154.1866297514 0.933E-04 0.2873520935 0.0101359337 950.8707 + 244 -154.1866015075 0.890E-04 0.2872180672 0.0101301443 957.3140 + 263 -154.1866087556 0.882E-04 0.2872688569 0.0101311651 961.8108 +========== ================= =========== =============== =============== ================= + n_d = 3590748 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2942.583443 s ] [ CPU TIME: 198896.898382 s ] <<<<< .. + +* Number of generators 3365823 + +.. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2942.590870 s ] [ CPU TIME: 198896.905734 s ] <<<<< .. + +* Number of selectors 3365823 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9028592933998055 + +Summary at N_det = 3590748 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13402141 +# PT2 -0.05258734 0.00008823 +# rPT2 -0.05205991 0.00008735 +# +# E+PT2 -154.18660876 0.00008823 +# E+rPT2 -154.18608133 0.00008735 +# ============ ============================= + + N_det = 3590748 + N_states = 1 + N_sop = 104980 + + * State 1 + < S^2 > = 2.00000004543003 + E = -154.134021414598 + Variance = 0.287268856858057 + PT norm = 0.100653689057916 + PT2 = -5.258734100051318E-002 + rPT2 = -5.205991342145712E-002 + E+PT2 = -154.186608755598 +/- 8.823230342383645E-005 + E+rPT2 = -154.186081328019 +/- 8.734737276744673E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.165644786836 + Vee = 149.380238210447 + Vecp = 0.000000000000000E+000 + T = 154.201565554747 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0552 -154.19552307 + -0.0603 -154.19291613 + -0.0659 -154.19192850 + -0.0709 -154.19214137 + -0.0779 -154.19250409 + -0.0896 -154.19240594 + -0.1127 -154.19235884 + =========== =================== + +* Number of unique beta determinants 480106 +* Number of unique alpha determinants 930623 + +.. >>>>> [ RES MEM : 5.521416 GB ] [ VIRT MEM : 13.630936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3169.273710 s ] [ CPU TIME: 214680.142817 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7181565 +* Number of threads for diagonalization 72 +* Memory(Gb) 12.27354489266872 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1340214168 2.000000 0.659E-03 + 2 -154.1368818518 2.000000 0.476E-04 + 3 -154.1369420843 2.000000 0.922E-05 + 4 -154.1369526569 2.000000 0.416E-06 + 5 -154.1369537817 2.000000 0.658E-07 + 6 -154.1369539419 2.000000 0.104E-07 + 7 -154.1369539702 2.000000 0.166E-08 + 8 -154.1369539748 2.000000 0.278E-09 + 9 -154.1369539756 2.000000 0.498E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.653126 GB ] [ VIRT MEM : 22.355854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5166.171713 s ] [ CPU TIME: 353712.027523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.018345 GB ] [ VIRT MEM : 14.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5166.816845 s ] [ CPU TIME: 353719.277733 s ] <<<<< .. + +* Energy of state 1 -154.1369539756160 +* S^2 of state 1 2.000000032925565 +* Saved determinants 7181565 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5248.300755 s ] [ CPU TIME: 354695.249996 s ] <<<<< .. + +* Number of generators 6684194 + +.. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5248.316050 s ] [ CPU TIME: 354696.333808 s ] <<<<< .. + +* Number of selectors 6684194 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1369539756160 + +.. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5253.469357 s ] [ CPU TIME: 354940.725327 s ] <<<<< .. + +* Number of generators 6684194 + +.. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5253.483882 s ] [ CPU TIME: 354940.739761 s ] <<<<< .. + +* Number of selectors 6684194 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 6893337 +* Number of fragmented tasks 4261 +* Number of threads for PT2 72 +* Memory (Gb) 10.93378313772380 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1866936926 0.838E-03 0.2764456251 0.0094166068 423.6977 + 4 -154.1867448532 0.606E-03 0.2774138912 0.0094081140 499.9951 + 5 -154.1872075049 0.614E-03 0.2800101990 0.0094942121 559.6390 + 6 -154.1869292967 0.543E-03 0.2783725830 0.0094455541 607.2214 + 7 -154.1871953773 0.557E-03 0.2797220368 0.0094976517 633.7991 + 8 -154.1873999299 0.509E-03 0.2804814975 0.0095496846 659.6860 + 9 -154.1870708941 0.593E-03 0.2784203984 0.0094970753 747.1992 + 12 -154.1870818541 0.475E-03 0.2777489777 0.0095204434 772.6440 + 14 -154.1867151344 0.532E-03 0.2754572059 0.0094605337 787.5670 + 15 -154.1867492247 0.496E-03 0.2757085270 0.0094661339 812.5591 + 18 -154.1867977047 0.441E-03 0.2753786026 0.0094939627 824.5850 + 19 -154.1867910566 0.419E-03 0.2751093188 0.0094997608 874.0366 + 20 -154.1867578486 0.398E-03 0.2749925829 0.0094916279 913.0640 + 23 -154.1867729626 0.354E-03 0.2749092547 0.0094985772 920.0144 + 25 -154.1866581152 0.342E-03 0.2743240304 0.0094754739 942.7300 + 27 -154.1865436433 0.332E-03 0.2737104064 0.0094525575 1027.1120 + 30 -154.1867579821 0.342E-03 0.2747793609 0.0094960705 1053.6192 + 33 -154.1868656617 0.303E-03 0.2754377995 0.0095144198 1067.6450 + 34 -154.1867731361 0.314E-03 0.2749499445 0.0094965035 1087.2821 + 36 -154.1867445657 0.301E-03 0.2749115387 0.0094880279 1100.2274 + 39 -154.1867027204 0.283E-03 0.2747021530 0.0094808771 1136.5857 + 45 -154.1868370522 0.268E-03 0.2756018942 0.0095006102 1162.3438 + 50 -154.1868891174 0.245E-03 0.2759743470 0.0095076502 1173.3806 + 55 -154.1868943323 0.230E-03 0.2759601426 0.0095095618 1175.6472 + 59 -154.1868665026 0.225E-03 0.2757842844 0.0095052035 1186.5455 + 61 -154.1868392804 0.219E-03 0.2756032155 0.0095006091 1197.7918 + 63 -154.1868589726 0.212E-03 0.2756634891 0.0095057720 1217.7434 + 65 -154.1868389159 0.206E-03 0.2755349219 0.0095028735 1220.2658 + 67 -154.1868394385 0.202E-03 0.2755467630 0.0095029068 1236.7810 + 74 -154.1870936263 0.213E-03 0.2769591023 0.0095493308 1256.8783 + 77 -154.1870512388 0.206E-03 0.2767305870 0.0095409809 1266.7930 + 81 -154.1870002565 0.198E-03 0.2764874642 0.0095303823 1272.7430 + 82 -154.1870224479 0.197E-03 0.2766224121 0.0095340212 1288.8881 + 84 -154.1870027289 0.196E-03 0.2765036498 0.0095304479 1296.0216 + 89 -154.1869588998 0.189E-03 0.2761862865 0.0095246193 1300.6002 + 91 -154.1869573574 0.188E-03 0.2761989435 0.0095239278 1318.8044 + 93 -154.1870068761 0.188E-03 0.2765055086 0.0095321345 1321.2735 + 96 -154.1870150711 0.185E-03 0.2765191186 0.0095341859 1326.5849 + 97 -154.1869977202 0.184E-03 0.2764116469 0.0095312857 1336.8180 + 101 -154.1869196231 0.181E-03 0.2759463986 0.0095176640 1341.5567 + 104 -154.1868597896 0.179E-03 0.2755846464 0.0095073208 1351.7667 + 105 -154.1868810582 0.178E-03 0.2757070019 0.0095111392 1375.3231 + 114 -154.1869473217 0.178E-03 0.2760526875 0.0095237180 1389.6996 + 122 -154.1869197634 0.171E-03 0.2759111709 0.0095186039 1405.9259 + 124 -154.1869170352 0.169E-03 0.2758966907 0.0095179213 1422.6098 + 126 -154.1869131718 0.168E-03 0.2758669293 0.0095173081 1424.3995 + 128 -154.1869497204 0.165E-03 0.2761149290 0.0095227100 1434.3288 + 131 -154.1869611918 0.164E-03 0.2761777652 0.0095246984 1438.0011 + 137 -154.1869331895 0.159E-03 0.2759797699 0.0095208912 1454.2580 + 138 -154.1869194948 0.159E-03 0.2759170942 0.0095180728 1473.3477 + 147 -154.1869734949 0.156E-03 0.2762209734 0.0095278906 1501.4960 + 154 -154.1869602618 0.150E-03 0.2760964685 0.0095269390 1514.4754 + 155 -154.1869326415 0.148E-03 0.2759465876 0.0095218075 1526.1064 + 161 -154.1868893648 0.146E-03 0.2757150766 0.0095136409 1553.3436 + 172 -154.1868926278 0.139E-03 0.2756679914 0.0095156461 1578.9497 + 182 -154.1868880833 0.133E-03 0.2756364188 0.0095148552 1599.2550 + 193 -154.1868552121 0.127E-03 0.2754315491 0.0095093233 1611.7080 + 198 -154.1868399971 0.125E-03 0.2753575860 0.0095063805 1621.5401 + 211 -154.1868370381 0.117E-03 0.2753753945 0.0095050775 1631.1749 + 216 -154.1868328161 0.116E-03 0.2753391000 0.0095047052 1642.3654 + 218 -154.1868395640 0.116E-03 0.2753700668 0.0095061218 1645.9011 + 226 -154.1868314170 0.113E-03 0.2752905268 0.0095058415 1647.6590 + 227 -154.1868261764 0.113E-03 0.2752602202 0.0095049381 1655.1630 + 228 -154.1868371851 0.113E-03 0.2753018070 0.0095075843 1673.4837 + 232 -154.1868320345 0.111E-03 0.2752479580 0.0095074782 1678.9802 + 245 -154.1868334117 0.108E-03 0.2752190114 0.0095088350 1680.1751 + 247 -154.1868163730 0.108E-03 0.2751307358 0.0095055885 1683.6345 + 251 -154.1868193754 0.106E-03 0.2751374337 0.0095062731 1688.1049 + 257 -154.1868044800 0.104E-03 0.2750439801 0.0095038913 1697.0535 + 259 -154.1868131903 0.104E-03 0.2750897702 0.0095055826 1699.7200 + 260 -154.1868179934 0.103E-03 0.2751181451 0.0095064643 1710.4420 + 264 -154.1868277823 0.103E-03 0.2751864944 0.0095078828 1715.0960 + 268 -154.1868520056 0.103E-03 0.2753483077 0.0095116016 1722.2080 + 270 -154.1868647936 0.104E-03 0.2754141100 0.0095140356 1728.4104 + 272 -154.1868642441 0.104E-03 0.2754058435 0.0095140236 1740.1436 + 284 -154.1868322889 0.998E-04 0.2751694929 0.0095097677 1755.4083 + 294 -154.1868542678 0.977E-04 0.2752919767 0.0095137641 1760.5457 + 295 -154.1868597811 0.975E-04 0.2753322187 0.0095145254 1781.5638 + 328 -154.1868308132 0.905E-04 0.2751156688 0.0095107660 1799.1137 + 342 -154.1868518753 0.890E-04 0.2752583384 0.0095139231 1802.4260 + 346 -154.1868529754 0.881E-04 0.2752644602 0.0095141619 1807.6382 + 350 -154.1868375783 0.854E-04 0.2751640976 0.0095115894 1817.2604 + 371 -154.1868114815 0.818E-04 0.2750072024 0.0095071264 1824.9699 +========== ================= =========== =============== =============== ================= + n_d = 7181565 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7104.550227 s ] [ CPU TIME: 483376.888047 s ] <<<<< .. + +* Number of generators 6684194 + +.. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7104.564814 s ] [ CPU TIME: 483376.902538 s ] <<<<< .. + +* Number of selectors 6684194 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9078849263841379 + +Summary at N_det = 7181565 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13695398 +# PT2 -0.04986044 0.00008130 +# rPT2 -0.04939083 0.00008053 +# +# E+PT2 -154.18681441 0.00008130 +# E+rPT2 -154.18634481 0.00008053 +# ============ ============================= + + N_det = 7181565 + N_states = 1 + N_sop = 165735 + + * State 1 + < S^2 > = 2.00000003292557 + E = -154.136953975616 + Variance = 0.275013764131483 + PT norm = 9.750869274431601E-002 + PT2 = -4.986043829656853E-002 + rPT2 = -4.939083296529297E-002 + E+PT2 = -154.186814413913 +/- 8.129760439090801E-005 + E+rPT2 = -154.186344808581 +/- 8.053191139369003E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.164880053519 + Vee = 149.370930029861 + Vecp = 0.000000000000000E+000 + T = 154.207176440997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0521 -154.19122047 + -0.0552 -154.19351975 + -0.0603 -154.19278447 + -0.0659 -154.19209172 + -0.0709 -154.19221134 + -0.0779 -154.19248401 + -0.0896 -154.19240841 + =========== =================== + +* Number of unique beta determinants 771134 +* Number of unique alpha determinants 1570444 + +.. >>>>> [ RES MEM : 8.868046 GB ] [ VIRT MEM : 18.228638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8032.047682 s ] [ CPU TIME: 548217.345410 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14363178 +* Number of threads for diagonalization 72 +* Memory(Gb) 23.68795462325215 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1369539763 2.000000 0.813E-03 + 2 -154.1406778961 2.000000 0.747E-04 + 3 -154.1407545052 2.000000 0.106E-04 + 4 -154.1407678933 2.000000 0.493E-06 + 5 -154.1407692229 2.000000 0.910E-07 + 6 -154.1407694331 2.000000 0.127E-07 + 7 -154.1407694692 2.000000 0.209E-08 + 8 -154.1407694750 2.000000 0.357E-09 + 9 -154.1407694761 2.000000 0.688E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.459316 GB ] [ VIRT MEM : 35.031399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16303.930335 s ] [ CPU TIME: 1124953.115180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.189629 GB ] [ VIRT MEM : 18.550915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16305.182059 s ] [ CPU TIME: 1124960.002806 s ] <<<<< .. + +* Energy of state 1 -154.1407694760511 +* S^2 of state 1 2.000000041212635 +* Saved determinants 14363178 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16470.695438 s ] [ CPU TIME: 1127012.404967 s ] <<<<< .. + +* Number of generators 13388164 + +.. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16470.724685 s ] [ CPU TIME: 1127014.506264 s ] <<<<< .. + +* Number of selectors 13388164 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1407694760511 + +.. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16481.892016 s ] [ CPU TIME: 1127541.205298 s ] <<<<< .. + +* Number of generators 13388164 + +.. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16481.920025 s ] [ CPU TIME: 1127541.233184 s ] <<<<< .. + +* Number of selectors 13388164 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 13597865 +* Number of fragmented tasks 4311 +* Number of threads for PT2 72 +* Memory (Gb) 11.65041768655181 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1876797610 0.153E-03 0.2637376362 0.0087820944 717.8299 + 4 -154.1867565426 0.924E-03 0.2573294924 0.0086518841 829.9982 + 5 -154.1873266452 0.940E-03 0.2607773049 0.0087508931 928.0439 + 6 -154.1878200331 0.899E-03 0.2624389425 0.0088783030 1035.5819 + 7 -154.1878387386 0.771E-03 0.2631115887 0.0088623648 1078.8565 + 8 -154.1875830957 0.668E-03 0.2615508441 0.0088214518 1218.6634 + 9 -154.1875640879 0.558E-03 0.2614128183 0.0088168617 1279.2195 + 10 -154.1874171704 0.518E-03 0.2604977637 0.0087912851 1283.7202 + 11 -154.1875194945 0.431E-03 0.2611558920 0.0088081056 1300.2187 + 12 -154.1876558219 0.378E-03 0.2619028608 0.0088319815 1362.1386 + 14 -154.1875401665 0.370E-03 0.2615532678 0.0088020381 1392.1489 + 15 -154.1874225639 0.353E-03 0.2607820027 0.0087848834 1448.7559 + 18 -154.1874220639 0.348E-03 0.2607548825 0.0087832052 1490.3230 + 19 -154.1873184849 0.332E-03 0.2601946116 0.0087626886 1547.9570 + 20 -154.1871839704 0.343E-03 0.2593561935 0.0087403644 1583.5382 + 22 -154.1871838378 0.315E-03 0.2591373933 0.0087453878 1595.5084 + 23 -154.1871885280 0.302E-03 0.2591689005 0.0087457597 1607.2040 + 24 -154.1872170954 0.290E-03 0.2593189546 0.0087517908 1654.8973 + 27 -154.1872258093 0.299E-03 0.2591798234 0.0087576789 1732.0629 + 28 -154.1872393747 0.294E-03 0.2592004049 0.0087619139 1786.3705 + 29 -154.1871548474 0.296E-03 0.2585673445 0.0087518680 1790.1054 + 30 -154.1870672829 0.298E-03 0.2580537281 0.0087368867 1830.7541 + 32 -154.1870093009 0.284E-03 0.2577639262 0.0087256468 1856.8110 + 34 -154.1870938497 0.295E-03 0.2582444174 0.0087412174 1927.0155 + 37 -154.1870527597 0.280E-03 0.2580672170 0.0087331522 1929.3915 + 40 -154.1870199134 0.260E-03 0.2579028480 0.0087269883 1934.5085 + 41 -154.1869737153 0.258E-03 0.2576574289 0.0087178164 1985.4046 + 43 -154.1870741609 0.254E-03 0.2582931997 0.0087341080 1988.1801 + 45 -154.1869582805 0.262E-03 0.2575473359 0.0087160191 2030.3234 + 47 -154.1869060033 0.254E-03 0.2572691610 0.0087070395 2042.6308 + 48 -154.1869146754 0.249E-03 0.2573249195 0.0087083141 2048.1759 + 50 -154.1868593283 0.240E-03 0.2569889079 0.0086988392 2079.9387 + 52 -154.1867315118 0.245E-03 0.2561933984 0.0086779384 2099.1108 + 53 -154.1867293006 0.237E-03 0.2561429030 0.0086789794 2101.1759 + 55 -154.1867243174 0.230E-03 0.2561195985 0.0086781260 2105.7662 + 58 -154.1867938450 0.222E-03 0.2564829499 0.0086917180 2107.6403 + 60 -154.1867889416 0.216E-03 0.2564358098 0.0086912124 2121.1551 + 61 -154.1867868233 0.212E-03 0.2563648854 0.0086926614 2125.2918 + 62 -154.1868446065 0.215E-03 0.2567161192 0.0087022679 2181.0516 + 71 -154.1868634294 0.196E-03 0.2568494054 0.0087051036 2205.2726 + 73 -154.1868928704 0.196E-03 0.2569054910 0.0087133847 2211.6906 + 75 -154.1868974157 0.190E-03 0.2569650640 0.0087128717 2218.1604 + 76 -154.1869123858 0.188E-03 0.2570463491 0.0087158176 2232.6333 + 77 -154.1868829994 0.188E-03 0.2568829158 0.0087103567 2245.6510 + 78 -154.1869000844 0.186E-03 0.2569907061 0.0087130867 2281.5267 + 80 -154.1869423795 0.182E-03 0.2572770135 0.0087194561 2282.7575 + 81 -154.1869526186 0.180E-03 0.2573526702 0.0087207863 2285.0929 + 84 -154.1869457315 0.173E-03 0.2573046142 0.0087197955 2316.2084 + 87 -154.1869619702 0.168E-03 0.2573949965 0.0087227838 2347.9410 + 91 -154.1869631188 0.162E-03 0.2574120093 0.0087229398 2360.7700 + 93 -154.1870258350 0.166E-03 0.2577568029 0.0087345407 2383.6568 + 103 -154.1870890111 0.161E-03 0.2580318462 0.0087483784 2408.0555 + 104 -154.1870817160 0.160E-03 0.2579862317 0.0087472145 2447.2527 + 105 -154.1870906011 0.159E-03 0.2580383005 0.0087488879 2467.0312 + 114 -154.1870458762 0.146E-03 0.2577275457 0.0087426040 2469.4233 + 115 -154.1870598092 0.145E-03 0.2577867647 0.0087456728 2488.3661 + 123 -154.1870694781 0.138E-03 0.2578897805 0.0087462215 2537.7031 + 125 -154.1870890523 0.138E-03 0.2579849757 0.0087500605 2548.3487 + 128 -154.1871342070 0.138E-03 0.2582419856 0.0087581089 2584.2772 + 134 -154.1871327581 0.134E-03 0.2582663405 0.0087568903 2594.6288 + 136 -154.1871473527 0.135E-03 0.2583776380 0.0087589706 2603.2330 + 137 -154.1871403098 0.135E-03 0.2583444192 0.0087575923 2604.7680 + 141 -154.1871564583 0.133E-03 0.2584685738 0.0087595361 2625.3927 + 143 -154.1871801237 0.132E-03 0.2585813626 0.0087643014 2640.6558 + 149 -154.1871925650 0.128E-03 0.2587017634 0.0087654241 2678.9984 + 153 -154.1871342076 0.126E-03 0.2583716850 0.0087547950 2692.6227 + 154 -154.1871437596 0.126E-03 0.2584096314 0.0087569134 2705.3102 + 156 -154.1871662986 0.125E-03 0.2585300275 0.0087613999 2707.2823 + 159 -154.1871495453 0.124E-03 0.2583878775 0.0087596966 2724.2272 + 163 -154.1871584945 0.122E-03 0.2584425043 0.0087611258 2728.1389 + 165 -154.1871599244 0.121E-03 0.2584546286 0.0087612312 2749.8621 + 168 -154.1871519845 0.120E-03 0.2584144225 0.0087595996 2761.6722 + 169 -154.1871527521 0.119E-03 0.2584266657 0.0087594586 2765.4649 + 170 -154.1871576328 0.118E-03 0.2584629873 0.0087599013 2779.2750 + 171 -154.1871506720 0.117E-03 0.2584104039 0.0087589673 2786.1314 + 172 -154.1871430468 0.117E-03 0.2583610932 0.0087577135 2796.3848 + 176 -154.1871701216 0.117E-03 0.2585329769 0.0087620249 2801.2682 + 177 -154.1871783494 0.116E-03 0.2585720416 0.0087636710 2813.7199 + 181 -154.1871847278 0.114E-03 0.2586119195 0.0087648657 2833.6820 + 188 -154.1871979343 0.109E-03 0.2586637030 0.0087679744 2850.4490 + 190 -154.1871986167 0.110E-03 0.2586661764 0.0087682757 2874.5699 + 194 -154.1871724165 0.110E-03 0.2585172043 0.0087635788 2880.9700 + 197 -154.1871546537 0.108E-03 0.2584072164 0.0087606106 2903.8980 + 201 -154.1871806700 0.108E-03 0.2585303842 0.0087660120 2921.6859 + 207 -154.1871929669 0.107E-03 0.2585890420 0.0087686990 2926.5581 + 210 -154.1871940426 0.106E-03 0.2585964075 0.0087689067 2927.7640 + 216 -154.1871556211 0.103E-03 0.2583427928 0.0087628074 2953.3314 + 220 -154.1871317545 0.103E-03 0.2581988190 0.0087587774 2968.5401 + 221 -154.1871236243 0.103E-03 0.2581564581 0.0087572503 2974.7178 + 228 -154.1871250957 0.101E-03 0.2581815983 0.0087571623 2976.6058 + 231 -154.1871126784 0.100E-03 0.2580897585 0.0087554485 2988.1952 + 235 -154.1871172791 0.100E-03 0.2581072773 0.0087564076 3004.5861 + 242 -154.1871061761 0.981E-04 0.2580591412 0.0087538191 3006.6430 + 248 -154.1871026096 0.972E-04 0.2580421600 0.0087531025 3019.5225 + 250 -154.1871150509 0.970E-04 0.2581259200 0.0087550451 3033.1413 + 251 -154.1871106395 0.967E-04 0.2581048979 0.0087541644 3040.9774 + 255 -154.1871243119 0.963E-04 0.2581615792 0.0087571751 3047.9413 + 257 -154.1871131439 0.962E-04 0.2581136083 0.0087547965 3063.9300 + 266 -154.1870892389 0.947E-04 0.2579748886 0.0087504676 3082.4219 + 267 -154.1870849619 0.945E-04 0.2579513316 0.0087496838 3087.1194 + 272 -154.1870777673 0.929E-04 0.2579243179 0.0087480012 3117.1579 + 290 -154.1870436195 0.904E-04 0.2577380529 0.0087417859 3118.8530 + 291 -154.1870460682 0.901E-04 0.2577567612 0.0087421351 3159.1329 + 312 -154.1870365631 0.863E-04 0.2577351261 0.0087394608 3164.7234 + 313 -154.1870399606 0.861E-04 0.2577561365 0.0087399896 3168.0316 + 322 -154.1870452469 0.838E-04 0.2577311064 0.0087423708 3172.5855 + 328 -154.1870585849 0.843E-04 0.2578211974 0.0087443855 3180.0635 +========== ================= =========== =============== =============== ================= + n_d = 14363178 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19715.093753 s ] [ CPU TIME: 1348899.273084 s ] <<<<< .. + +* Number of generators 13388164 + +.. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19715.122716 s ] [ CPU TIME: 1348899.301930 s ] <<<<< .. + +* Number of selectors 13388164 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9144679289865670 + +Summary at N_det = 14363178 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14076948 +# PT2 -0.04628911 0.00008434 +# rPT2 -0.04588785 0.00008361 +# +# E+PT2 -154.18705858 0.00008434 +# E+rPT2 -154.18665732 0.00008361 +# ============ ============================= + + N_det = 14363178 + N_states = 1 + N_sop = 291665 + + * State 1 + < S^2 > = 2.00000004121263 + E = -154.140769476051 + Variance = 0.257821197402484 + PT norm = 9.351141885365133E-002 + PT2 = -4.628910879963326E-002 + rPT2 = -4.588784777097654E-002 + E+PT2 = -154.187058584851 +/- 8.433896504140965E-005 + E+rPT2 = -154.186657323822 +/- 8.360786563712326E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.165233739755 + Vee = 149.359743295784 + Vecp = 0.000000000000000E+000 + T = 154.214901360875 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0494 -154.19075116 + -0.0521 -154.19093426 + -0.0552 -154.19225050 + -0.0603 -154.19230566 + -0.0659 -154.19196390 + -0.0709 -154.19209178 + -0.0779 -154.19234289 + =========== =================== + +* Number of unique beta determinants 1185965 +* Number of unique alpha determinants 2560198 + +.. >>>>> [ RES MEM : 15.636162 GB ] [ VIRT MEM : 26.918667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23561.729514 s ] [ CPU TIME: 1617089.850395 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 28726402 +* Number of threads for diagonalization 72 +* Memory(Gb) 45.66039728745818 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1407694767 2.000000 0.112E-02 + 2 -154.1460326031 2.000000 0.141E-03 + 3 -154.1461626965 2.000000 0.166E-04 + 4 -154.1461855540 2.000000 0.917E-06 + 5 -154.1461881771 2.000000 0.186E-06 + 6 -154.1461886563 2.000000 0.316E-07 + 7 -154.1461887441 2.000000 0.532E-08 + 8 -154.1461887586 2.000000 0.893E-09 + 9 -154.1461887611 2.000000 0.163E-09 + 10 -154.1461887616 2.000000 0.298E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.463894 GB ] [ VIRT MEM : 59.879620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62142.410495 s ] [ CPU TIME: 4302374.746427 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.426319 GB ] [ VIRT MEM : 26.704308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62145.099225 s ] [ CPU TIME: 4302383.673522 s ] <<<<< .. + +* Energy of state 1 -154.1461887616066 +* S^2 of state 1 2.000000040035177 +* Saved determinants 28726402 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62477.829168 s ] [ CPU TIME: 4306245.161411 s ] <<<<< .. + +* Number of generators 26956337 + +.. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62477.889844 s ] [ CPU TIME: 4306249.520098 s ] <<<<< .. + +* Number of selectors 26956337 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1461887616066 + +.. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62498.514457 s ] [ CPU TIME: 4307065.157003 s ] <<<<< .. + +* Number of generators 26956337 + +.. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62498.572063 s ] [ CPU TIME: 4307065.214414 s ] <<<<< .. + +* Number of selectors 26956337 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 27168323 +* Number of fragmented tasks 4390 +* Number of threads for PT2 72 +* Memory (Gb) 13.08802620317787 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1860102956 0.129E-02 0.2241698955 0.0074445297 1130.6048 + 4 -154.1871593214 0.161E-02 0.2307364855 0.0076552815 1346.7708 + 5 -154.1870975620 0.121E-02 0.2302442296 0.0076480360 1425.5588 + 6 -154.1863519131 0.128E-02 0.2262589715 0.0075079438 1633.8025 + 7 -154.1866018826 0.105E-02 0.2280403743 0.0075448116 1780.5766 + 8 -154.1869161100 0.915E-03 0.2298948931 0.0075984058 1929.5957 + 9 -154.1870027201 0.776E-03 0.2306746710 0.0076063629 2062.3568 + 11 -154.1869849192 0.640E-03 0.2302199750 0.0076139138 2099.1012 + 12 -154.1871426781 0.602E-03 0.2310735336 0.0076419025 2196.8880 + 14 -154.1869648290 0.576E-03 0.2297815094 0.0076198265 2250.0510 + 15 -154.1870131532 0.538E-03 0.2299475676 0.0076329094 2359.9997 + 19 -154.1870232252 0.429E-03 0.2302229004 0.0076286093 2519.2597 + 20 -154.1873881984 0.549E-03 0.2326347101 0.0076852147 2543.0601 + 22 -154.1875407816 0.516E-03 0.2334777732 0.0077137641 2623.7977 + 25 -154.1874967270 0.474E-03 0.2332655530 0.0077048145 2638.6887 + 26 -154.1875687441 0.461E-03 0.2335813468 0.0077204305 2664.1163 + 27 -154.1875469018 0.444E-03 0.2333712291 0.0077184826 2807.9527 + 28 -154.1875917112 0.429E-03 0.2336444567 0.0077270845 2866.9509 + 29 -154.1875353062 0.412E-03 0.2332064825 0.0077197222 2960.3098 + 30 -154.1875102932 0.398E-03 0.2331392244 0.0077126817 2970.1937 + 32 -154.1875375781 0.376E-03 0.2333898607 0.0077149547 3034.3628 + 33 -154.1875524332 0.361E-03 0.2334863249 0.0077170161 3072.4138 + 35 -154.1875478710 0.365E-03 0.2334754639 0.0077150573 3124.8963 + 36 -154.1875861696 0.352E-03 0.2336504454 0.0077229364 3213.5878 + 38 -154.1875513705 0.335E-03 0.2334804699 0.0077149766 3229.3528 + 39 -154.1875036184 0.329E-03 0.2332251090 0.0077049223 3261.9430 + 41 -154.1875366538 0.314E-03 0.2334267297 0.0077099783 3287.5675 + 43 -154.1874383875 0.308E-03 0.2327639231 0.0076964978 3290.7551 + 44 -154.1874100113 0.302E-03 0.2326153527 0.0076908221 3336.8487 + 45 -154.1873727786 0.287E-03 0.2324152420 0.0076838093 3357.3017 + 48 -154.1872938903 0.281E-03 0.2319747384 0.0076695934 3370.4046 + 49 -154.1872605062 0.277E-03 0.2318158068 0.0076627236 3394.8281 + 50 -154.1873091755 0.276E-03 0.2320824019 0.0076716382 3417.1149 + 51 -154.1872836680 0.267E-03 0.2319443187 0.0076669417 3448.2682 + 52 -154.1873243864 0.265E-03 0.2321282375 0.0076755903 3456.0938 + 53 -154.1873168819 0.260E-03 0.2320773200 0.0076746460 3461.6269 + 54 -154.1872691641 0.257E-03 0.2318318080 0.0076656039 3478.1102 + 55 -154.1873391314 0.262E-03 0.2322706406 0.0076772355 3526.4079 + 58 -154.1873638569 0.251E-03 0.2324241974 0.0076814113 3533.7322 + 61 -154.1874625384 0.253E-03 0.2330325060 0.0076983753 3565.2738 + 63 -154.1874892951 0.245E-03 0.2331709105 0.0077036766 3586.0737 + 67 -154.1874798048 0.232E-03 0.2330985804 0.0077023564 3599.9701 + 69 -154.1874194200 0.229E-03 0.2327886712 0.0076906085 3602.3051 + 71 -154.1875010547 0.226E-03 0.2332862377 0.0077047096 3613.0554 + 73 -154.1874961944 0.221E-03 0.2332803890 0.0077034105 3658.3990 + 75 -154.1875379975 0.219E-03 0.2335590131 0.0077102279 3684.5130 + 76 -154.1875768217 0.219E-03 0.2337983308 0.0077167507 3695.7998 + 77 -154.1875737377 0.216E-03 0.2337570307 0.0077169256 3719.9347 + 78 -154.1875883225 0.214E-03 0.2338274910 0.0077198297 3747.4708 + 80 -154.1876041945 0.208E-03 0.2338970957 0.0077234902 3750.4845 + 81 -154.1876577192 0.212E-03 0.2342034642 0.0077331175 3768.9900 + 82 -154.1876588458 0.210E-03 0.2342347973 0.0077325830 3785.5845 + 84 -154.1876691126 0.205E-03 0.2343233821 0.0077332054 3827.3300 + 86 -154.1876657192 0.202E-03 0.2343187754 0.0077317380 3846.1766 + 87 -154.1876260120 0.204E-03 0.2340625920 0.0077253365 3868.6820 + 91 -154.1876284291 0.197E-03 0.2340823793 0.0077255886 3888.5176 + 92 -154.1876221826 0.195E-03 0.2340321784 0.0077249359 3891.0549 + 93 -154.1876020933 0.194E-03 0.2339249168 0.0077212139 3926.9829 + 96 -154.1875737524 0.195E-03 0.2337948299 0.0077154151 3947.5281 + 97 -154.1875569293 0.194E-03 0.2336924615 0.0077125422 3956.2689 + 98 -154.1875733515 0.194E-03 0.2337540948 0.0077165734 3958.7128 + 100 -154.1875962815 0.191E-03 0.2338661625 0.0077210012 3962.5014 + 103 -154.1876269535 0.189E-03 0.2340955361 0.0077251173 3994.6590 + 104 -154.1876369694 0.188E-03 0.2341414848 0.0077270381 4008.8821 + 105 -154.1876446624 0.186E-03 0.2341854920 0.0077285723 4037.5868 + 110 -154.1876001252 0.182E-03 0.2339365107 0.0077204333 4051.2811 + 111 -154.1876305522 0.183E-03 0.2341302795 0.0077252396 4124.1447 + 120 -154.1875975784 0.169E-03 0.2339693289 0.0077180927 4133.8254 + 122 -154.1876018468 0.167E-03 0.2340239078 0.0077181612 4140.1218 + 123 -154.1876155518 0.167E-03 0.2340918046 0.0077208888 4199.5085 + 124 -154.1875962722 0.163E-03 0.2339347551 0.0077188905 4216.5472 + 126 -154.1875923798 0.161E-03 0.2339421823 0.0077174260 4237.1406 + 127 -154.1875942882 0.159E-03 0.2339391290 0.0077181585 4239.3120 + 128 -154.1875991504 0.158E-03 0.2339511022 0.0077193251 4285.6793 + 131 -154.1875733951 0.155E-03 0.2337840920 0.0077151642 4287.9195 + 134 -154.1875781815 0.151E-03 0.2338066679 0.0077162432 4308.5270 + 136 -154.1875771001 0.149E-03 0.2337948928 0.0077162973 4313.8242 + 137 -154.1875905419 0.149E-03 0.2338648449 0.0077187894 4352.9155 + 138 -154.1875660925 0.150E-03 0.2337140858 0.0077146880 4358.1103 + 141 -154.1875756646 0.147E-03 0.2338280438 0.0077147326 4364.8037 + 143 -154.1875859889 0.145E-03 0.2338820559 0.0077167716 4431.9701 + 148 -154.1875967966 0.144E-03 0.2339664308 0.0077181497 4456.8468 + 151 -154.1875677933 0.146E-03 0.2337986322 0.0077128371 4461.3842 + 152 -154.1875678956 0.145E-03 0.2337996763 0.0077128249 4493.6316 + 155 -154.1875400044 0.143E-03 0.2336142181 0.0077086173 4509.5042 + 156 -154.1875411561 0.142E-03 0.2336132434 0.0077089971 4545.2885 + 159 -154.1875432818 0.141E-03 0.2336223722 0.0077095381 4567.5099 + 165 -154.1875616399 0.137E-03 0.2337572854 0.0077119100 4579.5949 + 168 -154.1875928767 0.136E-03 0.2339220627 0.0077181056 4583.8794 + 169 -154.1875767202 0.135E-03 0.2338238178 0.0077153312 4606.0804 + 170 -154.1875702358 0.134E-03 0.2337915866 0.0077141006 4669.1689 + 175 -154.1876001596 0.132E-03 0.2339432327 0.0077199052 4683.7189 + 181 -154.1875836126 0.130E-03 0.2338536467 0.0077168465 4704.7283 + 182 -154.1875864200 0.129E-03 0.2338664897 0.0077174865 4709.9510 + 186 -154.1876089439 0.127E-03 0.2340085541 0.0077210565 4758.3158 + 193 -154.1876151963 0.124E-03 0.2339829079 0.0077239419 4776.7305 + 197 -154.1876015200 0.122E-03 0.2339091705 0.0077214445 4816.0387 + 201 -154.1876059515 0.121E-03 0.2339124440 0.0077227914 4819.6805 + 203 -154.1875977226 0.120E-03 0.2338634999 0.0077213255 4843.1240 + 207 -154.1876216872 0.120E-03 0.2339931900 0.0077258750 4851.0027 + 210 -154.1876090660 0.119E-03 0.2339230794 0.0077234543 4876.8538 + 214 -154.1876071101 0.116E-03 0.2339111227 0.0077231494 4881.2434 + 215 -154.1876035191 0.116E-03 0.2338833140 0.0077226584 4887.4412 + 216 -154.1876028914 0.115E-03 0.2338767544 0.0077226569 4892.5566 + 217 -154.1875967841 0.115E-03 0.2338437190 0.0077215133 4901.0931 + 218 -154.1875970825 0.115E-03 0.2338517875 0.0077214695 4926.2427 + 221 -154.1875742620 0.114E-03 0.2337157128 0.0077175835 4939.2897 + 226 -154.1875663722 0.113E-03 0.2336711583 0.0077161812 4940.7574 + 227 -154.1875684116 0.112E-03 0.2336770347 0.0077167241 4960.4442 + 228 -154.1875639354 0.112E-03 0.2336479731 0.0077160163 4974.2002 + 234 -154.1875387311 0.109E-03 0.2334830228 0.0077121996 4985.9567 + 239 -154.1875600654 0.108E-03 0.2336179094 0.0077155963 4994.6099 + 242 -154.1875678640 0.107E-03 0.2336868262 0.0077163815 5040.9618 + 252 -154.1875289278 0.105E-03 0.2334671664 0.0077092166 5046.0408 + 255 -154.1875402613 0.105E-03 0.2335325320 0.0077111273 5050.0184 + 257 -154.1875363063 0.104E-03 0.2335104495 0.0077104472 5086.4057 + 263 -154.1875278742 0.102E-03 0.2334653958 0.0077087693 5107.8196 + 266 -154.1875365249 0.101E-03 0.2335514835 0.0077094000 5125.5389 + 268 -154.1875310792 0.101E-03 0.2335321225 0.0077080665 5139.9558 + 270 -154.1875400409 0.101E-03 0.2335663797 0.0077100875 5181.7543 + 284 -154.1875554748 0.967E-04 0.2336487238 0.0077131067 5218.8507 + 292 -154.1875528138 0.958E-04 0.2336523396 0.0077122726 5221.6714 + 293 -154.1875409729 0.962E-04 0.2335785286 0.0077102671 5246.0847 + 303 -154.1875369923 0.935E-04 0.2335708048 0.0077091228 5256.8538 + 306 -154.1875434615 0.933E-04 0.2336066652 0.0077103157 5279.1512 + 307 -154.1875436698 0.930E-04 0.2336067551 0.0077103724 5295.4589 + 310 -154.1875412809 0.921E-04 0.2335977149 0.0077097724 5308.8977 + 316 -154.1875369463 0.919E-04 0.2335771609 0.0077088677 5333.9624 + 322 -154.1875278586 0.911E-04 0.2335066444 0.0077075897 5339.4812 + 328 -154.1875041561 0.911E-04 0.2333820025 0.0077030049 5366.5104 + 331 -154.1875051153 0.903E-04 0.2333776917 0.0077034396 5385.9231 + 346 -154.1875034556 0.880E-04 0.2333579960 0.0077033698 5400.0825 + 350 -154.1875313698 0.896E-04 0.2335195775 0.0077083516 5418.6752 + 359 -154.1875227256 0.885E-04 0.2334649220 0.0077069519 5443.0667 + 361 -154.1875353652 0.887E-04 0.2335346260 0.0077092552 5481.6827 + 369 -154.1875212390 0.877E-04 0.2334581608 0.0077066517 5501.0665 + 372 -154.1875301664 0.875E-04 0.2335121698 0.0077081416 5505.6876 + 380 -154.1875339019 0.866E-04 0.2335427088 0.0077085574 5507.8896 + 389 -154.1875468267 0.857E-04 0.2335922934 0.0077115721 5513.6901 + 394 -154.1875291437 0.852E-04 0.2334908271 0.0077083963 5586.2727 + 421 -154.1874789220 0.814E-04 0.2332030167 0.0076993343 5595.7226 + 422 -154.1874866232 0.815E-04 0.2332455678 0.0077007434 5668.1936 +========== ================= =========== =============== =============== ================= + n_d = 28726402 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68269.088045 s ] [ CPU TIME: 4706701.361106 s ] <<<<< .. + +* Number of generators 26956337 + +.. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68269.147403 s ] [ CPU TIME: 4706701.420265 s ] <<<<< .. + +* Number of selectors 26956337 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9236282426459282 + +Summary at N_det = 28726402 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14618876 +# PT2 -0.04133118 0.00007561 +# rPT2 -0.04101509 0.00007503 +# +# E+PT2 -154.18751994 0.00007561 +# E+rPT2 -154.18720385 0.00007503 +# ============ ============================= + + N_det = 28726402 + N_states = 1 + N_sop = 559480 + + * State 1 + < S^2 > = 2.00000004003518 + E = -154.146188761607 + Variance = 0.233427128157759 + PT norm = 8.778778886682263E-002 + PT2 = -4.133118124138777E-002 + rPT2 = -4.101509041332251E-002 + E+PT2 = -154.187519942848 +/- 7.560512155452102E-005 + E+rPT2 = -154.187203852020 +/- 7.502691196165772E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.166773707844 + Vee = 149.344874965842 + Vecp = 0.000000000000000E+000 + T = 154.225890373351 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0459 -154.19180410 + -0.0494 -154.19142232 + -0.0521 -154.19132751 + -0.0552 -154.19190620 + -0.0603 -154.19204924 + -0.0659 -154.19188752 + -0.0709 -154.19200132 + =========== =================== + +* Number of unique beta determinants 1808000 +* Number of unique alpha determinants 4226249 + +.. >>>>> [ RES MEM : 29.023495 GB ] [ VIRT MEM : 43.545887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84237.417523 s ] [ CPU TIME: 5816940.005749 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 57452855 +* Number of threads for diagonalization 72 +* Memory(Gb) 88.67928861826658 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1461887620 2.000000 0.140E-02 + 2 -154.1528930752 2.000000 0.218E-03 + 3 -154.1530925174 2.000000 0.248E-04 + 4 -154.1531286946 2.000000 0.158E-05 + 5 -154.1531333059 2.000000 0.351E-06 + 6 -154.1531342255 2.000000 0.603E-07 + 7 -154.1531344046 2.000000 0.111E-07 + 8 -154.1531344356 2.000000 0.203E-08 + 9 -154.1531344416 2.000000 0.396E-09 + 10 -154.1531344428 2.000000 0.787E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 84.676628 GB ] [ VIRT MEM : 109.467289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243846.915655 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.601284 GB ] [ VIRT MEM : 43.117661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243852.671156 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1531344427832 +* S^2 of state 1 2.000000006690473 +* Saved determinants 57452855 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244516.363359 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 54217152 + +.. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244516.480677 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 54217152 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* PT2 Energy denominator -154.1531344427832 + +.. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244558.525240 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 54217152 + +.. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244558.640351 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 54217152 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 +* Number of tasks 54431095 +* Number of fragmented tasks 4493 +* Number of threads for PT2 72 +* Memory (Gb) 15.96661458551884 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1871150040 0.589E-03 0.1956056745 0.0062199744 2021.5073 + 4 -154.1880666667 0.102E-02 0.2007491432 0.0064020648 2397.1828 + 5 -154.1882637265 0.802E-03 0.2019894481 0.0064311002 2742.7560 + 6 -154.1883107696 0.572E-03 0.2017794383 0.0064587113 3107.1900 + 7 -154.1880071970 0.587E-03 0.2001071194 0.0064025918 3321.3539 + 8 -154.1879300620 0.526E-03 0.2002222107 0.0063726942 3734.1829 + 9 -154.1877906281 0.471E-03 0.1996563337 0.0063438883 3931.6148 + 10 -154.1878094813 0.403E-03 0.1999706631 0.0063405159 3952.2071 + 11 -154.1877374894 0.382E-03 0.1996009730 0.0063243947 3988.0180 + 12 -154.1874666045 0.370E-03 0.1980206025 0.0062775102 4204.4677 + 13 -154.1874146607 0.353E-03 0.1979865591 0.0062633289 4210.2045 + 14 -154.1878608118 0.550E-03 0.2003500703 0.0063482200 4439.6147 + 15 -154.1879819144 0.519E-03 0.2011175652 0.0063680640 4460.6065 + 17 -154.1880906253 0.487E-03 0.2019528938 0.0063833160 4574.0817 + 18 -154.1880446606 0.461E-03 0.2017164903 0.0063752645 4719.0823 + 19 -154.1880390557 0.436E-03 0.2017575909 0.0063727042 4833.2413 + 20 -154.1880707600 0.420E-03 0.2019454677 0.0063778150 4954.2042 + 22 -154.1881699630 0.402E-03 0.2026226141 0.0063935271 5059.0058 + 23 -154.1882199496 0.385E-03 0.2029111635 0.0064028795 5070.4847 + 24 -154.1882376868 0.369E-03 0.2029534972 0.0064073830 5164.1232 + 25 -154.1882142721 0.355E-03 0.2027109058 0.0064068303 5224.4865 + 26 -154.1882189995 0.344E-03 0.2027712637 0.0064073726 5299.4067 + 27 -154.1881757766 0.334E-03 0.2024468868 0.0064012615 5480.6081 + 28 -154.1882126497 0.324E-03 0.2026208240 0.0064089704 5550.9011 + 29 -154.1882432777 0.315E-03 0.2028507555 0.0064131174 5597.5831 + 30 -154.1881443740 0.311E-03 0.2022994105 0.0063951826 5791.5756 + 31 -154.1881963748 0.292E-03 0.2026805395 0.0064017329 5796.2792 + 32 -154.1882259405 0.286E-03 0.2027457560 0.0064106184 5998.6373 + 35 -154.1881790042 0.252E-03 0.2024967693 0.0064022128 6130.9050 + 37 -154.1882485526 0.247E-03 0.2028835017 0.0064151371 6161.8480 + 38 -154.1882041933 0.245E-03 0.2025690238 0.0064089040 6216.3668 + 39 -154.1881926204 0.243E-03 0.2024569526 0.0064083742 6220.8186 + 40 -154.1881889263 0.237E-03 0.2024472970 0.0064073302 6254.4660 + 41 -154.1881987868 0.226E-03 0.2024890412 0.0064091730 6256.3487 + 42 -154.1882431983 0.225E-03 0.2026897666 0.0064187059 6343.3711 + 43 -154.1881699492 0.217E-03 0.2022648128 0.0064055032 6417.3156 + 45 -154.1880815658 0.212E-03 0.2016767342 0.0063916902 6439.3127 + 46 -154.1880877780 0.207E-03 0.2018497965 0.0063898033 6453.5532 + 47 -154.1880736979 0.203E-03 0.2017292130 0.0063881942 6533.6658 + 48 -154.1880767951 0.199E-03 0.2017591152 0.0063882650 6572.4887 + 49 -154.1880657289 0.195E-03 0.2016675227 0.0063868697 6577.1125 + 50 -154.1880870122 0.191E-03 0.2017855658 0.0063905179 6625.7310 + 51 -154.1880856537 0.187E-03 0.2017235154 0.0063917384 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0.772E-04 0.2031474957 0.0064487029 11074.6436 + 525 -154.1883899757 0.766E-04 0.2032057414 0.0064510025 11095.0556 + 531 -154.1884059183 0.765E-04 0.2033003068 0.0064537726 11110.9768 + 539 -154.1884074214 0.760E-04 0.2033126714 0.0064539686 11127.3814 + 544 -154.1884131578 0.759E-04 0.2033406133 0.0064551011 11130.8650 + 545 -154.1884104710 0.758E-04 0.2033226196 0.0064546671 11146.4186 + 548 -154.1884015339 0.758E-04 0.2032683498 0.0064531380 11194.5475 + 564 -154.1884049335 0.744E-04 0.2032899080 0.0064537941 11199.4031 + 586 -154.1884080044 0.729E-04 0.2033119612 0.0064541941 11220.3550 + 588 -154.1884061011 0.730E-04 0.2032982381 0.0064539141 11224.7230 + 592 -154.1884077117 0.726E-04 0.2033013952 0.0064543452 11240.7752 + 607 -154.1884250295 0.711E-04 0.2033981829 0.0064575184 11242.1662 + 608 -154.1884253365 0.710E-04 0.2033984648 0.0064576013 11260.8293 + 611 -154.1884261066 0.707E-04 0.2034010923 0.0064577742 11282.8828 + 612 -154.1884227488 0.707E-04 0.2033808061 0.0064571999 11299.7981 + 622 -154.1884348440 0.702E-04 0.2034394470 0.0064596361 11310.8308 + 623 -154.1884349508 0.701E-04 0.2034387110 0.0064597020 11453.2332 + 632 -154.1884363745 0.699E-04 0.2034499967 0.0064598126 11467.9309 +========== ================= =========== =============== =============== ================= + n_d = 57452855 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256236.275752 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 54217152 + +.. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256236.390862 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 54217152 +* Number of comb teeth 100 +* pt2_n_tasks_max 412 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9348184773655556 + +Summary at N_det = 57452855 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15313444 +# PT2 -0.03529724 0.00006640 +# rPT2 -0.03507069 0.00006597 +# +# E+PT2 -154.18843168 0.00006640 +# E+rPT2 -154.18820514 0.00006597 +# ============ ============================= + + N_det = 57452855 + N_states = 1 + N_sop = 1163780 + + * State 1 + < S^2 > = 2.00000000669047 + E = -154.153134442783 + Variance = 0.203402050098913 + PT norm = 8.037152043030169E-002 + PT2 = -3.529723507902401E-002 + rPT2 = -3.507069308591868E-002 + E+PT2 = -154.188431677862 +/- 6.639735411990593E-005 + E+rPT2 = -154.188205135869 +/- 6.597120774029383E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.167824551555 + Vee = 149.324987242691 + Vecp = 0.000000000000000E+000 + T = 154.239883259035 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0410 -154.19411250 + -0.0459 -154.19321041 + -0.0494 -154.19267421 + -0.0521 -154.19239169 + -0.0552 -154.19251374 + -0.0603 -154.19246171 + -0.0659 -154.19225845 + =========== =================== + +* Number of unique beta determinants 2759543 +* Number of unique alpha determinants 7125093 + +.. >>>>> [ RES MEM : 55.559464 GB ] [ VIRT MEM : 75.884453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324428.125147 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 114905746 +* Number of threads for diagonalization 72 +* Memory(Gb) 113.5090367123485 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.scf.out b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.scf.out new file mode 100644 index 0000000..c77b64c --- /dev/null +++ b/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.scf.out @@ -0,0 +1,315 @@ +Date: 25/02/2021 16:05:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.0.238:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000939 s ] [ CPU TIME: 0.064915 s ] <<<<< .. + +* mo_num 80 + Read mo_coef +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039916 s ] [ CPU TIME: 1.235646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044242 s ] [ CPU TIME: 1.505239 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047421 s ] [ CPU TIME: 1.695659 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050545 s ] [ CPU TIME: 1.887355 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053163 s ] [ CPU TIME: 2.052495 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056672 s ] [ CPU TIME: 2.282735 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072106 s ] [ CPU TIME: 3.314800 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074518 s ] [ CPU TIME: 3.476677 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076822 s ] [ CPU TIME: 3.630397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078879 s ] [ CPU TIME: 3.768865 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + + * mo_label Natural +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158474 s ] [ CPU TIME: 9.179314 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169606 s ] [ CPU TIME: 9.935112 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170248 s ] [ CPU TIME: 9.979255 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172525 s ] [ CPU TIME: 10.135651 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176240 s ] [ CPU TIME: 10.385679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022678 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176512 s ] [ CPU TIME: 10.405180 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187953 s ] [ CPU TIME: 11.192637 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188691 s ] [ CPU TIME: 11.244368 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022881 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190547 s ] [ CPU TIME: 11.372245 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191603 s ] [ CPU TIME: 11.445548 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192311 s ] [ CPU TIME: 11.494932 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.3832054138184 MB + Number of AO integrals : 3212443 + cpu time : 86.0342200000000 s + wall time : 1.54498600959778 s ( x 55.6860835409106 ) +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091820 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.767702 s ] [ CPU TIME: 99.668395 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.770949 s ] [ CPU TIME: 99.892898 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.771561 s ] [ CPU TIME: 99.937118 s ] <<<<< .. + +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.091846 GB ] [ VIRT MEM : 5.276005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.772170 s ] [ CPU TIME: 99.980431 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.097435 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.775964 s ] [ CPU TIME: 100.237037 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.777692 s ] [ CPU TIME: 100.360144 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.778352 s ] [ CPU TIME: 100.408066 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.378857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.778963 s ] [ CPU TIME: 100.451728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.098595 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.779317 s ] [ CPU TIME: 100.477543 s ] <<<<< .. + + Energy of the guess = -153.647873093872 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.6499490677 -0.0020759739 0.0083301022 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098888 GB ] [ VIRT MEM : 5.382767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.798414 s ] [ CPU TIME: 101.838545 s ] <<<<< .. + + 2 -153.6501250892 -0.0001760214 0.0046995755 0.0000000000 2 + 3 -153.6501570142 -0.0000319250 0.0008331270 0.0000000000 3 + 4 -153.6501584677 -0.0000014535 0.0002488797 0.0000000000 4 + 5 -153.6501585878 -0.0000001201 0.0000357243 0.0000000000 5 + 6 -153.6501585903 -0.0000000025 0.0000038059 0.0000000000 6 + 7 -153.6501585903 -0.0000000000 0.0000002933 0.0000000000 7 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107208 GB ] [ VIRT MEM : 5.382950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.391746 s ] [ CPU TIME: 203.839172 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2566123802 + 2 -11.2557682892 + 3 -11.2557680634 + 4 -11.2547329821 + 5 -1.2191040323 + 6 -0.9221923797 + 7 -0.9221923580 + 8 -0.7311366525 + 9 -0.7187798235 + 10 -0.6435757358 + 11 -0.5680437295 + 12 -0.5313276934 + 13 -0.5313276765 + 14 -0.0903937022 + 15 -0.0903935745 + 16 0.0856147554 + 17 0.0856147579 + 18 0.0894359681 + 19 0.1033702050 + 20 0.1416719721 + 21 0.1419054967 + 22 0.1712316439 + 23 0.1712316449 + 24 0.1789742408 + 25 0.1830108036 + 26 0.1830108063 + 27 0.1891362992 + 28 0.2202343516 + 29 0.2616526208 + 30 0.2616526229 + 31 0.2951326436 + 32 0.3561360665 + 33 0.4131412439 + 34 0.4131412525 + 35 0.4207599023 + 36 0.4422943413 + 37 0.4655564577 + 38 0.4655564627 + 39 0.5400830522 + 40 0.7953523433 + 41 0.8508015236 + 42 0.8912224724 + 43 0.9740308501 + 44 0.9740308678 + 45 0.9748970428 + 46 0.9977163017 + 47 0.9977163713 + 48 1.0541127882 + 49 1.0633525658 + 50 1.1003609127 + 51 1.1506973492 + 52 1.1506973853 + 53 1.1704434488 + 54 1.2498303550 + 55 1.2763852261 + 56 1.2763852430 + 57 1.5069496245 + 58 1.5096630260 + 59 1.5096630373 + 60 1.6213317706 + 61 1.6556561504 + 62 1.8666950504 + 63 1.8666950573 + 64 1.9123797681 + 65 1.9185927067 + 66 2.1725998241 + 67 2.3272918058 + 68 2.3272918260 + 69 2.3445890047 + 70 2.5388430277 + 71 2.5388430355 + 72 2.6785650791 + 73 2.7675377796 + 74 2.7675378052 + 75 2.7815721482 + 76 3.0126364624 + 77 3.0126364626 + 78 3.0303935049 + 79 3.2981664343 + 80 3.4262387604 +======== ================ + + +.. >>>>> [ RES MEM : 0.107578 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.395492 s ] [ CPU TIME: 204.090282 s ] <<<<< .. + +* SCF energy -153.6501585903380 + +.. >>>>> [ RES MEM : 0.107670 GB ] [ VIRT MEM : 5.557274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.480034 s ] [ CPU TIME: 209.616407 s ] <<<<< .. + +Wall time: 0:00:07 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fci.out new file mode 100644 index 0000000..600f121 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fci.out @@ -0,0 +1,4244 @@ +Date: 01/03/2021 09:01:00 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.1.37:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001696 s ] [ CPU TIME: 0.361755 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017856 s ] [ CPU TIME: 1.216631 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021132 s ] [ CPU TIME: 1.393582 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.022366 s ] [ CPU TIME: 1.460760 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030402 s ] [ CPU TIME: 1.886719 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037577 s ] [ CPU TIME: 2.288608 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041976 s ] [ CPU TIME: 2.505997 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045462 s ] [ CPU TIME: 2.669339 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048461 s ] [ CPU TIME: 2.832969 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049153 s ] [ CPU TIME: 2.872416 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021736 GB ] [ VIRT MEM : 5.056179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110936 s ] [ CPU TIME: 5.412137 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.061081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113033 s ] [ CPU TIME: 5.417300 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022182 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115467 s ] [ CPU TIME: 5.444997 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022186 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117824 s ] [ CPU TIME: 5.580269 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 252.368665695190 MB + Number of AO integrals : 22021303 + cpu time : 349.288191000000 s + wall time : 6.40504622459412 s ( x 54.5332818456176 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.260845 GB ] [ VIRT MEM : 5.407646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.487749 s ] [ CPU TIME: 352.660430 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 2.205882 % in 6.75792288780212 s 346.437446594238 MB + Molecular integrals provided: + Size of MO map 352.754814147949 MB + Number of MO integrals: 18426437 + cpu time : 623.073931000000 s + wall time : 10.7718980312347 s ( x 57.8425389094200 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153313 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.228150 s ] [ CPU TIME: 975.367647 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.153313 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.229707 s ] [ CPU TIME: 975.473624 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154041 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.232793 s ] [ CPU TIME: 975.684124 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154041 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.233379 s ] [ CPU TIME: 975.724406 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.157055 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.255520 s ] [ CPU TIME: 977.231438 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.542765 s ] [ CPU TIME: 996.849414 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.543422 s ] [ CPU TIME: 996.895654 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.361359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.544681 s ] [ CPU TIME: 996.978244 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.547671 s ] [ CPU TIME: 997.172260 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.548328 s ] [ CPU TIME: 997.218326 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.549665 s ] [ CPU TIME: 997.311529 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.550299 s ] [ CPU TIME: 997.355404 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.073364 GB ] [ VIRT MEM : 8.292053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.760573 s ] [ CPU TIME: 1064.195084 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.073364 GB ] [ VIRT MEM : 8.292053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.762311 s ] [ CPU TIME: 1064.199335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.075871 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.779749 s ] [ CPU TIME: 1065.318643 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.075871 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.780609 s ] [ CPU TIME: 1065.376118 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076103 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.794260 s ] [ CPU TIME: 1066.261867 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076103 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.811142 s ] [ CPU TIME: 1067.374998 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.011114 s ] [ CPU TIME: 1081.169866 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.011764 s ] [ CPU TIME: 1081.215317 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.012742 s ] [ CPU TIME: 1081.283866 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.046447 s ] [ CPU TIME: 1083.637153 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.046725 s ] [ CPU TIME: 1083.657277 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.047749 s ] [ CPU TIME: 1083.728144 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.081390 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.056316 s ] [ CPU TIME: 1084.328461 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.081390 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.057006 s ] [ CPU TIME: 1084.377906 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.081799 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.057621 s ] [ CPU TIME: 1084.421366 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.081799 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.059211 s ] [ CPU TIME: 1084.532409 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.082035 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.083482 s ] [ CPU TIME: 1086.227771 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.082882 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.083998 s ] [ CPU TIME: 1086.264563 s ] <<<<< .. + +* Energy of state 1 -153.6600011064743 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.708829 s ] [ CPU TIME: 1100.963458 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.709482 s ] [ CPU TIME: 1101.009544 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.711422 s ] [ CPU TIME: 1101.146702 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.711812 s ] [ CPU TIME: 1101.174916 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.712083 s ] [ CPU TIME: 1101.194261 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6600011064743 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.084801 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.745607 s ] [ CPU TIME: 1102.909497 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.085072 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.728472 s ] [ CPU TIME: 1116.445868 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.085480 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.734421 s ] [ CPU TIME: 1116.850163 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.085510 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.789663 s ] [ CPU TIME: 1120.642329 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5271142473941620E-12 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66000111 +# PT2 -0.65183709 0.00000000 +# rPT2 -0.48527504 0.00000000 +# +# E+PT2 -154.31183819 0.00000000 +# E+rPT2 -154.14527614 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.660001106474 + Variance = 1.63764242407808 + PT norm = 0.585860282490827 + PT2 = -0.651837087180388 + rPT2 = -0.485275035038513 + E+PT2 = -154.311838193655 +/- 0.000000000000000E+000 + E+rPT2 = -154.145276141513 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.085510 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.790913 s ] [ CPU TIME: 1120.729665 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.536968570366 + Vee = 148.944981243489 + Vecp = 0.000000000000000E+000 + T = 153.408516413451 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.808102 s ] [ CPU TIME: 1121.908604 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.810922 s ] [ CPU TIME: 1122.096669 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.813386 s ] [ CPU TIME: 1122.261886 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.086311 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.834396 s ] [ CPU TIME: 1123.703970 s ] <<<<< .. + +* Energy of state 1 -153.6733601642091 +* S^2 of state 1 -0.5736416642181040E-18 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.086483 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.027507 s ] [ CPU TIME: 1137.173345 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.086483 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.027790 s ] [ CPU TIME: 1137.193778 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6733601642091 + +.. >>>>> [ RES MEM : 3.090004 GB ] [ VIRT MEM : 8.379147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.034629 s ] [ CPU TIME: 1137.670759 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.090004 GB ] [ VIRT MEM : 8.379147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.034903 s ] [ CPU TIME: 1137.690200 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8912541568279267E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.3012426329 0.00 1.6173860405 0.3180108793 0.4072 +========== ================= =========== =============== =============== ================= + n_d = 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.093231 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.460775 s ] [ CPU TIME: 1154.167555 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 3.093231 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.461049 s ] [ CPU TIME: 1154.187445 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2727755265838411E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67336016 +# PT2 -0.62788247 0.00000000 +# rPT2 -0.47638641 0.00000000 +# +# E+PT2 -154.30124263 0.00000000 +# E+rPT2 -154.14974657 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = -5.736416642181040E-019 + E = -153.673360164209 + Variance = 1.61738604052910 + PT norm = 0.563924533343702 + PT2 = -0.627882468706069 + rPT2 = -0.476386408157910 + E+PT2 = -154.301242632915 +/- 0.000000000000000E+000 + E+rPT2 = -154.149746572367 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.455308900533 + Vee = 148.853941193857 + Vecp = 0.000000000000000E+000 + T = 153.404537735515 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4853 -154.38933954 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.093250 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.299865 s ] [ CPU TIME: 1170.409321 s ] <<<<< .. + +* Energy of state 1 -153.6886478710655 +* S^2 of state 1 0.9903625742952911E-18 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.973487 s ] [ CPU TIME: 1185.563982 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.973763 s ] [ CPU TIME: 1185.584369 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6886478710655 + +.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.977345 s ] [ CPU TIME: 1185.840867 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.977619 s ] [ CPU TIME: 1185.860942 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9020845815539360E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -154.2872963642 0.00 1.5931268658 0.2790926851 0.4795 +========== ================= =========== =============== =============== ================= + n_d = 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.093456 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.474644 s ] [ CPU TIME: 1206.487976 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 3.093456 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.474921 s ] [ CPU TIME: 1206.508535 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5767735407211844E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68864787 +# PT2 -0.59864849 0.00000000 +# rPT2 -0.46802589 0.00000000 +# +# E+PT2 -154.28729636 0.00000000 +# E+rPT2 -154.15667376 0.00000000 +# ============ ============================= + + N_det = 18 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 9.903625742952911E-019 + E = -153.688647871066 + Variance = 1.59312686579163 + PT norm = 0.528292234605639 + PT2 = -0.598648493126834 + rPT2 = -0.468025890601624 + E+PT2 = -154.287296364192 +/- 0.000000000000000E+000 + E+rPT2 = -154.156673761667 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.376565502040 + Vee = 148.763094928266 + Vecp = 0.000000000000000E+000 + T = 153.401352895757 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4764 -154.54446123 + -0.4853 -154.46467013 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.094547 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.136328 s ] [ CPU TIME: 1222.079163 s ] <<<<< .. + +* Energy of state 1 -153.7019191475073 +* S^2 of state 1 -0.1817449775522689E-17 +* Saved determinants 39 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.561569 s ] [ CPU TIME: 1233.918998 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.561824 s ] [ CPU TIME: 1233.928346 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7019191475073 + +.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.567228 s ] [ CPU TIME: 1234.127166 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.568090 s ] [ CPU TIME: 1234.159047 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 39 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9248284734785556E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 38 -154.2775137130 0.00 1.5740499900 0.2533354517 0.7539 +========== ================= =========== =============== =============== ================= + n_d = 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.094902 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.345337 s ] [ CPU TIME: 1265.782248 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 3.094902 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.345618 s ] [ CPU TIME: 1265.799972 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8364065601840003E-01 + +Summary at N_det = 39 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70191915 +# PT2 -0.57559457 0.00000000 +# rPT2 -0.45925021 0.00000000 +# +# E+PT2 -154.27751371 0.00000000 +# E+rPT2 -154.16116935 0.00000000 +# ============ ============================= + + N_det = 39 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = -1.817449775522689E-018 + E = -153.701919147507 + Variance = 1.57404999000307 + PT norm = 0.503324400108517 + PT2 = -0.575594565537086 + rPT2 = -0.459250206906602 + E+PT2 = -154.277513713044 +/- 0.000000000000000E+000 + E+rPT2 = -154.161169354414 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.368895408875 + Vee = 148.737066276178 + Vecp = 0.000000000000000E+000 + T = 153.406440178239 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4680 -154.39643329 + -0.4764 -154.46715423 + -0.4853 -154.45122842 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.096207 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.397392 s ] [ CPU TIME: 1268.928512 s ] <<<<< .. + +* Energy of state 1 -153.7144667273269 +* S^2 of state 1 0.4517263261760815E-18 +* Saved determinants 82 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 32 +* Number of unique alpha determinants 32 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.734291 s ] [ CPU TIME: 1282.728070 s ] <<<<< .. + +* Number of generators 82 + +.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.734575 s ] [ CPU TIME: 1282.748801 s ] <<<<< .. + +* Number of selectors 82 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7144667273269 + +.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.739193 s ] [ CPU TIME: 1283.061511 s ] <<<<< .. + +* Number of generators 82 + +.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.739539 s ] [ CPU TIME: 1283.085373 s ] <<<<< .. + +* Number of selectors 82 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 82 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9713992998003960E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 72 -154.2598014400 0.700E-02 1.5436361396 0.2301561503 1.0503 + 79 -154.2683584594 0.00 1.5510116899 0.2357260789 1.0526 +========== ================= =========== =============== =============== ================= + n_d = 82 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.097237 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.834776 s ] [ CPU TIME: 1349.856526 s ] <<<<< .. + +* Number of generators 82 + +.. >>>>> [ RES MEM : 3.097237 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.835054 s ] [ CPU TIME: 1349.875054 s ] <<<<< .. + +* Number of selectors 82 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1083467269608682 + +Summary at N_det = 82 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71446673 +# PT2 -0.55389173 0.00000000 +# rPT2 -0.44823181 0.00000000 +# +# E+PT2 -154.26835846 0.00000000 +# E+rPT2 -154.16269853 0.00000000 +# ============ ============================= + + N_det = 82 + N_states = 1 + N_sop = 29 + + * State 1 + < S^2 > = 4.517263261760815E-019 + E = -153.714466727327 + Variance = 1.55101168985247 + PT norm = 0.485516301339951 + PT2 = -0.553891732071689 + rPT2 = -0.448231806016114 + E+PT2 = -154.268358459399 +/- 0.000000000000000E+000 + E+rPT2 = -154.162698533343 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.460580630190 + Vee = 148.777668829243 + Vecp = 0.000000000000000E+000 + T = 153.444975266668 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4593 -154.22490598 + -0.4680 -154.29655738 + -0.4764 -154.36802226 + -0.4853 -154.38916176 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.107285 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.022316 s ] [ CPU TIME: 1362.582673 s ] <<<<< .. + +* Energy of state 1 -153.7268024360693 +* S^2 of state 1 0.5626585784336658E-18 +* Saved determinants 167 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 66 +* Number of unique alpha determinants 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.108160 s ] [ CPU TIME: 1368.520545 s ] <<<<< .. + +* Number of generators 167 + +.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.108446 s ] [ CPU TIME: 1368.541214 s ] <<<<< .. + +* Number of selectors 167 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7268024360693 + +.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.112293 s ] [ CPU TIME: 1368.812248 s ] <<<<< .. + +* Number of generators 167 + +.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.112567 s ] [ CPU TIME: 1368.832971 s ] <<<<< .. + +* Number of selectors 167 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 167 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1063457909971476E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 74 -154.2574412130 0.574E-02 1.5375933439 0.2179252319 1.0179 + 163 -154.2612011500 0.00 1.5263368156 0.2215377692 1.4264 +========== ================= =========== =============== =============== ================= + n_d = 167 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.558230 s ] [ CPU TIME: 1464.065535 s ] <<<<< .. + +* Number of generators 167 + +.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.558519 s ] [ CPU TIME: 1464.084133 s ] <<<<< .. + +* Number of selectors 167 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1324682979058725 + +Summary at N_det = 167 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72680244 +# PT2 -0.53439871 0.00000000 +# rPT2 -0.43748030 0.00000000 +# +# E+PT2 -154.26120115 0.00000000 +# E+rPT2 -154.16428274 0.00000000 +# ============ ============================= + + N_det = 167 + N_states = 1 + N_sop = 57 + + * State 1 + < S^2 > = 5.626585784336658E-019 + E = -153.726802436069 + Variance = 1.52633681560393 + PT norm = 0.470677988843775 + PT2 = -0.534398713942708 + rPT2 = -0.437480303454356 + E+PT2 = -154.261201150012 +/- 0.000000000000000E+000 + E+rPT2 = -154.164282739524 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.506740180523 + Vee = 148.785525069372 + Vecp = 0.000000000000000E+000 + T = 153.470942868130 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4482 -154.22874433 + -0.4593 -154.22682485 + -0.4680 -154.26692196 + -0.4764 -154.31942940 + -0.4853 -154.34566948 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.171890 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.712131 s ] [ CPU TIME: 1474.451474 s ] <<<<< .. + +* Energy of state 1 -153.7409627060076 +* S^2 of state 1 -0.1565169367711252E-17 +* Saved determinants 336 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 132 +* Number of unique alpha determinants 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.267987 s ] [ CPU TIME: 1490.815768 s ] <<<<< .. + +* Number of generators 336 + +.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.268304 s ] [ CPU TIME: 1490.837779 s ] <<<<< .. + +* Number of selectors 336 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7409627060076 + +.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.272842 s ] [ CPU TIME: 1491.155380 s ] <<<<< .. + +* Number of generators 336 + +.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.273125 s ] [ CPU TIME: 1491.175776 s ] <<<<< .. + +* Number of selectors 336 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 336 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1246492087841034E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1965011282 0.771E-01 1.4679022684 0.1701297219 1.2498 + 276 -154.2563358157 0.191E-02 1.5039336388 0.2079393521 2.2590 + 330 -154.2557770893 0.00 1.5000414929 0.2079393989 2.4699 +========== ================= =========== =============== =============== ================= + n_d = 336 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.173801 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.761096 s ] [ CPU TIME: 1661.758188 s ] <<<<< .. + +* Number of generators 336 + +.. >>>>> [ RES MEM : 3.173801 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.761389 s ] [ CPU TIME: 1661.778388 s ] <<<<< .. + +* Number of selectors 336 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1596391374677650 + +Summary at N_det = 336 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74096271 +# PT2 -0.51481438 0.00000000 +# rPT2 -0.42619223 0.00000000 +# +# E+PT2 -154.25577709 0.00000000 +# E+rPT2 -154.16715493 0.00000000 +# ============ ============================= + + N_det = 336 + N_states = 1 + N_sop = 100 + + * State 1 + < S^2 > = -1.565169367711252E-018 + E = -153.740962706008 + Variance = 1.50004149290417 + PT norm = 0.456003726834927 + PT2 = -0.514814383266873 + rPT2 = -0.426192227640790 + E+PT2 = -154.255777089274 +/- 0.000000000000000E+000 + E+rPT2 = -154.167154933648 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.585709045622 + Vee = 148.815096161277 + Vecp = 0.000000000000000E+000 + T = 153.506180371386 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4375 -154.27559740 + -0.4482 -154.25332426 + -0.4593 -154.24263498 + -0.4680 -154.26370393 + -0.4764 -154.29985069 + -0.4853 -154.32247975 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.123894 s ] [ CPU TIME: 1687.365452 s ] <<<<< .. + +* Energy of state 1 -153.7607046737324 +* S^2 of state 1 0.8809864046981295E-18 +* Saved determinants 676 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 252 +* Number of unique alpha determinants 252 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.666958 s ] [ CPU TIME: 1705.200044 s ] <<<<< .. + +* Number of generators 676 + +.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.667246 s ] [ CPU TIME: 1705.221389 s ] <<<<< .. + +* Number of selectors 676 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7607046737324 + +.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.671715 s ] [ CPU TIME: 1705.542010 s ] <<<<< .. + +* Number of generators 676 + +.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.672040 s ] [ CPU TIME: 1705.565882 s ] <<<<< .. + +* Number of selectors 676 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 676 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1614726528525352E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1870329797 0.775E-01 1.4043688929 0.1543409054 1.9346 + 384 -154.2484709328 0.209E-02 1.4606484700 0.1900422012 2.9442 + 546 -154.2482598785 0.168E-02 1.4590197499 0.1900187972 3.9472 + 666 -154.2497244307 0.00 1.4617940094 0.1907748603 4.5425 +========== ================= =========== =============== =============== ================= + n_d = 676 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.373493 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.238078 s ] [ CPU TIME: 2020.648314 s ] <<<<< .. + +* Number of generators 676 + +.. >>>>> [ RES MEM : 3.373493 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.238386 s ] [ CPU TIME: 2020.667648 s ] <<<<< .. + +* Number of selectors 676 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1969262231713390 + +Summary at N_det = 676 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76070467 +# PT2 -0.48901976 0.00000000 +# rPT2 -0.41067356 0.00000000 +# +# E+PT2 -154.24972443 0.00000000 +# E+rPT2 -154.17137824 0.00000000 +# ============ ============================= + + N_det = 676 + N_states = 1 + N_sop = 191 + + * State 1 + < S^2 > = 8.809864046981295E-019 + E = -153.760704673732 + Variance = 1.46179400943803 + PT norm = 0.436777815740408 + PT2 = -0.489019756920058 + rPT2 = -0.410673564931851 + E+PT2 = -154.249724430652 +/- 0.000000000000000E+000 + E+rPT2 = -154.171378238664 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.741173142765 + Vee = 148.888133209305 + Vecp = 0.000000000000000E+000 + T = 153.568865452776 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4262 -154.28314043 + -0.4375 -154.28023247 + -0.4482 -154.26774581 + -0.4593 -154.25740249 + -0.4680 -154.26727606 + -0.4764 -154.29065719 + -0.4853 -154.30802695 + =========== =================== + +* Number of unique alpha determinants 458 +* Number of unique beta determinants 458 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.295251 s ] [ CPU TIME: 2024.462404 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.296041 s ] [ CPU TIME: 2024.519266 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.296665 s ] [ CPU TIME: 2024.563197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.296944 s ] [ CPU TIME: 2024.583477 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1354 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3273259848356247E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7607192061 0.000011 0.131E-01 + 2 -153.7851030885 0.000007 0.763E-03 + 3 -153.7853199963 0.000003 0.718E-04 + 4 -153.7853575934 0.000001 0.466E-05 + 5 -153.7853623925 0.000000 0.269E-06 + 6 -153.7853627854 0.000000 0.171E-07 + 7 -153.7853628107 0.000000 0.502E-09 + 8 -153.7853628114 0.000000 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.374260 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.328601 s ] [ CPU TIME: 2026.822578 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.374260 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.328897 s ] [ CPU TIME: 2026.844365 s ] <<<<< .. + +* Energy of state 1 -153.7853628114216 +* S^2 of state 1 0.3642320451384938E-10 +* Saved determinants 1354 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.549155 s ] [ CPU TIME: 2041.453886 s ] <<<<< .. + +* Number of generators 1354 + +.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.549455 s ] [ CPU TIME: 2041.475156 s ] <<<<< .. + +* Number of selectors 1354 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7853628114216 + +.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.562867 s ] [ CPU TIME: 2042.397876 s ] <<<<< .. + +* Number of generators 1354 + +.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.563147 s ] [ CPU TIME: 2042.417689 s ] <<<<< .. + +* Number of selectors 1354 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 +* Number of tasks 1354 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2349148534238338E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2428839101 0.155E-03 1.4074110118 0.1727632262 3.4805 +========== ================= =========== =============== =============== ================= + n_d = 1354 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.277294 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.574995 s ] [ CPU TIME: 2318.548020 s ] <<<<< .. + +* Number of generators 1354 + +.. >>>>> [ RES MEM : 3.277294 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.575297 s ] [ CPU TIME: 2318.566306 s ] <<<<< .. + +* Number of selectors 1354 +* Number of comb teeth 41 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2431265057526754 + +Summary at N_det = 1354 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78536281 +# PT2 -0.45770056 0.00006996 +# rPT2 -0.39026165 0.00005965 +# +# E+PT2 -154.24306337 0.00006996 +# E+rPT2 -154.17562446 0.00005965 +# ============ ============================= + + N_det = 1354 + N_states = 1 + N_sop = 353 + + * State 1 + < S^2 > = 3.642320451384938E-011 + E = -153.785362811422 + Variance = 1.40830607443501 + PT norm = 0.415697422630762 + PT2 = -0.457700561466081 + rPT2 = -0.390261651541362 + E+PT2 = -154.243063372888 +/- 6.996248939446317E-005 + E+rPT2 = -154.175624462963 +/- 5.965401608765913E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.766560552042 + Vee = 148.854748986877 + Vecp = 0.000000000000000E+000 + T = 153.602978946791 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4107 -154.25680933 + -0.4262 -154.26722442 + -0.4375 -154.27022485 + -0.4482 -154.26598914 + -0.4593 -154.26038040 + -0.4680 -154.26598302 + -0.4764 -154.28144755 + =========== =================== + +* Number of unique alpha determinants 823 +* Number of unique beta determinants 823 + +.. >>>>> [ RES MEM : 3.277344 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.629213 s ] [ CPU TIME: 2321.967438 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2709 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6148532032966614E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7854070927 0.000031 0.166E-01 + 2 -153.8179613396 0.000005 0.136E-02 + 3 -153.8183347123 0.000001 0.811E-04 + 4 -153.8183928498 0.000001 0.552E-05 + 5 -153.8183991435 0.000000 0.268E-06 + 6 -153.8183995461 0.000000 0.251E-07 + 7 -153.8183995820 0.000000 0.131E-08 + 8 -153.8183995837 0.000000 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.134140 GB ] [ VIRT MEM : 8.550926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.734405 s ] [ CPU TIME: 2329.332227 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.134140 GB ] [ VIRT MEM : 8.550926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.734721 s ] [ CPU TIME: 2329.355064 s ] <<<<< .. + +* Energy of state 1 -153.8183995837178 +* S^2 of state 1 0.8947345138083676E-10 +* Saved determinants 2709 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.970067 s ] [ CPU TIME: 2344.214780 s ] <<<<< .. + +* Number of generators 2709 + +.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.970373 s ] [ CPU TIME: 2344.236846 s ] <<<<< .. + +* Number of selectors 2709 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8183995837178 + +.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.982380 s ] [ CPU TIME: 2345.074868 s ] <<<<< .. + +* Number of generators 2709 + +.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.982666 s ] [ CPU TIME: 2345.095398 s ] <<<<< .. + +* Number of selectors 2709 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* Number of tasks 2709 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3816712807863951E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2354730215 0.477E-03 1.3348922834 0.1506051558 5.9351 +========== ================= =========== =============== =============== ================= + n_d = 2709 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.150494 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.522470 s ] [ CPU TIME: 2794.839588 s ] <<<<< .. + +* Number of generators 2709 + +.. >>>>> [ RES MEM : 3.150494 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.522760 s ] [ CPU TIME: 2794.859139 s ] <<<<< .. + +* Number of selectors 2709 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3043842599810769 + +Summary at N_det = 2709 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.81839958 +# PT2 -0.41646788 0.00007990 +# rPT2 -0.36199137 0.00006945 +# +# E+PT2 -154.23486747 0.00007990 +# E+rPT2 -154.18039095 0.00006945 +# ============ ============================= + + N_det = 2709 + N_states = 1 + N_sop = 654 + + * State 1 + < S^2 > = 8.947345138083676E-011 + E = -153.818399583718 + Variance = 1.33129315669939 + PT norm = 0.387931966441799 + PT2 = -0.416467884537602 + rPT2 = -0.361991365692371 + E+PT2 = -154.234867468255 +/- 7.989720737861927E-005 + E+rPT2 = -154.180390949410 +/- 6.944616929131210E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.748079544337 + Vee = 148.788148794447 + Vecp = 0.000000000000000E+000 + T = 153.618061359221 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3903 -154.24142418 + -0.4107 -154.24716650 + -0.4262 -154.25446565 + -0.4375 -154.25848337 + -0.4482 -154.25817729 + -0.4593 -154.25618138 + -0.4680 -154.26013917 + =========== =================== + +* Number of unique alpha determinants 1429 +* Number of unique beta determinants 1429 + +.. >>>>> [ RES MEM : 3.151550 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.792469 s ] [ CPU TIME: 2813.307917 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5419 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1153276115655899E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8184527627 0.000036 0.202E-01 + 2 -153.8610004770 0.000004 0.151E-02 + 3 -153.8614942867 0.000001 0.902E-04 + 4 -153.8615728650 0.000002 0.517E-05 + 5 -153.8615799964 0.000000 0.303E-06 + 6 -153.8615804966 0.000000 0.273E-07 + 7 -153.8615805421 0.000000 0.131E-08 + 8 -153.8615805441 0.000000 0.378E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.158878 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.929976 s ] [ CPU TIME: 2823.046070 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.158878 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.930542 s ] [ CPU TIME: 2823.086759 s ] <<<<< .. + +* Energy of state 1 -153.8615805441406 +* S^2 of state 1 0.1645810489005240E-10 +* Saved determinants 5419 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.112372 s ] [ CPU TIME: 2832.347356 s ] <<<<< .. + +* Number of generators 5410 + +.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.112674 s ] [ CPU TIME: 2832.369418 s ] <<<<< .. + +* Number of selectors 5410 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8615805441406 + +.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.123556 s ] [ CPU TIME: 2833.128705 s ] <<<<< .. + +* Number of generators 5410 + +.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.123849 s ] [ CPU TIME: 2833.149678 s ] <<<<< .. + +* Number of selectors 5410 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 +* Number of tasks 5410 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6751784197986126E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2279724990 0.106E-02 1.2301358517 0.1251586645 10.9393 + 32 -154.2280747471 0.106E-03 1.2308519558 0.1251829405 11.9453 +========== ================= =========== =============== =============== ================= + n_d = 5419 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.209381 GB ] [ VIRT MEM : 8.615128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.980469 s ] [ CPU TIME: 3738.188262 s ] <<<<< .. + +* Number of generators 5410 + +.. >>>>> [ RES MEM : 3.209381 GB ] [ VIRT MEM : 8.615128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.980759 s ] [ CPU TIME: 3738.210184 s ] <<<<< .. + +* Number of selectors 5410 +* Number of comb teeth 72 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3823144694475116 + +Summary at N_det = 5419 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.86158054 +# PT2 -0.36644757 0.00010634 +# rPT2 -0.32568137 0.00009451 +# +# E+PT2 -154.22802811 0.00010634 +# E+rPT2 -154.18726192 0.00009451 +# ============ ============================= + + N_det = 5419 + N_states = 1 + N_sop = 1230 + + * State 1 + < S^2 > = 1.645810489005240E-011 + E = -153.861580544141 + Variance = 1.23062483107765 + PT norm = 0.353796580132365 + PT2 = -0.366447570067338 + rPT2 = -0.325681374507001 + E+PT2 = -154.228028114208 +/- 1.063425105732292E-004 + E+rPT2 = -154.187261918648 +/- 9.451222450636094E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.728041878998 + Vee = 148.706137564980 + Vecp = 0.000000000000000E+000 + T = 153.636853962926 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3620 -154.24889087 + -0.3903 -154.24599148 + -0.4107 -154.24742024 + -0.4262 -154.25105318 + -0.4375 -154.25370995 + -0.4482 -154.25413061 + -0.4593 -154.25343141 + =========== =================== + +* Number of unique alpha determinants 2456 +* Number of unique beta determinants 2456 + +.. >>>>> [ RES MEM : 3.211143 GB ] [ VIRT MEM : 8.630753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.191284 s ] [ CPU TIME: 3753.011885 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10844 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2176133170723915E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8615835140 0.000002 0.227E-01 + 2 -153.9160792154 0.000003 0.159E-02 + 3 -153.9167331986 0.000002 0.101E-03 + 4 -153.9168314443 0.000000 0.453E-05 + 5 -153.9168381892 0.000000 0.233E-06 + 6 -153.9168385785 0.000000 0.187E-07 + 7 -153.9168386101 0.000000 0.886E-09 + 8 -153.9168386117 0.000000 0.243E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.222401 GB ] [ VIRT MEM : 8.640465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.573616 s ] [ CPU TIME: 3780.089288 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.219608 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.574382 s ] [ CPU TIME: 3780.144259 s ] <<<<< .. + +* Energy of state 1 -153.9168386116806 +* S^2 of state 1 0.1692800429979157E-10 +* Saved determinants 10844 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.222240 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.077746 s ] [ CPU TIME: 3806.525715 s ] <<<<< .. + +* Number of generators 10834 + +.. >>>>> [ RES MEM : 3.222240 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.078025 s ] [ CPU TIME: 3806.546027 s ] <<<<< .. + +* Number of selectors 10834 +* Number of comb teeth 89 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9168386116806 + +.. >>>>> [ RES MEM : 3.219097 GB ] [ VIRT MEM : 8.626846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.087704 s ] [ CPU TIME: 3807.220227 s ] <<<<< .. + +* Number of generators 10834 + +.. >>>>> [ RES MEM : 3.219097 GB ] [ VIRT MEM : 8.626846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.087978 s ] [ CPU TIME: 3807.240062 s ] <<<<< .. + +* Number of selectors 10834 +* Number of comb teeth 89 +* pt2_n_tasks_max 2 +* Number of tasks 11165 +* Number of fragmented tasks 331 +* Number of threads for PT2 72 +* Memory (Gb) 0.1263101517409086 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2232711216 0.116E-02 1.0929726340 0.0980861644 11.0992 + 18 -154.2236368902 0.244E-03 1.0960823351 0.0981136665 12.6559 + 20 -154.2236406697 0.195E-03 1.0963667151 0.0981016557 14.8824 +========== ================= =========== =============== =============== ================= + n_d = 10844 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.334095 GB ] [ VIRT MEM : 8.732662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.022367 s ] [ CPU TIME: 4863.659268 s ] <<<<< .. + +* Number of generators 10834 + +.. >>>>> [ RES MEM : 3.334095 GB ] [ VIRT MEM : 8.732662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.022675 s ] [ CPU TIME: 4863.681500 s ] <<<<< .. + +* Number of selectors 10834 +* Number of comb teeth 89 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4789660628637581 + +Summary at N_det = 10844 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.91683861 +# PT2 -0.30680332 0.00018561 +# rPT2 -0.27939570 0.00016903 +# +# E+PT2 -154.22364193 0.00018561 +# E+rPT2 -154.19623431 0.00016903 +# ============ ============================= + + N_det = 10844 + N_states = 1 + N_sop = 2359 + + * State 1 + < S^2 > = 1.692800429979157E-011 + E = -153.916838611681 + Variance = 1.09648687557256 + PT norm = 0.313202925847687 + PT2 = -0.306803316633202 + rPT2 = -0.279395696099883 + E+PT2 = -154.223641928314 +/- 1.856067215773149E-004 + E+rPT2 = -154.196234307780 +/- 1.690259406090754E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.673661176921 + Vee = 148.576819374118 + Vecp = 0.000000000000000E+000 + T = 153.656533384170 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3257 -154.25039462 + -0.3620 -154.24982557 + -0.3903 -154.24825783 + -0.4107 -154.24854467 + -0.4262 -154.25032720 + -0.4375 -154.25189230 + -0.4482 -154.25230376 + =========== =================== + +* Number of unique alpha determinants 4298 +* Number of unique beta determinants 4298 + +.. >>>>> [ RES MEM : 3.334270 GB ] [ VIRT MEM : 8.728756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.156492 s ] [ CPU TIME: 4873.024787 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 21692 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4158953949809074E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9168416832 0.000002 0.236E-01 + 2 -153.9794985400 0.000003 0.151E-02 + 3 -153.9802232785 0.000001 0.964E-04 + 4 -153.9803323346 0.000000 0.383E-05 + 5 -153.9803387710 0.000000 0.157E-06 + 6 -153.9803390624 0.000000 0.109E-07 + 7 -153.9803390810 0.000000 0.650E-09 + 8 -153.9803390821 0.000000 0.270E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.357353 GB ] [ VIRT MEM : 8.753735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.748283 s ] [ CPU TIME: 4914.939025 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.348766 GB ] [ VIRT MEM : 8.739109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.749784 s ] [ CPU TIME: 4915.048898 s ] <<<<< .. + +* Energy of state 1 -153.9803390821111 +* S^2 of state 1 0.3431283793518183E-10 +* Saved determinants 21692 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.351604 GB ] [ VIRT MEM : 8.735203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.214043 s ] [ CPU TIME: 4937.639778 s ] <<<<< .. + +* Number of generators 21670 + +.. >>>>> [ RES MEM : 3.351604 GB ] [ VIRT MEM : 8.735203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.214397 s ] [ CPU TIME: 4937.665359 s ] <<<<< .. + +* Number of selectors 21670 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9803390821111 + +.. >>>>> [ RES MEM : 3.344711 GB ] [ VIRT MEM : 8.728035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.228841 s ] [ CPU TIME: 4938.687937 s ] <<<<< .. + +* Number of generators 21670 + +.. >>>>> [ RES MEM : 3.344711 GB ] [ VIRT MEM : 8.728035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.229176 s ] [ CPU TIME: 4938.712307 s ] <<<<< .. + +* Number of selectors 21670 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 22684 +* Number of fragmented tasks 507 +* Number of threads for PT2 72 +* Memory (Gb) 0.2438353780657053 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2221600671 0.307E-03 0.9294768766 0.0717078106 14.6951 + 15 -154.2224055888 0.331E-03 0.9315662964 0.0717136017 16.0061 +========== ================= =========== =============== =============== ================= + n_d = 21692 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.584370 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.299018 s ] [ CPU TIME: 6152.703893 s ] <<<<< .. + +* Number of generators 21670 + +.. >>>>> [ RES MEM : 3.584370 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.299365 s ] [ CPU TIME: 6152.729350 s ] <<<<< .. + +* Number of selectors 21670 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5865146544013495 + +Summary at N_det = 21692 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.98033908 +# PT2 -0.24202851 0.00032304 +# rPT2 -0.22583418 0.00030142 +# +# E+PT2 -154.22236759 0.00032304 +# E+rPT2 -154.20617327 0.00030142 +# ============ ============================= + + N_det = 21692 + N_states = 1 + N_sop = 4511 + + * State 1 + < S^2 > = 3.431283793518183E-011 + E = -153.980339082111 + Variance = 0.931248809603644 + PT norm = 0.267785231333120 + PT2 = -0.242028512055261 + rPT2 = -0.225834184313582 + E+PT2 = -154.222367594166 +/- 3.230393082427795E-004 + E+rPT2 = -154.206173266425 +/- 3.014244811849879E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.683994492638 + Vee = 148.484768991188 + Vecp = 0.000000000000000E+000 + T = 153.695416612387 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2794 -154.24807941 + -0.3257 -154.24898782 + -0.3620 -154.24909944 + -0.3903 -154.24843821 + -0.4107 -154.24856880 + -0.4262 -154.24957785 + -0.4375 -154.25055666 + =========== =================== + +* Number of unique alpha determinants 7750 +* Number of unique beta determinants 7750 + +.. >>>>> [ RES MEM : 3.586109 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.794112 s ] [ CPU TIME: 6187.937028 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 43385 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8055661246180534E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9803470498 0.000004 0.228E-01 + 2 -154.0470556665 0.000002 0.126E-02 + 3 -154.0477874828 0.000001 0.837E-04 + 4 -154.0478892750 0.000000 0.370E-05 + 5 -154.0478963799 0.000000 0.155E-06 + 6 -154.0478967085 0.000000 0.702E-08 + 7 -154.0478967229 0.000000 0.466E-09 + 8 -154.0478967239 0.000000 0.262E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.625805 GB ] [ VIRT MEM : 9.000660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.525063 s ] [ CPU TIME: 6312.252608 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.608551 GB ] [ VIRT MEM : 8.971355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.527594 s ] [ CPU TIME: 6312.435012 s ] <<<<< .. + +* Energy of state 1 -154.0478967238523 +* S^2 of state 1 0.7670149105196512E-11 +* Saved determinants 43385 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.593979 GB ] [ VIRT MEM : 8.951820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.323822 s ] [ CPU TIME: 6350.967978 s ] <<<<< .. + +* Number of generators 43340 + +.. >>>>> [ RES MEM : 3.593979 GB ] [ VIRT MEM : 8.951820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.324203 s ] [ CPU TIME: 6350.995921 s ] <<<<< .. + +* Number of selectors 43340 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0478967238523 + +.. >>>>> [ RES MEM : 3.598862 GB ] [ VIRT MEM : 8.957001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.343285 s ] [ CPU TIME: 6352.363557 s ] <<<<< .. + +* Number of generators 43340 + +.. >>>>> [ RES MEM : 3.598862 GB ] [ VIRT MEM : 8.957001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.343675 s ] [ CPU TIME: 6352.392784 s ] <<<<< .. + +* Number of selectors 43340 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 56206 +* Number of fragmented tasks 10511 +* Number of threads for PT2 72 +* Memory (Gb) 0.4788527108728886 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2259370959 0.114E-02 0.7487923261 0.0481217696 18.0451 + 12 -154.2263592875 0.475E-03 0.7530327970 0.0481270275 19.5700 + 13 -154.2260434212 0.434E-03 0.7515189585 0.0480536915 20.6300 + 14 -154.2260790306 0.403E-03 0.7514489755 0.0480679685 21.8691 + 15 -154.2261640290 0.385E-03 0.7519442313 0.0480794490 23.0354 + 18 -154.2261789322 0.323E-03 0.7518727144 0.0480836081 24.9061 + 20 -154.2260066949 0.287E-03 0.7507742947 0.0480601537 27.2452 +========== ================= =========== =============== =============== ================= + n_d = 43385 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.827097 s ] [ CPU TIME: 8308.075295 s ] <<<<< .. + +* Number of generators 43340 + +.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.827447 s ] [ CPU TIME: 8308.100447 s ] <<<<< .. + +* Number of selectors 43340 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6953441922852139 + +Summary at N_det = 43385 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.04789672 +# PT2 -0.17811918 0.00027333 +# rPT2 -0.16995130 0.00026080 +# +# E+PT2 -154.22601590 0.00027333 +# E+rPT2 -154.21784803 0.00026080 +# ============ ============================= + + N_det = 43385 + N_states = 1 + N_sop = 8752 + + * State 1 + < S^2 > = 7.670149105196512E-012 + E = -154.047896723852 + Variance = 0.750811221080991 + PT norm = 0.219226070503693 + PT2 = -0.178119176188428 + rPT2 = -0.169951304594959 + E+PT2 = -154.226015900041 +/- 2.733288319444614E-004 + E+rPT2 = -154.217848028447 +/- 2.607950057170513E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.758293870081 + Vee = 148.418331591532 + Vecp = 0.000000000000000E+000 + T = 153.768595747745 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2258 -154.25335338 + -0.2794 -154.25121668 + -0.3257 -154.25077252 + -0.3620 -154.25047822 + -0.3903 -154.24990526 + -0.4107 -154.24982242 + -0.4262 -154.25032527 + =========== =================== + +* Number of unique alpha determinants 14518 +* Number of unique beta determinants 14518 + +.. >>>>> [ RES MEM : 4.015884 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.654689 s ] [ CPU TIME: 8366.735076 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 86773 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1580916456878185 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0478980046 0.000001 0.183E-01 + 2 -154.1064410159 0.000001 0.868E-03 + 3 -154.1070268936 0.000000 0.626E-04 + 4 -154.1071055220 0.000000 0.145E-05 + 5 -154.1071084984 0.000000 0.576E-07 + 6 -154.1071086170 0.000000 0.259E-08 + 7 -154.1071086221 0.000000 0.109E-09 + 8 -154.1071086223 0.000000 0.478E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.089134 GB ] [ VIRT MEM : 9.423470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.744682 s ] [ CPU TIME: 8804.080230 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.054218 GB ] [ VIRT MEM : 9.364868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.749606 s ] [ CPU TIME: 8804.434784 s ] <<<<< .. + +* Energy of state 1 -154.1071086223108 +* S^2 of state 1 0.5696126193546406E-11 +* Saved determinants 86773 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.019676 GB ] [ VIRT MEM : 9.325802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.270214 s ] [ CPU TIME: 8863.913872 s ] <<<<< .. + +* Number of generators 86685 + +.. >>>>> [ RES MEM : 4.019676 GB ] [ VIRT MEM : 9.325802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.270726 s ] [ CPU TIME: 8863.951225 s ] <<<<< .. + +* Number of selectors 86685 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.1071086223108 + +.. >>>>> [ RES MEM : 4.030693 GB ] [ VIRT MEM : 9.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.302894 s ] [ CPU TIME: 8866.260686 s ] <<<<< .. + +* Number of generators 86685 + +.. >>>>> [ RES MEM : 4.030693 GB ] [ VIRT MEM : 9.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.303390 s ] [ CPU TIME: 8866.296685 s ] <<<<< .. + +* Number of selectors 86685 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 126405 +* Number of fragmented tasks 16701 +* Number of threads for PT2 72 +* Memory (Gb) 0.9489091185852885 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2303305378 0.110E-02 0.5730666645 0.0298818182 19.7879 + 7 -154.2301848845 0.104E-02 0.5739023221 0.0297849868 23.1913 + 8 -154.2302689882 0.834E-03 0.5755382602 0.0297577694 28.4537 + 12 -154.2304777452 0.635E-03 0.5773067155 0.0297708368 31.0143 + 13 -154.2304560377 0.583E-03 0.5766647336 0.0297940467 34.4067 + 14 -154.2305856317 0.555E-03 0.5773134408 0.0298202316 38.7925 + 19 -154.2307579370 0.402E-03 0.5781647018 0.0298610297 42.2164 + 21 -154.2305973109 0.394E-03 0.5775007719 0.0298234218 47.4329 + 24 -154.2305539123 0.383E-03 0.5771557519 0.0298216487 51.3533 + 28 -154.2308131525 0.371E-03 0.5786949453 0.0298700181 58.8968 + 30 -154.2308202940 0.387E-03 0.5786555900 0.0298704154 60.3943 + 34 -154.2306604802 0.374E-03 0.5774858537 0.0298596459 62.7052 + 35 -154.2307082681 0.366E-03 0.5776322042 0.0298727766 68.7230 + 40 -154.2308904583 0.303E-03 0.5786008426 0.0299117519 70.2793 + 41 -154.2309006941 0.296E-03 0.5786642362 0.0299123465 72.7083 + 42 -154.2309382200 0.291E-03 0.5788024994 0.0299224247 73.7663 + 43 -154.2309780337 0.287E-03 0.5790707062 0.0299284484 75.0065 + 45 -154.2310134692 0.277E-03 0.5792683654 0.0299338396 76.7447 + 47 -154.2309411692 0.274E-03 0.5788159386 0.0299221457 79.6773 + 48 -154.2309851537 0.270E-03 0.5791808680 0.0299277593 83.5151 + 52 -154.2310528721 0.256E-03 0.5799211306 0.0299271972 86.2032 + 54 -154.2310421871 0.248E-03 0.5797983452 0.0299278342 88.0263 + 56 -154.2310099161 0.241E-03 0.5796458129 0.0299209623 94.6323 + 62 -154.2310179478 0.251E-03 0.5797185922 0.0299232926 99.9727 +========== ================= =========== =============== =============== ================= + n_d = 86773 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.855095 GB ] [ VIRT MEM : 10.068798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.149795 s ] [ CPU TIME: 16051.152087 s ] <<<<< .. + +* Number of generators 86685 + +.. >>>>> [ RES MEM : 4.855095 GB ] [ VIRT MEM : 10.068798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.150289 s ] [ CPU TIME: 16051.186683 s ] <<<<< .. + +* Number of selectors 86685 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7879036264198536 + +Summary at N_det = 86773 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10710862 +# PT2 -0.12395961 0.00021899 +# rPT2 -0.12035721 0.00021263 +# +# E+PT2 -154.23106823 0.00021899 +# E+rPT2 -154.22746583 0.00021263 +# ============ ============================= + + N_det = 86773 + N_states = 1 + N_sop = 17160 + + * State 1 + < S^2 > = 5.696126193546406E-012 + E = -154.107108622311 + Variance = 0.580089834107002 + PT norm = 0.173005471100260 + PT2 = -0.123959609411487 + rPT2 = -0.120357210615102 + E+PT2 = -154.231068231722 +/- 2.189908459054854E-004 + E+rPT2 = -154.227465832926 +/- 2.126267377620784E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.836362282000 + Vee = 148.385446933335 + Vecp = 0.000000000000000E+000 + T = 153.820336919402 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1700 -154.25080676 + -0.2258 -154.25191900 + -0.2794 -154.25125436 + -0.3257 -154.25099691 + -0.3620 -154.25078776 + -0.3903 -154.25039916 + -0.4107 -154.25030436 + =========== =================== + +* Number of unique beta determinants 28593 +* Number of unique alpha determinants 28593 + +.. >>>>> [ RES MEM : 4.860096 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.274724 s ] [ CPU TIME: 16275.040403 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 173551 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3147566542029381 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1071091300 0.000000 0.107E-01 + 2 -154.1428098972 0.000001 0.273E-03 + 3 -154.1431263109 0.000000 0.492E-04 + 4 -154.1431637694 0.000000 0.867E-06 + 5 -154.1431654487 0.000000 0.362E-07 + 6 -154.1431655149 0.000000 0.157E-08 + 7 -154.1431655181 0.000000 0.677E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.999020 GB ] [ VIRT MEM : 10.257725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.494430 s ] [ CPU TIME: 17721.783060 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.936977 GB ] [ VIRT MEM : 10.141018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.502497 s ] [ CPU TIME: 17722.364031 s ] <<<<< .. + +* Energy of state 1 -154.1431655180866 +* S^2 of state 1 0.2830069176480470E-10 +* Saved determinants 173551 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.862774 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.636708 s ] [ CPU TIME: 17781.740353 s ] <<<<< .. + +* Number of generators 173065 + +.. >>>>> [ RES MEM : 4.862774 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.637421 s ] [ CPU TIME: 17781.792206 s ] <<<<< .. + +* Number of selectors 173065 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.1431655180866 + +.. >>>>> [ RES MEM : 4.877838 GB ] [ VIRT MEM : 10.078896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.702359 s ] [ CPU TIME: 17786.455235 s ] <<<<< .. + +* Number of generators 173065 + +.. >>>>> [ RES MEM : 4.877838 GB ] [ VIRT MEM : 10.078896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.703029 s ] [ CPU TIME: 17786.504368 s ] <<<<< .. + +* Number of selectors 173065 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 257180 +* Number of fragmented tasks 22303 +* Number of threads for PT2 72 +* Memory (Gb) 1.889071921072900 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2362732841 0.396E-03 0.4818482546 0.0198354453 25.9526 + 4 -154.2360783793 0.579E-03 0.4812674341 0.0197738144 36.9478 + 6 -154.2358716841 0.367E-03 0.4782580359 0.0198379895 40.0322 + 8 -154.2356756431 0.599E-03 0.4760521531 0.0198455894 42.9066 + 9 -154.2359151745 0.581E-03 0.4778088720 0.0198734604 50.1447 + 11 -154.2358238786 0.587E-03 0.4775355293 0.0198448568 51.5161 + 13 -154.2356941825 0.548E-03 0.4768423159 0.0198121108 55.8899 + 14 -154.2356705642 0.507E-03 0.4766342586 0.0198092338 60.7886 + 17 -154.2357061901 0.513E-03 0.4775154616 0.0197934528 64.4823 + 18 -154.2357988199 0.470E-03 0.4777300986 0.0198275366 68.0750 + 19 -154.2356979254 0.456E-03 0.4766321019 0.0198248937 77.3071 + 23 -154.2357454646 0.421E-03 0.4771587677 0.0198293432 79.7676 + 24 -154.2355886979 0.433E-03 0.4760323201 0.0198052193 82.0517 + 26 -154.2357516067 0.423E-03 0.4767705964 0.0198410157 84.9346 + 27 -154.2357845526 0.408E-03 0.4769657440 0.0198483168 90.7981 + 29 -154.2358032931 0.383E-03 0.4775219634 0.0198391079 95.6516 + 32 -154.2359773619 0.366E-03 0.4790178683 0.0198555890 101.1786 + 33 -154.2359541841 0.356E-03 0.4789740128 0.0198443203 102.2118 + 34 -154.2357799164 0.372E-03 0.4782596190 0.0198036035 108.5123 + 35 -154.2357497986 0.363E-03 0.4781910065 0.0197950154 113.8532 + 40 -154.2357197813 0.298E-03 0.4779760806 0.0197867604 116.1755 + 41 -154.2357438521 0.292E-03 0.4780573912 0.0197931940 123.0626 + 42 -154.2358186108 0.294E-03 0.4783965259 0.0198097796 127.0862 + 47 -154.2360034523 0.259E-03 0.4791550322 0.0198596813 134.5664 + 49 -154.2360519929 0.259E-03 0.4794172831 0.0198708141 136.5736 + 50 -154.2360439251 0.254E-03 0.4793143038 0.0198719799 140.9295 + 51 -154.2360983534 0.254E-03 0.4795887589 0.0198823753 143.5946 + 53 -154.2360953334 0.249E-03 0.4797914511 0.0198738446 145.6196 + 55 -154.2360903898 0.240E-03 0.4798316155 0.0198695586 147.2097 + 58 -154.2360681521 0.217E-03 0.4798041243 0.0198599612 153.1054 + 61 -154.2360590120 0.208E-03 0.4798080799 0.0198573826 155.4576 + 62 -154.2360648008 0.204E-03 0.4799207093 0.0198554188 156.6688 + 63 -154.2360707896 0.201E-03 0.4800478707 0.0198533409 161.6976 + 68 -154.2360907578 0.183E-03 0.4800386387 0.0198611755 165.0060 + 70 -154.2361050813 0.178E-03 0.4799740856 0.0198685466 166.8755 + 71 -154.2360782730 0.177E-03 0.4797059300 0.0198668095 170.9994 + 73 -154.2360819654 0.173E-03 0.4797986963 0.0198644790 172.9377 + 76 -154.2361440532 0.181E-03 0.4802813127 0.0198726069 175.8858 + 78 -154.2360661353 0.185E-03 0.4797547151 0.0198607646 181.4745 +========== ================= =========== =============== =============== ================= + n_d = 173551 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.763344 GB ] [ VIRT MEM : 10.732567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.941934 s ] [ CPU TIME: 30792.147719 s ] <<<<< .. + +* Number of generators 173065 + +.. >>>>> [ RES MEM : 5.763344 GB ] [ VIRT MEM : 10.732567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.943300 s ] [ CPU TIME: 30792.244515 s ] <<<<< .. + +* Number of selectors 173065 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8413747709103028 + +Summary at N_det = 173551 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14316552 +# PT2 -0.09290062 0.00018518 +# rPT2 -0.09109147 0.00018158 +# +# E+PT2 -154.23606614 0.00018518 +# E+rPT2 -154.23425699 0.00018158 +# ============ ============================= + + N_det = 173551 + N_states = 1 + N_sop = 33286 + + * State 1 + < S^2 > = 2.830069176480470E-011 + E = -154.143165518087 + Variance = 0.479754715086474 + PT norm = 0.140928225119037 + PT2 = -9.290061718766271E-002 + rPT2 = -9.109147092337913E-002 + E+PT2 = -154.236066135274 +/- 1.851833356163889E-004 + E+rPT2 = -154.234256989010 +/- 1.815770760458933E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.865207697508 + Vee = 148.352108592851 + Vecp = 0.000000000000000E+000 + T = 153.846463779618 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1204 -154.25539489 + -0.1700 -154.25278704 + -0.2258 -154.25275462 + -0.2794 -154.25211632 + -0.3257 -154.25179320 + -0.3620 -154.25154991 + -0.3903 -154.25120703 + =========== =================== + +* Number of unique beta determinants 57096 +* Number of unique alpha determinants 57096 + +.. >>>>> [ RES MEM : 5.837391 GB ] [ VIRT MEM : 10.803509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.725391 s ] [ CPU TIME: 31278.836271 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 347106 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6291281618177891 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1431655595 0.000000 0.329E-02 + 2 -154.1541978601 0.000000 0.197E-03 + 3 -154.1544286342 0.000000 0.252E-04 + 4 -154.1544704006 0.000000 0.854E-05 + 5 -154.1544796196 0.000000 0.199E-06 + 6 -154.1544800777 0.000000 0.142E-07 + 7 -154.1544801081 0.000000 0.883E-09 + 8 -154.1544801100 0.000000 0.587E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.129513 GB ] [ VIRT MEM : 11.253773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.851078 s ] [ CPU TIME: 34903.376291 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.834755 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.909787 s ] [ CPU TIME: 34907.593495 s ] <<<<< .. + +* Energy of state 1 -154.1544801099860 +* S^2 of state 1 0.1294514877617970E-09 +* Saved determinants 347106 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.837204 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.555696 s ] [ CPU TIME: 35020.488393 s ] <<<<< .. + +* Number of generators 343266 + +.. >>>>> [ RES MEM : 5.837204 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.556787 s ] [ CPU TIME: 35020.566309 s ] <<<<< .. + +* Number of selectors 343266 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* PT2 Energy denominator -154.1544801099860 + +.. >>>>> [ RES MEM : 5.883526 GB ] [ VIRT MEM : 10.912212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.762688 s ] [ CPU TIME: 35035.147771 s ] <<<<< .. + +* Number of generators 343266 + +.. >>>>> [ RES MEM : 5.883526 GB ] [ VIRT MEM : 10.912212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.764762 s ] [ CPU TIME: 35035.295331 s ] <<<<< .. + +* Number of selectors 343266 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 +* Number of tasks 479480 +* Number of fragmented tasks 24491 +* Number of threads for PT2 72 +* Memory (Gb) 3.769280641600490 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2380035678 0.144E-02 0.4559226228 0.0166524128 52.2974 + 4 -154.2388023974 0.134E-02 0.4561482697 0.0169601352 71.3233 + 9 -154.2389449874 0.788E-03 0.4544137039 0.0170802073 83.0864 + 12 -154.2386688060 0.677E-03 0.4530465227 0.0170172076 93.1593 + 13 -154.2383801838 0.688E-03 0.4510633846 0.0169655204 98.5262 + 15 -154.2385277307 0.621E-03 0.4517451219 0.0169903994 100.1649 + 16 -154.2386313089 0.551E-03 0.4520103648 0.0170273896 102.5163 + 18 -154.2388931371 0.523E-03 0.4540075703 0.0170583507 110.0780 + 19 -154.2387166874 0.526E-03 0.4530144332 0.0170270571 127.4903 + 25 -154.2390271112 0.450E-03 0.4557005385 0.0170601725 132.8753 + 27 -154.2389560033 0.424E-03 0.4554586828 0.0170389448 138.0583 + 28 -154.2389912118 0.410E-03 0.4552720173 0.0170592389 146.0093 + 29 -154.2389058119 0.404E-03 0.4546351166 0.0170458125 152.7181 + 32 -154.2386810794 0.359E-03 0.4532344456 0.0170036791 162.8627 + 33 -154.2386799897 0.348E-03 0.4529500791 0.0170106029 167.4974 + 35 -154.2388146954 0.342E-03 0.4538640521 0.0170308745 175.3685 + 37 -154.2388005572 0.326E-03 0.4535636791 0.0170368998 180.7873 + 39 -154.2387860995 0.312E-03 0.4535576019 0.0170300528 182.7903 + 41 -154.2387337602 0.319E-03 0.4531804316 0.0170217847 201.6283 + 45 -154.2388044959 0.285E-03 0.4531714410 0.0170551264 214.3263 + 50 -154.2387151720 0.241E-03 0.4521102273 0.0170547110 215.9233 + 51 -154.2387253428 0.237E-03 0.4521812221 0.0170554114 233.3823 + 62 -154.2388068428 0.211E-03 0.4531605048 0.0170582219 244.3371 + 63 -154.2388193011 0.208E-03 0.4531085434 0.0170640212 249.0553 + 68 -154.2386297097 0.204E-03 0.4517398554 0.0170379178 250.1584 + 70 -154.2386252580 0.202E-03 0.4515008274 0.0170444458 255.4413 + 71 -154.2386835129 0.207E-03 0.4518558965 0.0170534761 264.5358 + 75 -154.2387086792 0.207E-03 0.4519129696 0.0170635633 267.0623 + 76 -154.2386814249 0.206E-03 0.4518349378 0.0170559236 271.5689 + 77 -154.2387039922 0.205E-03 0.4518633774 0.0170634040 273.3963 + 79 -154.2386759648 0.202E-03 0.4518224629 0.0170555353 276.9653 + 80 -154.2386612106 0.200E-03 0.4517147275 0.0170523291 280.3161 + 84 -154.2387373866 0.196E-03 0.4521213855 0.0170672811 290.0623 + 86 -154.2387681287 0.192E-03 0.4523724247 0.0170691978 293.3913 + 87 -154.2387577127 0.191E-03 0.4523762031 0.0170654800 299.6539 + 91 -154.2387519437 0.191E-03 0.4523742428 0.0170632715 309.2333 + 94 -154.2387306108 0.185E-03 0.4521808487 0.0170621815 310.5063 + 96 -154.2387950684 0.188E-03 0.4527066460 0.0170705980 316.4209 + 98 -154.2387621311 0.178E-03 0.4524398967 0.0170674253 319.7385 + 101 -154.2387707089 0.173E-03 0.4523969804 0.0170719159 320.7693 + 104 -154.2387327528 0.173E-03 0.4521300952 0.0170655524 325.5243 + 105 -154.2387445517 0.172E-03 0.4522645601 0.0170660388 334.5412 + 110 -154.2387145977 0.176E-03 0.4522925832 0.0170538480 339.0244 + 113 -154.2386707848 0.174E-03 0.4519348825 0.0170486815 353.8519 + 121 -154.2386211042 0.171E-03 0.4517504783 0.0170393850 356.8153 + 123 -154.2386473243 0.170E-03 0.4518733833 0.0170445606 381.3178 + 134 -154.2386592551 0.159E-03 0.4519347908 0.0170470689 384.6893 + 135 -154.2386724049 0.158E-03 0.4520210113 0.0170493673 386.4852 + 137 -154.2386555449 0.157E-03 0.4519155605 0.0170461063 399.5241 + 145 -154.2387216953 0.151E-03 0.4520678374 0.0170642241 401.2650 + 146 -154.2387289592 0.150E-03 0.4521244792 0.0170646842 406.3572 + 148 -154.2387182662 0.148E-03 0.4520722556 0.0170618766 408.6712 +========== ================= =========== =============== =============== ================= + n_d = 347106 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.972351 GB ] [ VIRT MEM : 10.600494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.060891 s ] [ CPU TIME: 64335.094629 s ] <<<<< .. + +* Number of generators 343266 + +.. >>>>> [ RES MEM : 5.972351 GB ] [ VIRT MEM : 10.600494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 919.062042 s ] [ CPU TIME: 64335.175420 s ] <<<<< .. + +* Number of selectors 343266 +* Number of comb teeth 100 +* pt2_n_tasks_max 35 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8565438964430628 + +Summary at N_det = 347106 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15448011 +# PT2 -0.08422940 0.00014606 +# rPT2 -0.08281657 0.00014361 +# +# E+PT2 -154.23870951 0.00014606 +# E+rPT2 -154.23729668 0.00014361 +# ============ ============================= + + N_det = 347106 + N_states = 1 + N_sop = 55525 + + * State 1 + < S^2 > = 1.294514877617970E-010 + E = -154.154480109986 + Variance = 0.452045254033086 + PT norm = 0.130612708880814 + PT2 = -8.422939840678148E-002 + rPT2 = -8.281657417573771E-002 + E+PT2 = -154.238709508393 +/- 1.460594891059651E-004 + E+rPT2 = -154.237296684162 +/- 1.436095560744338E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.858642486378 + Vee = 148.328071790983 + Vecp = 0.000000000000000E+000 + T = 153.852620778457 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0911 -154.26771847 + -0.1204 -154.25792334 + -0.1700 -154.25453340 + -0.2258 -154.25394742 + -0.2794 -154.25319277 + -0.3257 -154.25277997 + -0.3620 -154.25248461 + =========== =================== + +* Number of unique beta determinants 105578 +* Number of unique alpha determinants 105578 + +.. >>>>> [ RES MEM : 6.202152 GB ] [ VIRT MEM : 10.854961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 932.231901 s ] [ CPU TIME: 65274.247507 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 694278 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.232772182673216 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1544801101 0.000000 0.111E-02 + 2 -154.1583571918 0.000000 0.184E-03 + 3 -154.1585286756 0.000000 0.408E-04 + 4 -154.1585974761 0.000000 0.138E-04 + 5 -154.1586193213 0.000000 0.849E-06 + 6 -154.1586215928 0.000000 0.130E-06 + 7 -154.1586218245 0.000000 0.972E-08 + 8 -154.1586218450 0.000000 0.829E-09 + 9 -154.1586218467 0.000000 0.786E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.811504 GB ] [ VIRT MEM : 11.618900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1045.483864 s ] [ CPU TIME: 73163.121791 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.190845 GB ] [ VIRT MEM : 10.842522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1045.571912 s ] [ CPU TIME: 73167.632328 s ] <<<<< .. + +* Energy of state 1 -154.1586218467212 +* S^2 of state 1 0.4388699063676957E-09 +* Saved determinants 694278 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.160530 GB ] [ VIRT MEM : 10.809898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1053.725782 s ] [ CPU TIME: 73304.126220 s ] <<<<< .. + +* Number of generators 680392 + +.. >>>>> [ RES MEM : 6.160530 GB ] [ VIRT MEM : 10.809898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1053.727666 s ] [ CPU TIME: 73304.259980 s ] <<<<< .. + +* Number of selectors 680392 +* Number of comb teeth 100 +* pt2_n_tasks_max 69 +* PT2 Energy denominator -154.1586218467212 + +.. >>>>> [ RES MEM : 6.246273 GB ] [ VIRT MEM : 10.895386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.149790 s ] [ CPU TIME: 73334.156625 s ] <<<<< .. + +* Number of generators 680392 + +.. >>>>> [ RES MEM : 6.246273 GB ] [ VIRT MEM : 10.895386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.151611 s ] [ CPU TIME: 73334.286110 s ] <<<<< .. + +* Number of selectors 680392 +* Number of comb teeth 100 +* pt2_n_tasks_max 69 +* Number of tasks 939055 +* Number of fragmented tasks 25510 +* Number of threads for PT2 72 +* Memory (Gb) 7.530279166400432 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2405217676 0.942E-03 0.4475569692 0.0162194571 98.0779 + 5 -154.2400942186 0.542E-03 0.4439750734 0.0161807297 112.1524 + 6 -154.2395362742 0.732E-03 0.4405031172 0.0160877377 121.9071 + 7 -154.2400806636 0.836E-03 0.4431682480 0.0161980354 127.5993 + 9 -154.2394378048 0.840E-03 0.4392490942 0.0160777051 138.2131 + 11 -154.2393794113 0.688E-03 0.4380641274 0.0160848115 163.3371 + 14 -154.2396458616 0.551E-03 0.4400513051 0.0161176531 165.4846 + 15 -154.2397288779 0.520E-03 0.4412373471 0.0161130034 174.3954 + 17 -154.2397906026 0.471E-03 0.4412954100 0.0161322626 185.4971 + 18 -154.2398199989 0.445E-03 0.4415921258 0.0161344286 187.0455 + 19 -154.2397910286 0.421E-03 0.4415153925 0.0161259547 196.7901 + 20 -154.2397809743 0.399E-03 0.4417379116 0.0161148457 199.3881 + 22 -154.2397191298 0.386E-03 0.4417612656 0.0160886859 204.5124 + 23 -154.2397202865 0.368E-03 0.4417266749 0.0160884031 215.9772 + 24 -154.2396660647 0.357E-03 0.4411984458 0.0160880080 227.0652 + 26 -154.2394428785 0.366E-03 0.4395783296 0.0160572070 229.6111 + 27 -154.2395441754 0.327E-03 0.4401513562 0.0160797757 248.4629 + 29 -154.2395782295 0.305E-03 0.4398575858 0.0161071157 254.0041 + 30 -154.2397069990 0.321E-03 0.4403259950 0.0161436342 277.5791 + 34 -154.2396381924 0.275E-03 0.4396511231 0.0161424225 285.6991 + 35 -154.2396425149 0.267E-03 0.4395578925 0.0161486452 296.0811 + 39 -154.2396633097 0.248E-03 0.4402144108 0.0161333663 301.2071 + 40 -154.2397167613 0.248E-03 0.4407552313 0.0161344362 312.5421 + 41 -154.2397324192 0.242E-03 0.4407226015 0.0161421020 320.9532 + 42 -154.2396848990 0.241E-03 0.4405632747 0.0161302257 330.6761 + 43 -154.2397703949 0.250E-03 0.4408792147 0.0161535858 332.5591 + 44 -154.2398520188 0.258E-03 0.4417289047 0.0161567753 338.8511 + 46 -154.2399324591 0.309E-03 0.4419214775 0.0161850879 340.8051 + 47 -154.2399251071 0.303E-03 0.4419968061 0.0161803761 342.1571 + 48 -154.2399976708 0.305E-03 0.4424446120 0.0161947313 351.7401 + 49 -154.2400227294 0.323E-03 0.4425951013 0.0162003638 361.6151 + 51 -154.2400732525 0.314E-03 0.4428021221 0.0162123886 367.0085 + 53 -154.2400740920 0.302E-03 0.4427207683 0.0162149159 373.4071 + 54 -154.2400856277 0.297E-03 0.4427062050 0.0162204709 383.6937 + 58 -154.2401015486 0.282E-03 0.4428233798 0.0162224332 391.9101 + 60 -154.2402141081 0.268E-03 0.4433771476 0.0162446329 410.4471 + 68 -154.2401519318 0.259E-03 0.4429904558 0.0162352342 414.7391 + 69 -154.2401782570 0.256E-03 0.4433097108 0.0162340291 425.4761 + 70 -154.2402100230 0.254E-03 0.4434393054 0.0162401465 428.7509 + 71 -154.2401913217 0.252E-03 0.4432884786 0.0162374341 438.5891 + 74 -154.2403018612 0.259E-03 0.4439949066 0.0162554143 446.2641 + 75 -154.2402985013 0.255E-03 0.4438352017 0.0162593904 451.0902 + 79 -154.2403303998 0.242E-03 0.4438265689 0.0162728247 461.7261 + 80 -154.2403417522 0.239E-03 0.4438412716 0.0162760909 464.5383 + 81 -154.2403133648 0.238E-03 0.4436954175 0.0162699526 467.6271 + 82 -154.2403164736 0.235E-03 0.4437571337 0.0162685355 470.8511 + 84 -154.2403118305 0.233E-03 0.4437387765 0.0162675700 482.0361 + 86 -154.2402848052 0.208E-03 0.4436593031 0.0162596888 487.4351 + 87 -154.2402878794 0.205E-03 0.4436177808 0.0162616388 496.8431 + 90 -154.2402500300 0.205E-03 0.4434510824 0.0162534718 498.2301 + 91 -154.2402360469 0.203E-03 0.4433520830 0.0162520778 518.4146 + 97 -154.2402459953 0.188E-03 0.4430853693 0.0162640206 539.7948 + 105 -154.2402767438 0.198E-03 0.4431386398 0.0162738502 566.9661 + 114 -154.2402917558 0.181E-03 0.4430963247 0.0162840388 571.6851 + 115 -154.2402761017 0.180E-03 0.4429954536 0.0162808842 574.9511 + 118 -154.2402870007 0.176E-03 0.4430890937 0.0162824377 590.1771 + 123 -154.2402664542 0.174E-03 0.4428511923 0.0162819423 613.3281 + 131 -154.2402084263 0.165E-03 0.4425915515 0.0162696593 616.5451 + 132 -154.2402207127 0.164E-03 0.4426749037 0.0162717184 618.0251 + 133 -154.2402178602 0.163E-03 0.4426156854 0.0162728208 621.7352 + 134 -154.2401969732 0.163E-03 0.4425107805 0.0162685339 624.7991 + 137 -154.2401942813 0.160E-03 0.4424077058 0.0162699949 638.9159 + 142 -154.2402862823 0.152E-03 0.4430863590 0.0162817561 650.3462 + 145 -154.2402911060 0.149E-03 0.4431411640 0.0162818108 654.0950 + 146 -154.2403080935 0.149E-03 0.4432161258 0.0162858879 657.5775 + 149 -154.2403119580 0.148E-03 0.4432355037 0.0162868141 663.1329 + 150 -154.2403199375 0.147E-03 0.4432332918 0.0162894296 664.8713 +========== ================= =========== =============== =============== ================= + n_d = 694278 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.791939 GB ] [ VIRT MEM : 10.988770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1722.141650 s ] [ CPU TIME: 120954.852638 s ] <<<<< .. + +* Number of generators 680392 + +.. >>>>> [ RES MEM : 6.791939 GB ] [ VIRT MEM : 10.988770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1722.143455 s ] [ CPU TIME: 120954.982783 s ] <<<<< .. + +* Number of selectors 680392 +* Number of comb teeth 100 +* pt2_n_tasks_max 69 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8611618159455811 + +Summary at N_det = 694278 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15862185 +# PT2 -0.08169809 0.00014745 +# rPT2 -0.08038861 0.00014509 +# +# E+PT2 -154.24031994 0.00014745 +# E+rPT2 -154.23901045 0.00014509 +# ============ ============================= + + N_det = 694278 + N_states = 1 + N_sop = 83517 + + * State 1 + < S^2 > = 4.388699063676957E-010 + E = -154.158621846721 + Variance = 0.443233291792808 + PT norm = 0.127630049771208 + PT2 = -8.169809075499987E-002 + rPT2 = -8.038860621307989E-002 + E+PT2 = -154.240319937476 +/- 1.474488432336542E-004 + E+rPT2 = -154.239010452934 +/- 1.450854834641159E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.856643694115 + Vee = 148.316784208119 + Vecp = 0.000000000000000E+000 + T = 153.857767832323 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0828 -154.29575234 + -0.0911 -154.27283462 + -0.1204 -154.26015085 + -0.1700 -154.25603981 + -0.2258 -154.25508424 + -0.2794 -154.25421668 + -0.3257 -154.25372976 + =========== =================== + +* Number of unique beta determinants 189789 +* Number of unique alpha determinants 189789 + +.. >>>>> [ RES MEM : 7.180077 GB ] [ VIRT MEM : 11.609241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1752.151710 s ] [ CPU TIME: 123070.720308 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1388561 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.402304984629154 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1586218487 0.000000 0.872E-03 + 2 -154.1618835396 0.000000 0.182E-03 + 3 -154.1620581574 0.000000 0.463E-04 + 4 -154.1621518444 0.000000 0.215E-04 + 5 -154.1621915780 0.000000 0.237E-05 + 6 -154.1621983696 0.000000 0.515E-06 + 7 -154.1621991833 0.000000 0.303E-07 + 8 -154.1621992530 0.000000 0.279E-08 + 9 -154.1621992587 0.000000 0.169E-09 + 10 -154.1621992591 0.000000 0.116E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.615818 GB ] [ VIRT MEM : 12.268333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2038.098937 s ] [ CPU TIME: 143016.149680 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.312416 GB ] [ VIRT MEM : 10.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2038.275318 s ] [ CPU TIME: 143022.902568 s ] <<<<< .. + +* Energy of state 1 -154.1621992590709 +* S^2 of state 1 0.1462699444191883E-11 +* Saved determinants 1388561 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.326546 GB ] [ VIRT MEM : 10.740089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2054.528718 s ] [ CPU TIME: 143261.464641 s ] <<<<< .. + +* Number of generators 1354798 + +.. >>>>> [ RES MEM : 6.326546 GB ] [ VIRT MEM : 10.740089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2054.532017 s ] [ CPU TIME: 143261.698629 s ] <<<<< .. + +* Number of selectors 1354798 +* Number of comb teeth 100 +* pt2_n_tasks_max 136 +* PT2 Energy denominator -154.1621992590709 + +.. >>>>> [ RES MEM : 6.493191 GB ] [ VIRT MEM : 10.900856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2055.403754 s ] [ CPU TIME: 143321.455763 s ] <<<<< .. + +* Number of generators 1354798 + +.. >>>>> [ RES MEM : 6.493191 GB ] [ VIRT MEM : 10.900856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2055.407006 s ] [ CPU TIME: 143321.686640 s ] <<<<< .. + +* Number of selectors 1354798 +* Number of comb teeth 100 +* pt2_n_tasks_max 136 +* Number of tasks 1791723 +* Number of fragmented tasks 26705 +* Number of threads for PT2 72 +* Memory (Gb) 15.05158460684121 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2403860211 0.444E-03 0.4292799911 0.0153782397 250.3180 + 9 -154.2419906599 0.597E-03 0.4388143758 0.0156503008 276.7193 + 11 -154.2418107899 0.531E-03 0.4380194068 0.0156010565 279.6813 + 12 -154.2416177854 0.522E-03 0.4364254128 0.0155827201 299.0183 + 13 -154.2415216892 0.489E-03 0.4354815659 0.0155787941 311.7794 + 14 -154.2413238508 0.523E-03 0.4333172252 0.0155849962 321.4293 + 15 -154.2415680505 0.546E-03 0.4344595022 0.0156427929 368.1244 + 19 -154.2416494471 0.462E-03 0.4352316672 0.0156496279 385.0088 + 20 -154.2416960174 0.481E-03 0.4355921772 0.0156580975 407.8423 + 22 -154.2417240691 0.441E-03 0.4356973551 0.0156651408 408.9864 + 24 -154.2418872594 0.423E-03 0.4373657570 0.0156669051 416.3023 + 25 -154.2419217846 0.407E-03 0.4373124123 0.0156791695 421.9763 + 26 -154.2419735974 0.394E-03 0.4377695707 0.0156830152 434.9959 + 27 -154.2420616424 0.390E-03 0.4385771968 0.0156922290 460.6393 + 28 -154.2422996058 0.376E-03 0.4391777043 0.0157655885 489.0243 + 30 -154.2422329738 0.355E-03 0.4386859793 0.0157570322 511.5553 + 32 -154.2421941746 0.350E-03 0.4387580934 0.0157417198 525.5074 + 33 -154.2422676798 0.347E-03 0.4390551514 0.0157605918 526.8805 + 34 -154.2422385440 0.338E-03 0.4389654573 0.0157499004 552.0063 + 38 -154.2420531735 0.316E-03 0.4377854220 0.0157200346 555.1203 + 39 -154.2420292800 0.308E-03 0.4376589928 0.0157156615 584.2523 + 40 -154.2419393443 0.314E-03 0.4369708533 0.0157043308 588.6134 + 41 -154.2418758434 0.313E-03 0.4363643087 0.0157009948 605.1383 + 42 -154.2419348964 0.311E-03 0.4366674143 0.0157134626 610.4603 + 43 -154.2419506295 0.304E-03 0.4370204964 0.0157078813 634.0093 + 47 -154.2418395917 0.296E-03 0.4364145628 0.0156916050 651.8488 + 48 -154.2418377112 0.290E-03 0.4363657173 0.0156920386 660.3073 + 49 -154.2418603386 0.285E-03 0.4364910860 0.0156965577 668.1753 + 50 -154.2418315027 0.280E-03 0.4362820364 0.0156915406 680.4403 + 51 -154.2419191043 0.289E-03 0.4367737933 0.0157091806 682.7433 + 52 -154.2419073055 0.288E-03 0.4368171999 0.0157033132 686.6585 + 53 -154.2419095531 0.283E-03 0.4368222060 0.0157043358 708.8924 + 56 -154.2420007487 0.283E-03 0.4375514458 0.0157142757 715.5642 + 58 -154.2420943418 0.281E-03 0.4382817661 0.0157229618 727.6573 + 60 -154.2421488930 0.294E-03 0.4384243046 0.0157395998 732.7143 + 61 -154.2421442134 0.289E-03 0.4384152729 0.0157368617 743.6513 + 62 -154.2422149173 0.293E-03 0.4388366488 0.0157499054 754.5821 + 63 -154.2422474934 0.271E-03 0.4387977964 0.0157654610 756.7424 + 68 -154.2422264663 0.257E-03 0.4389777460 0.0157511101 759.0213 + 69 -154.2421937609 0.256E-03 0.4387208565 0.0157470485 769.1123 + 70 -154.2422472251 0.257E-03 0.4389906647 0.0157558576 775.1693 + 71 -154.2422445925 0.253E-03 0.4389131012 0.0157573986 797.2683 + 74 -154.2421811218 0.257E-03 0.4385081149 0.0157475658 824.7826 + 76 -154.2421971631 0.253E-03 0.4386641672 0.0157490615 852.0957 + 80 -154.2422303264 0.244E-03 0.4389786096 0.0157532819 865.1595 + 84 -154.2420867107 0.226E-03 0.4382388089 0.0157252759 888.2903 + 85 -154.2421256807 0.227E-03 0.4386188240 0.0157281013 890.1041 + 86 -154.2421161990 0.225E-03 0.4386140410 0.0157245795 902.8644 + 89 -154.2421112928 0.219E-03 0.4386688491 0.0157202560 910.1823 + 91 -154.2420618400 0.219E-03 0.4382609341 0.0157145689 938.3645 + 94 -154.2421601722 0.218E-03 0.4389528832 0.0157277169 940.8286 + 96 -154.2421564074 0.218E-03 0.4389323663 0.0157267357 950.7454 + 97 -154.2421632320 0.215E-03 0.4389938474 0.0157264863 959.6254 + 100 -154.2421742088 0.211E-03 0.4390339648 0.0157289157 963.1854 + 103 -154.2421165796 0.208E-03 0.4385937268 0.0157218755 988.4094 + 104 -154.2420994611 0.207E-03 0.4384858461 0.0157192171 1010.6814 + 105 -154.2421687091 0.201E-03 0.4388436183 0.0157324118 1013.7913 + 111 -154.2421767095 0.199E-03 0.4387953235 0.0157351037 1020.8123 + 113 -154.2421427030 0.197E-03 0.4385717440 0.0157299013 1032.8073 + 114 -154.2421208238 0.197E-03 0.4383998919 0.0157272556 1051.0613 + 117 -154.2421725730 0.196E-03 0.4387751709 0.0157348663 1061.5593 + 121 -154.2421079711 0.190E-03 0.4383901377 0.0157231893 1063.9026 + 123 -154.2420604247 0.190E-03 0.4380452257 0.0157164168 1081.7413 + 125 -154.2420285845 0.193E-03 0.4378134237 0.0157124729 1103.4034 + 126 -154.2420271735 0.192E-03 0.4378159483 0.0157119042 1125.7903 + 131 -154.2420424796 0.187E-03 0.4379548912 0.0157122595 1138.0687 + 132 -154.2420863695 0.191E-03 0.4382362309 0.0157197678 1148.0913 + 136 -154.2419656847 0.178E-03 0.4376289345 0.0156955640 1163.0383 + 137 -154.2419729600 0.176E-03 0.4377201026 0.0156958429 1172.0646 + 144 -154.2419390006 0.171E-03 0.4373961786 0.0156928910 1204.0304 + 147 -154.2419210667 0.169E-03 0.4374227306 0.0156853001 1220.9453 + 151 -154.2419246534 0.165E-03 0.4374778913 0.0156844807 1234.5743 + 152 -154.2419169205 0.164E-03 0.4374343625 0.0156827508 1238.4953 + 155 -154.2418892478 0.164E-03 0.4372925195 0.0156775359 1275.4863 + 159 -154.2419091865 0.161E-03 0.4373069281 0.0156841528 1285.3193 + 163 -154.2419306333 0.156E-03 0.4375286610 0.0156848754 1293.1323 + 164 -154.2419357876 0.155E-03 0.4375452064 0.0156861641 1298.6856 + 168 -154.2418882644 0.155E-03 0.4372358863 0.0156792846 1311.0355 + 169 -154.2418784736 0.154E-03 0.4371648275 0.0156780487 1314.6097 + 171 -154.2418993087 0.154E-03 0.4373545814 0.0156800305 1335.7431 + 173 -154.2419037748 0.153E-03 0.4373603573 0.0156814034 1344.6185 + 174 -154.2418884008 0.153E-03 0.4372716136 0.0156782840 1353.8194 + 175 -154.2418553233 0.143E-03 0.4370626561 0.0156735054 1356.6617 + 182 -154.2418680005 0.140E-03 0.4371698114 0.0156752809 1385.4123 +========== ================= =========== =============== =============== ================= + n_d = 1388561 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.337894 GB ] [ VIRT MEM : 11.580841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3446.609172 s ] [ CPU TIME: 242344.776581 s ] <<<<< .. + +* Number of generators 1354798 + +.. >>>>> [ RES MEM : 7.337894 GB ] [ VIRT MEM : 11.580841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3446.612418 s ] [ CPU TIME: 242345.010252 s ] <<<<< .. + +* Number of selectors 1354798 +* Number of comb teeth 100 +* pt2_n_tasks_max 136 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8649084720038278 + +Summary at N_det = 1388561 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16219926 +# PT2 -0.07966874 0.00014024 +# rPT2 -0.07843919 0.00013808 +# +# E+PT2 -154.24186800 0.00014024 +# E+rPT2 -154.24063844 0.00013808 +# ============ ============================= + + N_det = 1388561 + N_states = 1 + N_sop = 127321 + + * State 1 + < S^2 > = 1.462699444191883E-012 + E = -154.162199259071 + Variance = 0.437169811381240 + PT norm = 0.125200961859297 + PT2 = -7.966874142788420E-002 + rPT2 = -7.843918517065043E-002 + E+PT2 = -154.241868000499 +/- 1.402403910940813E-004 + E+rPT2 = -154.240638444242 +/- 1.380760108453645E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.855398848120 + Vee = 148.305924013468 + Vecp = 0.000000000000000E+000 + T = 153.863805768628 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0804 -154.30614421 + -0.0828 -154.30028672 + -0.0911 -154.27777137 + -0.1204 -154.26235099 + -0.1700 -154.25748254 + -0.2258 -154.25620229 + -0.2794 -154.25521982 + =========== =================== + +* Number of unique beta determinants 353707 +* Number of unique alpha determinants 353707 + +.. >>>>> [ RES MEM : 7.521225 GB ] [ VIRT MEM : 12.196445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3534.778485 s ] [ CPU TIME: 248547.133851 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2777124 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.728061094880104 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1621992647 0.000000 0.748E-03 + 2 -154.1651384287 0.000000 0.114E-03 + 3 -154.1652455595 0.000000 0.281E-04 + 4 -154.1653114758 0.000000 0.170E-04 + 5 -154.1653504468 0.000000 0.214E-05 + 6 -154.1653573499 0.000000 0.592E-06 + 7 -154.1653582988 0.000000 0.603E-07 + 8 -154.1653584354 0.000000 0.692E-08 + 9 -154.1653584512 0.000000 0.658E-09 + 10 -154.1653584527 0.000000 0.876E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.462776 GB ] [ VIRT MEM : 14.628822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4388.896123 s ] [ CPU TIME: 308226.666009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.855709 GB ] [ VIRT MEM : 11.524319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4389.207975 s ] [ CPU TIME: 308233.670810 s ] <<<<< .. + +* Energy of state 1 -154.1653584526588 +* S^2 of state 1 0.4203863435305243E-09 +* Saved determinants 2777124 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.870739 GB ] [ VIRT MEM : 11.543709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4421.796194 s ] [ CPU TIME: 308667.977456 s ] <<<<< .. + +* Number of generators 2705052 + +.. >>>>> [ RES MEM : 6.870739 GB ] [ VIRT MEM : 11.543709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4421.802344 s ] [ CPU TIME: 308668.419743 s ] <<<<< .. + +* Number of selectors 2705052 +* Number of comb teeth 100 +* pt2_n_tasks_max 271 +* PT2 Energy denominator -154.1653584526588 + +.. >>>>> [ RES MEM : 7.164337 GB ] [ VIRT MEM : 11.839127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4423.781045 s ] [ CPU TIME: 308793.405934 s ] <<<<< .. + +* Number of generators 2705052 + +.. >>>>> [ RES MEM : 7.164337 GB ] [ VIRT MEM : 11.839127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4423.787308 s ] [ CPU TIME: 308793.855806 s ] <<<<< .. + +* Number of selectors 2705052 +* Number of comb teeth 100 +* pt2_n_tasks_max 271 +* Number of tasks 3472737 +* Number of fragmented tasks 27855 +* Number of threads for PT2 72 +* Memory (Gb) 27.62759366646409 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2405686341 0.982E-03 0.4182065873 0.0146043327 347.0898 + 4 -154.2414552375 0.129E-02 0.4220697681 0.0147964286 392.2174 + 5 -154.2421013184 0.119E-02 0.4248874763 0.0149289664 418.9107 + 6 -154.2421199895 0.962E-03 0.4236925058 0.0149947277 443.5407 + 7 -154.2426535270 0.101E-02 0.4276828067 0.0150579157 491.0446 + 8 -154.2423782440 0.918E-03 0.4261477242 0.0150062668 555.2631 + 9 -154.2422125547 0.824E-03 0.4250437931 0.0149777233 558.9968 + 10 -154.2420704300 0.748E-03 0.4244794715 0.0149416542 580.6612 + 11 -154.2422428925 0.698E-03 0.4258654615 0.0149567611 591.7147 + 12 -154.2422987394 0.638E-03 0.4255054836 0.0149964481 685.6890 + 15 -154.2424997380 0.525E-03 0.4260003203 0.0150653498 723.9057 + 17 -154.2422598142 0.477E-03 0.4248117340 0.0150133350 775.5046 + 18 -154.2423124108 0.452E-03 0.4253097719 0.0150132875 795.6477 + 19 -154.2422975719 0.428E-03 0.4252567323 0.0150093849 832.6057 + 20 -154.2422492183 0.399E-03 0.4256511518 0.0149762333 858.6618 + 22 -154.2420475296 0.457E-03 0.4247158477 0.0149280429 879.8898 + 23 -154.2420599324 0.436E-03 0.4250308706 0.0149247767 918.0802 + 24 -154.2421596548 0.430E-03 0.4255142588 0.0149454718 961.9427 + 25 -154.2422243055 0.417E-03 0.4258433268 0.0149575297 975.3147 + 27 -154.2424494215 0.398E-03 0.4271935619 0.0150087875 1015.6808 + 28 -154.2423956320 0.387E-03 0.4264670266 0.0150145234 1071.6027 + 29 -154.2423301974 0.379E-03 0.4258577212 0.0150075513 1074.1817 + 30 -154.2425231957 0.415E-03 0.4268472466 0.0150469132 1119.7094 + 31 -154.2424970539 0.385E-03 0.4267059713 0.0150428219 1147.6864 + 33 -154.2424688095 0.366E-03 0.4268171704 0.0150318961 1200.1067 + 35 -154.2425970352 0.362E-03 0.4275385051 0.0150570295 1262.1494 + 37 -154.2426539594 0.348E-03 0.4278704594 0.0150676154 1270.5418 + 39 -154.2425581508 0.348E-03 0.4271918579 0.0150506777 1286.1438 + 41 -154.2425172697 0.334E-03 0.4269317241 0.0150414034 1336.7210 + 42 -154.2425395429 0.327E-03 0.4273157471 0.0150371726 1370.1687 + 43 -154.2424953121 0.322E-03 0.4268898414 0.0150344608 1421.3942 + 47 -154.2424017687 0.294E-03 0.4258696893 0.0150321661 1456.2227 + 48 -154.2424379849 0.290E-03 0.4261154619 0.0150386613 1493.2968 + 51 -154.2424144808 0.284E-03 0.4258343740 0.0150359611 1516.7957 + 53 -154.2423810600 0.289E-03 0.4253255488 0.0150397559 1564.6908 + 54 -154.2423901001 0.284E-03 0.4252857611 0.0150449380 1591.5833 + 55 -154.2423577181 0.281E-03 0.4250994257 0.0150385558 1617.0452 + 58 -154.2424270096 0.269E-03 0.4254002565 0.0150537362 1644.0396 + 61 -154.2423288741 0.264E-03 0.4246912067 0.0150388433 1653.2907 + 63 -154.2424749906 0.276E-03 0.4255894831 0.0150620685 1682.4957 + 67 -154.2424365595 0.266E-03 0.4255183070 0.0150525043 1722.1731 + 68 -154.2424128038 0.263E-03 0.4253694569 0.0150474343 1728.9677 + 69 -154.2424732245 0.266E-03 0.4258902404 0.0150523183 1753.3018 + 71 -154.2424820838 0.262E-03 0.4258556643 0.0150577272 1788.9957 + 74 -154.2423922952 0.253E-03 0.4252178459 0.0150440453 1835.5310 + 77 -154.2423439388 0.245E-03 0.4248428058 0.0150371543 1840.4710 + 78 -154.2423707032 0.243E-03 0.4249940129 0.0150422612 1938.9777 + 84 -154.2423477262 0.232E-03 0.4249109865 0.0150361590 2011.0777 + 89 -154.2423818313 0.229E-03 0.4252751382 0.0150405623 2021.8837 + 92 -154.2423867798 0.236E-03 0.4253056723 0.0150402825 2086.9047 + 97 -154.2424849710 0.232E-03 0.4259383387 0.0150550653 2122.4508 + 100 -154.2424107647 0.219E-03 0.4254768246 0.0150421425 2186.5137 + 103 -154.2423873417 0.213E-03 0.4252916690 0.0150385406 2224.1158 + 111 -154.2424417639 0.214E-03 0.4256778603 0.0150457126 2262.9340 + 113 -154.2424459083 0.210E-03 0.4257327429 0.0150461811 2296.0497 + 114 -154.2425098070 0.218E-03 0.4261891102 0.0150559524 2301.3627 + 118 -154.2425642716 0.215E-03 0.4265828896 0.0150628610 2352.3966 + 122 -154.2425263195 0.211E-03 0.4262501870 0.0150594059 2373.0532 + 123 -154.2425317518 0.210E-03 0.4263618674 0.0150581851 2383.7818 + 124 -154.2425278177 0.202E-03 0.4263431993 0.0150572566 2390.6657 + 125 -154.2425187253 0.200E-03 0.4263078585 0.0150548802 2405.9508 + 126 -154.2425265271 0.199E-03 0.4263598853 0.0150559584 2446.6020 + 128 -154.2425268466 0.196E-03 0.4263530350 0.0150564742 2469.3642 + 131 -154.2425822205 0.194E-03 0.4267354645 0.0150654180 2483.6086 + 132 -154.2426021557 0.194E-03 0.4268791844 0.0150680235 2537.9833 + 137 -154.2425938349 0.187E-03 0.4268992714 0.0150643763 2578.5267 + 145 -154.2426122303 0.178E-03 0.4269509274 0.0150676486 2627.7706 + 147 -154.2425962213 0.176E-03 0.4269510538 0.0150630953 2652.0353 + 149 -154.2425900177 0.175E-03 0.4269576262 0.0150612273 2658.4242 + 152 -154.2426009687 0.172E-03 0.4270813469 0.0150616573 2668.9139 + 153 -154.2425837290 0.173E-03 0.4270261993 0.0150566873 2702.8649 + 155 -154.2425534027 0.172E-03 0.4268224516 0.0150522658 2716.1937 + 156 -154.2425695763 0.172E-03 0.4269562732 0.0150541063 2777.9397 + 159 -154.2425786117 0.169E-03 0.4270727644 0.0150538930 2803.1326 + 165 -154.2425273318 0.165E-03 0.4266572353 0.0150479922 2849.8730 + 168 -154.2425648978 0.161E-03 0.4268647892 0.0150544848 2853.2887 + 169 -154.2425623625 0.160E-03 0.4268985846 0.0150525104 2881.4737 + 170 -154.2425592803 0.159E-03 0.4268323463 0.0150533729 2903.7418 + 174 -154.2425699901 0.156E-03 0.4268639821 0.0150569034 2935.5420 + 176 -154.2425607630 0.155E-03 0.4267886624 0.0150554398 2961.2577 + 177 -154.2425751280 0.155E-03 0.4268209707 0.0150595072 2966.0529 + 179 -154.2425401128 0.149E-03 0.4265039962 0.0150573741 2970.7777 + 180 -154.2425307835 0.148E-03 0.4264382683 0.0150558635 2981.6117 + 182 -154.2425362443 0.147E-03 0.4264664020 0.0150568789 3003.5397 + 189 -154.2425717214 0.144E-03 0.4266539195 0.0150640547 3022.9144 + 190 -154.2425766745 0.143E-03 0.4266560194 0.0150659571 3024.6658 + 193 -154.2425627230 0.142E-03 0.4265586133 0.0150641861 3058.8338 +========== ================= =========== =============== =============== ================= + n_d = 2777124 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.820683 GB ] [ VIRT MEM : 12.746288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7494.472146 s ] [ CPU TIME: 526761.625849 s ] <<<<< .. + +* Number of generators 2705052 + +.. >>>>> [ RES MEM : 8.820683 GB ] [ VIRT MEM : 12.746288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7494.478320 s ] [ CPU TIME: 526762.069878 s ] <<<<< .. + +* Number of selectors 2705052 +* Number of comb teeth 100 +* pt2_n_tasks_max 271 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8691839759340988 + +Summary at N_det = 2777124 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16535845 +# PT2 -0.07720427 0.00014165 +# rPT2 -0.07605851 0.00013955 +# +# E+PT2 -154.24256272 0.00014165 +# E+rPT2 -154.24141696 0.00013955 +# ============ ============================= + + N_det = 2777124 + N_states = 1 + N_sop = 195641 + + * State 1 + < S^2 > = 4.203863435305243E-010 + E = -154.165358452659 + Variance = 0.426558613258649 + PT norm = 0.122736246140224 + PT2 = -7.720427029193411E-002 + rPT2 = -7.605851073053833E-002 + E+PT2 = -154.242562722951 +/- 1.416538077910874E-004 + E+rPT2 = -154.241416963389 +/- 1.395515768643388E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.853968669957 + Vee = 148.295453847161 + Vecp = 0.000000000000000E+000 + T = 153.869686563186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0784 -154.26628933 + -0.0804 -154.28321742 + -0.0828 -154.28942497 + -0.0911 -154.27848124 + -0.1204 -154.26367994 + -0.1700 -154.25846059 + -0.2258 -154.25699221 + =========== =================== + +* Number of unique beta determinants 650294 +* Number of unique alpha determinants 650294 + +.. >>>>> [ RES MEM : 8.163612 GB ] [ VIRT MEM : 13.240070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7772.732725 s ] [ CPU TIME: 546181.818704 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5554254 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.287264224141836 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1653584536 0.000000 0.669E-03 + 2 -154.1680933023 0.000000 0.673E-04 + 3 -154.1681555891 0.000000 0.146E-04 + 4 -154.1681843620 0.000000 0.596E-05 + 5 -154.1681999563 0.000000 0.145E-05 + 6 -154.1682041741 0.000000 0.566E-06 + 7 -154.1682056997 0.000000 0.106E-06 + 8 -154.1682059381 0.000000 0.154E-07 + 9 -154.1682059733 0.000000 0.209E-08 + 10 -154.1682059786 0.000000 0.242E-09 + 11 -154.1682059791 0.000000 0.203E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.740219 GB ] [ VIRT MEM : 19.546097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10807.902226 s ] [ CPU TIME: 755928.909868 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.112297 GB ] [ VIRT MEM : 13.171570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10808.529743 s ] [ CPU TIME: 755935.833077 s ] <<<<< .. + +* Energy of state 1 -154.1682059791020 +* S^2 of state 1 0.1927628338529988E-11 +* Saved determinants 5554254 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.146873 GB ] [ VIRT MEM : 13.230732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10873.658751 s ] [ CPU TIME: 756744.118294 s ] <<<<< .. + +* Number of generators 5412182 + +.. >>>>> [ RES MEM : 8.146873 GB ] [ VIRT MEM : 13.230732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10873.671203 s ] [ CPU TIME: 756745.000727 s ] <<<<< .. + +* Number of selectors 5412182 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1682059791020 + +.. >>>>> [ RES MEM : 9.094967 GB ] [ VIRT MEM : 14.184849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10878.204276 s ] [ CPU TIME: 756987.651598 s ] <<<<< .. + +* Number of generators 5412182 + +.. >>>>> [ RES MEM : 9.094967 GB ] [ VIRT MEM : 14.184849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10878.216073 s ] [ CPU TIME: 756987.663314 s ] <<<<< .. + +* Number of selectors 5412182 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6429629 +* Number of fragmented tasks 28724 +* Number of threads for PT2 72 +* Memory (Gb) 27.91197849489749 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2439353781 0.173E-02 0.4192353430 0.0146975523 581.8011 + 4 -154.2435303123 0.121E-02 0.4190009810 0.0145523242 703.8682 + 5 -154.2440763045 0.108E-02 0.4235404782 0.0146104382 809.4726 + 6 -154.2443313535 0.909E-03 0.4237495115 0.0147101245 880.1485 + 7 -154.2442798017 0.763E-03 0.4236379667 0.0146987869 971.5341 + 8 -154.2439963836 0.719E-03 0.4229012026 0.0146187943 1078.8520 + 9 -154.2439985287 0.656E-03 0.4237123938 0.0145919956 1236.0261 + 12 -154.2441234889 0.570E-03 0.4230873598 0.0146524875 1297.1924 + 13 -154.2441786941 0.526E-03 0.4239492997 0.0146489343 1380.0461 + 14 -154.2440206782 0.489E-03 0.4239070870 0.0146047889 1473.3623 + 15 -154.2440212579 0.455E-03 0.4233211860 0.0146222289 1551.5981 + 16 -154.2442578642 0.488E-03 0.4249469216 0.0146557281 1566.0443 + 18 -154.2442197338 0.444E-03 0.4247475222 0.0146579431 1676.5243 + 19 -154.2441964686 0.420E-03 0.4246559908 0.0146497061 1725.9953 + 20 -154.2441978398 0.390E-03 0.4247963680 0.0146442922 1847.7233 + 21 -154.2443061989 0.387E-03 0.4253794517 0.0146659577 1859.2896 + 22 -154.2443041865 0.369E-03 0.4257720503 0.0146536141 1906.5942 + 23 -154.2442161852 0.363E-03 0.4255624404 0.0146313683 1961.0191 + 24 -154.2440221790 0.399E-03 0.4240339769 0.0146049540 2034.5402 + 25 -154.2440685415 0.386E-03 0.4238865929 0.0146249283 2052.2796 + 26 -154.2438947275 0.410E-03 0.4228283449 0.0145937166 2073.5971 + 27 -154.2439560005 0.399E-03 0.4232348256 0.0146040041 2141.0893 + 28 -154.2438473594 0.400E-03 0.4224348291 0.0145895975 2192.8684 + 29 -154.2438575766 0.386E-03 0.4223308343 0.0145963724 2278.4241 + 30 -154.2437479391 0.389E-03 0.4215096148 0.0145825643 2401.4113 + 31 -154.2436701882 0.384E-03 0.4210080315 0.0145685837 2423.7242 + 32 -154.2437148881 0.374E-03 0.4212052265 0.0145797883 2519.6586 + 33 -154.2437378120 0.363E-03 0.4214047186 0.0145838997 2560.3361 + 34 -154.2436985395 0.326E-03 0.4210471793 0.0145847171 2571.1301 + 35 -154.2436033911 0.331E-03 0.4207529922 0.0145611186 2626.9553 + 36 -154.2435239323 0.332E-03 0.4202885743 0.0145463365 2661.7651 + 37 -154.2435770932 0.327E-03 0.4202785891 0.0145652734 2693.0421 + 38 -154.2435916655 0.318E-03 0.4203218569 0.0145701950 2721.5832 + 39 -154.2436357485 0.313E-03 0.4207148632 0.0145743179 2742.5831 + 40 -154.2438286041 0.319E-03 0.4216588722 0.0146135546 2823.2744 + 41 -154.2438063977 0.311E-03 0.4215457524 0.0146100323 2874.9252 + 42 -154.2437801066 0.305E-03 0.4216334222 0.0145995854 2924.4119 + 43 -154.2438135456 0.300E-03 0.4217738440 0.0146057351 3021.3030 + 45 -154.2437119486 0.309E-03 0.4210446180 0.0145927493 3083.5869 + 47 -154.2436715778 0.293E-03 0.4208548402 0.0145852011 3151.6783 + 48 -154.2437111767 0.289E-03 0.4210141646 0.0145942336 3156.2569 + 49 -154.2437711755 0.290E-03 0.4212448969 0.0146080891 3228.4186 + 50 -154.2438815314 0.305E-03 0.4219462820 0.0146267538 3243.3031 + 51 -154.2440027401 0.323E-03 0.4225888663 0.0146508124 3320.5292 + 54 -154.2439463444 0.300E-03 0.4221897008 0.0146425051 3371.8875 + 55 -154.2439584891 0.294E-03 0.4222746059 0.0146443693 3394.2701 + 56 -154.2438777222 0.300E-03 0.4216838460 0.0146320317 3465.9289 + 58 -154.2437998065 0.295E-03 0.4209574759 0.0146243962 3505.2491 + 59 -154.2437242949 0.300E-03 0.4205314805 0.0146103694 3515.5475 + 60 -154.2436573067 0.297E-03 0.4201895940 0.0145954141 3540.1071 + 61 -154.2436133725 0.295E-03 0.4199647930 0.0145858267 3610.7732 + 63 -154.2436025789 0.291E-03 0.4199500114 0.0145822834 3671.6842 + 64 -154.2436156638 0.286E-03 0.4199914344 0.0145852160 3701.5102 + 67 -154.2437349811 0.301E-03 0.4205848625 0.0146092779 3706.8382 + 68 -154.2436877169 0.300E-03 0.4202265340 0.0146028055 3759.0472 + 69 -154.2436461277 0.298E-03 0.4199670451 0.0145961265 3780.5502 + 71 -154.2436302379 0.290E-03 0.4199115723 0.0145938548 3814.3994 + 72 -154.2436108358 0.287E-03 0.4197406188 0.0145917381 3829.8062 + 74 -154.2435732056 0.280E-03 0.4194606686 0.0145866808 3912.5871 + 76 -154.2436188624 0.276E-03 0.4197952421 0.0145930351 3984.5432 + 77 -154.2436529821 0.274E-03 0.4200593050 0.0145974891 4016.4950 + 78 -154.2436727582 0.271E-03 0.4201476066 0.0146014363 4029.6901 + 79 -154.2436997542 0.269E-03 0.4203773762 0.0146038386 4042.7011 + 80 -154.2436904452 0.266E-03 0.4204023622 0.0145999324 4127.0181 + 81 -154.2436382524 0.258E-03 0.4201786386 0.0145883277 4173.7285 + 84 -154.2437063459 0.254E-03 0.4203287188 0.0146081905 4222.3597 + 85 -154.2437030441 0.251E-03 0.4203665327 0.0146062242 4235.1691 + 86 -154.2437115426 0.248E-03 0.4203455654 0.0146092707 4252.9172 + 87 -154.2436896044 0.247E-03 0.4202450242 0.0146045650 4342.2090 + 88 -154.2437077768 0.244E-03 0.4204280885 0.0146048303 4355.8542 + 91 -154.2437625142 0.235E-03 0.4206403432 0.0146198559 4396.7566 + 93 -154.2437628137 0.230E-03 0.4206677222 0.0146187249 4437.8952 + 94 -154.2437551756 0.228E-03 0.4205809714 0.0146185767 4465.0241 + 96 -154.2436792884 0.229E-03 0.4199458584 0.0146101481 4483.8103 + 97 -154.2436846258 0.227E-03 0.4200360415 0.0146091148 4571.7581 + 100 -154.2436609785 0.223E-03 0.4199874579 0.0146024346 4580.7608 + 101 -154.2436352637 0.222E-03 0.4198855743 0.0145964110 4602.2725 + 103 -154.2435840539 0.222E-03 0.4196632888 0.0145851977 4662.2443 + 104 -154.2435583124 0.222E-03 0.4195165218 0.0145806520 4728.4223 + 105 -154.2435694859 0.220E-03 0.4195661647 0.0145829634 4736.0551 + 107 -154.2435813787 0.216E-03 0.4196448806 0.0145847452 4755.5511 + 110 -154.2436130060 0.211E-03 0.4198635390 0.0145888963 4774.1381 + 111 -154.2436490305 0.212E-03 0.4200981885 0.0145952409 4863.6011 + 113 -154.2436321309 0.210E-03 0.4199459148 0.0145932597 4876.8431 + 114 -154.2436434654 0.209E-03 0.4199600419 0.0145971343 4961.9183 + 120 -154.2436837590 0.208E-03 0.4200935957 0.0146074167 5007.9410 + 121 -154.2436913122 0.207E-03 0.4201789775 0.0146076298 5019.1071 + 122 -154.2436777297 0.205E-03 0.4200916748 0.0146052511 5029.1515 + 123 -154.2436716704 0.204E-03 0.4200236472 0.0146048495 5102.0722 + 124 -154.2436603476 0.202E-03 0.4199880635 0.0146018251 5136.5692 + 125 -154.2436837666 0.202E-03 0.4201401067 0.0146056637 5224.1191 + 127 -154.2436862333 0.200E-03 0.4201308709 0.0146062223 5254.7512 + 128 -154.2436863221 0.198E-03 0.4200953747 0.0146070263 5292.1142 + 131 -154.2437163174 0.195E-03 0.4202177571 0.0146136614 5306.1385 + 133 -154.2437099570 0.192E-03 0.4203591598 0.0146070959 5342.0153 + 134 -154.2436894887 0.192E-03 0.4202352484 0.0146033530 5359.5032 + 137 -154.2436598820 0.191E-03 0.4200909652 0.0145976462 5407.7997 + 138 -154.2436536126 0.189E-03 0.4200292941 0.0145971138 5445.7762 + 141 -154.2436565033 0.185E-03 0.4199584406 0.0146001269 5484.0181 + 142 -154.2436583715 0.184E-03 0.4199278902 0.0146015358 5525.0711 + 143 -154.2436688219 0.183E-03 0.4200899639 0.0146005500 5544.9601 + 144 -154.2436774764 0.182E-03 0.4201284404 0.0146027441 5613.8401 + 145 -154.2436790188 0.181E-03 0.4201054051 0.0146038027 5637.8761 + 149 -154.2436200861 0.180E-03 0.4197982758 0.0145924754 5678.1160 + 152 -154.2435293896 0.176E-03 0.4192219521 0.0145778638 5721.0454 + 153 -154.2435552306 0.177E-03 0.4194220073 0.0145812875 5772.4471 + 154 -154.2435618747 0.176E-03 0.4195019759 0.0145815365 5835.0497 + 155 -154.2435818766 0.176E-03 0.4196069665 0.0145855944 5858.0967 + 157 -154.2435729799 0.174E-03 0.4195675224 0.0145836364 5917.7262 + 159 -154.2435733333 0.172E-03 0.4195206413 0.0145846576 5926.8689 + 160 -154.2435576358 0.171E-03 0.4194375578 0.0145817038 5970.1811 + 163 -154.2435321417 0.165E-03 0.4194544960 0.0145707804 5983.5299 + 165 -154.2435604866 0.165E-03 0.4195870009 0.0145762794 6040.5073 + 167 -154.2435320154 0.166E-03 0.4193624397 0.0145730319 6075.0391 + 168 -154.2435211349 0.166E-03 0.4192657047 0.0145720368 6089.0645 + 170 -154.2435512311 0.165E-03 0.4194619465 0.0145765877 6115.6068 + 171 -154.2435407645 0.164E-03 0.4193821465 0.0145752345 6122.0003 + 172 -154.2435351967 0.164E-03 0.4192938479 0.0145758228 6216.5172 + 174 -154.2435143999 0.163E-03 0.4191790479 0.0145717318 6238.9241 + 175 -154.2435378788 0.164E-03 0.4193124560 0.0145760469 6268.1082 + 177 -154.2435355018 0.162E-03 0.4193199943 0.0145752691 6272.7599 + 179 -154.2435349024 0.157E-03 0.4193388865 0.0145752287 6337.9768 + 182 -154.2435142963 0.156E-03 0.4192651707 0.0145707482 6344.2741 + 183 -154.2435142100 0.155E-03 0.4192399499 0.0145712930 6366.3251 + 185 -154.2435025022 0.154E-03 0.4191480730 0.0145697904 6377.4274 + 186 -154.2435091191 0.153E-03 0.4191974225 0.0145703578 6417.3570 + 189 -154.2435237664 0.148E-03 0.4193279961 0.0145716260 6436.9893 + 190 -154.2435107016 0.148E-03 0.4192265181 0.0145698904 6477.5758 + 191 -154.2435075932 0.147E-03 0.4192094704 0.0145693130 6480.8816 + 192 -154.2435059113 0.146E-03 0.4192136705 0.0145684598 6491.4701 + 193 -154.2435088503 0.145E-03 0.4192157077 0.0145693594 6492.7741 + 194 -154.2435120036 0.145E-03 0.4192185373 0.0145704076 6569.3991 +========== ================= =========== =============== =============== ================= + n_d = 5554254 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.770279 GB ] [ VIRT MEM : 14.568512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17469.478592 s ] [ CPU TIME: 1225987.094438 s ] <<<<< .. + +* Number of generators 5412182 + +.. >>>>> [ RES MEM : 10.770279 GB ] [ VIRT MEM : 14.568512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17469.490017 s ] [ CPU TIME: 1225987.105781 s ] <<<<< .. + +* Number of selectors 5412182 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8725422272220014 + +Summary at N_det = 5554254 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16820598 +# PT2 -0.07531855 0.00014428 +# rPT2 -0.07423671 0.00014221 +# +# E+PT2 -154.24352453 0.00014428 +# E+rPT2 -154.24244269 0.00014221 +# ============ ============================= + + N_det = 5554254 + N_states = 1 + N_sop = 297004 + + * State 1 + < S^2 > = 1.927628338529988E-012 + E = -154.168205979102 + Variance = 0.419283789828523 + PT norm = 0.120718494072257 + PT2 = -7.531855460979792E-002 + rPT2 = -7.423670644150296E-002 + E+PT2 = -154.243524533712 +/- 1.442831862054152E-004 + E+rPT2 = -154.242442685544 +/- 1.422107552948546E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.857367314220 + Vee = 148.289401139764 + Vecp = 0.000000000000000E+000 + T = 153.876290388402 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0761 -154.28423984 + -0.0784 -154.27384390 + -0.0804 -154.28172961 + -0.0828 -154.28650548 + -0.0911 -154.27919877 + -0.1204 -154.26488869 + -0.1700 -154.25934502 + =========== =================== + +* Number of unique beta determinants 1148249 +* Number of unique alpha determinants 1148249 + +.. >>>>> [ RES MEM : 10.718159 GB ] [ VIRT MEM : 16.546074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18489.527836 s ] [ CPU TIME: 1296924.060922 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11108553 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.12443049997091 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1682059795 0.000000 0.746E-03 + 2 -154.1713410924 0.000000 0.595E-04 + 3 -154.1713913576 0.000000 0.739E-05 + 4 -154.1714044441 0.000000 0.125E-05 + 5 -154.1714078074 0.000000 0.336E-06 + 6 -154.1714088938 0.000000 0.124E-06 + 7 -154.1714092525 0.000000 0.230E-07 + 8 -154.1714093113 0.000000 0.516E-08 + 9 -154.1714093248 0.000000 0.121E-08 + 10 -154.1714093277 0.000000 0.186E-09 + 11 -154.1714093281 0.000000 0.219E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.775410 GB ] [ VIRT MEM : 30.085445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29590.874900 s ] [ CPU TIME: 2067662.875618 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.519470 GB ] [ VIRT MEM : 17.337872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29592.093901 s ] [ CPU TIME: 2067670.133265 s ] <<<<< .. + +* Energy of state 1 -154.1714093281232 +* S^2 of state 1 0.2647661580562198E-10 +* Saved determinants 11108553 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.493862 GB ] [ VIRT MEM : 15.326775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29721.544571 s ] [ CPU TIME: 2069154.603279 s ] <<<<< .. + +* Number of generators 10841785 + +.. >>>>> [ RES MEM : 10.493862 GB ] [ VIRT MEM : 15.326775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29721.568257 s ] [ CPU TIME: 2069156.304156 s ] <<<<< .. + +* Number of selectors 10841785 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1714093281232 + +.. >>>>> [ RES MEM : 11.591236 GB ] [ VIRT MEM : 16.431595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29728.866812 s ] [ CPU TIME: 2069531.689639 s ] <<<<< .. + +* Number of generators 10841785 + +.. >>>>> [ RES MEM : 11.591236 GB ] [ VIRT MEM : 16.431595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29728.889389 s ] [ CPU TIME: 2069531.712106 s ] <<<<< .. + +* Number of selectors 10841785 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11863634 +* Number of fragmented tasks 29293 +* Number of threads for PT2 72 +* Memory (Gb) 27.64520357903093 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2435377628 0.778E-03 0.4041525888 0.0138304858 1040.1411 + 4 -154.2429439579 0.829E-03 0.4016231165 0.0136938759 1212.7679 + 5 -154.2430041671 0.630E-03 0.4016872355 0.0137114112 1292.0037 + 6 -154.2430667327 0.512E-03 0.4014032856 0.0137287844 1476.9670 + 7 -154.2433325096 0.506E-03 0.4037623339 0.0137544000 1595.9931 + 8 -154.2429195807 0.611E-03 0.4004113956 0.0137116243 1754.3200 + 9 -154.2431243391 0.576E-03 0.4011565616 0.0137714783 1981.8891 + 11 -154.2434513236 0.519E-03 0.4033841482 0.0138242726 2031.4211 + 12 -154.2435044629 0.476E-03 0.4032890138 0.0138475417 2285.3261 + 13 -154.2434999083 0.437E-03 0.4032495785 0.0138476895 2336.4064 + 14 -154.2434452492 0.413E-03 0.4026734318 0.0138510824 2487.7092 + 15 -154.2438056276 0.531E-03 0.4056493338 0.0138936556 2645.0711 + 17 -154.2441330229 0.522E-03 0.4075579849 0.0139560534 2712.3679 + 18 -154.2443222953 0.528E-03 0.4087605246 0.0139866666 2836.1162 + 19 -154.2443529405 0.500E-03 0.4087212147 0.0140002063 2959.2680 + 20 -154.2442409089 0.473E-03 0.4083395744 0.0139668377 3084.9041 + 22 -154.2440772280 0.443E-03 0.4073135121 0.0139392042 3217.1711 + 23 -154.2440259254 0.427E-03 0.4070295788 0.0139310380 3309.7292 + 24 -154.2443577940 0.528E-03 0.4095127509 0.0139730906 3381.9441 + 25 -154.2443755188 0.507E-03 0.4094671160 0.0139800768 3463.7551 + 27 -154.2441806609 0.506E-03 0.4084269898 0.0139466549 3636.6327 + 28 -154.2442681256 0.495E-03 0.4089198189 0.0139619029 3777.0890 + 29 -154.2443202163 0.481E-03 0.4091512456 0.0139728021 3873.6970 + 30 -154.2444583409 0.485E-03 0.4098979132 0.0140017995 4065.5600 + 32 -154.2444934258 0.482E-03 0.4101254759 0.0140093403 4220.4451 + 33 -154.2445538646 0.471E-03 0.4103311202 0.0140231345 4262.7301 + 34 -154.2444520820 0.442E-03 0.4094770826 0.0140132659 4410.3350 + 35 -154.2444622959 0.429E-03 0.4096799611 0.0140104707 4452.9015 + 36 -154.2444071976 0.421E-03 0.4093857237 0.0139978362 4575.6104 + 38 -154.2443791349 0.400E-03 0.4092188790 0.0139928072 4661.5471 + 39 -154.2443020807 0.397E-03 0.4086902142 0.0139811238 4750.3541 + 40 -154.2443840241 0.387E-03 0.4092421774 0.0139939274 4769.6062 + 41 -154.2443887565 0.377E-03 0.4094899144 0.0139892097 4881.9025 + 42 -154.2444062709 0.368E-03 0.4097137753 0.0139924229 5049.6053 + 43 -154.2444898652 0.369E-03 0.4101195139 0.0140108681 5192.7151 + 45 -154.2445282114 0.354E-03 0.4102298723 0.0140201414 5255.8322 + 47 -154.2445127382 0.353E-03 0.4098790552 0.0140273559 5410.0031 + 48 -154.2445614145 0.349E-03 0.4100387386 0.0140406010 5433.4701 + 49 -154.2444914239 0.349E-03 0.4096915399 0.0140259530 5509.2361 + 50 -154.2445968642 0.358E-03 0.4103053760 0.0140456001 5579.7780 + 51 -154.2446471352 0.354E-03 0.4106213102 0.0140546623 5667.3716 + 52 -154.2445783909 0.354E-03 0.4102374322 0.0140420726 5712.8852 + 54 -154.2445965020 0.361E-03 0.4102903030 0.0140455052 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0.4111765316 0.0140111463 7953.7090 + 101 -154.2445798003 0.235E-03 0.4111712775 0.0140114322 7997.9395 + 103 -154.2445221500 0.230E-03 0.4109228568 0.0139991919 8079.4945 + 104 -154.2445185262 0.228E-03 0.4108689681 0.0139997249 8157.5404 + 105 -154.2445698426 0.232E-03 0.4111673814 0.0140087959 8269.8464 + 107 -154.2445539264 0.228E-03 0.4111695419 0.0140029614 8275.8057 + 109 -154.2445743029 0.225E-03 0.4113324774 0.0140049361 8290.1815 + 110 -154.2445282053 0.228E-03 0.4110157262 0.0139983539 8361.3821 + 111 -154.2445185607 0.226E-03 0.4109628483 0.0139967386 8424.0299 + 113 -154.2445226355 0.226E-03 0.4108715115 0.0140002369 8568.4832 + 115 -154.2444971752 0.223E-03 0.4107538124 0.0139941910 8571.3770 + 116 -154.2445080761 0.221E-03 0.4108823607 0.0139949821 8588.7813 + 117 -154.2445183409 0.219E-03 0.4110336277 0.0139945380 8599.1024 + 118 -154.2445013584 0.218E-03 0.4109275829 0.0139921314 8653.6994 + 119 -154.2445570010 0.217E-03 0.4112860596 0.0140009675 8665.5330 + 120 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0.0140102976 9501.1375 + 139 -154.2446254513 0.197E-03 0.4118739328 0.0140091781 9555.4661 + 141 -154.2445925089 0.196E-03 0.4116203737 0.0140047075 9630.9600 + 142 -154.2445801540 0.195E-03 0.4115318236 0.0140027360 9685.8721 + 143 -154.2446085343 0.196E-03 0.4116892008 0.0140078409 9688.9186 + 144 -154.2445828094 0.196E-03 0.4115394891 0.0140030689 9703.0212 + 145 -154.2445813879 0.195E-03 0.4116059232 0.0140008920 9756.9017 + 147 -154.2445689289 0.192E-03 0.4114788734 0.0140001484 9859.6543 + 149 -154.2446019008 0.192E-03 0.4116022914 0.0140083861 9948.3341 + 150 -154.2445912824 0.191E-03 0.4115285842 0.0140069133 9988.1051 + 152 -154.2445757847 0.190E-03 0.4114171200 0.0140048090 10080.3081 + 153 -154.2445889473 0.190E-03 0.4115227618 0.0140064534 10138.4593 + 154 -154.2445682047 0.190E-03 0.4114170063 0.0140025812 10180.6870 + 155 -154.2445429181 0.190E-03 0.4112382605 0.0139987403 10243.4972 + 157 -154.2445157906 0.189E-03 0.4110162235 0.0139955565 10301.3740 + 159 -154.2444951201 0.187E-03 0.4108583474 0.0139932912 10405.6246 + 160 -154.2445012027 0.186E-03 0.4109193937 0.0139939064 10468.2175 + 161 -154.2445234120 0.182E-03 0.4110491215 0.0139980674 10497.7221 + 163 -154.2445464091 0.181E-03 0.4112141741 0.0140013232 10508.2205 + 165 -154.2445353781 0.180E-03 0.4110988998 0.0140002930 10608.1079 + 167 -154.2445223738 0.178E-03 0.4110791424 0.0139965721 10614.4243 + 168 -154.2445201432 0.177E-03 0.4110641857 0.0139965331 10618.2421 + 169 -154.2445211188 0.176E-03 0.4111058539 0.0139961939 10724.2821 + 170 -154.2445378313 0.176E-03 0.4112277220 0.0139982453 10790.1141 + 171 -154.2445255692 0.175E-03 0.4111554835 0.0139960737 10811.5653 + 172 -154.2445222550 0.174E-03 0.4110946385 0.0139966564 10841.3069 + 173 -154.2445224968 0.173E-03 0.4110864781 0.0139968583 10907.4765 + 174 -154.2445286086 0.172E-03 0.4111374499 0.0139973902 10932.7103 + 175 -154.2445328907 0.170E-03 0.4112360158 0.0139949914 11013.5921 + 177 -154.2445698512 0.172E-03 0.4114871187 0.0140008366 11072.8050 + 179 -154.2445457664 0.171E-03 0.4113514025 0.0139963963 11084.9441 + 181 -154.2445454007 0.169E-03 0.4113265797 0.0139971894 11122.7491 + 182 -154.2445601624 0.169E-03 0.4114601304 0.0139985668 11180.5948 + 185 -154.2445477602 0.167E-03 0.4114469261 0.0139947529 11253.2652 + 188 -154.2445130523 0.159E-03 0.4111526995 0.0139917324 11341.7897 + 191 -154.2444846370 0.157E-03 0.4109361273 0.0139883634 11438.3369 + 193 -154.2444534808 0.158E-03 0.4107367752 0.0139833316 11455.0026 + 194 -154.2444346505 0.158E-03 0.4106265601 0.0139799501 11508.1830 + 197 -154.2444418295 0.157E-03 0.4107249584 0.0139797602 11582.0673 + 199 -154.2444376608 0.155E-03 0.4106853972 0.0139793883 11644.0931 + 201 -154.2444351087 0.156E-03 0.4106687647 0.0139789838 11663.4241 + 202 -154.2444426023 0.151E-03 0.4107792892 0.0139784803 11668.5211 + 203 -154.2444422267 0.150E-03 0.4107738547 0.0139785844 11792.6041 + 207 -154.2444295454 0.148E-03 0.4106814838 0.0139769131 11796.8441 + 208 -154.2444319183 0.147E-03 0.4106932913 0.0139775057 11808.5328 + 209 -154.2444264003 0.146E-03 0.4106592057 0.0139765987 11896.2751 + 213 -154.2444065224 0.144E-03 0.4104886094 0.0139748446 11934.3660 + 214 -154.2443742522 0.139E-03 0.4102740723 0.0139694338 11967.8321 + 217 -154.2443918914 0.139E-03 0.4104519008 0.0139705818 11979.1071 + 218 -154.2443787110 0.139E-03 0.4103480263 0.0139689439 12046.2829 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.788349 GB ] [ VIRT MEM : 18.729095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41809.872956 s ] [ CPU TIME: 2929118.692996 s ] <<<<< .. + +* Number of generators 10841785 + +.. >>>>> [ RES MEM : 14.788349 GB ] [ VIRT MEM : 18.729095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41809.896417 s ] [ CPU TIME: 2929118.716346 s ] <<<<< .. + +* Number of selectors 10841785 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 11108553 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17140933 +# PT2 -0.07297268 0.00013806 +# rPT2 -0.07196737 0.00013616 +# +# E+PT2 -154.24438201 0.00013806 +# E+rPT2 -154.24337670 0.00013616 +# ============ ============================= + + N_det = 11108553 + N_states = 1 + N_sop = 498553 + + * State 1 + < S^2 > = 2.647661580562198E-011 + E = -154.171409328123 + Variance = 0.410382178941905 + PT norm = 0.118190654359303 + PT2 = -7.297268205256396E-002 + rPT2 = -7.196736767846051E-002 + E+PT2 = -154.244382010176 +/- 1.380614346955578E-004 + E+rPT2 = -154.243376695802 +/- 1.361594195728464E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.863269088904 + Vee = 148.284181563056 + Vecp = 0.000000000000000E+000 + T = 153.884208390772 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0742 -154.27299689 + -0.0761 -154.27770008 + -0.0784 -154.27452918 + -0.0804 -154.27940867 + -0.0828 -154.28343143 + -0.0911 -154.27908560 + -0.1204 -154.26588404 + =========== =================== + +Wall time: 11:37:23 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.natorb.out new file mode 100644 index 0000000..10ace1e --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.natorb.out @@ -0,0 +1,265 @@ +Date: 01/03/2021 20:38:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.1.37:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024924 s ] [ CPU TIME: 0.030855 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031971 s ] [ CPU TIME: 0.031321 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054685 s ] [ CPU TIME: 0.032131 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061421 s ] [ CPU TIME: 0.033151 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104716 s ] [ CPU TIME: 1.642696 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128291 s ] [ CPU TIME: 3.031444 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 11108553 +* Dimension of the psi arrays 11108553 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1148249 +* Number of unique alpha determinants 1148249 + Read psi_coef 11108553 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.360844 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.098465 s ] [ CPU TIME: 3336.456576 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 2.360924 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.118495 s ] [ CPU TIME: 3337.875972 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9846041280 9.9846041280 + 6 1.9807808682 11.9653849962 + 7 1.9781232663 13.9435082625 + 8 1.9756686789 15.9191769413 + 9 1.9746401557 17.8938170970 + 10 1.9706271207 19.8644442176 + 11 1.9644107147 21.8288549323 + 12 1.9633736628 23.7922285951 + 13 1.9340641204 25.7262927155 + 14 1.8760342359 27.6023269514 + 15 0.1062389096 27.7085658609 + 16 0.0530895500 27.7616554109 + 17 0.0244960566 27.7861514675 + 18 0.0192806661 27.8054321336 + 19 0.0171294070 27.8225615406 + 20 0.0154982786 27.8380598192 + 21 0.0151602777 27.8532200970 + 22 0.0129468125 27.8661669095 + 23 0.0123080886 27.8784749981 + 24 0.0092581935 27.8877331916 + 25 0.0074580553 27.8951912469 + 26 0.0073366296 27.9025278764 + 27 0.0070139858 27.9095418623 + 28 0.0069321468 27.9164740090 + 29 0.0065933764 27.9230673855 + 30 0.0064514279 27.9295188134 + 31 0.0057195301 27.9352383434 + 32 0.0043837213 27.9396220647 + 33 0.0042318560 27.9438539207 + 34 0.0039941054 27.9478480261 + 35 0.0034700298 27.9513180560 + 36 0.0032698310 27.9545878870 + 37 0.0031462001 27.9577340871 + 38 0.0030291474 27.9607632345 + 39 0.0027694665 27.9635327010 + 40 0.0027270156 27.9662597165 + 41 0.0025111479 27.9687708644 + 42 0.0021994626 27.9709703270 + 43 0.0019626265 27.9729329535 + 44 0.0018512368 27.9747841903 + 45 0.0017658354 27.9765500257 + 46 0.0016248723 27.9781748980 + 47 0.0014601864 27.9796350844 + 48 0.0012857610 27.9809208454 + 49 0.0012839414 27.9822047868 + 50 0.0011002026 27.9833049894 + 51 0.0010719594 27.9843769487 + 52 0.0010173263 27.9853942750 + 53 0.0008466389 27.9862409139 + 54 0.0008330252 27.9870739391 + 55 0.0008203902 27.9878943293 + 56 0.0007826382 27.9886769675 + 57 0.0007080557 27.9893850232 + 58 0.0006271048 27.9900121279 + 59 0.0005308477 27.9905429756 + 60 0.0004935703 27.9910365459 + 61 0.0004797182 27.9915162641 + 62 0.0004718375 27.9919881016 + 63 0.0004663779 27.9924544795 + 64 0.0004512241 27.9929057035 + 65 0.0004190534 27.9933247569 + 66 0.0003606058 27.9936853627 + 67 0.0003197862 27.9940051489 + 68 0.0003197188 27.9943248677 + 69 0.0003145169 27.9946393846 + 70 0.0003098782 27.9949492629 + 71 0.0002967001 27.9952459630 + 72 0.0002880564 27.9955340194 + 73 0.0002821042 27.9958161236 + 74 0.0002751050 27.9960912285 + 75 0.0002575103 27.9963487388 + 76 0.0002509851 27.9965997239 + 77 0.0001895181 27.9967892420 + 78 0.0001651932 27.9969544352 + 79 0.0001628133 27.9971172485 + 80 0.0001555243 27.9972727728 + 81 0.0001529074 27.9974256801 + 82 0.0001444114 27.9975700915 + 83 0.0001326633 27.9977027548 + 84 0.0001299096 27.9978326644 + 85 0.0001283326 27.9979609970 + 86 0.0001267642 27.9980877612 + 87 0.0001147407 27.9982025020 + 88 0.0001145641 27.9983170661 + 89 0.0001114092 27.9984284752 + 90 0.0001067934 27.9985352686 + 91 0.0000983513 27.9986336199 + 92 0.0000841418 27.9987177618 + 93 0.0000803854 27.9987981472 + 94 0.0000783345 27.9988764816 + 95 0.0000755272 27.9989520088 + 96 0.0000680419 27.9990200507 + 97 0.0000669974 27.9990870480 + 98 0.0000666784 27.9991537265 + 99 0.0000624857 27.9992162122 + 100 0.0000516251 27.9992678373 + 101 0.0000515996 27.9993194370 + 102 0.0000509777 27.9993704147 + 103 0.0000452501 27.9994156648 + 104 0.0000438444 27.9994595092 + 105 0.0000407238 27.9995002329 + 106 0.0000407186 27.9995409515 + 107 0.0000403267 27.9995812783 + 108 0.0000402318 27.9996215101 + 109 0.0000362375 27.9996577476 + 110 0.0000330633 27.9996908109 + 111 0.0000329632 27.9997237741 + 112 0.0000321606 27.9997559347 + 113 0.0000296080 27.9997855426 + 114 0.0000273300 27.9998128726 + 115 0.0000265741 27.9998394467 + 116 0.0000244776 27.9998639244 + 117 0.0000242309 27.9998881553 + 118 0.0000232771 27.9999114324 + 119 0.0000199251 27.9999313575 + 120 0.0000142863 27.9999456438 + 121 0.0000132595 27.9999589033 + 122 0.0000088911 27.9999677944 + 123 0.0000070073 27.9999748017 + 124 0.0000065024 27.9999813042 + 125 0.0000057183 27.9999870225 + 126 0.0000046658 27.9999916882 + 127 0.0000042130 27.9999959013 + 128 0.0000040987 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.147602 s ] [ CPU TIME: 3339.934111 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.148532 s ] [ CPU TIME: 3340.000599 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:22 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.nofci.out new file mode 100644 index 0000000..68b5972 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.nofci.out @@ -0,0 +1,5125 @@ +Date: 01/03/2021 20:40:47 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.1.37:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000990 s ] [ CPU TIME: 0.319941 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002333 s ] [ CPU TIME: 0.400436 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017124 s ] [ CPU TIME: 1.287301 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018609 s ] [ CPU TIME: 1.377146 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031882 s ] [ CPU TIME: 2.170469 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034827 s ] [ CPU TIME: 2.357924 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038800 s ] [ CPU TIME: 2.581687 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042508 s ] [ CPU TIME: 2.796309 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046087 s ] [ CPU TIME: 3.033719 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020500 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046986 s ] [ CPU TIME: 3.095241 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021980 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140601 s ] [ CPU TIME: 7.772120 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022121 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143332 s ] [ CPU TIME: 7.950219 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146244 s ] [ CPU TIME: 8.139661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022144 GB ] [ VIRT MEM : 5.080673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148532 s ] [ CPU TIME: 8.288793 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 252.368665695190 MB + Number of AO integrals : 22021303 + cpu time : 357.060764000000 s + wall time : 6.49423789978027 s ( x 54.9811647663971 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.261131 GB ] [ VIRT MEM : 5.407722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.585563 s ] [ CPU TIME: 360.657786 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 2.941176 % in 7.91153097152710 s 449.745170593262 MB + Molecular integrals provided: + Size of MO map 436.936656951904 MB + Number of MO integrals: 22367345 + cpu time : 693.193103000000 s + wall time : 12.5545399188995 s ( x 55.2145365324356 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413643 GB ] [ VIRT MEM : 6.616650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.098011 s ] [ CPU TIME: 1053.498487 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413643 GB ] [ VIRT MEM : 6.616650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.099234 s ] [ CPU TIME: 1053.583145 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414471 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.105048 s ] [ CPU TIME: 1053.984741 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414471 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.105643 s ] [ CPU TIME: 1054.026332 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.417488 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.122889 s ] [ CPU TIME: 1055.217644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.417561 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.147563 s ] [ CPU TIME: 1056.901051 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.417561 GB ] [ VIRT MEM : 6.620560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.148189 s ] [ CPU TIME: 1056.944693 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.418026 GB ] [ VIRT MEM : 6.623547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.149751 s ] [ CPU TIME: 1057.045720 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.152521 s ] [ CPU TIME: 1057.233585 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.153150 s ] [ CPU TIME: 1057.277778 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.160980 s ] [ CPU TIME: 1057.823978 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.432617 GB ] [ VIRT MEM : 6.647007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.161610 s ] [ CPU TIME: 1057.868063 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.338436 GB ] [ VIRT MEM : 8.554241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.449138 s ] [ CPU TIME: 1127.124397 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.338436 GB ] [ VIRT MEM : 8.554241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.458266 s ] [ CPU TIME: 1127.149412 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.341442 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.486316 s ] [ CPU TIME: 1128.091365 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.341442 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.486957 s ] [ CPU TIME: 1128.134597 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.341900 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.492182 s ] [ CPU TIME: 1128.483003 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.341900 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.507381 s ] [ CPU TIME: 1129.484429 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.527259 s ] [ CPU TIME: 1130.800585 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.527873 s ] [ CPU TIME: 1130.841497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.528473 s ] [ CPU TIME: 1130.880947 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.534239 s ] [ CPU TIME: 1131.261682 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.534525 s ] [ CPU TIME: 1131.280746 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.342083 GB ] [ VIRT MEM : 8.620461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.535136 s ] [ CPU TIME: 1131.321777 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347183 GB ] [ VIRT MEM : 8.623447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.543098 s ] [ CPU TIME: 1131.851632 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347183 GB ] [ VIRT MEM : 8.623447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.543693 s ] [ CPU TIME: 1131.891277 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.347385 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.544538 s ] [ CPU TIME: 1131.943193 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347385 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.545564 s ] [ CPU TIME: 1132.012314 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347626 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.547158 s ] [ CPU TIME: 1132.119437 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.347626 GB ] [ VIRT MEM : 8.626434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.547710 s ] [ CPU TIME: 1132.156582 s ] <<<<< .. + +* Energy of state 1 -153.6579762865077 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.616590 s ] [ CPU TIME: 1136.835291 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.617216 s ] [ CPU TIME: 1136.879441 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.618544 s ] [ CPU TIME: 1136.971872 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.618882 s ] [ CPU TIME: 1136.995723 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.347748 GB ] [ VIRT MEM : 8.631184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.619152 s ] [ CPU TIME: 1137.014647 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6579762865077 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.349285 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.674875 s ] [ CPU TIME: 1140.278005 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.349636 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.653186 s ] [ CPU TIME: 1152.157382 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.350300 GB ] [ VIRT MEM : 8.641907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.659154 s ] [ CPU TIME: 1152.573514 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.350334 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.724775 s ] [ CPU TIME: 1157.153044 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.3911327432506301E-02 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65797629 +# PT2 -0.77804447 0.00000000 +# rPT2 -0.51970584 0.00000000 +# +# E+PT2 -154.43602076 0.00000000 +# E+rPT2 -154.17768212 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.657976286508 + Variance = 1.65547620500476 + PT norm = 0.705043452491484 + PT2 = -0.778044474140108 + rPT2 = -0.519705837788160 + E+PT2 = -154.436020760648 +/- 0.000000000000000E+000 + E+rPT2 = -154.177682124296 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.350334 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.726459 s ] [ CPU TIME: 1157.271688 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.835564394119 + Vee = 149.104239085098 + Vecp = 0.000000000000000E+000 + T = 153.549879215561 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.753136 s ] [ CPU TIME: 1159.150874 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.756042 s ] [ CPU TIME: 1159.347394 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.351768 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.759238 s ] [ CPU TIME: 1159.564444 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.352005 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.807008 s ] [ CPU TIME: 1162.886125 s ] <<<<< .. + +* Energy of state 1 -153.7177327596486 +* S^2 of state 1 0.6092670080916995E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.352177 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.045345 s ] [ CPU TIME: 1177.983698 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.352177 GB ] [ VIRT MEM : 8.641914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.045655 s ] [ CPU TIME: 1178.005990 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7177327596486 + +.. >>>>> [ RES MEM : 3.355698 GB ] [ VIRT MEM : 8.644901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.052619 s ] [ CPU TIME: 1178.492103 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.355698 GB ] [ VIRT MEM : 8.644901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.052908 s ] [ CPU TIME: 1178.512832 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8934202417731286E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.3559028476 0.00 1.5531547619 0.2983361412 0.4227 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.359093 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.615609 s ] [ CPU TIME: 1204.226519 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.359093 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.615900 s ] [ CPU TIME: 1204.247454 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1051079024187696 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71773276 +# PT2 -0.63817009 0.00000000 +# rPT2 -0.49152917 0.00000000 +# +# E+PT2 -154.35590285 0.00000000 +# E+rPT2 -154.20926193 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 6.092670080916995E-018 + E = -153.717732759649 + Variance = 1.55315476190572 + PT norm = 0.546201557278497 + PT2 = -0.638170087950638 + rPT2 = -0.491529171616412 + E+PT2 = -154.355902847599 +/- 0.000000000000000E+000 + E+rPT2 = -154.209261931265 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.955657356963 + Vee = 149.060269449190 + Vecp = 0.000000000000000E+000 + T = 153.654185341173 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5197 -154.76015735 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.359112 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.654165 s ] [ CPU TIME: 1206.876995 s ] <<<<< .. + +* Energy of state 1 -153.7438526022563 +* S^2 of state 1 0.3560450994733406E-17 +* Saved determinants 21 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.697004 s ] [ CPU TIME: 1209.826914 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.697290 s ] [ CPU TIME: 1209.847982 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7438526022563 + +.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.701528 s ] [ CPU TIME: 1210.143340 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 3.359287 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.701811 s ] [ CPU TIME: 1210.163738 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 21 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9053337089717388E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 20 -154.3318401477 0.00 1.4930022314 0.2607314526 0.4920 +========== ================= =========== =============== =============== ================= + n_d = 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.359505 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.211613 s ] [ CPU TIME: 1231.561522 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 3.359505 GB ] [ VIRT MEM : 8.647175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.211897 s ] [ CPU TIME: 1231.581300 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1523914506712681 + +Summary at N_det = 21 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74385260 +# PT2 -0.58798755 0.00000000 +# rPT2 -0.46638604 0.00000000 +# +# E+PT2 -154.33184015 0.00000000 +# E+rPT2 -154.21023864 0.00000000 +# ============ ============================= + + N_det = 21 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = 3.560450994733406E-018 + E = -153.743852602256 + Variance = 1.49300223136543 + PT norm = 0.510618695881344 + PT2 = -0.587987545459753 + rPT2 = -0.466386036657383 + E+PT2 = -154.331840147716 +/- 0.000000000000000E+000 + E+rPT2 = -154.210238638914 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.001849416132 + Vee = 149.029316068609 + Vecp = 0.000000000000000E+000 + T = 153.705210938315 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4915 -154.22835582 + -0.5197 -154.50483213 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.361179 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.255704 s ] [ CPU TIME: 1234.501397 s ] <<<<< .. + +* Energy of state 1 -153.7572894086265 +* S^2 of state 1 -0.1772964159397890E-17 +* Saved determinants 43 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.313145 s ] [ CPU TIME: 1238.483467 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.313441 s ] [ CPU TIME: 1238.504144 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7572894086265 + +.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.317914 s ] [ CPU TIME: 1238.821231 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 3.361320 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.318188 s ] [ CPU TIME: 1238.841132 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 43 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9291606433689594E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 42 -154.3239507373 0.00 1.4663386520 0.2442137863 0.5259 +========== ================= =========== =============== =============== ================= + n_d = 43 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.361591 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.862563 s ] [ CPU TIME: 1267.627876 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 3.361591 GB ] [ VIRT MEM : 8.789585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.862850 s ] [ CPU TIME: 1267.647238 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1760155622667268 + +Summary at N_det = 43 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.75728941 +# PT2 -0.56666133 0.00000000 +# rPT2 -0.45543727 0.00000000 +# +# E+PT2 -154.32395074 0.00000000 +# E+rPT2 -154.21272668 0.00000000 +# ============ ============================= + + N_det = 43 + N_states = 1 + N_sop = 18 + + * State 1 + < S^2 > = -1.772964159397890E-018 + E = -153.757289408626 + Variance = 1.46633865200277 + PT norm = 0.494179912846110 + PT2 = -0.566661328632615 + rPT2 = -0.455437268811883 + E+PT2 = -154.323950737259 +/- 0.000000000000000E+000 + E+rPT2 = -154.212726677438 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.998500843509 + Vee = 149.007479727144 + Vecp = 0.000000000000000E+000 + T = 153.710261900787 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4664 -154.31622193 + -0.4915 -154.25129186 + -0.5197 -154.45118513 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.362709 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.917680 s ] [ CPU TIME: 1271.315163 s ] <<<<< .. + +* Energy of state 1 -153.7767827014573 +* S^2 of state 1 -0.2160379585874552E-17 +* Saved determinants 89 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 45 +* Number of unique alpha determinants 45 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.965462 s ] [ CPU TIME: 1274.618096 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.965742 s ] [ CPU TIME: 1274.639591 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7767827014573 + +.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.969729 s ] [ CPU TIME: 1274.921126 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 3.362812 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.970010 s ] [ CPU TIME: 1274.941542 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 89 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9789805971086024E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 86 -154.3113262721 0.00 1.4233617624 0.2217489136 0.9928 +========== ================= =========== =============== =============== ================= + n_d = 89 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.363819 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.980671 s ] [ CPU TIME: 1335.381669 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 3.363819 GB ] [ VIRT MEM : 8.797543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.980958 s ] [ CPU TIME: 1335.402101 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2106811683380764 + +Summary at N_det = 89 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.77678270 +# PT2 -0.53454357 0.00000000 +# rPT2 -0.43752326 0.00000000 +# +# E+PT2 -154.31132627 0.00000000 +# E+rPT2 -154.21430596 0.00000000 +# ============ ============================= + + N_det = 89 + N_states = 1 + N_sop = 29 + + * State 1 + < S^2 > = -2.160379585874552E-018 + E = -153.776782701457 + Variance = 1.42336176238683 + PT norm = 0.470902233625405 + PT2 = -0.534543570609464 + rPT2 = -0.437523262467874 + E+PT2 = -154.311326272067 +/- 0.000000000000000E+000 + E+rPT2 = -154.214305963925 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.993523041279 + Vee = 148.974893491446 + Vecp = 0.000000000000000E+000 + T = 153.718377041424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4554 -154.25287771 + -0.4664 -154.27393486 + -0.4915 -154.25657657 + -0.5197 -154.39963594 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.371433 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.032576 s ] [ CPU TIME: 1338.876969 s ] <<<<< .. + +* Energy of state 1 -153.8027580938684 +* S^2 of state 1 0.3038616474329758E-17 +* Saved determinants 179 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 83 +* Number of unique alpha determinants 83 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.279862 s ] [ CPU TIME: 1355.974230 s ] <<<<< .. + +* Number of generators 179 + +.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.280152 s ] [ CPU TIME: 1355.995859 s ] <<<<< .. + +* Number of selectors 179 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8027580938684 + +.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.284625 s ] [ CPU TIME: 1356.312011 s ] <<<<< .. + +* Number of generators 179 + +.. >>>>> [ RES MEM : 3.371494 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.284909 s ] [ CPU TIME: 1356.332931 s ] <<<<< .. + +* Number of selectors 179 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 179 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1076454419642687E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -154.2863778832 0.550E-02 1.3570537156 0.1898077432 1.0592 + 173 -154.2986698806 0.00 1.3672932148 0.1969353969 1.5619 +========== ================= =========== =============== =============== ================= + n_d = 179 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.372654 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.864386 s ] [ CPU TIME: 1460.047015 s ] <<<<< .. + +* Number of generators 179 + +.. >>>>> [ RES MEM : 3.372654 GB ] [ VIRT MEM : 8.809364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.864683 s ] [ CPU TIME: 1460.065607 s ] <<<<< .. + +* Number of selectors 179 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2562617431071642 + +Summary at N_det = 179 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.80275809 +# PT2 -0.49591179 0.00000000 +# rPT2 -0.41431792 0.00000000 +# +# E+PT2 -154.29866988 0.00000000 +# E+rPT2 -154.21707602 0.00000000 +# ============ ============================= + + N_det = 179 + N_states = 1 + N_sop = 54 + + * State 1 + < S^2 > = 3.038616474329758E-018 + E = -153.802758093868 + Variance = 1.36729321479748 + PT norm = 0.443774038082425 + PT2 = -0.495911786736789 + rPT2 = -0.414317922279787 + E+PT2 = -154.298669880605 +/- 0.000000000000000E+000 + E+rPT2 = -154.217076016148 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.978641478125 + Vee = 148.926392591482 + Vecp = 0.000000000000000E+000 + T = 153.726020985823 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4375 -154.26653370 + -0.4554 -154.26108000 + -0.4664 -154.26867704 + -0.4915 -154.26054493 + -0.5197 -154.35744695 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.998717 s ] [ CPU TIME: 1468.998568 s ] <<<<< .. + +* Energy of state 1 -153.8381361358316 +* S^2 of state 1 0.9028223136990160E-19 +* Saved determinants 361 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 148 +* Number of unique alpha determinants 148 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.096405 s ] [ CPU TIME: 1475.704891 s ] <<<<< .. + +* Number of generators 359 + +.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.096728 s ] [ CPU TIME: 1475.728278 s ] <<<<< .. + +* Number of selectors 359 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8381361358316 + +.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.100893 s ] [ CPU TIME: 1476.023147 s ] <<<<< .. + +* Number of generators 359 + +.. >>>>> [ RES MEM : 3.446354 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.101179 s ] [ CPU TIME: 1476.044254 s ] <<<<< .. + +* Number of selectors 359 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 359 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1273562733083963E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2065061298 0.694E-01 1.1786771356 0.1298107099 1.3081 + 283 -154.2772752901 0.351E-02 1.2657930920 0.1664879687 2.3672 + 352 -154.2828165410 0.00 1.2799608353 0.1687116709 2.7165 +========== ================= =========== =============== =============== ================= + n_d = 361 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.447647 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.839376 s ] [ CPU TIME: 1665.042398 s ] <<<<< .. + +* Number of generators 359 + +.. >>>>> [ RES MEM : 3.447647 GB ] [ VIRT MEM : 8.882072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.839629 s ] [ CPU TIME: 1665.058712 s ] <<<<< .. + +* Number of selectors 359 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3188825352931481 + +Summary at N_det = 361 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83813614 +# PT2 -0.44468041 0.00000000 +# rPT2 -0.38048769 0.00000000 +# +# E+PT2 -154.28281654 0.00000000 +# E+rPT2 -154.21862383 0.00000000 +# ============ ============================= + + N_det = 361 + N_states = 1 + N_sop = 95 + + * State 1 + < S^2 > = 9.028223136990160E-020 + E = -153.838136135832 + Variance = 1.27996083528245 + PT norm = 0.410745262809243 + PT2 = -0.444680405177829 + rPT2 = -0.380487691055306 + E+PT2 = -154.282816541009 +/- 0.000000000000000E+000 + E+rPT2 = -154.218623826887 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.957874385225 + Vee = 148.858424592493 + Vecp = 0.000000000000000E+000 + T = 153.737843849948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4143 -154.23603201 + -0.4375 -154.24687035 + -0.4554 -154.24966754 + -0.4664 -154.25534465 + -0.4915 -154.25424221 + -0.5197 -154.31715887 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.751919 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.219779 s ] [ CPU TIME: 1691.670917 s ] <<<<< .. + +* Energy of state 1 -153.8825547341846 +* S^2 of state 1 0.6679739931883048E-18 +* Saved determinants 727 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 250 +* Number of unique alpha determinants 250 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.276390 s ] [ CPU TIME: 1695.324847 s ] <<<<< .. + +* Number of generators 727 + +.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.276690 s ] [ CPU TIME: 1695.346911 s ] <<<<< .. + +* Number of selectors 727 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8825547341846 + +.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.281103 s ] [ CPU TIME: 1695.663163 s ] <<<<< .. + +* Number of generators 727 + +.. >>>>> [ RES MEM : 3.752029 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.281436 s ] [ CPU TIME: 1695.686429 s ] <<<<< .. + +* Number of selectors 727 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 727 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1669961694628000E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1827701608 0.682E-01 0.9865394218 0.1017848841 2.1186 + 352 -154.2648732399 0.511E-02 1.1653374213 0.1365163502 3.1316 + 546 -154.2645891951 0.410E-02 1.1636224293 0.1363932311 4.1533 + 714 -154.2689191172 0.00 1.1743115762 0.1382790828 5.0979 +========== ================= =========== =============== =============== ================= + n_d = 727 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.754230 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.427077 s ] [ CPU TIME: 2052.480705 s ] <<<<< .. + +* Number of generators 727 + +.. >>>>> [ RES MEM : 3.754230 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.427362 s ] [ CPU TIME: 2052.498438 s ] <<<<< .. + +* Number of selectors 727 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3960154768592217 + +Summary at N_det = 727 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88255473 +# PT2 -0.38636438 0.00000000 +# rPT2 -0.33942852 0.00000000 +# +# E+PT2 -154.26891912 0.00000000 +# E+rPT2 -154.22198325 0.00000000 +# ============ ============================= + + N_det = 727 + N_states = 1 + N_sop = 180 + + * State 1 + < S^2 > = 6.679739931883048E-019 + E = -153.882554734185 + Variance = 1.17431157617947 + PT norm = 0.371858955474860 + PT2 = -0.386364382969315 + rPT2 = -0.339428518733882 + E+PT2 = -154.268919117154 +/- 0.000000000000000E+000 + E+rPT2 = -154.221983252918 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.958122163114 + Vee = 148.791513946053 + Vecp = 0.000000000000000E+000 + T = 153.760583675925 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3805 -154.24975500 + -0.4143 -154.24421847 + -0.4375 -154.24715278 + -0.4554 -154.24852105 + -0.4664 -154.25173146 + -0.4915 -154.25173692 + -0.5197 -154.29108889 + =========== =================== + +* Number of unique alpha determinants 423 +* Number of unique beta determinants 423 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.492946 s ] [ CPU TIME: 2056.566539 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.493835 s ] [ CPU TIME: 2056.627835 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.494462 s ] [ CPU TIME: 2056.670259 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.755520 GB ] [ VIRT MEM : 9.308434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.494750 s ] [ CPU TIME: 2056.690804 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1459 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3309115767478943E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8827660402 0.000159 0.243E-01 + 2 -153.9318493168 0.000033 0.288E-02 + 3 -153.9329590444 0.000006 0.163E-03 + 4 -153.9331202604 0.000001 0.501E-05 + 5 -153.9331278365 0.000000 0.138E-06 + 6 -153.9331280595 0.000000 0.550E-08 + 7 -153.9331280687 0.000000 0.182E-09 + 8 -153.9331280690 0.000000 0.525E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.468807 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.557625 s ] [ CPU TIME: 2061.053523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.468807 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.557939 s ] [ CPU TIME: 2061.076323 s ] <<<<< .. + +* Energy of state 1 -153.9331280690181 +* S^2 of state 1 0.7006060712873821E-11 +* Saved determinants 1459 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.642243 s ] [ CPU TIME: 2066.162457 s ] <<<<< .. + +* Number of generators 1458 + +.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.642544 s ] [ CPU TIME: 2066.183991 s ] <<<<< .. + +* Number of selectors 1458 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9331280690181 + +.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.652734 s ] [ CPU TIME: 2066.892772 s ] <<<<< .. + +* Number of generators 1458 + +.. >>>>> [ RES MEM : 3.468967 GB ] [ VIRT MEM : 9.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.653011 s ] [ CPU TIME: 2066.912519 s ] <<<<< .. + +* Number of selectors 1458 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 1458 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2462930850684643E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2575615710 0.356E-03 1.0567901853 0.1074484705 3.1860 +========== ================= =========== =============== =============== ================= + n_d = 1459 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.466209 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.499216 s ] [ CPU TIME: 2326.149278 s ] <<<<< .. + +* Number of generators 1458 + +.. >>>>> [ RES MEM : 3.466209 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.499511 s ] [ CPU TIME: 2326.168036 s ] <<<<< .. + +* Number of selectors 1458 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4824929375568671 + +Summary at N_det = 1459 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.93312807 +# PT2 -0.32442549 0.00019118 +# rPT2 -0.29294757 0.00017263 +# +# E+PT2 -154.25755355 0.00019118 +# E+rPT2 -154.22607564 0.00017263 +# ============ ============================= + + N_det = 1459 + N_states = 1 + N_sop = 347 + + * State 1 + < S^2 > = 7.006060712873821E-012 + E = -153.933128069018 + Variance = 1.05670444854401 + PT norm = 0.327799326045690 + PT2 = -0.324425485397513 + rPT2 = -0.292947566809830 + E+PT2 = -154.257553554416 +/- 1.911822374250046E-004 + E+rPT2 = -154.226075635828 +/- 1.726324650552361E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.976029654689 + Vee = 148.730826800494 + Vecp = 0.000000000000000E+000 + T = 153.788604978225 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3394 -154.25186800 + -0.3805 -154.25098900 + -0.4143 -154.24789550 + -0.4375 -154.24874530 + -0.4554 -154.24928581 + -0.4664 -154.25109206 + -0.4915 -154.25117676 + =========== =================== + +* Number of unique alpha determinants 737 +* Number of unique beta determinants 737 + +.. >>>>> [ RES MEM : 3.466610 GB ] [ VIRT MEM : 9.016228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.577874 s ] [ CPU TIME: 2331.279581 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2919 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6172977387905121E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9332255491 0.000064 0.218E-01 + 2 -153.9836052344 0.000008 0.177E-02 + 3 -153.9844626658 0.000003 0.116E-03 + 4 -153.9845802282 0.000001 0.261E-05 + 5 -153.9845848245 0.000000 0.104E-06 + 6 -153.9845849994 0.000000 0.552E-08 + 7 -153.9845850083 0.000000 0.315E-09 + 8 -153.9845850087 0.000000 0.110E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.470196 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.623917 s ] [ CPU TIME: 2334.524131 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.470196 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.624216 s ] [ CPU TIME: 2334.545916 s ] <<<<< .. + +* Energy of state 1 -153.9845850087451 +* S^2 of state 1 0.1245155062976367E-10 +* Saved determinants 2919 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.729378 s ] [ CPU TIME: 2340.182963 s ] <<<<< .. + +* Number of generators 2919 + +.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.729702 s ] [ CPU TIME: 2340.205872 s ] <<<<< .. + +* Number of selectors 2919 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9845850087451 + +.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.738014 s ] [ CPU TIME: 2340.784641 s ] <<<<< .. + +* Number of generators 2919 + +.. >>>>> [ RES MEM : 3.470387 GB ] [ VIRT MEM : 9.020138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.738304 s ] [ CPU TIME: 2340.805655 s ] <<<<< .. + +* Number of selectors 2919 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 2919 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4044226232916117E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2516730777 0.749E-03 0.9353484240 0.0818363653 6.0355 + 15 -154.2522640826 0.158E-03 0.9378056899 0.0819802452 7.1073 +========== ================= =========== =============== =============== ================= + n_d = 2919 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.486652 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.382884 s ] [ CPU TIME: 2871.647544 s ] <<<<< .. + +* Number of generators 2919 + +.. >>>>> [ RES MEM : 3.486652 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.383169 s ] [ CPU TIME: 2871.667076 s ] <<<<< .. + +* Number of selectors 2919 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5674912311668747 + +Summary at N_det = 2919 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.98458501 +# PT2 -0.26766084 0.00014708 +# rPT2 -0.24737895 0.00013593 +# +# E+PT2 -154.25224584 0.00014708 +# E+rPT2 -154.23196396 0.00013593 +# ============ ============================= + + N_det = 2919 + N_states = 1 + N_sop = 651 + + * State 1 + < S^2 > = 1.245155062976367E-011 + E = -153.984585008745 + Variance = 0.937530414968920 + PT norm = 0.286333931354508 + PT2 = -0.267660835916153 + rPT2 = -0.247378948333103 + E+PT2 = -154.252245844661 +/- 1.470776518543665E-004 + E+rPT2 = -154.231963957078 +/- 1.359329044703164E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.979699521351 + Vee = 148.659078889199 + Vecp = 0.000000000000000E+000 + T = 153.812565816455 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2929 -154.26392996 + -0.3394 -154.25845088 + -0.3805 -154.25589446 + -0.4143 -154.25298261 + -0.4375 -154.25268996 + -0.4554 -154.25256077 + -0.4664 -154.25343934 + =========== =================== + +* Number of unique alpha determinants 1302 +* Number of unique beta determinants 1302 + +.. >>>>> [ RES MEM : 3.487808 GB ] [ VIRT MEM : 9.031906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.570772 s ] [ CPU TIME: 2884.578694 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5839 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1171458885073662E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9846165888 0.000019 0.201E-01 + 2 -154.0364371167 0.000007 0.112E-02 + 3 -154.0371847583 0.000001 0.112E-03 + 4 -154.0372869373 0.000000 0.277E-05 + 5 -154.0372909855 0.000000 0.167E-06 + 6 -154.0372912394 0.000000 0.656E-08 + 7 -154.0372912517 0.000000 0.273E-09 + 8 -154.0372912523 0.000000 0.106E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.491299 GB ] [ VIRT MEM : 9.034542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.676437 s ] [ CPU TIME: 2892.035679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.677117 s ] [ CPU TIME: 2892.086247 s ] <<<<< .. + +* Energy of state 1 -154.0372912522875 +* S^2 of state 1 0.9374964382022871E-11 +* Saved determinants 5839 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.838313 s ] [ CPU TIME: 2899.922012 s ] <<<<< .. + +* Number of generators 5829 + +.. >>>>> [ RES MEM : 3.489090 GB ] [ VIRT MEM : 9.030605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.838629 s ] [ CPU TIME: 2899.944964 s ] <<<<< .. + +* Number of selectors 5829 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0372912522875 + +.. >>>>> [ RES MEM : 3.487289 GB ] [ VIRT MEM : 9.030010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.846322 s ] [ CPU TIME: 2900.496553 s ] <<<<< .. + +* Number of generators 5829 + +.. >>>>> [ RES MEM : 3.487289 GB ] [ VIRT MEM : 9.030010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.846625 s ] [ CPU TIME: 2900.518528 s ] <<<<< .. + +* Number of selectors 5829 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* Number of tasks 5829 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7206721913069486E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2503569800 0.249E-03 0.8061600923 0.0600493434 11.3118 +========== ================= =========== =============== =============== ================= + n_d = 5839 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.522457 GB ] [ VIRT MEM : 9.058403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.783860 s ] [ CPU TIME: 3741.036685 s ] <<<<< .. + +* Number of generators 5829 + +.. >>>>> [ RES MEM : 3.522457 GB ] [ VIRT MEM : 9.058403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.784151 s ] [ CPU TIME: 3741.057923 s ] <<<<< .. + +* Number of selectors 5829 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6527047667722745 + +Summary at N_det = 5839 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.03729125 +# PT2 -0.21278738 0.00015426 +# rPT2 -0.20075090 0.00014554 +# +# E+PT2 -154.25007864 0.00015426 +# E+rPT2 -154.23804215 0.00014554 +# ============ ============================= + + N_det = 5839 + N_states = 1 + N_sop = 1248 + + * State 1 + < S^2 > = 9.374964382022871E-012 + E = -154.037291252287 + Variance = 0.805427752200774 + PT norm = 0.244861811734062 + PT2 = -0.212787383020144 + rPT2 = -0.200750899725740 + E+PT2 = -154.250078635308 +/- 1.542622323805833E-004 + E+rPT2 = -154.238042152013 +/- 1.455362696066035E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.987798669055 + Vee = 148.585097594739 + Vecp = 0.000000000000000E+000 + T = 153.841940015077 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2474 -154.26421102 + -0.2929 -154.26409010 + -0.3394 -154.26115203 + -0.3805 -154.25898793 + -0.4143 -154.25660836 + -0.4375 -154.25594426 + -0.4554 -154.25553801 + =========== =================== + +* Number of unique alpha determinants 2348 +* Number of unique beta determinants 2348 + +.. >>>>> [ RES MEM : 3.515316 GB ] [ VIRT MEM : 9.050560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.868618 s ] [ CPU TIME: 3746.966391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11681 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2255231514573097E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0372987317 0.000004 0.161E-01 + 2 -154.0850026781 0.000002 0.734E-03 + 3 -154.0857669276 0.000000 0.134E-03 + 4 -154.0858715838 0.000000 0.304E-05 + 5 -154.0858770546 0.000000 0.192E-06 + 6 -154.0858773469 0.000000 0.133E-07 + 7 -154.0858773691 0.000000 0.627E-09 + 8 -154.0858773704 0.000000 0.277E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.526978 GB ] [ VIRT MEM : 9.063641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.062258 s ] [ CPU TIME: 3760.820018 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.523846 GB ] [ VIRT MEM : 9.058411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.063067 s ] [ CPU TIME: 3760.878853 s ] <<<<< .. + +* Energy of state 1 -154.0858773704391 +* S^2 of state 1 0.1352566880627121E-10 +* Saved determinants 11681 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.519703 GB ] [ VIRT MEM : 9.055565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.337251 s ] [ CPU TIME: 3773.618770 s ] <<<<< .. + +* Number of generators 11669 + +.. >>>>> [ RES MEM : 3.519703 GB ] [ VIRT MEM : 9.055565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.337577 s ] [ CPU TIME: 3773.642770 s ] <<<<< .. + +* Number of selectors 11669 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0858773704391 + +.. >>>>> [ RES MEM : 3.518337 GB ] [ VIRT MEM : 9.054470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.347836 s ] [ CPU TIME: 3774.378841 s ] <<<<< .. + +* Number of generators 11669 + +.. >>>>> [ RES MEM : 3.518337 GB ] [ VIRT MEM : 9.054470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.348141 s ] [ CPU TIME: 3774.401287 s ] <<<<< .. + +* Number of selectors 11669 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 11966 +* Number of fragmented tasks 297 +* Number of threads for PT2 72 +* Memory (Gb) 0.1353754908964038 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2490284176 0.681E-03 0.6694987338 0.0423579864 11.1943 + 14 -154.2500412760 0.257E-03 0.6725475873 0.0426474680 12.5983 + 18 -154.2501591540 0.191E-03 0.6729309920 0.0426775059 13.9308 +========== ================= =========== =============== =============== ================= + n_d = 11681 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.626396 GB ] [ VIRT MEM : 9.158184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.841695 s ] [ CPU TIME: 4803.200602 s ] <<<<< .. + +* Number of generators 11669 + +.. >>>>> [ RES MEM : 3.626396 GB ] [ VIRT MEM : 9.158184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.842007 s ] [ CPU TIME: 4803.223929 s ] <<<<< .. + +* Number of selectors 11669 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7299477756328290 + +Summary at N_det = 11681 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08587737 +# PT2 -0.16428178 0.00019074 +# rPT2 -0.15755762 0.00018293 +# +# E+PT2 -154.25015915 0.00019074 +# E+rPT2 -154.24343499 0.00018293 +# ============ ============================= + + N_det = 11681 + N_states = 1 + N_sop = 2435 + + * State 1 + < S^2 > = 1.352566880627121E-011 + E = -154.085877370439 + Variance = 0.672930992029429 + PT norm = 0.206585347823075 + PT2 = -0.164281783600030 + rPT2 = -0.157557617446332 + E+PT2 = -154.250159154039 +/- 1.907397352451894E-004 + E+rPT2 = -154.243434987885 +/- 1.829326269718596E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.054880538356 + Vee = 148.558331549936 + Vecp = 0.000000000000000E+000 + T = 153.887201811029 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2008 -154.26310662 + -0.2474 -154.26360476 + -0.2929 -154.26373775 + -0.3394 -154.26208766 + -0.3805 -154.26053018 + -0.4143 -154.25872285 + -0.4375 -154.25803914 + =========== =================== + +* Number of unique alpha determinants 4424 +* Number of unique beta determinants 4424 + +.. >>>>> [ RES MEM : 3.627945 GB ] [ VIRT MEM : 9.154278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.947060 s ] [ CPU TIME: 4810.687017 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 23364 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4417917504906654E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0858808479 0.000002 0.109E-01 + 2 -154.1218362225 0.000001 0.347E-03 + 3 -154.1224818237 0.000000 0.711E-04 + 4 -154.1225329644 0.000000 0.362E-05 + 5 -154.1225382653 0.000000 0.213E-06 + 6 -154.1225386286 0.000000 0.148E-07 + 7 -154.1225386548 0.000000 0.103E-08 + 8 -154.1225386569 0.000000 0.640E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.652534 GB ] [ VIRT MEM : 9.182304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.417104 s ] [ CPU TIME: 4844.440205 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.643288 GB ] [ VIRT MEM : 9.166328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.418774 s ] [ CPU TIME: 4844.560911 s ] <<<<< .. + +* Energy of state 1 -154.1225386568503 +* S^2 of state 1 0.2796828750992311E-10 +* Saved determinants 23364 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.644413 GB ] [ VIRT MEM : 9.162422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.814083 s ] [ CPU TIME: 4861.829661 s ] <<<<< .. + +* Number of generators 23288 + +.. >>>>> [ RES MEM : 3.644413 GB ] [ VIRT MEM : 9.162422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.814445 s ] [ CPU TIME: 4861.854550 s ] <<<<< .. + +* Number of selectors 23288 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.1225386568503 + +.. >>>>> [ RES MEM : 3.636463 GB ] [ VIRT MEM : 9.150562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.829831 s ] [ CPU TIME: 4862.929016 s ] <<<<< .. + +* Number of generators 23288 + +.. >>>>> [ RES MEM : 3.636463 GB ] [ VIRT MEM : 9.150562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.830167 s ] [ CPU TIME: 4862.953138 s ] <<<<< .. + +* Number of selectors 23288 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23918 +* Number of fragmented tasks 315 +* Number of threads for PT2 72 +* Memory (Gb) 0.2619423857331276 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2523343164 0.169E-02 0.5679135858 0.0315640696 14.2693 + 12 -154.2516280564 0.393E-03 0.5640526502 0.0314240747 15.6171 + 14 -154.2515292872 0.349E-03 0.5633481777 0.0314108851 16.8881 + 18 -154.2514308265 0.276E-03 0.5625992459 0.0314013956 18.6361 + 19 -154.2513320427 0.280E-03 0.5620546121 0.0313836822 19.8593 + 24 -154.2512401579 0.206E-03 0.5614507474 0.0313722183 21.9030 + 27 -154.2512463290 0.179E-03 0.5611995202 0.0313855176 23.9218 +========== ================= =========== =============== =============== ================= + n_d = 23364 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.864098 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.989824 s ] [ CPU TIME: 6652.657695 s ] <<<<< .. + +* Number of generators 23288 + +.. >>>>> [ RES MEM : 3.864098 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.990160 s ] [ CPU TIME: 6652.682554 s ] <<<<< .. + +* Number of selectors 23288 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7875985746547371 + +Summary at N_det = 23364 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12253866 +# PT2 -0.12865111 0.00018179 +# rPT2 -0.12473821 0.00017626 +# +# E+PT2 -154.25118977 0.00018179 +# E+rPT2 -154.24727687 0.00017626 +# ============ ============================= + + N_det = 23364 + N_states = 1 + N_sop = 4715 + + * State 1 + < S^2 > = 2.796828750992311E-011 + E = -154.122538656850 + Variance = 0.561016403975480 + PT norm = 0.177112758879889 + PT2 = -0.128651112231230 + rPT2 = -0.124738208190260 + E+PT2 = -154.251189769082 +/- 1.817890400887728E-004 + E+rPT2 = -154.247276865041 +/- 1.762599540417837E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.043482870041 + Vee = 148.494301983411 + Vecp = 0.000000000000000E+000 + T = 153.903172422828 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1576 -154.26187886 + -0.2008 -154.26250747 + -0.2474 -154.26301756 + -0.2929 -154.26325770 + -0.3394 -154.26225617 + -0.3805 -154.26114641 + -0.4143 -154.25977896 + =========== =================== + +* Number of unique alpha determinants 8730 +* Number of unique beta determinants 8730 + +.. >>>>> [ RES MEM : 3.868145 GB ] [ VIRT MEM : 9.361275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.205572 s ] [ CPU TIME: 6668.033529 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 46730 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8788783475756645E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1225389128 0.000000 0.673E-02 + 2 -154.1454373599 0.000001 0.307E-03 + 3 -154.1460108372 0.000000 0.307E-04 + 4 -154.1460646450 0.000000 0.587E-05 + 5 -154.1460724955 0.000000 0.765E-06 + 6 -154.1460735079 0.000000 0.305E-07 + 7 -154.1460735820 0.000000 0.192E-08 + 8 -154.1460735864 0.000000 0.170E-09 + 9 -154.1460735868 0.000000 0.138E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.921398 GB ] [ VIRT MEM : 9.416874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.677326 s ] [ CPU TIME: 6773.733275 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.900677 GB ] [ VIRT MEM : 9.385128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.680477 s ] [ CPU TIME: 6773.959711 s ] <<<<< .. + +* Energy of state 1 -154.1460735867598 +* S^2 of state 1 0.6903051202375576E-11 +* Saved determinants 46730 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.885582 GB ] [ VIRT MEM : 9.365223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.350447 s ] [ CPU TIME: 6802.238668 s ] <<<<< .. + +* Number of generators 46540 + +.. >>>>> [ RES MEM : 3.885582 GB ] [ VIRT MEM : 9.365223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.350889 s ] [ CPU TIME: 6802.271491 s ] <<<<< .. + +* Number of selectors 46540 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1460735867598 + +.. >>>>> [ RES MEM : 3.890831 GB ] [ VIRT MEM : 9.370800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.377160 s ] [ CPU TIME: 6804.147123 s ] <<<<< .. + +* Number of generators 46540 + +.. >>>>> [ RES MEM : 3.890831 GB ] [ VIRT MEM : 9.370800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.377556 s ] [ CPU TIME: 6804.175970 s ] <<<<< .. + +* Number of selectors 46540 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 51753 +* Number of fragmented tasks 4217 +* Number of threads for PT2 72 +* Memory (Gb) 0.5150765545666218 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2520074955 0.457E-03 0.4855005261 0.0245230740 14.7113 + 7 -154.2522013561 0.380E-03 0.4869079001 0.0245571281 16.6482 + 8 -154.2517644409 0.572E-03 0.4840163621 0.0244953533 18.3712 + 9 -154.2519993786 0.605E-03 0.4851289247 0.0245462225 19.8432 + 12 -154.2523984526 0.470E-03 0.4878261134 0.0246018941 21.7492 + 14 -154.2522808062 0.401E-03 0.4867249455 0.0245985785 23.3861 + 17 -154.2522906821 0.332E-03 0.4865346992 0.0246097092 24.6836 + 18 -154.2523939081 0.288E-03 0.4870727170 0.0246323328 25.8590 + 20 -154.2522595832 0.284E-03 0.4863400967 0.0246046396 27.6493 + 22 -154.2522893040 0.255E-03 0.4866607312 0.0246063254 32.1852 + 25 -154.2523091191 0.237E-03 0.4870076844 0.0246021270 34.8702 + 31 -154.2522049448 0.168E-03 0.4865249872 0.0245810430 36.7610 + 34 -154.2522201050 0.163E-03 0.4866625020 0.0245815802 38.7065 + 36 -154.2522529612 0.159E-03 0.4867773464 0.0245913723 39.9732 +========== ================= =========== =============== =============== ================= + n_d = 46730 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.330807 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.279354 s ] [ CPU TIME: 9712.359090 s ] <<<<< .. + +* Number of generators 46540 + +.. >>>>> [ RES MEM : 4.330807 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.279767 s ] [ CPU TIME: 9712.389032 s ] <<<<< .. + +* Number of selectors 46540 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8242659913943504 + +Summary at N_det = 46730 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14607359 +# PT2 -0.10617937 0.00015923 +# rPT2 -0.10363095 0.00015541 +# +# E+PT2 -154.25225296 0.00015923 +# E+rPT2 -154.24970453 0.00015541 +# ============ ============================= + + N_det = 46730 + N_states = 1 + N_sop = 8785 + + * State 1 + < S^2 > = 6.903051202375576E-012 + E = -154.146073586760 + Variance = 0.486777346428099 + PT norm = 0.156816364968010 + PT2 = -0.106179374407357 + rPT2 = -0.103630947200686 + E+PT2 = -154.252252961167 +/- 1.592322675061379E-004 + E+rPT2 = -154.249704533960 +/- 1.554105097970022E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.027235863035 + Vee = 148.441110206110 + Vecp = 0.000000000000000E+000 + T = 153.916582263214 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1247 -154.26162373 + -0.1576 -154.26177042 + -0.2008 -154.26222979 + -0.2474 -154.26267198 + -0.2929 -154.26292422 + -0.3394 -154.26224200 + -0.3805 -154.26140447 + =========== =================== + +* Number of unique alpha determinants 16689 +* Number of unique beta determinants 16689 + +.. >>>>> [ RES MEM : 4.335091 GB ] [ VIRT MEM : 9.737682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.360792 s ] [ CPU TIME: 9768.017449 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 93462 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1733760908246040 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1460739756 0.000000 0.391E-02 + 2 -154.1593708967 0.000001 0.401E-03 + 3 -154.1598237302 0.000001 0.797E-04 + 4 -154.1599275806 0.000001 0.155E-04 + 5 -154.1599567721 0.000000 0.220E-05 + 6 -154.1599611553 0.000000 0.267E-06 + 7 -154.1599617596 0.000000 0.228E-07 + 8 -154.1599618128 0.000000 0.167E-08 + 9 -154.1599618168 0.000000 0.133E-09 + 10 -154.1599618171 0.000000 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.429565 GB ] [ VIRT MEM : 9.850834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.442491 s ] [ CPU TIME: 10061.166560 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.383804 GB ] [ VIRT MEM : 9.787838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.449230 s ] [ CPU TIME: 10061.652532 s ] <<<<< .. + +* Energy of state 1 -154.1599618170589 +* S^2 of state 1 0.1766158140594625E-10 +* Saved determinants 93462 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.348324 GB ] [ VIRT MEM : 9.748024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.602344 s ] [ CPU TIME: 10106.269388 s ] <<<<< .. + +* Number of generators 92769 + +.. >>>>> [ RES MEM : 4.348324 GB ] [ VIRT MEM : 9.748024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.602882 s ] [ CPU TIME: 10106.307926 s ] <<<<< .. + +* Number of selectors 92769 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.1599618170589 + +.. >>>>> [ RES MEM : 4.359337 GB ] [ VIRT MEM : 9.759140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.645308 s ] [ CPU TIME: 10109.311990 s ] <<<<< .. + +* Number of generators 92769 + +.. >>>>> [ RES MEM : 4.359337 GB ] [ VIRT MEM : 9.759140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.645829 s ] [ CPU TIME: 10109.349288 s ] <<<<< .. + +* Number of selectors 92769 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 104702 +* Number of fragmented tasks 4780 +* Number of threads for PT2 72 +* Memory (Gb) 1.021374220512807 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2547217640 0.448E-03 0.4478350791 0.0211749729 16.1690 + 4 -154.2555007890 0.837E-03 0.4520665957 0.0213169097 19.9666 + 6 -154.2549506489 0.653E-03 0.4495736256 0.0212059782 22.8876 + 7 -154.2546834656 0.576E-03 0.4481978726 0.0211451430 24.8138 + 8 -154.2548072966 0.473E-03 0.4487994028 0.0211753889 27.4279 + 9 -154.2549653307 0.415E-03 0.4500875992 0.0211870431 30.0533 + 12 -154.2545723341 0.394E-03 0.4491764991 0.0210665837 32.8449 + 13 -154.2545305972 0.364E-03 0.4487845498 0.0210645632 35.9860 + 18 -154.2543255585 0.318E-03 0.4480368207 0.0210081702 38.2409 + 19 -154.2542631386 0.307E-03 0.4477099433 0.0209957311 39.9320 + 20 -154.2541991124 0.292E-03 0.4472679009 0.0209887798 41.3261 + 22 -154.2542237974 0.268E-03 0.4471903489 0.0210012908 44.4354 + 24 -154.2542704389 0.250E-03 0.4477582091 0.0210000515 45.4590 + 27 -154.2542511313 0.229E-03 0.4474814771 0.0209996038 48.2459 + 28 -154.2541967360 0.228E-03 0.4471362785 0.0209918911 50.0188 + 29 -154.2541507231 0.219E-03 0.4470335962 0.0209806799 51.6940 + 30 -154.2541274933 0.224E-03 0.4469746138 0.0209732941 53.3250 + 34 -154.2540608544 0.194E-03 0.4466639495 0.0209587447 60.2569 + 41 -154.2540826156 0.182E-03 0.4466705818 0.0209666452 61.3018 + 43 -154.2540610983 0.179E-03 0.4463491496 0.0209703404 63.3175 + 45 -154.2541452932 0.182E-03 0.4466380050 0.0209928392 65.1129 + 48 -154.2541972675 0.177E-03 0.4468960676 0.0210029009 66.5540 + 50 -154.2541761326 0.171E-03 0.4467928197 0.0209979032 67.8002 +========== ================= =========== =============== =============== ================= + n_d = 93462 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.455498 GB ] [ VIRT MEM : 10.758472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.659527 s ] [ CPU TIME: 15035.035447 s ] <<<<< .. + +* Number of generators 92769 + +.. >>>>> [ RES MEM : 5.455498 GB ] [ VIRT MEM : 10.758472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.660022 s ] [ CPU TIME: 15035.071791 s ] <<<<< .. + +* Number of selectors 92769 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8442109117610366 + +Summary at N_det = 93462 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15996182 +# PT2 -0.09419871 0.00016564 +# rPT2 -0.09226181 0.00016223 +# +# E+PT2 -154.25416053 0.00016564 +# E+rPT2 -154.25222362 0.00016223 +# ============ ============================= + + N_det = 93462 + N_states = 1 + N_sop = 15115 + + * State 1 + < S^2 > = 1.766158140594625E-011 + E = -154.159961817059 + Variance = 0.446746061816607 + PT norm = 0.144891620919816 + PT2 = -9.419871164346189E-002 + rPT2 = -9.226180587365915E-002 + E+PT2 = -154.254160528702 +/- 1.656400054619273E-004 + E+rPT2 = -154.252223622933 +/- 1.622341299813402E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.021323640234 + Vee = 148.402855995906 + Vecp = 0.000000000000000E+000 + T = 153.935036020317 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1036 -154.27266630 + -0.1247 -154.26551146 + -0.1576 -154.26363347 + -0.2008 -154.26326475 + -0.2474 -154.26332503 + -0.2929 -154.26339428 + -0.3394 -154.26276999 + =========== =================== + +* Number of unique beta determinants 30799 +* Number of unique alpha determinants 30799 + +.. >>>>> [ RES MEM : 5.448101 GB ] [ VIRT MEM : 10.747608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.764403 s ] [ CPU TIME: 15113.993218 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 186968 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3390671908855438 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1599619150 0.000000 0.275E-02 + 2 -154.1695181265 0.000001 0.363E-03 + 3 -154.1698463363 0.000000 0.702E-04 + 4 -154.1699601503 0.000000 0.188E-04 + 5 -154.1700061839 0.000000 0.419E-05 + 6 -154.1700155673 0.000000 0.716E-06 + 7 -154.1700173957 0.000000 0.104E-06 + 8 -154.1700176037 0.000000 0.125E-07 + 9 -154.1700176292 0.000000 0.175E-08 + 10 -154.1700176329 0.000000 0.271E-09 + 11 -154.1700176335 0.000000 0.408E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.675995 GB ] [ VIRT MEM : 11.002178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.912497 s ] [ CPU TIME: 15900.054788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.575794 GB ] [ VIRT MEM : 10.876194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.930664 s ] [ CPU TIME: 15901.343192 s ] <<<<< .. + +* Energy of state 1 -154.1700176334966 +* S^2 of state 1 0.8395917935701188E-11 +* Saved determinants 186968 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.494488 GB ] [ VIRT MEM : 10.792206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.130529 s ] [ CPU TIME: 15962.296543 s ] <<<<< .. + +* Number of generators 185272 + +.. >>>>> [ RES MEM : 5.494488 GB ] [ VIRT MEM : 10.792206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.131244 s ] [ CPU TIME: 15962.347898 s ] <<<<< .. + +* Number of selectors 185272 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.1700176334966 + +.. >>>>> [ RES MEM : 5.507431 GB ] [ VIRT MEM : 10.805931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.214007 s ] [ CPU TIME: 15968.277887 s ] <<<<< .. + +* Number of generators 185272 + +.. >>>>> [ RES MEM : 5.507431 GB ] [ VIRT MEM : 10.805931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.214725 s ] [ CPU TIME: 15968.330041 s ] <<<<< .. + +* Number of selectors 185272 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 206299 +* Number of fragmented tasks 5274 +* Number of threads for PT2 72 +* Memory (Gb) 2.034387735426426 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2569260640 0.750E-03 0.4238650153 0.0187693110 29.0617 + 4 -154.2569610334 0.516E-03 0.4245188137 0.0187574178 31.7290 + 5 -154.2568441711 0.429E-03 0.4247722893 0.0186940440 33.1168 + 6 -154.2560053138 0.925E-03 0.4203414328 0.0185283307 37.3380 + 7 -154.2563600432 0.899E-03 0.4215844381 0.0186178381 44.5089 + 9 -154.2560860896 0.760E-03 0.4203278308 0.0185562751 47.2990 + 12 -154.2562492900 0.593E-03 0.4211383897 0.0185903211 54.7470 + 15 -154.2558354519 0.555E-03 0.4182449556 0.0185370937 56.6510 + 18 -154.2559794028 0.469E-03 0.4193147750 0.0185516934 58.5271 + 19 -154.2558902898 0.453E-03 0.4188635107 0.0185352904 60.9590 + 22 -154.2557739432 0.432E-03 0.4184681481 0.0185076482 64.3939 + 23 -154.2555725784 0.460E-03 0.4173784870 0.0184702654 66.3205 + 24 -154.2556852529 0.455E-03 0.4178372281 0.0184956551 67.6574 + 27 -154.2556624596 0.396E-03 0.4176583848 0.0184956571 72.4125 + 29 -154.2555756412 0.376E-03 0.4172662486 0.0184785749 74.4173 + 30 -154.2555799807 0.376E-03 0.4172845793 0.0184814575 78.1130 + 32 -154.2554304404 0.343E-03 0.4165221706 0.0184508533 81.3722 + 34 -154.2554088185 0.327E-03 0.4165424247 0.0184435884 85.2150 + 38 -154.2553755786 0.297E-03 0.4165044983 0.0184319092 86.9972 + 41 -154.2552906211 0.273E-03 0.4160520640 0.0184146718 90.4244 + 42 -154.2552700964 0.269E-03 0.4159719305 0.0184103254 91.6805 + 45 -154.2551906981 0.260E-03 0.4155145474 0.0183964888 93.1961 + 48 -154.2551995221 0.249E-03 0.4155143926 0.0184010633 96.3592 + 50 -154.2551819842 0.240E-03 0.4154843555 0.0183957247 98.5572 + 51 -154.2551836555 0.235E-03 0.4155703575 0.0183930331 104.4042 + 61 -154.2552289696 0.207E-03 0.4156423956 0.0184086031 107.9420 + 63 -154.2552149364 0.202E-03 0.4155473705 0.0184070058 111.1009 + 76 -154.2551487595 0.179E-03 0.4153786147 0.0183866754 113.3440 + 77 -154.2551490397 0.179E-03 0.4154022018 0.0183857398 117.9350 + 84 -154.2551382439 0.164E-03 0.4153350259 0.0183843389 120.8270 + 87 -154.2551651708 0.165E-03 0.4154363359 0.0183914256 125.1817 + 95 -154.2551735750 0.161E-03 0.4154443495 0.0183938769 126.2221 + 97 -154.2551491809 0.160E-03 0.4153170191 0.0183879134 128.6474 + 103 -154.2551385019 0.158E-03 0.4152456854 0.0183861512 130.8036 + 105 -154.2550979972 0.152E-03 0.4149719087 0.0183803338 132.2638 + 109 -154.2551055972 0.149E-03 0.4149644229 0.0183832408 134.7105 +========== ================= =========== =============== =============== ================= + n_d = 186968 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.391426 GB ] [ VIRT MEM : 11.423473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 370.435232 s ] [ CPU TIME: 25692.863013 s ] <<<<< .. + +* Number of generators 185272 + +.. >>>>> [ RES MEM : 6.391426 GB ] [ VIRT MEM : 11.423473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 370.435978 s ] [ CPU TIME: 25692.917369 s ] <<<<< .. + +* Number of selectors 185272 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8592001694535549 + +Summary at N_det = 186968 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17001763 +# PT2 -0.08511484 0.00014532 +# rPT2 -0.08357801 0.00014270 +# +# E+PT2 -154.25513248 0.00014532 +# E+rPT2 -154.25359564 0.00014270 +# ============ ============================= + + N_det = 186968 + N_states = 1 + N_sop = 24937 + + * State 1 + < S^2 > = 8.395917935701188E-012 + E = -154.170017633497 + Variance = 0.415113261106896 + PT norm = 0.135602334875382 + PT2 = -8.511484214949530E-002 + rPT2 = -8.357801026313029E-002 + E+PT2 = -154.255132475646 +/- 1.453209958508238E-004 + E+rPT2 = -154.253595643760 +/- 1.426970828581920E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.012089105140 + Vee = 148.371512688218 + Vecp = 0.000000000000000E+000 + T = 153.947088976474 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0923 -154.26680079 + -0.1036 -154.27004665 + -0.1247 -154.26639984 + -0.1576 -154.26450904 + -0.2008 -154.26389249 + -0.2474 -154.26378083 + -0.2929 -154.26375415 + =========== =================== + +* Number of unique beta determinants 55632 +* Number of unique alpha determinants 55632 + +.. >>>>> [ RES MEM : 6.472023 GB ] [ VIRT MEM : 11.504910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.974139 s ] [ CPU TIME: 25874.659165 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 373940 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6603906191885471 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1700176510 0.000000 0.214E-02 + 2 -154.1777015783 0.000001 0.270E-03 + 3 -154.1779321527 0.000000 0.453E-04 + 4 -154.1780097290 0.000001 0.117E-04 + 5 -154.1780444968 0.000000 0.409E-05 + 6 -154.1780542508 0.000000 0.125E-05 + 7 -154.1780569465 0.000000 0.207E-06 + 8 -154.1780574298 0.000000 0.295E-07 + 9 -154.1780575021 0.000000 0.495E-08 + 10 -154.1780575128 0.000000 0.601E-09 + 11 -154.1780575142 0.000000 0.629E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.660881 GB ] [ VIRT MEM : 11.742962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 399.258093 s ] [ CPU TIME: 27673.615562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.293304 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 399.316394 s ] [ CPU TIME: 27677.803411 s ] <<<<< .. + +* Energy of state 1 -154.1780575141526 +* S^2 of state 1 0.5566521093017853E-10 +* Saved determinants 373940 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.297596 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 403.617843 s ] [ CPU TIME: 27770.320987 s ] <<<<< .. + +* Number of generators 369471 + +.. >>>>> [ RES MEM : 6.297596 GB ] [ VIRT MEM : 11.324005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 403.618968 s ] [ CPU TIME: 27770.402485 s ] <<<<< .. + +* Number of selectors 369471 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 +* PT2 Energy denominator -154.1780575141526 + +.. >>>>> [ RES MEM : 6.347443 GB ] [ VIRT MEM : 11.374447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 403.789394 s ] [ CPU TIME: 27782.641971 s ] <<<<< .. + +* Number of generators 369471 + +.. >>>>> [ RES MEM : 6.347443 GB ] [ VIRT MEM : 11.374447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 403.790507 s ] [ CPU TIME: 27782.722590 s ] <<<<< .. + +* Number of selectors 369471 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 +* Number of tasks 409100 +* Number of fragmented tasks 5731 +* Number of threads for PT2 72 +* Memory (Gb) 4.059960775710643 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2551040846 0.159E-02 0.3847659657 0.0162371847 42.5656 + 4 -154.2549196993 0.107E-02 0.3837867137 0.0161902525 57.6508 + 6 -154.2561777953 0.104E-02 0.3895527099 0.0164612040 67.8093 + 9 -154.2558505684 0.668E-03 0.3890252066 0.0163511280 71.8426 + 10 -154.2557344485 0.613E-03 0.3886941164 0.0163196237 74.7406 + 12 -154.2555576125 0.535E-03 0.3873382232 0.0162988672 80.2300 + 14 -154.2554261118 0.473E-03 0.3870305024 0.0162551576 83.9116 + 15 -154.2555135320 0.445E-03 0.3875126536 0.0162742698 88.0764 + 19 -154.2554323162 0.390E-03 0.3878163374 0.0162322815 93.4998 + 20 -154.2553842437 0.373E-03 0.3875644890 0.0162212324 96.1954 + 22 -154.2553943481 0.347E-03 0.3876523263 0.0162195429 100.0208 + 27 -154.2555161691 0.320E-03 0.3881329098 0.0162463352 111.0466 + 28 -154.2555503911 0.310E-03 0.3882798927 0.0162558325 114.2193 + 32 -154.2555514646 0.291E-03 0.3879056733 0.0162703730 121.9936 + 34 -154.2557258390 0.299E-03 0.3888382481 0.0163030112 127.8016 + 39 -154.2556456233 0.275E-03 0.3882476097 0.0162929987 129.2969 + 40 -154.2557756451 0.299E-03 0.3888679220 0.0163207435 131.9105 + 43 -154.2558570567 0.280E-03 0.3891810068 0.0163407963 138.3106 + 44 -154.2558320439 0.280E-03 0.3889367186 0.0163396440 141.4396 + 45 -154.2559309563 0.295E-03 0.3894409939 0.0163596231 145.9126 + 51 -154.2559672931 0.289E-03 0.3894744869 0.0163721029 149.5516 + 52 -154.2559510520 0.286E-03 0.3893911400 0.0163687567 151.2236 + 54 -154.2559256798 0.279E-03 0.3892686758 0.0163628291 152.8466 + 58 -154.2559103813 0.269E-03 0.3891505129 0.0163607126 155.6609 + 62 -154.2559364901 0.253E-03 0.3892993887 0.0163654476 157.5939 + 67 -154.2560396780 0.246E-03 0.3897720476 0.0163885830 162.8062 + 76 -154.2560038934 0.226E-03 0.3896579719 0.0163795323 169.6558 + 77 -154.2560022397 0.221E-03 0.3895696498 0.0163823458 172.4806 + 81 -154.2560464746 0.216E-03 0.3898446722 0.0163892951 174.7266 + 82 -154.2560518313 0.214E-03 0.3898936681 0.0163897517 179.1588 + 85 -154.2560165714 0.206E-03 0.3897688465 0.0163807378 181.3196 + 86 -154.2560355750 0.200E-03 0.3898214821 0.0163866938 183.0026 + 89 -154.2560045303 0.199E-03 0.3896739880 0.0163801610 185.0799 + 91 -154.2560435202 0.197E-03 0.3898451368 0.0163892800 191.4816 + 107 -154.2560700719 0.172E-03 0.3900900398 0.0163901328 195.4886 + 109 -154.2560889140 0.170E-03 0.3901926767 0.0163937142 197.1014 + 110 -154.2560538352 0.173E-03 0.3900128144 0.0163866918 199.2797 + 115 -154.2559981156 0.168E-03 0.3898119935 0.0163724013 200.7530 + 116 -154.2559973596 0.166E-03 0.3897976038 0.0163726607 205.9896 + 126 -154.2561082416 0.162E-03 0.3903898825 0.0163934369 212.8407 + 127 -154.2561202634 0.161E-03 0.3904333163 0.0163965224 215.4269 + 128 -154.2561145177 0.160E-03 0.3904070412 0.0163950570 219.5360 + 137 -154.2561047601 0.152E-03 0.3904065871 0.0163912206 224.5988 + 138 -154.2561095115 0.151E-03 0.3904288575 0.0163920539 225.9833 + 149 -154.2561644075 0.143E-03 0.3906336866 0.0164055165 230.4602 + 153 -154.2561774797 0.142E-03 0.3906911721 0.0164086298 232.6102 + 155 -154.2561832517 0.141E-03 0.3907486453 0.0164090178 238.2852 + 160 -154.2561578953 0.140E-03 0.3906071917 0.0164039575 239.8302 + 167 -154.2561737761 0.136E-03 0.3906674437 0.0164076595 241.6069 + 168 -154.2561533364 0.136E-03 0.3905591872 0.0164035821 246.2711 + 170 -154.2561689979 0.135E-03 0.3906481260 0.0164062808 249.1178 + 174 -154.2562011706 0.135E-03 0.3908586916 0.0164111066 251.4478 + 181 -154.2562145724 0.131E-03 0.3909421853 0.0164133030 252.4748 + 182 -154.2562113640 0.130E-03 0.3908947909 0.0164137520 260.9309 +========== ================= =========== =============== =============== ================= + n_d = 373940 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.409992 GB ] [ VIRT MEM : 11.993732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 666.011278 s ] [ CPU TIME: 46501.175820 s ] <<<<< .. + +* Number of generators 369471 + +.. >>>>> [ RES MEM : 7.409992 GB ] [ VIRT MEM : 11.993732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 666.012454 s ] [ CPU TIME: 46501.258503 s ] <<<<< .. + +* Number of selectors 369471 +* Number of comb teeth 100 +* pt2_n_tasks_max 37 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8707697146433551 + +Summary at N_det = 373940 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17805751 +# PT2 -0.07814623 0.00012779 +# rPT2 -0.07688437 0.00012572 +# +# E+PT2 -154.25620374 0.00012779 +# E+rPT2 -154.25494188 0.00012572 +# ============ ============================= + + N_det = 373940 + N_states = 1 + N_sop = 39440 + + * State 1 + < S^2 > = 5.566521093017853E-011 + E = -154.178057514153 + Variance = 0.390849189740493 + PT norm = 0.128111145543569 + PT2 = -7.814622795800272E-002 + rPT2 = -7.688436594577985E-002 + E+PT2 = -154.256203742111 +/- 1.277858788298181E-004 + E+rPT2 = -154.254941880098 +/- 1.257224632254140E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.013610654381 + Vee = 148.351111398515 + Vecp = 0.000000000000000E+000 + T = 153.960971934762 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0836 -154.27040499 + -0.0923 -154.26840171 + -0.1036 -154.26981119 + -0.1247 -154.26713627 + -0.1576 -154.26526096 + -0.2008 -154.26448138 + -0.2474 -154.26424151 + =========== =================== + +* Number of unique beta determinants 99279 +* Number of unique alpha determinants 99279 + +.. >>>>> [ RES MEM : 7.603374 GB ] [ VIRT MEM : 12.164570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 673.198155 s ] [ CPU TIME: 46985.765659 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 747909 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.285289570689201 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1780575299 0.000000 0.171E-02 + 2 -154.1844287783 0.000000 0.174E-03 + 3 -154.1845871490 0.000000 0.254E-04 + 4 -154.1846301361 0.000000 0.402E-05 + 5 -154.1846446462 0.000000 0.152E-05 + 6 -154.1846493931 0.000000 0.582E-06 + 7 -154.1846506525 0.000000 0.131E-06 + 8 -154.1846509455 0.000000 0.189E-07 + 9 -154.1846509939 0.000000 0.287E-08 + 10 -154.1846510002 0.000000 0.393E-09 + 11 -154.1846510012 0.000000 0.547E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.828571 GB ] [ VIRT MEM : 12.490726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.832303 s ] [ CPU TIME: 51682.173353 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.093063 GB ] [ VIRT MEM : 11.654289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.954710 s ] [ CPU TIME: 51689.082037 s ] <<<<< .. + +* Energy of state 1 -154.1846510012107 +* S^2 of state 1 0.9441355689299546E-11 +* Saved determinants 747909 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.084549 GB ] [ VIRT MEM : 11.644669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 751.256761 s ] [ CPU TIME: 51829.510117 s ] <<<<< .. + +* Number of generators 737766 + +.. >>>>> [ RES MEM : 7.084549 GB ] [ VIRT MEM : 11.644669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 751.258745 s ] [ CPU TIME: 51829.651040 s ] <<<<< .. + +* Number of selectors 737766 +* Number of comb teeth 100 +* pt2_n_tasks_max 74 +* PT2 Energy denominator -154.1846510012107 + +.. >>>>> [ RES MEM : 7.178413 GB ] [ VIRT MEM : 11.739452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 751.675715 s ] [ CPU TIME: 51859.181843 s ] <<<<< .. + +* Number of generators 737766 + +.. >>>>> [ RES MEM : 7.178413 GB ] [ VIRT MEM : 11.739452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 751.677633 s ] [ CPU TIME: 51859.318280 s ] <<<<< .. + +* Number of selectors 737766 +* Number of comb teeth 100 +* pt2_n_tasks_max 74 +* Number of tasks 804111 +* Number of fragmented tasks 6093 +* Number of threads for PT2 72 +* Memory (Gb) 8.111410926356912 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2579092465 0.213E-02 0.3719918673 0.0150890417 84.2165 + 4 -154.2581978769 0.145E-02 0.3734330214 0.0151561382 99.1106 + 5 -154.2579525944 0.114E-02 0.3726835237 0.0150886254 109.1696 + 6 -154.2581392585 0.935E-03 0.3742258393 0.0151003256 115.5414 + 8 -154.2574967149 0.806E-03 0.3712870126 0.0149639332 129.4396 + 9 -154.2582681208 0.101E-02 0.3752991503 0.0151210754 137.9535 + 14 -154.2580718089 0.746E-03 0.3748312051 0.0150602125 145.6875 + 17 -154.2580859129 0.763E-03 0.3749408688 0.0150633328 150.2126 + 19 -154.2575627008 0.755E-03 0.3723374496 0.0149564141 162.6567 + 20 -154.2574028516 0.734E-03 0.3714782661 0.0149252436 168.6945 + 22 -154.2572743735 0.672E-03 0.3706552573 0.0149063107 174.4905 + 24 -154.2573386585 0.602E-03 0.3711864752 0.0149122433 177.5905 + 27 -154.2571851839 0.549E-03 0.3703240714 0.0148840844 192.8885 + 29 -154.2571938185 0.485E-03 0.3703544336 0.0148880592 204.4105 + 32 -154.2572764841 0.435E-03 0.3709258725 0.0149017467 215.2185 + 34 -154.2573133164 0.420E-03 0.3710265586 0.0149106779 217.5536 + 41 -154.2571285487 0.358E-03 0.3698527962 0.0148827662 234.2675 + 43 -154.2571807858 0.326E-03 0.3701037501 0.0148934996 237.1255 + 44 -154.2571139948 0.333E-03 0.3697871473 0.0148788886 257.5935 + 51 -154.2570072067 0.299E-03 0.3692927633 0.0148555147 259.3058 + 52 -154.2570223284 0.293E-03 0.3693247428 0.0148598013 261.5636 + 56 -154.2569672174 0.272E-03 0.3688976085 0.0148525310 263.0895 + 58 -154.2569653628 0.259E-03 0.3690047063 0.0148480560 276.4405 + 69 -154.2568936145 0.238E-03 0.3686614436 0.0148342836 290.5095 + 76 -154.2569367825 0.225E-03 0.3688759924 0.0148427304 293.7535 + 82 -154.2569525052 0.212E-03 0.3689006706 0.0148477397 309.1789 + 89 -154.2570275821 0.198E-03 0.3691859008 0.0148663142 315.1865 + 105 -154.2570011150 0.186E-03 0.3691947588 0.0148564413 331.3684 + 113 -154.2570219098 0.181E-03 0.3692528789 0.0148633267 332.9925 + 117 -154.2570055492 0.176E-03 0.3691900339 0.0148595478 335.4455 + 118 -154.2569807405 0.177E-03 0.3690568212 0.0148547426 338.4495 + 120 -154.2569880578 0.174E-03 0.3691163517 0.0148555467 360.0645 + 129 -154.2570023231 0.163E-03 0.3690732530 0.0148621458 361.8395 + 141 -154.2571039408 0.155E-03 0.3696586115 0.0148805180 366.6135 + 143 -154.2571117122 0.154E-03 0.3697147392 0.0148814602 367.7345 + 149 -154.2571034171 0.147E-03 0.3696346077 0.0148808630 373.7725 + 152 -154.2571077057 0.144E-03 0.3696464669 0.0148817880 386.1765 + 153 -154.2571065248 0.143E-03 0.3696407621 0.0148815532 388.7655 + 156 -154.2570737294 0.142E-03 0.3694768174 0.0148747785 390.0084 + 160 -154.2570663965 0.141E-03 0.3694142619 0.0148744844 400.1537 + 170 -154.2570513176 0.141E-03 0.3693293772 0.0148714047 408.9743 + 175 -154.2569888643 0.138E-03 0.3689782868 0.0148598408 414.5271 + 182 -154.2569644045 0.133E-03 0.3687801470 0.0148569465 425.5878 + 197 -154.2569253659 0.126E-03 0.3685967423 0.0148473741 428.5003 + 201 -154.2569311648 0.125E-03 0.3686324778 0.0148482430 433.2987 + 207 -154.2568682602 0.125E-03 0.3683425928 0.0148343746 437.0633 +========== ================= =========== =============== =============== ================= + n_d = 747909 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.159332 GB ] [ VIRT MEM : 12.064346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1192.161868 s ] [ CPU TIME: 83222.209835 s ] <<<<< .. + +* Number of generators 737766 + +.. >>>>> [ RES MEM : 8.159332 GB ] [ VIRT MEM : 12.064346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1192.163875 s ] [ CPU TIME: 83222.352506 s ] <<<<< .. + +* Number of selectors 737766 +* Number of comb teeth 100 +* pt2_n_tasks_max 74 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8805261097894324 + +Summary at N_det = 747909 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18465100 +# PT2 -0.07224336 0.00011784 +# rPT2 -0.07118695 0.00011612 +# +# E+PT2 -154.25689436 0.00011784 +# E+rPT2 -154.25583795 0.00011612 +# ============ ============================= + + N_det = 747909 + N_states = 1 + N_sop = 64191 + + * State 1 + < S^2 > = 9.441355689299546E-012 + E = -154.184651001211 + Variance = 0.368472720332416 + PT norm = 0.121819610625175 + PT2 = -7.224336071258616E-002 + rPT2 = -7.118694519774030E-002 + E+PT2 = -154.256894361923 +/- 1.178447490200836E-004 + E+rPT2 = -154.255837946408 +/- 1.161215038667578E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.015708193171 + Vee = 148.335002473309 + Vecp = 0.000000000000000E+000 + T = 153.972584911699 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0769 -154.26703393 + -0.0836 -154.26880998 + -0.0923 -154.26824635 + -0.1036 -154.26932910 + -0.1247 -154.26740714 + -0.1576 -154.26570977 + -0.2008 -154.26488524 + =========== =================== + +* Number of unique beta determinants 181505 +* Number of unique alpha determinants 181505 + +.. >>>>> [ RES MEM : 7.914635 GB ] [ VIRT MEM : 11.937267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1211.563489 s ] [ CPU TIME: 84587.092476 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1495879 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.520158253610134 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1846510115 0.000000 0.161E-02 + 2 -154.1906991071 0.000001 0.192E-03 + 3 -154.1908773970 0.000000 0.254E-04 + 4 -154.1909224758 0.000000 0.363E-05 + 5 -154.1909336545 0.000000 0.877E-06 + 6 -154.1909366961 0.000000 0.314E-06 + 7 -154.1909375755 0.000000 0.542E-07 + 8 -154.1909377029 0.000000 0.984E-08 + 9 -154.1909377251 0.000000 0.119E-08 + 10 -154.1909377282 0.000000 0.192E-09 + 11 -154.1909377287 0.000000 0.356E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.507332 GB ] [ VIRT MEM : 12.726048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1416.111084 s ] [ CPU TIME: 98504.949360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.036263 GB ] [ VIRT MEM : 11.053673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1416.296756 s ] [ CPU TIME: 98512.342930 s ] <<<<< .. + +* Energy of state 1 -154.1909377287109 +* S^2 of state 1 0.9753497216219363E-11 +* Saved determinants 1495879 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.033047 GB ] [ VIRT MEM : 11.055637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1432.532206 s ] [ CPU TIME: 98754.032808 s ] <<<<< .. + +* Number of generators 1472519 + +.. >>>>> [ RES MEM : 7.033047 GB ] [ VIRT MEM : 11.055637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1432.535895 s ] [ CPU TIME: 98754.298416 s ] <<<<< .. + +* Number of selectors 1472519 +* Number of comb teeth 100 +* pt2_n_tasks_max 148 +* PT2 Energy denominator -154.1909377287109 + +.. >>>>> [ RES MEM : 7.181850 GB ] [ VIRT MEM : 11.204456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1433.349952 s ] [ CPU TIME: 98809.737860 s ] <<<<< .. + +* Number of generators 1472519 + +.. >>>>> [ RES MEM : 7.181850 GB ] [ VIRT MEM : 11.204456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1433.353539 s ] [ CPU TIME: 98809.996084 s ] <<<<< .. + +* Number of selectors 1472519 +* Number of comb teeth 100 +* pt2_n_tasks_max 148 +* Number of tasks 1592554 +* Number of fragmented tasks 6449 +* Number of threads for PT2 72 +* Memory (Gb) 16.21460718337446 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2546983920 0.110E-02 0.3309713071 0.0128404862 218.6816 + 4 -154.2556338277 0.125E-02 0.3352806706 0.0130469049 220.6331 + 5 -154.2561753101 0.111E-02 0.3383501136 0.0131440489 238.9472 + 6 -154.2562432429 0.893E-03 0.3386081190 0.0131714476 262.2931 + 8 -154.2558977163 0.739E-03 0.3377337017 0.0130637076 264.4837 + 9 -154.2560138038 0.674E-03 0.3393698581 0.0130497635 279.6827 + 11 -154.2557047703 0.602E-03 0.3384588997 0.0129638451 286.7791 + 12 -154.2559877958 0.614E-03 0.3398704092 0.0130229534 307.8451 + 14 -154.2565363977 0.622E-03 0.3430608722 0.0131189475 317.4796 + 19 -154.2567561416 0.489E-03 0.3440334041 0.0131671529 359.6301 + 20 -154.2567503714 0.463E-03 0.3441881678 0.0131586119 363.5661 + 22 -154.2570198598 0.460E-03 0.3455780591 0.0132112781 366.0967 + 27 -154.2570822503 0.401E-03 0.3457428878 0.0132265590 393.8021 + 30 -154.2570600239 0.372E-03 0.3454727358 0.0132302925 410.3051 + 32 -154.2572800717 0.383E-03 0.3466652199 0.0132727643 449.8815 + 41 -154.2573881404 0.350E-03 0.3469267595 0.0133034784 457.3953 + 42 -154.2573308675 0.346E-03 0.3466726638 0.0132903889 473.6631 + 47 -154.2574436739 0.320E-03 0.3473150571 0.0133102563 515.8611 + 69 -154.2574838812 0.243E-03 0.3473651380 0.0133234037 543.0361 + 82 -154.2574727600 0.236E-03 0.3471521621 0.0133260234 559.8291 + 87 -154.2574724679 0.225E-03 0.3470679726 0.0133283735 587.6030 + 93 -154.2575043874 0.223E-03 0.3473351159 0.0133312651 590.3811 + 98 -154.2575771745 0.222E-03 0.3476122200 0.0133492325 597.5400 + 107 -154.2574641209 0.217E-03 0.3470369254 0.0133267436 598.5870 + 109 -154.2574728182 0.213E-03 0.3470900278 0.0133283132 603.0391 + 110 -154.2574665267 0.214E-03 0.3470834256 0.0133261386 605.4600 + 112 -154.2574613437 0.210E-03 0.3470725364 0.0133249893 612.5520 + 113 -154.2574708704 0.209E-03 0.3470969580 0.0133275642 625.2501 + 114 -154.2574816200 0.207E-03 0.3471516201 0.0133294856 643.3140 + 115 -154.2574571330 0.207E-03 0.3470160838 0.0133248495 673.7881 + 128 -154.2574698576 0.189E-03 0.3470920374 0.0133277093 685.3331 + 141 -154.2574695024 0.182E-03 0.3470824656 0.0133275778 687.0271 + 151 -154.2574991361 0.177E-03 0.3472764796 0.0133324904 699.7462 + 153 -154.2575682235 0.178E-03 0.3475542698 0.0133490189 708.2520 + 154 -154.2575673351 0.177E-03 0.3475495097 0.0133489627 719.4331 + 160 -154.2576587506 0.176E-03 0.3480289521 0.0133670928 733.0891 + 170 -154.2576841124 0.170E-03 0.3481507461 0.0133728977 741.6711 + 175 -154.2576616883 0.168E-03 0.3480234075 0.0133689460 747.5788 + 176 -154.2576492360 0.168E-03 0.3479669420 0.0133662768 753.0461 + 179 -154.2576373511 0.166E-03 0.3479152195 0.0133637084 755.4461 + 182 -154.2576380556 0.164E-03 0.3478999893 0.0133642347 767.7233 + 188 -154.2576095802 0.160E-03 0.3477614738 0.0133583203 785.4366 + 197 -154.2575521852 0.155E-03 0.3474251399 0.0133481871 789.0793 + 203 -154.2575762572 0.152E-03 0.3475497937 0.0133530750 792.3611 + 207 -154.2576044809 0.152E-03 0.3476212277 0.0133612770 799.3367 + 208 -154.2576135193 0.152E-03 0.3476696555 0.0133629774 802.8534 + 218 -154.2576393567 0.149E-03 0.3477486285 0.0133695739 808.7041 + 222 -154.2576493575 0.147E-03 0.3477972680 0.0133716251 825.5450 + 232 -154.2576499102 0.141E-03 0.3478009891 0.0133718307 840.9330 + 235 -154.2576119992 0.136E-03 0.3475666013 0.0133652546 851.8980 + 250 -154.2576427323 0.131E-03 0.3477307497 0.0133709645 854.8301 + 251 -154.2576501990 0.131E-03 0.3477701570 0.0133723782 883.7430 + 272 -154.2576053418 0.124E-03 0.3475350819 0.0133633600 889.8880 + 288 -154.2575957705 0.120E-03 0.3474933263 0.0133612034 911.0439 + 302 -154.2575712845 0.118E-03 0.3473775811 0.0133562326 936.9902 +========== ================= =========== =============== =============== ================= + n_d = 1495879 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.796955 GB ] [ VIRT MEM : 12.284748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2375.945919 s ] [ CPU TIME: 165884.333665 s ] <<<<< .. + +* Number of generators 1472519 + +.. >>>>> [ RES MEM : 8.796955 GB ] [ VIRT MEM : 12.284748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2375.949386 s ] [ CPU TIME: 165884.583195 s ] <<<<< .. + +* Number of selectors 1472519 +* Number of comb teeth 100 +* pt2_n_tasks_max 148 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8898051856275105 + +Summary at N_det = 1495879 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19093773 +# PT2 -0.06663011 0.00011454 +# rPT2 -0.06575199 0.00011303 +# +# E+PT2 -154.25756784 0.00011454 +# E+rPT2 -154.25668972 0.00011303 +# ============ ============================= + + N_det = 1495879 + N_states = 1 + N_sop = 101198 + + * State 1 + < S^2 > = 9.753497216219363E-012 + E = -154.190937728711 + Variance = 0.347369113875679 + PT norm = 0.115563843446785 + PT2 = -6.663010893571945E-002 + rPT2 = -6.575199097057691E-002 + E+PT2 = -154.257567837647 +/- 1.145390461233311E-004 + E+rPT2 = -154.256689719681 +/- 1.130295364479347E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.021721454720 + Vee = 148.321080395090 + Vecp = 0.000000000000000E+000 + T = 153.986233523967 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0712 -154.26699446 + -0.0769 -154.26701379 + -0.0836 -154.26809609 + -0.0923 -154.26798141 + -0.1036 -154.26889120 + -0.1247 -154.26750023 + -0.1576 -154.26600639 + =========== =================== + +* Number of unique beta determinants 333406 +* Number of unique alpha determinants 333406 + +.. >>>>> [ RES MEM : 8.019768 GB ] [ VIRT MEM : 11.979851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2435.278594 s ] [ CPU TIME: 170047.290161 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2991773 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.952757012099028 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1909377318 0.000000 0.112E-02 + 2 -154.1953962181 0.000000 0.982E-04 + 3 -154.1955039109 0.000000 0.143E-04 + 4 -154.1955259642 0.000000 0.136E-05 + 5 -154.1955299698 0.000000 0.363E-06 + 6 -154.1955311460 0.000000 0.139E-06 + 7 -154.1955315313 0.000000 0.270E-07 + 8 -154.1955316049 0.000000 0.539E-08 + 9 -154.1955316177 0.000000 0.784E-09 + 10 -154.1955316197 0.000000 0.138E-09 + 11 -154.1955316200 0.000000 0.263E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.975609 GB ] [ VIRT MEM : 15.326580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.341332 s ] [ CPU TIME: 214384.857637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.033302 GB ] [ VIRT MEM : 11.981842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.690916 s ] [ CPU TIME: 214391.643649 s ] <<<<< .. + +* Energy of state 1 -154.1955316199959 +* S^2 of state 1 0.1155558850868983E-09 +* Saved determinants 2991773 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.983032 GB ] [ VIRT MEM : 11.648758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3124.694658 s ] [ CPU TIME: 214818.717930 s ] <<<<< .. + +* Number of generators 2936839 + +.. >>>>> [ RES MEM : 7.983032 GB ] [ VIRT MEM : 11.648758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3124.701635 s ] [ CPU TIME: 214819.212683 s ] <<<<< .. + +* Number of selectors 2936839 +* Number of comb teeth 100 +* pt2_n_tasks_max 294 +* PT2 Energy denominator -154.1955316199959 + +.. >>>>> [ RES MEM : 8.302940 GB ] [ VIRT MEM : 11.971836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3126.623065 s ] [ CPU TIME: 214936.120157 s ] <<<<< .. + +* Number of generators 2936839 + +.. >>>>> [ RES MEM : 8.302940 GB ] [ VIRT MEM : 11.971836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3126.630010 s ] [ CPU TIME: 214936.619685 s ] <<<<< .. + +* Number of selectors 2936839 +* Number of comb teeth 100 +* pt2_n_tasks_max 294 +* Number of tasks 3145048 +* Number of fragmented tasks 6694 +* Number of threads for PT2 72 +* Memory (Gb) 27.65070956770331 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2580978750 0.113E-02 0.3298182331 0.0123740909 371.5047 + 4 -154.2585093311 0.902E-03 0.3321595969 0.0124508147 387.2465 + 5 -154.2581825843 0.814E-03 0.3301315232 0.0124033325 443.0506 + 6 -154.2583675596 0.684E-03 0.3307824070 0.0124518918 500.0666 + 8 -154.2581572730 0.575E-03 0.3303320640 0.0123846889 587.0025 + 12 -154.2575097321 0.571E-03 0.3270957379 0.0122554067 601.4957 + 13 -154.2578773367 0.576E-03 0.3289673627 0.0123260695 611.0601 + 14 -154.2580629318 0.537E-03 0.3300133581 0.0123614431 638.4035 + 18 -154.2579906657 0.495E-03 0.3295389231 0.0123514209 664.7943 + 19 -154.2579990480 0.468E-03 0.3297083595 0.0123490653 778.5585 + 27 -154.2581688056 0.420E-03 0.3310215136 0.0123663281 790.9635 + 29 -154.2582006402 0.398E-03 0.3311611347 0.0123731190 878.8614 + 30 -154.2582142847 0.387E-03 0.3311911919 0.0123782831 935.4290 + 34 -154.2581190917 0.358E-03 0.3308476680 0.0123539331 940.2345 + 41 -154.2584275255 0.359E-03 0.3324611854 0.0124139384 949.0505 + 43 -154.2585651502 0.358E-03 0.3331032707 0.0124438316 952.2335 + 44 -154.2585678947 0.350E-03 0.3330615362 0.0124460250 964.2835 + 45 -154.2586356090 0.353E-03 0.3335598091 0.0124550641 986.7415 + 46 -154.2585649821 0.352E-03 0.3331874128 0.0124414365 1011.7335 + 47 -154.2585177409 0.348E-03 0.3329794199 0.0124313280 1041.1035 + 54 -154.2584528427 0.331E-03 0.3327234223 0.0124152048 1069.7906 + 63 -154.2586553299 0.316E-03 0.3338724096 0.0124501754 1079.3446 + 69 -154.2586383813 0.296E-03 0.3337025677 0.0124506797 1114.7265 + 78 -154.2584783989 0.275E-03 0.3328355511 0.0124186286 1122.9835 + 81 -154.2584103004 0.273E-03 0.3325024497 0.0124038913 1150.6118 + 82 -154.2584117571 0.269E-03 0.3325226335 0.0124038889 1173.4932 + 86 -154.2584013693 0.264E-03 0.3324645997 0.0124017570 1175.8935 + 87 -154.2584714551 0.270E-03 0.3328651822 0.0124138454 1204.4249 + 93 -154.2584359323 0.258E-03 0.3326969520 0.0124061238 1208.7138 + 97 -154.2583936019 0.246E-03 0.3325022612 0.0123968681 1229.0690 + 105 -154.2584522559 0.238E-03 0.3327443390 0.0124108816 1236.8985 + 107 -154.2584216997 0.236E-03 0.3325861592 0.0124047588 1279.0386 + 114 -154.2583557998 0.222E-03 0.3322967060 0.0123896997 1291.5288 + 122 -154.2583670788 0.210E-03 0.3323459434 0.0123926136 1309.3767 + 125 -154.2583314376 0.206E-03 0.3322022428 0.0123840625 1321.8233 + 126 -154.2583127038 0.205E-03 0.3320481535 0.0123823617 1327.3555 + 128 -154.2582827600 0.203E-03 0.3318475823 0.0123781021 1357.8834 + 139 -154.2583295091 0.199E-03 0.3320898869 0.0123877241 1410.3255 + 152 -154.2583763453 0.195E-03 0.3323543810 0.0123963490 1423.9465 + 154 -154.2583901024 0.193E-03 0.3324080060 0.0123997352 1429.1385 + 156 -154.2583399389 0.188E-03 0.3321451442 0.0123898350 1441.4135 + 157 -154.2583307714 0.187E-03 0.3321130016 0.0123876093 1445.4442 + 158 -154.2583595715 0.188E-03 0.3322447695 0.0123938252 1455.8617 + 165 -154.2583990024 0.184E-03 0.3324732811 0.0124006337 1461.2675 + 168 -154.2584279816 0.185E-03 0.3326052112 0.0124071962 1476.8133 + 171 -154.2584319072 0.182E-03 0.3326939826 0.0124057557 1479.1595 + 172 -154.2584521028 0.182E-03 0.3328250483 0.0124089075 1509.4239 + 174 -154.2584396824 0.182E-03 0.3327386713 0.0124071356 1512.4805 + 179 -154.2584013146 0.178E-03 0.3325446269 0.0123993610 1514.0756 + 184 -154.2584161247 0.175E-03 0.3326133081 0.0124027011 1532.9977 + 188 -154.2583966800 0.174E-03 0.3324994236 0.0123989754 1536.4345 + 189 -154.2583817908 0.174E-03 0.3324199177 0.0123960984 1538.3845 + 190 -154.2583691290 0.174E-03 0.3323667196 0.0123932557 1546.1296 + 191 -154.2583654844 0.173E-03 0.3323416225 0.0123926997 1550.7431 + 198 -154.2583546506 0.168E-03 0.3322924828 0.0123904045 1559.0643 + 201 -154.2583386965 0.166E-03 0.3321985859 0.0123878126 1570.8048 + 203 -154.2583602816 0.165E-03 0.3323280789 0.0123915666 1610.9166 + 221 -154.2583672825 0.151E-03 0.3324122611 0.0123917470 1622.8026 + 229 -154.2583363270 0.148E-03 0.3322297297 0.0123863950 1643.2895 + 230 -154.2583184561 0.149E-03 0.3321340267 0.0123829789 1645.0864 + 232 -154.2582932163 0.148E-03 0.3319923804 0.0123784305 1647.3086 + 234 -154.2582953250 0.148E-03 0.3319988309 0.0123789180 1668.3598 + 247 -154.2582712572 0.144E-03 0.3318215339 0.0123759906 1686.0545 + 248 -154.2582667099 0.143E-03 0.3317982467 0.0123751291 1689.1307 + 251 -154.2582820430 0.142E-03 0.3318953676 0.0123775236 1717.2095 + 258 -154.2582812888 0.138E-03 0.3318599467 0.0123784133 1727.9993 + 267 -154.2582303288 0.134E-03 0.3316151933 0.0123676519 1737.7280 + 275 -154.2582014783 0.132E-03 0.3314755378 0.0123617115 1754.9197 + 279 -154.2582150585 0.131E-03 0.3315420748 0.0123643961 1761.8636 + 282 -154.2581955377 0.129E-03 0.3314243704 0.0123609453 1767.7175 + 290 -154.2581567247 0.127E-03 0.3312303437 0.0123530734 1787.8135 + 299 -154.2581366042 0.126E-03 0.3310962637 0.0123500828 1805.5677 + 316 -154.2581299736 0.120E-03 0.3310437252 0.0123493341 1826.7816 + 317 -154.2581276010 0.120E-03 0.3310340701 0.0123488423 1837.4330 + 329 -154.2581479264 0.117E-03 0.3311409153 0.0123525969 1841.9065 + 335 -154.2581325816 0.114E-03 0.3310336437 0.0123501627 1851.0861 + 342 -154.2581060586 0.113E-03 0.3308985216 0.0123448870 1856.8149 + 349 -154.2581004910 0.112E-03 0.3308737446 0.0123436977 1886.1804 + 361 -154.2580649761 0.108E-03 0.3307326398 0.0123353418 1894.2549 + 364 -154.2580795331 0.108E-03 0.3308107551 0.0123381135 1910.9343 +========== ================= =========== =============== =============== ================= + n_d = 2991773 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.527508 GB ] [ VIRT MEM : 13.583897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5048.774195 s ] [ CPU TIME: 351157.350189 s ] <<<<< .. + +* Number of generators 2936839 + +.. >>>>> [ RES MEM : 10.527508 GB ] [ VIRT MEM : 13.583897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5048.781095 s ] [ CPU TIME: 351157.839382 s ] <<<<< .. + +* Number of selectors 2936839 +* Number of comb teeth 100 +* pt2_n_tasks_max 294 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8965805054593703 + +Summary at N_det = 2991773 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19553162 +# PT2 -0.06253483 0.00010629 +# rPT2 -0.06177281 0.00010499 +# +# E+PT2 -154.25806645 0.00010629 +# E+rPT2 -154.25730443 0.00010499 +# ============ ============================= + + N_det = 2991773 + N_states = 1 + N_sop = 158315 + + * State 1 + < S^2 > = 1.155558850868983E-010 + E = -154.195531619996 + Variance = 0.330729801185745 + PT norm = 0.111066926880519 + PT2 = -6.253482839756828E-002 + rPT2 = -6.177280755300361E-002 + E+PT2 = -154.258066448393 +/- 1.062859977501861E-004 + E+rPT2 = -154.257304427549 +/- 1.049908451472864E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.026310912863 + Vee = 148.310781580308 + Vecp = 0.000000000000000E+000 + T = 153.996527905608 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0658 -154.26684715 + -0.0712 -154.26693247 + -0.0769 -154.26697109 + -0.0836 -154.26775324 + -0.0923 -154.26778106 + -0.1036 -154.26857022 + -0.1247 -154.26751699 + =========== =================== + +* Number of unique beta determinants 579119 +* Number of unique alpha determinants 579119 + +.. >>>>> [ RES MEM : 10.970421 GB ] [ VIRT MEM : 15.030968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5238.802631 s ] [ CPU TIME: 364396.065192 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5983611 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.646416917443275 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1955316225 0.000000 0.914E-03 + 2 -154.1994321483 0.000000 0.686E-04 + 3 -154.1995075409 0.000000 0.926E-05 + 4 -154.1995199540 0.000000 0.500E-06 + 5 -154.1995212303 0.000000 0.879E-07 + 6 -154.1995214396 0.000000 0.158E-07 + 7 -154.1995214841 0.000000 0.384E-08 + 8 -154.1995214938 0.000000 0.667E-09 + 9 -154.1995214954 0.000000 0.114E-09 + 10 -154.1995214957 0.000000 0.225E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.350521 GB ] [ VIRT MEM : 20.480572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7102.443967 s ] [ CPU TIME: 492882.741903 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.555019 GB ] [ VIRT MEM : 13.613369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7103.062037 s ] [ CPU TIME: 492889.859331 s ] <<<<< .. + +* Energy of state 1 -154.1995214957194 +* S^2 of state 1 0.1491982482279226E-09 +* Saved determinants 5983611 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.593128 GB ] [ VIRT MEM : 13.664616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7167.970808 s ] [ CPU TIME: 493715.243998 s ] <<<<< .. + +* Number of generators 5864658 + +.. >>>>> [ RES MEM : 9.593128 GB ] [ VIRT MEM : 13.664616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7167.983838 s ] [ CPU TIME: 493716.167402 s ] <<<<< .. + +* Number of selectors 5864658 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1995214957194 + +.. >>>>> [ RES MEM : 10.630352 GB ] [ VIRT MEM : 14.708893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7172.334946 s ] [ CPU TIME: 493942.858653 s ] <<<<< .. + +* Number of generators 5864658 + +.. >>>>> [ RES MEM : 10.630352 GB ] [ VIRT MEM : 14.708893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7172.347501 s ] [ CPU TIME: 493942.871119 s ] <<<<< .. + +* Number of selectors 5864658 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6121432 +* Number of fragmented tasks 6803 +* Number of threads for PT2 72 +* Memory (Gb) 27.95622242860496 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2590092429 0.123E-02 0.3211804951 0.0114871130 566.3458 + 4 -154.2587924296 0.841E-03 0.3193878457 0.0114760385 641.7528 + 5 -154.2593896164 0.893E-03 0.3205988459 0.0116646449 727.0617 + 6 -154.2582787360 0.132E-02 0.3138614871 0.0114807218 818.6606 + 7 -154.2588179823 0.133E-02 0.3162853709 0.0116033518 868.3839 + 8 -154.2593106475 0.125E-02 0.3183038368 0.0117215353 931.8614 + 9 -154.2593238849 0.107E-02 0.3187401640 0.0117075035 990.3328 + 11 -154.2590285411 0.928E-03 0.3173488142 0.0116468193 1010.4812 + 12 -154.2589593190 0.813E-03 0.3170554474 0.0116288340 1083.0749 + 14 -154.2587390806 0.749E-03 0.3162985230 0.0115689727 1135.9058 + 15 -154.2589563769 0.704E-03 0.3172737985 0.0116153415 1203.4477 + 19 -154.2584714999 0.631E-03 0.3148767887 0.0115134140 1261.1281 + 20 -154.2582726422 0.631E-03 0.3137102127 0.0114787015 1333.7429 + 24 -154.2584048394 0.558E-03 0.3145759416 0.0114998198 1391.6170 + 27 -154.2581033958 0.513E-03 0.3127738844 0.0114504336 1445.5474 + 28 -154.2580868598 0.494E-03 0.3127471414 0.0114450427 1500.4669 + 29 -154.2581688544 0.486E-03 0.3131778680 0.0114605644 1510.5654 + 30 -154.2582016853 0.471E-03 0.3133335749 0.0114680888 1566.6515 + 32 -154.2581136138 0.445E-03 0.3129207393 0.0114496993 1598.1620 + 34 -154.2581349362 0.421E-03 0.3130476127 0.0114525064 1642.8346 + 35 -154.2580102143 0.428E-03 0.3123533430 0.0114291208 1657.0048 + 37 -154.2580203385 0.402E-03 0.3123813094 0.0114315293 1660.1490 + 39 -154.2581898870 0.397E-03 0.3133963042 0.0114600780 1674.4417 + 40 -154.2582309652 0.384E-03 0.3136154465 0.0114670543 1677.1444 + 41 -154.2582069608 0.375E-03 0.3135252696 0.0114612476 1702.7837 + 42 -154.2581863177 0.361E-03 0.3134103788 0.0114577037 1795.5489 + 45 -154.2580947527 0.344E-03 0.3127889734 0.0114450757 1798.3693 + 47 -154.2582752714 0.350E-03 0.3138047763 0.0114779820 1836.6418 + 48 -154.2582495286 0.344E-03 0.3136815460 0.0114725435 1895.4299 + 55 -154.2582293539 0.312E-03 0.3135181668 0.0114716443 1920.4348 + 62 -154.2582523880 0.292E-03 0.3136765786 0.0114753008 1964.3468 + 63 -154.2582619709 0.287E-03 0.3137271158 0.0114767771 1973.6510 + 67 -154.2582080560 0.278E-03 0.3133531689 0.0114687813 1981.2882 + 71 -154.2581751383 0.272E-03 0.3132735357 0.0114594790 1987.5316 + 75 -154.2581371274 0.258E-03 0.3131309098 0.0114501262 2044.5319 + 76 -154.2581353007 0.256E-03 0.3131603311 0.0114487271 2065.2612 + 78 -154.2581743823 0.251E-03 0.3133366938 0.0114574936 2070.0798 + 81 -154.2582061125 0.243E-03 0.3135562712 0.0114617761 2084.4928 + 82 -154.2582112081 0.240E-03 0.3135717789 0.0114629900 2090.2441 + 86 -154.2582522056 0.235E-03 0.3138248552 0.0114691318 2151.6430 + 91 -154.2582505098 0.228E-03 0.3138222815 0.0114684488 2164.6278 + 94 -154.2582472478 0.221E-03 0.3137246544 0.0114705682 2178.2930 + 95 -154.2582418075 0.219E-03 0.3136827704 0.0114700943 2185.6538 + 97 -154.2582491369 0.222E-03 0.3136858588 0.0114725211 2192.7901 + 100 -154.2583025843 0.219E-03 0.3140085758 0.0114815321 2209.1209 + 103 -154.2583197636 0.214E-03 0.3140790577 0.0114856472 2213.8098 + 104 -154.2583424213 0.213E-03 0.3141715731 0.0114908153 2239.3528 + 105 -154.2583644349 0.212E-03 0.3143038739 0.0114946499 2262.2770 + 107 -154.2583718509 0.210E-03 0.3142942342 0.0114983634 2275.2430 + 113 -154.2583486126 0.205E-03 0.3142574832 0.0114913039 2289.9520 + 114 -154.2583619261 0.204E-03 0.3143183905 0.0114940107 2327.5183 + 122 -154.2583949191 0.201E-03 0.3145714774 0.0114981254 2353.8457 + 123 -154.2584394428 0.203E-03 0.3147990580 0.0115068898 2368.5216 + 125 -154.2584319334 0.200E-03 0.3147525894 0.0115053672 2405.1229 + 129 -154.2585246106 0.204E-03 0.3152780710 0.0115222876 2420.0961 + 131 -154.2585230872 0.203E-03 0.3152558484 0.0115223570 2437.7934 + 136 -154.2585368027 0.199E-03 0.3152910494 0.0115266008 2448.5772 + 137 -154.2585235692 0.198E-03 0.3152087209 0.0115243632 2486.9966 + 139 -154.2585070428 0.197E-03 0.3151213458 0.0115210257 2492.4938 + 141 -154.2585143242 0.197E-03 0.3151695549 0.0115220162 2512.3046 + 144 -154.2585326641 0.196E-03 0.3152505990 0.0115262819 2536.3809 + 149 -154.2585305455 0.190E-03 0.3152142504 0.0115267413 2537.7701 + 151 -154.2585339727 0.187E-03 0.3152564822 0.0115267664 2560.9964 + 154 -154.2585339902 0.186E-03 0.3153254553 0.0115243337 2570.6150 + 156 -154.2585071373 0.185E-03 0.3151510557 0.0115199837 2602.7811 + 159 -154.2584967406 0.185E-03 0.3151607868 0.0115154049 2607.2241 + 161 -154.2585184738 0.184E-03 0.3152849072 0.0115193269 2608.3649 + 162 -154.2585157998 0.183E-03 0.3152905307 0.0115182027 2643.2833 + 163 -154.2585102723 0.182E-03 0.3152595677 0.0115169892 2667.9768 + 171 -154.2584929129 0.176E-03 0.3151267408 0.0115152468 2692.9768 + 172 -154.2584938506 0.175E-03 0.3151317801 0.0115153185 2734.6659 + 184 -154.2585201489 0.164E-03 0.3153377447 0.0115178856 2743.9818 + 186 -154.2584908414 0.161E-03 0.3151930867 0.0115117948 2755.9878 + 188 -154.2585102552 0.160E-03 0.3152854508 0.0115158657 2775.1416 + 189 -154.2585121972 0.160E-03 0.3152876795 0.0115164843 2800.1486 + 195 -154.2584794400 0.155E-03 0.3150818023 0.0115114297 2806.9330 + 197 -154.2585081873 0.155E-03 0.3152415711 0.0115165567 2819.7900 + 198 -154.2585133806 0.154E-03 0.3152710156 0.0115174536 2830.6648 + 201 -154.2584947942 0.153E-03 0.3151272754 0.0115151156 2837.8018 + 202 -154.2585023862 0.152E-03 0.3151609336 0.0115168331 2863.0604 + 203 -154.2584943866 0.151E-03 0.3151201776 0.0115151573 2877.2227 + 210 -154.2585268917 0.149E-03 0.3153231269 0.0115206895 2880.4170 + 215 -154.2584927222 0.145E-03 0.3151335996 0.0115144761 2895.3105 + 218 -154.2584907177 0.144E-03 0.3151200287 0.0115141244 2938.1569 + 226 -154.2584810636 0.140E-03 0.3150908023 0.0115115819 2948.7504 + 227 -154.2584859784 0.139E-03 0.3151248459 0.0115123410 2950.7259 + 228 -154.2584771450 0.139E-03 0.3150734503 0.0115107526 2954.0329 + 230 -154.2584606515 0.138E-03 0.3149803605 0.0115077753 2971.2809 + 231 -154.2584531311 0.138E-03 0.3149299842 0.0115067227 2988.7958 + 234 -154.2584402214 0.137E-03 0.3148588222 0.0115043937 3001.5220 + 239 -154.2583873062 0.137E-03 0.3145878779 0.0114936804 3008.2059 + 242 -154.2583782398 0.135E-03 0.3145385139 0.0114919232 3020.1049 + 250 -154.2583927051 0.132E-03 0.3146206328 0.0114947701 3052.6019 + 258 -154.2583617518 0.129E-03 0.3144824525 0.0114881670 3058.7042 + 259 -154.2583703114 0.129E-03 0.3145296593 0.0114896806 3086.7695 + 260 -154.2583634552 0.129E-03 0.3145008477 0.0114881793 3095.8649 + 266 -154.2583369902 0.129E-03 0.3143911201 0.0114821993 3125.0770 + 275 -154.2583124761 0.129E-03 0.3142468611 0.0114780378 3144.5771 + 284 -154.2582998584 0.125E-03 0.3141572419 0.0114763898 3171.3718 + 287 -154.2583131878 0.125E-03 0.3142352665 0.0114786838 3173.0899 + 289 -154.2583075581 0.124E-03 0.3142098989 0.0114774411 3179.0071 + 296 -154.2583340142 0.124E-03 0.3143182958 0.0114838381 3199.0808 + 298 -154.2583283147 0.123E-03 0.3142893772 0.0114826824 3217.8191 + 299 -154.2583272735 0.123E-03 0.3142896900 0.0114822923 3235.2797 + 306 -154.2583215359 0.120E-03 0.3142963227 0.0114801098 3237.8469 + 313 -154.2583344789 0.118E-03 0.3143648602 0.0114824951 3268.0969 + 314 -154.2583290502 0.118E-03 0.3143274676 0.0114817217 3277.2858 + 322 -154.2583431365 0.117E-03 0.3143899266 0.0114846775 3296.1378 + 323 -154.2583343754 0.117E-03 0.3143412235 0.0114830475 3314.7940 + 342 -154.2583544972 0.113E-03 0.3144195423 0.0114878400 3345.2751 + 352 -154.2583883738 0.112E-03 0.3145974438 0.0114944671 3352.2851 + 357 -154.2583730546 0.112E-03 0.3145229520 0.0114913306 3379.2581 +========== ================= =========== =============== =============== ================= + n_d = 5983611 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.081516 GB ] [ VIRT MEM : 16.010658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10574.662600 s ] [ CPU TIME: 733865.565018 s ] <<<<< .. + +* Number of generators 5864658 + +.. >>>>> [ RES MEM : 13.081516 GB ] [ VIRT MEM : 16.010658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10574.675447 s ] [ CPU TIME: 733865.577778 s ] <<<<< .. + +* Number of selectors 5864658 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9026809178972053 + +Summary at N_det = 5983611 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19952150 +# PT2 -0.05883450 0.00011118 +# rPT2 -0.05816632 0.00010991 +# +# E+PT2 -154.25835599 0.00011118 +# E+rPT2 -154.25768782 0.00010991 +# ============ ============================= + + N_det = 5983611 + N_states = 1 + N_sop = 252742 + + * State 1 + < S^2 > = 1.491982482279226E-010 + E = -154.199521495719 + Variance = 0.314451329033882 + PT norm = 0.107179047763488 + PT2 = -5.883449893726843E-002 + rPT2 = -5.816632213674672E-002 + E+PT2 = -154.258355994657 +/- 1.111751146146505E-004 + E+rPT2 = -154.257687817856 +/- 1.099125113168803E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.028729920099 + Vee = 148.301097868337 + Vecp = 0.000000000000000E+000 + T = 154.004640749091 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0618 -154.26387124 + -0.0658 -154.26539588 + -0.0712 -154.26613674 + -0.0769 -154.26645738 + -0.0836 -154.26721337 + -0.0923 -154.26739774 + -0.1036 -154.26815946 + =========== =================== + +* Number of unique beta determinants 952200 +* Number of unique alpha determinants 952200 + +.. >>>>> [ RES MEM : 13.118439 GB ] [ VIRT MEM : 17.690929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11296.642112 s ] [ CPU TIME: 783985.476473 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11967234 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.68405694141984 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1995214958 0.000000 0.120E-02 + 2 -154.2047486036 0.000000 0.117E-03 + 3 -154.2048657093 0.000000 0.139E-04 + 4 -154.2048852274 0.000000 0.851E-06 + 5 -154.2048874710 0.000000 0.186E-06 + 6 -154.2048879249 0.000000 0.410E-07 + 7 -154.2048880438 0.000000 0.129E-07 + 8 -154.2048880748 0.000000 0.292E-08 + 9 -154.2048880814 0.000000 0.449E-09 + 10 -154.2048880826 0.000000 0.900E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.653343 GB ] [ VIRT MEM : 31.370632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18421.230455 s ] [ CPU TIME: 1276080.875447 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.062153 GB ] [ VIRT MEM : 17.638195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18422.534621 s ] [ CPU TIME: 1276088.488310 s ] <<<<< .. + +* Energy of state 1 -154.2048880825802 +* S^2 of state 1 0.1940332067366057E-09 +* Saved determinants 11967234 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.976490 GB ] [ VIRT MEM : 15.732403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18552.228407 s ] [ CPU TIME: 1277658.496742 s ] <<<<< .. + +* Number of generators 11732889 + +.. >>>>> [ RES MEM : 11.976490 GB ] [ VIRT MEM : 15.732403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18552.254017 s ] [ CPU TIME: 1277660.310887 s ] <<<<< .. + +* Number of selectors 11732889 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2048880825802 + +.. >>>>> [ RES MEM : 13.963146 GB ] [ VIRT MEM : 17.726559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18561.420089 s ] [ CPU TIME: 1278090.423175 s ] <<<<< .. + +* Number of generators 11732889 + +.. >>>>> [ RES MEM : 13.963146 GB ] [ VIRT MEM : 17.726559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18561.444534 s ] [ CPU TIME: 1278090.447504 s ] <<<<< .. + +* Number of selectors 11732889 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11990391 +* Number of fragmented tasks 6884 +* Number of threads for PT2 72 +* Memory (Gb) 28.56096556421369 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2582546190 0.234E-02 0.2870924547 0.0103653964 893.2507 + 4 -154.2576174471 0.166E-02 0.2837001331 0.0102363544 1038.9998 + 5 -154.2583791505 0.150E-02 0.2878448387 0.0103777826 1218.9937 + 6 -154.2591296027 0.144E-02 0.2920078605 0.0105180307 1343.1914 + 7 -154.2590538318 0.116E-02 0.2921479024 0.0104787797 1490.6625 + 8 -154.2594868584 0.107E-02 0.2948095347 0.0105499957 1580.1475 + 9 -154.2592584241 0.879E-03 0.2941717543 0.0104841009 1736.6305 + 10 -154.2592422872 0.779E-03 0.2941399573 0.0104741651 1746.3986 + 12 -154.2589419122 0.671E-03 0.2921762045 0.0104297561 1839.0296 + 14 -154.2583181421 0.700E-03 0.2886795804 0.0103209680 1993.8136 + 18 -154.2580561879 0.573E-03 0.2876400733 0.0102582445 2021.9086 + 19 -154.2582196386 0.566E-03 0.2887372662 0.0102829180 2191.1807 + 20 -154.2584200525 0.609E-03 0.2898238830 0.0103218878 2227.6577 + 21 -154.2584011030 0.579E-03 0.2896643690 0.0103188505 2278.0751 + 22 -154.2584937115 0.555E-03 0.2900370116 0.0103405691 2297.8698 + 24 -154.2583231783 0.531E-03 0.2893162843 0.0103006919 2327.5252 + 26 -154.2582615316 0.485E-03 0.2890743152 0.0102852743 2366.2956 + 27 -154.2583384970 0.472E-03 0.2893480708 0.0103052511 2529.6825 + 28 -154.2584465269 0.468E-03 0.2900743446 0.0103204061 2547.2087 + 29 -154.2585250615 0.459E-03 0.2904114826 0.0103371495 2629.8927 + 30 -154.2585070479 0.444E-03 0.2902648669 0.0103354392 2722.9776 + 32 -154.2584299993 0.422E-03 0.2897994546 0.0103230003 2805.2038 + 33 -154.2585581431 0.428E-03 0.2906735270 0.0103404874 2819.8907 + 35 -154.2583741769 0.418E-03 0.2896351362 0.0103087071 2822.0400 + 36 -154.2582862353 0.415E-03 0.2891904881 0.0102910145 2995.4134 + 41 -154.2582600983 0.379E-03 0.2890180436 0.0102875325 3012.3827 + 42 -154.2582662713 0.374E-03 0.2890554063 0.0102886126 3085.1295 + 43 -154.2581857721 0.374E-03 0.2887296928 0.0102701932 3119.6936 + 44 -154.2581871502 0.362E-03 0.2887363172 0.0102700070 3139.7489 + 45 -154.2582098764 0.354E-03 0.2889066676 0.0102726692 3248.9847 + 54 -154.2587164619 0.400E-03 0.2916172866 0.0103695907 3310.2107 + 58 -154.2587738502 0.370E-03 0.2919267801 0.0103806392 3337.9346 + 60 -154.2587646368 0.365E-03 0.2919107290 0.0103775462 3348.5128 + 63 -154.2588975272 0.360E-03 0.2927174955 0.0104004176 3354.8176 + 64 -154.2588580267 0.357E-03 0.2925819837 0.0103904249 3372.7506 + 67 -154.2588384008 0.347E-03 0.2925017463 0.0103861247 3377.7668 + 68 -154.2589536657 0.361E-03 0.2931125747 0.0104085225 3433.6548 + 69 -154.2589379510 0.356E-03 0.2930901435 0.0104035534 3493.2771 + 75 -154.2590112509 0.343E-03 0.2935588300 0.0104148060 3503.5714 + 76 -154.2590080949 0.339E-03 0.2935200283 0.0104149695 3518.5447 + 77 -154.2590124366 0.334E-03 0.2935418984 0.0104159003 3573.5105 + 80 -154.2589666448 0.314E-03 0.2932158293 0.0104092386 3591.8866 + 81 -154.2590009840 0.312E-03 0.2933764168 0.0104165993 3617.5176 + 82 -154.2590273764 0.309E-03 0.2935042167 0.0104223256 3646.9347 + 84 -154.2590000903 0.305E-03 0.2933874646 0.0104158427 3661.4738 + 86 -154.2590223633 0.304E-03 0.2935451591 0.0104189483 3697.4887 + 87 -154.2590072859 0.301E-03 0.2934179553 0.0104176183 3717.0399 + 89 -154.2590989682 0.301E-03 0.2939079488 0.0104349821 3741.4768 + 92 -154.2591454918 0.293E-03 0.2942054766 0.0104428860 3802.3131 + 96 -154.2592500072 0.285E-03 0.2948033221 0.0104614454 3807.4532 + 98 -154.2592373658 0.277E-03 0.2947573519 0.0104582630 3823.3886 + 100 -154.2592341302 0.274E-03 0.2947929537 0.0104559682 3851.1599 + 103 -154.2591951592 0.267E-03 0.2945641343 0.0104496619 3858.4436 + 104 -154.2591776503 0.265E-03 0.2944823877 0.0104460758 3890.8486 + 105 -154.2591837568 0.263E-03 0.2945116660 0.0104473328 3927.9957 + 107 -154.2591617938 0.259E-03 0.2943857732 0.0104431251 3930.7290 + 109 -154.2591916784 0.256E-03 0.2945551862 0.0104484277 3946.2856 + 111 -154.2591484799 0.253E-03 0.2943069946 0.0104408848 3964.5186 + 112 -154.2591215782 0.252E-03 0.2941608939 0.0104357078 3990.8296 + 113 -154.2591705162 0.254E-03 0.2943934029 0.0104458847 4005.7976 + 114 -154.2591915924 0.253E-03 0.2945076541 0.0104498136 4011.7407 + 115 -154.2591888500 0.251E-03 0.2944642327 0.0104501894 4039.4986 + 119 -154.2592181226 0.244E-03 0.2946099064 0.0104561868 4059.0609 + 120 -154.2592019770 0.243E-03 0.2945097424 0.0104534523 4084.4658 + 123 -154.2592076289 0.238E-03 0.2945517674 0.0104544106 4106.0079 + 125 -154.2591824701 0.236E-03 0.2944221439 0.0104495842 4199.7900 + 128 -154.2591792500 0.235E-03 0.2944342754 0.0104480560 4227.8828 + 129 -154.2591712873 0.233E-03 0.2944033118 0.0104461001 4252.8146 + 136 -154.2592076478 0.226E-03 0.2945783338 0.0104535748 4263.0386 + 137 -154.2591797139 0.224E-03 0.2944012025 0.0104492093 4329.6845 + 143 -154.2591215046 0.219E-03 0.2940423989 0.0104394889 4358.7207 + 145 -154.2591333290 0.216E-03 0.2941096104 0.0104417184 4372.8318 + 146 -154.2591277063 0.214E-03 0.2940576931 0.0104412963 4374.7677 + 148 -154.2591142305 0.212E-03 0.2939665328 0.0104395024 4419.1158 + 149 -154.2591079187 0.211E-03 0.2938863730 0.0104401938 4454.6376 + 153 -154.2590577668 0.209E-03 0.2936093122 0.0104311859 4476.9908 + 155 -154.2590195016 0.208E-03 0.2933981834 0.0104240824 4485.5554 + 156 -154.2590193156 0.205E-03 0.2934401710 0.0104227476 4511.8060 + 158 -154.2590351641 0.204E-03 0.2934645755 0.0104276312 4555.0975 + 160 -154.2590620562 0.203E-03 0.2936125725 0.0104326847 4557.3633 + 161 -154.2590581010 0.202E-03 0.2935667604 0.0104326992 4602.5758 + 167 -154.2590413580 0.195E-03 0.2934661480 0.0104300505 4607.2446 + 168 -154.2590378104 0.194E-03 0.2934340619 0.0104298058 4618.5629 + 169 -154.2590208722 0.193E-03 0.2933525265 0.0104263123 4621.7362 + 170 -154.2590483525 0.194E-03 0.2934926880 0.0104318022 4665.0767 + 172 -154.2590247118 0.191E-03 0.2933708440 0.0104271682 4689.7772 + 174 -154.2590536440 0.191E-03 0.2935055341 0.0104333423 4709.0797 + 175 -154.2590228181 0.192E-03 0.2933347148 0.0104277468 4755.0847 + 181 -154.2590031314 0.187E-03 0.2932236771 0.0104241559 4783.5597 + 184 -154.2590235889 0.184E-03 0.2933641915 0.0104271443 4786.0950 + 186 -154.2590563801 0.181E-03 0.2934918038 0.0104351576 4799.3713 + 187 -154.2590508057 0.181E-03 0.2934625954 0.0104340018 4809.0940 + 188 -154.2590604880 0.180E-03 0.2934932370 0.0104366745 4812.4379 + 189 -154.2590676526 0.179E-03 0.2935736874 0.0104368361 4820.7726 + 190 -154.2590767469 0.178E-03 0.2936336785 0.0104381384 4847.8444 + 191 -154.2590834227 0.178E-03 0.2936708919 0.0104394457 4851.9257 + 193 -154.2590754772 0.176E-03 0.2936363883 0.0104375752 4894.1377 + 195 -154.2590669902 0.174E-03 0.2935998943 0.0104356226 4897.4149 + 197 -154.2590690753 0.172E-03 0.2936008884 0.0104364717 4936.1888 + 198 -154.2590523403 0.172E-03 0.2934968616 0.0104336170 4956.2276 + 209 -154.2590253985 0.172E-03 0.2933532046 0.0104287246 4998.0547 + 212 -154.2590566778 0.170E-03 0.2935064514 0.0104351486 5017.8151 + 214 -154.2590610003 0.169E-03 0.2935626940 0.0104349484 5037.9844 + 217 -154.2590513320 0.167E-03 0.2935192847 0.0104328546 5044.3536 + 218 -154.2590622283 0.166E-03 0.2935844033 0.0104346557 5080.5475 + 222 -154.2590649485 0.164E-03 0.2936060111 0.0104350375 5109.7900 + 226 -154.2590943146 0.162E-03 0.2937948056 0.0104396387 5131.6367 + 231 -154.2590526577 0.161E-03 0.2935736525 0.0104316640 5207.0751 + 235 -154.2590687829 0.159E-03 0.2936695272 0.0104345241 5230.5569 + 245 -154.2591281287 0.155E-03 0.2939838934 0.0104462831 5252.3948 + 251 -154.2591158524 0.152E-03 0.2939068584 0.0104441892 5258.8233 + 253 -154.2591150205 0.151E-03 0.2939010484 0.0104439991 5261.2177 + 254 -154.2591250789 0.151E-03 0.2939565176 0.0104458167 5290.1288 + 256 -154.2591454445 0.151E-03 0.2940546457 0.0104500080 5313.4099 + 259 -154.2591567660 0.148E-03 0.2941357266 0.0104515241 5334.7438 + 263 -154.2591438667 0.147E-03 0.2940884625 0.0104485042 5348.4579 + 266 -154.2591288382 0.146E-03 0.2940112286 0.0104454744 5375.2537 + 268 -154.2591176092 0.145E-03 0.2939417514 0.0104434421 5404.6286 + 272 -154.2591543923 0.145E-03 0.2941290773 0.0104505826 5420.1717 + 275 -154.2591526004 0.143E-03 0.2941422489 0.0104496995 5424.2798 + 277 -154.2591488994 0.142E-03 0.2941241936 0.0104490564 5433.6526 + 279 -154.2591695404 0.143E-03 0.2942359843 0.0104529135 5435.6916 + 280 -154.2591688651 0.143E-03 0.2942371608 0.0104527047 5465.8410 + 287 -154.2592198129 0.141E-03 0.2944556456 0.0104643059 5472.7062 + 288 -154.2592153199 0.140E-03 0.2944326620 0.0104634368 5484.2495 + 290 -154.2592320762 0.140E-03 0.2945252126 0.0104665349 5507.9178 + 292 -154.2592394937 0.141E-03 0.2945588506 0.0104680254 5519.0025 + 296 -154.2592348494 0.139E-03 0.2945212234 0.0104675490 5528.9138 + 297 -154.2592317685 0.139E-03 0.2945065852 0.0104668548 5545.0419 + 299 -154.2592485059 0.138E-03 0.2945872034 0.0104702988 5589.9392 + 305 -154.2592373810 0.137E-03 0.2945311826 0.0104679245 5591.2404 + 307 -154.2592371432 0.135E-03 0.2945296597 0.0104677995 5626.2610 + 311 -154.2592365802 0.135E-03 0.2945330132 0.0104674644 5633.9178 + 313 -154.2592325156 0.134E-03 0.2945139554 0.0104665341 5644.1436 + 316 -154.2592370105 0.133E-03 0.2945418758 0.0104673020 5684.6296 + 322 -154.2592324910 0.131E-03 0.2945338425 0.0104658317 5687.0315 + 324 -154.2592145944 0.131E-03 0.2944465139 0.0104622359 5699.0706 + 327 -154.2592093044 0.129E-03 0.2943915258 0.0104619576 5719.0648 + 328 -154.2592113098 0.129E-03 0.2943945204 0.0104625793 5740.8799 + 331 -154.2592003193 0.128E-03 0.2943440340 0.0104601895 5743.6965 + 338 -154.2592122412 0.128E-03 0.2943983677 0.0104626480 5761.7786 + 342 -154.2592077403 0.128E-03 0.2943887099 0.0104614045 5800.9526 + 343 -154.2592091332 0.127E-03 0.2943964045 0.0104617127 5804.4368 + 346 -154.2591974538 0.126E-03 0.2943354383 0.0104595076 5826.2989 + 351 -154.2592201701 0.126E-03 0.2944320248 0.0104646379 5827.3507 + 352 -154.2592204145 0.126E-03 0.2944342867 0.0104646764 5883.6876 + 362 -154.2592275873 0.124E-03 0.2944855329 0.0104655889 5941.0066 + 379 -154.2592738075 0.121E-03 0.2947638272 0.0104733989 5958.0449 + 380 -154.2592753755 0.121E-03 0.2947740004 0.0104736309 5983.5036 + 388 -154.2592781586 0.120E-03 0.2947844600 0.0104742587 6020.1720 + 389 -154.2592831635 0.119E-03 0.2948137882 0.0104751153 6057.0948 + 403 -154.2592461041 0.116E-03 0.2945838294 0.0104690236 6086.5726 + 405 -154.2592539687 0.116E-03 0.2946214485 0.0104705904 6100.6476 + 406 -154.2592464431 0.116E-03 0.2945774727 0.0104692397 6102.4026 + 421 -154.2592856901 0.113E-03 0.2948391261 0.0104750692 6136.9000 + 423 -154.2592864748 0.113E-03 0.2948450339 0.0104751271 6143.5598 + 426 -154.2592847800 0.112E-03 0.2948291329 0.0104749536 6163.6227 + 430 -154.2592885611 0.111E-03 0.2948551616 0.0104754044 6177.7779 + 432 -154.2592743296 0.111E-03 0.2947802352 0.0104726775 6185.9836 + 437 -154.2592934998 0.110E-03 0.2948806545 0.0104763284 6192.9376 + 440 -154.2592748678 0.109E-03 0.2947890963 0.0104725353 6221.0340 + 441 -154.2592824633 0.109E-03 0.2948291669 0.0104739925 6255.0207 + 452 -154.2592503362 0.107E-03 0.2946551611 0.0104679565 6256.0223 + 456 -154.2592436254 0.106E-03 0.2946116493 0.0104668660 6280.3255 + 473 -154.2592628136 0.106E-03 0.2947354941 0.0104698907 6304.0959 + 474 -154.2592595688 0.106E-03 0.2947254523 0.0104690635 6311.0025 + 479 -154.2592366743 0.105E-03 0.2946065144 0.0104646505 6337.8641 +========== ================= =========== =============== =============== ================= + n_d = 11967234 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.466942 GB ] [ VIRT MEM : 20.416561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24943.538031 s ] [ CPU TIME: 1729251.445148 s ] <<<<< .. + +* Number of generators 11732889 + +.. >>>>> [ RES MEM : 17.466942 GB ] [ VIRT MEM : 20.416561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24943.563380 s ] [ CPU TIME: 1729251.470381 s ] <<<<< .. + +* Number of selectors 11732889 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9101612252805961 + +Summary at N_det = 11967234 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20488808 +# PT2 -0.05434666 0.00010455 +# rPT2 -0.05378385 0.00010347 +# +# E+PT2 -154.25923475 0.00010455 +# E+rPT2 -154.25867194 0.00010347 +# ============ ============================= + + N_det = 11967234 + N_states = 1 + N_sop = 442538 + + * State 1 + < S^2 > = 1.940332067366057E-010 + E = -154.204888082580 + Variance = 0.294596037402438 + PT norm = 0.102295006547076 + PT2 = -5.434666250095626E-002 + rPT2 = -5.378385382089914E-002 + E+PT2 = -154.259234745081 +/- 1.045489597686166E-004 + E+rPT2 = -154.258671936401 +/- 1.034662610463596E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.033040186468 + Vee = 148.289257464164 + Vecp = 0.000000000000000E+000 + T = 154.015424832772 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0582 -154.27074953 + -0.0618 -154.26790987 + -0.0658 -154.26723209 + -0.0712 -154.26702051 + -0.0769 -154.26696768 + -0.0836 -154.26739588 + -0.0923 -154.26749265 + =========== =================== + +* Number of unique beta determinants 1521039 +* Number of unique alpha determinants 1521039 + +.. >>>>> [ RES MEM : 17.975170 GB ] [ VIRT MEM : 23.519638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27876.616777 s ] [ CPU TIME: 1933597.411262 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 23934484 +* Number of threads for diagonalization 72 +* Memory(Gb) 36.23550263047218 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2048880845 0.000000 0.154E-02 + 2 -154.2117557020 0.000000 0.194E-03 + 3 -154.2119433334 0.000000 0.214E-04 + 4 -154.2119755695 0.000000 0.161E-05 + 5 -154.2119798652 0.000000 0.358E-06 + 6 -154.2119807663 0.000000 0.636E-07 + 7 -154.2119809587 0.000000 0.168E-07 + 8 -154.2119810008 0.000000 0.382E-08 + 9 -154.2119810097 0.000000 0.731E-09 + 10 -154.2119810116 0.000000 0.144E-09 + 11 -154.2119810120 0.000000 0.318E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 42.236958 GB ] [ VIRT MEM : 50.982544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59939.842682 s ] [ CPU TIME: 4161682.346280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.806393 GB ] [ VIRT MEM : 23.340923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59942.426023 s ] [ CPU TIME: 4161690.084003 s ] <<<<< .. + +* Energy of state 1 -154.2119810120176 +* S^2 of state 1 0.2759766824144441E-10 +* Saved determinants 23934484 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.065170 GB ] [ VIRT MEM : 23.605446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60203.021974 s ] [ CPU TIME: 4164734.293456 s ] <<<<< .. + +* Number of generators 23500458 + +.. >>>>> [ RES MEM : 18.065170 GB ] [ VIRT MEM : 23.605446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60203.074882 s ] [ CPU TIME: 4164738.094196 s ] <<<<< .. + +* Number of selectors 23500458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2119810120176 + +.. >>>>> [ RES MEM : 21.770493 GB ] [ VIRT MEM : 26.030479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60221.281951 s ] [ CPU TIME: 4165492.420809 s ] <<<<< .. + +* Number of generators 23500458 + +.. >>>>> [ RES MEM : 21.770493 GB ] [ VIRT MEM : 26.030479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60221.332542 s ] [ CPU TIME: 4165492.471225 s ] <<<<< .. + +* Number of selectors 23500458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 23761629 +* Number of fragmented tasks 7027 +* Number of threads for PT2 72 +* Memory (Gb) 29.77129459999502 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2591977482 0.211E-03 0.2600843941 0.0089575649 1455.1554 + 4 -154.2590428544 0.188E-03 0.2593884682 0.0089208980 1809.4367 + 5 -154.2592142305 0.202E-03 0.2601807992 0.0089636986 2038.9886 + 6 -154.2584049979 0.868E-03 0.2559018776 0.0088097013 2300.3642 + 7 -154.2582468186 0.663E-03 0.2557267801 0.0087479838 2585.0817 + 8 -154.2580240223 0.610E-03 0.2545185672 0.0087086353 2845.7994 + 9 -154.2584742420 0.700E-03 0.2563166779 0.0088158871 3137.9387 + 12 -154.2592233308 0.830E-03 0.2607737735 0.0089440621 3280.7629 + 14 -154.2596636240 0.777E-03 0.2629837554 0.0090321843 3453.6675 + 15 -154.2596827806 0.698E-03 0.2631700191 0.0090327599 3663.7894 + 17 -154.2595435078 0.672E-03 0.2620632593 0.0090178636 3681.8448 + 18 -154.2593820538 0.654E-03 0.2614633425 0.0089782629 3708.9155 + 19 -154.2594342148 0.620E-03 0.2619271105 0.0089809540 3889.9963 + 20 -154.2591743687 0.625E-03 0.2604432077 0.0089336988 4178.2533 + 24 -154.2592439244 0.531E-03 0.2612835340 0.0089306928 4323.3710 + 26 -154.2591605640 0.495E-03 0.2609541954 0.0089112217 4391.8897 + 27 -154.2591620766 0.476E-03 0.2608314977 0.0089147552 4533.5224 + 28 -154.2590810112 0.466E-03 0.2602907993 0.0089035200 4722.1980 + 29 -154.2592310928 0.474E-03 0.2612330583 0.0089278872 4755.1989 + 30 -154.2592081172 0.473E-03 0.2610827540 0.0089250887 4864.9965 + 32 -154.2593101547 0.458E-03 0.2616196287 0.0089459199 5057.4537 + 34 -154.2594990419 0.474E-03 0.2627309965 0.0089804612 5214.6480 + 36 -154.2597791768 0.497E-03 0.2642406678 0.0090328139 5251.7322 + 37 -154.2597489243 0.484E-03 0.2640619042 0.0090274679 5354.6579 + 39 -154.2598170407 0.463E-03 0.2643060738 0.0090429824 5373.6509 + 40 -154.2598414223 0.452E-03 0.2645169182 0.0090451831 5438.2655 + 42 -154.2598096211 0.438E-03 0.2643250716 0.0090401107 5607.8770 + 44 -154.2596865348 0.426E-03 0.2635563060 0.0090200734 5624.9795 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6459.8654 + 75 -154.2596656901 0.287E-03 0.2636087475 0.0090098098 6547.7574 + 77 -154.2596165985 0.282E-03 0.2633359846 0.0090011941 6566.8725 + 78 -154.2596199730 0.280E-03 0.2633212757 0.0090027845 6595.5972 + 80 -154.2595948076 0.276E-03 0.2631931889 0.0089978273 6666.1695 + 82 -154.2596209795 0.269E-03 0.2632744889 0.0090044999 6668.2835 + 83 -154.2596361609 0.266E-03 0.2633606794 0.0090071347 6672.2514 + 84 -154.2595895479 0.267E-03 0.2630795833 0.0089991944 6709.5577 + 85 -154.2596352128 0.268E-03 0.2633925909 0.0090057371 6717.2534 + 86 -154.2597103973 0.275E-03 0.2638007593 0.0090197217 6790.6282 + 87 -154.2597275530 0.272E-03 0.2638575733 0.0090239471 6809.5494 + 89 -154.2597109526 0.267E-03 0.2638064125 0.0090196173 6885.7997 + 91 -154.2596903143 0.262E-03 0.2637365225 0.0090150001 6890.4846 + 92 -154.2596957890 0.259E-03 0.2637568294 0.0090161666 6919.1604 + 93 -154.2596755329 0.257E-03 0.2636507217 0.0090121751 6991.7656 + 95 -154.2596767259 0.251E-03 0.2636693763 0.0090120878 6992.9655 + 96 -154.2596950964 0.249E-03 0.2637688792 0.0090154046 7054.3389 + 97 -154.2597345715 0.250E-03 0.2640091026 0.0090221032 7069.9645 + 98 -154.2597277046 0.248E-03 0.2639885750 0.0090202996 7079.0582 + 100 -154.2596625396 0.246E-03 0.2636443075 0.0090075965 7108.2374 + 103 -154.2597204032 0.244E-03 0.2639161254 0.0090195128 7119.3364 + 104 -154.2597236167 0.242E-03 0.2639250081 0.0090205081 7165.0221 + 105 -154.2597275686 0.240E-03 0.2639747572 0.0090204160 7227.0716 + 107 -154.2597857534 0.237E-03 0.2643402370 0.0090298418 7271.2095 + 111 -154.2598272342 0.231E-03 0.2646082655 0.0090362906 7300.6318 + 113 -154.2598329399 0.227E-03 0.2646255366 0.0090376293 7361.9377 + 114 -154.2598380145 0.225E-03 0.2645849959 0.0090405459 7492.8844 + 120 -154.2597782960 0.218E-03 0.2642223914 0.0090303370 7514.5754 + 123 -154.2598200361 0.215E-03 0.2644484252 0.0090383020 7635.8027 + 125 -154.2598237402 0.212E-03 0.2644438152 0.0090398053 7637.8124 + 126 -154.2598090106 0.211E-03 0.2643532830 0.0090372514 7690.5903 + 128 -154.2598141121 0.211E-03 0.2643813121 0.0090381201 7730.4316 + 129 -154.2598148662 0.209E-03 0.2644125144 0.0090375089 7750.5594 + 131 -154.2598289747 0.207E-03 0.2644489647 0.0090413015 7781.5185 + 134 -154.2598241328 0.203E-03 0.2643930617 0.0090412530 7815.0483 + 136 -154.2598060619 0.201E-03 0.2643002497 0.0090377380 7840.0065 + 137 -154.2598266067 0.201E-03 0.2644151636 0.0090415343 7917.4986 + 138 -154.2598331099 0.199E-03 0.2644532468 0.0090426743 7933.0934 + 142 -154.2598469186 0.197E-03 0.2645313473 0.0090451575 7966.6628 + 143 -154.2598567021 0.196E-03 0.2645789734 0.0090474404 7992.8674 + 144 -154.2598900080 0.197E-03 0.2647861475 0.0090529155 8033.8599 + 145 -154.2598758137 0.197E-03 0.2646816609 0.0090508871 8115.7204 + 151 -154.2598495119 0.189E-03 0.2645151642 0.0090466499 8125.4227 + 152 -154.2598644551 0.188E-03 0.2646172156 0.0090489477 8217.7125 + 154 -154.2598684363 0.186E-03 0.2646301171 0.0090500072 8271.5994 + 156 -154.2599037575 0.185E-03 0.2648292569 0.0090564851 8356.3184 + 160 -154.2599319287 0.184E-03 0.2650048115 0.0090610324 8369.9384 + 163 -154.2599055942 0.181E-03 0.2648434799 0.0090563988 8404.0505 + 165 -154.2598985008 0.179E-03 0.2648021258 0.0090551694 8434.9524 + 167 -154.2599027785 0.177E-03 0.2648195014 0.0090562100 8485.0292 + 169 -154.2598567322 0.175E-03 0.2645932790 0.0090469745 8497.7728 + 170 -154.2598702280 0.175E-03 0.2646767296 0.0090491375 8521.2785 + 171 -154.2598738385 0.174E-03 0.2646889062 0.0090500439 8572.0376 + 172 -154.2598810994 0.173E-03 0.2647252555 0.0090514729 8613.8644 + 174 -154.2598883211 0.171E-03 0.2647572003 0.0090530795 8649.3864 + 176 -154.2599054356 0.168E-03 0.2648553442 0.0090560000 8723.1146 + 181 -154.2598954373 0.167E-03 0.2647626245 0.0090553136 8737.0974 + 182 -154.2598951886 0.166E-03 0.2647648848 0.0090550974 8759.9574 + 185 -154.2598650129 0.166E-03 0.2645815454 0.0090498488 8811.8975 + 189 -154.2598510499 0.164E-03 0.2645371748 0.0090463752 8906.4655 + 191 -154.2598373211 0.163E-03 0.2644730202 0.0090434945 8936.6614 + 194 -154.2598175973 0.161E-03 0.2643720384 0.0090398016 8939.9904 + 195 -154.2598151882 0.160E-03 0.2643627494 0.0090392778 8962.4065 + 196 -154.2598025992 0.160E-03 0.2642897617 0.0090370612 9065.0430 + 205 -154.2597910028 0.157E-03 0.2641752857 0.0090362519 9097.5774 + 207 -154.2597914992 0.156E-03 0.2641687540 0.0090366990 9098.6504 + 208 -154.2597999005 0.155E-03 0.2642193111 0.0090381508 9102.0445 + 210 -154.2597944908 0.154E-03 0.2642091331 0.0090366174 9108.8625 + 214 -154.2598043268 0.152E-03 0.2642366884 0.0090394837 9177.7477 + 215 -154.2598167270 0.152E-03 0.2643219174 0.0090412270 9204.8110 + 218 -154.2598095902 0.152E-03 0.2642832364 0.0090399825 9257.7336 + 220 -154.2598166183 0.151E-03 0.2643253964 0.0090411120 9285.4714 + 221 -154.2598252755 0.150E-03 0.2643786378 0.0090424998 9299.6804 + 224 -154.2598455853 0.149E-03 0.2645125234 0.0090457773 9359.8454 + 226 -154.2598593381 0.148E-03 0.2645738701 0.0090488376 9394.9794 + 229 -154.2598964316 0.148E-03 0.2647875613 0.0090554019 9407.0985 + 231 -154.2598967264 0.149E-03 0.2648161436 0.0090547968 9431.2155 + 232 -154.2599065061 0.149E-03 0.2648712975 0.0090565842 9473.5804 + 237 -154.2599228096 0.148E-03 0.2649262072 0.0090605719 9492.6675 + 239 -154.2599517907 0.149E-03 0.2650734463 0.0090663300 9511.8174 + 241 -154.2599457608 0.149E-03 0.2650379547 0.0090652571 9523.7921 + 242 -154.2599356117 0.149E-03 0.2649845283 0.0090633230 9613.2004 + 247 -154.2599237906 0.146E-03 0.2649239187 0.0090610664 9616.6924 + 248 -154.2599303601 0.145E-03 0.2649570630 0.0090622793 9648.6534 + 251 -154.2599337405 0.143E-03 0.2649694982 0.0090632316 9672.8965 + 253 -154.2599098497 0.143E-03 0.2648274626 0.0090590923 9686.7834 + 257 -154.2599439436 0.143E-03 0.2650184703 0.0090651742 9707.0305 + 258 -154.2599413711 0.142E-03 0.2650094077 0.0090645771 9764.5914 + 259 -154.2599382377 0.142E-03 0.2649999454 0.0090637948 9802.1914 + 260 -154.2599231284 0.142E-03 0.2649244734 0.0090608039 9808.8474 + 263 -154.2599471803 0.142E-03 0.2650397313 0.0090657014 9827.3974 + 265 -154.2599487550 0.142E-03 0.2650482092 0.0090659182 9853.6675 + 266 -154.2599556135 0.142E-03 0.2650851071 0.0090672243 9881.5444 + 267 -154.2599574806 0.141E-03 0.2650914264 0.0090676880 9904.1635 + 270 -154.2599574110 0.140E-03 0.2651101719 0.0090669931 9916.0715 + 271 -154.2599578581 0.140E-03 0.2651046039 0.0090672547 9930.2386 + 272 -154.2599628127 0.140E-03 0.2651292763 0.0090682992 9971.3244 + 277 -154.2599738569 0.137E-03 0.2652059924 0.0090699767 9999.7116 + 280 -154.2599587957 0.136E-03 0.2651256080 0.0090671257 10006.1415 + 281 -154.2599582935 0.135E-03 0.2651014658 0.0090677295 10022.6374 + 282 -154.2599528316 0.134E-03 0.2650660714 0.0090667957 10039.8714 + 287 -154.2599474013 0.132E-03 0.2650571310 0.0090652531 10063.1695 + 288 -154.2599419566 0.132E-03 0.2650375671 0.0090640679 10113.3690 + 293 -154.2599400815 0.130E-03 0.2650375505 0.0090632537 10140.6908 + 294 -154.2599514732 0.130E-03 0.2651033562 0.0090652631 10152.8743 + 296 -154.2599408279 0.130E-03 0.2650266444 0.0090638498 10158.2394 + 297 -154.2599310041 0.130E-03 0.2649789583 0.0090618885 10192.9257 + 299 -154.2599398330 0.129E-03 0.2650198842 0.0090637993 10257.0514 + 302 -154.2599404903 0.128E-03 0.2650301215 0.0090637468 10264.5135 + 306 -154.2599581835 0.129E-03 0.2651456202 0.0090665957 10280.1266 + 310 -154.2599619003 0.128E-03 0.2651697234 0.0090671725 10291.7660 + 311 -154.2599610724 0.128E-03 0.2651698259 0.0090668857 10355.1107 + 313 -154.2599832155 0.127E-03 0.2652990929 0.0090707484 10361.7299 + 316 -154.2599599235 0.127E-03 0.2651679035 0.0090665265 10516.4395 + 335 -154.2599989323 0.121E-03 0.2653901995 0.0090736128 10595.5658 + 343 -154.2600205337 0.119E-03 0.2655205272 0.0090774417 10674.5756 + 356 -154.2600131323 0.116E-03 0.2654241821 0.0090776062 10727.3396 + 357 -154.2600051409 0.116E-03 0.2653847409 0.0090760238 10745.4594 + 362 -154.2600013757 0.115E-03 0.2653782999 0.0090748613 10754.2604 + 364 -154.2599896881 0.115E-03 0.2653241725 0.0090725344 10773.6925 + 367 -154.2599859546 0.114E-03 0.2652971891 0.0090719970 10778.4402 + 368 -154.2599797207 0.114E-03 0.2652705490 0.0090706010 10799.0825 + 370 -154.2599778287 0.114E-03 0.2652636073 0.0090701659 10800.6524 + 371 -154.2599760197 0.113E-03 0.2652611648 0.0090696270 10814.7864 + 373 -154.2599815880 0.113E-03 0.2652899104 0.0090706999 10898.6514 + 379 -154.2600013534 0.112E-03 0.2654229351 0.0090737112 10918.1674 + 382 -154.2599968787 0.112E-03 0.2653933700 0.0090730856 10929.1414 + 384 -154.2599984171 0.111E-03 0.2654019858 0.0090733366 10938.5474 + 386 -154.2599965869 0.110E-03 0.2653878058 0.0090731776 10964.0335 + 387 -154.2599848652 0.111E-03 0.2653245703 0.0090709489 10968.1660 + 389 -154.2599733087 0.111E-03 0.2652566540 0.0090688936 10974.2104 + 392 -154.2599525211 0.110E-03 0.2651440964 0.0090648426 10982.6591 + 393 -154.2599432779 0.110E-03 0.2650970363 0.0090630316 11056.3734 + 398 -154.2599337190 0.109E-03 0.2650373333 0.0090614918 11059.8386 + 401 -154.2599371183 0.109E-03 0.2650546484 0.0090622555 11076.7104 + 403 -154.2599306321 0.108E-03 0.2650242699 0.0090609220 11103.4071 + 406 -154.2599306366 0.108E-03 0.2650161170 0.0090610877 11124.8404 + 410 -154.2599385287 0.108E-03 0.2650451264 0.0090629690 11188.2365 + 423 -154.2599586983 0.107E-03 0.2651913253 0.0090656965 11227.8244 + 424 -154.2599672717 0.107E-03 0.2652414909 0.0090671882 11262.4615 + 430 -154.2599860082 0.107E-03 0.2653451053 0.0090706423 11267.0985 + 433 -154.2599943250 0.107E-03 0.2654057511 0.0090718034 11280.6785 + 437 -154.2599882078 0.107E-03 0.2653765932 0.0090705036 11319.8926 + 441 -154.2599821762 0.106E-03 0.2653507642 0.0090691602 11355.2602 + 452 -154.2599623881 0.104E-03 0.2652453626 0.0090654344 11411.8684 + 455 -154.2599724802 0.103E-03 0.2653148206 0.0090668393 11424.3034 + 459 -154.2599817267 0.103E-03 0.2653711908 0.0090684701 11466.4297 + 472 -154.2600026646 0.101E-03 0.2654794782 0.0090724926 11472.4956 + 474 -154.2599950612 0.101E-03 0.2654364525 0.0090711517 11508.8564 + 475 -154.2599957832 0.100E-03 0.2654424713 0.0090712280 11530.2801 + 482 -154.2599996889 0.990E-04 0.2654510363 0.0090722763 11588.3357 + 490 -154.2599942247 0.979E-04 0.2654350625 0.0090708274 11591.6595 + 491 -154.2599985957 0.978E-04 0.2654656030 0.0090714417 11596.5387 + 492 -154.2600042330 0.978E-04 0.2654958405 0.0090724741 11632.0781 + 495 -154.2600012017 0.974E-04 0.2654739023 0.0090720583 11679.2564 + 511 -154.2600100697 0.958E-04 0.2655159492 0.0090739118 11698.2554 + 512 -154.2600076492 0.956E-04 0.2654998460 0.0090735466 11762.4411 +========== ================= =========== =============== =============== ================= + n_d = 23934484 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.100105 GB ] [ VIRT MEM : 29.283485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72077.538212 s ] [ CPU TIME: 5004271.628322 s ] <<<<< .. + +* Number of generators 23500458 + +.. >>>>> [ RES MEM : 26.100105 GB ] [ VIRT MEM : 29.283485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72077.588763 s ] [ CPU TIME: 5004271.678704 s ] <<<<< .. + +* Number of selectors 23500458 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9206334718764566 + +Summary at N_det = 23934484 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.21198101 +# PT2 -0.04801710 0.00009372 +# rPT2 -0.04758542 0.00009288 +# +# E+PT2 -154.25999811 0.00009372 +# E+rPT2 -154.25956643 0.00009288 +# ============ ============================= + + N_det = 23934484 + N_states = 1 + N_sop = 860366 + + * State 1 + < S^2 > = 2.759766824144441E-011 + E = -154.211981012018 + Variance = 0.265452013471100 + PT norm = 9.524510220830852E-002 + PT2 = -4.801709540521643E-002 + rPT2 = -4.758541812265867E-002 + E+PT2 = -154.259998107423 +/- 9.372296769603652E-005 + E+rPT2 = -154.259566430140 +/- 9.288039119975226E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.036173852433 + Vee = 148.271471537820 + Vecp = 0.000000000000000E+000 + T = 154.029251495644 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0538 -154.26643346 + -0.0582 -154.26796645 + -0.0618 -154.26746934 + -0.0658 -154.26723016 + -0.0712 -154.26710341 + -0.0769 -154.26704665 + -0.0836 -154.26733687 + =========== =================== + +* Number of unique beta determinants 2471325 +* Number of unique alpha determinants 2471325 + +.. >>>>> [ RES MEM : 29.368954 GB ] [ VIRT MEM : 36.647751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84437.404609 s ] [ CPU TIME: 5858309.272205 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 47868973 +* Number of threads for diagonalization 72 +* Memory(Gb) 70.78479436784983 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2119810122 0.000000 0.187E-02 + 2 -154.2204298744 0.000000 0.276E-03 + 3 -154.2207062875 0.000000 0.292E-04 + 4 -154.2207537675 0.000000 0.236E-05 + 5 -154.2207599820 0.000000 0.484E-06 + 6 -154.2207612375 0.000000 0.892E-07 + 7 -154.2207615149 0.000000 0.238E-07 + 8 -154.2207615771 0.000000 0.603E-08 + 9 -154.2207615920 0.000000 0.128E-08 + 10 -154.2207615955 0.000000 0.281E-09 + 11 -154.2207615963 0.000000 0.692E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 77.875565 GB ] [ VIRT MEM : 91.573059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221268.770974 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.014355 GB ] [ VIRT MEM : 36.290813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221274.169641 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2207615963391 +* S^2 of state 1 0.7793935884128963E-10 +* Saved determinants 47868973 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.934216 GB ] [ VIRT MEM : 31.114632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221795.280678 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 47024507 + +.. >>>>> [ RES MEM : 27.934216 GB ] [ VIRT MEM : 31.114632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221795.386100 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 47024507 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2207615963391 + +.. >>>>> [ RES MEM : 36.251537 GB ] [ VIRT MEM : 39.450584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221834.709046 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 47024507 + +.. >>>>> [ RES MEM : 36.251537 GB ] [ VIRT MEM : 39.450584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221834.809780 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 47024507 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 47290183 +* Number of fragmented tasks 7257 +* Number of threads for PT2 72 +* Memory (Gb) 32.19165153015405 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2622289297 0.297E-02 0.2367119767 0.0075577798 2595.6491 + 4 -154.2609630758 0.243E-02 0.2298062039 0.0073260826 3039.8625 + 5 -154.2625369860 0.253E-02 0.2384902072 0.0076240925 3512.6156 + 6 -154.2626430794 0.204E-02 0.2398371365 0.0076237144 4034.4190 + 7 -154.2623748471 0.175E-02 0.2379466076 0.0075908725 4392.4097 + 8 -154.2619355351 0.158E-02 0.2354271798 0.0075165076 4878.1093 + 9 -154.2615527358 0.142E-02 0.2331136121 0.0074541062 5309.4909 + 10 -154.2616424736 0.122E-02 0.2333648801 0.0074785006 5466.5600 + 12 -154.2614787438 0.108E-02 0.2324416679 0.0074502304 5727.0388 + 13 -154.2616714952 0.101E-02 0.2332089383 0.0074930202 5876.9966 + 14 -154.2622314145 0.109E-02 0.2365148797 0.0075896540 6207.9541 + 15 -154.2619994068 0.104E-02 0.2352222113 0.0075461422 6356.4214 + 16 -154.2620216082 0.962E-03 0.2354109964 0.0075496493 6399.6005 + 17 -154.2620156018 0.903E-03 0.2354786807 0.0075454422 6688.4560 + 19 -154.2622711466 0.812E-03 0.2372213906 0.0075842094 7015.8630 + 20 -154.2621338680 0.774E-03 0.2362614036 0.0075648479 7272.6619 + 21 -154.2620826018 0.753E-03 0.2358552092 0.0075588046 7446.9750 + 22 -154.2619543631 0.729E-03 0.2350167709 0.0075390543 7498.9633 + 24 -154.2618771916 0.695E-03 0.2345741775 0.0075252551 7684.8282 + 25 -154.2619026469 0.667E-03 0.2348031928 0.0075269035 7770.3848 + 26 -154.2619844033 0.645E-03 0.2351375800 0.0075453809 7904.9064 + 27 -154.2620993426 0.632E-03 0.2357377140 0.0075672378 8195.6820 + 28 -154.2622107035 0.619E-03 0.2363228782 0.0075897360 8440.4320 + 29 -154.2621967008 0.596E-03 0.2363448751 0.0075850684 8586.9706 + 30 -154.2621876623 0.576E-03 0.2362638937 0.0075838392 8830.0320 + 31 -154.2621746705 0.558E-03 0.2360929608 0.0075844906 8932.6573 + 32 -154.2620334486 0.549E-03 0.2353116336 0.0075582819 8988.8619 + 33 -154.2620347090 0.535E-03 0.2352953967 0.0075605967 9163.5714 + 34 -154.2620172848 0.520E-03 0.2352620928 0.0075556429 9290.4436 + 35 -154.2621162632 0.515E-03 0.2356703757 0.0075775844 9491.5629 + 37 -154.2619782395 0.509E-03 0.2347788865 0.0075564976 9656.6636 + 38 -154.2620174941 0.497E-03 0.2349743513 0.0075635224 9672.4567 + 39 -154.2619035232 0.498E-03 0.2342640962 0.0075444322 9780.0319 + 41 -154.2617661311 0.477E-03 0.2334986495 0.0075194476 9848.6614 + 42 -154.2616288349 0.485E-03 0.2326911640 0.0074949482 10015.9180 + 43 -154.2616144190 0.474E-03 0.2325667105 0.0074933730 10260.4081 + 44 -154.2616332143 0.462E-03 0.2326466440 0.0074978249 10298.4108 + 45 -154.2616182967 0.453E-03 0.2325496301 0.0074951569 10514.7400 + 46 -154.2615405922 0.450E-03 0.2321480612 0.0074803366 10524.1112 + 48 -154.2614802929 0.436E-03 0.2317633245 0.0074709095 10568.8621 + 49 -154.2615047914 0.427E-03 0.2319491880 0.0074745802 10654.4727 + 50 -154.2615306023 0.420E-03 0.2320431070 0.0074808190 10743.4466 + 51 -154.2615062298 0.416E-03 0.2319238583 0.0074765799 10826.1035 + 53 -154.2615777480 0.404E-03 0.2323826232 0.0074879414 10934.5305 + 54 -154.2615866341 0.392E-03 0.2324382535 0.0074889664 11048.4920 + 58 -154.2615574266 0.384E-03 0.2321925421 0.0074856883 11097.2722 + 59 -154.2615546294 0.377E-03 0.2322174045 0.0074844141 11110.2776 + 60 -154.2615051935 0.374E-03 0.2318854875 0.0074774850 11166.0857 + 61 -154.2614822041 0.368E-03 0.2317322677 0.0074738874 11214.5271 + 62 -154.2614486252 0.363E-03 0.2316663496 0.0074634867 11248.8451 + 63 -154.2614434606 0.357E-03 0.2316946664 0.0074608316 11388.7050 + 67 -154.2615288059 0.343E-03 0.2321092105 0.0074781038 11425.9154 + 68 -154.2615262009 0.338E-03 0.2320999537 0.0074779282 11496.0033 + 69 -154.2615050465 0.334E-03 0.2319629051 0.0074745446 11584.9561 + 71 -154.2615833371 0.329E-03 0.2323972300 0.0074888968 11653.4544 + 72 -154.2615454994 0.327E-03 0.2321479738 0.0074828874 11664.3379 + 73 -154.2615161572 0.322E-03 0.2319515275 0.0074784186 11710.0317 + 74 -154.2615733976 0.322E-03 0.2322916280 0.0074882288 11824.2882 + 77 -154.2614644339 0.320E-03 0.2315821211 0.0074710969 11922.8721 + 78 -154.2614853142 0.317E-03 0.2316615820 0.0074758807 12021.8003 + 80 -154.2614269478 0.308E-03 0.2313560181 0.0074645089 12116.0099 + 81 -154.2614344956 0.304E-03 0.2313968298 0.0074664095 12130.8832 + 82 -154.2614013809 0.305E-03 0.2312312071 0.0074599110 12168.5294 + 83 -154.2613808002 0.302E-03 0.2311121894 0.0074561504 12200.2580 + 84 -154.2613992455 0.299E-03 0.2311971134 0.0074600274 12334.9601 + 85 -154.2615006612 0.313E-03 0.2317981151 0.0074774827 12339.7107 + 86 -154.2614818665 0.310E-03 0.2316876555 0.0074740124 12436.8295 + 87 -154.2614915997 0.306E-03 0.2317808298 0.0074744830 12488.3822 + 89 -154.2614802571 0.299E-03 0.2316897525 0.0074734383 12495.3488 + 90 -154.2615078968 0.297E-03 0.2318774802 0.0074775851 12560.6608 + 91 -154.2614993554 0.294E-03 0.2318352693 0.0074759696 12609.8345 + 92 -154.2615068699 0.291E-03 0.2319019466 0.0074764275 12646.4746 + 93 -154.2614888243 0.289E-03 0.2317704940 0.0074739023 12726.0629 + 95 -154.2614432548 0.285E-03 0.2315308276 0.0074652343 12784.1050 + 96 -154.2614589792 0.282E-03 0.2316152694 0.0074681442 12799.2071 + 97 -154.2614595545 0.279E-03 0.2315948463 0.0074691039 12863.0070 + 98 -154.2614663701 0.276E-03 0.2316642986 0.0074695647 12876.8088 + 100 -154.2614572087 0.269E-03 0.2315877429 0.0074682618 12920.0412 + 101 -154.2614860437 0.268E-03 0.2317574552 0.0074733264 12962.3555 + 103 -154.2615002999 0.269E-03 0.2318450567 0.0074757001 13060.0000 + 104 -154.2614856116 0.267E-03 0.2317404505 0.0074737495 13188.6132 + 105 -154.2614768413 0.264E-03 0.2316847168 0.0074722170 13224.9223 + 106 -154.2614545335 0.263E-03 0.2315750741 0.0074679299 13235.4274 + 109 -154.2614203745 0.258E-03 0.2313892858 0.0074614580 13302.1440 + 111 -154.2614322627 0.253E-03 0.2314966571 0.0074626345 13399.7013 + 112 -154.2613968633 0.254E-03 0.2313043747 0.0074559438 13400.8772 + 113 -154.2613876452 0.252E-03 0.2312665434 0.0074540326 13492.1071 + 114 -154.2614187085 0.251E-03 0.2314120844 0.0074605390 13519.1479 + 115 -154.2614391921 0.249E-03 0.2314917024 0.0074653359 13531.2026 + 118 -154.2614106541 0.245E-03 0.2313394205 0.0074602147 13612.1343 + 120 -154.2613752602 0.245E-03 0.2310893253 0.0074550929 13703.8691 + 122 -154.2614054378 0.242E-03 0.2312368574 0.0074611612 13742.2881 + 123 -154.2613723724 0.242E-03 0.2310494943 0.0074551931 13798.9870 + 124 -154.2613857297 0.241E-03 0.2311716953 0.0074564269 13894.6390 + 125 -154.2614173756 0.241E-03 0.2313332639 0.0074626988 13964.9737 + 126 -154.2614176655 0.239E-03 0.2313683977 0.0074617441 14016.9467 + 127 -154.2614413951 0.238E-03 0.2314965153 0.0074663239 14036.0089 + 128 -154.2614141958 0.238E-03 0.2313614545 0.0074610330 14146.2301 + 131 -154.2613653526 0.235E-03 0.2310397924 0.0074534667 14291.7355 + 135 -154.2613326248 0.233E-03 0.2308748979 0.0074468213 14292.8298 + 136 -154.2613336977 0.231E-03 0.2308951000 0.0074466492 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0.2302833989 0.0074242129 24422.9168 + 901 -154.2612197538 0.799E-04 0.2303013363 0.0074245041 24424.0259 +========== ================= =========== =============== =============== ================= + n_d = 47868973 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 37.053955 GB ] [ VIRT MEM : 40.728451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246437.582859 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 47024507 + +.. >>>>> [ RES MEM : 37.053955 GB ] [ VIRT MEM : 40.728451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246437.680190 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 47024507 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9331778979402640 + +Summary at N_det = 47868973 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.22076160 +# PT2 -0.04045247 0.00007852 +# rPT2 -0.04015440 0.00007794 +# +# E+PT2 -154.26121407 0.00007852 +# E+rPT2 -154.26091599 0.00007794 +# ============ ============================= + + N_det = 47868973 + N_states = 1 + N_sop = 1805206 + + * State 1 + < S^2 > = 7.793935884128963E-011 + E = -154.220761596339 + Variance = 0.230282272869362 + PT norm = 8.615793074566171E-002 + PT2 = -4.045246949107488E-002 + rPT2 = -4.015439582049885E-002 + E+PT2 = -154.261214065830 +/- 7.852265304175859E-005 + E+rPT2 = -154.260915992160 +/- 7.794405955389527E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.041314104993 + Vee = 148.249920332449 + Vecp = 0.000000000000000E+000 + T = 154.047162369253 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0476 -154.26820851 + -0.0538 -154.26751153 + -0.0582 -154.26793817 + -0.0618 -154.26769404 + -0.0658 -154.26752334 + -0.0712 -154.26738914 + -0.0769 -154.26729579 + =========== =================== + +* Number of unique beta determinants 4101156 +* Number of unique alpha determinants 4101156 + +.. >>>>> [ RES MEM : 51.877037 GB ] [ VIRT MEM : 62.360775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294905.594224 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 95737995 +* Number of threads for diagonalization 72 +* Memory(Gb) 117.6844721920788 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.scf.out new file mode 100644 index 0000000..600eda8 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.scf.out @@ -0,0 +1,381 @@ +Date: 01/03/2021 09:00:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.1.37:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001136 s ] [ CPU TIME: 0.057088 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010785 s ] [ CPU TIME: 0.058039 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029028 s ] [ CPU TIME: 0.058917 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035324 s ] [ CPU TIME: 0.059690 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035790 s ] [ CPU TIME: 0.060029 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049628 s ] [ CPU TIME: 0.128769 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057183 s ] [ CPU TIME: 0.531939 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061372 s ] [ CPU TIME: 0.747501 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075383 s ] [ CPU TIME: 1.600524 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082135 s ] [ CPU TIME: 2.006277 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096998 s ] [ CPU TIME: 2.896589 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099308 s ] [ CPU TIME: 3.035547 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 3.197048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104455 s ] [ CPU TIME: 3.344873 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113918 s ] [ CPU TIME: 3.922774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123314 s ] [ CPU TIME: 4.498753 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124765 s ] [ CPU TIME: 4.588066 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.343490 s ] [ CPU TIME: 18.269620 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344075 s ] [ CPU TIME: 18.290856 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344628 s ] [ CPU TIME: 18.310676 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026039 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.353092 s ] [ CPU TIME: 18.606657 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355346 s ] [ CPU TIME: 18.716404 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026905 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.356054 s ] [ CPU TIME: 18.765017 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 252.368665695190 MB + Number of AO integrals : 22021303 + cpu time : 355.705213000000 s + wall time : 6.35474896430969 s ( x 55.9747072618847 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.301544 GB ] [ VIRT MEM : 5.522964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.838711 s ] [ CPU TIME: 383.484885 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.845605 s ] [ CPU TIME: 383.969740 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.305412 GB ] [ VIRT MEM : 5.650513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.845990 s ] [ CPU TIME: 383.998186 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.821352 s ] [ CPU TIME: 417.931609 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.311459 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.821662 s ] [ CPU TIME: 417.954316 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.316872 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.905379 s ] [ CPU TIME: 423.965985 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.316917 GB ] [ VIRT MEM : 5.650696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.908875 s ] [ CPU TIME: 424.217171 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.911034 s ] [ CPU TIME: 424.372049 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.911676 s ] [ CPU TIME: 424.417984 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.652653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.912340 s ] [ CPU TIME: 424.465744 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.316956 GB ] [ VIRT MEM : 5.656796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.912711 s ] [ CPU TIME: 424.492071 s ] <<<<< .. + + Energy of the guess = -141.093553483420 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.6149330146 -10.5213795312 0.7881199321 0.0000000000 1 + 2 -153.3910715304 -1.7761385158 0.2315911158 0.0000000000 2 + 3 -153.6501661062 -0.2590945758 0.0418231291 0.0000000000 3 + 4 -153.6596514950 -0.0094853888 0.0074414461 0.0000000000 4 + 5 -153.6599801914 -0.0003286964 0.0012456066 0.0000000000 5 + 6 -153.6599981651 -0.0000179738 0.0006946473 0.0000000000 6 + 7 -153.6599995938 -0.0000014287 0.0005565391 0.0000000000 7 + 8 -153.6599999508 -0.0000003570 0.0005027201 0.0000000000 8 + 9 -153.6600007812 -0.0000008304 0.0005866631 0.5000000000 0 + 10 -153.6600009713 -0.0000001900 0.0001941906 0.2500000000 1 + 11 -153.6600010573 -0.0000000861 0.0001185307 0.1250000000 0 + 12 -153.6600010921 -0.0000000348 0.0000641783 0.0625000000 1 + 13 -153.6600011030 -0.0000000109 0.0000312236 0.0312500000 0 + 14 -153.6600011057 -0.0000000027 0.0000143210 0.0156250000 1 + 15 -153.6600011063 -0.0000000006 0.0000063879 0.0078125000 0 + 16 -153.6600011064 -0.0000000001 0.0000028224 0.0039062500 1 + 17 -153.6600011065 -0.0000000000 0.0000000507 0.0019531250 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.321529 GB ] [ VIRT MEM : 5.657024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.245803 s ] [ CPU TIME: 802.018654 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2537775819 + 2 -11.2533136522 + 3 -11.2522728513 + 4 -11.2518005847 + 5 -1.1589517431 + 6 -0.9122481864 + 7 -0.8315611397 + 8 -0.7057639195 + 9 -0.6981657125 + 10 -0.5537613400 + 11 -0.5381071819 + 12 -0.4728914514 + 13 -0.4634381297 + 14 -0.2731913208 + 15 0.0379431645 + 16 0.0427948680 + 17 0.0443513388 + 18 0.0577689074 + 19 0.0617381371 + 20 0.1199548501 + 21 0.1238356100 + 22 0.1298784332 + 23 0.1347408797 + 24 0.1442600965 + 25 0.1465453457 + 26 0.1519178147 + 27 0.1600941822 + 28 0.1671742556 + 29 0.1695431919 + 30 0.1722526173 + 31 0.1784686157 + 32 0.1918739558 + 33 0.2500614589 + 34 0.2653691868 + 35 0.2729209450 + 36 0.2967954306 + 37 0.3220135496 + 38 0.3337464536 + 39 0.3584315371 + 40 0.3672705813 + 41 0.3893902558 + 42 0.4135842532 + 43 0.4233579073 + 44 0.4301620810 + 45 0.4309626844 + 46 0.4529839483 + 47 0.4623795889 + 48 0.4750943526 + 49 0.4892324575 + 50 0.5213987812 + 51 0.5294109118 + 52 0.5318063467 + 53 0.5764793666 + 54 0.5776867552 + 55 0.6074474650 + 56 0.6155083562 + 57 0.6331183147 + 58 0.6372138045 + 59 0.6387880025 + 60 0.6453103551 + 61 0.6925971110 + 62 0.6972779325 + 63 0.7013486095 + 64 0.7066527886 + 65 0.7291418889 + 66 0.7654734639 + 67 0.7728927869 + 68 0.8366320534 + 69 0.8377907204 + 70 0.8466491778 + 71 0.8495310231 + 72 0.8787885395 + 73 0.9092705717 + 74 0.9708639570 + 75 1.0013453828 + 76 1.0515098954 + 77 1.0651652405 + 78 1.0743504859 + 79 1.1113914549 + 80 1.1474930485 + 81 1.1617529090 + 82 1.1880494972 + 83 1.2858881187 + 84 1.2965720075 + 85 1.3621782689 + 86 1.3838102063 + 87 1.4441980158 + 88 1.4948228697 + 89 1.5105938331 + 90 1.5168754811 + 91 1.5877445902 + 92 1.6081720297 + 93 1.6255822406 + 94 1.6601038006 + 95 1.6788038239 + 96 1.7166904559 + 97 1.7414650729 + 98 1.7666273888 + 99 1.7922425475 + 100 1.8343805172 + 101 1.8462951211 + 102 1.8602687025 + 103 1.9191312869 + 104 1.9294280393 + 105 1.9647312721 + 106 2.0410418682 + 107 2.1167588252 + 108 2.1349914311 + 109 2.1862805125 + 110 2.2058082408 + 111 2.2447638631 + 112 2.2623728082 + 113 2.2768853324 + 114 2.3440236494 + 115 2.3778902255 + 116 2.4767818450 + 117 2.6321325630 + 118 2.7068783403 + 119 2.7264957799 + 120 2.7366143451 + 121 2.7500988718 + 122 2.7681696221 + 123 2.8894609409 + 124 3.0136793326 + 125 3.4512695610 + 126 3.5853210619 + 127 3.6441393962 + 128 4.4449602589 +======== ================ + + +.. >>>>> [ RES MEM : 0.321896 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.252390 s ] [ CPU TIME: 802.473272 s ] <<<<< .. + +* SCF energy -153.6600011064742 + +.. >>>>> [ RES MEM : 0.321995 GB ] [ VIRT MEM : 5.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.236838 s ] [ CPU TIME: 827.435701 s ] <<<<< .. + +Wall time: 0:00:24 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fci.out new file mode 100644 index 0000000..5789643 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fci.out @@ -0,0 +1,4096 @@ +Date: 05/03/2021 10:32:04 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.48:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001947 s ] [ CPU TIME: 0.214539 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013038 s ] [ CPU TIME: 0.878282 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024764 s ] [ CPU TIME: 1.589629 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026133 s ] [ CPU TIME: 1.672116 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034481 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047733 s ] [ CPU TIME: 2.968048 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050851 s ] [ CPU TIME: 3.166297 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070061 s ] [ CPU TIME: 4.312341 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034695 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087231 s ] [ CPU TIME: 5.346150 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091224 s ] [ CPU TIME: 5.608365 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092050 s ] [ CPU TIME: 5.665782 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036438 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246875 s ] [ CPU TIME: 15.100469 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036598 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.249546 s ] [ CPU TIME: 15.272783 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.252445 s ] [ CPU TIME: 15.460800 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254753 s ] [ CPU TIME: 15.609850 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 8071.41983795166 MB + Number of AO integrals : 649613741 + cpu time : 5344.35669100000 s + wall time : 97.8989329338074 s ( x 54.5905509982779 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.649296 GB ] [ VIRT MEM : 13.492695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.176139 s ] [ CPU TIME: 5353.237952 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 4.687500 % in 50.4751808643341 s 4833.80018615723 MB + 5.000000 % in 116.447772979736 s 7776.29520797729 MB + 50.31250 % in 156.118108987808 s 7815.14803314209 MB + 64.06250 % in 196.492562770844 s 7755.00738525391 MB + 79.37500 % in 270.332263946533 s 7738.19353485107 MB + Molecular integrals provided: + Size of MO map 7688.04491424561 MB + Number of MO integrals: 397526595 + cpu time : 19799.4009720000 s + wall time : 299.174896955490 s ( x 66.1800210294571 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.169220 s ] [ CPU TIME: 25149.610944 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.171057 s ] [ CPU TIME: 25149.729722 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.201962 s ] [ CPU TIME: 25151.732961 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.202583 s ] [ CPU TIME: 25151.772826 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.850628 GB ] [ VIRT MEM : 22.709171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.251450 s ] [ CPU TIME: 25154.941460 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.304952 s ] [ CPU TIME: 25158.391801 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.305596 s ] [ CPU TIME: 25158.433720 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.716812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.307215 s ] [ CPU TIME: 25158.538586 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.311572 s ] [ CPU TIME: 25158.810699 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.312181 s ] [ CPU TIME: 25158.851524 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.313852 s ] [ CPU TIME: 25158.960212 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.314465 s ] [ CPU TIME: 25159.000681 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.953542 s ] [ CPU TIME: 25242.240897 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.981437 s ] [ CPU TIME: 25242.241928 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.030251 s ] [ CPU TIME: 25244.418793 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.031605 s ] [ CPU TIME: 25244.511227 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.057485 s ] [ CPU TIME: 25246.251064 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.070721 s ] [ CPU TIME: 25247.162689 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.157898 s ] [ CPU TIME: 25253.238142 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.158470 s ] [ CPU TIME: 25253.278885 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.176842 s ] [ CPU TIME: 25254.543295 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.178127 s ] [ CPU TIME: 25254.632196 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.178371 s ] [ CPU TIME: 25254.649629 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.179312 s ] [ CPU TIME: 25254.714167 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.189587 s ] [ CPU TIME: 25255.428515 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.190158 s ] [ CPU TIME: 25255.469245 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.191107 s ] [ CPU TIME: 25255.526029 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.192650 s ] [ CPU TIME: 25255.630984 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.208323 s ] [ CPU TIME: 25256.694731 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.070427 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.208938 s ] [ CPU TIME: 25256.737242 s ] <<<<< .. + +* Energy of state 1 -153.6954003681756 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.263748 s ] [ CPU TIME: 25260.455180 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.264353 s ] [ CPU TIME: 25260.497081 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.266306 s ] [ CPU TIME: 25260.631044 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.266674 s ] [ CPU TIME: 25260.656552 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.266920 s ] [ CPU TIME: 25260.673659 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6954003681756 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 18.072163 GB ] [ VIRT MEM : 25.048473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.324395 s ] [ CPU TIME: 25263.884042 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.733889 s ] [ CPU TIME: 25295.616110 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.852489 s ] [ CPU TIME: 25303.854949 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.937448 s ] [ CPU TIME: 25309.692862 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1190760399673092E-10 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69540037 +# PT2 -0.74270369 0.00000000 +# rPT2 -0.55613693 0.00000000 +# +# E+PT2 -154.43810406 0.00000000 +# E+rPT2 -154.25153730 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.695400368176 + Variance = 2.44215180345016 + PT norm = 0.579196962653086 + PT2 = -0.742703693644087 + rPT2 = -0.556136927212505 + E+PT2 = -154.438104061820 +/- 0.000000000000000E+000 + E+rPT2 = -154.251537295388 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.938724 s ] [ CPU TIME: 25309.782040 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.607666348949 + Vee = 149.041438584227 + Vecp = 0.000000000000000E+000 + T = 153.347357589595 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.008298 s ] [ CPU TIME: 25314.552390 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.011242 s ] [ CPU TIME: 25314.747643 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.033374 s ] [ CPU TIME: 25316.265643 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.151218 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.068909 s ] [ CPU TIME: 25318.701962 s ] <<<<< .. + +* Energy of state 1 -153.7061598164585 +* S^2 of state 1 0.6803728092304927E-26 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.125750 s ] [ CPU TIME: 25322.579321 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.126027 s ] [ CPU TIME: 25322.599506 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7061598164585 + +.. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.136913 s ] [ CPU TIME: 25323.347714 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.137183 s ] [ CPU TIME: 25323.367092 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4109118193387985E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3566066315 0.866E-01 2.3417104677 0.2597974116 5.5228 + 7 -154.4295288154 0.00 2.4238228320 0.3154343826 5.5229 +========== ================= =========== =============== =============== ================= + n_d = 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.692471 s ] [ CPU TIME: 25381.716779 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.692732 s ] [ CPU TIME: 25381.735165 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1919039914092590E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70615982 +# PT2 -0.72336900 0.00000000 +# rPT2 -0.54990884 0.00000000 +# +# E+PT2 -154.42952882 0.00000000 +# E+rPT2 -154.25606866 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 6.803728092304927E-027 + E = -153.706159816458 + Variance = 2.42382283204914 + PT norm = 0.561635453468449 + PT2 = -0.723368998959745 + rPT2 = -0.549908842685099 + E+PT2 = -154.429528815418 +/- 0.000000000000000E+000 + E+rPT2 = -154.256068659144 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.523001046826 + Vee = 148.953263149376 + Vecp = 0.000000000000000E+000 + T = 153.340108274040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5561 -154.65616551 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.168793 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.783418 s ] [ CPU TIME: 25387.852925 s ] <<<<< .. + +* Energy of state 1 -153.7189250899388 +* S^2 of state 1 0.1082340902860756E-17 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.878275 s ] [ CPU TIME: 25394.319953 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.878577 s ] [ CPU TIME: 25394.341043 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7189250899388 + +.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.883068 s ] [ CPU TIME: 25394.654852 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.883397 s ] [ CPU TIME: 25394.678602 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4132912628352642E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3254228236 0.113 2.2682031747 0.2269492042 5.9074 + 17 -154.4181437910 0.00 2.4011159789 0.2860193278 6.6106 +========== ================= =========== =============== =============== ================= + n_d = 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.582485 s ] [ CPU TIME: 25512.928739 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.582738 s ] [ CPU TIME: 25512.946912 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4147280366835934E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71892509 +# PT2 -0.69921870 0.00000000 +# rPT2 -0.54370777 0.00000000 +# +# E+PT2 -154.41814379 0.00000000 +# E+rPT2 -154.26263286 0.00000000 +# ============ ============================= + + N_det = 18 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 1.082340902860756E-018 + E = -153.718925089939 + Variance = 2.40111597887024 + PT norm = 0.534807748464763 + PT2 = -0.699218701039594 + rPT2 = -0.543707770104818 + E+PT2 = -154.418143790978 +/- 0.000000000000000E+000 + E+rPT2 = -154.262632860044 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.439661508118 + Vee = 148.863330600681 + Vecp = 0.000000000000000E+000 + T = 153.333936010546 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5499 -154.83817959 + -0.5561 -154.74759449 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.169910 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.685141 s ] [ CPU TIME: 25520.144157 s ] <<<<< .. + +* Energy of state 1 -153.7331498307206 +* S^2 of state 1 -0.6803364689644962E-19 +* Saved determinants 42 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.783646 s ] [ CPU TIME: 25527.050673 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.783929 s ] [ CPU TIME: 25527.071713 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7331498307206 + +.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.788404 s ] [ CPU TIME: 25527.392177 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 442.788707 s ] [ CPU TIME: 25527.414328 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 42 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4190019272267818E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3171837975 0.114 2.2390833415 0.2082207597 9.3605 + 41 -154.4065362791 0.00 2.3767099727 0.2601844735 9.3611 +========== ================= =========== =============== =============== ================= + n_d = 42 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.174813 s ] [ CPU TIME: 25807.127215 s ] <<<<< .. + +* Number of generators 42 + +.. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.175098 s ] [ CPU TIME: 25807.146323 s ] <<<<< .. + +* Number of selectors 42 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6598346099961409E-01 + +Summary at N_det = 42 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73314983 +# PT2 -0.67338645 0.00000000 +# rPT2 -0.53435546 0.00000000 +# +# E+PT2 -154.40653628 0.00000000 +# E+rPT2 -154.26750529 0.00000000 +# ============ ============================= + + N_det = 42 + N_states = 1 + N_sop = 16 + + * State 1 + < S^2 > = -6.803364689644962E-020 + E = -153.733149830721 + Variance = 2.37670997273205 + PT norm = 0.510082810407059 + PT2 = -0.673386448406914 + rPT2 = -0.534355455555823 + E+PT2 = -154.406536279128 +/- 0.000000000000000E+000 + E+rPT2 = -154.267505286276 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.440890706311 + Vee = 148.837703688825 + Vecp = 0.000000000000000E+000 + T = 153.346567379813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5437 -154.54589707 + -0.5499 -154.65177377 + -0.5561 -154.66971528 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.171135 GB ] [ VIRT MEM : 25.157192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.235414 s ] [ CPU TIME: 25810.999947 s ] <<<<< .. + +* Energy of state 1 -153.7440432396804 +* S^2 of state 1 0.1884697834099436E-17 +* Saved determinants 85 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 31 +* Number of unique alpha determinants 31 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.305944 s ] [ CPU TIME: 25815.602579 s ] <<<<< .. + +* Number of generators 85 + +.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.306228 s ] [ CPU TIME: 25815.622290 s ] <<<<< .. + +* Number of selectors 85 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7440432396804 + +.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.311150 s ] [ CPU TIME: 25815.950705 s ] <<<<< .. + +* Number of generators 85 + +.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.311431 s ] [ CPU TIME: 25815.969908 s ] <<<<< .. + +* Number of selectors 85 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 85 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4292335342615843E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3103800788 0.115 2.2195982360 0.1953996539 12.7344 + 82 -154.3983817032 0.00 2.3581757805 0.2437179646 13.7531 +========== ================= =========== =============== =============== ================= + n_d = 85 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.097475 s ] [ CPU TIME: 26546.323313 s ] <<<<< .. + +* Number of generators 85 + +.. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.097868 s ] [ CPU TIME: 26546.347249 s ] <<<<< .. + +* Number of selectors 85 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8463196146870035E-01 + +Summary at N_det = 85 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74404324 +# PT2 -0.65433846 0.00000000 +# rPT2 -0.52611483 0.00000000 +# +# E+PT2 -154.39838170 0.00000000 +# E+rPT2 -154.27015807 0.00000000 +# ============ ============================= + + N_det = 85 + N_states = 1 + N_sop = 32 + + * State 1 + < S^2 > = 1.884697834099436E-018 + E = -153.744043239680 + Variance = 2.35817578052935 + PT norm = 0.493677996894560 + PT2 = -0.654338463512692 + rPT2 = -0.526114828383749 + E+PT2 = -154.398381703193 +/- 0.000000000000000E+000 + E+rPT2 = -154.270158068064 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.501165249038 + Vee = 148.863214099278 + Vecp = 0.000000000000000E+000 + T = 153.370438103127 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5344 -154.43952234 + -0.5437 -154.49660432 + -0.5499 -154.57357311 + -0.5561 -154.60531641 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.180344 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.168349 s ] [ CPU TIME: 26550.691120 s ] <<<<< .. + +* Energy of state 1 -153.7538226687669 +* S^2 of state 1 0.7103844378614612E-18 +* Saved determinants 171 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 62 +* Number of unique alpha determinants 62 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.273042 s ] [ CPU TIME: 26557.393447 s ] <<<<< .. + +* Number of generators 171 + +.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.273325 s ] [ CPU TIME: 26557.412718 s ] <<<<< .. + +* Number of selectors 171 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7538226687669 + +.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.278657 s ] [ CPU TIME: 26557.763241 s ] <<<<< .. + +* Number of generators 171 + +.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.278934 s ] [ CPU TIME: 26557.782146 s ] <<<<< .. + +* Number of selectors 171 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 171 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496967483311892E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2918685880 0.130 2.1684564711 0.1815080061 17.5235 + 80 -154.3831429523 0.788E-02 2.3170153430 0.2283099703 18.7218 + 124 -154.3899083338 0.520E-02 2.3246104287 0.2324231239 20.1226 + 132 -154.3907949337 0.489E-02 2.3252443832 0.2330080692 21.7629 + 148 -154.3908697319 0.457E-02 2.3251593154 0.2330709200 22.7985 + 166 -154.3922150424 0.00 2.3383479758 0.2323441072 23.4609 +========== ================= =========== =============== =============== ================= + n_d = 171 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.766051 s ] [ CPU TIME: 28039.496643 s ] <<<<< .. + +* Number of generators 171 + +.. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.766292 s ] [ CPU TIME: 28039.512113 s ] <<<<< .. + +* Number of selectors 171 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1013478573810731 + +Summary at N_det = 171 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.75382267 +# PT2 -0.63839237 0.00000000 +# rPT2 -0.51803094 0.00000000 +# +# E+PT2 -154.39221504 0.00000000 +# E+rPT2 -154.27185361 0.00000000 +# ============ ============================= + + N_det = 171 + N_states = 1 + N_sop = 58 + + * State 1 + < S^2 > = 7.103844378614612E-019 + E = -153.753822668767 + Variance = 2.33834797580729 + PT norm = 0.482020857602802 + PT2 = -0.638392373598464 + rPT2 = -0.518030937858361 + E+PT2 = -154.392215042365 +/- 0.000000000000000E+000 + E+rPT2 = -154.271853606625 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.558034554377 + Vee = 148.886158548814 + Vecp = 0.000000000000000E+000 + T = 153.394583529844 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5261 -154.38050691 + -0.5344 -154.41008721 + -0.5437 -154.45798000 + -0.5499 -154.51979857 + -0.5561 -154.55399841 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.943886 s ] [ CPU TIME: 28051.035992 s ] <<<<< .. + +* Energy of state 1 -153.7652160935549 +* S^2 of state 1 0.6197225637254168E-18 +* Saved determinants 346 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 128 +* Number of unique alpha determinants 128 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.056804 s ] [ CPU TIME: 28058.296810 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.057092 s ] [ CPU TIME: 28058.317349 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7652160935549 + +.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.062739 s ] [ CPU TIME: 28058.699864 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.063022 s ] [ CPU TIME: 28058.719587 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 346 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4913370095193386E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3173518274 0.942E-01 2.1906951043 0.1852059511 25.7484 + 155 -154.3872527140 0.403E-02 2.3060164170 0.2229970311 26.8114 + 165 -154.3879617308 0.379E-02 2.3060788665 0.2235065247 28.1083 + 182 -154.3879789141 0.350E-02 2.3071206693 0.2233504320 29.2652 + 189 -154.3883853058 0.338E-02 2.3071179347 0.2236487003 30.6262 + 199 -154.3871008065 0.343E-02 2.3069990626 0.2226915033 31.6862 + 202 -154.3872768068 0.338E-02 2.3069997720 0.2228208920 34.1912 + 219 -154.3868460964 0.325E-02 2.3068525708 0.2225018003 36.2571 + 255 -154.3881312527 0.283E-02 2.3106791740 0.2229908500 38.1711 + 265 -154.3874546081 0.283E-02 2.3108341454 0.2224424997 39.7531 + 269 -154.3876241747 0.279E-02 2.3115985186 0.2224694356 40.8465 + 287 -154.3873098993 0.270E-02 2.3117639635 0.2222372062 43.0120 + 315 -154.3857614220 0.279E-02 2.3109425682 0.2212113345 44.1060 + 329 -154.3863215645 0.267E-02 2.3114478124 0.2215581243 45.2703 + 340 -154.3878788691 0.00 2.3158676260 0.2222090406 45.8030 +========== ================= =========== =============== =============== ================= + n_d = 346 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.896504 s ] [ CPU TIME: 31152.346043 s ] <<<<< .. + +* Number of generators 346 + +.. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.896877 s ] [ CPU TIME: 31152.369872 s ] <<<<< .. + +* Number of selectors 346 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1205230967219907 + +Summary at N_det = 346 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76521609 +# PT2 -0.62266278 0.00000000 +# rPT2 -0.50945686 0.00000000 +# +# E+PT2 -154.38787887 0.00000000 +# E+rPT2 -154.27467295 0.00000000 +# ============ ============================= + + N_det = 346 + N_states = 1 + N_sop = 102 + + * State 1 + < S^2 > = 6.197225637254168E-019 + E = -153.765216093555 + Variance = 2.31586762597062 + PT norm = 0.471390539390702 + PT2 = -0.622662775528519 + rPT2 = -0.509456856258452 + E+PT2 = -154.387878869083 +/- 0.000000000000000E+000 + E+rPT2 = -154.274672949813 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.617112065721 + Vee = 148.903548787840 + Vecp = 0.000000000000000E+000 + T = 153.424877377374 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5180 -154.44219337 + -0.5261 -154.41289017 + -0.5344 -154.41743491 + -0.5437 -154.44648586 + -0.5499 -154.49280522 + -0.5561 -154.52315286 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.370657 s ] [ CPU TIME: 31184.295462 s ] <<<<< .. + +* Energy of state 1 -153.7804837804317 +* S^2 of state 1 -0.1946282669218005E-17 +* Saved determinants 698 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 239 +* Number of unique alpha determinants 239 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.561592 s ] [ CPU TIME: 31196.677119 s ] <<<<< .. + +* Number of generators 698 + +.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.561876 s ] [ CPU TIME: 31196.698247 s ] <<<<< .. + +* Number of selectors 698 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7804837804317 + +.. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.567765 s ] [ CPU TIME: 31197.102626 s ] <<<<< .. + +* Number of generators 698 + +.. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.568042 s ] [ CPU TIME: 31197.122275 s ] <<<<< .. + +* Number of selectors 698 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 698 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5750934205949307E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2847187488 0.123 2.1112127938 0.1621022822 47.1683 + 291 -154.3815313120 0.264E-02 2.2815240901 0.2082671965 48.2274 + 296 -154.3801277847 0.281E-02 2.2798997596 0.2074850609 49.4195 + 320 -154.3810130257 0.262E-02 2.2819336444 0.2078565439 50.6093 + 322 -154.3810779423 0.261E-02 2.2818583344 0.2079106609 51.6653 + 349 -154.3819084816 0.242E-02 2.2852766822 0.2081235350 53.1543 + 353 -154.3820167663 0.239E-02 2.2851014081 0.2082192386 54.2185 + 365 -154.3809770311 0.250E-02 2.2836563772 0.2077040150 55.4516 + 379 -154.3809379799 0.243E-02 2.2843190345 0.2075964714 57.1253 + 389 -154.3812085872 0.237E-02 2.2839460193 0.2078271374 58.6501 + 401 -154.3808346452 0.234E-02 2.2833658711 0.2076075586 59.6973 + 408 -154.3806183544 0.233E-02 2.2834134425 0.2074704023 61.6590 + 425 -154.3810257670 0.225E-02 2.2842859703 0.2076523108 62.8017 + 442 -154.3814541561 0.216E-02 2.2847434988 0.2078960076 64.5322 + 443 -154.3814767530 0.216E-02 2.2847097860 0.2079155863 66.4843 + 467 -154.3815034278 0.211E-02 2.2843838824 0.2079698047 68.1386 + 474 -154.3815019056 0.208E-02 2.2842622367 0.2079693960 69.4373 + 475 -154.3815228797 0.208E-02 2.2842318083 0.2079875012 70.9375 + 495 -154.3815515376 0.201E-02 2.2839862149 0.2080190354 72.3243 + 511 -154.3814040203 0.197E-02 2.2832239145 0.2079743931 73.5833 + 525 -154.3814607468 0.194E-02 2.2833521378 0.2079938760 75.9695 + 551 -154.3809607650 0.194E-02 2.2831925273 0.2076606557 81.1225 + 591 -154.3805248602 0.189E-02 2.2818513866 0.2074773798 83.0531 + 597 -154.3806922912 0.187E-02 2.2822379456 0.2075514969 84.3213 + 614 -154.3809905475 0.182E-02 2.2818938145 0.2078011776 85.3880 + 616 -154.3810802649 0.182E-02 2.2823465116 0.2078129184 86.5634 + 636 -154.3812299522 0.176E-02 2.2825050547 0.2078904964 87.5849 + 654 -154.3812345880 0.173E-02 2.2822896509 0.2079040390 88.8023 + 670 -154.3814788869 0.169E-02 2.2819915993 0.2081109724 89.8974 + 689 -154.3826205744 0.00 2.2863632627 0.2085270672 90.6936 +========== ================= =========== =============== =============== ================= + n_d = 698 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.290124 s ] [ CPU TIME: 37528.522033 s ] <<<<< .. + +* Number of generators 698 + +.. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.290470 s ] [ CPU TIME: 37528.543394 s ] <<<<< .. + +* Number of selectors 698 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1458597034153733 + +Summary at N_det = 698 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78048378 +# PT2 -0.60213679 0.00000000 +# rPT2 -0.49824022 0.00000000 +# +# E+PT2 -154.38262057 0.00000000 +# E+rPT2 -154.27872400 0.00000000 +# ============ ============================= + + N_det = 698 + N_states = 1 + N_sop = 196 + + * State 1 + < S^2 > = -1.946282669218005E-018 + E = -153.780483780432 + Variance = 2.28636326266124 + PT norm = 0.456647640043729 + PT2 = -0.602136794017784 + rPT2 = -0.498240221821451 + E+PT2 = -154.382620574449 +/- 0.000000000000000E+000 + E+rPT2 = -154.278724002253 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.722659154147 + Vee = 148.957134691649 + Vecp = 0.000000000000000E+000 + T = 153.461570875114 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5095 -154.45867078 + -0.5180 -154.45199433 + -0.5261 -154.43374314 + -0.5344 -154.43021772 + -0.5437 -154.44563359 + -0.5499 -154.47815524 + -0.5561 -154.50274201 + =========== =================== + +* Number of unique alpha determinants 450 +* Number of unique beta determinants 450 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 18.201031 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.391873 s ] [ CPU TIME: 37535.112490 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.392752 s ] [ CPU TIME: 37535.172567 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.393354 s ] [ CPU TIME: 37535.213344 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.393653 s ] [ CPU TIME: 37535.233460 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1399 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4035111516714096E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7804898709 0.000005 0.127E-01 + 2 -153.8014462606 0.000003 0.651E-03 + 3 -153.8016705359 0.000001 0.949E-04 + 4 -153.8017095081 0.000001 0.753E-05 + 5 -153.8017156515 0.000000 0.548E-06 + 6 -153.8017164213 0.000000 0.464E-07 + 7 -153.8017164847 0.000000 0.187E-08 + 8 -153.8017164871 0.000000 0.105E-09 + 9 -153.8017164872 0.000000 0.597E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.580189 s ] [ CPU TIME: 37547.885497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.580673 s ] [ CPU TIME: 37547.918725 s ] <<<<< .. + +* Energy of state 1 -153.8017164871811 +* S^2 of state 1 0.1326597201411396E-10 +* Saved determinants 1399 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.693340 s ] [ CPU TIME: 37553.449306 s ] <<<<< .. + +* Number of generators 1399 + +.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.693644 s ] [ CPU TIME: 37553.470492 s ] <<<<< .. + +* Number of selectors 1399 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8017164871811 + +.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.708224 s ] [ CPU TIME: 37554.469717 s ] <<<<< .. + +* Number of generators 1399 + +.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.708502 s ] [ CPU TIME: 37554.489646 s ] <<<<< .. + +* Number of selectors 1399 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 +* Number of tasks 1399 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7419034365564585E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3767015562 0.921E-04 2.2468714571 0.1915580421 90.2873 + 25 -154.3762729656 0.482E-04 2.2444409948 0.1914711538 92.2468 + 28 -154.3763219311 0.522E-04 2.2446515733 0.1914840571 95.3518 + 30 -154.3763070492 0.534E-04 2.2446032709 0.1914796328 96.4826 +========== ================= =========== =============== =============== ================= + n_d = 1399 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.500752 s ] [ CPU TIME: 44301.119492 s ] <<<<< .. + +* Number of generators 1399 + +.. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.501037 s ] [ CPU TIME: 44301.138500 s ] <<<<< .. + +* Number of selectors 1399 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1806359387757115 + +Summary at N_det = 1399 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.80171649 +# PT2 -0.57459056 0.00005338 +# rPT2 -0.48224959 0.00004480 +# +# E+PT2 -154.37630705 0.00005338 +# E+rPT2 -154.28396608 0.00004480 +# ============ ============================= + + N_det = 1399 + N_states = 1 + N_sop = 350 + + * State 1 + < S^2 > = 1.326597201411396E-011 + E = -153.801716487181 + Variance = 2.24460327092561 + PT norm = 0.437583857996474 + PT2 = -0.574590561983622 + rPT2 = -0.482249587971061 + E+PT2 = -154.376307049165 +/- 5.337930750618416E-005 + E+rPT2 = -154.283966075152 +/- 4.480085604290109E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.765302784557 + Vee = 148.939142749515 + Vecp = 0.000000000000000E+000 + T = 153.500973740909 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4982 -154.44205784 + -0.5095 -154.44829564 + -0.5180 -154.44811981 + -0.5261 -154.43955149 + -0.5344 -154.43625301 + -0.5437 -154.44461708 + -0.5499 -154.46651722 + =========== =================== + +* Number of unique alpha determinants 811 +* Number of unique beta determinants 811 + +.. >>>>> [ RES MEM : 18.201141 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.594724 s ] [ CPU TIME: 44307.391693 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2799 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7539212703704834E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8017418482 0.000020 0.140E-01 + 2 -153.8282664220 0.000003 0.954E-03 + 3 -153.8285676408 0.000004 0.923E-04 + 4 -153.8286182143 0.000001 0.512E-05 + 5 -153.8286240050 0.000000 0.297E-06 + 6 -153.8286244933 0.000000 0.313E-07 + 7 -153.8286245427 0.000000 0.162E-08 + 8 -153.8286245448 0.000000 0.636E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.682421 s ] [ CPU TIME: 44313.626495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.682767 s ] [ CPU TIME: 44313.650983 s ] <<<<< .. + +* Energy of state 1 -153.8286245447771 +* S^2 of state 1 0.1376226544017240E-09 +* Saved determinants 2799 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.910143 s ] [ CPU TIME: 44325.279002 s ] <<<<< .. + +* Number of generators 2797 + +.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.910430 s ] [ CPU TIME: 44325.300454 s ] <<<<< .. + +* Number of selectors 2797 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8286245447771 + +.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.923715 s ] [ CPU TIME: 44326.250753 s ] <<<<< .. + +* Number of generators 2797 + +.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.923997 s ] [ CPU TIME: 44326.271571 s ] <<<<< .. + +* Number of selectors 2797 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 2797 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1075028858706355 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3687936182 0.473E-03 2.1821646393 0.1726503596 160.2124 + 32 -154.3687342499 0.946E-04 2.1812673082 0.1726582580 165.8431 + 35 -154.3687126813 0.752E-04 2.1811259939 0.1726559465 168.0181 +========== ================= =========== =============== =============== ================= + n_d = 2799 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 893.604528 s ] [ CPU TIME: 56108.202322 s ] <<<<< .. + +* Number of generators 2797 + +.. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 893.604819 s ] [ CPU TIME: 56108.220849 s ] <<<<< .. + +* Number of selectors 2797 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2243659894989889 + +Summary at N_det = 2799 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82862454 +# PT2 -0.54007177 0.00007491 +# rPT2 -0.46055644 0.00006388 +# +# E+PT2 -154.36869631 0.00007491 +# E+rPT2 -154.28918099 0.00006388 +# ============ ============================= + + N_det = 2799 + N_states = 1 + N_sop = 669 + + * State 1 + < S^2 > = 1.376226544017240E-010 + E = -153.828624544777 + Variance = 2.18107254292423 + PT norm = 0.415512390256568 + PT2 = -0.540071766358311 + rPT2 = -0.460556444535150 + E+PT2 = -154.368696311135 +/- 7.490681853715543E-005 + E+rPT2 = -154.289180989312 +/- 6.387821057474745E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.735503918512 + Vee = 148.872917182175 + Vecp = 0.000000000000000E+000 + T = 153.510492384609 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4822 -154.39989626 + -0.4982 -154.41622340 + -0.5095 -154.42590615 + -0.5180 -154.43026780 + -0.5261 -154.42867630 + -0.5344 -154.42850548 + -0.5437 -154.43485928 + =========== =================== + +* Number of unique alpha determinants 1465 +* Number of unique beta determinants 1465 + +.. >>>>> [ RES MEM : 18.256920 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 893.714314 s ] [ CPU TIME: 56115.299519 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5604 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1424372941255569E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8286646983 0.000030 0.171E-01 + 2 -153.8623417183 0.000003 0.112E-02 + 3 -153.8627079772 0.000001 0.873E-04 + 4 -153.8627715488 0.000002 0.459E-05 + 5 -153.8627775075 0.000000 0.243E-06 + 6 -153.8627778856 0.000000 0.224E-07 + 7 -153.8627779203 0.000000 0.135E-08 + 8 -153.8627779224 0.000000 0.608E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.263912 GB ] [ VIRT MEM : 25.220234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 893.945880 s ] [ CPU TIME: 56131.354147 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.262493 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 893.946401 s ] [ CPU TIME: 56131.391462 s ] <<<<< .. + +* Energy of state 1 -153.8627779223580 +* S^2 of state 1 0.2438496853570005E-09 +* Saved determinants 5604 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 894.429160 s ] [ CPU TIME: 56155.315908 s ] <<<<< .. + +* Number of generators 5603 + +.. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 894.429456 s ] [ CPU TIME: 56155.337963 s ] <<<<< .. + +* Number of selectors 5603 +* Number of comb teeth 65 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8627779223580 + +.. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 894.443165 s ] [ CPU TIME: 56156.305716 s ] <<<<< .. + +* Number of generators 5603 + +.. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 894.443452 s ] [ CPU TIME: 56156.326698 s ] <<<<< .. + +* Number of selectors 5603 +* Number of comb teeth 65 +* pt2_n_tasks_max 1 +* Number of tasks 5603 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1742467202618718 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3620238546 0.133E-02 2.1065775699 0.1508042822 316.9079 + 51 -154.3612307105 0.678E-04 2.1018443171 0.1506552157 325.1804 + 59 -154.3612375392 0.539E-04 2.1018725565 0.1506567549 332.8609 + 63 -154.3612415510 0.532E-04 2.1019020670 0.1506576112 335.6345 + 66 -154.3612219592 0.546E-04 2.1017701004 0.1506551771 342.4685 +========== ================= =========== =============== =============== ================= + n_d = 5604 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1236.955720 s ] [ CPU TIME: 80691.839887 s ] <<<<< .. + +* Number of generators 5603 + +.. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1236.956015 s ] [ CPU TIME: 80691.861690 s ] <<<<< .. + +* Number of selectors 5603 +* Number of comb teeth 65 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2787023014528253 + +Summary at N_det = 5604 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.86277792 +# PT2 -0.49844404 0.00005464 +# rPT2 -0.43318280 0.00004749 +# +# E+PT2 -154.36122196 0.00005464 +# E+rPT2 -154.29596073 0.00004749 +# ============ ============================= + + N_det = 5604 + N_states = 1 + N_sop = 1283 + + * State 1 + < S^2 > = 2.438496853570005E-010 + E = -153.862777922358 + Variance = 2.10177010044439 + PT norm = 0.388143242981763 + PT2 = -0.498444036868817 + rPT2 = -0.433182804719137 + E+PT2 = -154.361221959227 +/- 5.464053505387453E-005 + E+rPT2 = -154.295960727077 +/- 4.748645479777520E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.762701216143 + Vee = 148.838768936520 + Vecp = 0.000000000000000E+000 + T = 153.537684550313 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4606 -154.40324883 + -0.4822 -154.40188862 + -0.4982 -154.40913822 + -0.5095 -154.41560362 + -0.5180 -154.41956759 + -0.5261 -154.42002562 + -0.5344 -154.42095163 + =========== =================== + +* Number of unique alpha determinants 2646 +* Number of unique beta determinants 2646 + +.. >>>>> [ RES MEM : 18.404934 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1237.074127 s ] [ CPU TIME: 80700.175702 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11211 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2706922218203545E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8627810886 0.000002 0.186E-01 + 2 -153.9049587436 0.000003 0.118E-02 + 3 -153.9053940866 0.000001 0.838E-04 + 4 -153.9054658862 0.000001 0.415E-05 + 5 -153.9054720073 0.000000 0.261E-06 + 6 -153.9054724719 0.000000 0.264E-07 + 7 -153.9054725167 0.000000 0.193E-08 + 8 -153.9054725196 0.000000 0.662E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.413239 GB ] [ VIRT MEM : 25.370068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1237.468117 s ] [ CPU TIME: 80728.338440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.410416 GB ] [ VIRT MEM : 25.365051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1237.468917 s ] [ CPU TIME: 80728.396752 s ] <<<<< .. + +* Energy of state 1 -153.9054725195973 +* S^2 of state 1 0.6038719254411078E-10 +* Saved determinants 11211 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1237.996216 s ] [ CPU TIME: 80747.477036 s ] <<<<< .. + +* Number of generators 11203 + +.. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1237.996548 s ] [ CPU TIME: 80747.500216 s ] <<<<< .. + +* Number of selectors 11203 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9054725195973 + +.. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1238.010078 s ] [ CPU TIME: 80748.471342 s ] <<<<< .. + +* Number of generators 11203 + +.. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1238.010383 s ] [ CPU TIME: 80748.493827 s ] <<<<< .. + +* Number of selectors 11203 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 +* Number of tasks 11524 +* Number of fragmented tasks 321 +* Number of threads for PT2 72 +* Memory (Gb) 0.3076991804316640 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3552348186 0.887E-04 1.9924442780 0.1278448458 313.0420 + 20 -154.3552275434 0.184E-03 1.9920442705 0.1278758201 332.4305 + 28 -154.3553425672 0.153E-03 1.9929573297 0.1278893889 359.5121 +========== ================= =========== =============== =============== ================= + n_d = 11211 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1602.862980 s ] [ CPU TIME: 106916.738837 s ] <<<<< .. + +* Number of generators 11203 + +.. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1602.863283 s ] [ CPU TIME: 106916.761374 s ] <<<<< .. + +* Number of selectors 11203 +* Number of comb teeth 81 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3449844529632312 + +Summary at N_det = 11211 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.90547252 +# PT2 -0.44987005 0.00015300 +# rPT2 -0.39886008 0.00013565 +# +# E+PT2 -154.35534257 0.00015300 +# E+rPT2 -154.30433260 0.00013565 +# ============ ============================= + + N_det = 11211 + N_states = 1 + N_sop = 2516 + + * State 1 + < S^2 > = 6.038719254411078E-011 + E = -153.905472519597 + Variance = 1.99295732971235 + PT norm = 0.357616259325183 + PT2 = -0.449870047577004 + rPT2 = -0.398860076166063 + E+PT2 = -154.355342567174 +/- 1.529963022548304E-004 + E+rPT2 = -154.304332595763 +/- 1.356483213300439E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.730409130354 + Vee = 148.743855548495 + Vecp = 0.000000000000000E+000 + T = 153.557611255310 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4332 -154.40162102 + -0.4606 -154.40227522 + -0.4822 -154.40190256 + -0.4982 -154.40574620 + -0.5095 -154.40990553 + -0.5180 -154.41289650 + -0.5261 -154.41383628 + =========== =================== + +* Number of unique alpha determinants 4779 +* Number of unique beta determinants 4779 + +.. >>>>> [ RES MEM : 18.602303 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1603.133602 s ] [ CPU TIME: 106935.827284 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 22424 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5167384445667267E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9054774811 0.000003 0.202E-01 + 2 -153.9557703550 0.000002 0.119E-02 + 3 -153.9562788807 0.000000 0.873E-04 + 4 -153.9563667935 0.000000 0.395E-05 + 5 -153.9563732834 0.000000 0.187E-06 + 6 -153.9563736275 0.000000 0.148E-07 + 7 -153.9563736528 0.000000 0.101E-08 + 8 -153.9563736545 0.000000 0.410E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.625946 GB ] [ VIRT MEM : 25.558098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1604.471856 s ] [ CPU TIME: 107031.338959 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.616337 GB ] [ VIRT MEM : 25.538914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1604.473545 s ] [ CPU TIME: 107031.460545 s ] <<<<< .. + +* Energy of state 1 -153.9563736544601 +* S^2 of state 1 0.1420433277352031E-10 +* Saved determinants 22424 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.260461 s ] [ CPU TIME: 107058.809016 s ] <<<<< .. + +* Number of generators 22402 + +.. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.260861 s ] [ CPU TIME: 107058.838183 s ] <<<<< .. + +* Number of selectors 22402 +* Number of comb teeth 96 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9563736544601 + +.. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.279195 s ] [ CPU TIME: 107060.154117 s ] <<<<< .. + +* Number of generators 22402 + +.. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.279551 s ] [ CPU TIME: 107060.179169 s ] <<<<< .. + +* Number of selectors 22402 +* Number of comb teeth 96 +* pt2_n_tasks_max 3 +* Number of tasks 23362 +* Number of fragmented tasks 480 +* Number of threads for PT2 72 +* Memory (Gb) 0.5745430236309766 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3503473296 0.109E-02 1.8504985586 0.1042682878 435.8891 + 20 -154.3511041197 0.342E-03 1.8551549076 0.1044194178 439.3570 + 22 -154.3511324563 0.307E-03 1.8552731620 0.1044263406 473.7216 + 23 -154.3511517276 0.294E-03 1.8555167526 0.1044246704 544.8072 +========== ================= =========== =============== =============== ================= + n_d = 22424 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2150.189354 s ] [ CPU TIME: 146155.079754 s ] <<<<< .. + +* Number of generators 22402 + +.. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2150.189709 s ] [ CPU TIME: 146155.105401 s ] <<<<< .. + +* Number of selectors 22402 +* Number of comb teeth 96 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4220510269742838 + +Summary at N_det = 22424 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.95637365 +# PT2 -0.39468436 0.00024524 +# rPT2 -0.35737205 0.00022205 +# +# E+PT2 -154.35105801 0.00024524 +# E+rPT2 -154.31374571 0.00022205 +# ============ ============================= + + N_det = 22424 + N_states = 1 + N_sop = 4856 + + * State 1 + < S^2 > = 1.420433277352031E-011 + E = -153.956373654460 + Variance = 1.85498673626147 + PT norm = 0.323121395854889 + PT2 = -0.394684355057778 + rPT2 = -0.357372054939395 + E+PT2 = -154.351058009518 +/- 2.452370293038218E-004 + E+rPT2 = -154.313745709399 +/- 2.220530405789955E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.691469796013 + Vee = 148.627273112045 + Vecp = 0.000000000000000E+000 + T = 153.584353222556 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3989 -154.39482896 + -0.4332 -154.39758569 + -0.4606 -154.39906659 + -0.4822 -154.39955804 + -0.4982 -154.40212253 + -0.5095 -154.40502747 + -0.5180 -154.40731140 + =========== =================== + +* Number of unique alpha determinants 8687 +* Number of unique beta determinants 8687 + +.. >>>>> [ RES MEM : 19.108818 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2150.890594 s ] [ CPU TIME: 146205.270005 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 44851 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9925068914890289E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9563808640 0.000004 0.206E-01 + 2 -154.0156925715 0.000002 0.113E-02 + 3 -154.0162504053 0.000001 0.770E-04 + 4 -154.0163403150 0.000000 0.291E-05 + 5 -154.0163457266 0.000000 0.129E-06 + 6 -154.0163459799 0.000000 0.978E-08 + 7 -154.0163459977 0.000000 0.731E-09 + 8 -154.0163459990 0.000000 0.347E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.148476 GB ] [ VIRT MEM : 25.987427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2155.777646 s ] [ CPU TIME: 146556.254361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.130432 GB ] [ VIRT MEM : 25.956657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2155.780418 s ] [ CPU TIME: 146556.454143 s ] <<<<< .. + +* Energy of state 1 -154.0163459989711 +* S^2 of state 1 0.5786193204421937E-10 +* Saved determinants 44851 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2157.233447 s ] [ CPU TIME: 146609.164238 s ] <<<<< .. + +* Number of generators 44821 + +.. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2157.233868 s ] [ CPU TIME: 146609.194975 s ] <<<<< .. + +* Number of selectors 44821 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0163459989711 + +.. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2157.262754 s ] [ CPU TIME: 146611.268825 s ] <<<<< .. + +* Number of generators 44821 + +.. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2157.263128 s ] [ CPU TIME: 146611.296590 s ] <<<<< .. + +* Number of selectors 44821 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 57626 +* Number of fragmented tasks 10669 +* Number of threads for PT2 72 +* Memory (Gb) 1.108254271261394 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3499589023 0.822E-03 1.6760861159 0.0814687751 554.6779 + 18 -154.3494443045 0.436E-03 1.6736063816 0.0813492914 601.5497 + 20 -154.3492820560 0.407E-03 1.6729615702 0.0813033740 608.7845 + 22 -154.3491527891 0.363E-03 1.6722323577 0.0812787292 625.4418 + 24 -154.3491585878 0.347E-03 1.6721364576 0.0812826324 643.2859 +========== ================= =========== =============== =============== ================= + n_d = 44851 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2852.199006 s ] [ CPU TIME: 196467.177977 s ] <<<<< .. + +* Number of generators 44821 + +.. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2852.199385 s ] [ CPU TIME: 196467.205872 s ] <<<<< .. + +* Number of selectors 44821 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5104585138510020 + +Summary at N_det = 44851 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.01634600 +# PT2 -0.33281259 0.00034723 +# rPT2 -0.30779426 0.00032113 +# +# E+PT2 -154.34915859 0.00034723 +# E+rPT2 -154.32414026 0.00032113 +# ============ ============================= + + N_det = 44851 + N_states = 1 + N_sop = 9360 + + * State 1 + < S^2 > = 5.786193204421937E-011 + E = -154.016345998971 + Variance = 1.67213645756316 + PT norm = 0.285101091617476 + PT2 = -0.332812588856425 + rPT2 = -0.307794261066556 + E+PT2 = -154.349158587828 +/- 3.472332489947919E-004 + E+rPT2 = -154.324140260038 +/- 3.211308852808987E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.694182822199 + Vee = 148.532136906428 + Vecp = 0.000000000000000E+000 + T = 153.622230109848 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3574 -154.38867284 + -0.3989 -154.39112857 + -0.4332 -154.39351499 + -0.4606 -154.39517151 + -0.4822 -154.39608758 + -0.4982 -154.39804419 + -0.5095 -154.40021473 + =========== =================== + +* Number of unique alpha determinants 15938 +* Number of unique beta determinants 15938 + +.. >>>>> [ RES MEM : 20.127701 GB ] [ VIRT MEM : 26.803814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2854.697677 s ] [ CPU TIME: 196646.380432 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 89707 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1918286643922329 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0163491576 0.000002 0.205E-01 + 2 -154.0830557667 0.000001 0.110E-02 + 3 -154.0836715264 0.000000 0.651E-04 + 4 -154.0837615490 0.000000 0.225E-05 + 5 -154.0837661615 0.000000 0.961E-07 + 6 -154.0837663640 0.000000 0.591E-08 + 7 -154.0837663757 0.000000 0.360E-09 + 8 -154.0837663764 0.000000 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.188522 GB ] [ VIRT MEM : 26.908630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2874.114360 s ] [ CPU TIME: 198040.882754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.152435 GB ] [ VIRT MEM : 26.847588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2874.119595 s ] [ CPU TIME: 198041.259157 s ] <<<<< .. + +* Energy of state 1 -154.0837663764135 +* S^2 of state 1 0.2373583098399710E-10 +* Saved determinants 89707 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2876.525755 s ] [ CPU TIME: 198108.373595 s ] <<<<< .. + +* Number of generators 89607 + +.. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2876.526214 s ] [ CPU TIME: 198108.406048 s ] <<<<< .. + +* Number of selectors 89607 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0837663764135 + +.. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2876.574066 s ] [ CPU TIME: 198111.698437 s ] <<<<< .. + +* Number of generators 89607 + +.. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2876.574530 s ] [ CPU TIME: 198111.730467 s ] <<<<< .. + +* Number of selectors 89607 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 134009 +* Number of fragmented tasks 19000 +* Number of threads for PT2 72 +* Memory (Gb) 2.175722654499114 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3489694920 0.910E-03 1.4332254961 0.0593118642 644.5459 + 12 -154.3496136907 0.560E-03 1.4380402299 0.0593896356 682.9067 + 14 -154.3497182108 0.506E-03 1.4387142834 0.0594149586 743.0787 + 16 -154.3498375944 0.473E-03 1.4407176203 0.0593937229 759.6671 + 17 -154.3498457546 0.468E-03 1.4410869095 0.0593921550 787.9983 + 19 -154.3501523762 0.469E-03 1.4426754707 0.0594536714 879.1616 +========== ================= =========== =============== =============== ================= + n_d = 89707 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3756.240634 s ] [ CPU TIME: 261224.047818 s ] <<<<< .. + +* Number of generators 89607 + +.. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3756.241212 s ] [ CPU TIME: 261224.089729 s ] <<<<< .. + +* Number of selectors 89607 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6070085933213764 + +Summary at N_det = 89707 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08376638 +# PT2 -0.26638600 0.00046878 +# rPT2 -0.25143714 0.00044247 +# +# E+PT2 -154.35015238 0.00046878 +# E+rPT2 -154.33520352 0.00044247 +# ============ ============================= + + N_det = 89707 + N_states = 1 + N_sop = 18245 + + * State 1 + < S^2 > = 2.373583098399710E-011 + E = -154.083766376413 + Variance = 1.44267547070263 + PT norm = 0.243831235533266 + PT2 = -0.266385999753866 + rPT2 = -0.251437138724908 + E+PT2 = -154.350152376167 +/- 4.687782338002869E-004 + E+rPT2 = -154.335203515138 +/- 4.424716686018316E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.805324788157 + Vee = 148.492465328500 + Vecp = 0.000000000000000E+000 + T = 153.705623276292 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3078 -154.38456220 + -0.3574 -154.38620787 + -0.3989 -154.38808261 + -0.4332 -154.38999491 + -0.4606 -154.39150377 + -0.4822 -154.39251066 + -0.4982 -154.39406365 + =========== =================== + +* Number of unique beta determinants 30033 +* Number of unique alpha determinants 30033 + +.. >>>>> [ RES MEM : 20.987545 GB ] [ VIRT MEM : 27.412796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3767.077536 s ] [ CPU TIME: 261997.882720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 179418 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3751259520649910 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0837717045 0.000002 0.180E-01 + 2 -154.1513707817 0.000001 0.962E-03 + 3 -154.1519793914 0.000000 0.527E-04 + 4 -154.1520613012 0.000000 0.163E-05 + 5 -154.1520649268 0.000000 0.699E-07 + 6 -154.1520650886 0.000000 0.342E-08 + 7 -154.1520650961 0.000000 0.177E-09 + 8 -154.1520650964 0.000000 0.928E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.118145 GB ] [ VIRT MEM : 27.610966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3852.153201 s ] [ CPU TIME: 268071.237555 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.046089 GB ] [ VIRT MEM : 27.489864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3852.163436 s ] [ CPU TIME: 268071.973618 s ] <<<<< .. + +* Energy of state 1 -154.1520650964490 +* S^2 of state 1 0.6803347343915373E-11 +* Saved determinants 179418 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3856.567670 s ] [ CPU TIME: 268171.535313 s ] <<<<< .. + +* Number of generators 179227 + +.. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3856.568371 s ] [ CPU TIME: 268171.586753 s ] <<<<< .. + +* Number of selectors 179227 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.1520650964490 + +.. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3856.687674 s ] [ CPU TIME: 268180.153852 s ] <<<<< .. + +* Number of generators 179227 + +.. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3856.688357 s ] [ CPU TIME: 268180.203845 s ] <<<<< .. + +* Number of selectors 179227 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 296324 +* Number of fragmented tasks 31911 +* Number of threads for PT2 72 +* Memory (Gb) 4.310673729665577 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3542739785 0.188E-02 1.1874411112 0.0411157116 726.5042 + 7 -154.3540194608 0.122E-02 1.1878100412 0.0409838816 835.8066 + 9 -154.3542606599 0.993E-03 1.1911259672 0.0409652316 861.3163 + 10 -154.3542662302 0.885E-03 1.1908134517 0.0409635266 875.4191 + 11 -154.3542351306 0.797E-03 1.1900112887 0.0409680831 879.7371 + 12 -154.3542126324 0.726E-03 1.1898278687 0.0409691129 974.6831 + 13 -154.3540415993 0.689E-03 1.1879723075 0.0409601247 1072.0462 + 14 -154.3541790594 0.652E-03 1.1885655285 0.0410044721 1373.4088 + 22 -154.3538905851 0.491E-03 1.1858268584 0.0409635703 1480.6021 + 25 -154.3540518894 0.452E-03 1.1871235584 0.0409860119 1554.0121 + 26 -154.3541304846 0.441E-03 1.1874593485 0.0410068630 1559.2881 + 27 -154.3540598128 0.430E-03 1.1868401313 0.0409991953 1856.0671 + 33 -154.3542671042 0.387E-03 1.1876472507 0.0410503430 1974.1211 + 34 -154.3543009301 0.377E-03 1.1876115621 0.0410635374 2042.0623 + 37 -154.3543216876 0.378E-03 1.1873908990 0.0410757124 2128.1250 + 38 -154.3542222165 0.350E-03 1.1869075162 0.0410574524 2190.7817 +========== ================= =========== =============== =============== ================= + n_d = 179418 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6048.444676 s ] [ CPU TIME: 425425.317563 s ] <<<<< .. + +* Number of generators 179227 + +.. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6048.445438 s ] [ CPU TIME: 425425.373158 s ] <<<<< .. + +* Number of selectors 179227 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7016445228978071 + +Summary at N_det = 179418 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15206510 +# PT2 -0.20215712 0.00034976 +# rPT2 -0.19418440 0.00033597 +# +# E+PT2 -154.35422222 0.00034976 +# E+rPT2 -154.34624950 0.00033597 +# ============ ============================= + + N_det = 179418 + N_states = 1 + N_sop = 35623 + + * State 1 + < S^2 > = 6.803347343915373E-012 + E = -154.152065096449 + Variance = 1.18690751615575 + PT norm = 0.202626386318317 + PT2 = -0.202157120014817 + rPT2 = -0.194184403120576 + E+PT2 = -154.354222216464 +/- 3.497638813022065E-004 + E+rPT2 = -154.346249499570 +/- 3.359698165408517E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.946368106779 + Vee = 148.471215487129 + Vecp = 0.000000000000000E+000 + T = 153.799617716249 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2514 -154.38371422 + -0.3078 -154.38406990 + -0.3574 -154.38503025 + -0.3989 -154.38630455 + -0.4332 -154.38770375 + -0.4606 -154.38890703 + -0.4822 -154.38979524 + =========== =================== + +* Number of unique beta determinants 57926 +* Number of unique alpha determinants 57926 + +.. >>>>> [ RES MEM : 23.549870 GB ] [ VIRT MEM : 29.483768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6089.816794 s ] [ CPU TIME: 428294.544790 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 358842 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7403678260743618 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1520656062 0.000000 0.137E-01 + 2 -154.2111824559 0.000001 0.678E-03 + 3 -154.2116702642 0.000000 0.404E-04 + 4 -154.2117355862 0.000000 0.111E-05 + 5 -154.2117381638 0.000000 0.519E-07 + 6 -154.2117382917 0.000000 0.243E-08 + 7 -154.2117382974 0.000000 0.109E-09 + 8 -154.2117382976 0.000000 0.557E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.796478 GB ] [ VIRT MEM : 29.872005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6421.550440 s ] [ CPU TIME: 451260.178940 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.491795 GB ] [ VIRT MEM : 29.470139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6421.590016 s ] [ CPU TIME: 451262.721721 s ] <<<<< .. + +* Energy of state 1 -154.2117382976223 +* S^2 of state 1 0.2936250704094780E-11 +* Saved determinants 358842 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6430.371973 s ] [ CPU TIME: 451430.711251 s ] <<<<< .. + +* Number of generators 358367 + +.. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6430.373088 s ] [ CPU TIME: 451430.790855 s ] <<<<< .. + +* Number of selectors 358367 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* PT2 Energy denominator -154.2117382976223 + +.. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6430.658533 s ] [ CPU TIME: 451451.005519 s ] <<<<< .. + +* Number of generators 358367 + +.. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6430.659630 s ] [ CPU TIME: 451451.084782 s ] <<<<< .. + +* Number of selectors 358367 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 660257 +* Number of fragmented tasks 48486 +* Number of threads for PT2 72 +* Memory (Gb) 8.580620706416667 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3577278651 0.190E-02 0.9258279820 0.0269763481 1212.9009 + 6 -154.3588504461 0.104E-02 0.9331115838 0.0272215916 1290.3494 + 7 -154.3584042697 0.987E-03 0.9311974813 0.0271132606 1343.2756 + 10 -154.3589376371 0.780E-03 0.9314754119 0.0273148128 1479.2728 + 11 -154.3588066655 0.786E-03 0.9305800362 0.0272989141 1561.5168 + 12 -154.3587171827 0.722E-03 0.9292765664 0.0273033472 1754.2178 + 13 -154.3585268432 0.690E-03 0.9268985178 0.0273047300 1821.3427 + 14 -154.3586047409 0.643E-03 0.9268729921 0.0273337410 2100.5375 + 16 -154.3591062816 0.659E-03 0.9295541781 0.0274511988 2245.1447 + 19 -154.3594599350 0.631E-03 0.9330523757 0.0274702771 2316.4957 + 20 -154.3594760440 0.598E-03 0.9327970232 0.0274849211 2332.7446 + 22 -154.3595394218 0.543E-03 0.9335312686 0.0274857608 2528.1798 + 24 -154.3594963362 0.500E-03 0.9334028271 0.0274699534 2600.1987 + 25 -154.3595656218 0.484E-03 0.9335968981 0.0274872889 3129.1616 + 28 -154.3591950676 0.429E-03 0.9320100341 0.0274116029 3288.2607 + 31 -154.3591876871 0.404E-03 0.9320164790 0.0274192374 3420.4266 + 37 -154.3590004578 0.352E-03 0.9294700789 0.0274217123 3505.2316 + 38 -154.3589795055 0.343E-03 0.9295673695 0.0274117036 3639.9676 + 40 -154.3591409697 0.345E-03 0.9306818865 0.0274376415 3701.3796 + 41 -154.3592163000 0.345E-03 0.9311430578 0.0274539528 4239.5810 + 47 -154.3593251671 0.313E-03 0.9321412072 0.0274720695 4316.4976 + 50 -154.3594027553 0.301E-03 0.9326703284 0.0274858280 4379.2747 + 51 -154.3594920706 0.308E-03 0.9337022021 0.0274944941 4603.1936 + 54 -154.3594247237 0.313E-03 0.9335404879 0.0274774049 4621.6918 + 55 -154.3594331316 0.307E-03 0.9335621271 0.0274790710 4644.0476 + 58 -154.3593700871 0.294E-03 0.9333337652 0.0274633283 4841.4186 + 59 -154.3593872608 0.289E-03 0.9334385169 0.0274687674 4843.6976 + 61 -154.3593633298 0.299E-03 0.9333316472 0.0274641224 4903.1132 + 62 -154.3593168262 0.298E-03 0.9328913500 0.0274584840 4968.0635 + 63 -154.3592927747 0.294E-03 0.9326469797 0.0274548344 5032.2170 + 64 -154.3592982920 0.300E-03 0.9328305473 0.0274526928 5045.6551 +========== ================= =========== =============== =============== ================= + n_d = 358842 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11637.265184 s ] [ CPU TIME: 825016.916921 s ] <<<<< .. + +* Number of generators 358367 + +.. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11637.266282 s ] [ CPU TIME: 825016.995188 s ] <<<<< .. + +* Number of selectors 358367 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7823832536961625 + +Summary at N_det = 358842 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.21173830 +# PT2 -0.14755999 0.00030039 +# rPT2 -0.14361731 0.00029237 +# +# E+PT2 -154.35929829 0.00030039 +# E+rPT2 -154.35535561 0.00029237 +# ============ ============================= + + N_det = 358842 + N_states = 1 + N_sop = 70013 + + * State 1 + < S^2 > = 2.936250704094780E-012 + E = -154.211738297622 + Variance = 0.932830547296481 + PT norm = 0.165688541454334 + PT2 = -0.147559994403932 + rPT2 = -0.143617312448924 + E+PT2 = -154.359298292026 +/- 3.003919787290150E-004 + E+rPT2 = -154.355355610071 +/- 2.923657515747775E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.072850723049 + Vee = 148.455248316130 + Vecp = 0.000000000000000E+000 + T = 153.882394302345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1942 -154.38121818 + -0.2514 -154.38233945 + -0.3078 -154.38296243 + -0.3574 -154.38376749 + -0.3989 -154.38475677 + -0.4332 -154.38584353 + -0.4606 -154.38681572 + =========== =================== + +* Number of unique beta determinants 114658 +* Number of unique alpha determinants 114658 + +.. >>>>> [ RES MEM : 25.980194 GB ] [ VIRT MEM : 30.983410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11801.132356 s ] [ CPU TIME: 836111.076733 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 717690 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.475168626755476 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2117383539 0.000000 0.815E-02 + 2 -154.2510490319 0.000001 0.252E-03 + 3 -154.2513020093 0.000000 0.291E-04 + 4 -154.2513373172 0.000000 0.561E-06 + 5 -154.2513385467 0.000000 0.310E-07 + 6 -154.2513386145 0.000000 0.179E-08 + 7 -154.2513386186 0.000000 0.788E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.639973 GB ] [ VIRT MEM : 31.867203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12931.372935 s ] [ CPU TIME: 912447.789084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.062656 GB ] [ VIRT MEM : 31.063969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12931.447426 s ] [ CPU TIME: 912452.999830 s ] <<<<< .. + +* Energy of state 1 -154.2513386186224 +* S^2 of state 1 0.2873648258979800E-11 +* Saved determinants 717690 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12948.406034 s ] [ CPU TIME: 912734.712599 s ] <<<<< .. + +* Number of generators 715974 + +.. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12948.408000 s ] [ CPU TIME: 912734.852477 s ] <<<<< .. + +* Number of selectors 715974 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* PT2 Energy denominator -154.2513386186224 + +.. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12948.975375 s ] [ CPU TIME: 912773.742135 s ] <<<<< .. + +* Number of generators 715974 + +.. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12948.977288 s ] [ CPU TIME: 912773.878404 s ] <<<<< .. + +* Number of selectors 715974 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* Number of tasks 1307620 +* Number of fragmented tasks 63410 +* Number of threads for PT2 72 +* Memory (Gb) 17.12049643315375 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3620424884 0.280E-02 0.7373480082 0.0192497249 1922.2246 + 6 -154.3612363393 0.142E-02 0.7293649961 0.0191447776 2106.5942 + 7 -154.3610468234 0.120E-02 0.7291066624 0.0191085903 2173.6333 + 9 -154.3613192384 0.975E-03 0.7300351717 0.0191653074 2675.2052 + 11 -154.3615949822 0.827E-03 0.7302522900 0.0192436993 2798.9712 + 12 -154.3619733546 0.819E-03 0.7334335955 0.0192985697 3228.9103 + 13 -154.3618089810 0.771E-03 0.7328668482 0.0192537221 3250.8192 + 14 -154.3617035957 0.720E-03 0.7320203273 0.0192398653 3317.4593 + 15 -154.3618924252 0.697E-03 0.7329488321 0.0192793058 3457.2056 + 18 -154.3616876909 0.665E-03 0.7321445854 0.0192329095 3608.0052 + 19 -154.3617997553 0.636E-03 0.7332673421 0.0192499462 4072.7573 + 22 -154.3623774210 0.648E-03 0.7368725365 0.0193521965 4206.3292 + 23 -154.3624724842 0.626E-03 0.7377380143 0.0193601829 4349.2302 + 24 -154.3624417018 0.600E-03 0.7370708831 0.0193650607 4372.2263 + 25 -154.3624308322 0.576E-03 0.7369815229 0.0193607050 4421.9912 + 26 -154.3625257452 0.561E-03 0.7380173352 0.0193644993 4543.8222 + 27 -154.3625625401 0.518E-03 0.7378752193 0.0193735842 4695.6763 + 28 -154.3625780345 0.499E-03 0.7376750359 0.0193811936 4735.1026 + 29 -154.3626475509 0.487E-03 0.7384082927 0.0193850220 5042.9072 + 30 -154.3627159830 0.475E-03 0.7389477077 0.0193977541 5419.5023 + 32 -154.3626894522 0.448E-03 0.7384881608 0.0193962743 5895.2622 + 33 -154.3626360625 0.438E-03 0.7381186217 0.0193869885 6987.3485 + 47 -154.3627974172 0.353E-03 0.7379250883 0.0194503668 7282.9692 + 49 -154.3627021396 0.325E-03 0.7370919951 0.0194499624 7403.9021 + 50 -154.3626356419 0.325E-03 0.7366533823 0.0194379725 7730.7675 + 53 -154.3625925005 0.322E-03 0.7364153312 0.0194278640 8609.3601 + 65 -154.3627205957 0.285E-03 0.7373265258 0.0194511463 8683.2152 + 67 -154.3627532242 0.277E-03 0.7375081735 0.0194594821 8908.9316 + 68 -154.3627198013 0.275E-03 0.7372051092 0.0194557515 8973.7104 + 69 -154.3627512024 0.273E-03 0.7375754439 0.0194576465 10545.4227 + 81 -154.3626830114 0.272E-03 0.7370333691 0.0194444054 10971.0692 + 84 -154.3627572077 0.275E-03 0.7373184136 0.0194620255 11786.7434 + 91 -154.3627862397 0.266E-03 0.7371553278 0.0194765582 12137.5712 + 97 -154.3628369030 0.237E-03 0.7373644328 0.0194903365 12598.2823 + 110 -154.3628062431 0.219E-03 0.7372878176 0.0194832167 12616.4052 + 111 -154.3627739739 0.219E-03 0.7370132339 0.0194794445 12621.3242 + 113 -154.3628015928 0.214E-03 0.7376794423 0.0194689600 12718.5407 + 115 -154.3627948320 0.210E-03 0.7374472572 0.0194719440 12807.6255 +========== ================= =========== =============== =============== ================= + n_d = 717690 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25760.984844 s ] [ CPU TIME: 1832005.186971 s ] <<<<< .. + +* Number of generators 715974 + +.. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25760.986758 s ] [ CPU TIME: 1832005.323141 s ] <<<<< .. + +* Number of selectors 715974 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8356571221914891 + +Summary at N_det = 717690 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.25133862 +# PT2 -0.11146156 0.00020750 +# rPT2 -0.10933251 0.00020353 +# +# E+PT2 -154.36280018 0.00020750 +# E+rPT2 -154.36067113 0.00020353 +# ============ ============================= + + N_det = 717690 + N_states = 1 + N_sop = 136635 + + * State 1 + < S^2 > = 2.873648258979800E-012 + E = -154.251338618622 + Variance = 0.737442901708478 + PT norm = 0.139546296920953 + PT2 = -0.111461562022288 + rPT2 = -0.109332511549403 + E+PT2 = -154.362800180645 +/- 2.074968625944470E-004 + E+rPT2 = -154.360671130172 +/- 2.035334218762869E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.174734112235 + Vee = 148.452298732035 + Vecp = 0.000000000000000E+000 + T = 153.947626954626 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1436 -154.37762206 + -0.1942 -154.37953765 + -0.2514 -154.38082637 + -0.3078 -154.38161740 + -0.3574 -154.38240545 + -0.3989 -154.38327338 + -0.4332 -154.38419346 + =========== =================== + +* Number of unique beta determinants 226111 +* Number of unique alpha determinants 226111 + +.. >>>>> [ RES MEM : 24.418961 GB ] [ VIRT MEM : 29.556107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26170.669085 s ] [ CPU TIME: 1859344.631178 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1435389 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.935597047209740 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2513386491 0.000000 0.290E-02 + 2 -154.2654028761 0.000000 0.842E-04 + 3 -154.2655478619 0.000000 0.653E-05 + 4 -154.2655647958 0.000000 0.912E-06 + 5 -154.2655664306 0.000000 0.368E-07 + 6 -154.2655665152 0.000000 0.296E-08 + 7 -154.2655665214 0.000000 0.203E-09 + 8 -154.2655665218 0.000000 0.117E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.803696 GB ] [ VIRT MEM : 31.322735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29400.239902 s ] [ CPU TIME: 2074356.875538 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.584694 GB ] [ VIRT MEM : 29.717255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29400.380732 s ] [ CPU TIME: 2074361.940304 s ] <<<<< .. + +* Energy of state 1 -154.2655665218461 +* S^2 of state 1 0.2021473585207673E-10 +* Saved determinants 1435389 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29433.138677 s ] [ CPU TIME: 2074855.737226 s ] <<<<< .. + +* Number of generators 1419153 + +.. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29433.142081 s ] [ CPU TIME: 2074855.982293 s ] <<<<< .. + +* Number of selectors 1419153 +* Number of comb teeth 100 +* pt2_n_tasks_max 142 +* PT2 Energy denominator -154.2655665218461 + +.. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29434.263783 s ] [ CPU TIME: 2074916.640075 s ] <<<<< .. + +* Number of generators 1419153 + +.. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29434.267249 s ] [ CPU TIME: 2074916.889466 s ] <<<<< .. + +* Number of selectors 1419153 +* Number of comb teeth 100 +* pt2_n_tasks_max 142 +* Number of tasks 2424576 +* Number of fragmented tasks 69587 +* Number of threads for PT2 72 +* Memory (Gb) 34.19991969432682 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3650378358 0.707E-03 0.6645025393 0.0169897354 4955.5220 + 11 -154.3651566747 0.613E-03 0.6718468952 0.0168599943 5055.2709 + 12 -154.3651131790 0.560E-03 0.6713187392 0.0168671556 5199.4112 + 13 -154.3649479497 0.541E-03 0.6701351569 0.0168384350 7119.9771 + 20 -154.3642034516 0.571E-03 0.6658370130 0.0166886150 7932.3638 + 25 -154.3641889615 0.475E-03 0.6675060680 0.0166634940 9184.9228 + 30 -154.3645541961 0.438E-03 0.6706454130 0.0167206902 10042.9529 + 33 -154.3646359464 0.401E-03 0.6715624854 0.0167281098 10897.4819 + 43 -154.3645936142 0.347E-03 0.6703304321 0.0167440220 11157.6029 + 44 -154.3645363947 0.344E-03 0.6698197351 0.0167369122 12763.6308 + 50 -154.3647166353 0.310E-03 0.6711778319 0.0167659543 13995.7100 + 61 -154.3646592141 0.296E-03 0.6712999446 0.0167476551 15514.3499 + 76 -154.3647198363 0.261E-03 0.6721032629 0.0167521734 16252.5168 + 80 -154.3648359153 0.264E-03 0.6727349228 0.0167724295 16574.0209 + 81 -154.3648457051 0.261E-03 0.6730337687 0.0167699581 18323.3248 + 82 -154.3648280156 0.258E-03 0.6728485056 0.0167670719 18942.1569 + 89 -154.3648873548 0.248E-03 0.6730293604 0.0167790380 19097.4599 + 103 -154.3648402399 0.209E-03 0.6726435698 0.0167750069 19325.6849 + 104 -154.3648893638 0.212E-03 0.6729068204 0.0167846097 19402.4174 + 105 -154.3649235965 0.213E-03 0.6730487357 0.0167911648 20024.6417 + 107 -154.3649094735 0.210E-03 0.6729974119 0.0167887576 20958.9569 + 115 -154.3647635325 0.189E-03 0.6723104994 0.0167595875 21959.8829 + 116 -154.3647348222 0.189E-03 0.6721365858 0.0167542185 21968.6546 + 120 -154.3646919766 0.186E-03 0.6715475307 0.0167536905 22026.3164 + 124 -154.3647294725 0.184E-03 0.6717563860 0.0167603766 22121.5588 + 125 -154.3647323133 0.183E-03 0.6716059021 0.0167646489 22425.8748 + 126 -154.3647687278 0.185E-03 0.6719246811 0.0167696197 22497.4482 +========== ================= =========== =============== =============== ================= + n_d = 1435389 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51940.081395 s ] [ CPU TIME: 3689055.923411 s ] <<<<< .. + +* Number of generators 1419153 + +.. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51940.084831 s ] [ CPU TIME: 3689056.167160 s ] <<<<< .. + +* Number of selectors 1419153 +* Number of comb teeth 100 +* pt2_n_tasks_max 142 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8538440593417151 + +Summary at N_det = 1435389 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.26556652 +# PT2 -0.09923482 0.00017813 +# rPT2 -0.09759765 0.00017519 +# +# E+PT2 -154.36480134 0.00017813 +# E+rPT2 -154.36316417 0.00017519 +# ============ ============================= + + N_det = 1435389 + N_states = 1 + N_sop = 228670 + + * State 1 + < S^2 > = 2.021473585207673E-011 + E = -154.265566521846 + Variance = 0.672124695865934 + PT norm = 0.129517181816000 + PT2 = -9.923481760264356E-002 + rPT2 = -9.759764632716957E-002 + E+PT2 = -154.364801339449 +/- 1.781296234948984E-004 + E+rPT2 = -154.363164168173 +/- 1.751908494845044E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.205541469011 + Vee = 148.446484284513 + Vecp = 0.000000000000000E+000 + T = 153.970020855700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1093 -154.38389850 + -0.1436 -154.37917168 + -0.1942 -154.37987945 + -0.2514 -154.38075962 + -0.3078 -154.38138622 + -0.3574 -154.38203612 + -0.3989 -154.38275863 + =========== =================== + +* Number of unique beta determinants 396489 +* Number of unique alpha determinants 396489 + +.. >>>>> [ RES MEM : 30.159206 GB ] [ VIRT MEM : 35.579845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52807.831994 s ] [ CPU TIME: 3746588.308653 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2870783 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.616738073527813 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2655665232 0.000000 0.121E-02 + 2 -154.2709522262 0.000000 0.145E-03 + 3 -154.2711149222 0.000000 0.299E-04 + 4 -154.2711643984 0.000000 0.717E-05 + 5 -154.2711769220 0.000000 0.243E-06 + 6 -154.2711776666 0.000000 0.215E-07 + 7 -154.2711777180 0.000000 0.148E-08 + 8 -154.2711777213 0.000000 0.122E-09 + 9 -154.2711777215 0.000000 0.111E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.444809 GB ] [ VIRT MEM : 39.508724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60584.673706 s ] [ CPU TIME: 4262198.713311 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.878143 GB ] [ VIRT MEM : 36.299240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60584.984357 s ] [ CPU TIME: 4262205.611425 s ] <<<<< .. + +* Energy of state 1 -154.2711777215427 +* S^2 of state 1 0.6485850157132913E-10 +* Saved determinants 2870783 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60653.426732 s ] [ CPU TIME: 4263190.635611 s ] <<<<< .. + +* Number of generators 2822295 + +.. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60653.433194 s ] [ CPU TIME: 4263191.100452 s ] <<<<< .. + +* Number of selectors 2822295 +* Number of comb teeth 100 +* pt2_n_tasks_max 283 +* PT2 Energy denominator -154.2711777215427 + +.. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60655.977804 s ] [ CPU TIME: 4263302.975630 s ] <<<<< .. + +* Number of generators 2822295 + +.. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60655.984232 s ] [ CPU TIME: 4263303.437902 s ] <<<<< .. + +* Number of selectors 2822295 +* Number of comb teeth 100 +* pt2_n_tasks_max 283 +* Number of tasks 4542342 +* Number of fragmented tasks 72377 +* Number of threads for PT2 72 +* Memory (Gb) 68.35862082485110 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3682223152 0.200E-02 0.6683656324 0.0160256748 4077.7131 + 4 -154.3671085876 0.181E-02 0.6594692180 0.0158437538 4537.7044 + 5 -154.3667041386 0.143E-02 0.6529216416 0.0158562179 4768.4033 + 6 -154.3676507132 0.153E-02 0.6571653165 0.0160613181 7679.0976 + 13 -154.3665992043 0.100E-02 0.6523867834 0.0158564548 8118.7058 + 14 -154.3671301430 0.107E-02 0.6571084713 0.0159263386 8743.3922 + 15 -154.3673146891 0.101E-02 0.6585034301 0.0159516873 10077.6606 + 19 -154.3670254262 0.838E-03 0.6563763953 0.0159073108 11107.0134 + 23 -154.3673284398 0.785E-03 0.6593458964 0.0159451404 12153.4291 + 27 -154.3670606426 0.684E-03 0.6567260466 0.0159171204 12421.3773 + 29 -154.3669958514 0.615E-03 0.6568472670 0.0158974710 13935.2352 + 33 -154.3667593230 0.552E-03 0.6535997225 0.0159021936 14296.8612 + 34 -154.3668485757 0.543E-03 0.6548024765 0.0159050317 14320.2892 + 35 -154.3669956616 0.547E-03 0.6565792913 0.0159198804 14501.3197 + 36 -154.3668837796 0.544E-03 0.6556949823 0.0159023078 14735.9492 + 37 -154.3669902796 0.539E-03 0.6562025789 0.0159245986 14948.8784 + 38 -154.3668570205 0.523E-03 0.6559174520 0.0158880559 15618.7905 + 39 -154.3668173437 0.511E-03 0.6554566142 0.0158844206 16930.1241 + 43 -154.3665981236 0.500E-03 0.6535071013 0.0158556619 18846.4851 + 49 -154.3666030878 0.478E-03 0.6532926232 0.0158712353 20049.6502 + 52 -154.3667351132 0.456E-03 0.6545377175 0.0158873925 21989.3941 + 68 -154.3668975369 0.413E-03 0.6553577715 0.0159220629 23157.3203 + 71 -154.3669129060 0.399E-03 0.6553943840 0.0159267654 25246.6413 + 85 -154.3669938375 0.362E-03 0.6562892605 0.0159312576 25693.9741 + 87 -154.3670007911 0.354E-03 0.6562636617 0.0159337275 26188.9571 + 88 -154.3669952805 0.350E-03 0.6561894228 0.0159321735 26988.4511 + 92 -154.3670534298 0.329E-03 0.6566753695 0.0159403071 27441.7653 + 96 -154.3670471889 0.318E-03 0.6566207441 0.0159384280 27640.5442 + 97 -154.3670364834 0.315E-03 0.6566285944 0.0159349432 27782.2273 + 100 -154.3670095653 0.313E-03 0.6563624805 0.0159331719 28202.2423 + 101 -154.3670576739 0.314E-03 0.6568271401 0.0159379676 28217.3392 + 103 -154.3670212679 0.309E-03 0.6565234631 0.0159326302 30520.8297 + 105 -154.3670206593 0.303E-03 0.6566594790 0.0159302191 30577.3062 + 112 -154.3669931887 0.286E-03 0.6565266162 0.0159234166 31254.1922 + 120 -154.3669371039 0.270E-03 0.6562102164 0.0159115170 31577.1322 + 121 -154.3669993848 0.275E-03 0.6567040098 0.0159207903 31618.7702 + 122 -154.3670185254 0.273E-03 0.6567290284 0.0159255131 32886.9382 + 123 -154.3670315582 0.271E-03 0.6568042680 0.0159286025 34610.6881 + 126 -154.3670531619 0.269E-03 0.6570337762 0.0159313996 35767.2774 + 143 -154.3669414187 0.241E-03 0.6561731100 0.0159172901 35775.2022 + 144 -154.3669317318 0.239E-03 0.6560917854 0.0159165220 36004.6453 + 146 -154.3669117123 0.237E-03 0.6557826209 0.0159156224 36393.0265 + 147 -154.3669153340 0.235E-03 0.6558211583 0.0159156848 36748.0353 + 149 -154.3669291297 0.231E-03 0.6558666220 0.0159196054 37329.1213 + 152 -154.3669238140 0.228E-03 0.6560758691 0.0159138482 37438.6250 + 153 -154.3669598455 0.229E-03 0.6563655874 0.0159186956 39701.5431 + 167 -154.3669253561 0.216E-03 0.6559521760 0.0159163043 40049.8985 + 170 -154.3668415965 0.192E-03 0.6553382907 0.0159037735 40521.8791 + 171 -154.3668337023 0.191E-03 0.6552468454 0.0159029950 41028.8273 + 172 -154.3668226636 0.190E-03 0.6550863026 0.0159030920 41044.1169 + 174 -154.3668328206 0.189E-03 0.6552189247 0.0159035703 41115.9076 + 175 -154.3668221480 0.188E-03 0.6551696689 0.0159007436 41211.7316 + 176 -154.3668066357 0.187E-03 0.6550497276 0.0158984706 41780.6133 +========== ================= =========== =============== =============== ================= + n_d = 2870783 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102453.029739 s ] [ CPU TIME: 7259430.257642 s ] <<<<< .. + +* Number of generators 2822295 + +.. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102453.035969 s ] [ CPU TIME: 7259430.263800 s ] <<<<< .. + +* Number of selectors 2822295 +* Number of comb teeth 100 +* pt2_n_tasks_max 283 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8594796385046710 + +Summary at N_det = 2870783 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.27117772 +# PT2 -0.09563320 0.00018386 +# rPT2 -0.09413654 0.00018098 +# +# E+PT2 -154.36681092 0.00018386 +# E+rPT2 -154.36531426 0.00018098 +# ============ ============================= + + N_det = 2870783 + N_states = 1 + N_sop = 353366 + + * State 1 + < S^2 > = 6.485850157132913E-011 + E = -154.271177721543 + Variance = 0.655108953601177 + PT norm = 0.126090246594826 + PT2 = -9.563319625897886E-002 + rPT2 = -9.413654287105226E-002 + E+PT2 = -154.366810917802 +/- 1.838565665236109E-004 + E+rPT2 = -154.365314264414 +/- 1.809792230493330E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.213600219886 + Vee = 148.439680458145 + Vecp = 0.000000000000000E+000 + T = 153.979272233246 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0976 -154.42379348 + -0.1093 -154.39133004 + -0.1436 -154.38185629 + -0.1942 -154.38125077 + -0.2514 -154.38160878 + -0.3078 -154.38197666 + -0.3574 -154.38244804 + =========== =================== + +* Number of unique beta determinants 687055 +* Number of unique alpha determinants 687055 + +.. >>>>> [ RES MEM : 44.198082 GB ] [ VIRT MEM : 50.457508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104707.567796 s ] [ CPU TIME: 7409504.183677 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5741582 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.74999362230301 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2711777226 0.000000 0.880E-03 + 2 -154.2749529775 0.000000 0.126E-03 + 3 -154.2750859767 0.000000 0.284E-04 + 4 -154.2751380810 0.000000 0.741E-05 + 5 -154.2751544004 0.000000 0.442E-06 + 6 -154.2751559439 0.000000 0.726E-07 + 7 -154.2751560978 0.000000 0.676E-08 + 8 -154.2751561125 0.000000 0.771E-09 + 9 -154.2751561142 0.000000 0.857E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 49.261696 GB ] [ VIRT MEM : 56.804115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124919.153982 s ] [ CPU TIME: 8753104.587274 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.957256 GB ] [ VIRT MEM : 50.215233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124919.829701 s ] [ CPU TIME: 8753111.165293 s ] <<<<< .. + +* Energy of state 1 -154.2751561141601 +* S^2 of state 1 0.6444312424504365E-09 +* Saved determinants 5741582 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125050.461000 s ] [ CPU TIME: 8754872.104031 s ] <<<<< .. + +* Number of generators 5610594 + +.. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125050.473957 s ] [ CPU TIME: 8754873.009394 s ] <<<<< .. + +* Number of selectors 5610594 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2751561141601 + +.. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125056.739666 s ] [ CPU TIME: 8755125.017636 s ] <<<<< .. + +* Number of generators 5610594 + +.. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125056.751949 s ] [ CPU TIME: 8755125.029834 s ] <<<<< .. + +* Number of selectors 5610594 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7790763 +* Number of fragmented tasks 74218 +* Number of threads for PT2 66 +* Memory (Gb) 125.3711362271756 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3665185437 0.184E-02 0.6327821750 0.0149550495 5577.7359 + 4 -154.3676025670 0.171E-02 0.6373239512 0.0151977483 7133.7125 + 5 -154.3676446866 0.128E-02 0.6391485449 0.0151722526 7292.4483 + 6 -154.3672649396 0.110E-02 0.6368494943 0.0150873822 7707.4053 + 7 -154.3678903798 0.113E-02 0.6409538154 0.0151829210 9377.3445 + 9 -154.3674324805 0.106E-02 0.6353734724 0.0151689652 9547.7525 + 10 -154.3672176091 0.969E-03 0.6344636996 0.0151231982 10033.4636 + 11 -154.3670214368 0.897E-03 0.6353600641 0.0150432786 10235.9797 + 12 -154.3674488098 0.974E-03 0.6379840280 0.0151277296 11839.6920 + 14 -154.3675997779 0.836E-03 0.6392504291 0.0151481214 12495.2548 + 15 -154.3676791901 0.781E-03 0.6397129202 0.0151658539 12615.2515 + 17 -154.3674775056 0.703E-03 0.6383224759 0.0151335690 13584.4770 + 18 -154.3676507082 0.695E-03 0.6396067413 0.0151552767 13945.0852 + 19 -154.3677825008 0.670E-03 0.6414765358 0.0151607872 14135.9485 + 20 -154.3676153845 0.658E-03 0.6404910642 0.0151318842 14762.0205 + 22 -154.3678047002 0.618E-03 0.6421620912 0.0151547173 16841.2853 + 26 -154.3678754799 0.494E-03 0.6430078707 0.0151572504 18665.4761 + 27 -154.3679179391 0.477E-03 0.6430907360 0.0151693631 19255.6053 + 31 -154.3680935889 0.426E-03 0.6443135566 0.0152058398 20067.8506 + 32 -154.3682296458 0.435E-03 0.6452822141 0.0152305807 20764.3338 + 33 -154.3683968691 0.454E-03 0.6474395949 0.0152413996 21094.9823 + 34 -154.3683480888 0.443E-03 0.6470402702 0.0152335851 21182.2891 + 35 -154.3684683843 0.447E-03 0.6482251301 0.0152465838 21466.6328 + 36 -154.3685141193 0.439E-03 0.6483576771 0.0152571333 22315.9353 + 38 -154.3684998667 0.416E-03 0.6481108808 0.0152604931 22919.4353 + 39 -154.3686936273 0.449E-03 0.6492579577 0.0152941826 25718.7887 + 43 -154.3687677801 0.417E-03 0.6489844451 0.0153208066 26671.1492 + 48 -154.3688654845 0.395E-03 0.6505997141 0.0153316166 27772.2080 + 50 -154.3688385515 0.384E-03 0.6504938337 0.0153264315 28611.5550 + 53 -154.3688371320 0.364E-03 0.6500559661 0.0153326183 28743.9672 + 54 -154.3688178736 0.358E-03 0.6498014897 0.0153318599 29509.5593 + 55 -154.3688187169 0.351E-03 0.6497315762 0.0153317760 30215.6831 + 58 -154.3686679492 0.353E-03 0.6486162880 0.0153067421 30229.0719 + 59 -154.3686865921 0.348E-03 0.6488081180 0.0153076130 31016.4356 + 60 -154.3688135231 0.365E-03 0.6498929515 0.0153233018 33481.4112 + 65 -154.3686750919 0.353E-03 0.6487915647 0.0153055417 33763.3785 + 71 -154.3688641284 0.335E-03 0.6502601873 0.0153329863 34033.9223 + 73 -154.3688224636 0.330E-03 0.6498783083 0.0153265464 35631.6272 + 78 -154.3688997959 0.314E-03 0.6501359557 0.0153470282 35923.7286 + 80 -154.3689026623 0.307E-03 0.6502082488 0.0153479372 36184.2106 + 81 -154.3688187542 0.314E-03 0.6496576182 0.0153339909 36441.8454 + 82 -154.3688464903 0.312E-03 0.6499588705 0.0153364098 37287.0737 + 84 -154.3688329627 0.305E-03 0.6497541472 0.0153358345 37683.9267 + 85 -154.3688112994 0.302E-03 0.6495318497 0.0153331838 37727.9758 + 86 -154.3688440499 0.299E-03 0.6497145052 0.0153393372 38289.6897 + 87 -154.3687920736 0.300E-03 0.6493771697 0.0153303979 38360.0888 + 89 -154.3687142384 0.303E-03 0.6487215937 0.0153201296 38945.2853 + 91 -154.3687440487 0.297E-03 0.6488904001 0.0153248287 39965.0291 + 93 -154.3687109485 0.292E-03 0.6484488782 0.0153224168 40648.6098 + 96 -154.3686827413 0.284E-03 0.6481663678 0.0153197242 40924.1359 + 97 -154.3686560448 0.282E-03 0.6479778613 0.0153159846 40969.1880 + 98 -154.3686452055 0.279E-03 0.6480933293 0.0153111730 41021.7395 + 100 -154.3686593822 0.274E-03 0.6480727570 0.0153163416 41507.1386 + 101 -154.3686290426 0.273E-03 0.6478566245 0.0153118151 41750.1353 + 103 -154.3686744420 0.256E-03 0.6480696497 0.0153211285 44736.7857 + 111 -154.3686939587 0.250E-03 0.6482767660 0.0153237440 46505.7812 + 114 -154.3687419169 0.256E-03 0.6485865358 0.0153325342 47043.9966 + 123 -154.3685634694 0.241E-03 0.6474306768 0.0153031254 47131.1296 + 124 -154.3685139536 0.244E-03 0.6470758938 0.0152958064 47606.7628 + 125 -154.3684935252 0.243E-03 0.6468496614 0.0152940933 47889.1452 + 126 -154.3684742807 0.242E-03 0.6466708639 0.0152912162 51168.1483 + 141 -154.3684060661 0.224E-03 0.6457188294 0.0152880677 51876.1106 + 142 -154.3684123685 0.223E-03 0.6456280178 0.0152917823 51960.4119 + 143 -154.3683951333 0.222E-03 0.6455165786 0.0152887216 52370.8905 + 145 -154.3683949253 0.219E-03 0.6454593394 0.0152900116 52738.5936 + 146 -154.3684051319 0.218E-03 0.6454894644 0.0152917697 53443.9544 + 149 -154.3684027947 0.214E-03 0.6455105174 0.0152910281 53730.7365 + 151 -154.3683857234 0.212E-03 0.6453727162 0.0152886100 54280.4394 + 152 -154.3683727170 0.211E-03 0.6452782543 0.0152867414 54513.5909 + 153 -154.3683786245 0.209E-03 0.6454217435 0.0152864546 55173.4749 + 154 -154.3683841984 0.208E-03 0.6455127490 0.0152861295 55534.9066 + 155 -154.3683712621 0.207E-03 0.6454233055 0.0152846167 56867.7451 + 161 -154.3683665690 0.203E-03 0.6454698819 0.0152823780 57115.1869 + 163 -154.3683355787 0.202E-03 0.6452182291 0.0152780493 57439.8318 + 165 -154.3683632101 0.202E-03 0.6455131765 0.0152794956 57979.1837 + 167 -154.3683700286 0.199E-03 0.6456044020 0.0152795048 59477.6483 + 170 -154.3683141837 0.199E-03 0.6450544680 0.0152734900 59532.6346 + 171 -154.3683260256 0.198E-03 0.6450245252 0.0152777317 59552.5101 + 172 -154.3683511565 0.198E-03 0.6451643110 0.0152825371 62287.1602 + 183 -154.3683368644 0.190E-03 0.6449377801 0.0152821973 62404.8095 + 188 -154.3683102608 0.187E-03 0.6445970443 0.0152808050 62678.4370 + 189 -154.3683472366 0.183E-03 0.6448669506 0.0152861588 63195.3627 + 190 -154.3683486644 0.182E-03 0.6449118560 0.0152855396 63459.7392 + 191 -154.3683479196 0.181E-03 0.6448630160 0.0152862905 63861.9474 +========== ================= =========== =============== =============== ================= + n_d = 5741582 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188950.971631 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 5610594 + +.. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188950.984067 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 5610594 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8633372501927665 + +Summary at N_det = 5741582 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.27515611 +# PT2 -0.09317569 0.00018061 +# rPT2 -0.09177296 0.00017789 +# +# E+PT2 -154.36833181 0.00018061 +# E+rPT2 -154.36692907 0.00017789 +# ============ ============================= + + N_det = 5741582 + N_states = 1 + N_sop = 535883 + + * State 1 + < S^2 > = 6.444312424504365E-010 + E = -154.275156114160 + Variance = 0.644701029171421 + PT norm = 0.123631750249897 + PT2 = -9.317569167988102E-002 + rPT2 = -9.177295946167024E-002 + E+PT2 = -154.368331805840 +/- 1.806083918195340E-004 + E+rPT2 = -154.366929073622 +/- 1.778893864060309E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.218923932599 + Vee = 148.433691965929 + Vecp = 0.000000000000000E+000 + T = 153.986606045558 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0941 -154.42962871 + -0.0976 -154.42604403 + -0.1093 -154.39676554 + -0.1436 -154.38428027 + -0.1942 -154.38264975 + -0.2514 -154.38258501 + -0.3078 -154.38273523 + =========== =================== + +* Number of unique beta determinants 1185954 +* Number of unique alpha determinants 1185954 + +.. >>>>> [ RES MEM : 53.548988 GB ] [ VIRT MEM : 61.432934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195892.205480 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11483185 +* Number of threads for diagonalization 72 +* Memory(Gb) 20.64124264940619 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2751561153 0.000000 0.848E-03 + 2 -154.2789282137 0.000000 0.108E-03 + 3 -154.2790354389 0.000000 0.254E-04 + 4 -154.2790887390 0.000000 0.869E-05 + 5 -154.2791157079 0.000000 0.853E-06 + 6 -154.2791186571 0.000000 0.157E-06 + 7 -154.2791190155 0.000000 0.259E-07 + 8 -154.2791190744 0.000000 0.340E-08 + 9 -154.2791190839 0.000000 0.422E-09 + 10 -154.2791190849 0.000000 0.367E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.481316 GB ] [ VIRT MEM : 75.421761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264709.006777 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 54.358967 GB ] [ VIRT MEM : 62.244987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264710.328302 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2791190849395 +* S^2 of state 1 0.1284075799023704E-09 +* Saved determinants 11483185 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264987.375539 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11218208 + +.. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264987.400989 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11218208 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2791190849395 + +.. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264998.280738 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11218208 + +.. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264998.304892 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11218208 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13399986 +* Number of fragmented tasks 76031 +* Number of threads for PT2 30 +* Memory (Gb) 113.2611837095022 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3730948631 0.235E-02 0.6473353773 0.0154306101 11087.5806 + 4 -154.3716950319 0.220E-02 0.6421105345 0.0151167563 12832.8177 + 5 -154.3712039235 0.172E-02 0.6403974289 0.0150023716 14223.5259 + 6 -154.3704645933 0.159E-02 0.6359111152 0.0148748149 16019.6666 + 7 -154.3698158305 0.149E-02 0.6313975715 0.0147588213 17771.7577 + 8 -154.3698424768 0.127E-02 0.6316995680 0.0147546995 20581.9830 + 10 -154.3701138125 0.104E-02 0.6338482194 0.0148041977 20981.5666 + 11 -154.3697129272 0.982E-03 0.6315630254 0.0147258142 21949.7462 + 12 -154.3696410770 0.897E-03 0.6306857150 0.0147268873 23093.9545 + 13 -154.3696499645 0.824E-03 0.6307184605 0.0147261599 24154.5822 + 14 -154.3697483948 0.768E-03 0.6311479857 0.0147456621 25342.5220 + 15 -154.3701110275 0.814E-03 0.6344324171 0.0147906886 26699.9412 + 17 -154.3706300171 0.893E-03 0.6379275413 0.0148721062 27516.6954 + 18 -154.3705415716 0.846E-03 0.6375017623 0.0148538778 28605.4690 + 19 -154.3706582232 0.809E-03 0.6389038713 0.0148560438 30393.8221 + 20 -154.3703603708 0.824E-03 0.6365581200 0.0148108208 31215.6799 + 21 -154.3703788404 0.783E-03 0.6365563011 0.0148147596 31781.0958 + 22 -154.3704210191 0.791E-03 0.6366702812 0.0148176538 32804.0171 + 23 -154.3704674163 0.757E-03 0.6369230229 0.0148242262 35213.8682 + 25 -154.3703482145 0.732E-03 0.6362672812 0.0148002852 36017.2545 + 26 -154.3702374970 0.711E-03 0.6356199551 0.0147808796 36086.8915 + 27 -154.3703652503 0.696E-03 0.6370550606 0.0147848034 37248.2791 + 28 -154.3703797564 0.671E-03 0.6369924567 0.0147887721 38489.8749 + 29 -154.3704638480 0.653E-03 0.6377989167 0.0147981902 39685.2413 + 30 -154.3704090651 0.633E-03 0.6372082445 0.0147909555 40897.8996 + 31 -154.3703636564 0.614E-03 0.6370423127 0.0147790349 41756.0240 + 32 -154.3703192807 0.596E-03 0.6370432032 0.0147650274 42712.6128 + 33 -154.3703469208 0.578E-03 0.6372422332 0.0147684792 43329.5210 + 34 -154.3703319391 0.548E-03 0.6374302340 0.0147618667 45963.2192 + 36 -154.3702635767 0.523E-03 0.6370740693 0.0147505572 46089.6258 + 37 -154.3703444146 0.515E-03 0.6376343003 0.0147689088 47074.4760 + 38 -154.3704258889 0.508E-03 0.6381988066 0.0147891561 47415.0563 + 39 -154.3704149664 0.494E-03 0.6381538512 0.0147871500 48205.4800 + 40 -154.3704203219 0.482E-03 0.6380163053 0.0147912251 49201.4121 + 41 -154.3704981438 0.476E-03 0.6386799275 0.0147975829 50176.3336 + 42 -154.3705186707 0.465E-03 0.6391812210 0.0147964652 51155.3054 + 43 -154.3703113645 0.436E-03 0.6381472238 0.0147564523 53091.0928 + 45 -154.3706152373 0.473E-03 0.6408681336 0.0147954290 54228.4583 + 47 -154.3707054952 0.458E-03 0.6421084357 0.0147994907 55234.5644 + 48 -154.3707114760 0.448E-03 0.6423339989 0.0147967216 55827.1899 + 49 -154.3707085297 0.439E-03 0.6423732545 0.0147947804 56429.4341 + 50 -154.3706245761 0.438E-03 0.6417657435 0.0147807820 57455.3101 + 51 -154.3706423443 0.423E-03 0.6421370423 0.0147785777 58168.5938 + 52 -154.3706451125 0.414E-03 0.6424816839 0.0147769398 59207.0391 + 53 -154.3706625507 0.407E-03 0.6425287698 0.0147798771 59436.7374 + 54 -154.3707088233 0.402E-03 0.6428125875 0.0147869966 60875.8022 + 55 -154.3706969417 0.395E-03 0.6426241525 0.0147888257 61224.1008 + 56 -154.3707361961 0.390E-03 0.6428633127 0.0147953362 61373.7219 + 57 -154.3706551430 0.391E-03 0.6421888364 0.0147836633 61984.7953 + 58 -154.3705957345 0.389E-03 0.6417186999 0.0147744325 62383.3534 + 59 -154.3706270404 0.384E-03 0.6421834652 0.0147735128 62450.2161 + 60 -154.3705685964 0.382E-03 0.6417673990 0.0147633766 63356.4660 + 61 -154.3704212213 0.393E-03 0.6406089081 0.0147405062 63644.1153 + 62 -154.3704012746 0.388E-03 0.6403752572 0.0147381161 64900.9482 + 63 -154.3704236473 0.382E-03 0.6402994692 0.0147501560 65980.4429 + 65 -154.3703951122 0.371E-03 0.6404401133 0.0147382043 66099.8574 + 66 -154.3704130435 0.366E-03 0.6404282195 0.0147434586 66252.8810 + 67 -154.3703929851 0.361E-03 0.6403030516 0.0147396343 66974.7950 + 68 -154.3703911109 0.355E-03 0.6403466948 0.0147371163 67708.9618 + 69 -154.3704008286 0.350E-03 0.6403623769 0.0147418900 68465.2241 + 70 -154.3703229285 0.354E-03 0.6397746274 0.0147298113 68617.0524 + 71 -154.3703454456 0.350E-03 0.6401142811 0.0147299734 71210.2965 + 75 -154.3702445212 0.341E-03 0.6392329822 0.0147158235 71996.6531 + 76 -154.3702089705 0.338E-03 0.6388281646 0.0147125184 72524.1350 + 77 -154.3701884799 0.335E-03 0.6386580718 0.0147106259 73130.6829 + 78 -154.3701461991 0.315E-03 0.6383731932 0.0147050411 73900.1371 + 79 -154.3702024946 0.316E-03 0.6387180733 0.0147139332 73949.9596 + 80 -154.3701623947 0.314E-03 0.6384700574 0.0147069818 75143.5206 + 81 -154.3701662903 0.310E-03 0.6384847885 0.0147069427 75367.2520 + 82 -154.3701365172 0.308E-03 0.6382605937 0.0147021480 76141.4323 + 83 -154.3701752461 0.307E-03 0.6382703856 0.0147149186 76603.3018 + 84 -154.3701687064 0.303E-03 0.6381571040 0.0147148266 77485.8983 + 85 -154.3701434353 0.301E-03 0.6379749887 0.0147103558 78007.5515 + 86 -154.3701691051 0.298E-03 0.6381362942 0.0147146053 78679.4020 + 87 -154.3701945059 0.296E-03 0.6383527596 0.0147179648 79310.5901 + 88 -154.3701545135 0.295E-03 0.6379659301 0.0147127138 79504.6896 + 89 -154.3701667086 0.292E-03 0.6381323025 0.0147126372 81627.5311 + 92 -154.3701160714 0.285E-03 0.6374625706 0.0147098199 82188.9151 + 93 -154.3701688412 0.287E-03 0.6379659108 0.0147153009 82903.8370 + 94 -154.3701565395 0.284E-03 0.6379672957 0.0147115168 82968.4063 + 95 -154.3701308000 0.283E-03 0.6378870536 0.0147056407 83188.2320 + 96 -154.3701342541 0.280E-03 0.6379387447 0.0147064749 84160.2242 + 97 -154.3700722734 0.270E-03 0.6373988179 0.0147009992 85069.6191 + 98 -154.3700346649 0.270E-03 0.6370129532 0.0146978329 85415.3844 + 99 -154.3700210720 0.267E-03 0.6368190852 0.0146968847 85418.7509 + 100 -154.3700607872 0.267E-03 0.6373840777 0.0146980228 86024.9807 + 101 -154.3700041492 0.271E-03 0.6368683620 0.0146912778 86613.5446 + 103 -154.3699921820 0.268E-03 0.6368499474 0.0146880089 88091.2653 + 104 -154.3699866103 0.266E-03 0.6367295663 0.0146881915 88543.1942 + 105 -154.3699489296 0.266E-03 0.6364699939 0.0146821491 89617.7566 + 106 -154.3699494346 0.264E-03 0.6365606707 0.0146802464 89655.0097 + 107 -154.3699569245 0.261E-03 0.6366652955 0.0146808622 90626.4165 + 110 -154.3699899350 0.258E-03 0.6368455564 0.0146863362 90851.8099 + 111 -154.3699870513 0.256E-03 0.6367546881 0.0146871492 91660.1923 + 112 -154.3699941752 0.254E-03 0.6368404558 0.0146880272 92010.8097 + 113 -154.3699872210 0.252E-03 0.6367043006 0.0146878516 92819.9791 + 114 -154.3699915749 0.249E-03 0.6367435592 0.0146883077 93660.6991 + 115 -154.3699916929 0.252E-03 0.6366751320 0.0146904686 93979.9354 + 116 -154.3700290222 0.253E-03 0.6369575837 0.0146973138 94655.4509 + 118 -154.3700235705 0.248E-03 0.6369895552 0.0146949066 94787.2561 + 119 -154.3700591212 0.249E-03 0.6373787197 0.0146982534 94991.7094 + 120 -154.3700770373 0.247E-03 0.6374400415 0.0147017049 95946.7047 + 121 -154.3700890199 0.246E-03 0.6374464598 0.0147044153 95954.8693 + 122 -154.3700744144 0.244E-03 0.6373232949 0.0147025338 97038.4989 + 123 -154.3700954938 0.243E-03 0.6375528552 0.0147046784 98036.1071 + 124 -154.3700958799 0.241E-03 0.6376594113 0.0147022077 98561.5517 + 125 -154.3700911076 0.239E-03 0.6374378460 0.0147059154 99045.9367 + 126 -154.3700880555 0.237E-03 0.6373562194 0.0147063537 ********** + 128 -154.3701226876 0.235E-03 0.6375376081 0.0147123678 ********** + 131 -154.3701136222 0.231E-03 0.6375525725 0.0147101314 ********** + 133 -154.3701248566 0.228E-03 0.6376585111 0.0147113870 ********** + 134 -154.3701033708 0.227E-03 0.6374053180 0.0147096913 ********** + 135 -154.3701012653 0.223E-03 0.6374095319 0.0147083912 ********** + 137 -154.3701053291 0.220E-03 0.6375977289 0.0147062417 ********** + 138 -154.3701151754 0.218E-03 0.6376354044 0.0147078589 ********** + 139 -154.3701076265 0.217E-03 0.6375345568 0.0147070447 ********** + 140 -154.3700773298 0.217E-03 0.6372852641 0.0147030193 ********** + 141 -154.3700601428 0.216E-03 0.6371540254 0.0147003701 ********** + 142 -154.3700935449 0.217E-03 0.6375638216 0.0147030444 ********** + 143 -154.3700914510 0.216E-03 0.6375780680 0.0147020034 ********** + 144 -154.3700872804 0.215E-03 0.6375839848 0.0147007411 ********** + 145 -154.3701092579 0.214E-03 0.6378447468 0.0147025997 ********** + 146 -154.3700988567 0.213E-03 0.6378420629 0.0146999277 ********** + 147 -154.3701125071 0.212E-03 0.6379837618 0.0147012783 ********** + 148 -154.3701072847 0.211E-03 0.6379067971 0.0147008436 ********** + 149 -154.3701165889 0.209E-03 0.6380168867 0.0147019413 ********** + 153 -154.3701351656 0.209E-03 0.6382579102 0.0147019982 ********** + 154 -154.3701436792 0.208E-03 0.6383222828 0.0147036879 ********** + 155 -154.3701507718 0.207E-03 0.6384158927 0.0147042031 ********** + 156 -154.3701290901 0.206E-03 0.6382393233 0.0147005370 ********** + 157 -154.3701031274 0.207E-03 0.6380416091 0.0146967159 ********** + 159 -154.3701224906 0.205E-03 0.6381814472 0.0146991344 ********** + 162 -154.3700710665 0.205E-03 0.6377663429 0.0146912909 ********** + 163 -154.3700740142 0.204E-03 0.6377520996 0.0146926344 ********** + 165 -154.3700529349 0.202E-03 0.6375565992 0.0146900021 ********** + 167 -154.3700542089 0.200E-03 0.6375055812 0.0146913635 ********** + 168 -154.3700369803 0.199E-03 0.6374179743 0.0146877856 ********** + 169 -154.3700270121 0.198E-03 0.6373907497 0.0146852301 ********** + 170 -154.3700443864 0.198E-03 0.6374292167 0.0146906999 ********** + 171 -154.3700336006 0.197E-03 0.6373537157 0.0146890961 ********** + 172 -154.3700536360 0.197E-03 0.6374648340 0.0146926214 ********** + 173 -154.3700623386 0.196E-03 0.6375156496 0.0146940399 ********** + 174 -154.3700595148 0.195E-03 0.6375551984 0.0146933137 ********** + 175 -154.3700355333 0.195E-03 0.6373904058 0.0146896335 ********** + 176 -154.3700298852 0.194E-03 0.6372721598 0.0146904172 ********** + 177 -154.3700034924 0.195E-03 0.6370627112 0.0146864926 ********** + 180 -154.3699899848 0.192E-03 0.6370006073 0.0146837013 ********** + 181 -154.3700165592 0.193E-03 0.6371210627 0.0146887893 ********** + 182 -154.3700213905 0.192E-03 0.6371975028 0.0146884062 ********** + 183 -154.3700360380 0.191E-03 0.6374244059 0.0146887032 ********** + 186 -154.3700272531 0.189E-03 0.6372808595 0.0146893088 ********** + 188 -154.3700238266 0.188E-03 0.6371259240 0.0146908659 ********** + 189 -154.3700502270 0.184E-03 0.6372869525 0.0146955337 ********** + 190 -154.3700513037 0.183E-03 0.6373169068 0.0146954162 ********** + 191 -154.3700488725 0.183E-03 0.6373045868 0.0146952003 ********** + 192 -154.3700349785 0.182E-03 0.6372191465 0.0146931564 ********** + 193 -154.3700254399 0.181E-03 0.6372321850 0.0146905766 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397161.268918 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11218208 + +.. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397161.293681 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11218208 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 11483185 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.27911908 +# PT2 -0.09090635 0.00018140 +# rPT2 -0.08959022 0.00017877 +# +# E+PT2 -154.37002544 0.00018140 +# E+rPT2 -154.36870931 0.00017877 +# ============ ============================= + + N_det = 11483185 + N_states = 1 + N_sop = 862081 + + * State 1 + < S^2 > = 1.284075799023704E-010 + E = -154.279119084939 + Variance = 0.637232184964363 + PT norm = 0.121204689039290 + PT2 = -9.090635499158908E-002 + rPT2 = -8.959022295462163E-002 + E+PT2 = -154.370025439931 +/- 1.814006399873837E-004 + E+rPT2 = -154.368709307894 +/- 1.787743418167455E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.225874745633 + Vee = 148.428445209754 + Vecp = 0.000000000000000E+000 + T = 153.994840643987 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0918 -154.44177886 + -0.0941 -154.43548185 + -0.0976 -154.43011726 + -0.1093 -154.40212964 + -0.1436 -154.38680081 + -0.1942 -154.38415806 + -0.2514 -154.38368671 + =========== =================== + +Wall time: 110:21:22 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.natorb.out new file mode 100644 index 0000000..e1bab65 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.natorb.out @@ -0,0 +1,462 @@ +Date: 10/03/2021 00:53:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.48:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016310 s ] [ CPU TIME: 0.030806 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023607 s ] [ CPU TIME: 0.031233 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034510 s ] [ CPU TIME: 0.032119 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046551 s ] [ CPU TIME: 0.033175 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160020 s ] [ CPU TIME: 5.918013 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196291 s ] [ CPU TIME: 8.258749 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 11483185 +* Dimension of the psi arrays 11483185 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1185954 +* Number of unique alpha determinants 1185954 + Read psi_coef 11483185 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.073685 GB ] [ VIRT MEM : 10.079739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.614371 s ] [ CPU TIME: 10419.164575 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 129 130 131 132 + 133 134 135 136 137 138 + 139 140 141 142 143 144 + 145 146 147 148 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27.9998938721 + 249 0.0000064530 27.9999003252 + 250 0.0000064107 27.9999067359 + 251 0.0000060119 27.9999127477 + 252 0.0000055809 27.9999183287 + 253 0.0000055300 27.9999238587 + 254 0.0000053510 27.9999292097 + 255 0.0000050523 27.9999342620 + 256 0.0000050318 27.9999392938 + 257 0.0000049886 27.9999442824 + 258 0.0000048740 27.9999491564 + 259 0.0000047391 27.9999538955 + 260 0.0000043245 27.9999582200 + 261 0.0000038581 27.9999620781 + 262 0.0000037512 27.9999658293 + 263 0.0000037424 27.9999695717 + 264 0.0000035014 27.9999730731 + 265 0.0000032966 27.9999763697 + 266 0.0000028503 27.9999792200 + 267 0.0000027301 27.9999819501 + 268 0.0000027182 27.9999846683 + 269 0.0000025742 27.9999872425 + 270 0.0000023919 27.9999896344 + 271 0.0000020307 27.9999916652 + 272 0.0000018990 27.9999935642 + 273 0.0000017405 27.9999953046 + 274 0.0000016672 27.9999969718 + 275 0.0000016234 27.9999985952 + 276 0.0000014048 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.673534 s ] [ CPU TIME: 10423.368554 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.674415 s ] [ CPU TIME: 10423.431915 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:05:44 + diff --git a/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.nofci.out new file mode 100644 index 0000000..b76f82f --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.nofci.out @@ -0,0 +1,4499 @@ +Date: 10/03/2021 00:59:13 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.48:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000865 s ] [ CPU TIME: 0.133708 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002626 s ] [ CPU TIME: 0.232693 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029258 s ] [ CPU TIME: 1.755907 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040943 s ] [ CPU TIME: 2.420904 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034515 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076714 s ] [ CPU TIME: 4.557281 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080183 s ] [ CPU TIME: 4.775482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087661 s ] [ CPU TIME: 5.139876 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 5.455466 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 5.746794 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099713 s ] [ CPU TIME: 5.818132 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272456 s ] [ CPU TIME: 16.382402 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036636 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275658 s ] [ CPU TIME: 16.597697 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.283583 s ] [ CPU TIME: 17.126952 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.286113 s ] [ CPU TIME: 17.297184 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 8071.41983795166 MB + Number of AO integrals : 649613741 + cpu time : 5362.67664600000 s + wall time : 97.6181221008301 s ( x 54.9352572103454 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.652740 GB ] [ VIRT MEM : 13.504604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.887258 s ] [ CPU TIME: 5370.830272 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 9.687500 % in 59.7838430404663 s 7279.96973419189 MB + 10.00000 % in 115.305239915848 s 11987.5006332397 MB + 45.00000 % in 225.529855012894 s 12123.8516273499 MB + 72.50000 % in 336.749045848846 s 12080.5895843506 MB + Molecular integrals provided: + Size of MO map 11744.5463600159 MB + Number of MO integrals: 598136856 + cpu time : 26235.6346060000 s + wall time : 399.525295019150 s ( x 65.6670176659090 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.256438 s ] [ CPU TIME: 31604.959249 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.258101 s ] [ CPU TIME: 31605.067799 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.268907 s ] [ CPU TIME: 31605.779835 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.269544 s ] [ CPU TIME: 31605.822470 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 22.646168 GB ] [ VIRT MEM : 29.555782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.331019 s ] [ CPU TIME: 31609.933593 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.572148 s ] [ CPU TIME: 31626.466669 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.572792 s ] [ CPU TIME: 31626.510850 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.563366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.573933 s ] [ CPU TIME: 31626.589274 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.580722 s ] [ CPU TIME: 31627.027227 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.581346 s ] [ CPU TIME: 31627.070152 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.597017 s ] [ CPU TIME: 31628.133519 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.597639 s ] [ CPU TIME: 31628.176520 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.019037 s ] [ CPU TIME: 31714.461067 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.035972 s ] [ CPU TIME: 31714.461910 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.078645 s ] [ CPU TIME: 31716.350766 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.079292 s ] [ CPU TIME: 31716.396819 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 24.888935 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.113494 s ] [ CPU TIME: 31718.796237 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.138216 s ] [ CPU TIME: 31720.545915 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.254023 s ] [ CPU TIME: 31728.816310 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.254639 s ] [ CPU TIME: 31728.861308 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.255272 s ] [ CPU TIME: 31728.906359 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.260746 s ] [ CPU TIME: 31729.293889 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.260991 s ] [ CPU TIME: 31729.311697 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.261639 s ] [ CPU TIME: 31729.358139 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.272747 s ] [ CPU TIME: 31730.153117 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.273357 s ] [ CPU TIME: 31730.197047 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.274006 s ] [ CPU TIME: 31730.242506 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.285854 s ] [ CPU TIME: 31731.080657 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.288699 s ] [ CPU TIME: 31731.283417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.899250 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.289291 s ] [ CPU TIME: 31731.325622 s ] <<<<< .. + +* Energy of state 1 -153.6932595851117 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.417041 s ] [ CPU TIME: 31740.237985 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.417702 s ] [ CPU TIME: 31740.284791 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.419664 s ] [ CPU TIME: 31740.421421 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.420070 s ] [ CPU TIME: 31740.449773 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.420354 s ] [ CPU TIME: 31740.470149 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6932595851117 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 24.901257 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.467620 s ] [ CPU TIME: 31743.149292 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.744130 s ] [ CPU TIME: 31775.843679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.753243 s ] [ CPU TIME: 31776.494982 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.868122 s ] [ CPU TIME: 31784.609112 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.3517722379336751E-02 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69325959 +# PT2 -0.91708468 0.00000000 +# rPT2 -0.61071156 0.00000000 +# +# E+PT2 -154.61034427 0.00000000 +# E+rPT2 -154.30397115 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.693259585112 + Variance = 2.47107227776334 + PT norm = 0.708283714396070 + PT2 = -0.917084682321697 + rPT2 = -0.610711564490186 + E+PT2 = -154.610344267433 +/- 0.000000000000000E+000 + E+rPT2 = -154.303971149602 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.869041 s ] [ CPU TIME: 31784.674934 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.139816322378 + Vee = 149.318866269703 + Vecp = 0.000000000000000E+000 + T = 153.604220660612 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.929696 s ] [ CPU TIME: 31788.947965 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.932252 s ] [ CPU TIME: 31789.122338 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.935037 s ] [ CPU TIME: 31789.313169 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 24.984501 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.958535 s ] [ CPU TIME: 31790.963307 s ] <<<<< .. + +* Energy of state 1 -153.7528714337707 +* S^2 of state 1 0.2479562405724488E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.002515 s ] [ CPU TIME: 31794.045088 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.002809 s ] [ CPU TIME: 31794.065654 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7528714337707 + +.. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.013865 s ] [ CPU TIME: 31794.848932 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.014139 s ] [ CPU TIME: 31794.868977 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4113877080380916E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4684379877 0.787E-01 2.3079970592 0.2737045395 6.1966 + 9 -154.5286471533 0.00 2.3598707165 0.3170059571 6.1968 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.250291 s ] [ CPU TIME: 31870.769105 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.250568 s ] [ CPU TIME: 31870.788403 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8889348979857713E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.75287143 +# PT2 -0.77577572 0.00000000 +# rPT2 -0.58904496 0.00000000 +# +# E+PT2 -154.52864715 0.00000000 +# E+rPT2 -154.34191639 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 2.479562405724488E-018 + E = -153.752871433771 + Variance = 2.35987071648447 + PT norm = 0.563032820639970 + PT2 = -0.775775719482532 + rPT2 = -0.589044958597057 + E+PT2 = -154.528647153253 +/- 0.000000000000000E+000 + E+rPT2 = -154.341916392368 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.305665103961 + Vee = 149.306454047775 + Vecp = 0.000000000000000E+000 + T = 153.722869815464 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6107 -155.37352485 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.000015 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.304676 s ] [ CPU TIME: 31874.367920 s ] <<<<< .. + +* Energy of state 1 -153.7789720164056 +* S^2 of state 1 -0.5158291552478039E-17 +* Saved determinants 21 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.406656 s ] [ CPU TIME: 31881.316275 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.406957 s ] [ CPU TIME: 31881.337705 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7789720164056 + +.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.411917 s ] [ CPU TIME: 31881.683531 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.412243 s ] [ CPU TIME: 31881.707094 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 21 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4140050958842039E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4335350978 0.923E-01 2.2529992236 0.2348926697 6.7157 + 20 -154.5029325676 0.00 2.2929711581 0.2797866156 6.7160 +========== ================= =========== =============== =============== ================= + n_d = 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.159240 s ] [ CPU TIME: 32025.174999 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.159524 s ] [ CPU TIME: 32025.194419 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1287182810164696 + +Summary at N_det = 21 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.77897202 +# PT2 -0.72396055 0.00000000 +# rPT2 -0.56568848 0.00000000 +# +# E+PT2 -154.50293257 0.00000000 +# E+rPT2 -154.34466050 0.00000000 +# ============ ============================= + + N_det = 21 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = -5.158291552478039E-018 + E = -153.778972016406 + Variance = 2.29297115811881 + PT norm = 0.528948594433127 + PT2 = -0.723960551216955 + rPT2 = -0.565688484641835 + E+PT2 = -154.502932567623 +/- 0.000000000000000E+000 + E+rPT2 = -154.344660501047 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.356643868322 + Vee = 149.278418591025 + Vecp = 0.000000000000000E+000 + T = 153.775783453939 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5890 -154.41112219 + -0.6107 -154.85601631 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.001434 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.215556 s ] [ CPU TIME: 32028.890634 s ] <<<<< .. + +* Energy of state 1 -153.7936539340207 +* S^2 of state 1 -0.1420025843046997E-17 +* Saved determinants 43 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.301430 s ] [ CPU TIME: 32034.770708 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.301680 s ] [ CPU TIME: 32034.789175 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7936539340207 + +.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.306418 s ] [ CPU TIME: 32035.119073 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.306666 s ] [ CPU TIME: 32035.136971 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 43 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4192398715764284E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4313787924 0.772E-01 2.2213029073 0.2232028743 8.1576 + 42 -154.4930611078 0.00 2.2589159412 0.2618659279 8.1582 +========== ================= =========== =============== =============== ================= + n_d = 43 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.511045 s ] [ CPU TIME: 32363.792281 s ] <<<<< .. + +* Number of generators 43 + +.. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.511324 s ] [ CPU TIME: 32363.810026 s ] <<<<< .. + +* Number of selectors 43 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1505760659311549 + +Summary at N_det = 43 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79365393 +# PT2 -0.69940717 0.00000000 +# rPT2 -0.55426425 0.00000000 +# +# E+PT2 -154.49306111 0.00000000 +# E+rPT2 -154.34791819 0.00000000 +# ============ ============================= + + N_det = 43 + N_states = 1 + N_sop = 18 + + * State 1 + < S^2 > = -1.420025843046997E-018 + E = -153.793653934021 + Variance = 2.25891594121594 + PT norm = 0.511728373193031 + PT2 = -0.699407173743381 + rPT2 = -0.554264251266592 + E+PT2 = -154.493061107764 +/- 0.000000000000000E+000 + E+rPT2 = -154.347918185287 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.350083421116 + Vee = 149.251897298867 + Vecp = 0.000000000000000E+000 + T = 153.781062381276 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5657 -154.50596975 + -0.5890 -154.43849713 + -0.6107 -154.75181891 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.007561 GB ] [ VIRT MEM : 32.042717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.573696 s ] [ CPU TIME: 32367.709144 s ] <<<<< .. + +* Energy of state 1 -153.8145385221456 +* S^2 of state 1 0.5516733128593109E-18 +* Saved determinants 89 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 44 +* Number of unique alpha determinants 44 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.686199 s ] [ CPU TIME: 32375.320314 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.686480 s ] [ CPU TIME: 32375.341229 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8145385221456 + +.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.692006 s ] [ CPU TIME: 32375.731788 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.692282 s ] [ CPU TIME: 32375.751761 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 89 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4301853116601705E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4007678603 0.883E-01 2.1029943524 0.1964594460 13.1194 + 70 -154.4698450951 0.477E-02 2.2014551658 0.2332321901 15.6303 + 85 -154.4783479741 0.00 2.2088285070 0.2380653045 15.8946 +========== ================= =========== =============== =============== ================= + n_d = 89 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.642324 s ] [ CPU TIME: 33219.673522 s ] <<<<< .. + +* Number of generators 89 + +.. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.642679 s ] [ CPU TIME: 33219.696381 s ] <<<<< .. + +* Number of selectors 89 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1818056801690018 + +Summary at N_det = 89 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.81453852 +# PT2 -0.66380945 0.00000000 +# rPT2 -0.53616675 0.00000000 +# +# E+PT2 -154.47834797 0.00000000 +# E+rPT2 -154.35070527 0.00000000 +# ============ ============================= + + N_det = 89 + N_states = 1 + N_sop = 29 + + * State 1 + < S^2 > = 5.516733128593109E-019 + E = -153.814538522146 + Variance = 2.20882850700073 + PT norm = 0.487919362712632 + PT2 = -0.663809451907824 + rPT2 = -0.536166751050825 + E+PT2 = -154.478347974053 +/- 0.000000000000000E+000 + E+rPT2 = -154.350705273196 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.343110001405 + Vee = 149.214076106064 + Vecp = 0.000000000000000E+000 + T = 153.791025566243 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5543 -154.43327711 + -0.5657 -154.45825023 + -0.5890 -154.44209523 + -0.6107 -154.65885047 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.021175 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.713833 s ] [ CPU TIME: 33224.316519 s ] <<<<< .. + +* Energy of state 1 -153.8408003309614 +* S^2 of state 1 -0.2546404962592098E-17 +* Saved determinants 181 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.822796 s ] [ CPU TIME: 33231.741835 s ] <<<<< .. + +* Number of generators 181 + +.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.823084 s ] [ CPU TIME: 33231.764145 s ] <<<<< .. + +* Number of selectors 181 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8408003309614 + +.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.828594 s ] [ CPU TIME: 33232.153721 s ] <<<<< .. + +* Number of generators 181 + +.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 571.828882 s ] [ CPU TIME: 33232.174460 s ] <<<<< .. + +* Number of selectors 181 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 181 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4520761918276548E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3306091865 0.146 1.8263449027 0.1590163049 20.1485 + 112 -154.4524796918 0.495E-02 2.1112210042 0.2099401478 21.2709 + 133 -154.4548380934 0.451E-02 2.1153434203 0.2110244315 22.7263 + 139 -154.4549184392 0.431E-02 2.1138098197 0.2112159095 26.7513 + 175 -154.4643726781 0.00 2.1439930893 0.2142661588 27.4955 +========== ================= =========== =============== =============== ================= + n_d = 181 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.352507 s ] [ CPU TIME: 34977.942177 s ] <<<<< .. + +* Number of generators 181 + +.. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.352795 s ] [ CPU TIME: 34977.959387 s ] <<<<< .. + +* Number of selectors 181 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2206578983718190 + +Summary at N_det = 181 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.84080033 +# PT2 -0.62357235 0.00000000 +# rPT2 -0.51353844 0.00000000 +# +# E+PT2 -154.46437268 0.00000000 +# E+rPT2 -154.35433877 0.00000000 +# ============ ============================= + + N_det = 181 + N_states = 1 + N_sop = 56 + + * State 1 + < S^2 > = -2.546404962592098E-018 + E = -153.840800330961 + Variance = 2.14399308928253 + PT norm = 0.462888927112398 + PT2 = -0.623572347172676 + rPT2 = -0.513538438530398 + E+PT2 = -154.464372678134 +/- 0.000000000000000E+000 + E+rPT2 = -154.354338769492 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.323601742663 + Vee = 149.160507728611 + Vecp = 0.000000000000000E+000 + T = 153.798823876139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5362 -154.43679918 + -0.5543 -154.43534215 + -0.5657 -154.44660121 + -0.5890 -154.44136133 + -0.6107 -154.58699462 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.509432 s ] [ CPU TIME: 34988.492360 s ] <<<<< .. + +* Energy of state 1 -153.8760873763026 +* S^2 of state 1 0.1532323092475390E-17 +* Saved determinants 363 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 153 +* Number of unique alpha determinants 153 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.610963 s ] [ CPU TIME: 34995.163203 s ] <<<<< .. + +* Number of generators 363 + +.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.611250 s ] [ CPU TIME: 34995.184242 s ] <<<<< .. + +* Number of selectors 363 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8760873763026 + +.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.616817 s ] [ CPU TIME: 34995.571541 s ] <<<<< .. + +* Number of generators 363 + +.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.617101 s ] [ CPU TIME: 34995.592752 s ] <<<<< .. + +* Number of selectors 363 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 363 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4953820634633303E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3596910776 0.819E-01 1.9182446475 0.1454775982 29.9858 + 140 -154.4305434591 0.394E-02 1.9937746649 0.1808078349 31.1455 + 160 -154.4323392569 0.368E-02 2.0006945287 0.1812451400 32.7172 + 187 -154.4339036067 0.339E-02 2.0044200456 0.1818273171 33.7523 + 209 -154.4390813973 0.399E-02 2.0285151560 0.1829525229 34.8452 + 210 -154.4390411941 0.397E-02 2.0281704207 0.1829571203 39.5343 + 216 -154.4388077921 0.386E-02 2.0261690407 0.1829838105 40.5762 + 222 -154.4378017148 0.384E-02 2.0239809150 0.1825558452 43.1722 + 273 -154.4409649205 0.378E-02 2.0352676922 0.1834934312 44.3972 + 282 -154.4417603843 0.382E-02 2.0389717598 0.1836473557 47.6532 + 284 -154.4416820628 0.380E-02 2.0383883020 0.1836492614 48.9752 + 287 -154.4415666271 0.376E-02 2.0375283623 0.1836520702 50.1390 + 306 -154.4429393652 0.388E-02 2.0464845857 0.1837516813 51.1390 + 339 -154.4437309901 0.367E-02 2.0447245240 0.1844289950 52.2988 + 352 -154.4452176151 0.379E-02 2.0498094387 0.1848854387 53.6952 + 353 -154.4451763151 0.378E-02 2.0495440316 0.1848826980 54.9413 + 356 -154.4470122002 0.00 2.0516270943 0.1858552369 55.2013 +========== ================= =========== =============== =============== ================= + n_d = 363 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.848609 s ] [ CPU TIME: 38691.738410 s ] <<<<< .. + +* Number of generators 363 + +.. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.848921 s ] [ CPU TIME: 38691.758540 s ] <<<<< .. + +* Number of selectors 363 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2728864236397897 + +Summary at N_det = 363 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87608738 +# PT2 -0.57092482 0.00000000 +# rPT2 -0.48144563 0.00000000 +# +# E+PT2 -154.44701220 0.00000000 +# E+rPT2 -154.35753301 0.00000000 +# ============ ============================= + + N_det = 363 + N_states = 1 + N_sop = 96 + + * State 1 + < S^2 > = 1.532323092475390E-018 + E = -153.876087376303 + Variance = 2.05162709426163 + PT norm = 0.431109309646225 + PT2 = -0.570924823939135 + rPT2 = -0.481445631972010 + E+PT2 = -154.447012200242 +/- 0.000000000000000E+000 + E+rPT2 = -154.357533008275 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.308176156802 + Vee = 149.096866088438 + Vecp = 0.000000000000000E+000 + T = 153.811752885110 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5135 -154.40545192 + -0.5362 -154.41701199 + -0.5543 -154.42186168 + -0.5657 -154.43006513 + -0.5890 -154.43124484 + -0.6107 -154.52556867 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 25.401203 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 655.215301 s ] [ CPU TIME: 38717.399622 s ] <<<<< .. + +* Energy of state 1 -153.9216894573871 +* S^2 of state 1 -0.1933716833353504E-17 +* Saved determinants 732 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 249 +* Number of unique alpha determinants 249 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 655.350472 s ] [ CPU TIME: 38726.063409 s ] <<<<< .. + +* Number of generators 732 + +.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 655.350754 s ] [ CPU TIME: 38726.084783 s ] <<<<< .. + +* Number of selectors 732 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9216894573871 + +.. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 655.356746 s ] [ CPU TIME: 38726.514078 s ] <<<<< .. + +* Number of generators 732 + +.. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 655.357041 s ] [ CPU TIME: 38726.535327 s ] <<<<< .. + +* Number of selectors 732 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 732 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5831835284829140E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3174203570 0.974E-01 1.6448978469 0.1133284012 51.6508 + 280 -154.4198522963 0.582E-02 1.8959963670 0.1518414637 53.0035 + 283 -154.4196605335 0.576E-02 1.8948097335 0.1518209878 54.4256 + 295 -154.4191744658 0.565E-02 1.8950855598 0.1515250705 55.4406 + 307 -154.4217016296 0.577E-02 1.9059158632 0.1521654335 56.9833 + 319 -154.4209515747 0.556E-02 1.9013318410 0.1520805860 58.2784 + 332 -154.4230807699 0.560E-02 1.9061797408 0.1529836181 59.6075 + 335 -154.4228898615 0.556E-02 1.9050861067 0.1529560923 60.9035 + 348 -154.4233773510 0.542E-02 1.9075250369 0.1530352201 61.9516 + 352 -154.4231317296 0.536E-02 1.9061219941 0.1529997051 65.5587 + 378 -154.4217276414 0.517E-02 1.9075346635 0.1521875489 66.9935 + 403 -154.4226221184 0.507E-02 1.9103335979 0.1524459506 68.7085 + 408 -154.4220498676 0.502E-02 1.9091677885 0.1522136522 69.7248 + 409 -154.4220002657 0.501E-02 1.9088618948 0.1522080196 70.7619 + 419 -154.4242478821 0.525E-02 1.9165230823 0.1529048659 71.9645 + 422 -154.4240880346 0.521E-02 1.9155813822 0.1528835747 73.0515 + 427 -154.4246596696 0.521E-02 1.9181870766 0.1530004039 74.0607 + 439 -154.4240337835 0.507E-02 1.9145206583 0.1529159256 75.2694 + 447 -154.4236351953 0.498E-02 1.9121857431 0.1528621266 76.4479 + 473 -154.4240539824 0.483E-02 1.9132930517 0.1530108643 77.8126 + 482 -154.4242479122 0.478E-02 1.9131449444 0.1531266367 79.3125 + 488 -154.4249363079 0.481E-02 1.9168093021 0.1532315597 80.4675 + 493 -154.4247012811 0.476E-02 1.9154629326 0.1531978715 82.0606 + 499 -154.4250980073 0.475E-02 1.9164349966 0.1533424577 83.8468 + 519 -154.4258373986 0.477E-02 1.9190552330 0.1535684902 86.0708 + 539 -154.4253154768 0.464E-02 1.9194000528 0.1532560187 87.1095 + 545 -154.4250561798 0.459E-02 1.9179100406 0.1532191808 88.4645 + 560 -154.4263698421 0.459E-02 1.9212516504 0.1537116351 89.5248 + 567 -154.4260660498 0.454E-02 1.9195578927 0.1536647001 91.1495 + 571 -154.4259775021 0.451E-02 1.9203814075 0.1535615146 92.4345 + 588 -154.4260955508 0.443E-02 1.9219787888 0.1535186408 93.4384 + 589 -154.4260542386 0.442E-02 1.9217446266 0.1535125139 95.5049 + 615 -154.4268201359 0.435E-02 1.9218336252 0.1539653246 96.8376 + 627 -154.4273683793 0.432E-02 1.9236241565 0.1541260041 98.7955 + 640 -154.4268482633 0.424E-02 1.9207892042 0.1540403646 100.1799 + 642 -154.4267701151 0.422E-02 1.9203632480 0.1540274971 101.2109 + 656 -154.4271407062 0.418E-02 1.9214863063 0.1541366058 102.7528 + 664 -154.4268349467 0.413E-02 1.9198305349 0.1540856816 103.9495 + 674 -154.4264629544 0.407E-02 1.9178160948 0.1540237265 104.9933 + 700 -154.4271628145 0.401E-02 1.9206713174 0.1542045796 105.9977 + 717 -154.4265605795 0.392E-02 1.9174322117 0.1541027533 107.0023 + 719 -154.4291681687 0.00 1.9243519309 0.1551917836 107.0823 +========== ================= =========== =============== =============== ================= + n_d = 732 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.492918 s ] [ CPU TIME: 46204.481915 s ] <<<<< .. + +* Number of generators 732 + +.. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.493195 s ] [ CPU TIME: 46204.498821 s ] <<<<< .. + +* Number of selectors 732 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3399818619670794 + +Summary at N_det = 732 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.92168946 +# PT2 -0.50747871 0.00000000 +# rPT2 -0.43930256 0.00000000 +# +# E+PT2 -154.42916817 0.00000000 +# E+rPT2 -154.36099202 0.00000000 +# ============ ============================= + + N_det = 732 + N_states = 1 + N_sop = 186 + + * State 1 + < S^2 > = -1.933716833353504E-018 + E = -153.921689457387 + Variance = 1.92435193089799 + PT norm = 0.393943883874950 + PT2 = -0.507478711267312 + rPT2 = -0.439302562962456 + E+PT2 = -154.429168168654 +/- 0.000000000000000E+000 + E+rPT2 = -154.360992020350 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.292069626330 + Vee = 149.017597427260 + Vecp = 0.000000000000000E+000 + T = 153.829312934731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4814 -154.39704903 + -0.5135 -154.40028597 + -0.5362 -154.40686907 + -0.5543 -154.41130972 + -0.5657 -154.41719153 + -0.5890 -154.42010212 + -0.6107 -154.47967762 + =========== =================== + +* Number of unique alpha determinants 426 +* Number of unique beta determinants 426 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 25.098152 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.563289 s ] [ CPU TIME: 46208.803301 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.564116 s ] [ CPU TIME: 46208.859885 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.564774 s ] [ CPU TIME: 46208.904539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.565068 s ] [ CPU TIME: 46208.924333 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1466 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4014443606138229E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9217012768 0.000009 0.235E-01 + 2 -153.9709623887 0.000016 0.263E-02 + 3 -153.9720494676 0.000003 0.155E-03 + 4 -153.9722016795 0.000001 0.342E-05 + 5 -153.9722075635 0.000000 0.109E-06 + 6 -153.9722077558 0.000000 0.438E-08 + 7 -153.9722077628 0.000000 0.128E-09 + 8 -153.9722077630 -0.000000 0.459E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.606826 s ] [ CPU TIME: 46211.755164 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.607143 s ] [ CPU TIME: 46211.777437 s ] <<<<< .. + +* Energy of state 1 -153.9722077629680 +* S^2 of state 1 -0.9282202035567177E-12 +* Saved determinants 1466 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.748366 s ] [ CPU TIME: 46219.506017 s ] <<<<< .. + +* Number of generators 1466 + +.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.748663 s ] [ CPU TIME: 46219.527590 s ] <<<<< .. + +* Number of selectors 1466 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9722077629680 + +.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.760447 s ] [ CPU TIME: 46220.346060 s ] <<<<< .. + +* Number of generators 1466 + +.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.760730 s ] [ CPU TIME: 46220.366542 s ] <<<<< .. + +* Number of selectors 1466 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 1466 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7578528605401516E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4154141181 0.298E-03 1.7922246537 0.1249876542 91.3064 + 9 -154.4158140384 0.151E-03 1.7938873961 0.1250936179 98.3062 + 10 -154.4158713384 0.142E-03 1.7941543322 0.1251080224 99.7276 + 11 -154.4158595247 0.116E-03 1.7940460892 0.1251066236 100.7917 +========== ================= =========== =============== =============== ================= + n_d = 1466 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.612996 s ] [ CPU TIME: 53158.661371 s ] <<<<< .. + +* Number of generators 1466 + +.. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.613279 s ] [ CPU TIME: 53158.679244 s ] <<<<< .. + +* Number of selectors 1466 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4124514963299363 + +Summary at N_det = 1466 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97220776 +# PT2 -0.44365176 0.00011558 +# rPT2 -0.39431975 0.00010273 +# +# E+PT2 -154.41585952 0.00011558 +# E+rPT2 -154.36652751 0.00010273 +# ============ ============================= + + N_det = 1466 + N_states = 1 + N_sop = 343 + + * State 1 + < S^2 > = -9.282202035567177E-013 + E = -153.972207762968 + Variance = 1.79404608924572 + PT norm = 0.353704147049842 + PT2 = -0.443651761736161 + rPT2 = -0.394319749270284 + E+PT2 = -154.415859524704 +/- 1.155829902247563E-004 + E+rPT2 = -154.366527512238 +/- 1.027306992921171E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.298876098199 + Vee = 148.948333758297 + Vecp = 0.000000000000000E+000 + T = 153.854864769982 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4393 -154.41505168 + -0.4814 -154.40703563 + -0.5135 -154.40575548 + -0.5362 -154.40828490 + -0.5543 -154.41063674 + -0.5657 -154.41424024 + -0.5890 -154.41640140 + =========== =================== + +* Number of unique alpha determinants 741 +* Number of unique beta determinants 741 + +.. >>>>> [ RES MEM : 25.095531 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.682850 s ] [ CPU TIME: 53162.950315 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2933 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7397480309009552E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9723332286 0.000082 0.226E-01 + 2 -154.0260782776 0.000010 0.190E-02 + 3 -154.0269727488 0.000003 0.112E-03 + 4 -154.0270923655 0.000001 0.370E-05 + 5 -154.0270979456 0.000000 0.219E-06 + 6 -154.0270982219 0.000000 0.785E-08 + 7 -154.0270982345 0.000000 0.175E-09 + 8 -154.0270982348 -0.000000 0.510E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.757661 s ] [ CPU TIME: 53168.045145 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.758013 s ] [ CPU TIME: 53168.070200 s ] <<<<< .. + +* Energy of state 1 -154.0270982348342 +* S^2 of state 1 -0.2086977014895914E-11 +* Saved determinants 2933 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.082495 s ] [ CPU TIME: 53186.897032 s ] <<<<< .. + +* Number of generators 2931 + +.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.082795 s ] [ CPU TIME: 53186.918445 s ] <<<<< .. + +* Number of selectors 2931 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0270982348342 + +.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.092668 s ] [ CPU TIME: 53187.616164 s ] <<<<< .. + +* Number of generators 2931 + +.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.092974 s ] [ CPU TIME: 53187.637876 s ] <<<<< .. + +* Number of selectors 2931 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 2931 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1106921746209264 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4071806023 0.190E-03 1.6480777178 0.0983003380 178.6341 + 20 -154.4067168716 0.114E-03 1.6460030728 0.0981700696 184.5953 + 21 -154.4066921404 0.111E-03 1.6459274305 0.0981627641 185.9812 +========== ================= =========== =============== =============== ================= + n_d = 2933 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.115742 s ] [ CPU TIME: 66301.117580 s ] <<<<< .. + +* Number of generators 2931 + +.. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.115993 s ] [ CPU TIME: 66301.134193 s ] <<<<< .. + +* Number of selectors 2931 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4896939718354530 + +Summary at N_det = 2933 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.02709823 +# PT2 -0.37958771 0.00010633 +# rPT2 -0.34565960 0.00009683 +# +# E+PT2 -154.40668594 0.00010633 +# E+rPT2 -154.37275783 0.00009683 +# ============ ============================= + + N_det = 2933 + N_states = 1 + N_sop = 660 + + * State 1 + < S^2 > = -2.086977014895914E-012 + E = -154.027098234834 + Variance = 1.64607072626623 + PT norm = 0.313296490890697 + PT2 = -0.379587707849710 + rPT2 = -0.345659596858243 + E+PT2 = -154.406685942684 +/- 1.063308648241252E-004 + E+rPT2 = -154.372757831692 +/- 9.682685479174577E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.303882295662 + Vee = 148.870653302597 + Vecp = 0.000000000000000E+000 + T = 153.882660951279 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3943 -154.41701519 + -0.4393 -154.41616237 + -0.4814 -154.41158755 + -0.5135 -154.40979526 + -0.5362 -154.41067102 + -0.5543 -154.41184831 + -0.5657 -154.41405459 + =========== =================== + +* Number of unique alpha determinants 1347 +* Number of unique beta determinants 1347 + +.. >>>>> [ RES MEM : 25.053020 GB ] [ VIRT MEM : 32.058506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.230741 s ] [ CPU TIME: 66308.570447 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5871 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1405933499336243E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0271340825 0.000021 0.203E-01 + 2 -154.0835010505 0.000004 0.107E-02 + 3 -154.0842560469 0.000001 0.114E-03 + 4 -154.0843585263 0.000000 0.234E-05 + 5 -154.0843624272 0.000000 0.138E-06 + 6 -154.0843626512 0.000000 0.730E-08 + 7 -154.0843626649 0.000000 0.334E-09 + 8 -154.0843626656 0.000000 0.125E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.059353 GB ] [ VIRT MEM : 32.063778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.486115 s ] [ CPU TIME: 66326.389161 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.486648 s ] [ CPU TIME: 66326.427090 s ] <<<<< .. + +* Energy of state 1 -154.0843626655511 +* S^2 of state 1 0.7562686792227143E-11 +* Saved determinants 5871 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.797288 s ] [ CPU TIME: 66339.520781 s ] <<<<< .. + +* Number of generators 5861 + +.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.797585 s ] [ CPU TIME: 66339.542028 s ] <<<<< .. + +* Number of selectors 5861 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0843626655511 + +.. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.808266 s ] [ CPU TIME: 66340.275579 s ] <<<<< .. + +* Number of generators 5861 + +.. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.808559 s ] [ CPU TIME: 66340.296372 s ] <<<<< .. + +* Number of selectors 5861 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 5861 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1806003953143954 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3999717954 0.747E-03 1.4703023219 0.0749416691 349.3961 + 34 -154.4000025915 0.110E-03 1.4711577026 0.0749084954 351.8078 + 35 -154.3999922384 0.109E-03 1.4710668197 0.0749073916 356.7115 + 36 -154.3999972642 0.118E-03 1.4711065261 0.0749081814 363.3365 +========== ================= =========== =============== =============== ================= + n_d = 5871 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1416.631809 s ] [ CPU TIME: 92556.756991 s ] <<<<< .. + +* Number of generators 5861 + +.. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1416.632116 s ] [ CPU TIME: 92556.780269 s ] <<<<< .. + +* Number of selectors 5861 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5698413844909012 + +Summary at N_det = 5871 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08436267 +# PT2 -0.31561113 0.00010952 +# rPT2 -0.29361764 0.00010189 +# +# E+PT2 -154.39997379 0.00010952 +# E+rPT2 -154.37798031 0.00010189 +# ============ ============================= + + N_det = 5871 + N_states = 1 + N_sop = 1265 + + * State 1 + < S^2 > = 7.562686792227143E-012 + E = -154.084362665551 + Variance = 1.47095081059692 + PT norm = 0.273688129275503 + PT2 = -0.315611127311783 + rPT2 = -0.293617641471550 + E+PT2 = -154.399973792863 +/- 1.095220553772197E-004 + E+rPT2 = -154.377980307023 +/- 1.018899677678608E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.356056840506 + Vee = 148.812387086683 + Vecp = 0.000000000000000E+000 + T = 153.935837281320 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3457 -154.40744520 + -0.3943 -154.41155205 + -0.4393 -154.41286240 + -0.4814 -154.41106206 + -0.5135 -154.41005626 + -0.5362 -154.41058268 + -0.5543 -154.41136640 + =========== =================== + +* Number of unique alpha determinants 2419 +* Number of unique beta determinants 2419 + +.. >>>>> [ RES MEM : 25.213001 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1416.739478 s ] [ CPU TIME: 92564.338071 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11744 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2674017846584320E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0843913788 0.000015 0.171E-01 + 2 -154.1393482616 0.000003 0.897E-03 + 3 -154.1401681471 0.000001 0.128E-03 + 4 -154.1402904607 0.000000 0.320E-05 + 5 -154.1402961598 0.000000 0.231E-06 + 6 -154.1402965151 0.000000 0.131E-07 + 7 -154.1402965384 0.000000 0.690E-09 + 8 -154.1402965398 0.000000 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.224888 GB ] [ VIRT MEM : 32.212589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.120117 s ] [ CPU TIME: 92591.297020 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.221729 GB ] [ VIRT MEM : 32.207329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.120995 s ] [ CPU TIME: 92591.359597 s ] <<<<< .. + +* Energy of state 1 -154.1402965397545 +* S^2 of state 1 0.2369096426170144E-10 +* Saved determinants 11744 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.603526 s ] [ CPU TIME: 92609.504224 s ] <<<<< .. + +* Number of generators 11732 + +.. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.603872 s ] [ CPU TIME: 92609.529000 s ] <<<<< .. + +* Number of selectors 11732 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.1402965397545 + +.. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.618152 s ] [ CPU TIME: 92610.539865 s ] <<<<< .. + +* Number of generators 11732 + +.. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.618468 s ] [ CPU TIME: 92610.563092 s ] <<<<< .. + +* Number of selectors 11732 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 12051 +* Number of fragmented tasks 319 +* Number of threads for PT2 72 +* Memory (Gb) 0.3203820721805096 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3956706181 0.318E-03 1.2806640664 0.0558001654 347.8799 + 19 -154.3954184995 0.263E-03 1.2772606780 0.0558309099 355.1291 + 20 -154.3955132610 0.226E-03 1.2782293752 0.0558331373 369.3088 +========== ================= =========== =============== =============== ================= + n_d = 11744 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1795.494566 s ] [ CPU TIME: 119714.996220 s ] <<<<< .. + +* Number of generators 11732 + +.. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1795.494899 s ] [ CPU TIME: 119715.020331 s ] <<<<< .. + +* Number of selectors 11732 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6479052431579693 + +Summary at N_det = 11744 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14029654 +# PT2 -0.25527232 0.00022243 +# rPT2 -0.24177241 0.00021066 +# +# E+PT2 -154.39556886 0.00022243 +# E+rPT2 -154.38206895 0.00021066 +# ============ ============================= + + N_det = 11744 + N_states = 1 + N_sop = 2474 + + * State 1 + < S^2 > = 2.369096426170144E-011 + E = -154.140296539755 + Variance = 1.27870349764487 + PT norm = 0.236299155448768 + PT2 = -0.255272321922545 + rPT2 = -0.241772405777806 + E+PT2 = -154.395568861677 +/- 2.224265484043863E-004 + E+rPT2 = -154.382068945532 +/- 2.106636603278081E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.373491863181 + Vee = 148.742945610919 + Vecp = 0.000000000000000E+000 + T = 153.966779905555 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2936 -154.40113569 + -0.3457 -154.40392635 + -0.3943 -154.40721814 + -0.4393 -154.40905510 + -0.4814 -154.40869854 + -0.5135 -154.40840049 + -0.5362 -154.40893927 + =========== =================== + +* Number of unique alpha determinants 4541 +* Number of unique beta determinants 4541 + +.. >>>>> [ RES MEM : 25.448074 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1795.685444 s ] [ CPU TIME: 119728.555223 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 23489 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5200014263391495E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1402976399 0.000001 0.125E-01 + 2 -154.1863730769 0.000001 0.532E-03 + 3 -154.1871401343 0.000000 0.117E-03 + 4 -154.1872358345 0.000000 0.314E-05 + 5 -154.1872425903 0.000000 0.195E-06 + 6 -154.1872429652 0.000000 0.164E-07 + 7 -154.1872429968 0.000000 0.114E-08 + 8 -154.1872429994 0.000000 0.783E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.471931 GB ] [ VIRT MEM : 32.440399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1796.671348 s ] [ CPU TIME: 119799.360753 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.451992 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1796.674331 s ] [ CPU TIME: 119799.575493 s ] <<<<< .. + +* Energy of state 1 -154.1872429993915 +* S^2 of state 1 0.9312606448581053E-11 +* Saved determinants 23489 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1797.503745 s ] [ CPU TIME: 119833.520357 s ] <<<<< .. + +* Number of generators 23431 + +.. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1797.504120 s ] [ CPU TIME: 119833.547577 s ] <<<<< .. + +* Number of selectors 23431 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.1872429993915 + +.. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1797.522992 s ] [ CPU TIME: 119834.902433 s ] <<<<< .. + +* Number of generators 23431 + +.. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1797.523333 s ] [ CPU TIME: 119834.927690 s ] <<<<< .. + +* Number of selectors 23431 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24113 +* Number of fragmented tasks 341 +* Number of threads for PT2 72 +* Memory (Gb) 0.5998832410946489 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3922638653 0.710E-03 1.0922504343 0.0419369340 465.3763 + 19 -154.3930595718 0.284E-03 1.0962320738 0.0420844579 499.3719 + 20 -154.3930325374 0.271E-03 1.0959524985 0.0420819050 503.3365 + 21 -154.3930021644 0.267E-03 1.0958262442 0.0420727159 505.4570 + 22 -154.3929619823 0.258E-03 1.0956636954 0.0420625612 520.5108 + 23 -154.3930734469 0.271E-03 1.0963725643 0.0420799944 528.9923 + 24 -154.3930949628 0.251E-03 1.0966229737 0.0420801989 540.8927 +========== ================= =========== =============== =============== ================= + n_d = 23489 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2345.096563 s ] [ CPU TIME: 159117.656905 s ] <<<<< .. + +* Number of generators 23431 + +.. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2345.096913 s ] [ CPU TIME: 159117.682348 s ] <<<<< .. + +* Number of selectors 23431 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7134543165641264 + +Summary at N_det = 23489 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18724300 +# PT2 -0.20585196 0.00025092 +# rPT2 -0.19753946 0.00024079 +# +# E+PT2 -154.39309496 0.00025092 +# E+rPT2 -154.38478246 0.00024079 +# ============ ============================= + + N_det = 23489 + N_states = 1 + N_sop = 4865 + + * State 1 + < S^2 > = 9.312606448581053E-012 + E = -154.187242999392 + Variance = 1.09662297365501 + PT norm = 0.205134587184010 + PT2 = -0.205851963378456 + rPT2 = -0.197539463472982 + E+PT2 = -154.393094962770 +/- 2.509175492064178E-004 + E+rPT2 = -154.384782462865 +/- 2.407852576808547E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.383578289624 + Vee = 148.681514037232 + Vecp = 0.000000000000000E+000 + T = 153.991351446049 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2418 -154.39690073 + -0.2936 -154.39896329 + -0.3457 -154.40129967 + -0.3943 -154.40400580 + -0.4393 -154.40584836 + -0.4814 -154.40613426 + -0.5135 -154.40624947 + =========== =================== + +* Number of unique alpha determinants 8781 +* Number of unique beta determinants 8781 + +.. >>>>> [ RES MEM : 25.890144 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2345.628931 s ] [ CPU TIME: 159155.617477 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 46982 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1025057956576347 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1872470634 0.000002 0.835E-02 + 2 -154.2217346893 0.000001 0.285E-03 + 3 -154.2223964178 0.000000 0.554E-04 + 4 -154.2224476179 0.000000 0.392E-05 + 5 -154.2224541320 0.000000 0.298E-06 + 6 -154.2224547898 0.000000 0.379E-07 + 7 -154.2224548904 0.000000 0.665E-08 + 8 -154.2224549110 0.000000 0.107E-08 + 9 -154.2224549145 0.000000 0.165E-09 + 10 -154.2224549150 0.000000 0.238E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.946960 GB ] [ VIRT MEM : 32.822529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2349.682758 s ] [ CPU TIME: 159446.753598 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.924042 GB ] [ VIRT MEM : 32.790295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2349.686426 s ] [ CPU TIME: 159447.017595 s ] <<<<< .. + +* Energy of state 1 -154.2224549149610 +* S^2 of state 1 0.2683951083135415E-11 +* Saved determinants 46982 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2350.966690 s ] [ CPU TIME: 159492.964688 s ] <<<<< .. + +* Number of generators 46846 + +.. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2350.967155 s ] [ CPU TIME: 159492.998539 s ] <<<<< .. + +* Number of selectors 46846 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.2224549149610 + +.. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2350.998948 s ] [ CPU TIME: 159495.281234 s ] <<<<< .. + +* Number of generators 46846 + +.. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2350.999339 s ] [ CPU TIME: 159495.310202 s ] <<<<< .. + +* Number of selectors 46846 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 52611 +* Number of fragmented tasks 4739 +* Number of threads for PT2 72 +* Memory (Gb) 1.158957341387868 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3903146152 0.108E-02 0.9380605878 0.0326826789 551.6133 + 13 -154.3918643070 0.492E-03 0.9438161356 0.0330660552 557.2092 + 14 -154.3918840320 0.456E-03 0.9439656097 0.0330683324 569.4111 + 15 -154.3917859304 0.405E-03 0.9436158641 0.0330407654 593.7602 + 17 -154.3917504335 0.356E-03 0.9432325137 0.0330402659 615.2231 + 18 -154.3917378191 0.345E-03 0.9433111061 0.0330319839 640.6133 + 19 -154.3916612013 0.335E-03 0.9428874448 0.0330186659 684.5751 + 20 -154.3916498643 0.321E-03 0.9429464616 0.0330111311 706.8522 + 23 -154.3914551500 0.274E-03 0.9419788282 0.0329687496 726.5234 +========== ================= =========== =============== =============== ================= + n_d = 46982 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.544132 s ] [ CPU TIME: 212698.616089 s ] <<<<< .. + +* Number of generators 46846 + +.. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3092.544532 s ] [ CPU TIME: 212698.645484 s ] <<<<< .. + +* Number of selectors 46846 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7631162527181412 + +Summary at N_det = 46982 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.22245491 +# PT2 -0.16900024 0.00027374 +# rPT2 -0.16360634 0.00026500 +# +# E+PT2 -154.39145515 0.00027374 +# E+rPT2 -154.38606125 0.00026500 +# ============ ============================= + + N_det = 46982 + N_states = 1 + N_sop = 9280 + + * State 1 + < S^2 > = 2.683951083135415E-012 + E = -154.222454914961 + Variance = 0.941978828173847 + PT norm = 0.181572987063293 + PT2 = -0.169000235059581 + rPT2 = -0.163606338642807 + E+PT2 = -154.391455150021 +/- 2.737368791322253E-004 + E+rPT2 = -154.386061253604 +/- 2.650001553580274E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.375531607219 + Vee = 148.620365389607 + Vecp = 0.000000000000000E+000 + T = 154.009241495700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1975 -154.39222686 + -0.2418 -154.39467087 + -0.2936 -154.39681483 + -0.3457 -154.39898318 + -0.3943 -154.40136059 + -0.4393 -154.40312740 + -0.4814 -154.40371583 + =========== =================== + +* Number of unique alpha determinants 17112 +* Number of unique beta determinants 17112 + +.. >>>>> [ RES MEM : 26.933590 GB ] [ VIRT MEM : 33.647148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3094.108538 s ] [ CPU TIME: 212810.271708 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 94001 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2028809078037739 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2224551728 0.000000 0.562E-02 + 2 -154.2471753637 0.000001 0.248E-03 + 3 -154.2477915934 0.000000 0.219E-04 + 4 -154.2478441762 0.000000 0.348E-05 + 5 -154.2478510332 0.000000 0.465E-06 + 6 -154.2478519121 0.000000 0.540E-07 + 7 -154.2478520437 0.000000 0.467E-08 + 8 -154.2478520568 0.000000 0.464E-09 + 9 -154.2478520582 0.000000 0.526E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.040092 GB ] [ VIRT MEM : 33.770432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3106.772876 s ] [ CPU TIME: 213719.825748 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.998119 GB ] [ VIRT MEM : 33.706459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3106.778801 s ] [ CPU TIME: 213720.252838 s ] <<<<< .. + +* Energy of state 1 -154.2478520582279 +* S^2 of state 1 0.1266614689371153E-10 +* Saved determinants 94001 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3109.031681 s ] [ CPU TIME: 213786.203925 s ] <<<<< .. + +* Number of generators 93512 + +.. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3109.032223 s ] [ CPU TIME: 213786.242888 s ] <<<<< .. + +* Number of selectors 93512 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.2478520582279 + +.. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3109.092414 s ] [ CPU TIME: 213790.505013 s ] <<<<< .. + +* Number of generators 93512 + +.. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3109.093034 s ] [ CPU TIME: 213790.549518 s ] <<<<< .. + +* Number of selectors 93512 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 107377 +* Number of fragmented tasks 5676 +* Number of threads for PT2 72 +* Memory (Gb) 2.277922199070454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3890773668 0.175E-02 0.8153639414 0.0265896897 485.5392 + 6 -154.3903557692 0.103E-02 0.8224049250 0.0268483642 531.4083 + 7 -154.3903368904 0.902E-03 0.8215733674 0.0268712549 572.2016 + 8 -154.3901070883 0.804E-03 0.8197946103 0.0268404103 626.7256 + 9 -154.3901883667 0.749E-03 0.8195474091 0.0268696122 656.0797 + 10 -154.3901251526 0.659E-03 0.8189698474 0.0268590209 757.3588 + 12 -154.3901880747 0.558E-03 0.8197255283 0.0268690811 761.7436 + 13 -154.3901548022 0.513E-03 0.8197820120 0.0268565305 779.4617 + 14 -154.3902221421 0.500E-03 0.8207534955 0.0268483347 837.5716 + 15 -154.3901266656 0.475E-03 0.8198198242 0.0268429813 882.1026 + 18 -154.3904642465 0.443E-03 0.8208612870 0.0269246251 888.7678 + 19 -154.3905157886 0.422E-03 0.8212615085 0.0269327926 932.6056 + 20 -154.3905574905 0.399E-03 0.8210653281 0.0269571057 987.0046 + 22 -154.3905129849 0.374E-03 0.8207160669 0.0269491241 1022.2297 + 23 -154.3905773583 0.363E-03 0.8211039960 0.0269615267 1047.3399 + 24 -154.3904874513 0.359E-03 0.8205963844 0.0269465263 1058.1086 + 26 -154.3903905924 0.323E-03 0.8197481057 0.0269345588 1155.3526 + 28 -154.3905206061 0.309E-03 0.8203129221 0.0269615826 1193.4086 + 29 -154.3904892211 0.279E-03 0.8201470441 0.0269584576 1229.7726 + 31 -154.3905765089 0.280E-03 0.8207718266 0.0269720071 1265.7354 + 32 -154.3904759233 0.290E-03 0.8200889782 0.0269565958 1298.8115 +========== ================= =========== =============== =============== ================= + n_d = 94001 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4408.342153 s ] [ CPU TIME: 306997.943867 s ] <<<<< .. + +* Number of generators 93512 + +.. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4408.342660 s ] [ CPU TIME: 306997.980612 s ] <<<<< .. + +* Number of selectors 93512 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7990227577614317 + +Summary at N_det = 94001 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.24785206 +# PT2 -0.14270516 0.00028621 +# rPT2 -0.13895752 0.00027869 +# +# E+PT2 -154.39055722 0.00028621 +# E+rPT2 -154.38680957 0.00027869 +# ============ ============================= + + N_det = 94001 + N_states = 1 + N_sop = 17235 + + * State 1 + < S^2 > = 1.266614689371153E-011 + E = -154.247852058228 + Variance = 0.820572937451977 + PT norm = 0.164224695447709 + PT2 = -0.142705164896991 + rPT2 = -0.138957515364329 + E+PT2 = -154.390557223125 +/- 2.862056244417534E-004 + E+rPT2 = -154.386809573592 +/- 2.786894397580484E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.405310658255 + Vee = 148.586327826683 + Vecp = 0.000000000000000E+000 + T = 154.047660966392 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1636 -154.39102822 + -0.1975 -154.39168398 + -0.2418 -154.39349317 + -0.2936 -154.39539184 + -0.3457 -154.39733837 + -0.3943 -154.39944006 + -0.4393 -154.40108069 + =========== =================== + +* Number of unique beta determinants 32481 +* Number of unique alpha determinants 32481 + +.. >>>>> [ RES MEM : 28.287685 GB ] [ VIRT MEM : 34.727150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4413.240361 s ] [ CPU TIME: 307348.966974 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 188005 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3976854607462883 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2478522039 0.000000 0.395E-02 + 2 -154.2653185958 0.000001 0.287E-03 + 3 -154.2658530807 0.000000 0.481E-04 + 4 -154.2659402298 0.000000 0.121E-04 + 5 -154.2659610682 0.000000 0.226E-05 + 6 -154.2659649973 0.000000 0.193E-06 + 7 -154.2659656320 0.000000 0.205E-07 + 8 -154.2659656903 0.000000 0.267E-08 + 9 -154.2659656973 0.000000 0.385E-09 + 10 -154.2659656984 0.000000 0.553E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.486198 GB ] [ VIRT MEM : 34.963745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4458.536519 s ] [ CPU TIME: 310588.618624 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.393879 GB ] [ VIRT MEM : 34.836784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4458.551484 s ] [ CPU TIME: 310589.693837 s ] <<<<< .. + +* Energy of state 1 -154.2659656983578 +* S^2 of state 1 0.1847684696791703E-10 +* Saved determinants 188005 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4462.688391 s ] [ CPU TIME: 310680.067317 s ] <<<<< .. + +* Number of generators 186737 + +.. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4462.689144 s ] [ CPU TIME: 310680.121943 s ] <<<<< .. + +* Number of selectors 186737 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* PT2 Energy denominator -154.2659656983578 + +.. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4462.829080 s ] [ CPU TIME: 310690.171675 s ] <<<<< .. + +* Number of generators 186737 + +.. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4462.829811 s ] [ CPU TIME: 310690.223899 s ] <<<<< .. + +* Number of selectors 186737 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 +* Number of tasks 211901 +* Number of fragmented tasks 6503 +* Number of threads for PT2 72 +* Memory (Gb) 4.515004150532186 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3911437593 0.449E-03 0.7399399056 0.0229609934 583.2394 + 4 -154.3902073539 0.102E-02 0.7344800071 0.0227812795 667.8674 + 5 -154.3905787985 0.880E-03 0.7347443610 0.0228952360 751.5774 + 6 -154.3906788113 0.717E-03 0.7356256010 0.0229005240 865.8064 + 8 -154.3906781014 0.599E-03 0.7363957789 0.0228787354 1012.2055 + 9 -154.3903655186 0.658E-03 0.7342604384 0.0228276979 1088.4894 + 12 -154.3903215467 0.489E-03 0.7344318970 0.0228085075 1096.5632 + 13 -154.3903097365 0.449E-03 0.7342488461 0.0228107793 1148.0924 + 14 -154.3901762358 0.437E-03 0.7334265649 0.0227915588 1243.3854 + 15 -154.3904143604 0.473E-03 0.7349474115 0.0228331428 1279.3027 + 18 -154.3903705122 0.422E-03 0.7337065708 0.0228496764 1329.2354 + 19 -154.3903221747 0.402E-03 0.7330747119 0.0228518488 1416.7714 + 20 -154.3903302450 0.377E-03 0.7331980524 0.0228487269 1455.8463 + 21 -154.3902332907 0.372E-03 0.7323516224 0.0228378585 1471.0726 + 22 -154.3902413863 0.354E-03 0.7325378815 0.0228350748 1539.2556 + 24 -154.3902845062 0.317E-03 0.7322373611 0.0228615216 1625.1635 + 27 -154.3901393248 0.321E-03 0.7312383937 0.0228428406 1664.7655 + 28 -154.3901501337 0.309E-03 0.7312980179 0.0228435575 1701.5405 + 29 -154.3902482059 0.303E-03 0.7320326666 0.0228572907 1764.9819 + 30 -154.3901768803 0.303E-03 0.7315561616 0.0228488034 1846.6356 + 32 -154.3901239562 0.281E-03 0.7312704487 0.0228383483 1858.7225 + 33 -154.3901808352 0.278E-03 0.7316856554 0.0228460487 1878.4524 + 34 -154.3901655690 0.274E-03 0.7317905274 0.0228379214 1970.4414 + 35 -154.3901458292 0.266E-03 0.7317559403 0.0228330686 1985.8365 + 36 -154.3901122203 0.263E-03 0.7316112008 0.0228256082 2021.5355 + 37 -154.3901492312 0.259E-03 0.7320635179 0.0228262887 2025.5204 + 39 -154.3901301434 0.239E-03 0.7320535300 0.0228206330 2125.8584 + 41 -154.3902406976 0.226E-03 0.7331214825 0.0228298101 2134.3886 + 42 -154.3902506542 0.221E-03 0.7331612283 0.0228319996 2197.6512 + 43 -154.3902495027 0.216E-03 0.7332723218 0.0228288316 2372.8303 +========== ================= =========== =============== =============== ================= + n_d = 188005 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6836.434540 s ] [ CPU TIME: 480983.519425 s ] <<<<< .. + +* Number of generators 186737 + +.. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6836.435275 s ] [ CPU TIME: 480983.571961 s ] <<<<< .. + +* Number of selectors 186737 +* Number of comb teeth 100 +* pt2_n_tasks_max 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8244267750422062 + +Summary at N_det = 188005 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.26596570 +# PT2 -0.12428380 0.00021556 +# rPT2 -0.12150988 0.00021075 +# +# E+PT2 -154.39024950 0.00021556 +# E+rPT2 -154.38747557 0.00021075 +# ============ ============================= + + N_det = 188005 + N_states = 1 + N_sop = 30646 + + * State 1 + < S^2 > = 1.847684696791703E-011 + E = -154.265965698358 + Variance = 0.733272321760946 + PT norm = 0.151092129517828 + PT2 = -0.124283804328350 + rPT2 = -0.121509875834907 + E+PT2 = -154.390249502686 +/- 2.155616659144294E-004 + E+rPT2 = -154.387475574193 +/- 2.107504787255148E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.427227808400 + Vee = 148.561483542544 + Vecp = 0.000000000000000E+000 + T = 154.076308760546 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1390 -154.39211377 + -0.1636 -154.39150109 + -0.1975 -154.39171929 + -0.2418 -154.39302122 + -0.2936 -154.39461312 + -0.3457 -154.39631839 + -0.3943 -154.39817233 + =========== =================== + +* Number of unique beta determinants 59455 +* Number of unique alpha determinants 59455 + +.. >>>>> [ RES MEM : 30.274330 GB ] [ VIRT MEM : 36.218536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6850.863971 s ] [ CPU TIME: 482008.967453 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 376044 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7701587378978729 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2659657055 0.000000 0.298E-02 + 2 -154.2791530430 0.000000 0.272E-03 + 3 -154.2795747319 0.000000 0.610E-04 + 4 -154.2796756234 0.000001 0.131E-04 + 5 -154.2797081431 0.000000 0.293E-05 + 6 -154.2797153846 0.000000 0.489E-06 + 7 -154.2797168401 0.000000 0.663E-07 + 8 -154.2797170051 0.000000 0.732E-08 + 9 -154.2797170267 0.000000 0.116E-08 + 10 -154.2797170298 0.000000 0.203E-09 + 11 -154.2797170303 0.000000 0.339E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.695705 GB ] [ VIRT MEM : 36.699169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7004.227607 s ] [ CPU TIME: 492832.707531 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.326088 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7004.271775 s ] [ CPU TIME: 492835.880428 s ] <<<<< .. + +* Energy of state 1 -154.2797170303456 +* S^2 of state 1 0.1421920997607950E-10 +* Saved determinants 376044 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7012.161694 s ] [ CPU TIME: 492977.121007 s ] <<<<< .. + +* Number of generators 373120 + +.. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7012.162888 s ] [ CPU TIME: 492977.207363 s ] <<<<< .. + +* Number of selectors 373120 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* PT2 Energy denominator -154.2797170303456 + +.. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7012.440622 s ] [ CPU TIME: 492997.153564 s ] <<<<< .. + +* Number of generators 373120 + +.. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7012.441766 s ] [ CPU TIME: 492997.236283 s ] <<<<< .. + +* Number of selectors 373120 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 421750 +* Number of fragmented tasks 7230 +* Number of threads for PT2 72 +* Memory (Gb) 8.989939802885056 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3923119561 0.314E-02 0.6772625572 0.0202136127 972.1080 + 4 -154.3915311582 0.225E-02 0.6727629395 0.0200690321 1158.8320 + 6 -154.3914438438 0.169E-02 0.6721682821 0.0200620332 1270.3351 + 7 -154.3918581783 0.150E-02 0.6739655065 0.0201539037 1388.8069 + 8 -154.3915535105 0.133E-02 0.6722710437 0.0200919234 1464.8188 + 9 -154.3914387425 0.116E-02 0.6714624893 0.0200767495 1656.1301 + 12 -154.3917857315 0.858E-03 0.6742576612 0.0201171814 1718.8551 + 13 -154.3917192646 0.790E-03 0.6739183207 0.0201038865 1729.9631 + 14 -154.3917252094 0.730E-03 0.6742934125 0.0200919677 1951.6533 + 15 -154.3916410150 0.699E-03 0.6741717913 0.0200660560 1954.9930 + 18 -154.3915134889 0.690E-03 0.6734934993 0.0200416277 2057.2679 + 19 -154.3916353081 0.664E-03 0.6741626200 0.0200636876 2357.2974 + 25 -154.3915967988 0.569E-03 0.6739652277 0.0200621506 2367.9690 + 27 -154.3914514057 0.574E-03 0.6731934651 0.0200319301 2583.1560 + 29 -154.3914118444 0.560E-03 0.6733649838 0.0200102914 2688.6531 + 30 -154.3914188458 0.541E-03 0.6732286592 0.0200159174 2739.1220 + 32 -154.3913505459 0.505E-03 0.6729904338 0.0200000983 2829.4450 + 34 -154.3913498194 0.474E-03 0.6729167104 0.0200004703 2944.9320 + 35 -154.3913457909 0.441E-03 0.6731051615 0.0199932743 2957.3580 + 37 -154.3913683941 0.415E-03 0.6734011666 0.0199931777 3175.1216 + 41 -154.3913033855 0.347E-03 0.6732389120 0.0199768561 3209.0551 + 42 -154.3912472596 0.348E-03 0.6730846299 0.0199616851 3303.3010 + 43 -154.3911777026 0.347E-03 0.6726961893 0.0199495785 3308.8692 + 44 -154.3912038340 0.344E-03 0.6731205328 0.0199469497 3350.4665 + 45 -154.3911650897 0.330E-03 0.6729168132 0.0199391132 3406.7280 + 47 -154.3912408061 0.332E-03 0.6732716461 0.0199545084 3689.9070 + 54 -154.3911589402 0.293E-03 0.6727398162 0.0199394631 3932.1983 + 64 -154.3911582100 0.259E-03 0.6725607660 0.0199445868 3998.2060 + 69 -154.3911355270 0.242E-03 0.6726970133 0.0199336089 4004.7890 + 70 -154.3912098354 0.250E-03 0.6731126945 0.0199472345 4019.7790 + 71 -154.3912112681 0.243E-03 0.6732249362 0.0199443834 4049.2810 + 73 -154.3911674918 0.239E-03 0.6729848973 0.0199355061 4184.4758 + 74 -154.3912067612 0.239E-03 0.6732813026 0.0199406292 4190.6970 + 78 -154.3910893901 0.229E-03 0.6725310762 0.0199221046 4236.6051 + 79 -154.3911194966 0.228E-03 0.6726988908 0.0199282960 4336.9890 + 81 -154.3911794129 0.227E-03 0.6729840926 0.0199404637 4372.0230 + 83 -154.3911856889 0.221E-03 0.6730296274 0.0199424251 4413.0230 + 84 -154.3911694220 0.219E-03 0.6728705090 0.0199409083 4441.7980 + 86 -154.3911958435 0.219E-03 0.6729158069 0.0199484229 4455.0821 + 87 -154.3912058617 0.217E-03 0.6729218833 0.0199517954 4582.8021 +========== ================= =========== =============== =============== ================= + n_d = 376044 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11596.943553 s ] [ CPU TIME: 821888.017227 s ] <<<<< .. + +* Number of generators 373120 + +.. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11596.944722 s ] [ CPU TIME: 821888.101879 s ] <<<<< .. + +* Number of selectors 373120 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8424326651861935 + +Summary at N_det = 376044 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.27971703 +# PT2 -0.11147005 0.00021249 +# rPT2 -0.10928971 0.00020833 +# +# E+PT2 -154.39118708 0.00021249 +# E+rPT2 -154.38900674 0.00020833 +# ============ ============================= + + N_det = 376044 + N_states = 1 + N_sop = 52943 + + * State 1 + < S^2 > = 1.421920997607950E-011 + E = -154.279717030346 + Variance = 0.672736382745664 + PT norm = 0.141244785780135 + PT2 = -0.111470046438443 + rPT2 = -0.109289707001238 + E+PT2 = -154.391187076784 +/- 2.124882191904545E-004 + E+rPT2 = -154.389006737347 +/- 2.083319775897282E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.433370619711 + Vee = 148.534361114867 + Vecp = 0.000000000000000E+000 + T = 154.095822667546 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1215 -154.40270052 + -0.1390 -154.39658945 + -0.1636 -154.39401119 + -0.1975 -154.39314885 + -0.2418 -154.39368569 + -0.2936 -154.39479619 + -0.3457 -154.39616793 + =========== =================== + +* Number of unique beta determinants 105990 +* Number of unique alpha determinants 105990 + +.. >>>>> [ RES MEM : 36.237682 GB ] [ VIRT MEM : 41.176296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11638.589564 s ] [ CPU TIME: 824780.268294 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 752090 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.481233771890402 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2797170709 0.000000 0.245E-02 + 2 -154.2906398778 0.000000 0.235E-03 + 3 -154.2909687301 0.000000 0.505E-04 + 4 -154.2910562137 0.000000 0.799E-05 + 5 -154.2910841164 0.000000 0.211E-05 + 6 -154.2910912063 0.000000 0.613E-06 + 7 -154.2910927937 0.000000 0.120E-06 + 8 -154.2910930972 0.000000 0.160E-07 + 9 -154.2910931454 0.000000 0.272E-08 + 10 -154.2910931531 0.000000 0.462E-09 + 11 -154.2910931545 0.000000 0.956E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.878376 GB ] [ VIRT MEM : 41.910889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12088.844862 s ] [ CPU TIME: 855865.012599 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 36.138809 GB ] [ VIRT MEM : 41.069569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12088.939839 s ] [ CPU TIME: 855870.428644 s ] <<<<< .. + +* Energy of state 1 -154.2910931545041 +* S^2 of state 1 0.1290855495335410E-10 +* Saved determinants 752090 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12104.436542 s ] [ CPU TIME: 856119.616713 s ] <<<<< .. + +* Number of generators 744979 + +.. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12104.438611 s ] [ CPU TIME: 856119.763631 s ] <<<<< .. + +* Number of selectors 744979 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 +* PT2 Energy denominator -154.2910931545041 + +.. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12105.008539 s ] [ CPU TIME: 856158.754129 s ] <<<<< .. + +* Number of generators 744979 + +.. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12105.010623 s ] [ CPU TIME: 856158.904376 s ] <<<<< .. + +* Number of selectors 744979 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 +* Number of tasks 826067 +* Number of fragmented tasks 7832 +* Number of threads for PT2 72 +* Memory (Gb) 17.93898921210319 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3903871703 0.119E-02 0.6139415451 0.0173218648 2055.4336 + 6 -154.3903367453 0.627E-03 0.6155383606 0.0172592690 2184.0396 + 7 -154.3907337445 0.681E-03 0.6184831903 0.0173207877 2246.5416 + 8 -154.3910148106 0.655E-03 0.6191707174 0.0173904901 2398.3846 + 9 -154.3914561771 0.723E-03 0.6212166665 0.0174778114 2425.9436 + 10 -154.3916916641 0.718E-03 0.6231064742 0.0175084708 2450.3296 + 11 -154.3920292637 0.735E-03 0.6251811993 0.0175639839 2504.3576 + 12 -154.3921771480 0.673E-03 0.6256702678 0.0176021649 2843.7167 + 14 -154.3919940962 0.564E-03 0.6247574775 0.0175627382 2948.2258 + 15 -154.3922960192 0.626E-03 0.6264279307 0.0176152969 3062.3975 + 18 -154.3923467213 0.583E-03 0.6271028792 0.0176108012 3231.6025 + 19 -154.3921013640 0.604E-03 0.6255377730 0.0175713202 3365.7565 + 20 -154.3919094093 0.622E-03 0.6242132345 0.0175403562 3498.1926 + 21 -154.3918209473 0.598E-03 0.6240602536 0.0175134911 3507.0796 + 25 -154.3917507079 0.535E-03 0.6238719562 0.0174928603 3624.4808 + 27 -154.3916157689 0.485E-03 0.6229454432 0.0174727753 4086.2885 + 28 -154.3916184184 0.467E-03 0.6227584306 0.0174791974 4153.6356 + 30 -154.3916676260 0.435E-03 0.6230963543 0.0174859728 4346.9112 + 32 -154.3917032014 0.414E-03 0.6234867784 0.0174864637 4452.4736 + 34 -154.3916206444 0.393E-03 0.6228175834 0.0174752839 4639.6816 + 39 -154.3918328852 0.335E-03 0.6237782717 0.0175216423 4734.9035 + 41 -154.3917357769 0.311E-03 0.6229606399 0.0175124355 4991.7029 + 42 -154.3916939282 0.307E-03 0.6227743601 0.0175044231 4999.1389 + 43 -154.3916060977 0.312E-03 0.6221694873 0.0174897075 5051.4206 + 45 -154.3916268887 0.305E-03 0.6222152379 0.0174946930 5150.3926 + 47 -154.3916456481 0.294E-03 0.6221270890 0.0175038701 5334.9665 + 51 -154.3916044820 0.275E-03 0.6220637201 0.0174921022 5360.2576 + 52 -154.3916180031 0.270E-03 0.6219959858 0.0174982412 5401.6936 + 53 -154.3915656112 0.277E-03 0.6216899188 0.0174889309 5491.7526 + 55 -154.3915470251 0.263E-03 0.6216084284 0.0174846717 5540.8696 + 56 -154.3915156181 0.260E-03 0.6214510940 0.0174788936 5574.9303 + 58 -154.3915260359 0.257E-03 0.6213822633 0.0174840526 5652.8547 + 59 -154.3915429709 0.253E-03 0.6215057640 0.0174866018 5697.7757 + 61 -154.3915649889 0.246E-03 0.6216607647 0.0174894138 5706.4966 + 62 -154.3915799992 0.243E-03 0.6217904348 0.0174910343 5742.7471 + 63 -154.3916027868 0.240E-03 0.6217869058 0.0174986184 5907.4695 + 67 -154.3914716466 0.241E-03 0.6209380895 0.0174772904 5947.8935 + 68 -154.3914145005 0.244E-03 0.6206096149 0.0174670312 5996.2116 + 71 -154.3915149526 0.241E-03 0.6211768490 0.0174852782 6049.0223 + 72 -154.3915468880 0.240E-03 0.6212731668 0.0174933648 6136.0995 + 73 -154.3915665147 0.238E-03 0.6214052796 0.0174962807 6166.2696 + 74 -154.3915692460 0.235E-03 0.6213361300 0.0174984812 6184.1825 + 76 -154.3915984499 0.230E-03 0.6215340747 0.0175025007 6198.7856 + 77 -154.3916572350 0.234E-03 0.6218732659 0.0175134262 6277.7998 + 78 -154.3916223108 0.234E-03 0.6216924552 0.0175065532 6331.5120 + 79 -154.3916395164 0.232E-03 0.6218137617 0.0175092534 6374.5387 + 80 -154.3916504974 0.229E-03 0.6218655816 0.0175110359 6381.5174 + 81 -154.3916653369 0.227E-03 0.6218484180 0.0175155048 6508.5716 + 83 -154.3916951413 0.223E-03 0.6219575955 0.0175231383 6546.7086 + 84 -154.3916362902 0.223E-03 0.6215135801 0.0175154423 7038.7386 + 97 -154.3917483923 0.231E-03 0.6224185373 0.0175282813 7079.0285 + 98 -154.3917817657 0.231E-03 0.6227389817 0.0175318437 7352.6775 + 108 -154.3918282251 0.210E-03 0.6231053595 0.0175377525 7355.6156 + 109 -154.3918346508 0.209E-03 0.6231413476 0.0175389598 7524.0826 + 113 -154.3918155595 0.202E-03 0.6231256276 0.0175336948 7607.3420 + 117 -154.3917796757 0.196E-03 0.6229437426 0.0175270517 7792.3357 + 118 -154.3918123989 0.195E-03 0.6231900072 0.0175313403 7795.9475 + 122 -154.3917780975 0.190E-03 0.6229813457 0.0175255703 7855.0916 + 124 -154.3917676156 0.188E-03 0.6229019225 0.0175240343 7862.0129 + 125 -154.3917698753 0.186E-03 0.6228527771 0.0175259560 7901.2803 + 126 -154.3917525743 0.182E-03 0.6227005243 0.0175244116 7928.2300 + 127 -154.3917569599 0.181E-03 0.6227553254 0.0175245022 7967.1871 +========== ================= =========== =============== =============== ================= + n_d = 752090 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20075.656958 s ] [ CPU TIME: 1427814.892470 s ] <<<<< .. + +* Number of generators 744979 + +.. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20075.658908 s ] [ CPU TIME: 1427815.033061 s ] <<<<< .. + +* Number of selectors 744979 +* Number of comb teeth 100 +* pt2_n_tasks_max 75 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8575772467610597 + +Summary at N_det = 752090 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.29109315 +# PT2 -0.10066381 0.00018098 +# rPT2 -0.09893010 0.00017787 +# +# E+PT2 -154.39175696 0.00018098 +# E+rPT2 -154.39002326 0.00017787 +# ============ ============================= + + N_det = 752090 + N_states = 1 + N_sop = 89008 + + * State 1 + < S^2 > = 1.290855495335410E-011 + E = -154.291093154504 + Variance = 0.622755325381609 + PT norm = 0.132380142597940 + PT2 = -0.100663805419043 + rPT2 = -9.893010458806874E-002 + E+PT2 = -154.391756959923 +/- 1.809849776155196E-004 + E+rPT2 = -154.390023259092 +/- 1.778679306811261E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.436169250569 + Vee = 148.508298169139 + Vecp = 0.000000000000000E+000 + T = 154.113308119974 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1093 -154.39973064 + -0.1215 -154.40127702 + -0.1390 -154.39796453 + -0.1636 -154.39548653 + -0.1975 -154.39426096 + -0.2418 -154.39435135 + -0.2936 -154.39511556 + =========== =================== + +* Number of unique beta determinants 185182 +* Number of unique alpha determinants 185182 + +.. >>>>> [ RES MEM : 41.555569 GB ] [ VIRT MEM : 46.794559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20192.517464 s ] [ CPU TIME: 1435734.635720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1504186 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.840057160705328 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2910932030 0.000000 0.211E-02 + 2 -154.3005559341 0.000000 0.214E-03 + 3 -154.3008251818 0.000000 0.375E-04 + 4 -154.3008930655 0.000000 0.453E-05 + 5 -154.3009107582 0.000000 0.130E-05 + 6 -154.3009159316 0.000000 0.422E-06 + 7 -154.3009172098 0.000000 0.956E-07 + 8 -154.3009174885 0.000000 0.172E-07 + 9 -154.3009175394 0.000000 0.293E-08 + 10 -154.3009175481 0.000000 0.618E-09 + 11 -154.3009175499 0.000000 0.127E-09 + 12 -154.3009175502 0.000000 0.239E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.256886 GB ] [ VIRT MEM : 48.629906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21583.717903 s ] [ CPU TIME: 1529477.004235 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 41.710426 GB ] [ VIRT MEM : 46.947765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21583.888772 s ] [ CPU TIME: 1529484.001368 s ] <<<<< .. + +* Energy of state 1 -154.3009175502441 +* S^2 of state 1 0.2810224156251868E-11 +* Saved determinants 1504186 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21616.051097 s ] [ CPU TIME: 1529942.638522 s ] <<<<< .. + +* Number of generators 1487903 + +.. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21616.054793 s ] [ CPU TIME: 1529942.900252 s ] <<<<< .. + +* Number of selectors 1487903 +* Number of comb teeth 100 +* pt2_n_tasks_max 149 +* PT2 Energy denominator -154.3009175502441 + +.. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21617.379014 s ] [ CPU TIME: 1530014.118100 s ] <<<<< .. + +* Number of generators 1487903 + +.. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21617.382625 s ] [ CPU TIME: 1530014.378086 s ] <<<<< .. + +* Number of selectors 1487903 +* Number of comb teeth 100 +* pt2_n_tasks_max 149 +* Number of tasks 1633495 +* Number of fragmented tasks 8341 +* Number of threads for PT2 72 +* Memory (Gb) 35.83716159615665 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3933486711 0.216E-02 0.5843003193 0.0157130596 2627.7113 + 4 -154.3928735015 0.154E-02 0.5813533894 0.0156241315 2854.6533 + 5 -154.3928147125 0.120E-02 0.5794783887 0.0156536124 2925.6110 + 6 -154.3926922429 0.957E-03 0.5778224779 0.0156550153 3335.3353 + 7 -154.3927605177 0.765E-03 0.5793288098 0.0156358148 3400.2963 + 8 -154.3922269299 0.860E-03 0.5764818531 0.0155332230 3886.8031 + 12 -154.3922248133 0.579E-03 0.5775955568 0.0154929006 4258.4763 + 14 -154.3921550389 0.536E-03 0.5772868103 0.0154816929 4566.9666 + 15 -154.3922606815 0.509E-03 0.5779944106 0.0154976367 4652.6121 + 16 -154.3921387963 0.491E-03 0.5772938630 0.0154738330 4664.0853 + 18 -154.3919333624 0.454E-03 0.5756675403 0.0154466182 4793.1543 + 19 -154.3919274020 0.430E-03 0.5754558442 0.0154491892 5091.7922 + 20 -154.3917550530 0.430E-03 0.5745521872 0.0154153052 5464.4173 + 21 -154.3917724483 0.409E-03 0.5745182650 0.0154218394 5623.9574 + 27 -154.3918391645 0.341E-03 0.5753883447 0.0154233566 6164.7191 + 28 -154.3917972193 0.319E-03 0.5751667219 0.0154144915 6541.0273 + 30 -154.3919164401 0.326E-03 0.5759491920 0.0154344367 6565.8403 + 32 -154.3919523239 0.306E-03 0.5761655500 0.0154404269 6660.6313 + 34 -154.3920251118 0.304E-03 0.5766519597 0.0154505741 6929.9103 + 35 -154.3921129432 0.308E-03 0.5770867324 0.0154686958 6942.2666 + 36 -154.3921415624 0.299E-03 0.5772488973 0.0154734237 7079.8910 + 39 -154.3922872369 0.278E-03 0.5783976982 0.0154927951 7212.8484 + 40 -154.3922576638 0.276E-03 0.5781871624 0.0154873245 7298.2842 + 41 -154.3922342185 0.271E-03 0.5779255119 0.0154854425 7406.4467 + 42 -154.3922778434 0.268E-03 0.5781839717 0.0154929430 7535.5223 + 43 -154.3922795193 0.265E-03 0.5782012740 0.0154922503 7894.0854 + 44 -154.3922794431 0.259E-03 0.5781911094 0.0154913813 7959.5198 + 46 -154.3922706235 0.249E-03 0.5780236315 0.0154939991 8115.2733 + 49 -154.3923684269 0.321E-03 0.5784492794 0.0155159442 8173.3433 + 50 -154.3923197075 0.318E-03 0.5780203248 0.0155105033 8251.8115 + 51 -154.3922419230 0.311E-03 0.5774679609 0.0154990961 8429.3415 + 53 -154.3921584058 0.327E-03 0.5770229438 0.0154836606 8618.7234 + 55 -154.3920923807 0.325E-03 0.5765723923 0.0154723105 8746.7326 + 60 -154.3921319063 0.309E-03 0.5770420962 0.0154739534 8811.2963 + 62 -154.3921704061 0.298E-03 0.5771693820 0.0154828460 8977.1427 + 67 -154.3920621677 0.281E-03 0.5765907444 0.0154615822 9079.0352 + 68 -154.3920393351 0.277E-03 0.5763547190 0.0154601055 9269.9542 + 69 -154.3920373729 0.273E-03 0.5763052727 0.0154609284 9357.5752 + 71 -154.3920403449 0.266E-03 0.5763486445 0.0154604827 9526.0741 + 73 -154.3920902192 0.260E-03 0.5766849788 0.0154687250 9670.6313 + 78 -154.3920122513 0.251E-03 0.5761811640 0.0154560661 9733.3712 + 80 -154.3919116715 0.248E-03 0.5755571251 0.0154388437 10148.9984 + 87 -154.3918614430 0.229E-03 0.5753699449 0.0154290021 10286.9663 + 91 -154.3918649235 0.224E-03 0.5752871899 0.0154331224 10380.6493 + 92 -154.3918731456 0.222E-03 0.5753982101 0.0154326625 10408.4074 + 93 -154.3918806074 0.220E-03 0.5755886238 0.0154308993 10590.6682 + 94 -154.3918860708 0.218E-03 0.5755150459 0.0154342353 10778.1384 + 103 -154.3919057489 0.215E-03 0.5755182490 0.0154400027 10919.6966 + 104 -154.3918887256 0.214E-03 0.5754412353 0.0154359610 10990.6994 + 105 -154.3919543989 0.220E-03 0.5758144981 0.0154482400 11034.6523 + 107 -154.3919647735 0.217E-03 0.5759102063 0.0154489264 11113.3093 + 108 -154.3919721800 0.215E-03 0.5759671641 0.0154499210 11140.9703 + 109 -154.3919932369 0.214E-03 0.5761355538 0.0154527850 11268.7603 + 110 -154.3919888471 0.212E-03 0.5761140860 0.0154517188 11460.2903 + 114 -154.3919578134 0.205E-03 0.5758788566 0.0154477885 11481.4123 + 115 -154.3920090960 0.209E-03 0.5762005808 0.0154563017 11538.8983 + 117 -154.3919565303 0.209E-03 0.5758515133 0.0154477322 11618.7033 + 118 -154.3919735497 0.208E-03 0.5759564166 0.0154505831 11720.2953 + 120 -154.3919975798 0.208E-03 0.5761642934 0.0154523497 11730.7437 + 122 -154.3920100255 0.206E-03 0.5762122631 0.0154554977 11820.6403 + 124 -154.3919920935 0.204E-03 0.5761600300 0.0154509624 11878.3197 + 125 -154.3919972476 0.202E-03 0.5761746420 0.0154522045 12050.4923 + 126 -154.3920313459 0.204E-03 0.5764082427 0.0154574866 12124.2737 + 128 -154.3920393400 0.200E-03 0.5764856466 0.0154577238 12207.0542 + 129 -154.3920136696 0.201E-03 0.5763676460 0.0154524305 12283.3628 + 131 -154.3920136231 0.197E-03 0.5764006974 0.0154517755 12323.9543 + 135 -154.3920732567 0.194E-03 0.5767771859 0.0154608481 12437.7933 + 136 -154.3920717284 0.192E-03 0.5767097415 0.0154627160 12550.0903 + 137 -154.3920825707 0.191E-03 0.5767514112 0.0154652803 12770.7712 + 143 -154.3920651828 0.187E-03 0.5767127747 0.0154608715 12788.0283 + 145 -154.3920895231 0.186E-03 0.5770130901 0.0154610050 12905.5793 + 146 -154.3921047708 0.185E-03 0.5770519126 0.0154650018 12955.1744 + 147 -154.3921044336 0.184E-03 0.5770354383 0.0154652408 13102.8913 + 149 -154.3921204105 0.183E-03 0.5771117804 0.0154685183 13167.2524 + 152 -154.3920760457 0.181E-03 0.5768290148 0.0154609861 13225.0693 + 153 -154.3920985654 0.184E-03 0.5769078129 0.0154663765 13563.5999 +========== ================= =========== =============== =============== ================= + n_d = 1504186 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35187.686367 s ] [ CPU TIME: 2500811.082728 s ] <<<<< .. + +* Number of generators 1487903 + +.. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35187.689928 s ] [ CPU TIME: 2500811.335383 s ] <<<<< .. + +* Number of selectors 1487903 +* Number of comb teeth 100 +* pt2_n_tasks_max 149 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8708698609285674 + +Summary at N_det = 1504186 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.30091755 +# PT2 -0.09117294 0.00018150 +# rPT2 -0.08978439 0.00017873 +# +# E+PT2 -154.39209049 0.00018150 +# E+rPT2 -154.39070194 0.00017873 +# ============ ============================= + + N_det = 1504186 + N_states = 1 + N_sop = 148853 + + * State 1 + < S^2 > = 2.810224156251868E-012 + E = -154.300917550244 + Variance = 0.576855845211926 + PT norm = 0.124360126917044 + PT2 = -9.117294368381842E-002 + rPT2 = -8.978438850568454E-002 + E+PT2 = -154.392090493928 +/- 1.814987625115768E-004 + E+rPT2 = -154.390701938750 +/- 1.787345537855283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.440926704536 + Vee = 148.487773326105 + Vecp = 0.000000000000000E+000 + T = 154.128766021235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0989 -154.39736460 + -0.1093 -154.39856831 + -0.1215 -154.40000949 + -0.1390 -154.39818753 + -0.1636 -154.39619976 + -0.1975 -154.39496169 + -0.2418 -154.39483184 + =========== =================== + +* Number of unique beta determinants 323860 +* Number of unique alpha determinants 323860 + +.. >>>>> [ RES MEM : 41.234978 GB ] [ VIRT MEM : 47.124226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35540.339315 s ] [ CPU TIME: 2524763.816800 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3008373 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.467769358307123 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.3009175547 0.000000 0.188E-02 + 2 -154.3095872244 0.000000 0.201E-03 + 3 -154.3098229941 0.000000 0.291E-04 + 4 -154.3098784049 0.000000 0.296E-05 + 5 -154.3098900528 0.000000 0.924E-06 + 6 -154.3098935855 0.000000 0.365E-06 + 7 -154.3098947635 0.000000 0.884E-07 + 8 -154.3098950474 0.000000 0.170E-07 + 9 -154.3098950997 0.000000 0.322E-08 + 10 -154.3098951097 0.000000 0.625E-09 + 11 -154.3098951118 0.000000 0.143E-09 + 12 -154.3098951122 0.000000 0.312E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.991898 GB ] [ VIRT MEM : 51.149899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39713.838508 s ] [ CPU TIME: 2807656.289624 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 41.898853 GB ] [ VIRT MEM : 47.786606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39714.280797 s ] [ CPU TIME: 2807663.189129 s ] <<<<< .. + +* Energy of state 1 -154.3098951122157 +* S^2 of state 1 0.4734428650224738E-11 +* Saved determinants 3008373 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39776.777007 s ] [ CPU TIME: 2808547.779196 s ] <<<<< .. + +* Number of generators 2971877 + +.. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39776.783801 s ] [ CPU TIME: 2808548.260158 s ] <<<<< .. + +* Number of selectors 2971877 +* Number of comb teeth 100 +* pt2_n_tasks_max 298 +* PT2 Energy denominator -154.3098951122157 + +.. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39779.550076 s ] [ CPU TIME: 2808672.226241 s ] <<<<< .. + +* Number of generators 2971877 + +.. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39779.556504 s ] [ CPU TIME: 2808672.325978 s ] <<<<< .. + +* Number of selectors 2971877 +* Number of comb teeth 100 +* pt2_n_tasks_max 298 +* Number of tasks 3222694 +* Number of fragmented tasks 8774 +* Number of threads for PT2 72 +* Memory (Gb) 71.63337355028838 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3954277380 0.158E-02 0.5524714060 0.0141716344 4217.3326 + 4 -154.3946351221 0.137E-02 0.5495060538 0.0139898003 5942.8545 + 7 -154.3942156971 0.949E-03 0.5465340903 0.0139267388 6050.7277 + 8 -154.3942619970 0.818E-03 0.5471369319 0.0139297959 6601.3050 + 12 -154.3938343034 0.835E-03 0.5444892801 0.0138519213 7394.7255 + 14 -154.3937394112 0.717E-03 0.5442424177 0.0138259702 7809.2854 + 18 -154.3932240802 0.618E-03 0.5406356523 0.0137449595 8419.0607 + 19 -154.3929178661 0.662E-03 0.5384824725 0.0136996306 9030.5605 + 20 -154.3929520775 0.623E-03 0.5385539780 0.0137113324 9479.5949 + 27 -154.3935496703 0.554E-03 0.5429118010 0.0137987491 9924.2467 + 28 -154.3937576937 0.574E-03 0.5440118783 0.0138390800 10476.1935 + 30 -154.3936978286 0.535E-03 0.5440174052 0.0138185412 10615.4306 + 32 -154.3938002334 0.516E-03 0.5449778170 0.0138279288 10671.2595 + 34 -154.3937289139 0.490E-03 0.5445279293 0.0138184775 11290.9347 + 36 -154.3937273183 0.478E-03 0.5445179680 0.0138184368 11329.9093 + 38 -154.3939081755 0.483E-03 0.5453092827 0.0138554167 11442.4511 + 40 -154.3937634103 0.471E-03 0.5444318073 0.0138305947 11494.6076 + 41 -154.3938036943 0.461E-03 0.5446654013 0.0138385369 11852.1274 + 42 -154.3938826314 0.457E-03 0.5451106166 0.0138514973 13586.1910 + 58 -154.3938637314 0.347E-03 0.5447522640 0.0138536168 13758.1605 + 60 -154.3940652887 0.369E-03 0.5458862201 0.0138923890 14062.6170 + 61 -154.3940558494 0.363E-03 0.5457594701 0.0138923784 14382.8684 + 65 -154.3939334139 0.348E-03 0.5450799326 0.0138697736 15150.9636 + 77 -154.3937105399 0.316E-03 0.5435585479 0.0138342254 15213.3186 + 78 -154.3936909324 0.313E-03 0.5434409680 0.0138300082 15356.9978 + 80 -154.3937287629 0.306E-03 0.5436968409 0.0138347177 15543.7024 + 81 -154.3936698668 0.308E-03 0.5433039578 0.0138255754 15792.4174 + 85 -154.3935637017 0.295E-03 0.5427533935 0.0138049750 15953.6835 + 86 -154.3935918407 0.293E-03 0.5429337961 0.0138093988 16028.6099 + 89 -154.3935579949 0.287E-03 0.5426196191 0.0138062660 16330.7115 + 90 -154.3935664926 0.284E-03 0.5426874549 0.0138072553 16477.5376 + 92 -154.3936588722 0.286E-03 0.5431203726 0.0138259905 16533.3385 + 93 -154.3936366564 0.284E-03 0.5429042573 0.0138243940 16546.7995 + 95 -154.3936711188 0.284E-03 0.5431193810 0.0138302177 16772.1035 + 97 -154.3936069886 0.282E-03 0.5427343372 0.0138191206 16903.8345 + 98 -154.3935973571 0.279E-03 0.5426959835 0.0138168838 16912.7367 + 100 -154.3935066860 0.274E-03 0.5419317014 0.0138071694 17195.1706 + 104 -154.3935430934 0.271E-03 0.5421181582 0.0138149213 17340.1665 + 105 -154.3936047006 0.275E-03 0.5424313480 0.0138276374 17390.4375 + 107 -154.3935875005 0.270E-03 0.5423209427 0.0138243654 17813.5957 + 113 -154.3935980792 0.269E-03 0.5424312453 0.0138252119 17986.1345 + 114 -154.3935839105 0.266E-03 0.5423341207 0.0138226657 18451.0463 + 120 -154.3935600726 0.262E-03 0.5420837415 0.0138208283 18493.1105 + 123 -154.3935434010 0.256E-03 0.5420048738 0.0138170081 18531.8795 + 124 -154.3935491018 0.254E-03 0.5420385998 0.0138177857 18783.0738 + 125 -154.3935173168 0.254E-03 0.5418618417 0.0138117766 19055.5126 + 127 -154.3934798436 0.253E-03 0.5416760465 0.0138044766 19376.4992 + 131 -154.3934555674 0.246E-03 0.5415289159 0.0137998780 19388.4166 + 133 -154.3934000559 0.245E-03 0.5412105473 0.0137898523 19433.4516 + 136 -154.3933884897 0.245E-03 0.5411470021 0.0137873530 19638.9766 + 137 -154.3933713324 0.244E-03 0.5410221437 0.0137857254 19938.8405 + 139 -154.3933975419 0.242E-03 0.5412621254 0.0137882764 19968.2625 + 142 -154.3935202268 0.250E-03 0.5419515448 0.0138108170 20109.3177 + 144 -154.3934957727 0.248E-03 0.5418670110 0.0138054885 20199.0769 + 146 -154.3935036589 0.247E-03 0.5419581267 0.0138058305 20287.8906 + 147 -154.3935151093 0.245E-03 0.5419952803 0.0138084798 20829.1423 + 152 -154.3935094400 0.239E-03 0.5418625977 0.0138101428 20878.7476 + 153 -154.3935227353 0.239E-03 0.5419080566 0.0138131941 20968.6691 + 154 -154.3935276308 0.238E-03 0.5419419316 0.0138139035 21300.8237 + 157 -154.3935153765 0.236E-03 0.5418686183 0.0138116126 21359.3779 + 162 -154.3935268637 0.228E-03 0.5420444429 0.0138116495 21368.8626 + 163 -154.3935076229 0.227E-03 0.5419513370 0.0138080564 21517.4227 + 168 -154.3935501617 0.228E-03 0.5422019506 0.0138157195 21557.4862 + 169 -154.3935445557 0.227E-03 0.5421621428 0.0138150332 21890.1595 + 171 -154.3935188833 0.219E-03 0.5418360912 0.0138144921 21896.0106 + 172 -154.3935087108 0.218E-03 0.5417957455 0.0138125089 22774.5889 + 188 -154.3934873246 0.206E-03 0.5417019716 0.0138074951 22895.7606 + 190 -154.3935027363 0.204E-03 0.5418421188 0.0138087914 22952.7091 + 191 -154.3934867806 0.203E-03 0.5417753748 0.0138057060 23030.3195 + 193 -154.3934775628 0.203E-03 0.5416955519 0.0138045678 23085.6897 + 194 -154.3934632926 0.198E-03 0.5416967618 0.0137999832 23333.4058 + 197 -154.3934424640 0.195E-03 0.5416196930 0.0137956261 23519.4865 + 198 -154.3934531916 0.194E-03 0.5416344615 0.0137987463 23788.2596 + 207 -154.3934305111 0.191E-03 0.5415282298 0.0137941005 23945.5195 + 210 -154.3934536777 0.189E-03 0.5416667201 0.0137979763 24017.3445 + 215 -154.3934824997 0.186E-03 0.5418600195 0.0138021912 24036.4808 + 216 -154.3934882449 0.186E-03 0.5418918567 0.0138030958 24306.8199 + 221 -154.3934633669 0.181E-03 0.5417816182 0.0137973596 24475.0757 + 226 -154.3934680811 0.179E-03 0.5417834619 0.0137990154 24684.5827 + 227 -154.3934766893 0.178E-03 0.5418405096 0.0138004487 24862.5167 + 229 -154.3934708616 0.176E-03 0.5418105325 0.0137998772 26047.9395 + 261 -154.3933344125 0.160E-03 0.5409454914 0.0137770702 26066.5566 + 262 -154.3933368207 0.160E-03 0.5409801379 0.0137770528 26090.1059 + 263 -154.3933350200 0.159E-03 0.5409828189 0.0137764560 26310.9624 + 266 -154.3933512239 0.158E-03 0.5410561210 0.0137798882 26533.5658 +========== ================= =========== =============== =============== ================= + n_d = 3008373 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66326.757461 s ] [ CPU TIME: 4709836.710729 s ] <<<<< .. + +* Number of generators 2971877 + +.. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66326.764051 s ] [ CPU TIME: 4709836.717250 s ] <<<<< .. + +* Number of selectors 2971877 +* Number of comb teeth 100 +* pt2_n_tasks_max 298 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8818849127349575 + +Summary at N_det = 3008373 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.30989511 +# PT2 -0.08343610 0.00015679 +# rPT2 -0.08230224 0.00015466 +# +# E+PT2 -154.39333121 0.00015679 +# E+rPT2 -154.39219735 0.00015466 +# ============ ============================= + + N_det = 3008373 + N_states = 1 + N_sop = 249619 + + * State 1 + < S^2 > = 4.734428650224738E-012 + E = -154.309895112216 + Variance = 0.540908404960034 + PT norm = 0.117374520152009 + PT2 = -8.343609575253289E-002 + rPT2 = -8.230223611819966E-002 + E+PT2 = -154.393331207968 +/- 1.567870272666183E-004 + E+rPT2 = -154.392197348334 +/- 1.546563609189024E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.450159708779 + Vee = 148.471131168590 + Vecp = 0.000000000000000E+000 + T = 154.145663621021 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0898 -154.40864657 + -0.0989 -154.40259921 + -0.1093 -154.40115659 + -0.1215 -154.40123454 + -0.1390 -154.39943675 + -0.1636 -154.39742594 + -0.1975 -154.39600850 + =========== =================== + +* Number of unique beta determinants 574685 +* Number of unique alpha determinants 574685 + +.. >>>>> [ RES MEM : 46.652859 GB ] [ VIRT MEM : 52.980698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67545.598030 s ] [ CPU TIME: 4792257.753876 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6016803 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.60219431668520 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.3098951141 0.000000 0.166E-02 + 2 -154.3178101569 0.000000 0.177E-03 + 3 -154.3180213976 0.000000 0.243E-04 + 4 -154.3180676122 0.000000 0.222E-05 + 5 -154.3180759684 0.000000 0.691E-06 + 6 -154.3180785458 0.000000 0.265E-06 + 7 -154.3180795316 0.000000 0.781E-07 + 8 -154.3180797862 0.000000 0.175E-07 + 9 -154.3180798416 0.000000 0.438E-08 + 10 -154.3180798548 0.000000 0.100E-08 + 11 -154.3180798579 0.000000 0.234E-09 + 12 -154.3180798586 0.000000 0.518E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 53.349121 GB ] [ VIRT MEM : 60.216923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82092.347615 s ] [ CPU TIME: 5774366.865496 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 46.983624 GB ] [ VIRT MEM : 53.312122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82093.105187 s ] [ CPU TIME: 5774374.173840 s ] <<<<< .. + +* Energy of state 1 -154.3180798586449 +* S^2 of state 1 0.5133721346718287E-10 +* Saved determinants 6016803 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82216.756108 s ] [ CPU TIME: 5776028.692014 s ] <<<<< .. + +* Number of generators 5932861 + +.. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82216.769253 s ] [ CPU TIME: 5776029.623374 s ] <<<<< .. + +* Number of selectors 5932861 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3180798586449 + +.. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82222.845716 s ] [ CPU TIME: 5776274.100979 s ] <<<<< .. + +* Number of generators 5932861 + +.. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82222.858242 s ] [ CPU TIME: 5776274.113422 s ] <<<<< .. + +* Number of selectors 5932861 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6241029 +* Number of fragmented tasks 9131 +* Number of threads for PT2 61 +* Memory (Gb) 121.5136653761193 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3949405207 0.113E-02 0.5083471793 0.0124112131 6256.3669 + 4 -154.3951223072 0.782E-03 0.5090231360 0.0124550173 6715.2114 + 5 -154.3950676219 0.573E-03 0.5095506846 0.0124217731 7707.8927 + 6 -154.3949928906 0.510E-03 0.5092978299 0.0124020652 8825.0206 + 7 -154.3958806438 0.102E-02 0.5139913268 0.0125650535 9260.0026 + 8 -154.3960114343 0.890E-03 0.5139194047 0.0126048214 10145.4666 + 9 -154.3957105318 0.839E-03 0.5126647446 0.0125440865 10394.2079 + 12 -154.3951084199 0.745E-03 0.5092536440 0.0124343554 11652.7410 + 14 -154.3946679751 0.702E-03 0.5073487984 0.0123469009 12396.7938 + 15 -154.3946637413 0.661E-03 0.5071934066 0.0123489270 12487.8449 + 17 -154.3948403580 0.598E-03 0.5080010864 0.0123827034 12580.0869 + 18 -154.3947346555 0.582E-03 0.5075331929 0.0123605616 13190.7897 + 19 -154.3948121648 0.556E-03 0.5081595315 0.0123698775 13847.9998 + 20 -154.3947336960 0.525E-03 0.5078017944 0.0123514448 13993.8860 + 21 -154.3946828245 0.501E-03 0.5071714268 0.0123489990 14379.0827 + 24 -154.3946222983 0.472E-03 0.5071133724 0.0123294437 14796.7052 + 27 -154.3946911105 0.422E-03 0.5075734616 0.0123414912 16807.6250 + 28 -154.3945844489 0.420E-03 0.5068624770 0.0123274371 16872.6411 + 29 -154.3946722404 0.415E-03 0.5073359044 0.0123440734 17459.0296 + 32 -154.3945540922 0.411E-03 0.5069776504 0.0123162650 18294.9269 + 34 -154.3942499778 0.467E-03 0.5049904346 0.0122668675 18460.5582 + 36 -154.3941628271 0.443E-03 0.5045827180 0.0122519744 18725.7373 + 37 -154.3942142320 0.435E-03 0.5046743352 0.0122656312 18754.6148 + 38 -154.3942307042 0.424E-03 0.5049416600 0.0122648959 18923.5007 + 39 -154.3942438942 0.412E-03 0.5049366888 0.0122693442 19342.5346 + 41 -154.3942606112 0.391E-03 0.5051048448 0.0122687181 20721.9649 + 43 -154.3942601924 0.378E-03 0.5052089169 0.0122671391 21990.2968 + 52 -154.3942708208 0.352E-03 0.5050901657 0.0122736463 22112.7832 + 53 -154.3942278679 0.346E-03 0.5048850420 0.0122647177 22179.4743 + 54 -154.3942152119 0.340E-03 0.5047827315 0.0122632767 22475.5812 + 55 -154.3941767791 0.336E-03 0.5045564044 0.0122566933 22677.0650 + 56 -154.3942129254 0.331E-03 0.5048347210 0.0122606434 22754.1460 + 58 -154.3942161063 0.330E-03 0.5047656219 0.0122632786 23000.1126 + 60 -154.3941623025 0.328E-03 0.5044319321 0.0122552940 23174.2436 + 61 -154.3940891484 0.331E-03 0.5040587566 0.0122409601 23313.5477 + 63 -154.3940287261 0.323E-03 0.5036894184 0.0122307030 24172.8906 + 67 -154.3941352624 0.307E-03 0.5043960871 0.0122463179 24685.4451 + 74 -154.3942216962 0.307E-03 0.5049196407 0.0122617655 24722.9581 + 75 -154.3942126617 0.303E-03 0.5048784227 0.0122599043 24889.8161 + 76 -154.3942188775 0.299E-03 0.5049106636 0.0122612824 25397.3401 + 78 -154.3942602686 0.293E-03 0.5051415995 0.0122682045 25463.0809 + 79 -154.3942082284 0.294E-03 0.5048518461 0.0122585053 25468.0769 + 80 -154.3942117360 0.290E-03 0.5048290972 0.0122600316 25635.7799 + 81 -154.3942042934 0.287E-03 0.5047915762 0.0122583403 25986.3312 + 83 -154.3941763713 0.281E-03 0.5048009516 0.0122499937 26161.4039 + 85 -154.3942714391 0.278E-03 0.5052853825 0.0122684527 27386.1680 + 92 -154.3941347078 0.274E-03 0.5045771475 0.0122418507 27466.7770 + 93 -154.3941366897 0.271E-03 0.5046068336 0.0122419070 27660.9867 + 96 -154.3941076889 0.260E-03 0.5044311067 0.0122370083 27676.4477 + 97 -154.3940750682 0.260E-03 0.5042097480 0.0122323072 27788.5159 + 98 -154.3940576373 0.258E-03 0.5041847418 0.0122278318 27938.0230 + 101 -154.3939909385 0.254E-03 0.5038507557 0.0122148096 28147.6079 + 103 -154.3940032886 0.253E-03 0.5039585680 0.0122160616 29064.0713 + 105 -154.3940338200 0.249E-03 0.5041794305 0.0122209753 29124.2706 + 110 -154.3939710345 0.247E-03 0.5038166223 0.0122106222 29339.3688 + 112 -154.3940531920 0.247E-03 0.5042492099 0.0122256229 29510.2137 + 114 -154.3940511150 0.243E-03 0.5042002992 0.0122261583 30003.9746 + 117 -154.3940094100 0.239E-03 0.5038220765 0.0122219031 30390.1242 + 120 -154.3941009908 0.251E-03 0.5043704906 0.0122378236 30454.5080 + 122 -154.3940883077 0.248E-03 0.5042452210 0.0122369037 30497.3366 + 123 -154.3940877190 0.246E-03 0.5042600539 0.0122362940 30725.3661 + 124 -154.3940764334 0.244E-03 0.5042117066 0.0122343938 31122.4039 + 126 -154.3940651882 0.240E-03 0.5041413797 0.0122327386 31359.7313 + 127 -154.3940706734 0.238E-03 0.5041975797 0.0122327160 31575.6834 + 128 -154.3940576005 0.236E-03 0.5041360531 0.0122302140 31748.2369 + 129 -154.3940674073 0.235E-03 0.5041915049 0.0122315848 31946.8710 + 135 -154.3940353525 0.227E-03 0.5039647338 0.0122268386 32048.9058 + 136 -154.3940574921 0.226E-03 0.5041347734 0.0122295953 32365.6842 + 137 -154.3940335107 0.226E-03 0.5039557116 0.0122261571 33008.0886 + 140 -154.3940508942 0.223E-03 0.5040350907 0.0122296565 33170.1487 + 143 -154.3940047184 0.221E-03 0.5037272209 0.0122222679 33184.5615 + 144 -154.3940012347 0.219E-03 0.5037466335 0.0122207014 33736.6193 + 149 -154.3940258318 0.215E-03 0.5039080870 0.0122244656 33883.2649 + 150 -154.3940485922 0.213E-03 0.5039920823 0.0122299148 34029.9586 + 152 -154.3940435416 0.211E-03 0.5039083353 0.0122307418 34165.7331 + 154 -154.3940158156 0.209E-03 0.5037081296 0.0122267138 34389.4583 + 155 -154.3940286764 0.208E-03 0.5037381259 0.0122297754 34638.2580 + 158 -154.3940851091 0.207E-03 0.5039848855 0.0122413806 34795.6041 + 159 -154.3940937757 0.205E-03 0.5040751890 0.0122422107 34892.2817 + 160 -154.3940630280 0.206E-03 0.5039331123 0.0122361154 35242.8904 + 162 -154.3940321713 0.204E-03 0.5037679218 0.0122301743 35341.8439 + 163 -154.3940334270 0.203E-03 0.5037561049 0.0122307306 35553.7897 + 168 -154.3940479532 0.200E-03 0.5037987683 0.0122337957 35660.0334 + 169 -154.3940561390 0.199E-03 0.5037920843 0.0122364253 35975.4183 + 170 -154.3940833487 0.200E-03 0.5039400111 0.0122414346 36181.8096 + 171 -154.3940654996 0.199E-03 0.5038509044 0.0122380663 36273.7409 + 172 -154.3940747146 0.198E-03 0.5039097881 0.0122395396 36304.0697 + 173 -154.3940533656 0.197E-03 0.5037347674 0.0122370342 36309.1544 + 174 -154.3940254069 0.198E-03 0.5035655834 0.0122323001 36665.4576 + 175 -154.3940208304 0.197E-03 0.5035409280 0.0122315003 36835.0908 + 176 -154.3940157563 0.196E-03 0.5035402558 0.0122301752 36932.6109 + 177 -154.3940180315 0.195E-03 0.5035810552 0.0122300297 36999.1398 + 180 -154.3940262787 0.192E-03 0.5036297987 0.0122311360 37007.6273 + 181 -154.3940323255 0.191E-03 0.5036716844 0.0122318223 37640.3828 + 186 -154.3940708239 0.190E-03 0.5038712511 0.0122392272 37647.6648 + 188 -154.3940825947 0.189E-03 0.5039172633 0.0122414019 37790.8369 + 189 -154.3940941187 0.188E-03 0.5039964037 0.0122432470 38084.2869 + 191 -154.3940943951 0.188E-03 0.5040108254 0.0122433464 38179.7100 + 193 -154.3940952152 0.185E-03 0.5040058936 0.0122438952 38426.8750 + 197 -154.3940843554 0.184E-03 0.5039000766 0.0122427886 38457.2242 + 198 -154.3940699446 0.184E-03 0.5038030498 0.0122404830 39020.2309 + 203 -154.3940479675 0.182E-03 0.5036035307 0.0122382208 39330.8788 + 207 -154.3940285501 0.179E-03 0.5034896426 0.0122351015 39668.8214 + 215 -154.3940185038 0.178E-03 0.5033679224 0.0122347899 39749.6188 + 217 -154.3940012880 0.177E-03 0.5032820670 0.0122313942 40345.9749 + 221 -154.3940146002 0.175E-03 0.5034053394 0.0122324822 40582.4619 + 224 -154.3940665074 0.178E-03 0.5037711668 0.0122402495 40941.4709 + 229 -154.3940044128 0.177E-03 0.5033945939 0.0122296908 41174.6178 + 231 -154.3940360396 0.177E-03 0.5035991669 0.0122350222 41229.2717 + 234 -154.3940315233 0.175E-03 0.5035686459 0.0122342300 41377.8069 + 237 -154.3940170084 0.174E-03 0.5034030857 0.0122336611 41428.0050 + 239 -154.3940033031 0.173E-03 0.5033374386 0.0122308843 41493.5410 + 240 -154.3939827623 0.173E-03 0.5032157472 0.0122273809 42048.7040 + 248 -154.3939477354 0.170E-03 0.5030087747 0.0122216991 42257.5634 + 252 -154.3939493421 0.168E-03 0.5030963224 0.0122199492 42424.5198 + 253 -154.3939401150 0.167E-03 0.5030349147 0.0122186265 42516.5849 + 254 -154.3939431275 0.167E-03 0.5030348351 0.0122194866 42633.4271 + 257 -154.3939582992 0.166E-03 0.5031606998 0.0122215286 43724.9984 + 267 -154.3939332673 0.161E-03 0.5030676390 0.0122158966 43786.0199 + 270 -154.3939419508 0.161E-03 0.5031662628 0.0122163596 44016.4267 + 272 -154.3939646267 0.161E-03 0.5032758379 0.0122206971 44085.9581 + 276 -154.3939692941 0.159E-03 0.5033128967 0.0122214005 44529.7136 + 277 -154.3939827885 0.159E-03 0.5033930776 0.0122237102 44882.8182 + 284 -154.3940018783 0.157E-03 0.5035928018 0.0122254324 44922.6428 + 287 -154.3940173135 0.156E-03 0.5036719281 0.0122282183 44941.3945 + 288 -154.3940048550 0.156E-03 0.5035966670 0.0122260821 44973.8878 + 292 -154.3940103687 0.154E-03 0.5036514415 0.0122265540 45753.8446 + 296 -154.3940155242 0.153E-03 0.5036164599 0.0122291035 45806.6267 + 300 -154.3940140749 0.154E-03 0.5036002736 0.0122291121 45876.7101 + 302 -154.3939994772 0.153E-03 0.5035382823 0.0122261257 46121.9459 + 307 -154.3939884334 0.151E-03 0.5035006309 0.0122235399 46162.8275 + 308 -154.3939809986 0.151E-03 0.5034693557 0.0122220723 46240.6698 + 310 -154.3939819143 0.150E-03 0.5034842784 0.0122220250 46313.4063 + 311 -154.3939765381 0.150E-03 0.5034369433 0.0122213859 46537.8434 + 314 -154.3939597772 0.149E-03 0.5033118528 0.0122190198 46617.3983 +========== ================= =========== =============== =============== ================= + n_d = 6016803 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128867.018929 s ] [ CPU TIME: 8610632.466243 s ] <<<<< .. + +* Number of generators 5932861 + +.. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128867.031883 s ] [ CPU TIME: 8610632.479112 s ] <<<<< .. + +* Number of selectors 5932861 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8925249774116010 + +Summary at N_det = 6016803 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.31807986 +# PT2 -0.07589751 0.00014952 +# rPT2 -0.07498109 0.00014771 +# +# E+PT2 -154.39397736 0.00014952 +# E+rPT2 -154.39306094 0.00014771 +# ============ ============================= + + N_det = 6016803 + N_states = 1 + N_sop = 424099 + + * State 1 + < S^2 > = 5.133721346718287E-011 + E = -154.318079858645 + Variance = 0.503416001588295 + PT norm = 0.110553216008684 + PT2 = -7.589750609529880E-002 + rPT2 = -7.498108624176886E-002 + E+PT2 = -154.393977364740 +/- 1.495152457881428E-004 + E+rPT2 = -154.393060944887 +/- 1.477099329828233E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.459472068588 + Vee = 148.456117868499 + Vecp = 0.000000000000000E+000 + T = 154.161804534492 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0823 -154.40190565 + -0.0898 -154.40512294 + -0.0989 -154.40297561 + -0.1093 -154.40186680 + -0.1215 -154.40170325 + -0.1390 -154.40016365 + -0.1636 -154.39829985 + =========== =================== + +* Number of unique beta determinants 988644 +* Number of unique alpha determinants 988644 + +.. >>>>> [ RES MEM : 62.090145 GB ] [ VIRT MEM : 69.870518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133175.408812 s ] [ CPU TIME: 8905439.953763 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12033622 +* Number of threads for diagonalization 72 +* Memory(Gb) 20.47081368044019 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.3180798587 0.000000 0.156E-02 + 2 -154.3257609599 0.000000 0.173E-03 + 3 -154.3259642258 0.000000 0.222E-04 + 4 -154.3260058433 0.000000 0.180E-05 + 5 -154.3260121284 0.000000 0.431E-06 + 6 -154.3260135253 0.000000 0.104E-06 + 7 -154.3260139385 0.000000 0.346E-07 + 8 -154.3260140690 0.000000 0.922E-08 + 9 -154.3260140999 0.000000 0.207E-08 + 10 -154.3260141071 0.000000 0.538E-09 + 11 -154.3260141090 0.000000 0.159E-09 + 12 -154.3260141095 0.000000 0.409E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 74.649624 GB ] [ VIRT MEM : 83.505909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184805.314030 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 61.918472 GB ] [ VIRT MEM : 69.697300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184806.848415 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.3260141095215 +* S^2 of state 1 0.2929292111260953E-10 +* Saved determinants 12033622 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185054.277826 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11861627 + +.. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185054.303773 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11861627 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3260141095215 + +.. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185067.727224 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11861627 + +.. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185067.751910 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11861627 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12179871 +* Number of fragmented tasks 9488 +* Number of threads for PT2 26 +* Memory (Gb) 104.8817238669470 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3964955335 0.211E-02 0.4790876561 0.0110452327 11925.2189 + 4 -154.3968048046 0.144E-02 0.4798394203 0.0111166172 14251.0461 + 5 -154.3964162931 0.116E-02 0.4779754564 0.0110503167 16232.5242 + 6 -154.3971407287 0.125E-02 0.4826418170 0.0111688342 17749.4674 + 7 -154.3959880210 0.160E-02 0.4751693690 0.0109810015 19053.3590 + 8 -154.3953418941 0.152E-02 0.4702970867 0.0108951890 20822.7649 + 9 -154.3952148154 0.134E-02 0.4683983278 0.0108985582 22470.5958 + 10 -154.3951416134 0.118E-02 0.4682143124 0.0108868136 23124.6263 + 11 -154.3947676550 0.113E-02 0.4656242363 0.0108257572 23410.1531 + 12 -154.3947305687 0.103E-02 0.4656738089 0.0108129467 24775.4261 + 13 -154.3943987660 0.100E-02 0.4636172627 0.0107587393 25517.1682 + 14 -154.3946060671 0.952E-03 0.4647314485 0.0107968313 26612.0956 + 15 -154.3944640728 0.896E-03 0.4638007053 0.0107745653 27848.6719 + 16 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-154.3950592976 0.152E-03 0.4690334942 0.0108394615 ********** + 378 -154.3950437342 0.152E-03 0.4689369218 0.0108368925 ********** + 379 -154.3950561664 0.152E-03 0.4690152001 0.0108389399 ********** + 380 -154.3950467648 0.152E-03 0.4689608355 0.0108374096 ********** + 381 -154.3950464264 0.151E-03 0.4689450778 0.0108376841 ********** + 384 -154.3950309881 0.149E-03 0.4688582241 0.0108350771 ********** + 385 -154.3950319043 0.149E-03 0.4688584086 0.0108353984 ********** + 388 -154.3950086802 0.149E-03 0.4687029882 0.0108317497 ********** + 390 -154.3950190445 0.148E-03 0.4687599003 0.0108335524 ********** + 392 -154.3950087079 0.148E-03 0.4686841292 0.0108320549 ********** + 393 -154.3950112766 0.148E-03 0.4687111636 0.0108321796 ********** + 394 -154.3950203785 0.148E-03 0.4687611068 0.0108337395 ********** + 395 -154.3950313369 0.148E-03 0.4688285668 0.0108355984 ********** + 398 -154.3950180143 0.147E-03 0.4687472274 0.0108333544 ********** + 401 -154.3950281013 0.146E-03 0.4687997639 0.0108352554 ********** + 403 -154.3950302068 0.145E-03 0.4688152599 0.0108354194 ********** + 405 -154.3950478910 0.145E-03 0.4689331165 0.0108381136 ********** + 406 -154.3950403077 0.145E-03 0.4688922092 0.0108367208 ********** + 407 -154.3950401495 0.145E-03 0.4688931063 0.0108367358 ********** + 410 -154.3950452296 0.144E-03 0.4689333493 0.0108372855 ********** + 421 -154.3950385326 0.141E-03 0.4688783424 0.0108364376 ********** + 422 -154.3950306803 0.141E-03 0.4688226574 0.0108352744 ********** + 423 -154.3950290765 0.140E-03 0.4688046890 0.0108351531 ********** + 427 -154.3950402874 0.140E-03 0.4688795029 0.0108369499 ********** + 428 -154.3950343371 0.139E-03 0.4688369481 0.0108361020 ********** + 429 -154.3950298115 0.139E-03 0.4687971906 0.0108356254 ********** + 431 -154.3950404058 0.139E-03 0.4688545461 0.0108375159 ********** + 432 -154.3950357997 0.138E-03 0.4688187565 0.0108369703 ********** + 433 -154.3950442969 0.138E-03 0.4688542296 0.0108387555 ********** + 437 -154.3950358234 0.137E-03 0.4687936138 0.0108374763 ********** + 438 -154.3950417823 0.137E-03 0.4688375088 0.0108382074 ********** + 440 -154.3950322974 0.137E-03 0.4687633596 0.0108368829 ********** +========== ================= =========== =============== =============== ================= + n_d = 12033622 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312749.038693 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11861627 + +.. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312749.064337 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11861627 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9023072699083283 + +Summary at N_det = 12033622 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.32601411 +# PT2 -0.06901639 0.00013690 +# rPT2 -0.06827650 0.00013543 +# +# E+PT2 -154.39503050 0.00013690 +# E+rPT2 -154.39429060 0.00013543 +# ============ ============================= + + N_det = 12033622 + N_states = 1 + N_sop = 740868 + + * State 1 + < S^2 > = 2.929292111260953E-011 + E = -154.326014109522 + Variance = 0.468740655141230 + PT norm = 0.104099835306428 + PT2 = -6.901639231323162E-002 + rPT2 = -6.827649524790880E-002 + E+PT2 = -154.395030501835 +/- 1.368975503941902E-004 + E+rPT2 = -154.394290604769 +/- 1.354299266545019E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.466477413301 + Vee = 148.439451797195 + Vecp = 0.000000000000000E+000 + T = 154.177541699633 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0750 -154.40681290 + -0.0823 -154.40436815 + -0.0898 -154.40532483 + -0.0989 -154.40383279 + -0.1093 -154.40277868 + -0.1215 -154.40240628 + -0.1390 -154.40098722 + =========== =================== + +* Number of unique beta determinants 1704908 +* Number of unique alpha determinants 1704908 + +.. >>>>> [ RES MEM : 71.962368 GB ] [ VIRT MEM : 82.746239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327964.914329 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 24067260 +* Number of threads for diagonalization 72 +* Memory(Gb) 39.69852154329419 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.3260141114 0.000000 0.147E-02 + 2 -154.3336264111 0.000000 0.169E-03 + 3 -154.3338301465 0.000000 0.208E-04 + 4 -154.3338700640 0.000000 0.174E-05 + 5 -154.3338759008 0.000000 0.389E-06 + 6 -154.3338771561 0.000000 0.782E-07 + 7 -154.3338774546 0.000000 0.216E-07 + 8 -154.3338775311 0.000000 0.626E-08 + 9 -154.3338775538 0.000000 0.193E-08 + 10 -154.3338775609 0.000000 0.626E-09 + 11 -154.3338775632 0.000000 0.184E-09 diff --git a/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.scf.out new file mode 100644 index 0000000..bfc6548 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.scf.out @@ -0,0 +1,528 @@ +Date: 05/03/2021 10:29:20 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.48:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001237 s ] [ CPU TIME: 0.059633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056962 s ] [ CPU TIME: 0.060705 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075928 s ] [ CPU TIME: 0.061659 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090086 s ] [ CPU TIME: 0.062588 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090563 s ] [ CPU TIME: 0.062938 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111034 s ] [ CPU TIME: 0.133412 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119273 s ] [ CPU TIME: 0.498980 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129842 s ] [ CPU TIME: 1.040293 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133598 s ] [ CPU TIME: 1.263987 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138030 s ] [ CPU TIME: 1.545249 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154267 s ] [ CPU TIME: 2.614842 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156905 s ] [ CPU TIME: 2.789279 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159359 s ] [ CPU TIME: 2.951271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161546 s ] [ CPU TIME: 3.095304 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173521 s ] [ CPU TIME: 3.902991 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021450 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193316 s ] [ CPU TIME: 5.238617 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023205 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195578 s ] [ CPU TIME: 5.391677 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.366865 s ] [ CPU TIME: 17.120285 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.367456 s ] [ CPU TIME: 17.162494 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.368011 s ] [ CPU TIME: 17.200968 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038628 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.402662 s ] [ CPU TIME: 19.276977 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.423172 s ] [ CPU TIME: 20.055427 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052814 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.423879 s ] [ CPU TIME: 20.105006 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 8071.41983795166 MB + Number of AO integrals : 649613741 + cpu time : 5360.32330100000 s + wall time : 97.9948899745941 s ( x 54.7000287707829 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.791958 GB ] [ VIRT MEM : 13.630013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.194360 s ] [ CPU TIME: 5572.164038 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.215798 s ] [ CPU TIME: 5573.110641 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.798122 GB ] [ VIRT MEM : 13.647003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.216135 s ] [ CPU TIME: 5573.125703 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.934149 s ] [ CPU TIME: 5602.559958 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.805420 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.934427 s ] [ CPU TIME: 5602.580560 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.809147 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.707511 s ] [ CPU TIME: 5794.365425 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.809273 GB ] [ VIRT MEM : 13.648891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.718918 s ] [ CPU TIME: 5794.782706 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.726449 s ] [ CPU TIME: 5795.060528 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.727097 s ] [ CPU TIME: 5795.084556 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.652802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.727662 s ] [ CPU TIME: 5795.105342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.810455 GB ] [ VIRT MEM : 13.676247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.727971 s ] [ CPU TIME: 5795.116650 s ] <<<<< .. + + Energy of the guess = -138.980052130164 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.6499099309 -13.6698578007 0.5138236091 0.0000000000 1 + 2 -153.5196191764 -0.8697092455 0.1666345147 0.0000000000 2 + 3 -153.6910432455 -0.1714240691 0.0211816709 0.0000000000 3 + 4 -153.6952542739 -0.0042110284 0.0041472599 0.0000000000 4 + 5 -153.6953967967 -0.0001425228 0.0007775771 0.0000000000 5 + 6 -153.6954000307 -0.0000032340 0.0002021575 0.0000000000 6 + 7 -153.6954002369 -0.0000002062 0.0001461091 0.0000000000 7 + 8 -153.6954002859 -0.0000000490 0.0001159830 0.0000000000 8 + 9 -153.6954002875 -0.0000000016 0.0001144540 0.0000000000 9 + 10 -153.6954002906 -0.0000000030 0.0001076077 0.0000000000 10 + 11 -153.6954003569 -0.0000000664 0.0000395584 0.0000000000 0 + 12 -153.6954003658 -0.0000000088 0.0000227262 0.0000000000 1 + 13 -153.6954003676 -0.0000000018 0.0000096029 0.0000000000 0 + 14 -153.6954003680 -0.0000000004 0.0000055887 0.0000000000 1 + 15 -153.6954003681 -0.0000000001 0.0000025650 0.0000000000 0 + 16 -153.6954003682 -0.0000000000 0.0000013952 0.0000000000 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.833988 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.923133 s ] [ CPU TIME: 9280.251100 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2481396476 + 2 -11.2476640559 + 3 -11.2465965893 + 4 -11.2461154526 + 5 -1.1556598723 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14.7527989054 + 274 16.9960126220 + 275 17.2679936604 + 276 17.4142548519 +======== ================ + + +.. >>>>> [ RES MEM : 6.834621 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.942395 s ] [ CPU TIME: 9281.634137 s ] <<<<< .. + +* SCF energy -153.6954003681691 + +.. >>>>> [ RES MEM : 6.834637 GB ] [ VIRT MEM : 13.678310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.556434 s ] [ CPU TIME: 9307.173644 s ] <<<<< .. + +Wall time: 0:02:43 + diff --git a/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fci.out new file mode 100644 index 0000000..56379db --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fci.out @@ -0,0 +1,4190 @@ +Date: 25/02/2021 16:05:29 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.240:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001430 s ] [ CPU TIME: 0.155529 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003002 s ] [ CPU TIME: 0.245228 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005490 s ] [ CPU TIME: 0.392628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006765 s ] [ CPU TIME: 0.468479 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010818 s ] [ CPU TIME: 0.696757 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.016743 s ] [ CPU TIME: 1.066395 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024147 s ] [ CPU TIME: 1.519438 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027274 s ] [ CPU TIME: 1.702643 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030174 s ] [ CPU TIME: 1.884731 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030946 s ] [ CPU TIME: 1.935227 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021378 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090419 s ] [ CPU TIME: 4.479645 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093062 s ] [ CPU TIME: 4.653026 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095703 s ] [ CPU TIME: 4.825309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098689 s ] [ CPU TIME: 5.019503 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.5085754394531 MB + Number of AO integrals : 3172943 + cpu time : 76.3344960000000 s + wall time : 1.41042804718018 s ( x 54.1215102412442 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072994 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.457733 s ] [ CPU TIME: 78.970961 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 64.28571 % in 2.50057196617126 s 20.7528800964355 MB + Molecular integrals provided: + Size of MO map 52.9170532226562 MB + Number of MO integrals: 2798850 + cpu time : 230.464701000000 s + wall time : 3.35867881774902 s ( x 68.6176659054457 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.503811 GB ] [ VIRT MEM : 5.674656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.802110 s ] [ CPU TIME: 308.882910 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.503811 GB ] [ VIRT MEM : 5.674656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.803417 s ] [ CPU TIME: 308.973509 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.504543 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.806799 s ] [ CPU TIME: 309.210965 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.504543 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.807439 s ] [ CPU TIME: 309.255120 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507557 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.814227 s ] [ CPU TIME: 309.731878 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.019212 s ] [ CPU TIME: 334.611421 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.019835 s ] [ CPU TIME: 334.654346 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.681553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.021181 s ] [ CPU TIME: 334.739346 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.024113 s ] [ CPU TIME: 334.927684 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.024746 s ] [ CPU TIME: 334.971750 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.025973 s ] [ CPU TIME: 335.056536 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.026597 s ] [ CPU TIME: 335.100029 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911697 GB ] [ VIRT MEM : 7.583839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.277328 s ] [ CPU TIME: 352.731286 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.911697 GB ] [ VIRT MEM : 7.583839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.279307 s ] [ CPU TIME: 352.870322 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.913502 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.291795 s ] [ CPU TIME: 353.702905 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.913502 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.292698 s ] [ CPU TIME: 353.766232 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914165 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.296495 s ] [ CPU TIME: 354.013440 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914165 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.298221 s ] [ CPU TIME: 354.134519 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.302911 s ] [ CPU TIME: 354.465098 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.303529 s ] [ CPU TIME: 354.508739 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.304476 s ] [ CPU TIME: 354.575120 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.305248 s ] [ CPU TIME: 354.629533 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.305538 s ] [ CPU TIME: 354.649781 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.306464 s ] [ CPU TIME: 354.714742 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.919975 GB ] [ VIRT MEM : 7.653046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.314695 s ] [ CPU TIME: 355.297631 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.919975 GB ] [ VIRT MEM : 7.653046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.315311 s ] [ CPU TIME: 355.341993 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.316206 s ] [ CPU TIME: 355.392389 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.317183 s ] [ CPU TIME: 355.461930 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.319749 s ] [ CPU TIME: 355.644147 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.921890 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.320390 s ] [ CPU TIME: 355.681938 s ] <<<<< .. + +* Energy of state 1 -153.6449350003016 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.358437 s ] [ CPU TIME: 358.365673 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.359104 s ] [ CPU TIME: 358.413798 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.361068 s ] [ CPU TIME: 358.552534 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.361481 s ] [ CPU TIME: 358.581801 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.361761 s ] [ CPU TIME: 358.602161 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6449350003016 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.924446 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.386707 s ] [ CPU TIME: 359.734636 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.924934 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.658789 s ] [ CPU TIME: 372.618452 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.925312 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.664452 s ] [ CPU TIME: 373.017719 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 8 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.925343 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.708605 s ] [ CPU TIME: 376.093219 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2262704130005462E-10 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64493500 +# PT2 -0.63131137 0.00000000 +# rPT2 -0.46977946 0.00000000 +# +# E+PT2 -154.27624637 0.00000000 +# E+rPT2 -154.11471446 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.644935000302 + Variance = 1.57701311777552 + PT norm = 0.586384038318494 + PT2 = -0.631311366088475 + rPT2 = -0.469779463685556 + E+PT2 = -154.276246366390 +/- 0.000000000000000E+000 + E+rPT2 = -154.114714463987 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925343 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.710317 s ] [ CPU TIME: 376.213091 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.570586104784 + Vee = 148.943656167706 + Vecp = 0.000000000000000E+000 + T = 153.458525129824 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.730801 s ] [ CPU TIME: 377.611591 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.733287 s ] [ CPU TIME: 377.778236 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.735746 s ] [ CPU TIME: 377.943330 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.925831 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.753602 s ] [ CPU TIME: 379.165792 s ] <<<<< .. + +* Energy of state 1 -153.6608835931349 +* S^2 of state 1 0.7938307289239040E-26 +* Saved determinants 8 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.925999 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.813936 s ] [ CPU TIME: 383.321665 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.925999 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.814182 s ] [ CPU TIME: 383.339411 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6608835931349 + +.. >>>>> [ RES MEM : 0.930023 GB ] [ VIRT MEM : 7.674850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.819762 s ] [ CPU TIME: 383.728316 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.930023 GB ] [ VIRT MEM : 7.674850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.820003 s ] [ CPU TIME: 383.745677 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 8 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3556706607341766E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 7 -154.2634264326 0.00 1.5520724179 0.3134327933 0.1670 +========== ================= =========== =============== =============== ================= + n_d = 8 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.933224 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.005197 s ] [ CPU TIME: 395.788439 s ] <<<<< .. + +* Number of generators 8 + +.. >>>>> [ RES MEM : 0.933224 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.005493 s ] [ CPU TIME: 395.809910 s ] <<<<< .. + +* Number of selectors 8 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3359700498813749E-01 + +Summary at N_det = 8 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66088359 +# PT2 -0.60254284 0.00000000 +# rPT2 -0.45875422 0.00000000 +# +# E+PT2 -154.26342643 0.00000000 +# E+rPT2 -154.11963782 0.00000000 +# ============ ============================= + + N_det = 8 + N_states = 1 + N_sop = 3 + + * State 1 + < S^2 > = 7.938307289239040E-027 + E = -153.660883593135 + Variance = 1.55207241794357 + PT norm = 0.559850688371255 + PT2 = -0.602542839448786 + rPT2 = -0.458754222169804 + E+PT2 = -154.263426432584 +/- 0.000000000000000E+000 + E+rPT2 = -154.119637815305 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.497625747287 + Vee = 148.854423007062 + Vecp = 0.000000000000000E+000 + T = 153.458849340138 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4698 -154.32449575 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.933369 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.046964 s ] [ CPU TIME: 398.725550 s ] <<<<< .. + +* Energy of state 1 -153.6789052311788 +* S^2 of state 1 0.1017604275685866E-17 +* Saved determinants 18 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.134497 s ] [ CPU TIME: 404.895212 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.134783 s ] [ CPU TIME: 404.916209 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6789052311788 + +.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.138441 s ] [ CPU TIME: 405.174488 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.138722 s ] [ CPU TIME: 405.195283 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 18 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3665010854601860E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -154.2470236976 0.00 1.5228621024 0.2669543410 0.2019 +========== ================= =========== =============== =============== ================= + n_d = 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.934074 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.359249 s ] [ CPU TIME: 419.510199 s ] <<<<< .. + +* Number of generators 18 + +.. >>>>> [ RES MEM : 0.934074 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.359541 s ] [ CPU TIME: 419.531136 s ] <<<<< .. + +* Number of selectors 18 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7042170432465353E-01 + +Summary at N_det = 18 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67890523 +# PT2 -0.56811847 0.00000000 +# rPT2 -0.44841274 0.00000000 +# +# E+PT2 -154.24702370 0.00000000 +# E+rPT2 -154.12731797 0.00000000 +# ============ ============================= + + N_det = 18 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = 1.017604275685866E-018 + E = -153.678905231179 + Variance = 1.52286210240571 + PT norm = 0.516676243895415 + PT2 = -0.568118466437422 + rPT2 = -0.448412739157099 + E+PT2 = -154.247023697616 +/- 0.000000000000000E+000 + E+rPT2 = -154.127317970336 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.429690032071 + Vee = 148.767247445630 + Vecp = 0.000000000000000E+000 + T = 153.460067548310 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4588 -154.46033397 + -0.4698 -154.39057089 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.935234 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.396407 s ] [ CPU TIME: 422.067509 s ] <<<<< .. + +* Energy of state 1 -153.6973786586543 +* S^2 of state 1 -0.1193336288900622E-17 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.476738 s ] [ CPU TIME: 427.586786 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.477020 s ] [ CPU TIME: 427.607361 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6973786586543 + +.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.481329 s ] [ CPU TIME: 427.907744 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.481577 s ] [ CPU TIME: 427.925312 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3903280198574066E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -154.2338919783 0.00 1.4946126020 0.2324513387 0.2442 +========== ================= =========== =============== =============== ================= + n_d = 40 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.936100 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.742294 s ] [ CPU TIME: 444.444126 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 0.936100 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.742590 s ] [ CPU TIME: 444.465470 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1075181194673664 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69737866 +# PT2 -0.53651332 0.00000000 +# rPT2 -0.43532211 0.00000000 +# +# E+PT2 -154.23389198 0.00000000 +# E+rPT2 -154.13270077 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + N_sop = 16 + + * State 1 + < S^2 > = -1.193336288900622E-018 + E = -153.697378658654 + Variance = 1.49461260196297 + PT norm = 0.482132075939855 + PT2 = -0.536513319600863 + rPT2 = -0.435322111937105 + E+PT2 = -154.233891978255 +/- 0.000000000000000E+000 + E+rPT2 = -154.132700770591 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.449626014196 + Vee = 148.752549611002 + Vecp = 0.000000000000000E+000 + T = 153.476227937588 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4484 -154.31170304 + -0.4588 -154.37317549 + -0.4698 -154.36811253 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.937092 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.784253 s ] [ CPU TIME: 447.355976 s ] <<<<< .. + +* Energy of state 1 -153.7120439400863 +* S^2 of state 1 0.3441326388055663E-19 +* Saved determinants 81 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.102754 s ] [ CPU TIME: 469.605137 s ] <<<<< .. + +* Number of generators 81 + +.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.103040 s ] [ CPU TIME: 469.626266 s ] <<<<< .. + +* Number of selectors 81 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7120439400863 + +.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.107032 s ] [ CPU TIME: 469.908454 s ] <<<<< .. + +* Number of generators 81 + +.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.107309 s ] [ CPU TIME: 469.928689 s ] <<<<< .. + +* Number of selectors 81 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 81 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4347327612340451E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 78 -154.2243806868 0.00 1.4660033337 0.2135961718 0.4182 +========== ================= =========== =============== =============== ================= + n_d = 81 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.938377 GB ] [ VIRT MEM : 7.708626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.542776 s ] [ CPU TIME: 499.715638 s ] <<<<< .. + +* Number of generators 81 + +.. >>>>> [ RES MEM : 0.938377 GB ] [ VIRT MEM : 7.708626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.543060 s ] [ CPU TIME: 499.737112 s ] <<<<< .. + +* Number of selectors 81 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1371605076964878 + +Summary at N_det = 81 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71204394 +# PT2 -0.51233675 0.00000000 +# rPT2 -0.42216411 0.00000000 +# +# E+PT2 -154.22438069 0.00000000 +# E+rPT2 -154.13420805 0.00000000 +# ============ ============================= + + N_det = 81 + N_states = 1 + N_sop = 34 + + * State 1 + < S^2 > = 3.441326388055663E-020 + E = -153.712043940086 + Variance = 1.46600333372104 + PT norm = 0.462164658797889 + PT2 = -0.512336746750852 + rPT2 = -0.422164109147875 + E+PT2 = -154.224380686837 +/- 0.000000000000000E+000 + E+rPT2 = -154.134208049234 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.593424482961 + Vee = 148.821786614193 + Vecp = 0.000000000000000E+000 + T = 153.536124121730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4353 -154.18256789 + -0.4484 -154.24561676 + -0.4588 -154.30179379 + -0.4698 -154.31946652 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.951080 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.593364 s ] [ CPU TIME: 503.293969 s ] <<<<< .. + +* Energy of state 1 -153.7264816547675 +* S^2 of state 1 0.4290917547315043E-18 +* Saved determinants 163 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 70 +* Number of unique alpha determinants 70 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.678975 s ] [ CPU TIME: 509.241492 s ] <<<<< .. + +* Number of generators 163 + +.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.679295 s ] [ CPU TIME: 509.264945 s ] <<<<< .. + +* Number of selectors 163 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7264816547675 + +.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.683117 s ] [ CPU TIME: 509.534757 s ] <<<<< .. + +* Number of generators 163 + +.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.683402 s ] [ CPU TIME: 509.554744 s ] <<<<< .. + +* Number of selectors 163 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 163 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5235422439873219E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 158 -154.2169627853 0.00 1.4343508279 0.1989854390 0.6037 +========== ================= =========== =============== =============== ================= + n_d = 163 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.951996 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.308102 s ] [ CPU TIME: 551.997748 s ] <<<<< .. + +* Number of generators 163 + +.. >>>>> [ RES MEM : 0.951996 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.308396 s ] [ CPU TIME: 552.018956 s ] <<<<< .. + +* Number of selectors 163 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1662091338975202 + +Summary at N_det = 163 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72648165 +# PT2 -0.49048113 0.00000000 +# rPT2 -0.40908014 0.00000000 +# +# E+PT2 -154.21696279 0.00000000 +# E+rPT2 -154.13556179 0.00000000 +# ============ ============================= + + N_det = 163 + N_states = 1 + N_sop = 56 + + * State 1 + < S^2 > = 4.290917547315043E-019 + E = -153.726481654768 + Variance = 1.43435082794708 + PT norm = 0.446077839585188 + PT2 = -0.490481130507527 + rPT2 = -0.409080139396266 + E+PT2 = -154.216962785275 +/- 0.000000000000000E+000 + E+rPT2 = -154.135561794164 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.643991971075 + Vee = 148.828118322300 + Vecp = 0.000000000000000E+000 + T = 153.565922187055 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4222 -154.17788765 + -0.4353 -154.18018808 + -0.4484 -154.21821104 + -0.4588 -154.26179607 + -0.4698 -154.28347638 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.013474 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.432686 s ] [ CPU TIME: 560.621477 s ] <<<<< .. + +* Energy of state 1 -153.7462019895264 +* S^2 of state 1 0.1706552032078490E-18 +* Saved determinants 327 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 134 +* Number of unique alpha determinants 134 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.534361 s ] [ CPU TIME: 567.493718 s ] <<<<< .. + +* Number of generators 327 + +.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.534665 s ] [ CPU TIME: 567.515412 s ] <<<<< .. + +* Number of selectors 327 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7462019895264 + +.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.538993 s ] [ CPU TIME: 567.817200 s ] <<<<< .. + +* Number of generators 327 + +.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.539266 s ] [ CPU TIME: 567.836885 s ] <<<<< .. + +* Number of selectors 327 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 327 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7011612094938755E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 314 -154.2074377859 0.189E-02 1.3864098618 0.1806296262 1.0057 + 321 -154.2104511292 0.00 1.3941795877 0.1818785843 1.0327 +========== ================= =========== =============== =============== ================= + n_d = 327 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.016327 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.589497 s ] [ CPU TIME: 639.584383 s ] <<<<< .. + +* Number of generators 327 + +.. >>>>> [ RES MEM : 1.016327 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.589785 s ] [ CPU TIME: 639.606035 s ] <<<<< .. + +* Number of selectors 327 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2049635723576762 + +Summary at N_det = 327 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74620199 +# PT2 -0.46424914 0.00000000 +# rPT2 -0.39280612 0.00000000 +# +# E+PT2 -154.21045113 0.00000000 +# E+rPT2 -154.13900811 0.00000000 +# ============ ============================= + + N_det = 327 + N_states = 1 + N_sop = 100 + + * State 1 + < S^2 > = 1.706552032078490E-019 + E = -153.746201989526 + Variance = 1.39417958772704 + PT norm = 0.426472255029232 + PT2 = -0.464249139633484 + rPT2 = -0.392806118832105 + E+PT2 = -154.210451129160 +/- 0.000000000000000E+000 + E+rPT2 = -154.139008108358 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.926308485174 + Vee = 148.990221377074 + Vecp = 0.000000000000000E+000 + T = 153.666415311622 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4091 -154.22219181 + -0.4222 -154.20375816 + -0.4353 -154.19578673 + -0.4484 -154.21406522 + -0.4588 -154.24351486 + -0.4698 -154.26215692 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.848456 s ] [ CPU TIME: 658.099569 s ] <<<<< .. + +* Energy of state 1 -153.7738235043024 +* S^2 of state 1 -0.1032686206957823E-17 +* Saved determinants 655 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 246 +* Number of unique alpha determinants 246 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.910941 s ] [ CPU TIME: 662.208204 s ] <<<<< .. + +* Number of generators 652 + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.911227 s ] [ CPU TIME: 662.229317 s ] <<<<< .. + +* Number of selectors 652 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7738235043024 + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.915618 s ] [ CPU TIME: 662.539669 s ] <<<<< .. + +* Number of generators 652 + +.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.915903 s ] [ CPU TIME: 662.560456 s ] <<<<< .. + +* Number of selectors 652 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 652 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1056391015648842E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 328 -154.2003622244 0.216E-02 1.3283187708 0.1603974414 1.0060 + 642 -154.2024094703 0.00 1.3326795813 0.1612331530 1.7059 +========== ================= =========== =============== =============== ================= + n_d = 655 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.217361 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.638418 s ] [ CPU TIME: 780.311687 s ] <<<<< .. + +* Number of generators 652 + +.. >>>>> [ RES MEM : 1.217361 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.638706 s ] [ CPU TIME: 780.333494 s ] <<<<< .. + +* Number of selectors 652 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2588295067059025 + +Summary at N_det = 655 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.77382350 +# PT2 -0.42858597 0.00000000 +# rPT2 -0.36907831 0.00000000 +# +# E+PT2 -154.20240947 0.00000000 +# E+rPT2 -154.14290181 0.00000000 +# ============ ============================= + + N_det = 655 + N_states = 1 + N_sop = 178 + + * State 1 + < S^2 > = -1.032686206957823E-018 + E = -153.773823504302 + Variance = 1.33267958125685 + PT norm = 0.401538482550692 + PT2 = -0.428585965956874 + rPT2 = -0.369078306850815 + E+PT2 = -154.202409470259 +/- 0.000000000000000E+000 + E+rPT2 = -154.142901811153 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.906691686579 + Vee = 148.925475719586 + Vecp = 0.000000000000000E+000 + T = 153.683922655738 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3928 -154.20346708 + -0.4091 -154.21022673 + -0.4222 -154.20529650 + -0.4353 -154.20078809 + -0.4484 -154.21023905 + -0.4588 -154.22930539 + -0.4698 -154.24390768 + =========== =================== + +* Number of unique alpha determinants 436 +* Number of unique beta determinants 436 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.995119 s ] [ CPU TIME: 796.376590 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.995950 s ] [ CPU TIME: 796.434794 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.996554 s ] [ CPU TIME: 796.476908 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.996834 s ] [ CPU TIME: 796.496735 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1316 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3157872706651688E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7738806772 0.000044 0.186E-01 + 2 -153.8103681239 0.000008 0.195E-02 + 3 -153.8109109391 0.000002 0.113E-03 + 4 -153.8110012511 0.000002 0.637E-05 + 5 -153.8110087231 0.000000 0.314E-06 + 6 -153.8110091790 0.000000 0.300E-07 + 7 -153.8110092169 0.000000 0.871E-09 + 8 -153.8110092180 0.000000 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.218136 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.025441 s ] [ CPU TIME: 798.490616 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218136 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.025760 s ] [ CPU TIME: 798.513214 s ] <<<<< .. + +* Energy of state 1 -153.8110092180144 +* S^2 of state 1 0.1059244936547611E-09 +* Saved determinants 1316 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.120023 s ] [ CPU TIME: 804.269433 s ] <<<<< .. + +* Number of generators 1316 + +.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.120311 s ] [ CPU TIME: 804.290187 s ] <<<<< .. + +* Number of selectors 1316 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8110092180144 + +.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.132174 s ] [ CPU TIME: 805.118011 s ] <<<<< .. + +* Number of generators 1316 + +.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.132470 s ] [ CPU TIME: 805.138963 s ] <<<<< .. + +* Number of selectors 1316 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 +* Number of tasks 1316 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1772430285811424E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1929982950 0.995E-04 1.2425282065 0.1367081412 1.4214 +========== ================= =========== =============== =============== ================= + n_d = 1316 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.216572 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.742470 s ] [ CPU TIME: 915.759756 s ] <<<<< .. + +* Number of generators 1316 + +.. >>>>> [ RES MEM : 1.216572 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.742761 s ] [ CPU TIME: 915.781722 s ] <<<<< .. + +* Number of selectors 1316 +* Number of comb teeth 48 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3304660287414193 + +Summary at N_det = 1316 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.81100922 +# PT2 -0.38253361 0.00007339 +# rPT2 -0.33647129 0.00006455 +# +# E+PT2 -154.19354283 0.00007339 +# E+rPT2 -154.14748051 0.00006455 +# ============ ============================= + + N_det = 1316 + N_states = 1 + N_sop = 324 + + * State 1 + < S^2 > = 1.059244936547611E-010 + E = -153.811009218014 + Variance = 1.24401724435064 + PT norm = 0.369997616119901 + PT2 = -0.382533614406660 + rPT2 = -0.336471288560192 + E+PT2 = -154.193542832421 +/- 7.338612850757212E-005 + E+rPT2 = -154.147480506575 +/- 6.454942596269973E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.006767983998 + Vee = 148.922454966787 + Vecp = 0.000000000000000E+000 + T = 153.749833992244 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3691 -154.19472799 + -0.3928 -154.19797179 + -0.4091 -154.20229891 + -0.4222 -154.20142196 + -0.4353 -154.19971302 + -0.4484 -154.20523669 + -0.4588 -154.21737852 + =========== =================== + +* Number of unique alpha determinants 758 +* Number of unique beta determinants 758 + +.. >>>>> [ RES MEM : 1.217106 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.067620 s ] [ CPU TIME: 933.048827 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2634 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5857046693563461E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8111024663 0.000063 0.206E-01 + 2 -153.8564627892 0.000008 0.188E-02 + 3 -153.8570676366 0.000002 0.100E-03 + 4 -153.8571572317 0.000001 0.578E-05 + 5 -153.8571643772 0.000000 0.347E-06 + 6 -153.8571649234 0.000000 0.311E-07 + 7 -153.8571649740 0.000000 0.115E-08 + 8 -153.8571649758 0.000000 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.218266 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.113592 s ] [ CPU TIME: 936.333277 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218266 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.113895 s ] [ CPU TIME: 936.355678 s ] <<<<< .. + +* Energy of state 1 -153.8571649758088 +* S^2 of state 1 0.5637255697843958E-10 +* Saved determinants 2634 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.757660 s ] [ CPU TIME: 966.372847 s ] <<<<< .. + +* Number of generators 2632 + +.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.757954 s ] [ CPU TIME: 966.394652 s ] <<<<< .. + +* Number of selectors 2632 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8571649758088 + +.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.767728 s ] [ CPU TIME: 967.093498 s ] <<<<< .. + +* Number of generators 2632 + +.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.768009 s ] [ CPU TIME: 967.114350 s ] <<<<< .. + +* Number of selectors 2632 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 2632 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3199922531843186E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1853574422 0.984E-03 1.1253039887 0.1106937136 2.3794 + 42 -154.1856255697 0.479E-04 1.1270203971 0.1107430551 3.4422 +========== ================= =========== =============== =============== ================= + n_d = 2634 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.022549 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.372958 s ] [ CPU TIME: 1214.681227 s ] <<<<< .. + +* Number of generators 2632 + +.. >>>>> [ RES MEM : 1.022549 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.373252 s ] [ CPU TIME: 1214.702595 s ] <<<<< .. + +* Number of selectors 2632 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4178409595718763 + +Summary at N_det = 2634 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.85716498 +# PT2 -0.32843648 0.00003288 +# rPT2 -0.29569049 0.00002961 +# +# E+PT2 -154.18560146 0.00003288 +# E+rPT2 -154.15285547 0.00002961 +# ============ ============================= + + N_det = 2634 + N_states = 1 + N_sop = 604 + + * State 1 + < S^2 > = 5.637255697843958E-011 + E = -153.857164975809 + Variance = 1.12674770737975 + PT norm = 0.332782437971798 + PT2 = -0.328436484459374 + rPT2 = -0.295690491961668 + E+PT2 = -154.185601460268 +/- 3.288364814582658E-005 + E+rPT2 = -154.152855467771 +/- 2.960506081941263E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.025964579754 + Vee = 148.862715109027 + Vecp = 0.000000000000000E+000 + T = 153.782614687967 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3365 -154.19182785 + -0.3691 -154.19295978 + -0.3928 -154.19491364 + -0.4091 -154.19764061 + -0.4222 -154.19782839 + -0.4353 -154.19732731 + -0.4484 -154.20079814 + =========== =================== + +* Number of unique alpha determinants 1284 +* Number of unique beta determinants 1284 + +.. >>>>> [ RES MEM : 1.022949 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.427163 s ] [ CPU TIME: 1218.471063 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5272 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1090945675969124E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8572573329 0.000057 0.227E-01 + 2 -153.9137876980 0.000003 0.194E-02 + 3 -153.9145273481 0.000001 0.953E-04 + 4 -153.9146328027 0.000000 0.458E-05 + 5 -153.9146396668 0.000000 0.248E-06 + 6 -153.9146400798 0.000000 0.234E-07 + 7 -153.9146401193 0.000000 0.934E-09 + 8 -153.9146401209 0.000000 0.240E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.003990 GB ] [ VIRT MEM : 7.871838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.536191 s ] [ CPU TIME: 1226.165928 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.536772 s ] [ CPU TIME: 1226.207655 s ] <<<<< .. + +* Energy of state 1 -153.9146401209202 +* S^2 of state 1 0.2877225499511371E-10 +* Saved determinants 5272 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.731296 s ] [ CPU TIME: 1236.349387 s ] <<<<< .. + +* Number of generators 5269 + +.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.731592 s ] [ CPU TIME: 1236.370655 s ] <<<<< .. + +* Number of selectors 5269 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9146401209202 + +.. >>>>> [ RES MEM : 1.001431 GB ] [ VIRT MEM : 7.868729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.740864 s ] [ CPU TIME: 1237.025661 s ] <<<<< .. + +* Number of generators 5269 + +.. >>>>> [ RES MEM : 1.001431 GB ] [ VIRT MEM : 7.868729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.741155 s ] [ CPU TIME: 1237.046938 s ] <<<<< .. + +* Number of selectors 5269 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 +* Number of tasks 5269 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6057039510458708E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1803939821 0.252E-03 0.9743753486 0.0837959581 4.5102 +========== ================= =========== =============== =============== ================= + n_d = 5272 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.056370 GB ] [ VIRT MEM : 7.927509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.679406 s ] [ CPU TIME: 1577.340570 s ] <<<<< .. + +* Number of generators 5269 + +.. >>>>> [ RES MEM : 1.056370 GB ] [ VIRT MEM : 7.927509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.679694 s ] [ CPU TIME: 1577.362499 s ] <<<<< .. + +* Number of selectors 5269 +* Number of comb teeth 82 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5236203238232306 + +Summary at N_det = 5272 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.91464012 +# PT2 -0.26594271 0.00009095 +# rPT2 -0.24537252 0.00008392 +# +# E+PT2 -154.18058283 0.00009095 +# E+rPT2 -154.16001264 0.00008392 +# ============ ============================= + + N_det = 5272 + N_states = 1 + N_sop = 1143 + + * State 1 + < S^2 > = 2.877225499511371E-011 + E = -153.914640120920 + Variance = 0.975629840461910 + PT norm = 0.289538410679880 + PT2 = -0.265942708911173 + rPT2 = -0.245372519329293 + E+PT2 = -154.180582829831 +/- 9.095435572750286E-005 + E+rPT2 = -154.160012640249 +/- 8.391920011721183E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.999301093906 + Vee = 148.751969166533 + Vecp = 0.000000000000000E+000 + T = 153.809221999501 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2957 -154.19491415 + -0.3365 -154.19374179 + -0.3691 -154.19374355 + -0.3928 -154.19458118 + -0.4091 -154.19608994 + -0.4222 -154.19635837 + -0.4353 -154.19620630 + =========== =================== + +* Number of unique alpha determinants 2207 +* Number of unique beta determinants 2207 + +.. >>>>> [ RES MEM : 1.045712 GB ] [ VIRT MEM : 7.916031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.963524 s ] [ CPU TIME: 1597.279300 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10547 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2063186466693878E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9146621671 0.000012 0.230E-01 + 2 -153.9775757055 0.000003 0.168E-02 + 3 -153.9783787722 0.000002 0.984E-04 + 4 -153.9784938664 0.000001 0.387E-05 + 5 -153.9785005025 0.000000 0.149E-06 + 6 -153.9785007741 0.000000 0.103E-07 + 7 -153.9785007918 0.000000 0.590E-09 + 8 -153.9785007928 0.000000 0.200E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.029827 GB ] [ VIRT MEM : 7.898701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.137849 s ] [ CPU TIME: 1609.797370 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.027065 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.138650 s ] [ CPU TIME: 1609.855578 s ] <<<<< .. + +* Energy of state 1 -153.9785007927860 +* S^2 of state 1 0.1927944719375267E-10 +* Saved determinants 10547 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.029869 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.456734 s ] [ CPU TIME: 1625.390247 s ] <<<<< .. + +* Number of generators 10535 + +.. >>>>> [ RES MEM : 1.029869 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.457044 s ] [ CPU TIME: 1625.413195 s ] <<<<< .. + +* Number of selectors 10535 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9785007927860 + +.. >>>>> [ RES MEM : 1.026878 GB ] [ VIRT MEM : 7.886162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.466926 s ] [ CPU TIME: 1626.111912 s ] <<<<< .. + +* Number of generators 10535 + +.. >>>>> [ RES MEM : 1.026878 GB ] [ VIRT MEM : 7.886162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.467231 s ] [ CPU TIME: 1626.134179 s ] <<<<< .. + +* Number of selectors 10535 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 10870 +* Number of fragmented tasks 335 +* Number of threads for PT2 72 +* Memory (Gb) 0.1177378946915269 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1803473820 0.101E-02 0.7976247845 0.0588019618 4.5135 + 20 -154.1806513377 0.233E-03 0.8013333675 0.0587741120 5.5430 +========== ================= =========== =============== =============== ================= + n_d = 10547 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.160118 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.733494 s ] [ CPU TIME: 2065.095605 s ] <<<<< .. + +* Number of generators 10535 + +.. >>>>> [ RES MEM : 1.160118 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.733804 s ] [ CPU TIME: 2065.118679 s ] <<<<< .. + +* Number of selectors 10535 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6358155231537028 + +Summary at N_det = 10547 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97850079 +# PT2 -0.20229437 0.00018627 +# rPT2 -0.19106090 0.00017592 +# +# E+PT2 -154.18079517 0.00018627 +# E+rPT2 -154.16956169 0.00017592 +# ============ ============================= + + N_det = 10547 + N_states = 1 + N_sop = 2212 + + * State 1 + < S^2 > = 1.927944719375267E-011 + E = -153.978500792786 + Variance = 0.802324107705342 + PT norm = 0.242477368578962 + PT2 = -0.202294373931626 + rPT2 = -0.191060896140221 + E+PT2 = -154.180795166718 +/- 1.862678920386939E-004 + E+rPT2 = -154.169561688926 +/- 1.759243704280744E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -554.993788617883 + Vee = 148.646937681391 + Vecp = 0.000000000000000E+000 + T = 153.844880336754 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2454 -154.20315394 + -0.2957 -154.19982807 + -0.3365 -154.19793277 + -0.3691 -154.19710657 + -0.3928 -154.19709036 + -0.4091 -154.19770044 + -0.4222 -154.19772882 + =========== =================== + +* Number of unique alpha determinants 3880 +* Number of unique beta determinants 3880 + +.. >>>>> [ RES MEM : 1.160816 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.863800 s ] [ CPU TIME: 2074.251128 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 21100 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3956959024071693E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9785080220 0.000004 0.206E-01 + 2 -154.0413594304 0.000002 0.116E-02 + 3 -154.0420654197 0.000001 0.903E-04 + 4 -154.0421657691 0.000000 0.351E-05 + 5 -154.0421722164 0.000000 0.146E-06 + 6 -154.0421725274 0.000000 0.632E-08 + 7 -154.0421725395 0.000000 0.256E-09 + 8 -154.0421725400 0.000000 0.122E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.184792 GB ] [ VIRT MEM : 8.031845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.351657 s ] [ CPU TIME: 2108.800532 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.176445 GB ] [ VIRT MEM : 8.017349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.353193 s ] [ CPU TIME: 2108.910042 s ] <<<<< .. + +* Energy of state 1 -154.0421725399647 +* S^2 of state 1 0.1123357616147122E-10 +* Saved determinants 21100 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.171371 GB ] [ VIRT MEM : 8.011490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.882245 s ] [ CPU TIME: 2135.553257 s ] <<<<< .. + +* Number of generators 21085 + +.. >>>>> [ RES MEM : 1.171371 GB ] [ VIRT MEM : 8.011490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.882603 s ] [ CPU TIME: 2135.579030 s ] <<<<< .. + +* Number of selectors 21085 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0421725399647 + +.. >>>>> [ RES MEM : 1.172668 GB ] [ VIRT MEM : 8.012753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.895395 s ] [ CPU TIME: 2136.483908 s ] <<<<< .. + +* Number of generators 21085 + +.. >>>>> [ RES MEM : 1.172668 GB ] [ VIRT MEM : 8.012753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.895733 s ] [ CPU TIME: 2136.509264 s ] <<<<< .. + +* Number of selectors 21085 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21981 +* Number of fragmented tasks 448 +* Number of threads for PT2 72 +* Memory (Gb) 0.2320681212469936 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1826905915 0.369E-03 0.6075813309 0.0373087519 6.1087 + 12 -154.1838021664 0.349E-03 0.6146896266 0.0375134183 7.3945 + 20 -154.1836768121 0.282E-03 0.6147062017 0.0374715878 8.5156 + 26 -154.1835379732 0.297E-03 0.6138489628 0.0374523617 10.0551 +========== ================= =========== =============== =============== ================= + n_d = 21100 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.431194 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.151264 s ] [ CPU TIME: 2860.188470 s ] <<<<< .. + +* Number of generators 21085 + +.. >>>>> [ RES MEM : 1.431194 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.151590 s ] [ CPU TIME: 2860.212226 s ] <<<<< .. + +* Number of selectors 21085 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7445882118579931 + +Summary at N_det = 21100 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.04217254 +# PT2 -0.14136543 0.00029709 +# rPT2 -0.13626210 0.00028637 +# +# E+PT2 -154.18353797 0.00029709 +# E+rPT2 -154.17843464 0.00028637 +# ============ ============================= + + N_det = 21100 + N_states = 1 + N_sop = 4305 + + * State 1 + < S^2 > = 1.123357616147122E-011 + E = -154.042172539965 + Variance = 0.613848962826484 + PT norm = 0.193526126786563 + PT2 = -0.141365433201345 + rPT2 = -0.136262095893272 + E+PT2 = -154.183537973166 +/- 2.970916995221718E-004 + E+rPT2 = -154.178434635858 +/- 2.863665942417964E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.108157323843 + Vee = 148.619310963899 + Vecp = 0.000000000000000E+000 + T = 153.923204013028 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1911 -154.20049801 + -0.2454 -154.20156529 + -0.2957 -154.20041181 + -0.3365 -154.19928068 + -0.3691 -154.19860941 + -0.3928 -154.19843423 + -0.4091 -154.19869760 + =========== =================== + +* Number of unique alpha determinants 7161 +* Number of unique beta determinants 7161 + +.. >>>>> [ RES MEM : 1.434376 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.380110 s ] [ CPU TIME: 2876.439305 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 42201 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7724639028310776E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0421805657 0.000004 0.148E-01 + 2 -154.0888132241 0.000001 0.614E-03 + 3 -154.0893017575 0.000000 0.732E-04 + 4 -154.0893712391 0.000000 0.182E-05 + 5 -154.0893744492 0.000000 0.823E-07 + 6 -154.0893746115 0.000000 0.440E-08 + 7 -154.0893746196 0.000000 0.186E-09 + 8 -154.0893746200 0.000000 0.822E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.472427 GB ] [ VIRT MEM : 8.301514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.856238 s ] [ CPU TIME: 2982.449869 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.455635 GB ] [ VIRT MEM : 8.272697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.858875 s ] [ CPU TIME: 2982.639873 s ] <<<<< .. + +* Energy of state 1 -154.0893746199517 +* S^2 of state 1 0.8431191638935089E-11 +* Saved determinants 42201 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.438065 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.212754 s ] [ CPU TIME: 3021.266234 s ] <<<<< .. + +* Number of generators 42150 + +.. >>>>> [ RES MEM : 1.438065 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.213143 s ] [ CPU TIME: 3021.294542 s ] <<<<< .. + +* Number of selectors 42150 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0893746199517 + +.. >>>>> [ RES MEM : 1.438084 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.233263 s ] [ CPU TIME: 3022.718118 s ] <<<<< .. + +* Number of generators 42150 + +.. >>>>> [ RES MEM : 1.438084 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.233941 s ] [ CPU TIME: 3022.766442 s ] <<<<< .. + +* Number of selectors 42150 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 51101 +* Number of fragmented tasks 7292 +* Number of threads for PT2 72 +* Memory (Gb) 0.4606734905391932 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1893487159 0.242E-02 0.4850664419 0.0233297722 7.4520 + 8 -154.1878480983 0.932E-03 0.4744369474 0.0230718019 8.7579 + 12 -154.1884318997 0.668E-03 0.4776014170 0.0231858626 9.9934 + 15 -154.1880272088 0.537E-03 0.4746653686 0.0231306877 11.3968 + 19 -154.1881090493 0.476E-03 0.4756025684 0.0231365660 13.1340 + 23 -154.1881464393 0.397E-03 0.4760742210 0.0231312047 14.3631 + 27 -154.1880570557 0.364E-03 0.4754847923 0.0231172145 16.1173 + 28 -154.1882057682 0.344E-03 0.4762329844 0.0231522157 18.3550 + 33 -154.1881642917 0.301E-03 0.4757296952 0.0231510841 20.1000 + 40 -154.1882224342 0.277E-03 0.4759199989 0.0231648641 21.4140 + 42 -154.1882535097 0.275E-03 0.4762854578 0.0231645917 22.5280 + 43 -154.1882317850 0.269E-03 0.4760824248 0.0231619987 23.9065 + 50 -154.1883449418 0.250E-03 0.4766779237 0.0231829016 25.7155 + 58 -154.1882684064 0.204E-03 0.4760566601 0.0231768466 27.1961 + 63 -154.1882533440 0.200E-03 0.4761719016 0.0231680680 28.5275 + 68 -154.1881681516 0.188E-03 0.4753824143 0.0231621760 30.8120 + 80 -154.1882036018 0.159E-03 0.4757367317 0.0231636230 32.5753 +========== ================= =========== =============== =============== ================= + n_d = 42201 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.745045 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.009489 s ] [ CPU TIME: 5343.109059 s ] <<<<< .. + +* Number of generators 42150 + +.. >>>>> [ RES MEM : 1.745045 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.009869 s ] [ CPU TIME: 5343.136574 s ] <<<<< .. + +* Number of selectors 42150 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8215023587461370 + +Summary at N_det = 42201 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08937462 +# PT2 -0.09880536 0.00015119 +# rPT2 -0.09656871 0.00014777 +# +# E+PT2 -154.18817998 0.00015119 +# E+rPT2 -154.18594333 0.00014777 +# ============ ============================= + + N_det = 42201 + N_states = 1 + N_sop = 8496 + + * State 1 + < S^2 > = 8.431191638935089E-012 + E = -154.089374619952 + Variance = 0.475552606253518 + PT norm = 0.152188142140984 + PT2 = -9.880536108740515E-002 + rPT2 = -9.656871090459522E-002 + E+PT2 = -154.188179981039 +/- 1.511912718828478E-004 + E+rPT2 = -154.185943330856 +/- 1.477687654300159E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.168128790431 + Vee = 148.583717638743 + Vecp = 0.000000000000000E+000 + T = 153.971566724785 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1363 -154.20421098 + -0.1911 -154.20237677 + -0.2454 -154.20237460 + -0.2957 -154.20150524 + -0.3365 -154.20062419 + -0.3691 -154.20003217 + -0.3928 -154.19979154 + =========== =================== + +* Number of unique alpha determinants 14868 +* Number of unique beta determinants 14868 + +.. >>>>> [ RES MEM : 1.749504 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.542484 s ] [ CPU TIME: 5381.167562 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 84408 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1559891290962696 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0893749318 0.000000 0.626E-02 + 2 -154.1095262365 0.000001 0.182E-03 + 3 -154.1097960647 0.000000 0.970E-05 + 4 -154.1098159478 0.000000 0.986E-06 + 5 -154.1098177454 0.000000 0.840E-07 + 6 -154.1098178963 0.000000 0.626E-08 + 7 -154.1098179075 0.000000 0.457E-09 + 8 -154.1098179083 0.000000 0.312E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.820507 GB ] [ VIRT MEM : 8.604832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.341412 s ] [ CPU TIME: 5653.991211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.786545 GB ] [ VIRT MEM : 8.547695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.346346 s ] [ CPU TIME: 5654.347025 s ] <<<<< .. + +* Energy of state 1 -154.1098179083194 +* S^2 of state 1 0.2103781672749941E-10 +* Saved determinants 84408 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.753628 GB ] [ VIRT MEM : 8.509605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.475899 s ] [ CPU TIME: 5699.150973 s ] <<<<< .. + +* Number of generators 83849 + +.. >>>>> [ RES MEM : 1.753628 GB ] [ VIRT MEM : 8.509605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.476391 s ] [ CPU TIME: 5699.186210 s ] <<<<< .. + +* Number of selectors 83849 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.1098179083194 + +.. >>>>> [ RES MEM : 1.762386 GB ] [ VIRT MEM : 8.519653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.510742 s ] [ CPU TIME: 5701.653311 s ] <<<<< .. + +* Number of generators 83849 + +.. >>>>> [ RES MEM : 1.762386 GB ] [ VIRT MEM : 8.519653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.511206 s ] [ CPU TIME: 5701.687375 s ] <<<<< .. + +* Number of selectors 83849 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 104801 +* Number of fragmented tasks 8697 +* Number of threads for PT2 72 +* Memory (Gb) 0.9179265731200575 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1921469383 0.141E-02 0.4223849680 0.0177086581 7.3775 + 4 -154.1917667202 0.103E-02 0.4197331888 0.0176414830 8.7913 + 6 -154.1910659407 0.976E-03 0.4174402203 0.0174416332 10.9711 + 8 -154.1910134280 0.718E-03 0.4172359071 0.0174219026 12.5315 + 9 -154.1907034968 0.698E-03 0.4159849767 0.0173541482 14.5491 + 10 -154.1905013062 0.656E-03 0.4148073304 0.0173184381 15.9145 + 14 -154.1912176805 0.681E-03 0.4181464969 0.0174782926 17.3125 + 15 -154.1914632790 0.680E-03 0.4201171143 0.0175006522 18.7005 + 19 -154.1913813501 0.593E-03 0.4206328881 0.0174620984 20.6755 + 20 -154.1914520782 0.566E-03 0.4210172634 0.0174723924 21.7420 + 22 -154.1914322364 0.515E-03 0.4210922370 0.0174590941 22.7800 + 23 -154.1916701546 0.472E-03 0.4226245194 0.0174975385 26.0135 + 29 -154.1916038686 0.336E-03 0.4218077893 0.0174916312 27.6605 + 31 -154.1916426777 0.321E-03 0.4221305840 0.0174893521 28.7487 + 33 -154.1916362379 0.302E-03 0.4222365745 0.0174823256 29.8039 + 35 -154.1916077239 0.297E-03 0.4219570852 0.0174803528 31.2205 + 39 -154.1916081094 0.269E-03 0.4217963939 0.0174851751 33.0055 + 41 -154.1916171052 0.251E-03 0.4221288189 0.0174773053 34.9716 + 45 -154.1914853797 0.230E-03 0.4211725749 0.0174572169 36.4075 + 47 -154.1915876847 0.232E-03 0.4218286281 0.0174735245 37.4678 + 49 -154.1916167400 0.229E-03 0.4219193704 0.0174790537 38.6685 + 54 -154.1914919899 0.192E-03 0.4211886239 0.0174545824 40.2675 + 58 -154.1914336545 0.180E-03 0.4208683200 0.0174424849 41.9855 + 60 -154.1914178514 0.175E-03 0.4207819021 0.0174393947 43.1615 + 65 -154.1913633975 0.173E-03 0.4201713511 0.0174365863 44.5527 + 69 -154.1913662156 0.168E-03 0.4203806455 0.0174310108 45.5782 + 74 -154.1914520404 0.156E-03 0.4209313075 0.0174447733 46.8156 + 77 -154.1913996844 0.150E-03 0.4205099139 0.0174380676 49.5656 +========== ================= =========== =============== =============== ================= + n_d = 84408 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.602722 GB ] [ VIRT MEM : 9.275448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.757296 s ] [ CPU TIME: 9266.858383 s ] <<<<< .. + +* Number of generators 83849 + +.. >>>>> [ RES MEM : 2.602722 GB ] [ VIRT MEM : 9.275448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.757801 s ] [ CPU TIME: 9266.895296 s ] <<<<< .. + +* Number of selectors 83849 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8530402793042012 + +Summary at N_det = 84408 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10981791 +# PT2 -0.08148426 0.00014578 +# rPT2 -0.08008891 0.00014328 +# +# E+PT2 -154.19130217 0.00014578 +# E+rPT2 -154.18990681 0.00014328 +# ============ ============================= + + N_det = 84408 + N_states = 1 + N_sop = 15294 + + * State 1 + < S^2 > = 2.103781672749941E-011 + E = -154.109817908319 + Variance = 0.419839573952049 + PT norm = 0.131994527624731 + PT2 = -8.148425889065136E-002 + rPT2 = -8.008890550376346E-002 + E+PT2 = -154.191302167210 +/- 1.457805290472492E-004 + E+rPT2 = -154.189906813823 +/- 1.432841529653195E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.177851783000 + Vee = 148.554616666162 + Vecp = 0.000000000000000E+000 + T = 153.989947401567 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0966 -154.20916863 + -0.1363 -154.20577463 + -0.1911 -154.20379094 + -0.2454 -154.20340612 + -0.2957 -154.20257838 + -0.3365 -154.20178661 + -0.3691 -154.20123246 + =========== =================== + +* Number of unique beta determinants 28503 +* Number of unique alpha determinants 28503 + +.. >>>>> [ RES MEM : 2.598846 GB ] [ VIRT MEM : 9.266869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.816020 s ] [ CPU TIME: 9342.594391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 168881 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3082974106073380 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1098180687 0.000000 0.197E-02 + 2 -154.1161862393 0.000000 0.262E-03 + 3 -154.1164118242 0.000000 0.497E-04 + 4 -154.1164802592 0.000000 0.124E-04 + 5 -154.1164986689 0.000000 0.480E-06 + 6 -154.1164998822 0.000000 0.410E-07 + 7 -154.1164999668 0.000000 0.285E-08 + 8 -154.1164999726 0.000000 0.179E-09 + 9 -154.1164999730 0.000000 0.977E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.791149 GB ] [ VIRT MEM : 9.479359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.632101 s ] [ CPU TIME: 9971.495604 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.715740 GB ] [ VIRT MEM : 9.365582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.641921 s ] [ CPU TIME: 9972.192912 s ] <<<<< .. + +* Energy of state 1 -154.1164999730240 +* S^2 of state 1 0.7162250943268044E-11 +* Saved determinants 168881 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.561695 GB ] [ VIRT MEM : 9.207203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.768961 s ] [ CPU TIME: 10030.974717 s ] <<<<< .. + +* Number of generators 166630 + +.. >>>>> [ RES MEM : 2.561695 GB ] [ VIRT MEM : 9.207203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.769616 s ] [ CPU TIME: 10031.021809 s ] <<<<< .. + +* Number of selectors 166630 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -154.1164999730240 + +.. >>>>> [ RES MEM : 2.572403 GB ] [ VIRT MEM : 9.219723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.850992 s ] [ CPU TIME: 10036.784398 s ] <<<<< .. + +* Number of generators 166630 + +.. >>>>> [ RES MEM : 2.572403 GB ] [ VIRT MEM : 9.219723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.851682 s ] [ CPU TIME: 10036.833735 s ] <<<<< .. + +* Number of selectors 166630 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 201835 +* Number of fragmented tasks 9174 +* Number of threads for PT2 72 +* Memory (Gb) 1.833053425326943 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1954044829 0.848E-03 0.4250568043 0.0159808456 15.7104 + 7 -154.1937741901 0.936E-03 0.4080142614 0.0159615114 18.4232 + 8 -154.1934836464 0.896E-03 0.4062450012 0.0159026976 20.1904 + 9 -154.1931831326 0.829E-03 0.4046680302 0.0158504920 22.2077 + 11 -154.1930431800 0.673E-03 0.4041521734 0.0158286495 24.4725 + 14 -154.1930325490 0.488E-03 0.4034234157 0.0158408896 26.0165 + 15 -154.1929787571 0.457E-03 0.4022127975 0.0158606358 27.6924 + 18 -154.1930408834 0.378E-03 0.4028222722 0.0158638376 29.1334 + 20 -154.1931211024 0.362E-03 0.4030087365 0.0158854706 31.5264 + 21 -154.1930866515 0.342E-03 0.4029651656 0.0158712206 32.8597 + 24 -154.1929318090 0.317E-03 0.4021331905 0.0158396268 35.0114 + 27 -154.1928690626 0.303E-03 0.4019511815 0.0158180578 36.3364 + 28 -154.1928746454 0.292E-03 0.4020342919 0.0158172017 37.4464 + 29 -154.1929553656 0.294E-03 0.4024181998 0.0158345503 39.6734 + 31 -154.1930529852 0.276E-03 0.4027025285 0.0158651718 40.8671 + 32 -154.1931478637 0.284E-03 0.4032762636 0.0158839156 42.5440 + 34 -154.1932609063 0.277E-03 0.4042061560 0.0158960679 44.1484 + 35 -154.1932254888 0.271E-03 0.4037488075 0.0158977322 45.8804 + 39 -154.1932763495 0.258E-03 0.4040990959 0.0159025171 46.9605 + 40 -154.1932860238 0.252E-03 0.4042319823 0.0159006973 48.3794 + 41 -154.1932172363 0.255E-03 0.4038265599 0.0158880497 49.6314 + 43 -154.1932527654 0.237E-03 0.4043169899 0.0158857534 51.9484 + 46 -154.1931012300 0.237E-03 0.4033584559 0.0158599053 53.1434 + 48 -154.1931140206 0.237E-03 0.4034804043 0.0158598898 55.3544 + 51 -154.1931197384 0.223E-03 0.4033827124 0.0158651305 56.8876 + 54 -154.1931135306 0.216E-03 0.4038083743 0.0158489250 58.5209 + 60 -154.1930992939 0.208E-03 0.4038847940 0.0158421572 59.8692 + 61 -154.1930629884 0.208E-03 0.4035714793 0.0158382106 61.2026 + 65 -154.1930909627 0.190E-03 0.4037560922 0.0158424280 62.7045 + 68 -154.1931027858 0.183E-03 0.4037632526 0.0158471359 63.7874 + 71 -154.1930660144 0.176E-03 0.4036018331 0.0158383413 64.9984 + 75 -154.1930807247 0.169E-03 0.4036739114 0.0158433234 66.0213 + 77 -154.1930884225 0.165E-03 0.4037823558 0.0158425291 67.2603 + 80 -154.1930454192 0.162E-03 0.4034498598 0.0158374683 68.8534 + 84 -154.1930970237 0.160E-03 0.4036972079 0.0158492269 71.0874 + 87 -154.1931170539 0.161E-03 0.4038257360 0.0158518267 72.4274 + 89 -154.1931817988 0.164E-03 0.4042446876 0.0158628448 73.7627 + 93 -154.1931940921 0.162E-03 0.4043957344 0.0158628323 75.4844 + 96 -154.1932044329 0.156E-03 0.4044253780 0.0158653599 77.5154 + 105 -154.1932026351 0.144E-03 0.4043965148 0.0158648522 79.0724 + 110 -154.1932509621 0.139E-03 0.4048519763 0.0158679463 81.8233 + 118 -154.1932442886 0.129E-03 0.4048412177 0.0158665649 83.2626 + 122 -154.1932421594 0.125E-03 0.4049674118 0.0158622991 84.8432 +========== ================= =========== =============== =============== ================= + n_d = 168881 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.013355 GB ] [ VIRT MEM : 9.440834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.304991 s ] [ CPU TIME: 16106.635377 s ] <<<<< .. + +* Number of generators 166630 + +.. >>>>> [ RES MEM : 3.013355 GB ] [ VIRT MEM : 9.440834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.305678 s ] [ CPU TIME: 16106.684486 s ] <<<<< .. + +* Number of selectors 166630 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8619216534877436 + +Summary at N_det = 168881 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11649997 +# PT2 -0.07674219 0.00012510 +# rPT2 -0.07554389 0.00012315 +# +# E+PT2 -154.19324216 0.00012510 +# E+rPT2 -154.19204386 0.00012315 +# ============ ============================= + + N_det = 168881 + N_states = 1 + N_sop = 24389 + + * State 1 + < S^2 > = 7.162250943268044E-012 + E = -154.116499973024 + Variance = 0.404967411776069 + PT norm = 0.125945619764891 + PT2 = -7.674218639672276E-002 + rPT2 = -7.554388666834512E-002 + E+PT2 = -154.193242159421 +/- 1.251001322343222E-004 + E+rPT2 = -154.192043859692 +/- 1.231467417783683E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.177413810463 + Vee = 148.539554389041 + Vecp = 0.000000000000000E+000 + T = 153.997889641446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -154.22756423 + -0.0966 -154.21257271 + -0.1363 -154.20750898 + -0.1911 -154.20515034 + -0.2454 -154.20450341 + -0.2957 -154.20364108 + -0.3365 -154.20286864 + =========== =================== + +* Number of unique beta determinants 50486 +* Number of unique alpha determinants 50486 + +.. >>>>> [ RES MEM : 2.921719 GB ] [ VIRT MEM : 9.349205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.554974 s ] [ CPU TIME: 16267.593000 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 337825 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5972927026450634 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1164999823 0.000000 0.123E-02 + 2 -154.1208545646 0.000000 0.241E-03 + 3 -154.1210494192 0.000000 0.576E-04 + 4 -154.1211458978 0.000000 0.182E-04 + 5 -154.1211816019 0.000000 0.148E-05 + 6 -154.1211860209 0.000000 0.244E-06 + 7 -154.1211864618 0.000000 0.207E-07 + 8 -154.1211865030 0.000000 0.150E-08 + 9 -154.1211865062 0.000000 0.111E-09 + 10 -154.1211865065 0.000000 0.842E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.055241 GB ] [ VIRT MEM : 9.541580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.822476 s ] [ CPU TIME: 17675.321142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.738262 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.862507 s ] [ CPU TIME: 17678.197895 s ] <<<<< .. + +* Energy of state 1 -154.1211865064734 +* S^2 of state 1 0.2830806148317582E-11 +* Saved determinants 337825 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.743805 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.939198 s ] [ CPU TIME: 17763.417748 s ] <<<<< .. + +* Number of generators 331715 + +.. >>>>> [ RES MEM : 2.743805 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.940284 s ] [ CPU TIME: 17763.495402 s ] <<<<< .. + +* Number of selectors 331715 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* PT2 Energy denominator -154.1211865064734 + +.. >>>>> [ RES MEM : 2.783909 GB ] [ VIRT MEM : 9.203796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.118320 s ] [ CPU TIME: 17776.103804 s ] <<<<< .. + +* Number of generators 331715 + +.. >>>>> [ RES MEM : 2.783909 GB ] [ VIRT MEM : 9.203796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.119384 s ] [ CPU TIME: 17776.179281 s ] <<<<< .. + +* Number of selectors 331715 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 +* Number of tasks 387470 +* Number of fragmented tasks 9596 +* Number of threads for PT2 72 +* Memory (Gb) 3.663309380598366 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1945702608 0.311E-02 0.3970490533 0.0148184648 21.7491 + 4 -154.1949947735 0.205E-02 0.4015012199 0.0148229118 24.7044 + 6 -154.1952737451 0.125E-02 0.4021094947 0.0148960782 27.3902 + 7 -154.1950175611 0.108E-02 0.3996451883 0.0148663780 33.8837 + 10 -154.1944488423 0.825E-03 0.3939485244 0.0148344121 35.3715 + 12 -154.1943309318 0.640E-03 0.3925230511 0.0148336606 38.9122 + 14 -154.1943357920 0.592E-03 0.3921626698 0.0148495304 40.3408 + 15 -154.1943173622 0.551E-03 0.3920005024 0.0148455052 44.1232 + 17 -154.1940827848 0.515E-03 0.3902189953 0.0148188738 48.1252 + 19 -154.1941003056 0.493E-03 0.3900502364 0.0148310001 49.9072 + 21 -154.1943522668 0.484E-03 0.3914153121 0.0148759872 51.1818 + 23 -154.1942303028 0.455E-03 0.3907873591 0.0148481899 53.5882 + 24 -154.1942105791 0.449E-03 0.3906079619 0.0148463878 57.8699 + 27 -154.1944340961 0.417E-03 0.3919527986 0.0148893546 60.0102 + 29 -154.1943990518 0.396E-03 0.3918064062 0.0148812354 61.1552 + 30 -154.1944617831 0.397E-03 0.3920463736 0.0148985888 62.4982 + 32 -154.1944910050 0.373E-03 0.3923003993 0.0149008529 65.2892 + 34 -154.1944790972 0.340E-03 0.3920678920 0.0149019434 68.7242 + 37 -154.1945011314 0.323E-03 0.3919417174 0.0149162729 71.4172 + 41 -154.1944713903 0.299E-03 0.3915795708 0.0149160148 73.8973 + 42 -154.1944547436 0.292E-03 0.3915682604 0.0149097388 75.9305 + 43 -154.1944617583 0.285E-03 0.3916211532 0.0149094305 77.9422 + 48 -154.1943850790 0.257E-03 0.3911342501 0.0148951245 79.9882 + 49 -154.1944045777 0.245E-03 0.3913611630 0.0148966302 83.3652 + 53 -154.1943505329 0.224E-03 0.3910232112 0.0148883574 85.8018 + 58 -154.1943747686 0.217E-03 0.3911772293 0.0148902655 87.3822 + 60 -154.1944094255 0.213E-03 0.3912257777 0.0149009841 89.3421 + 62 -154.1944727647 0.201E-03 0.3916865389 0.0149079800 91.4913 + 69 -154.1944611141 0.188E-03 0.3917848170 0.0149001687 95.1742 + 76 -154.1944361624 0.167E-03 0.3915626886 0.0148961266 96.4742 + 77 -154.1944159809 0.166E-03 0.3914270527 0.0148931324 100.0823 + 80 -154.1944992080 0.176E-03 0.3918061810 0.0149110894 103.9399 + 86 -154.1945806931 0.172E-03 0.3924066563 0.0149223117 106.6733 + 87 -154.1945675039 0.170E-03 0.3922809934 0.0149216923 107.7486 + 92 -154.1945887009 0.172E-03 0.3923740499 0.0149256619 108.7552 + 93 -154.1945613538 0.172E-03 0.3922125712 0.0149208285 110.0492 + 98 -154.1945633846 0.170E-03 0.3923413209 0.0149175966 112.3782 + 100 -154.1945336826 0.169E-03 0.3921549855 0.0149125481 113.4523 + 103 -154.1946009830 0.158E-03 0.3925221919 0.0149250346 114.5144 + 105 -154.1945779233 0.156E-03 0.3923784108 0.0149211293 117.3883 + 113 -154.1945071184 0.149E-03 0.3919808674 0.0149075434 118.7682 + 114 -154.1945024015 0.148E-03 0.3919609609 0.0149066025 119.9082 + 120 -154.1945278696 0.136E-03 0.3921994391 0.0149094568 122.0633 + 121 -154.1945270101 0.135E-03 0.3921750914 0.0149097122 123.3322 + 124 -154.1945223297 0.132E-03 0.3921305786 0.0149094178 127.3153 + 131 -154.1944532154 0.125E-03 0.3916873066 0.0148981447 128.8876 + 136 -154.1944190099 0.121E-03 0.3914957713 0.0148907517 130.2587 + 137 -154.1944347669 0.121E-03 0.3916099978 0.0148927577 131.6266 + 141 -154.1944984484 0.118E-03 0.3919848477 0.0149038000 133.3891 + 146 -154.1945176425 0.116E-03 0.3920959854 0.0149071287 136.8764 +========== ================= =========== =============== =============== ================= + n_d = 337825 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.025059 GB ] [ VIRT MEM : 9.399529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.181894 s ] [ CPU TIME: 27581.732126 s ] <<<<< .. + +* Number of generators 331715 + +.. >>>>> [ RES MEM : 3.025059 GB ] [ VIRT MEM : 9.399529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.182959 s ] [ CPU TIME: 27581.809121 s ] <<<<< .. + +* Number of selectors 331715 +* Number of comb teeth 100 +* pt2_n_tasks_max 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8682710925278032 + +Summary at N_det = 337825 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12118651 +# PT2 -0.07333114 0.00011556 +# rPT2 -0.07225404 0.00011386 +# +# E+PT2 -154.19451764 0.00011556 +# E+rPT2 -154.19344054 0.00011386 +# ============ ============================= + + N_det = 337825 + N_states = 1 + N_sop = 37708 + + * State 1 + < S^2 > = 2.830806148317582E-012 + E = -154.121186506473 + Variance = 0.392095985369057 + PT norm = 0.122094752802661 + PT2 = -7.333113599372953E-002 + rPT2 = -7.225403578592414E-002 + E+PT2 = -154.194517642467 +/- 1.155613069724218E-004 + E+rPT2 = -154.193440542259 +/- 1.138639228249172E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.183156989606 + Vee = 148.531235259933 + Vecp = 0.000000000000000E+000 + T = 154.007265416248 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0755 -154.22411547 + -0.0801 -154.22614747 + -0.0966 -154.21458409 + -0.1363 -154.20879788 + -0.1911 -154.20619971 + -0.2454 -154.20539163 + -0.2957 -154.20450417 + =========== =================== + +* Number of unique beta determinants 91154 +* Number of unique alpha determinants 91154 + +.. >>>>> [ RES MEM : 3.005184 GB ] [ VIRT MEM : 9.351257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.902339 s ] [ CPU TIME: 27986.160564 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 675654 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.165462236851454 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1211865648 0.000000 0.112E-02 + 2 -154.1253536463 0.000000 0.196E-03 + 3 -154.1255081114 0.000000 0.453E-04 + 4 -154.1255975953 0.000000 0.194E-04 + 5 -154.1256423937 0.000000 0.250E-05 + 6 -154.1256503735 0.000000 0.522E-06 + 7 -154.1256513804 0.000000 0.643E-07 + 8 -154.1256515087 0.000000 0.649E-08 + 9 -154.1256515236 0.000000 0.569E-09 + 10 -154.1256515250 0.000000 0.446E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.573620 GB ] [ VIRT MEM : 10.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 455.332081 s ] [ CPU TIME: 31582.090804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.939392 GB ] [ VIRT MEM : 9.285809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 455.414343 s ] [ CPU TIME: 31587.997468 s ] <<<<< .. + +* Energy of state 1 -154.1256515249871 +* S^2 of state 1 0.2480724790497156E-10 +* Saved determinants 675654 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.927555 GB ] [ VIRT MEM : 9.270168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.391957 s ] [ CPU TIME: 31721.477026 s ] <<<<< .. + +* Number of generators 661806 + +.. >>>>> [ RES MEM : 2.927555 GB ] [ VIRT MEM : 9.270168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.393742 s ] [ CPU TIME: 31721.602066 s ] <<<<< .. + +* Number of selectors 661806 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 +* PT2 Energy denominator -154.1256515249871 + +.. >>>>> [ RES MEM : 3.002285 GB ] [ VIRT MEM : 9.345043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.758657 s ] [ CPU TIME: 31747.505991 s ] <<<<< .. + +* Number of generators 661806 + +.. >>>>> [ RES MEM : 3.002285 GB ] [ VIRT MEM : 9.345043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.760424 s ] [ CPU TIME: 31747.632780 s ] <<<<< .. + +* Number of selectors 661806 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 +* Number of tasks 768594 +* Number of fragmented tasks 10114 +* Number of threads for PT2 72 +* Memory (Gb) 7.323144978359341 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1958974428 0.184E-02 0.3823486870 0.0139934645 48.0709 + 5 -154.1952192757 0.108E-02 0.3759277307 0.0139748190 54.7250 + 6 -154.1952738914 0.873E-03 0.3767597608 0.0139552600 57.3902 + 7 -154.1957977564 0.913E-03 0.3797843716 0.0140418940 66.8609 + 9 -154.1955751385 0.699E-03 0.3782915562 0.0140042142 68.3859 + 11 -154.1960684014 0.823E-03 0.3804201559 0.0141161647 72.7370 + 12 -154.1962026142 0.762E-03 0.3816548874 0.0141259353 77.6227 + 14 -154.1963250480 0.620E-03 0.3828829099 0.0141287703 81.0097 + 15 -154.1962683652 0.579E-03 0.3826331249 0.0141135428 84.2674 + 17 -154.1963357626 0.511E-03 0.3829117811 0.0141251668 86.0795 + 18 -154.1962868812 0.509E-03 0.3822301946 0.0141339696 89.1729 + 19 -154.1960214288 0.551E-03 0.3805936045 0.0140892035 105.9019 + 28 -154.1960042189 0.395E-03 0.3808040953 0.0140782375 110.2029 + 29 -154.1959250572 0.366E-03 0.3806463468 0.0140544658 117.1269 + 31 -154.1959483933 0.344E-03 0.3812200846 0.0140452775 119.2489 + 32 -154.1958816122 0.340E-03 0.3806805461 0.0140374441 122.5599 + 33 -154.1958198373 0.336E-03 0.3804052955 0.0140244546 124.1570 + 34 -154.1958167280 0.326E-03 0.3803243191 0.0140272533 127.3689 + 35 -154.1958330792 0.317E-03 0.3804405061 0.0140299227 129.9660 + 37 -154.1958675591 0.299E-03 0.3806635981 0.0140393860 134.0030 + 38 -154.1958812622 0.292E-03 0.3806486940 0.0140430321 135.9390 + 42 -154.1959653436 0.287E-03 0.3813396616 0.0140518782 142.7010 + 43 -154.1959801819 0.280E-03 0.3814112871 0.0140551331 144.9456 + 44 -154.1960304452 0.278E-03 0.3817035999 0.0140638683 147.8609 + 45 -154.1959919307 0.270E-03 0.3814343118 0.0140574040 150.5821 + 49 -154.1961182652 0.255E-03 0.3823153355 0.0140786182 153.1584 + 50 -154.1961083103 0.250E-03 0.3821407725 0.0140802511 156.1479 + 55 -154.1961670120 0.231E-03 0.3822049210 0.0140994559 158.1900 + 56 -154.1961608649 0.227E-03 0.3822054454 0.0140970263 160.7373 + 60 -154.1962241139 0.215E-03 0.3826470781 0.0141061144 165.0220 + 61 -154.1962335254 0.212E-03 0.3826553468 0.0141089472 167.0649 + 63 -154.1962232130 0.206E-03 0.3824885767 0.0141106031 171.0569 + 67 -154.1962129199 0.198E-03 0.3824115307 0.0141088758 173.2599 + 68 -154.1962494606 0.199E-03 0.3826597185 0.0141152651 177.4003 + 75 -154.1962260721 0.191E-03 0.3824961251 0.0141144293 180.7093 + 80 -154.1962764089 0.175E-03 0.3828362853 0.0141226895 187.1879 + 82 -154.1963359331 0.177E-03 0.3832140554 0.0141325186 189.8270 + 86 -154.1963545386 0.171E-03 0.3832374406 0.0141378313 191.2509 + 87 -154.1963755016 0.170E-03 0.3833636120 0.0141414211 195.0281 + 91 -154.1964532416 0.170E-03 0.3841346236 0.0141458695 197.4678 + 95 -154.1963851114 0.173E-03 0.3837563511 0.0141325930 200.4356 + 97 -154.1963415252 0.168E-03 0.3833866820 0.0141289134 203.5539 + 98 -154.1963455388 0.166E-03 0.3833323154 0.0141318843 206.4789 + 100 -154.1963332725 0.171E-03 0.3831568099 0.0141325679 207.4969 + 102 -154.1963555466 0.170E-03 0.3832801164 0.0141371400 208.5050 + 103 -154.1963716497 0.170E-03 0.3834260145 0.0141381466 212.6510 + 105 -154.1964057416 0.168E-03 0.3836973195 0.0141422366 214.7120 + 107 -154.1964137441 0.175E-03 0.3837093206 0.0141443620 221.9479 + 118 -154.1964252123 0.171E-03 0.3838593884 0.0141439060 223.9629 + 120 -154.1963957045 0.173E-03 0.3836171876 0.0141406293 226.5329 + 125 -154.1964460356 0.168E-03 0.3839873223 0.0141460947 227.6100 + 127 -154.1964012566 0.169E-03 0.3836630909 0.0141397677 229.0072 + 128 -154.1964028204 0.168E-03 0.3836415922 0.0141408488 231.2501 + 131 -154.1963557666 0.167E-03 0.3832013090 0.0141372895 237.9200 + 136 -154.1963242986 0.167E-03 0.3829815477 0.0141330417 241.6939 + 139 -154.1963589053 0.167E-03 0.3831720066 0.0141398471 245.0257 + 147 -154.1963165985 0.163E-03 0.3828667733 0.0141338312 246.7219 + 148 -154.1963206448 0.162E-03 0.3829129991 0.0141339924 248.2510 + 149 -154.1963114265 0.161E-03 0.3828675553 0.0141320566 252.5118 + 152 -154.1963196490 0.159E-03 0.3829635146 0.0141321785 254.2843 + 160 -154.1963222503 0.152E-03 0.3829941876 0.0141315048 259.3039 + 165 -154.1963302443 0.146E-03 0.3830258635 0.0141334128 260.6639 + 169 -154.1963375034 0.144E-03 0.3830925141 0.0141338566 264.7399 + 170 -154.1963461464 0.144E-03 0.3831721881 0.0141346330 268.8969 + 174 -154.1962977575 0.135E-03 0.3827848770 0.0141286604 271.1239 + 175 -154.1962960940 0.134E-03 0.3827751060 0.0141282058 273.6929 + 176 -154.1962960358 0.133E-03 0.3827487651 0.0141290068 275.5279 + 188 -154.1962229858 0.126E-03 0.3821618037 0.0141210658 279.9229 + 194 -154.1962248581 0.124E-03 0.3822170493 0.0141201922 281.0799 + 195 -154.1962606301 0.122E-03 0.3825071798 0.0141240342 288.5629 + 201 -154.1962756448 0.121E-03 0.3826050724 0.0141261467 291.8110 + 215 -154.1962260081 0.112E-03 0.3823554234 0.0141157441 293.4076 + 220 -154.1962238087 0.110E-03 0.3823217668 0.0141156639 295.8459 + 221 -154.1962235808 0.109E-03 0.3823338915 0.0141152335 304.3534 +========== ================= =========== =============== =============== ================= + n_d = 675654 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.351067 GB ] [ VIRT MEM : 9.688789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 770.578452 s ] [ CPU TIME: 53411.701179 s ] <<<<< .. + +* Number of generators 661806 + +.. >>>>> [ RES MEM : 3.351067 GB ] [ VIRT MEM : 9.688789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 770.580234 s ] [ CPU TIME: 53411.829023 s ] <<<<< .. + +* Number of selectors 661806 +* Number of comb teeth 100 +* pt2_n_tasks_max 67 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8735499817445039 + +Summary at N_det = 675654 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12565152 +# PT2 -0.07056781 0.00010626 +# rPT2 -0.06958573 0.00010478 +# +# E+PT2 -154.19621934 0.00010626 +# E+rPT2 -154.19523726 0.00010478 +# ============ ============================= + + N_det = 675654 + N_states = 1 + N_sop = 58910 + + * State 1 + < S^2 > = 2.480724790497156E-011 + E = -154.125651524987 + Variance = 0.382333947416412 + PT norm = 0.118799299843169 + PT2 = -7.056781262603801E-002 + rPT2 = -6.958573017442263E-002 + E+PT2 = -154.196219337613 +/- 1.062602044040544E-004 + E+rPT2 = -154.195237255162 +/- 1.047813958911237E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.196614031988 + Vee = 148.527769097814 + Vecp = 0.000000000000000E+000 + T = 154.019723602235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0723 -154.24209305 + -0.0755 -154.23210202 + -0.0801 -154.22950860 + -0.0966 -154.21719921 + -0.1363 -154.21029116 + -0.1911 -154.20734134 + -0.2454 -154.20635590 + =========== =================== + +* Number of unique beta determinants 165827 +* Number of unique alpha determinants 165827 + +.. >>>>> [ RES MEM : 3.360661 GB ] [ VIRT MEM : 9.818027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 787.264068 s ] [ CPU TIME: 54580.334693 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1351318 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.282125726342201 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1256515541 0.000000 0.104E-02 + 2 -154.1297212071 0.000000 0.160E-03 + 3 -154.1298499272 0.000000 0.348E-04 + 4 -154.1299230667 0.000000 0.158E-04 + 5 -154.1299644356 0.000000 0.292E-05 + 6 -154.1299744472 0.000000 0.799E-06 + 7 -154.1299762573 0.000000 0.172E-06 + 8 -154.1299765997 0.000000 0.238E-07 + 9 -154.1299766623 0.000000 0.297E-08 + 10 -154.1299766693 0.000000 0.262E-09 + 11 -154.1299766699 0.000000 0.239E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.417690 GB ] [ VIRT MEM : 11.042488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 966.790176 s ] [ CPU TIME: 66558.291045 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.088917 GB ] [ VIRT MEM : 9.531246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 966.944896 s ] [ CPU TIME: 66564.459515 s ] <<<<< .. + +* Energy of state 1 -154.1299766698973 +* S^2 of state 1 0.2025851211309390E-10 +* Saved determinants 1351318 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.004066 GB ] [ VIRT MEM : 9.447750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.607094 s ] [ CPU TIME: 66800.457021 s ] <<<<< .. + +* Number of generators 1321923 + +.. >>>>> [ RES MEM : 3.004066 GB ] [ VIRT MEM : 9.447750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.610301 s ] [ CPU TIME: 66800.684701 s ] <<<<< .. + +* Number of selectors 1321923 +* Number of comb teeth 100 +* pt2_n_tasks_max 133 +* PT2 Energy denominator -154.1299766698973 + +.. >>>>> [ RES MEM : 3.197147 GB ] [ VIRT MEM : 9.643726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.481672 s ] [ CPU TIME: 66860.740394 s ] <<<<< .. + +* Number of generators 1321923 + +.. >>>>> [ RES MEM : 3.197147 GB ] [ VIRT MEM : 9.643726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.484856 s ] [ CPU TIME: 66860.966421 s ] <<<<< .. + +* Number of selectors 1321923 +* Number of comb teeth 100 +* pt2_n_tasks_max 133 +* Number of tasks 1506911 +* Number of fragmented tasks 10764 +* Number of threads for PT2 72 +* Memory (Gb) 9.304832682795823 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1977817342 0.132E-02 0.3701501885 0.0134050634 100.5453 + 4 -154.1979299874 0.815E-03 0.3724737433 0.0134024587 111.6027 + 5 -154.1977352201 0.650E-03 0.3726997770 0.0133261694 123.8207 + 6 -154.1980500676 0.632E-03 0.3749647333 0.0133608339 130.3512 + 7 -154.1981394696 0.537E-03 0.3749927291 0.0133954248 150.1620 + 8 -154.1983962558 0.522E-03 0.3766551284 0.0134270909 153.4842 + 9 -154.1979097441 0.690E-03 0.3735399326 0.0133549806 161.7432 + 10 -154.1978280860 0.620E-03 0.3729991442 0.0133444889 162.8904 + 12 -154.1982063141 0.581E-03 0.3753559805 0.0134097478 182.0896 + 14 -154.1981195520 0.512E-03 0.3738655728 0.0134200446 186.6092 + 15 -154.1981040929 0.517E-03 0.3736509632 0.0134216745 200.6082 + 18 -154.1977006021 0.485E-03 0.3708733147 0.0133603865 208.0523 + 19 -154.1978437129 0.454E-03 0.3719649274 0.0133755579 211.1672 + 20 -154.1978259777 0.431E-03 0.3717766893 0.0133761651 224.2852 + 23 -154.1976524718 0.400E-03 0.3710465882 0.0133368587 230.1480 + 24 -154.1977834061 0.405E-03 0.3717874295 0.0133622308 240.5062 + 27 -154.1976777928 0.357E-03 0.3708775491 0.0133493410 250.2677 + 28 -154.1976824202 0.344E-03 0.3709317287 0.0133494806 259.7972 + 29 -154.1977218080 0.334E-03 0.3711713940 0.0133582417 277.8452 + 32 -154.1976415252 0.340E-03 0.3703207386 0.0133558176 280.7602 + 34 -154.1977108340 0.325E-03 0.3709507408 0.0133602476 291.7413 + 36 -154.1978482702 0.324E-03 0.3720327891 0.0133778493 298.8952 + 37 -154.1978754784 0.316E-03 0.3721521345 0.0133830522 302.2239 + 40 -154.1977085230 0.311E-03 0.3713117373 0.0133499197 312.4262 + 41 -154.1977846720 0.298E-03 0.3718705027 0.0133582891 322.5382 + 42 -154.1977247179 0.297E-03 0.3713734970 0.0133521441 335.0782 + 43 -154.1977319692 0.290E-03 0.3713761359 0.0133545529 336.3447 + 47 -154.1976250932 0.286E-03 0.3708151018 0.0133329905 350.2172 + 51 -154.1975992417 0.263E-03 0.3705831629 0.0133333211 357.0452 + 54 -154.1976037691 0.257E-03 0.3707349822 0.0133304434 359.2012 + 55 -154.1975758212 0.262E-03 0.3704592703 0.0133297442 368.0068 + 62 -154.1976181517 0.241E-03 0.3708431448 0.0133313083 373.0232 + 63 -154.1976032113 0.238E-03 0.3706689394 0.0133315420 382.5668 + 68 -154.1976050854 0.225E-03 0.3705821151 0.0133334160 396.8030 + 71 -154.1975589325 0.218E-03 0.3702356313 0.0133281179 410.0852 + 80 -154.1975723842 0.209E-03 0.3706392645 0.0133232788 416.0872 + 86 -154.1976425038 0.198E-03 0.3712358251 0.0133309077 433.4462 + 93 -154.1975617794 0.191E-03 0.3708084131 0.0133139929 439.7992 + 95 -154.1976019750 0.185E-03 0.3709681739 0.0133247187 446.1940 + 101 -154.1975897089 0.174E-03 0.3707976417 0.0133259895 447.2105 + 102 -154.1976003039 0.173E-03 0.3708376663 0.0133284923 454.4812 + 104 -154.1975627369 0.172E-03 0.3706363751 0.0133208722 464.0712 + 105 -154.1975837098 0.171E-03 0.3708035324 0.0133232657 472.6120 + 107 -154.1975932646 0.171E-03 0.3709350398 0.0133225445 482.2688 + 115 -154.1975490223 0.162E-03 0.3707255959 0.0133133535 499.4251 + 128 -154.1975228902 0.156E-03 0.3706134415 0.0133080728 504.8452 + 138 -154.1974974973 0.148E-03 0.3704814776 0.0133023902 511.6962 + 139 -154.1975201031 0.149E-03 0.3705809776 0.0133071371 526.9522 + 151 -154.1974627224 0.142E-03 0.3702348112 0.0132987637 534.2532 + 157 -154.1974541463 0.138E-03 0.3702233833 0.0132959588 549.5652 + 163 -154.1974352908 0.136E-03 0.3700433157 0.0132953834 564.3552 + 165 -154.1974408485 0.137E-03 0.3700232715 0.0132975350 570.4818 + 173 -154.1974077336 0.128E-03 0.3697119743 0.0132957345 572.0037 + 174 -154.1974243375 0.127E-03 0.3698199826 0.0132984505 576.6972 + 176 -154.1974215114 0.126E-03 0.3698379042 0.0132970076 579.7027 + 189 -154.1974548621 0.121E-03 0.3701120918 0.0133005015 581.1841 + 190 -154.1974637629 0.120E-03 0.3702256368 0.0133000869 585.1252 + 193 -154.1974553507 0.120E-03 0.3702334986 0.0132970780 594.6373 + 197 -154.1974425057 0.119E-03 0.3701184191 0.0132961098 597.3633 + 198 -154.1974494866 0.119E-03 0.3701619676 0.0132973938 600.2321 + 201 -154.1974321667 0.117E-03 0.3700457537 0.0132951094 606.1849 + 205 -154.1974315113 0.115E-03 0.3700269592 0.0132952531 614.6323 + 221 -154.1974004210 0.108E-03 0.3698865037 0.0132887826 617.3843 +========== ================= =========== =============== =============== ================= + n_d = 1351318 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.670662 GB ] [ VIRT MEM : 10.182289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1606.084779 s ] [ CPU TIME: 110650.204089 s ] <<<<< .. + +* Number of generators 1321923 + +.. >>>>> [ RES MEM : 3.670662 GB ] [ VIRT MEM : 10.182289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1606.087961 s ] [ CPU TIME: 110650.429984 s ] <<<<< .. + +* Number of selectors 1321923 +* Number of comb teeth 100 +* pt2_n_tasks_max 133 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8793794020546605 + +Summary at N_det = 1351318 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12997667 +# PT2 -0.06741501 0.00010408 +# rPT2 -0.06653103 0.00010271 +# +# E+PT2 -154.19739168 0.00010408 +# E+rPT2 -154.19650770 0.00010271 +# ============ ============================= + + N_det = 1351318 + N_states = 1 + N_sop = 90806 + + * State 1 + < S^2 > = 2.025851211309390E-011 + E = -154.129976669897 + Variance = 0.369876436161275 + PT norm = 0.115268073674583 + PT2 = -6.741500841268527E-002 + rPT2 = -6.653102867728967E-002 + E+PT2 = -154.197391678310 +/- 1.040762415470402E-004 + E+rPT2 = -154.196507698575 +/- 1.027115411542059E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.207311956818 + Vee = 148.522114630354 + Vecp = 0.000000000000000E+000 + T = 154.031750849615 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0696 -154.22417780 + -0.0723 -154.23208619 + -0.0755 -154.23048046 + -0.0801 -154.22936612 + -0.0966 -154.21896088 + -0.1363 -154.21152874 + -0.1911 -154.20831524 + =========== =================== + +* Number of unique beta determinants 307719 +* Number of unique alpha determinants 307719 + +.. >>>>> [ RES MEM : 3.160267 GB ] [ VIRT MEM : 9.963905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1655.952877 s ] [ CPU TIME: 114123.360760 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2702651 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.493439063429832 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1299766763 0.000000 0.905E-03 + 2 -154.1336004810 0.000000 0.104E-03 + 3 -154.1336861037 0.000000 0.185E-04 + 4 -154.1337246216 0.000000 0.740E-05 + 5 -154.1337446911 0.000000 0.222E-05 + 6 -154.1337514517 0.000000 0.769E-06 + 7 -154.1337537549 0.000000 0.162E-06 + 8 -154.1337541156 0.000000 0.283E-07 + 9 -154.1337541821 0.000000 0.440E-08 + 10 -154.1337541924 0.000000 0.553E-09 + 11 -154.1337541936 0.000000 0.502E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.470814 GB ] [ VIRT MEM : 13.631939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2203.438521 s ] [ CPU TIME: 150719.492786 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.813038 GB ] [ VIRT MEM : 10.610443 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2203.750058 s ] [ CPU TIME: 150726.443294 s ] <<<<< .. + +* Energy of state 1 -154.1337541936171 +* S^2 of state 1 0.1606213041361419E-10 +* Saved determinants 2702651 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.143017 GB ] [ VIRT MEM : 9.932163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2235.297977 s ] [ CPU TIME: 151157.119163 s ] <<<<< .. + +* Number of generators 2641201 + +.. >>>>> [ RES MEM : 3.143017 GB ] [ VIRT MEM : 9.932163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2235.304280 s ] [ CPU TIME: 151157.572296 s ] <<<<< .. + +* Number of selectors 2641201 +* Number of comb teeth 100 +* pt2_n_tasks_max 265 +* PT2 Energy denominator -154.1337541936171 + +.. >>>>> [ RES MEM : 3.609787 GB ] [ VIRT MEM : 10.402397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2237.046214 s ] [ CPU TIME: 151254.532354 s ] <<<<< .. + +* Number of generators 2641201 + +.. >>>>> [ RES MEM : 3.609787 GB ] [ VIRT MEM : 10.402397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2237.052464 s ] [ CPU TIME: 151254.981827 s ] <<<<< .. + +* Number of selectors 2641201 +* Number of comb teeth 100 +* pt2_n_tasks_max 265 +* Number of tasks 2968555 +* Number of fragmented tasks 11266 +* Number of threads for PT2 72 +* Memory (Gb) 9.446099099777639 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1977644651 0.837E-03 0.3553552848 0.0124384870 214.8329 + 4 -154.1987394194 0.115E-02 0.3622493797 0.0126081876 240.2369 + 5 -154.1985696469 0.887E-03 0.3600522024 0.0125958169 312.9980 + 6 -154.1985193222 0.716E-03 0.3606262850 0.0125597041 359.0299 + 7 -154.1982499917 0.686E-03 0.3586747633 0.0125204058 372.7259 + 8 -154.1984592995 0.629E-03 0.3592667363 0.0125717257 394.2169 + 9 -154.1983744788 0.577E-03 0.3586963669 0.0125504836 429.1489 + 10 -154.1983317030 0.524E-03 0.3585034214 0.0125423916 440.8418 + 13 -154.1978593099 0.479E-03 0.3559007752 0.0124493167 490.2091 + 15 -154.1981355222 0.447E-03 0.3585046203 0.0124739103 527.6036 + 19 -154.1981535254 0.345E-03 0.3586214585 0.0124766024 534.8669 + 20 -154.1980829215 0.335E-03 0.3579261736 0.0124702275 573.7529 + 22 -154.1981096567 0.292E-03 0.3579948664 0.0124814510 632.3999 + 28 -154.1982516209 0.261E-03 0.3588083422 0.0125096228 673.0701 + 29 -154.1981457004 0.273E-03 0.3580950293 0.0124928277 725.0060 + 31 -154.1981625144 0.256E-03 0.3581491209 0.0124969960 734.1239 + 33 -154.1981371819 0.237E-03 0.3580409850 0.0124943780 735.1579 + 34 -154.1980557407 0.244E-03 0.3575590173 0.0124792876 770.3649 + 36 -154.1980423695 0.247E-03 0.3578901860 0.0124657675 775.1669 + 38 -154.1980521237 0.237E-03 0.3581219669 0.0124596819 797.4329 + 41 -154.1978981215 0.240E-03 0.3570346826 0.0124359550 809.4479 + 42 -154.1978915077 0.243E-03 0.3570160878 0.0124335031 812.6399 + 43 -154.1978289221 0.246E-03 0.3564791811 0.0124272534 850.7362 + 44 -154.1978442297 0.241E-03 0.3565120187 0.0124311373 857.8219 + 46 -154.1978346451 0.231E-03 0.3565386388 0.0124268151 869.4979 + 47 -154.1978326244 0.226E-03 0.3565054000 0.0124278900 878.0569 + 50 -154.1979642424 0.229E-03 0.3572985512 0.0124512430 953.0649 + 60 -154.1978720471 0.219E-03 0.3567239998 0.0124358698 979.1459 + 67 -154.1977563953 0.209E-03 0.3559645047 0.0124165591 983.2001 + 68 -154.1976945244 0.198E-03 0.3555077946 0.0124088278 988.1459 + 69 -154.1976721782 0.196E-03 0.3553485598 0.0124057312 1027.6789 + 74 -154.1976022352 0.186E-03 0.3548051643 0.0123989365 1028.7669 + 77 -154.1976340125 0.181E-03 0.3550890460 0.0124022357 1032.8679 + 78 -154.1976306700 0.178E-03 0.3551150467 0.0124000386 1054.4739 + 83 -154.1976077073 0.177E-03 0.3548814600 0.0123997708 1059.6603 + 84 -154.1976383749 0.177E-03 0.3551642502 0.0124030263 1066.5079 + 86 -154.1976538759 0.174E-03 0.3552565019 0.0124047361 1081.7219 + 87 -154.1976868892 0.175E-03 0.3554312452 0.0124111566 1099.2809 + 91 -154.1976451713 0.170E-03 0.3552022816 0.0124023329 1135.5009 + 96 -154.1976526157 0.168E-03 0.3552517410 0.0124030604 1149.2218 + 103 -154.1977130469 0.159E-03 0.3556346421 0.0124133061 1172.0529 + 108 -154.1977298264 0.155E-03 0.3555827913 0.0124205389 1208.8107 + 110 -154.1977465743 0.153E-03 0.3555778053 0.0124261708 1213.2299 + 115 -154.1978183626 0.155E-03 0.3562878799 0.0124321384 1235.4713 + 126 -154.1978716663 0.150E-03 0.3564240630 0.0124483862 1238.7478 + 131 -154.1979068213 0.145E-03 0.3565430599 0.0124569919 1245.1719 + 134 -154.1979458905 0.143E-03 0.3567993614 0.0124631233 1253.7089 + 136 -154.1979150761 0.142E-03 0.3565900405 0.0124580344 1262.4420 + 137 -154.1979275005 0.142E-03 0.3566340020 0.0124611988 1267.4361 + 143 -154.1978968851 0.141E-03 0.3563982083 0.0124574725 1278.2581 + 145 -154.1979199606 0.141E-03 0.3565048270 0.0124623874 1299.5589 + 150 -154.1979431716 0.135E-03 0.3565977548 0.0124683601 1306.9272 + 153 -154.1978973114 0.135E-03 0.3562553101 0.0124621989 1325.5830 + 156 -154.1979027784 0.135E-03 0.3562074776 0.0124661526 1332.5640 + 158 -154.1979223375 0.132E-03 0.3563367239 0.0124693472 1335.2649 + 160 -154.1979163247 0.131E-03 0.3563311184 0.0124676128 1367.2009 + 168 -154.1979353400 0.127E-03 0.3564000066 0.0124735141 1380.2351 + 169 -154.1979257342 0.126E-03 0.3563208950 0.0124724220 1389.4121 + 174 -154.1979015591 0.125E-03 0.3561364327 0.0124699348 1390.5213 + 175 -154.1978967764 0.125E-03 0.3561241661 0.0124687024 1394.4839 + 177 -154.1979161270 0.124E-03 0.3562543533 0.0124716421 1396.7000 + 181 -154.1979099677 0.124E-03 0.3561533274 0.0124725946 1403.9715 + 182 -154.1979111131 0.123E-03 0.3561506194 0.0124729672 1429.2201 + 192 -154.1979319407 0.123E-03 0.3563328370 0.0124749707 1432.5264 + 193 -154.1979344934 0.122E-03 0.3563319121 0.0124758911 1434.9750 +========== ================= =========== =============== =============== ================= + n_d = 2702651 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.486942 GB ] [ VIRT MEM : 11.324841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3683.438425 s ] [ CPU TIME: 251910.793523 s ] <<<<< .. + +* Number of generators 2641201 + +.. >>>>> [ RES MEM : 4.486942 GB ] [ VIRT MEM : 11.324841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3683.444479 s ] [ CPU TIME: 251911.230083 s ] <<<<< .. + +* Number of selectors 2641201 +* Number of comb teeth 100 +* pt2_n_tasks_max 265 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8852074130805908 + +Summary at N_det = 2702651 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13375419 +# PT2 -0.06418030 0.00012207 +# rPT2 -0.06338946 0.00012057 +# +# E+PT2 -154.19793449 0.00012207 +# E+rPT2 -154.19714365 0.00012057 +# ============ ============================= + + N_det = 2702651 + N_states = 1 + N_sop = 139073 + + * State 1 + < S^2 > = 1.606213041361419E-011 + E = -154.133754193617 + Variance = 0.356331912089144 + PT norm = 0.111695528398864 + PT2 = -6.418029980839213E-002 + rPT2 = -6.338945981313850E-002 + E+PT2 = -154.197934493426 +/- 1.220704490362479E-004 + E+rPT2 = -154.197143653430 +/- 1.205662772946910E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.217332171632 + Vee = 148.517302774852 + Vecp = 0.000000000000000E+000 + T = 154.042805396211 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0665 -154.20997572 + -0.0696 -154.21672365 + -0.0723 -154.22370235 + -0.0755 -154.22545549 + -0.0801 -154.22639499 + -0.0966 -154.21935183 + -0.1363 -154.21228281 + =========== =================== + +* Number of unique beta determinants 573909 +* Number of unique alpha determinants 573909 + +.. >>>>> [ RES MEM : 4.514027 GB ] [ VIRT MEM : 11.793327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.306391 s ] [ CPU TIME: 263298.774103 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5405345 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.864127464592457 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1337541957 0.000000 0.663E-03 + 2 -154.1366095117 0.000000 0.472E-04 + 3 -154.1366457233 0.000000 0.517E-05 + 4 -154.1366551347 0.000000 0.112E-05 + 5 -154.1366590964 0.000000 0.487E-06 + 6 -154.1366606438 0.000000 0.215E-06 + 7 -154.1366611372 0.000000 0.422E-07 + 8 -154.1366612404 0.000000 0.838E-08 + 9 -154.1366612581 0.000000 0.105E-08 + 10 -154.1366612606 0.000000 0.151E-09 + 11 -154.1366612609 0.000000 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.381435 GB ] [ VIRT MEM : 18.391037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5606.264437 s ] [ CPU TIME: 384778.498766 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.904442 GB ] [ VIRT MEM : 12.188385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5606.815875 s ] [ CPU TIME: 384785.225338 s ] <<<<< .. + +* Energy of state 1 -154.1366612608940 +* S^2 of state 1 0.5987640019709607E-10 +* Saved determinants 5405345 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.915733 GB ] [ VIRT MEM : 12.193256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5670.953735 s ] [ CPU TIME: 385592.800547 s ] <<<<< .. + +* Number of generators 5271286 + +.. >>>>> [ RES MEM : 4.915733 GB ] [ VIRT MEM : 12.193256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5670.965466 s ] [ CPU TIME: 385593.631773 s ] <<<<< .. + +* Number of selectors 5271286 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1366612608940 + +.. >>>>> [ RES MEM : 5.770374 GB ] [ VIRT MEM : 13.049713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5674.502799 s ] [ CPU TIME: 385765.211768 s ] <<<<< .. + +* Number of generators 5271286 + +.. >>>>> [ RES MEM : 5.770374 GB ] [ VIRT MEM : 13.049713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5674.514019 s ] [ CPU TIME: 385765.222906 s ] <<<<< .. + +* Number of selectors 5271286 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5709295 +* Number of fragmented tasks 11498 +* Number of threads for PT2 72 +* Memory (Gb) 9.723072071447968 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1977246608 0.483E-03 0.3437308120 0.0117202258 485.0933 + 4 -154.1979996109 0.392E-03 0.3463153632 0.0117335162 529.6663 + 5 -154.1980280587 0.298E-03 0.3453667555 0.0117776872 659.3514 + 6 -154.1981396103 0.267E-03 0.3454813365 0.0118059908 716.7743 + 7 -154.1978711284 0.408E-03 0.3438212221 0.0117579159 755.5823 + 8 -154.1979257787 0.352E-03 0.3444942516 0.0117517308 802.8325 + 9 -154.1980156683 0.317E-03 0.3454739769 0.0117594495 863.5293 + 10 -154.1982264978 0.356E-03 0.3469742244 0.0117945059 883.0011 + 11 -154.1984358009 0.444E-03 0.3478411749 0.0118364854 895.9983 + 12 -154.1986013671 0.439E-03 0.3487456165 0.0118682279 957.1696 + 13 -154.1989084910 0.511E-03 0.3501403592 0.0119337831 1001.8883 + 14 -154.1990534934 0.500E-03 0.3510967861 0.0119561915 1029.0296 + 15 -154.1988305650 0.517E-03 0.3496168893 0.0119228061 1108.2940 + 18 -154.1988628440 0.491E-03 0.3499252605 0.0119303317 1174.6774 + 19 -154.1988667561 0.464E-03 0.3497100609 0.0119380236 1195.0979 + 20 -154.1987921183 0.446E-03 0.3490177046 0.0119310706 1221.8174 + 21 -154.1988771217 0.418E-03 0.3494838422 0.0119497899 1241.1099 + 22 -154.1987966892 0.407E-03 0.3491205632 0.0119338998 1273.6738 + 23 -154.1987558515 0.391E-03 0.3489453665 0.0119263574 1275.2724 + 24 -154.1987436750 0.374E-03 0.3488274714 0.0119258998 1325.8865 + 25 -154.1989234591 0.402E-03 0.3496290989 0.0119685732 1343.2054 + 27 -154.1990024815 0.387E-03 0.3497165882 0.0119957133 1374.6424 + 28 -154.1990321912 0.374E-03 0.3499420115 0.0119984916 1438.9703 + 29 -154.1989764886 0.364E-03 0.3497723303 0.0119863538 1526.2864 + 31 -154.1991460261 0.402E-03 0.3507006844 0.0120181409 1541.9734 + 32 -154.1990997653 0.392E-03 0.3504366634 0.0120092918 1585.5188 + 33 -154.1991082995 0.375E-03 0.3503907312 0.0120142453 1637.3133 + 34 -154.1991286167 0.365E-03 0.3504858368 0.0120181428 1675.9023 + 36 -154.1991118654 0.349E-03 0.3506619512 0.0120053244 1690.6500 + 39 -154.1989729424 0.336E-03 0.3500849370 0.0119767453 1720.6024 + 40 -154.1989744320 0.327E-03 0.3501203426 0.0119762173 1742.1651 + 41 -154.1990153835 0.315E-03 0.3505014220 0.0119776425 1768.6476 + 42 -154.1990806576 0.314E-03 0.3509853117 0.0119864197 1819.9583 + 43 -154.1990878556 0.307E-03 0.3512646719 0.0119821418 1849.0907 + 45 -154.1990681114 0.293E-03 0.3512994577 0.0119738379 1869.4773 + 47 -154.1990758311 0.283E-03 0.3513858840 0.0119739917 1912.4185 + 48 -154.1990555507 0.284E-03 0.3511203251 0.0119748645 1955.7892 + 51 -154.1990667945 0.277E-03 0.3512275065 0.0119766206 1978.8441 + 54 -154.1989816253 0.281E-03 0.3505145021 0.0119654327 2021.3583 + 56 -154.1989572593 0.272E-03 0.3503153338 0.0119627898 2026.8118 + 58 -154.1989430404 0.263E-03 0.3500685652 0.0119661395 2032.7314 + 60 -154.1988964306 0.262E-03 0.3498332155 0.0119550350 2094.3162 + 62 -154.1989003386 0.254E-03 0.3497822066 0.0119575951 2104.4984 + 63 -154.1988650657 0.252E-03 0.3495297938 0.0119530712 2121.2699 + 67 -154.1987965921 0.238E-03 0.3491621146 0.0119409054 2153.6829 + 68 -154.1987705608 0.236E-03 0.3490181216 0.0119361800 2203.3824 + 74 -154.1986596416 0.223E-03 0.3481472852 0.0119232989 2281.3922 + 77 -154.1987096022 0.220E-03 0.3483060881 0.0119363137 2301.0472 + 82 -154.1987594657 0.209E-03 0.3486337661 0.0119422549 2350.5335 + 85 -154.1987425036 0.203E-03 0.3486305913 0.0119369008 2385.3253 + 89 -154.1987577972 0.196E-03 0.3485448061 0.0119443766 2399.7353 + 91 -154.1987080750 0.195E-03 0.3481969473 0.0119371395 2418.8820 + 92 -154.1986799820 0.191E-03 0.3479818851 0.0119339314 2468.1747 + 97 -154.1986282751 0.185E-03 0.3476924515 0.0119252556 2472.4327 + 98 -154.1986264406 0.184E-03 0.3477102862 0.0119242882 2482.2761 + 103 -154.1986482374 0.178E-03 0.3477493822 0.0119301557 2558.5030 + 104 -154.1986874275 0.181E-03 0.3479365839 0.0119380430 2582.8606 + 110 -154.1986674139 0.172E-03 0.3476699922 0.0119375177 2596.6126 + 114 -154.1986699524 0.167E-03 0.3477006299 0.0119374769 2605.2678 + 120 -154.1986691291 0.160E-03 0.3476169189 0.0119395854 2610.9279 + 122 -154.1986777024 0.159E-03 0.3476197687 0.0119422603 2626.2858 + 123 -154.1986738659 0.158E-03 0.3475762002 0.0119421320 2659.2578 + 125 -154.1986915182 0.156E-03 0.3476738734 0.0119455948 2685.2175 + 127 -154.1987248647 0.156E-03 0.3479149850 0.0119502957 2702.4895 + 131 -154.1987285298 0.151E-03 0.3479906718 0.0119493856 2712.3655 + 134 -154.1987911246 0.151E-03 0.3484352444 0.0119573797 2720.9203 + 136 -154.1988105871 0.150E-03 0.3485606066 0.0119605093 2737.7131 + 137 -154.1987866877 0.151E-03 0.3484005955 0.0119566767 2743.1445 + 138 -154.1987852835 0.150E-03 0.3484015180 0.0119562402 2777.6423 + 141 -154.1987770056 0.148E-03 0.3483565434 0.0119542024 2782.6379 + 143 -154.1987756497 0.146E-03 0.3483029502 0.0119557684 2805.8327 + 147 -154.1988291148 0.145E-03 0.3487197450 0.0119612233 2821.0847 + 149 -154.1988609911 0.148E-03 0.3489249017 0.0119662432 2833.3220 + 151 -154.1988304621 0.149E-03 0.3487170207 0.0119615710 2851.1721 + 154 -154.1987795221 0.145E-03 0.3483349785 0.0119540345 2860.8471 + 155 -154.1987705206 0.144E-03 0.3482709058 0.0119526937 2893.5782 + 157 -154.1987982336 0.145E-03 0.3484170387 0.0119579023 2895.6784 + 158 -154.1988531213 0.143E-03 0.3488520709 0.0119643315 2899.5559 + 159 -154.1988579180 0.143E-03 0.3489259274 0.0119643273 2915.4584 + 160 -154.1988484493 0.142E-03 0.3488670831 0.0119626315 2917.8049 + 161 -154.1988444607 0.141E-03 0.3488192733 0.0119623073 2925.2853 + 163 -154.1988261553 0.140E-03 0.3487061177 0.0119588315 2936.7294 + 165 -154.1988396209 0.139E-03 0.3487646513 0.0119619260 2956.1129 + 168 -154.1988325129 0.137E-03 0.3487108808 0.0119613043 2972.4555 + 170 -154.1988304150 0.135E-03 0.3486433387 0.0119625882 2992.8010 + 172 -154.1988349200 0.134E-03 0.3486455403 0.0119642111 3010.9841 + 175 -154.1988343079 0.132E-03 0.3486934391 0.0119631622 3028.9514 + 176 -154.1988558928 0.133E-03 0.3488174672 0.0119670792 3030.7042 + 177 -154.1988494475 0.132E-03 0.3487766039 0.0119660352 3057.7833 + 186 -154.1988486159 0.131E-03 0.3488220075 0.0119644229 3074.7639 + 187 -154.1988264343 0.130E-03 0.3486711342 0.0119609069 3077.2416 + 188 -154.1988208694 0.129E-03 0.3486476597 0.0119596872 3080.7805 + 189 -154.1988207377 0.128E-03 0.3486354728 0.0119599373 3088.2673 + 190 -154.1988124320 0.128E-03 0.3485859576 0.0119585545 3105.6722 + 191 -154.1988053513 0.128E-03 0.3485308544 0.0119576322 3117.7949 + 195 -154.1988063213 0.125E-03 0.3485150285 0.0119581395 3147.0084 + 198 -154.1988206528 0.123E-03 0.3485838298 0.0119610809 3162.7045 + 199 -154.1988165102 0.123E-03 0.3485397575 0.0119608661 3179.2869 + 208 -154.1987681755 0.119E-03 0.3481916614 0.0119539829 3184.0376 + 210 -154.1987656719 0.118E-03 0.3481866639 0.0119532507 3190.5691 + 214 -154.1987760459 0.117E-03 0.3482798566 0.0119547152 3200.4753 + 216 -154.1987716590 0.117E-03 0.3482750236 0.0119535947 3202.7597 + 217 -154.1987682539 0.117E-03 0.3482837003 0.0119521267 3212.0961 +========== ================= =========== =============== =============== ================= + n_d = 5405345 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.291065 GB ] [ VIRT MEM : 12.848030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8906.939127 s ] [ CPU TIME: 610445.144468 s ] <<<<< .. + +* Number of generators 5271286 + +.. >>>>> [ RES MEM : 6.291065 GB ] [ VIRT MEM : 12.848030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8906.950669 s ] [ CPU TIME: 610445.155926 s ] <<<<< .. + +* Number of selectors 5271286 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8890372772722162 + +Summary at N_det = 5405345 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13666126 +# PT2 -0.06210699 0.00011656 +# rPT2 -0.06137345 0.00011519 +# +# E+PT2 -154.19876825 0.00011656 +# E+rPT2 -154.19803471 0.00011519 +# ============ ============================= + + N_det = 5405345 + N_states = 1 + N_sop = 222563 + + * State 1 + < S^2 > = 5.987640019709607E-011 + E = -154.136661260894 + Variance = 0.348283700292573 + PT norm = 0.109325782338971 + PT2 = -6.210699305417407E-002 + rPT2 = -6.137344980704443E-002 + E+PT2 = -154.198768253948 +/- 1.165624555216144E-004 + E+rPT2 = -154.198034710701 +/- 1.151857409535440E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.226002953722 + Vee = 148.514483550313 + Vecp = 0.000000000000000E+000 + T = 154.051388335563 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0634 -154.22516119 + -0.0665 -154.21558671 + -0.0696 -154.21781590 + -0.0723 -154.22246574 + -0.0755 -154.22411900 + -0.0801 -154.22524730 + -0.0966 -154.21976698 + =========== =================== + +* Number of unique beta determinants 983652 +* Number of unique alpha determinants 983652 + +.. >>>>> [ RES MEM : 7.079418 GB ] [ VIRT MEM : 15.094944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9535.646561 s ] [ CPU TIME: 654021.063902 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10810754 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.24324338510633 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1366612641 0.000000 0.822E-03 + 2 -154.1403481507 0.000000 0.692E-04 + 3 -154.1403976129 0.000000 0.515E-05 + 4 -154.1404057946 0.000000 0.260E-06 + 5 -154.1404065165 0.000000 0.448E-07 + 6 -154.1404066079 0.000000 0.764E-08 + 7 -154.1404066263 0.000000 0.156E-08 + 8 -154.1404066302 0.000000 0.328E-09 + 9 -154.1404066309 0.000000 0.601E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.953068 GB ] [ VIRT MEM : 28.386017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15133.531746 s ] [ CPU TIME: 1039157.373809 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.965355 GB ] [ VIRT MEM : 15.981216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15134.553182 s ] [ CPU TIME: 1039163.114312 s ] <<<<< .. + +* Energy of state 1 -154.1404066308814 +* S^2 of state 1 0.2549075464569126E-09 +* Saved determinants 10810754 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.995735 GB ] [ VIRT MEM : 14.138920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15263.104602 s ] [ CPU TIME: 1040785.661395 s ] <<<<< .. + +* Number of generators 10566319 + +.. >>>>> [ RES MEM : 6.995735 GB ] [ VIRT MEM : 14.138920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15263.127572 s ] [ CPU TIME: 1040787.311915 s ] <<<<< .. + +* Number of selectors 10566319 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1404066308814 + +.. >>>>> [ RES MEM : 7.924305 GB ] [ VIRT MEM : 15.072510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15270.620309 s ] [ CPU TIME: 1041169.534131 s ] <<<<< .. + +* Number of generators 10566319 + +.. >>>>> [ RES MEM : 7.924305 GB ] [ VIRT MEM : 15.072510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15270.642426 s ] [ CPU TIME: 1041169.556138 s ] <<<<< .. + +* Number of selectors 10566319 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11002735 +* Number of fragmented tasks 11592 +* Number of threads for PT2 72 +* Memory (Gb) 9.463747200109065 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2016065245 0.278E-02 0.3472984710 0.0116437717 713.3554 + 4 -154.2004141512 0.226E-02 0.3402750336 0.0114348161 839.2404 + 5 -154.2001182458 0.175E-02 0.3388527387 0.0113636717 966.9444 + 6 -154.1999095687 0.143E-02 0.3379794649 0.0113211218 1112.5094 + 7 -154.1994130435 0.130E-02 0.3346234286 0.0112405662 1198.9933 + 8 -154.1993075407 0.110E-02 0.3343620362 0.0112207873 1362.6268 + 9 -154.1990166227 0.102E-02 0.3322972655 0.0111738036 1430.6528 + 10 -154.1988134069 0.929E-03 0.3312216690 0.0111317504 1441.8893 + 11 -154.1988993963 0.812E-03 0.3313362944 0.0111531212 1525.0839 + 12 -154.1991007285 0.768E-03 0.3327447885 0.0111831196 1630.7040 + 14 -154.1991007017 0.664E-03 0.3327664128 0.0111812795 1765.8173 + 15 -154.1991457938 0.616E-03 0.3332236334 0.0111831581 1777.0642 + 17 -154.1992805478 0.548E-03 0.3337144976 0.0112138568 1802.9390 + 18 -154.1991621793 0.530E-03 0.3332536771 0.0111822239 1910.5532 + 19 -154.1993291880 0.486E-03 0.3342876590 0.0112089868 2019.1053 + 20 -154.1993503551 0.461E-03 0.3344064904 0.0112130339 2086.8748 + 22 -154.1992126874 0.467E-03 0.3332390954 0.0111970314 2130.8186 + 24 -154.1993537951 0.440E-03 0.3340851561 0.0112218233 2189.3363 + 25 -154.1992516536 0.437E-03 0.3335735149 0.0111995995 2211.5968 + 26 -154.1992340100 0.420E-03 0.3331765578 0.0112070522 2258.1805 + 27 -154.1992609453 0.405E-03 0.3332694398 0.0112139583 2386.7024 + 28 -154.1993620215 0.403E-03 0.3340638005 0.0112277595 2444.3509 + 29 -154.1993182989 0.391E-03 0.3335663250 0.0112287590 2572.4593 + 30 -154.1992525793 0.384E-03 0.3330403302 0.0112218967 2589.4117 + 32 -154.1991449268 0.404E-03 0.3319561502 0.0112171722 2716.0193 + 33 -154.1991937938 0.395E-03 0.3321943325 0.0112271962 2778.4963 + 34 -154.1991567436 0.371E-03 0.3318306478 0.0112246600 2854.6119 + 36 -154.1991562246 0.350E-03 0.3319307546 0.0112213473 2929.2636 + 37 -154.1991568137 0.344E-03 0.3319601689 0.0112206354 2944.6138 + 38 -154.1993681761 0.396E-03 0.3333377556 0.0112544960 2970.1337 + 40 -154.1994857828 0.386E-03 0.3339702897 0.0112779512 3025.9868 + 41 -154.1994340004 0.380E-03 0.3337643167 0.0112663698 3068.3683 + 42 -154.1994272014 0.373E-03 0.3337333121 0.0112637907 3171.4521 + 43 -154.1994530659 0.365E-03 0.3337813683 0.0112702952 3233.5451 + 45 -154.1994443208 0.356E-03 0.3336600392 0.0112698073 3267.7066 + 46 -154.1993896237 0.352E-03 0.3331779326 0.0112651306 3281.4292 + 47 -154.1993494409 0.347E-03 0.3328832012 0.0112604913 3333.2722 + 48 -154.1993548519 0.338E-03 0.3327868103 0.0112642720 3346.7308 + 49 -154.1993936487 0.333E-03 0.3330359602 0.0112710598 3391.1755 + 50 -154.1993880982 0.320E-03 0.3329030261 0.0112723175 3448.7298 + 51 -154.1994008293 0.313E-03 0.3330131448 0.0112733588 3469.2565 + 52 -154.1993880744 0.308E-03 0.3330557642 0.0112696240 3470.7549 + 53 -154.1993813936 0.302E-03 0.3330234143 0.0112691838 3496.5586 + 54 -154.1993865165 0.301E-03 0.3331579845 0.0112665479 3537.8766 + 58 -154.1994215996 0.283E-03 0.3335067850 0.0112684654 3627.7323 + 61 -154.1994359207 0.282E-03 0.3337461107 0.0112665809 3636.1390 + 62 -154.1994151740 0.278E-03 0.3336345755 0.0112622252 3686.5964 + 63 -154.1993577015 0.280E-03 0.3331925502 0.0112547408 3750.0435 + 68 -154.1993007078 0.264E-03 0.3327174845 0.0112490068 3787.6840 + 69 -154.1993221062 0.261E-03 0.3327811287 0.0112546374 3796.0854 + 71 -154.1993867787 0.257E-03 0.3331881695 0.0112649810 3840.7417 + 74 -154.1993598128 0.248E-03 0.3330302248 0.0112605147 3964.5154 + 80 -154.1994027429 0.239E-03 0.3332530473 0.0112684336 4046.3303 + 81 -154.1994032484 0.236E-03 0.3333219567 0.0112669246 4093.5300 + 84 -154.1994022551 0.244E-03 0.3334127225 0.0112638645 4105.7042 + 85 -154.1994263190 0.237E-03 0.3336414008 0.0112654630 4175.2084 + 87 -154.1995212237 0.243E-03 0.3343937076 0.0112770176 4182.7865 + 89 -154.1994883048 0.239E-03 0.3341958532 0.0112708331 4198.4409 + 91 -154.1994503446 0.229E-03 0.3338330816 0.0112678606 4252.8513 + 92 -154.1994738513 0.228E-03 0.3339713212 0.0112721415 4269.2554 + 96 -154.1994687253 0.219E-03 0.3338520961 0.0112740008 4298.2354 + 97 -154.1994841750 0.214E-03 0.3340132368 0.0112741945 4333.3564 + 100 -154.1994929694 0.213E-03 0.3339782197 0.0112776125 4384.8334 + 103 -154.1994699867 0.210E-03 0.3339636905 0.0112700796 4408.1339 + 104 -154.1994638714 0.208E-03 0.3338620204 0.0112708453 4433.7759 + 105 -154.1994327564 0.204E-03 0.3336618805 0.0112659367 4456.8345 + 107 -154.1993692467 0.205E-03 0.3331756845 0.0112575209 4530.0401 + 113 -154.1992995479 0.199E-03 0.3329519811 0.0112395925 4544.1468 + 115 -154.1992990164 0.195E-03 0.3329433738 0.0112399034 4547.8627 + 117 -154.1993029044 0.192E-03 0.3329705659 0.0112401291 4567.0762 + 118 -154.1993148350 0.191E-03 0.3330551434 0.0112418048 4568.6653 + 119 -154.1993685762 0.197E-03 0.3333346759 0.0112525425 4576.4216 + 120 -154.1993759112 0.195E-03 0.3333572068 0.0112541815 4598.0918 + 121 -154.1993646249 0.194E-03 0.3333186473 0.0112514287 4609.8122 + 122 -154.1993623673 0.192E-03 0.3332702490 0.0112522674 4658.9186 + 124 -154.1993303791 0.188E-03 0.3330841785 0.0112464426 4668.7911 + 125 -154.1993385992 0.187E-03 0.3331226273 0.0112481328 4699.5873 + 126 -154.1993353230 0.185E-03 0.3330670063 0.0112486364 4709.5710 + 127 -154.1993358519 0.184E-03 0.3330678524 0.0112488800 4735.8834 + 128 -154.1993377439 0.182E-03 0.3330773217 0.0112492694 4738.5885 + 129 -154.1993768498 0.185E-03 0.3332965565 0.0112565982 4773.4906 + 131 -154.1993511742 0.184E-03 0.3330825002 0.0112538556 4791.7533 + 134 -154.1992982988 0.182E-03 0.3327571443 0.0112455808 4808.6932 + 135 -154.1992895856 0.181E-03 0.3327191571 0.0112437094 4841.2844 + 137 -154.1992968510 0.178E-03 0.3327442532 0.0112456779 4844.3012 + 138 -154.1992953154 0.177E-03 0.3327769186 0.0112440509 4893.0253 + 141 -154.1993166049 0.173E-03 0.3329954737 0.0112456968 4895.1175 + 142 -154.1993098135 0.172E-03 0.3329289817 0.0112451479 4898.7826 + 143 -154.1993575005 0.177E-03 0.3332209917 0.0112530439 4900.6445 + 144 -154.1993541381 0.176E-03 0.3331849052 0.0112526886 4928.8327 + 146 -154.1993569727 0.174E-03 0.3331711225 0.0112539951 4932.7051 + 147 -154.1993533379 0.173E-03 0.3331555611 0.0112531579 4970.3514 + 148 -154.1993606111 0.172E-03 0.3332515671 0.0112529668 5003.4865 + 152 -154.1993364637 0.168E-03 0.3331244341 0.0112482399 5060.8013 + 154 -154.1993302349 0.165E-03 0.3331157218 0.0112464999 5082.0483 + 155 -154.1993320282 0.164E-03 0.3331434011 0.0112465663 5127.2895 + 157 -154.1993300254 0.164E-03 0.3331179152 0.0112465822 5137.2209 + 158 -154.1993143809 0.164E-03 0.3330277672 0.0112439169 5149.1569 + 159 -154.1993318257 0.164E-03 0.3331832684 0.0112456430 5164.5460 + 161 -154.1993350791 0.164E-03 0.3332323954 0.0112454203 5174.0284 + 162 -154.1993500137 0.160E-03 0.3334081185 0.0112454370 5183.1744 + 163 -154.1993466198 0.159E-03 0.3333762582 0.0112451628 5188.0496 + 165 -154.1993314672 0.157E-03 0.3332876318 0.0112424953 5239.5695 + 169 -154.1993399455 0.154E-03 0.3332969044 0.0112455743 5244.5650 + 170 -154.1993341311 0.151E-03 0.3332426991 0.0112450799 5277.6979 + 171 -154.1993383183 0.151E-03 0.3332587010 0.0112459488 5279.6660 + 172 -154.1993574640 0.151E-03 0.3333639868 0.0112496859 5295.7475 + 173 -154.1993411992 0.151E-03 0.3332638394 0.0112470370 5301.7218 + 174 -154.1993286550 0.151E-03 0.3331661621 0.0112453606 5343.6507 + 176 -154.1993128646 0.149E-03 0.3330143618 0.0112441876 5347.1193 + 177 -154.1993127685 0.148E-03 0.3330495480 0.0112431401 5369.4434 + 181 -154.1992793247 0.148E-03 0.3328300303 0.0112373374 5399.3531 + 182 -154.1992718230 0.147E-03 0.3327921163 0.0112359065 5406.9130 + 184 -154.1992705355 0.146E-03 0.3327728794 0.0112360187 5420.1626 + 185 -154.1992824083 0.146E-03 0.3328804954 0.0112370286 5424.8594 + 186 -154.1992899957 0.146E-03 0.3329393465 0.0112382811 5469.4047 + 189 -154.1992786896 0.144E-03 0.3328870885 0.0112356102 5475.2212 + 191 -154.1992980545 0.143E-03 0.3329776461 0.0112399063 5505.5351 + 192 -154.1992969865 0.142E-03 0.3329836759 0.0112393731 5511.7126 + 193 -154.1992961915 0.141E-03 0.3329841553 0.0112390283 5537.4079 + 195 -154.1992980928 0.140E-03 0.3330024543 0.0112390029 5547.6244 + 196 -154.1992972320 0.138E-03 0.3329910729 0.0112392192 5556.5621 + 198 -154.1993145397 0.137E-03 0.3330643934 0.0112429977 5567.0106 + 201 -154.1993154359 0.135E-03 0.3330604882 0.0112435271 5612.6477 + 207 -154.1993332794 0.133E-03 0.3331775897 0.0112463306 5641.4980 + 212 -154.1993328311 0.129E-03 0.3331771259 0.0112462345 5660.7555 + 213 -154.1993421785 0.129E-03 0.3332308602 0.0112478584 5679.7966 + 215 -154.1993417450 0.128E-03 0.3332225334 0.0112479007 5695.9968 + 216 -154.1993381953 0.127E-03 0.3331943519 0.0112474236 5710.3993 + 217 -154.1993403404 0.126E-03 0.3332213220 0.0112474675 5740.7888 + 220 -154.1993518700 0.125E-03 0.3333126735 0.0112488157 5747.4546 + 221 -154.1993540874 0.125E-03 0.3333070994 0.0112497027 5755.2633 + 224 -154.1993644135 0.124E-03 0.3334289910 0.0112496184 5800.6010 + 226 -154.1993481782 0.124E-03 0.3333357553 0.0112466475 5809.1648 + 227 -154.1993355412 0.124E-03 0.3332609722 0.0112443710 5813.2116 + 229 -154.1993413827 0.123E-03 0.3333196688 0.0112446443 5833.3101 + 230 -154.1993414397 0.122E-03 0.3333393991 0.0112440161 5841.9100 + 231 -154.1993497763 0.122E-03 0.3334024087 0.0112451608 5875.3609 + 234 -154.1993480856 0.121E-03 0.3333561115 0.0112460911 5897.4154 + 237 -154.1993584739 0.120E-03 0.3333606152 0.0112494467 5925.0550 + 241 -154.1993555204 0.121E-03 0.3332508522 0.0112510027 5938.0445 + 242 -154.1993461890 0.121E-03 0.3332013271 0.0112490890 5941.4891 + 245 -154.1993572771 0.120E-03 0.3333087795 0.0112499683 5964.6559 + 248 -154.1993479222 0.119E-03 0.3332442520 0.0112485132 5978.2405 + 250 -154.1993453094 0.119E-03 0.3332379538 0.0112477096 5990.3101 + 251 -154.1993480414 0.118E-03 0.3332486676 0.0112483530 6014.0133 + 253 -154.1993781076 0.119E-03 0.3334631169 0.0112527338 6021.2386 + 255 -154.1993808004 0.118E-03 0.3334758036 0.0112531836 6032.1684 + 257 -154.1993798854 0.117E-03 0.3334753129 0.0112527259 6056.0348 + 258 -154.1993815048 0.117E-03 0.3334966608 0.0112527251 6086.6915 + 263 -154.1993629623 0.115E-03 0.3332642254 0.0112530291 6089.1816 + 264 -154.1993620063 0.115E-03 0.3332758632 0.0112525127 6096.9251 + 265 -154.1993638350 0.114E-03 0.3332950872 0.0112525504 6114.8535 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.294754 GB ] [ VIRT MEM : 17.094105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21418.905593 s ] [ CPU TIME: 1466456.555254 s ] <<<<< .. + +* Number of generators 10566319 + +.. >>>>> [ RES MEM : 10.294754 GB ] [ VIRT MEM : 17.094105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21418.928352 s ] [ CPU TIME: 1466456.577903 s ] <<<<< .. + +* Number of selectors 10566319 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 10810754 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14040663 +# PT2 -0.05895720 0.00011427 +# rPT2 -0.05830117 0.00011300 +# +# E+PT2 -154.19936384 0.00011427 +# E+rPT2 -154.19870780 0.00011300 +# ============ ============================= + + N_det = 10810754 + N_states = 1 + N_sop = 386998 + + * State 1 + < S^2 > = 2.549075464569126E-010 + E = -154.140406630881 + Variance = 0.333295087240010 + PT norm = 0.106078039002015 + PT2 = -5.895720416642003E-002 + rPT2 = -5.830116734491132E-002 + E+PT2 = -154.199363835048 +/- 1.142722616441679E-004 + E+rPT2 = -154.198707798226 +/- 1.130007154035416E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.234643936790 + Vee = 148.509165712812 + Vecp = 0.000000000000000E+000 + T = 154.061601786145 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0614 -154.21148064 + -0.0634 -154.21627612 + -0.0665 -154.21489488 + -0.0696 -154.21657516 + -0.0723 -154.22015307 + -0.0755 -154.22195080 + -0.0801 -154.22339655 + =========== =================== + +Wall time: 5:57:23 + diff --git a/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.natorb.out new file mode 100644 index 0000000..8aea823 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.natorb.out @@ -0,0 +1,201 @@ +Date: 25/02/2021 22:02:53 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.240:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039923 s ] [ CPU TIME: 0.030770 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057137 s ] [ CPU TIME: 0.031269 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067217 s ] [ CPU TIME: 0.031994 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084197 s ] [ CPU TIME: 0.032928 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233568 s ] [ CPU TIME: 7.646572 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.256381 s ] [ CPU TIME: 9.217627 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 10810754 +* Dimension of the psi arrays 10810754 +* N_int 2 + Read psi_det +* Number of unique beta determinants 983652 +* Number of unique alpha determinants 983652 + Read psi_coef 10810754 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.293747 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.440890 s ] [ CPU TIME: 2547.370612 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 2.293812 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.451562 s ] [ CPU TIME: 2548.128053 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9846620570 9.9846620570 + 6 1.9814435654 11.9661056224 + 7 1.9795835412 13.9456891636 + 8 1.9773314351 15.9230205987 + 9 1.9755095747 17.8985301734 + 10 1.9703441406 19.8688743140 + 11 1.9629236024 21.8317979164 + 12 1.9627177689 23.7945156853 + 13 1.9273072187 25.7218229040 + 14 1.8512876051 27.5731105092 + 15 0.1336434554 27.7067539646 + 16 0.0612103842 27.7679643489 + 17 0.0267775999 27.7947419488 + 18 0.0207358732 27.8154778220 + 19 0.0179257445 27.8334035665 + 20 0.0166234300 27.8500269965 + 21 0.0157951690 27.8658221655 + 22 0.0143171476 27.8801393130 + 23 0.0135315070 27.8936708200 + 24 0.0101567348 27.9038275548 + 25 0.0075726655 27.9114002203 + 26 0.0069691531 27.9183693734 + 27 0.0068159131 27.9251852865 + 28 0.0064162868 27.9316015732 + 29 0.0060536346 27.9376552078 + 30 0.0056123366 27.9432675444 + 31 0.0047329195 27.9480004639 + 32 0.0045797091 27.9525801730 + 33 0.0034077239 27.9559878968 + 34 0.0032677553 27.9592556522 + 35 0.0029929710 27.9622486232 + 36 0.0029724620 27.9652210852 + 37 0.0029520608 27.9681731460 + 38 0.0025304440 27.9707035900 + 39 0.0025185461 27.9732221361 + 40 0.0022602936 27.9754824298 + 41 0.0021309574 27.9776133872 + 42 0.0017894642 27.9794028513 + 43 0.0016258906 27.9810287420 + 44 0.0016215325 27.9826502745 + 45 0.0015714377 27.9842217122 + 46 0.0014907411 27.9857124534 + 47 0.0012827231 27.9869951765 + 48 0.0012642535 27.9882594300 + 49 0.0010489739 27.9893084039 + 50 0.0009794472 27.9902878511 + 51 0.0009538613 27.9912417123 + 52 0.0009484662 27.9921901785 + 53 0.0008767732 27.9930669517 + 54 0.0008726994 27.9939396512 + 55 0.0007043836 27.9946440347 + 56 0.0005362245 27.9951802592 + 57 0.0004948880 27.9956751473 + 58 0.0004591142 27.9961342615 + 59 0.0004061197 27.9965403812 + 60 0.0003763009 27.9969166821 + 61 0.0003619346 27.9972786167 + 62 0.0003213885 27.9976000052 + 63 0.0002941477 27.9978941529 + 64 0.0002839846 27.9981781375 + 65 0.0002477560 27.9984258936 + 66 0.0002282308 27.9986541244 + 67 0.0002137587 27.9988678831 + 68 0.0001955372 27.9990634203 + 69 0.0001480655 27.9992114858 + 70 0.0001339156 27.9993454013 + 71 0.0001146955 27.9994600969 + 72 0.0000981871 27.9995582840 + 73 0.0000968872 27.9996551712 + 74 0.0000781105 27.9997332817 + 75 0.0000738822 27.9998071638 + 76 0.0000702185 27.9998773823 + 77 0.0000639307 27.9999413131 + 78 0.0000232498 27.9999645629 + 79 0.0000207997 27.9999853626 + 80 0.0000146374 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.476157 s ] [ CPU TIME: 2549.868192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.477081 s ] [ CPU TIME: 2549.933799 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:06 + diff --git a/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.nofci.out new file mode 100644 index 0000000..61b2566 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.nofci.out @@ -0,0 +1,5144 @@ +Date: 25/02/2021 22:04:59 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.240:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000900 s ] [ CPU TIME: 1.497899 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002344 s ] [ CPU TIME: 1.583548 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010563 s ] [ CPU TIME: 2.075532 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012030 s ] [ CPU TIME: 2.163994 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018823 s ] [ CPU TIME: 2.567663 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033644 s ] [ CPU TIME: 3.529197 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037337 s ] [ CPU TIME: 3.755927 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040453 s ] [ CPU TIME: 3.947897 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054074 s ] [ CPU TIME: 4.866920 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055139 s ] [ CPU TIME: 4.939612 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160526 s ] [ CPU TIME: 10.580419 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163474 s ] [ CPU TIME: 10.774218 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189320 s ] [ CPU TIME: 12.492063 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191833 s ] [ CPU TIME: 12.659364 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 36.5085754394531 MB + Number of AO integrals : 3172943 + cpu time : 84.8829150000000 s + wall time : 1.54664492607117 s ( x 54.8819664870476 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072659 GB ] [ VIRT MEM : 5.168633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.638912 s ] [ CPU TIME: 91.994087 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 44.04762 % in 2.98600792884827 s 57.3316879272461 MB + Molecular integrals provided: + Size of MO map 57.1603698730469 MB + Number of MO integrals: 2939230 + cpu time : 244.773572000000 s + wall time : 3.55190300941467 s ( x 68.9133603454833 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.163443 s ] [ CPU TIME: 335.282828 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.164677 s ] [ CPU TIME: 335.367626 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.213906 s ] [ CPU TIME: 338.804809 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.214509 s ] [ CPU TIME: 338.847483 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.714409 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.245007 s ] [ CPU TIME: 340.972288 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.300355 s ] [ CPU TIME: 344.795484 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.300968 s ] [ CPU TIME: 344.838357 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.894272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.301882 s ] [ CPU TIME: 344.901986 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.304327 s ] [ CPU TIME: 345.067445 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.304870 s ] [ CPU TIME: 345.105202 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.314024 s ] [ CPU TIME: 345.735805 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.314590 s ] [ CPU TIME: 345.775682 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.560202 s ] [ CPU TIME: 363.316381 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.575627 s ] [ CPU TIME: 364.409885 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.596770 s ] [ CPU TIME: 365.196177 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.597399 s ] [ CPU TIME: 365.241296 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.600688 s ] [ CPU TIME: 365.471921 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.611885 s ] [ CPU TIME: 366.255174 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.616953 s ] [ CPU TIME: 366.612152 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.617557 s ] [ CPU TIME: 366.655054 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.618180 s ] [ CPU TIME: 366.698644 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.619298 s ] [ CPU TIME: 366.777130 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.619570 s ] [ CPU TIME: 366.796666 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.620280 s ] [ CPU TIME: 366.846358 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.628483 s ] [ CPU TIME: 367.424642 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.629121 s ] [ CPU TIME: 367.469808 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.629823 s ] [ CPU TIME: 367.518627 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.630724 s ] [ CPU TIME: 367.581221 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.125946 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633083 s ] [ CPU TIME: 367.746874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.126141 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633868 s ] [ CPU TIME: 367.793511 s ] <<<<< .. + +* Energy of state 1 -153.6420332793560 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.900641 s ] [ CPU TIME: 386.479528 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.901342 s ] [ CPU TIME: 386.530007 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.902106 s ] [ CPU TIME: 386.584725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.902398 s ] [ CPU TIME: 386.606133 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.902686 s ] [ CPU TIME: 386.625772 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6420332793560 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129898 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.937929 s ] [ CPU TIME: 388.423383 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.207776 s ] [ CPU TIME: 400.836309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.213688 s ] [ CPU TIME: 401.252680 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.336611 s ] [ CPU TIME: 409.828497 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.5864241242351311E-02 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64203328 +# PT2 -0.73124315 0.00000000 +# rPT2 -0.49771781 0.00000000 +# +# E+PT2 -154.37327642 0.00000000 +# E+rPT2 -154.13975109 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.642033279356 + Variance = 1.60250170737114 + PT norm = 0.684976082238328 + PT2 = -0.731243145344911 + rPT2 = -0.497717813095852 + E+PT2 = -154.373276424701 +/- 0.000000000000000E+000 + E+rPT2 = -154.139751092452 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.337889 s ] [ CPU TIME: 409.918797 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.092292833339 + Vee = 149.254127639715 + Vecp = 0.000000000000000E+000 + T = 153.672662107316 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131313 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.408927 s ] [ CPU TIME: 414.906265 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.412427 s ] [ CPU TIME: 415.148075 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.434101 s ] [ CPU TIME: 416.673990 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.131733 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.505038 s ] [ CPU TIME: 421.594449 s ] <<<<< .. + +* Energy of state 1 -153.7041696637815 +* S^2 of state 1 0.1383077301053494E-18 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.952335 s ] [ CPU TIME: 450.851165 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.952615 s ] [ CPU TIME: 450.871858 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7041696637815 + +.. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959143 s ] [ CPU TIME: 451.333518 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959423 s ] [ CPU TIME: 451.354042 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3578367456793785E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.2944246160 0.00 1.4956903032 0.2688351531 0.1899 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.169536 s ] [ CPU TIME: 465.520983 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.169839 s ] [ CPU TIME: 465.543099 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1129507736207779 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70416966 +# PT2 -0.59025495 0.00000000 +# rPT2 -0.46519436 0.00000000 +# +# E+PT2 -154.29442462 0.00000000 +# E+rPT2 -154.16936402 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 1.383077301053494E-019 + E = -153.704169663782 + Variance = 1.49569030323507 + PT norm = 0.518493156255022 + PT2 = -0.590254952244340 + rPT2 = -0.465194356264491 + E+PT2 = -154.294424616026 +/- 0.000000000000000E+000 + E+rPT2 = -154.169364020046 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.227865330955 + Vee = 149.218406256655 + Vecp = 0.000000000000000E+000 + T = 153.781819603566 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4977 -154.59292806 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.138485 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.249686 s ] [ CPU TIME: 471.136218 s ] <<<<< .. + +* Energy of state 1 -153.7312769022087 +* S^2 of state 1 0.1614372589346820E-17 +* Saved determinants 21 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.380016 s ] [ CPU TIME: 480.305939 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.380305 s ] [ CPU TIME: 480.327180 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7312769022087 + +.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.384743 s ] [ CPU TIME: 480.640987 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.385028 s ] [ CPU TIME: 480.661759 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 21 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3697502128779888E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 20 -154.2714756503 0.00 1.4324758375 0.2322607134 0.2018 +========== ================= =========== =============== =============== ================= + n_d = 21 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.603497 s ] [ CPU TIME: 494.891223 s ] <<<<< .. + +* Number of generators 21 + +.. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.603797 s ] [ CPU TIME: 494.913385 s ] <<<<< .. + +* Number of selectors 21 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1645478528725247 + +Summary at N_det = 21 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73127690 +# PT2 -0.54019875 0.00000000 +# rPT2 -0.43838024 0.00000000 +# +# E+PT2 -154.27147565 0.00000000 +# E+rPT2 -154.16965714 0.00000000 +# ============ ============================= + + N_det = 21 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = 1.614372589346820E-018 + E = -153.731276902209 + Variance = 1.43247583752445 + PT norm = 0.481934345530357 + PT2 = -0.540198748110608 + rPT2 = -0.438380240671097 + E+PT2 = -154.271475650319 +/- 0.000000000000000E+000 + E+rPT2 = -154.169657142880 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.276595445074 + Vee = 149.186563951831 + Vecp = 0.000000000000000E+000 + T = 153.835284784083 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4652 -154.17444937 + -0.4977 -154.40166259 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.140862 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.657710 s ] [ CPU TIME: 498.691701 s ] <<<<< .. + +* Energy of state 1 -153.7472445830892 +* S^2 of state 1 0.4966616913023759E-17 +* Saved determinants 48 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 25 +* Number of unique alpha determinants 25 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.839809 s ] [ CPU TIME: 511.456906 s ] <<<<< .. + +* Number of generators 48 + +.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.840097 s ] [ CPU TIME: 511.478067 s ] <<<<< .. + +* Number of selectors 48 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7472445830892 + +.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.844016 s ] [ CPU TIME: 511.754988 s ] <<<<< .. + +* Number of generators 48 + +.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.844297 s ] [ CPU TIME: 511.775585 s ] <<<<< .. + +* Number of selectors 48 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 48 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3989923596382141E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 47 -154.2624950551 0.00 1.4016298496 0.2126624072 0.2969 +========== ================= =========== =============== =============== ================= + n_d = 48 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.158580 s ] [ CPU TIME: 531.367296 s ] <<<<< .. + +* Number of generators 48 + +.. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.158932 s ] [ CPU TIME: 531.391054 s ] <<<<< .. + +* Number of selectors 48 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1940616255687450 + +Summary at N_det = 48 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74724458 +# PT2 -0.51525047 0.00000000 +# rPT2 -0.42489193 0.00000000 +# +# E+PT2 -154.26249506 0.00000000 +# E+rPT2 -154.17213651 0.00000000 +# ============ ============================= + + N_det = 48 + N_states = 1 + N_sop = 18 + + * State 1 + < S^2 > = 4.966616913023759E-018 + E = -153.747244583089 + Variance = 1.40162984955490 + PT norm = 0.461153344521676 + PT2 = -0.515250472006859 + rPT2 = -0.424891931145168 + E+PT2 = -154.262495055096 +/- 0.000000000000000E+000 + E+rPT2 = -154.172136514234 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.273120153932 + Vee = 149.160515128577 + Vecp = 0.000000000000000E+000 + T = 153.841890635313 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4384 -154.25023858 + -0.4652 -154.19722310 + -0.4977 -154.35587605 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.143326 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.263294 s ] [ CPU TIME: 538.682504 s ] <<<<< .. + +* Energy of state 1 -153.7689822028355 +* S^2 of state 1 0.4143381607209700E-17 +* Saved determinants 101 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 48 +* Number of unique alpha determinants 48 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.400462 s ] [ CPU TIME: 548.240459 s ] <<<<< .. + +* Number of generators 101 + +.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.400761 s ] [ CPU TIME: 548.262118 s ] <<<<< .. + +* Number of selectors 101 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7689822028355 + +.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.404428 s ] [ CPU TIME: 548.525111 s ] <<<<< .. + +* Number of generators 101 + +.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.404724 s ] [ CPU TIME: 548.546519 s ] <<<<< .. + +* Number of selectors 101 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 101 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4563936106860638E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 97 -154.2495591062 0.00 1.3537661549 0.1889084085 0.4523 +========== ================= =========== =============== =============== ================= + n_d = 101 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.884171 s ] [ CPU TIME: 580.709907 s ] <<<<< .. + +* Number of generators 101 + +.. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.884417 s ] [ CPU TIME: 580.729587 s ] <<<<< .. + +* Number of selectors 101 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2348204157886369 + +Summary at N_det = 101 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76898220 +# PT2 -0.48057690 0.00000000 +# rPT2 -0.40421693 0.00000000 +# +# E+PT2 -154.24955911 0.00000000 +# E+rPT2 -154.17319913 0.00000000 +# ============ ============================= + + N_det = 101 + N_states = 1 + N_sop = 31 + + * State 1 + < S^2 > = 4.143381607209700E-018 + E = -153.768982202836 + Variance = 1.35376615486561 + PT norm = 0.434635949411359 + PT2 = -0.480576903369875 + rPT2 = -0.404216926994256 + E+PT2 = -154.249559106205 +/- 0.000000000000000E+000 + E+rPT2 = -154.173199129830 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.264336852989 + Vee = 149.121936798530 + Vecp = 0.000000000000000E+000 + T = 153.849948044671 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4249 -154.19397432 + -0.4384 -154.21362040 + -0.4652 -154.20037260 + -0.4977 -154.31237756 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.111279 s ] [ CPU TIME: 596.734477 s ] <<<<< .. + +* Energy of state 1 -153.7957368348054 +* S^2 of state 1 -0.2486397635594563E-17 +* Saved determinants 206 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 94 +* Number of unique alpha determinants 94 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.245515 s ] [ CPU TIME: 606.064442 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.245868 s ] [ CPU TIME: 606.089578 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7957368348054 + +.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.250009 s ] [ CPU TIME: 606.378441 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.250290 s ] [ CPU TIME: 606.398767 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 206 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5701130703091622E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 200 -154.2376712955 0.00 1.2912432659 0.1662533604 0.6986 +========== ================= =========== =============== =============== ================= + n_d = 206 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.967861 s ] [ CPU TIME: 655.191676 s ] <<<<< .. + +* Number of generators 206 + +.. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.968146 s ] [ CPU TIME: 655.212964 s ] <<<<< .. + +* Number of selectors 206 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2846730022233635 + +Summary at N_det = 206 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79573683 +# PT2 -0.44193446 0.00000000 +# rPT2 -0.37893521 0.00000000 +# +# E+PT2 -154.23767130 0.00000000 +# E+rPT2 -154.17467204 0.00000000 +# ============ ============================= + + N_det = 206 + N_states = 1 + N_sop = 61 + + * State 1 + < S^2 > = -2.486397635594563E-018 + E = -153.795736834805 + Variance = 1.29124326585252 + PT norm = 0.407741781582462 + PT2 = -0.441934460676300 + rPT2 = -0.378935208818195 + E+PT2 = -154.237671295482 +/- 0.000000000000000E+000 + E+rPT2 = -154.174672043624 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.250319077542 + Vee = 149.071735258283 + Vecp = 0.000000000000000E+000 + T = 153.859377177502 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4042 -154.19674882 + -0.4249 -154.19559824 + -0.4384 -154.20449599 + -0.4652 -154.20000059 + -0.4977 -154.27708218 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.151583 s ] [ CPU TIME: 668.234673 s ] <<<<< .. + +* Energy of state 1 -153.8318213930620 +* S^2 of state 1 -0.2004939529192354E-17 +* Saved determinants 416 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 164 +* Number of unique alpha determinants 164 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.237350 s ] [ CPU TIME: 674.108976 s ] <<<<< .. + +* Number of generators 416 + +.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.237630 s ] [ CPU TIME: 674.130017 s ] <<<<< .. + +* Number of selectors 416 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8318213930620 + +.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.241974 s ] [ CPU TIME: 674.441102 s ] <<<<< .. + +* Number of generators 416 + +.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.242248 s ] [ CPU TIME: 674.461406 s ] <<<<< .. + +* Number of selectors 416 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 416 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7975519895553588E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 301 -154.2159355887 0.357E-02 1.1786875047 0.1374035872 1.0150 + 409 -154.2246722846 0.00 1.2007758065 0.1409075500 1.2290 +========== ================= =========== =============== =============== ================= + n_d = 416 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.489807 s ] [ CPU TIME: 759.265645 s ] <<<<< .. + +* Number of generators 416 + +.. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.490094 s ] [ CPU TIME: 759.286957 s ] <<<<< .. + +* Number of selectors 416 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3518071326900159 + +Summary at N_det = 416 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83182139 +# PT2 -0.39285089 0.00000000 +# rPT2 -0.34433192 0.00000000 +# +# E+PT2 -154.22467228 0.00000000 +# E+rPT2 -154.17615332 0.00000000 +# ============ ============================= + + N_det = 416 + N_states = 1 + N_sop = 104 + + * State 1 + < S^2 > = -2.004939529192354E-018 + E = -153.831821393062 + Variance = 1.20077580650743 + PT norm = 0.375376544234472 + PT2 = -0.392850891509883 + rPT2 = -0.344331923759440 + E+PT2 = -154.224672284572 +/- 0.000000000000000E+000 + E+rPT2 = -154.176153316821 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.244330080053 + Vee = 149.011759600026 + Vecp = 0.000000000000000E+000 + T = 153.877279280013 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3789 -154.19089324 + -0.4042 -154.19306896 + -0.4249 -154.19357616 + -0.4384 -154.19846851 + -0.4652 -154.19742075 + -0.4977 -154.24799365 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.671265 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.972880 s ] [ CPU TIME: 793.602675 s ] <<<<< .. + +* Energy of state 1 -153.8780227449963 +* S^2 of state 1 0.1664672204131466E-17 +* Saved determinants 834 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 267 +* Number of unique alpha determinants 267 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.108071 s ] [ CPU TIME: 802.702629 s ] <<<<< .. + +* Number of generators 834 + +.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.108351 s ] [ CPU TIME: 802.723737 s ] <<<<< .. + +* Number of selectors 834 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8780227449963 + +.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.112595 s ] [ CPU TIME: 803.027585 s ] <<<<< .. + +* Number of generators 834 + +.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.112863 s ] [ CPU TIME: 803.046918 s ] <<<<< .. + +* Number of selectors 834 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 834 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1250263743102551E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 79 -154.1992799387 0.103E-01 1.0497753544 0.1081864480 1.0001 + 736 -154.2125194075 0.394E-02 1.0895153766 0.1121290853 2.0034 + 820 -154.2133396194 0.00 1.0872190551 0.1129059894 2.1665 +========== ================= =========== =============== =============== ================= + n_d = 834 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.296897 s ] [ CPU TIME: 951.960113 s ] <<<<< .. + +* Number of generators 834 + +.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.297178 s ] [ CPU TIME: 951.981390 s ] <<<<< .. + +* Number of selectors 834 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4361784367106866 + +Summary at N_det = 834 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87802274 +# PT2 -0.33531687 0.00000000 +# rPT2 -0.30129847 0.00000000 +# +# E+PT2 -154.21333962 0.00000000 +# E+rPT2 -154.17932122 0.00000000 +# ============ ============================= + + N_det = 834 + N_states = 1 + N_sop = 205 + + * State 1 + < S^2 > = 1.664672204131466E-018 + E = -153.878022744996 + Variance = 1.08721905512809 + PT norm = 0.336014864910676 + PT2 = -0.335316874361080 + rPT2 = -0.301298472236208 + E+PT2 = -154.213339619357 +/- 0.000000000000000E+000 + E+rPT2 = -154.179321217232 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.243076536138 + Vee = 148.940318831629 + Vecp = 0.000000000000000E+000 + T = 153.901265152561 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3443 -154.20150125 + -0.3789 -154.19735454 + -0.4042 -154.19665668 + -0.4249 -154.19619356 + -0.4384 -154.19847347 + -0.4652 -154.19787003 + -0.4977 -154.22950527 + =========== =================== + +* Number of unique alpha determinants 463 +* Number of unique beta determinants 463 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.425456 s ] [ CPU TIME: 960.985359 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.426237 s ] [ CPU TIME: 961.040876 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.426818 s ] [ CPU TIME: 961.082005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.427094 s ] [ CPU TIME: 961.101875 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1669 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3705784678459167E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8780424892 0.000014 0.221E-01 + 2 -153.9263988066 0.000010 0.222E-02 + 3 -153.9274191690 0.000003 0.171E-03 + 4 -153.9275702264 0.000001 0.435E-05 + 5 -153.9275763469 0.000000 0.232E-06 + 6 -153.9275766571 0.000000 0.865E-08 + 7 -153.9275766714 0.000000 0.266E-09 + 8 -153.9275766719 0.000000 0.716E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.461433 s ] [ CPU TIME: 963.557994 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.461752 s ] [ CPU TIME: 963.581055 s ] <<<<< .. + +* Energy of state 1 -153.9275766718908 +* S^2 of state 1 0.1483806227815959E-10 +* Saved determinants 1669 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.685688 s ] [ CPU TIME: 978.356777 s ] <<<<< .. + +* Number of generators 1668 + +.. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.685979 s ] [ CPU TIME: 978.378804 s ] <<<<< .. + +* Number of selectors 1668 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9275766718908 + +.. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.695891 s ] [ CPU TIME: 979.077826 s ] <<<<< .. + +* Number of generators 1668 + +.. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.696170 s ] [ CPU TIME: 979.098266 s ] <<<<< .. + +* Number of selectors 1668 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 1668 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2154789254069328E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2050288560 0.302E-03 0.9646251920 0.0863826851 1.5899 +========== ================= =========== =============== =============== ================= + n_d = 1669 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.505801 s ] [ CPU TIME: 1103.520016 s ] <<<<< .. + +* Number of generators 1668 + +.. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.506166 s ] [ CPU TIME: 1103.547276 s ] <<<<< .. + +* Number of selectors 1668 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5252241477049384 + +Summary at N_det = 1669 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.92757667 +# PT2 -0.27757612 0.00010748 +# rPT2 -0.25549366 0.00009893 +# +# E+PT2 -154.20515279 0.00010748 +# E+rPT2 -154.18307033 0.00009893 +# ============ ============================= + + N_det = 1669 + N_states = 1 + N_sop = 386 + + * State 1 + < S^2 > = 1.483806227815959E-011 + E = -153.927576671891 + Variance = 0.964891298721565 + PT norm = 0.293990742946494 + PT2 = -0.277576120797448 + rPT2 = -0.255493661352559 + E+PT2 = -154.205152792688 +/- 1.074757785332229E-004 + E+rPT2 = -154.183070333243 +/- 9.892558511619010E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.256500518067 + Vee = 148.876628949336 + Vecp = 0.000000000000000E+000 + T = 153.928825089888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3013 -154.20398245 + -0.3443 -154.20291521 + -0.3789 -154.20042644 + -0.4042 -154.19942980 + -0.4249 -154.19873799 + -0.4384 -154.19981046 + -0.4652 -154.19926692 + =========== =================== + +* Number of unique alpha determinants 829 +* Number of unique beta determinants 829 + +.. >>>>> [ RES MEM : 1.305237 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.641173 s ] [ CPU TIME: 1113.079218 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3343 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7007069885730743E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9276254049 0.000030 0.203E-01 + 2 -153.9785580080 0.000006 0.163E-02 + 3 -153.9794084408 0.000002 0.119E-03 + 4 -153.9795321892 0.000001 0.430E-05 + 5 -153.9795391776 0.000000 0.254E-06 + 6 -153.9795395749 0.000000 0.116E-07 + 7 -153.9795395944 0.000000 0.407E-09 + 8 -153.9795395951 0.000000 0.153E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.692804 s ] [ CPU TIME: 1116.735427 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.693126 s ] [ CPU TIME: 1116.758157 s ] <<<<< .. + +* Energy of state 1 -153.9795395951450 +* S^2 of state 1 0.3035030722590449E-10 +* Saved determinants 3343 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.890727 s ] [ CPU TIME: 1128.490702 s ] <<<<< .. + +* Number of generators 3341 + +.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.891024 s ] [ CPU TIME: 1128.512499 s ] <<<<< .. + +* Number of selectors 3341 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9795395951450 + +.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.899373 s ] [ CPU TIME: 1129.094919 s ] <<<<< .. + +* Number of generators 3341 + +.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.899679 s ] [ CPU TIME: 1129.115775 s ] <<<<< .. + +* Number of selectors 3341 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 +* Number of tasks 3341 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3967844348400831E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1998484077 0.690E-03 0.8284166740 0.0630902112 2.8557 + 32 -154.1996882323 0.682E-04 0.8275835372 0.0630577451 3.8717 +========== ================= =========== =============== =============== ================= + n_d = 3343 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.023310 s ] [ CPU TIME: 1413.127986 s ] <<<<< .. + +* Number of generators 3341 + +.. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.023607 s ] [ CPU TIME: 1413.149931 s ] <<<<< .. + +* Number of selectors 3341 +* Number of comb teeth 79 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6176765266020389 + +Summary at N_det = 3343 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97953960 +# PT2 -0.22017260 0.00005322 +# rPT2 -0.20711033 0.00005006 +# +# E+PT2 -154.19971219 0.00005322 +# E+rPT2 -154.18664993 0.00005006 +# ============ ============================= + + N_det = 3343 + N_states = 1 + N_sop = 734 + + * State 1 + < S^2 > = 3.035030722590449E-011 + E = -153.979539595145 + Variance = 0.827574308237157 + PT norm = 0.251135641680170 + PT2 = -0.220172597152931 + rPT2 = -0.207110332690220 + E+PT2 = -154.199712192298 +/- 5.321681657078466E-005 + E+rPT2 = -154.186649927835 +/- 5.005960199958026E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.266760697655 + Vee = 148.806297229291 + Vecp = 0.000000000000000E+000 + T = 153.957454066267 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2555 -154.20197279 + -0.3013 -154.20281759 + -0.3443 -154.20264074 + -0.3789 -154.20130840 + -0.4042 -154.20057767 + -0.4249 -154.20001214 + -0.4384 -154.20057481 + =========== =================== + +* Number of unique alpha determinants 1443 +* Number of unique beta determinants 1443 + +.. >>>>> [ RES MEM : 1.331715 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.128208 s ] [ CPU TIME: 1420.546103 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6690 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1325972378253937E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9795616283 0.000013 0.178E-01 + 2 -154.0311184836 0.000004 0.109E-02 + 3 -154.0319841267 0.000001 0.149E-03 + 4 -154.0321135001 0.000000 0.429E-05 + 5 -154.0321207826 0.000000 0.318E-06 + 6 -154.0321212664 0.000000 0.196E-07 + 7 -154.0321213000 0.000000 0.101E-08 + 8 -154.0321213017 0.000000 0.333E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.340759 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.220245 s ] [ CPU TIME: 1427.137279 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.338047 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.220987 s ] [ CPU TIME: 1427.191256 s ] <<<<< .. + +* Energy of state 1 -154.0321213017483 +* S^2 of state 1 0.1916351143681075E-10 +* Saved determinants 6690 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.613367 s ] [ CPU TIME: 1450.559252 s ] <<<<< .. + +* Number of generators 6681 + +.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.613695 s ] [ CPU TIME: 1450.582001 s ] <<<<< .. + +* Number of selectors 6681 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0321213017483 + +.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.622523 s ] [ CPU TIME: 1451.198834 s ] <<<<< .. + +* Number of generators 6681 + +.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.622832 s ] [ CPU TIME: 1451.220815 s ] <<<<< .. + +* Number of selectors 6681 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 6681 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7592801328748465E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1987306095 0.668E-03 0.6812687743 0.0438293379 5.4567 + 43 -154.1982353353 0.612E-04 0.6770184071 0.0437986200 6.4948 +========== ================= =========== =============== =============== ================= + n_d = 6690 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.364016 s ] [ CPU TIME: 1916.672736 s ] <<<<< .. + +* Number of generators 6681 + +.. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.364322 s ] [ CPU TIME: 1916.695782 s ] <<<<< .. + +* Number of selectors 6681 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7086908965877994 + +Summary at N_det = 6690 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.03212130 +# PT2 -0.16612429 0.00006090 +# rPT2 -0.15915386 0.00005835 +# +# E+PT2 -154.19824560 0.00006090 +# E+rPT2 -154.19127517 0.00005835 +# ============ ============================= + + N_det = 6690 + N_states = 1 + N_sop = 1445 + + * State 1 + < S^2 > = 1.916351143681075E-011 + E = -154.032121301748 + Variance = 0.677156340810186 + PT norm = 0.209276845896751 + PT2 = -0.166124293311621 + rPT2 = -0.159153863657719 + E+PT2 = -154.198245595060 +/- 6.090150598943341E-005 + E+rPT2 = -154.191275165406 +/- 5.834613220963509E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.307735902039 + Vee = 148.755762184373 + Vecp = 0.000000000000000E+000 + T = 153.996382608966 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2071 -154.20662501 + -0.2555 -154.20464582 + -0.3013 -154.20425112 + -0.3443 -154.20380968 + -0.3789 -154.20279869 + -0.4042 -154.20214782 + -0.4249 -154.20162605 + =========== =================== + +* Number of unique alpha determinants 2576 +* Number of unique beta determinants 2576 + +.. >>>>> [ RES MEM : 1.339947 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.483925 s ] [ CPU TIME: 1925.225753 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 13385 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2548571303486824E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0321336178 0.000006 0.127E-01 + 2 -154.0739340991 0.000002 0.639E-03 + 3 -154.0747261366 0.000000 0.135E-03 + 4 -154.0748276691 0.000000 0.349E-05 + 5 -154.0748343614 0.000000 0.218E-06 + 6 -154.0748347225 0.000000 0.162E-07 + 7 -154.0748347521 0.000000 0.940E-09 + 8 -154.0748347542 0.000000 0.501E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.353764 GB ] [ VIRT MEM : 8.350525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.697122 s ] [ CPU TIME: 1940.536408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.350319 GB ] [ VIRT MEM : 8.344532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.698029 s ] [ CPU TIME: 1940.602238 s ] <<<<< .. + +* Energy of state 1 -154.0748347542237 +* S^2 of state 1 0.2250332598934187E-10 +* Saved determinants 13385 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.140722 s ] [ CPU TIME: 1963.774471 s ] <<<<< .. + +* Number of generators 13363 + +.. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.141042 s ] [ CPU TIME: 1963.798938 s ] <<<<< .. + +* Number of selectors 13363 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0748347542237 + +.. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.151195 s ] [ CPU TIME: 1964.527108 s ] <<<<< .. + +* Number of generators 13363 + +.. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.151504 s ] [ CPU TIME: 1964.549859 s ] <<<<< .. + +* Number of selectors 13363 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 13648 +* Number of fragmented tasks 285 +* Number of threads for PT2 72 +* Memory (Gb) 0.1484743692353368 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1977997492 0.711E-03 0.5374750149 0.0302853175 5.4970 + 23 -154.1984736769 0.206E-03 0.5395710841 0.0304817063 6.7621 +========== ================= =========== =============== =============== ================= + n_d = 13385 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.672143 s ] [ CPU TIME: 2492.284199 s ] <<<<< .. + +* Number of generators 13363 + +.. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.672455 s ] [ CPU TIME: 2492.307226 s ] <<<<< .. + +* Number of selectors 13363 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7818295695144404 + +Summary at N_det = 13385 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.07483475 +# PT2 -0.12361981 0.00018051 +# rPT2 -0.11996402 0.00017517 +# +# E+PT2 -154.19845456 0.00018051 +# E+rPT2 -154.19479877 0.00017517 +# ============ ============================= + + N_det = 13385 + N_states = 1 + N_sop = 2771 + + * State 1 + < S^2 > = 2.250332598934187E-011 + E = -154.074834754224 + Variance = 0.539598986350730 + PT norm = 0.174568297837060 + PT2 = -0.123619809495592 + rPT2 = -0.119964015225697 + E+PT2 = -154.198454563719 +/- 1.805111866288877E-004 + E+rPT2 = -154.194798769449 +/- 1.751729502699867E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.297594408619 + Vee = 148.686026821878 + Vecp = 0.000000000000000E+000 + T = 154.013263025566 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1592 -154.20558487 + -0.2071 -154.20608082 + -0.2555 -154.20516889 + -0.3013 -154.20480478 + -0.3443 -154.20441923 + -0.3789 -154.20366387 + -0.4042 -154.20313086 + =========== =================== + +* Number of unique alpha determinants 5171 +* Number of unique beta determinants 5171 + +.. >>>>> [ RES MEM : 1.382851 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.829696 s ] [ CPU TIME: 2503.380762 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 26836 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5099050700664520E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0748354784 0.000000 0.792E-02 + 2 -154.1016669463 0.000002 0.319E-03 + 3 -154.1023880352 0.000000 0.236E-04 + 4 -154.1024362224 0.000000 0.281E-05 + 5 -154.1024408556 0.000000 0.388E-06 + 6 -154.1024413646 0.000000 0.281E-07 + 7 -154.1024414144 0.000000 0.146E-08 + 8 -154.1024414176 0.000000 0.118E-09 + 9 -154.1024414179 0.000000 0.963E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.414871 GB ] [ VIRT MEM : 8.400085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.419290 s ] [ CPU TIME: 2545.721236 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.403076 GB ] [ VIRT MEM : 8.381866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.421429 s ] [ CPU TIME: 2545.875528 s ] <<<<< .. + +* Energy of state 1 -154.1024414178908 +* S^2 of state 1 0.2494581497775033E-11 +* Saved determinants 26836 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.993822 s ] [ CPU TIME: 2573.583671 s ] <<<<< .. + +* Number of generators 26729 + +.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.994237 s ] [ CPU TIME: 2573.613981 s ] <<<<< .. + +* Number of selectors 26729 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.1024414178908 + +.. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.021885 s ] [ CPU TIME: 2575.571742 s ] <<<<< .. + +* Number of generators 26729 + +.. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.032861 s ] [ CPU TIME: 2576.349561 s ] <<<<< .. + +* Number of selectors 26729 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 27359 +* Number of fragmented tasks 315 +* Number of threads for PT2 72 +* Memory (Gb) 0.2941889458522201 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2005249603 0.944E-03 0.4541410597 0.0227518725 6.3675 + 14 -154.2001032154 0.287E-03 0.4522258285 0.0226580510 8.0031 + 20 -154.2001715695 0.223E-03 0.4528424111 0.0226622569 9.2262 + 27 -154.2001511248 0.169E-03 0.4527381001 0.0226560719 10.6286 +========== ================= =========== =============== =============== ================= + n_d = 26836 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.122988 s ] [ CPU TIME: 3430.492225 s ] <<<<< .. + +* Number of generators 26729 + +.. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.123340 s ] [ CPU TIME: 3430.517889 s ] <<<<< .. + +* Number of selectors 26729 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8272287133127297 + +Summary at N_det = 26836 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10244142 +# PT2 -0.09771805 0.00014758 +# rPT2 -0.09555274 0.00014431 +# +# E+PT2 -154.20015946 0.00014758 +# E+rPT2 -154.19799416 0.00014431 +# ============ ============================= + + N_det = 26836 + N_states = 1 + N_sop = 5133 + + * State 1 + < S^2 > = 2.494581497775033E-012 + E = -154.102441417891 + Variance = 0.452696631894412 + PT norm = 0.150535110807350 + PT2 = -9.771804621167303E-002 + rPT2 = -9.555274274734880E-002 + E+PT2 = -154.200159464102 +/- 1.475830409383723E-004 + E+rPT2 = -154.197994160638 +/- 1.443127947330077E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.359702502954 + Vee = 148.675879197505 + Vecp = 0.000000000000000E+000 + T = 154.057912080606 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1200 -154.21050184 + -0.1592 -154.20769888 + -0.2071 -154.20716940 + -0.2555 -154.20625304 + -0.3013 -154.20577865 + -0.3443 -154.20534874 + -0.3789 -154.20468626 + =========== =================== + +* Number of unique alpha determinants 10023 +* Number of unique beta determinants 10023 + +.. >>>>> [ RES MEM : 1.682457 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.456598 s ] [ CPU TIME: 3454.132666 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 53686 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1009326279163361 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1024428945 0.000001 0.440E-02 + 2 -154.1172483780 0.000001 0.550E-03 + 3 -154.1178562036 0.000001 0.109E-03 + 4 -154.1179933033 0.000001 0.241E-04 + 5 -154.1180330229 0.000000 0.304E-05 + 6 -154.1180389045 0.000000 0.308E-06 + 7 -154.1180396822 0.000000 0.367E-07 + 8 -154.1180397656 0.000000 0.481E-08 + 9 -154.1180397754 0.000000 0.507E-09 + 10 -154.1180397765 0.000000 0.488E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.746910 GB ] [ VIRT MEM : 8.690834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.996442 s ] [ CPU TIME: 3564.719394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.720612 GB ] [ VIRT MEM : 8.654205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.000344 s ] [ CPU TIME: 3565.000333 s ] <<<<< .. + +* Energy of state 1 -154.1180397765466 +* S^2 of state 1 0.1129514461061826E-09 +* Saved determinants 53686 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.867879 s ] [ CPU TIME: 3604.168923 s ] <<<<< .. + +* Number of generators 53274 + +.. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.868298 s ] [ CPU TIME: 3604.199414 s ] <<<<< .. + +* Number of selectors 53274 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.1180397765466 + +.. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.890139 s ] [ CPU TIME: 3605.745281 s ] <<<<< .. + +* Number of generators 53274 + +.. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.890550 s ] [ CPU TIME: 3605.775211 s ] <<<<< .. + +* Number of selectors 53274 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 58303 +* Number of fragmented tasks 3725 +* Number of threads for PT2 72 +* Memory (Gb) 0.5850879176706075 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2033933269 0.247E-03 0.4146916283 0.0187846127 4.9866 + 4 -154.2028410833 0.620E-03 0.4113006332 0.0186899342 6.1060 + 6 -154.2025515296 0.477E-03 0.4096167478 0.0186306577 7.3765 + 8 -154.2019419529 0.501E-03 0.4074133519 0.0184755184 8.6130 + 10 -154.2021782738 0.417E-03 0.4077627666 0.0185578335 9.7900 + 14 -154.2023676385 0.369E-03 0.4085197804 0.0186023339 10.9658 + 19 -154.2025810285 0.334E-03 0.4097286108 0.0186395500 12.6888 + 23 -154.2026003444 0.298E-03 0.4097931346 0.0186420143 13.7829 + 27 -154.2026502686 0.261E-03 0.4100384774 0.0186516474 14.8337 + 30 -154.2024528508 0.254E-03 0.4089422803 0.0186178874 16.4949 + 34 -154.2023483559 0.239E-03 0.4085764444 0.0185911995 17.7315 + 39 -154.2023124056 0.220E-03 0.4082644141 0.0185882956 18.7865 + 42 -154.2023847392 0.203E-03 0.4086700989 0.0186014860 20.2115 + 49 -154.2022819719 0.165E-03 0.4081765591 0.0185794658 21.2818 + 55 -154.2023162164 0.146E-03 0.4083042976 0.0185877850 22.4665 +========== ================= =========== =============== =============== ================= + n_d = 53686 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.966286 s ] [ CPU TIME: 5243.124570 s ] <<<<< .. + +* Number of generators 53274 + +.. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.966711 s ] [ CPU TIME: 5243.154615 s ] <<<<< .. + +* Number of selectors 53274 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8510692962057624 + +Summary at N_det = 53686 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11803978 +# PT2 -0.08432954 0.00013819 +# rPT2 -0.08278977 0.00013567 +# +# E+PT2 -154.20236931 0.00013819 +# E+rPT2 -154.20082954 0.00013567 +# ============ ============================= + + N_det = 53686 + N_states = 1 + N_sop = 9012 + + * State 1 + < S^2 > = 1.129514461061826E-010 + E = -154.118039776547 + Variance = 0.408559543258100 + PT norm = 0.136376593569513 + PT2 = -8.432953699288084E-002 + rPT2 = -8.278976531086110E-002 + E+PT2 = -154.202369313539 +/- 1.381884628363958E-004 + E+rPT2 = -154.200829541857 +/- 1.356652818793453E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.381830741824 + Vee = 148.656824285766 + Vecp = 0.000000000000000E+000 + T = 154.083496872560 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0956 -154.21922184 + -0.1200 -154.21359174 + -0.1592 -154.21000762 + -0.2071 -154.20878880 + -0.2555 -154.20768806 + -0.3013 -154.20706442 + -0.3443 -154.20655079 + =========== =================== + +* Number of unique beta determinants 18492 +* Number of unique alpha determinants 18492 + +.. >>>>> [ RES MEM : 2.097244 GB ] [ VIRT MEM : 8.941547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.464861 s ] [ CPU TIME: 5278.580179 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 107409 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1971989907324314 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1180400075 0.000000 0.277E-02 + 2 -154.1274473532 0.000001 0.525E-03 + 3 -154.1278641700 0.000000 0.959E-04 + 4 -154.1280213729 0.000000 0.272E-04 + 5 -154.1280840539 0.000001 0.440E-05 + 6 -154.1280947763 0.000001 0.600E-06 + 7 -154.1280962385 0.000000 0.763E-07 + 8 -154.1280964072 0.000000 0.102E-07 + 9 -154.1280964292 0.000000 0.135E-08 + 10 -154.1280964318 0.000000 0.150E-09 + 11 -154.1280964321 0.000000 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.175259 GB ] [ VIRT MEM : 9.033699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.243794 s ] [ CPU TIME: 5619.016130 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.117706 GB ] [ VIRT MEM : 8.960938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.252126 s ] [ CPU TIME: 5619.615766 s ] <<<<< .. + +* Energy of state 1 -154.1280964321479 +* S^2 of state 1 0.2705967187315250E-10 +* Saved determinants 107409 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.728836 s ] [ CPU TIME: 5672.794737 s ] <<<<< .. + +* Number of generators 106408 + +.. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.729371 s ] [ CPU TIME: 5672.834166 s ] <<<<< .. + +* Number of selectors 106408 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* PT2 Energy denominator -154.1280964321479 + +.. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.773307 s ] [ CPU TIME: 5675.988524 s ] <<<<< .. + +* Number of generators 106408 + +.. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.773862 s ] [ CPU TIME: 5676.028737 s ] <<<<< .. + +* Number of selectors 106408 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 +* Number of tasks 117360 +* Number of fragmented tasks 4148 +* Number of threads for PT2 72 +* Memory (Gb) 1.167098753750324 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2051448787 0.467E-03 0.3862821225 0.0163067055 8.6542 + 5 -154.2040882440 0.756E-03 0.3806396762 0.0161032065 10.4216 + 6 -154.2037667534 0.709E-03 0.3789412515 0.0160391586 11.4953 + 7 -154.2036359220 0.613E-03 0.3778702935 0.0160261369 12.5752 + 9 -154.2036631945 0.482E-03 0.3776729190 0.0160485739 14.7114 + 14 -154.2033322770 0.332E-03 0.3760751662 0.0159831642 16.5264 + 18 -154.2033653157 0.255E-03 0.3760399506 0.0159945557 18.4563 + 23 -154.2032690288 0.260E-03 0.3753423971 0.0159797928 19.7720 + 24 -154.2033416008 0.248E-03 0.3757693696 0.0159916406 20.8345 + 28 -154.2034675735 0.232E-03 0.3767399342 0.0160037366 22.5852 + 31 -154.2034003951 0.219E-03 0.3764745115 0.0159883129 24.1122 + 34 -154.2034577153 0.203E-03 0.3765802821 0.0160079307 25.8282 + 40 -154.2035694418 0.192E-03 0.3772572538 0.0160276509 27.0242 + 41 -154.2036286182 0.197E-03 0.3776261526 0.0160368550 28.5297 + 47 -154.2036028482 0.172E-03 0.3776946837 0.0160256275 30.1962 + 54 -154.2037499517 0.166E-03 0.3786198453 0.0160497025 31.5853 + 61 -154.2036553004 0.155E-03 0.3780815276 0.0160317833 32.6111 + 68 -154.2036802403 0.149E-03 0.3782601971 0.0160353229 33.9733 + 74 -154.2036885387 0.142E-03 0.3784361171 0.0160327006 35.7715 + 82 -154.2036907898 0.141E-03 0.3784164273 0.0160347035 36.9633 + 86 -154.2037519708 0.138E-03 0.3786985379 0.0160479630 38.4894 +========== ================= =========== =============== =============== ================= + n_d = 107409 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.676320 s ] [ CPU TIME: 8436.433933 s ] <<<<< .. + +* Number of generators 106408 + +.. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.677337 s ] [ CPU TIME: 8436.506794 s ] <<<<< .. + +* Number of selectors 106408 +* Number of comb teeth 100 +* pt2_n_tasks_max 11 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8665084221384769 + +Summary at N_det = 107409 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12809643 +# PT2 -0.07562842 0.00013687 +# rPT2 -0.07443434 0.00013471 +# +# E+PT2 -154.20372486 0.00013687 +# E+rPT2 -154.20253077 0.00013471 +# ============ ============================= + + N_det = 107409 + N_states = 1 + N_sop = 15078 + + * State 1 + < S^2 > = 2.705967187315250E-011 + E = -154.128096432148 + Variance = 0.378562415160672 + PT norm = 0.126657536504348 + PT2 = -7.562842476389184E-002 + rPT2 = -7.443433930074263E-002 + E+PT2 = -154.203724856912 +/- 1.368687971000579E-004 + E+rPT2 = -154.202530771449 +/- 1.347077969009115E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.388016956637 + Vee = 148.634011536483 + Vecp = 0.000000000000000E+000 + T = 154.102439181054 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0828 -154.21768618 + -0.0956 -154.21860307 + -0.1200 -154.21480937 + -0.1592 -154.21139493 + -0.2071 -154.20994393 + -0.2555 -154.20877621 + -0.3013 -154.20808395 + =========== =================== + +* Number of unique beta determinants 32987 +* Number of unique alpha determinants 32987 + +.. >>>>> [ RES MEM : 2.684925 GB ] [ VIRT MEM : 9.368351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.656333 s ] [ CPU TIME: 8506.290093 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 214852 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3825107365846634 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1280965760 0.000000 0.203E-02 + 2 -154.1354799598 0.000000 0.325E-03 + 3 -154.1357242040 0.000000 0.511E-04 + 4 -154.1358137598 0.000001 0.141E-04 + 5 -154.1358552458 0.000001 0.503E-05 + 6 -154.1358667175 0.000000 0.152E-05 + 7 -154.1358701377 0.000000 0.321E-06 + 8 -154.1358708560 0.000000 0.467E-07 + 9 -154.1358709667 0.000000 0.667E-08 + 10 -154.1358709817 0.000000 0.839E-09 + 11 -154.1358709839 0.000000 0.108E-09 + 12 -154.1358709841 0.000000 0.125E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.950523 GB ] [ VIRT MEM : 9.654163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.326094 s ] [ CPU TIME: 9243.004957 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.825771 GB ] [ VIRT MEM : 9.509624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.342485 s ] [ CPU TIME: 9244.183031 s ] <<<<< .. + +* Energy of state 1 -154.1358709841104 +* S^2 of state 1 0.6106098105374277E-11 +* Saved determinants 214852 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.965478 s ] [ CPU TIME: 9310.707614 s ] <<<<< .. + +* Number of generators 212342 + +.. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.966288 s ] [ CPU TIME: 9310.763900 s ] <<<<< .. + +* Number of selectors 212342 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* PT2 Energy denominator -154.1358709841104 + +.. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.094659 s ] [ CPU TIME: 9319.921245 s ] <<<<< .. + +* Number of generators 212342 + +.. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.095500 s ] [ CPU TIME: 9319.982961 s ] <<<<< .. + +* Number of selectors 212342 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 +* Number of tasks 232034 +* Number of fragmented tasks 4530 +* Number of threads for PT2 72 +* Memory (Gb) 2.331115746274591 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2055984186 0.177E-02 0.3623194602 0.0141961416 13.1424 + 4 -154.2063128645 0.155E-02 0.3646409219 0.0143907502 15.8839 + 5 -154.2055832337 0.141E-02 0.3596180519 0.0142928927 17.8044 + 6 -154.2055327484 0.114E-02 0.3588981250 0.0142995661 19.3405 + 7 -154.2053845997 0.948E-03 0.3575387007 0.0142868886 21.0324 + 9 -154.2052543877 0.875E-03 0.3568258546 0.0142634128 22.5934 + 11 -154.2050844454 0.743E-03 0.3555852757 0.0142406413 24.7179 + 14 -154.2051338002 0.564E-03 0.3560226721 0.0142421003 26.3114 + 17 -154.2053723322 0.476E-03 0.3573731744 0.0142865630 27.8044 + 20 -154.2051915432 0.417E-03 0.3558560359 0.0142743306 30.5074 + 24 -154.2053808541 0.380E-03 0.3565778341 0.0143218096 32.9044 + 28 -154.2053612829 0.329E-03 0.3562601854 0.0143244499 35.6716 + 32 -154.2053585527 0.280E-03 0.3565350209 0.0143148420 37.9094 + 35 -154.2052092529 0.273E-03 0.3558484975 0.0142838014 40.7764 + 42 -154.2050833264 0.262E-03 0.3553486314 0.0142537945 43.4234 + 43 -154.2051445670 0.255E-03 0.3557854520 0.0142624465 44.7526 + 51 -154.2048834347 0.246E-03 0.3544713079 0.0142092643 45.8514 + 54 -154.2048262898 0.236E-03 0.3541304411 0.0142004176 47.3774 + 60 -154.2047499168 0.230E-03 0.3538010294 0.0141828925 48.7546 + 62 -154.2048261945 0.218E-03 0.3541668796 0.0141998736 50.5075 + 71 -154.2047455336 0.200E-03 0.3538157523 0.0141814425 51.5898 + 77 -154.2047951935 0.195E-03 0.3541187736 0.0141897224 53.4419 + 80 -154.2049521466 0.215E-03 0.3549009038 0.0142226765 55.4647 + 89 -154.2049943954 0.199E-03 0.3553304988 0.0142246633 56.9024 + 92 -154.2050101857 0.193E-03 0.3554217683 0.0142274265 58.3864 + 103 -154.2049193316 0.173E-03 0.3549123882 0.0142102630 59.5054 + 109 -154.2049170618 0.172E-03 0.3548581151 0.0142114111 60.7627 + 120 -154.2049105230 0.156E-03 0.3548243800 0.0142098178 63.3200 + 124 -154.2049302592 0.155E-03 0.3548614381 0.0142166608 64.5877 + 131 -154.2048755933 0.152E-03 0.3545856425 0.0142057686 66.4114 + 142 -154.2049077814 0.144E-03 0.3547026185 0.0142137620 67.6005 + 147 -154.2048734301 0.143E-03 0.3545562244 0.0142060237 69.0754 + 154 -154.2048352479 0.139E-03 0.3542949853 0.0142002789 73.0414 + 167 -154.2048812168 0.131E-03 0.3544508080 0.0142121683 74.5264 + 177 -154.2048808155 0.126E-03 0.3544437417 0.0142126660 75.6084 + 181 -154.2049240818 0.125E-03 0.3547151129 0.0142195725 76.7577 + 190 -154.2049369950 0.116E-03 0.3547974137 0.0142216142 78.7682 + 201 -154.2049453779 0.110E-03 0.3548408095 0.0142229912 80.2295 + 215 -154.2049225842 0.105E-03 0.3547228841 0.0142184043 82.4792 +========== ================= =========== =============== =============== ================= + n_d = 214852 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.335645 s ] [ CPU TIME: 15237.470150 s ] <<<<< .. + +* Number of generators 212342 + +.. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.337183 s ] [ CPU TIME: 15237.579701 s ] <<<<< .. + +* Number of selectors 212342 +* Number of comb teeth 100 +* pt2_n_tasks_max 22 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8781860941262674 + +Summary at N_det = 214852 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13587098 +# PT2 -0.06906657 0.00010295 +# rPT2 -0.06809813 0.00010151 +# +# E+PT2 -154.20493755 0.00010295 +# E+rPT2 -154.20396911 0.00010151 +# ============ ============================= + + N_det = 214852 + N_states = 1 + N_sop = 23996 + + * State 1 + < S^2 > = 6.106098105374277E-012 + E = -154.135870984110 + Variance = 0.354804814101292 + PT norm = 0.119252776836703 + PT2 = -6.906656756790380E-002 + rPT2 = -6.809812877132707E-002 + E+PT2 = -154.204937551678 +/- 1.029503377362576E-004 + E+rPT2 = -154.203969112882 +/- 1.015067869026876E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.385771651430 + Vee = 148.609750744947 + Vecp = 0.000000000000000E+000 + T = 154.116680115421 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0744 -154.21942762 + -0.0828 -154.21845419 + -0.0956 -154.21869540 + -0.1200 -154.21566530 + -0.1592 -154.21244253 + -0.2071 -154.21087894 + -0.2555 -154.20967749 + =========== =================== + +* Number of unique beta determinants 58761 +* Number of unique alpha determinants 58761 + +.. >>>>> [ RES MEM : 3.213898 GB ] [ VIRT MEM : 9.630058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.868162 s ] [ CPU TIME: 15418.263408 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 429706 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7435912266373634 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1358710004 0.000000 0.155E-02 + 2 -154.1417502845 0.000000 0.184E-03 + 3 -154.1418980288 0.000000 0.216E-04 + 4 -154.1419356794 0.000000 0.309E-05 + 5 -154.1419458357 0.000000 0.103E-05 + 6 -154.1419488865 0.000000 0.398E-06 + 7 -154.1419497302 0.000000 0.805E-07 + 8 -154.1419499167 0.000000 0.117E-07 + 9 -154.1419499453 0.000000 0.148E-08 + 10 -154.1419499490 0.000000 0.195E-09 + 11 -154.1419499495 0.000000 0.244E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.565945 GB ] [ VIRT MEM : 10.038139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.935266 s ] [ CPU TIME: 16973.077581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.143555 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.987121 s ] [ CPU TIME: 16976.802675 s ] <<<<< .. + +* Energy of state 1 -154.1419499495447 +* S^2 of state 1 0.2034662335891914E-10 +* Saved determinants 429706 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.961503 s ] [ CPU TIME: 17074.985828 s ] <<<<< .. + +* Number of generators 423756 + +.. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.962791 s ] [ CPU TIME: 17075.079042 s ] <<<<< .. + +* Number of selectors 423756 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* PT2 Energy denominator -154.1419499495447 + +.. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250.170007 s ] [ CPU TIME: 17089.961142 s ] <<<<< .. + +* Number of generators 423756 + +.. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250.171248 s ] [ CPU TIME: 17090.050871 s ] <<<<< .. + +* Number of selectors 423756 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 +* Number of tasks 460313 +* Number of fragmented tasks 4788 +* Number of threads for PT2 72 +* Memory (Gb) 4.658754952698946 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2056831566 0.121E-02 0.3372056895 0.0127143997 27.2424 + 5 -154.2053539851 0.709E-03 0.3330496555 0.0127326468 31.5282 + 6 -154.2056001452 0.667E-03 0.3344400450 0.0127786467 36.0101 + 8 -154.2054936570 0.615E-03 0.3335909002 0.0127711112 39.0969 + 9 -154.2053617823 0.557E-03 0.3327537258 0.0127525554 43.1712 + 12 -154.2052184329 0.426E-03 0.3313634246 0.0127409000 44.5582 + 14 -154.2051004034 0.438E-03 0.3313921183 0.0126918787 46.5912 + 18 -154.2049359202 0.341E-03 0.3303034100 0.0126679601 50.3531 + 20 -154.2049160421 0.328E-03 0.3301400297 0.0126667346 52.8241 + 22 -154.2048736616 0.304E-03 0.3298451594 0.0126619894 54.3871 + 24 -154.2049097116 0.304E-03 0.3300644145 0.0126704576 57.3805 + 28 -154.2051521095 0.315E-03 0.3312569121 0.0127223514 61.6551 + 30 -154.2050584227 0.303E-03 0.3307962121 0.0127017972 62.9133 + 33 -154.2050900659 0.275E-03 0.3308618720 0.0127135732 65.8352 + 36 -154.2052240571 0.264E-03 0.3315276282 0.0127404843 70.1262 + 42 -154.2053083523 0.232E-03 0.3321480712 0.0127477979 72.1952 + 44 -154.2052985806 0.225E-03 0.3321345759 0.0127439368 73.6771 + 45 -154.2053157495 0.217E-03 0.3322419736 0.0127468787 75.4913 + 46 -154.2052992763 0.212E-03 0.3321626368 0.0127433738 76.7952 + 49 -154.2053171312 0.204E-03 0.3321139468 0.0127518464 78.1743 + 52 -154.2053560959 0.205E-03 0.3322838211 0.0127603717 80.7773 + 61 -154.2052539091 0.198E-03 0.3319424213 0.0127355330 84.1320 + 62 -154.2053104702 0.208E-03 0.3322770402 0.0127454502 86.2951 + 68 -154.2053329468 0.194E-03 0.3325429218 0.0127451346 88.0832 + 77 -154.2053072441 0.177E-03 0.3322314624 0.0127462431 89.1241 + 82 -154.2052790894 0.164E-03 0.3320761852 0.0127406178 90.8782 + 84 -154.2052839363 0.161E-03 0.3321075961 0.0127409816 93.5491 + 85 -154.2052977810 0.160E-03 0.3321453637 0.0127450927 95.8352 + 92 -154.2053109809 0.155E-03 0.3322933463 0.0127455657 96.9431 + 105 -154.2053222463 0.145E-03 0.3323798260 0.0127470512 98.5191 + 109 -154.2053615283 0.143E-03 0.3326363463 0.0127536186 101.5922 + 114 -154.2053415608 0.139E-03 0.3325608860 0.0127486592 104.1632 + 118 -154.2053449194 0.139E-03 0.3325929353 0.0127486784 106.6153 + 120 -154.2053291807 0.134E-03 0.3325376772 0.0127442161 107.6701 + 128 -154.2053111214 0.131E-03 0.3324342434 0.0127412276 113.0058 + 146 -154.2053339689 0.125E-03 0.3325444405 0.0127463719 114.9132 + 147 -154.2053486210 0.125E-03 0.3326253146 0.0127490628 116.3908 + 155 -154.2053819031 0.121E-03 0.3327504624 0.0127576283 117.4440 + 157 -154.2053921004 0.120E-03 0.3328076364 0.0127594871 122.2342 + 170 -154.2053874339 0.113E-03 0.3327986335 0.0127577324 123.2362 + 172 -154.2053892177 0.112E-03 0.3328169238 0.0127579972 126.2588 + 182 -154.2054221967 0.106E-03 0.3329650270 0.0127653915 127.7047 + 189 -154.2054800447 0.107E-03 0.3332256506 0.0127781075 128.7507 +========== ================= =========== =============== =============== ================= + n_d = 429706 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.615820 s ] [ CPU TIME: 26344.369701 s ] <<<<< .. + +* Number of generators 423756 + +.. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.617061 s ] [ CPU TIME: 26344.459675 s ] <<<<< .. + +* Number of selectors 423756 +* Number of comb teeth 100 +* pt2_n_tasks_max 43 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8878765903791728 + +Summary at N_det = 429706 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14194995 +# PT2 -0.06356686 0.00010520 +# rPT2 -0.06276437 0.00010387 +# +# E+PT2 -154.20551681 0.00010520 +# E+rPT2 -154.20471431 0.00010387 +# ============ ============================= + + N_det = 429706 + N_states = 1 + N_sop = 37826 + + * State 1 + < S^2 > = 2.034662335891914E-011 + E = -154.141949949545 + Variance = 0.333398888311344 + PT norm = 0.113074590874591 + PT2 = -6.356686197702167E-002 + rPT2 = -6.276436539345123E-002 + E+PT2 = -154.205516811522 +/- 1.052013305984195E-004 + E+rPT2 = -154.204714314938 +/- 1.038732218045198E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.389268115588 + Vee = 148.594616174678 + Vecp = 0.000000000000000E+000 + T = 154.129232184413 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0681 -154.21348338 + -0.0744 -154.21662696 + -0.0828 -154.21728701 + -0.0956 -154.21798111 + -0.1200 -154.21584233 + -0.1592 -154.21300189 + -0.2071 -154.21146568 + =========== =================== + +* Number of unique beta determinants 104562 +* Number of unique alpha determinants 104562 + +.. >>>>> [ RES MEM : 3.603008 GB ] [ VIRT MEM : 9.931061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.014985 s ] [ CPU TIME: 26793.576459 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 859423 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.448786612600088 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1419499717 0.000000 0.147E-02 + 2 -154.1475816717 0.000000 0.180E-03 + 3 -154.1477366942 0.000000 0.208E-04 + 4 -154.1477720806 0.000000 0.230E-05 + 5 -154.1477786203 0.000000 0.572E-06 + 6 -154.1477804446 0.000000 0.211E-06 + 7 -154.1477809879 0.000000 0.423E-07 + 8 -154.1477811001 0.000000 0.742E-08 + 9 -154.1477811181 0.000000 0.104E-08 + 10 -154.1477811207 0.000000 0.156E-09 + 11 -154.1477811210 0.000000 0.232E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.407818 GB ] [ VIRT MEM : 10.849056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.891525 s ] [ CPU TIME: 31223.964403 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.562672 GB ] [ VIRT MEM : 9.888107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.988035 s ] [ CPU TIME: 31228.358060 s ] <<<<< .. + +* Energy of state 1 -154.1477811210463 +* S^2 of state 1 0.3658491971334139E-10 +* Saved determinants 859423 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.936268 s ] [ CPU TIME: 31403.486941 s ] <<<<< .. + +* Number of generators 846652 + +.. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.938605 s ] [ CPU TIME: 31403.650539 s ] <<<<< .. + +* Number of selectors 846652 +* Number of comb teeth 100 +* pt2_n_tasks_max 85 +* PT2 Energy denominator -154.1477811210463 + +.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.451322 s ] [ CPU TIME: 31439.848752 s ] <<<<< .. + +* Number of generators 846652 + +.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 465.453496 s ] [ CPU TIME: 31440.003443 s ] <<<<< .. + +* Number of selectors 846652 +* Number of comb teeth 100 +* pt2_n_tasks_max 85 +* Number of tasks 912768 +* Number of fragmented tasks 5025 +* Number of threads for PT2 72 +* Memory (Gb) 9.253546700030565 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2077212257 0.203E-02 0.3216066856 0.0117585802 60.1400 + 4 -154.2067726712 0.178E-02 0.3147531920 0.0116326921 70.8849 + 6 -154.2062907957 0.117E-02 0.3127370406 0.0115162084 79.0599 + 7 -154.2061839149 0.101E-02 0.3118386399 0.0115060952 82.9349 + 9 -154.2058457086 0.811E-03 0.3105449849 0.0114172155 90.2611 + 12 -154.2060599389 0.637E-03 0.3117267727 0.0114577369 95.1965 + 14 -154.2061527097 0.565E-03 0.3127154277 0.0114590387 97.3619 + 15 -154.2060303522 0.538E-03 0.3118549697 0.0114414629 100.7519 + 18 -154.2060728492 0.497E-03 0.3123445646 0.0114403504 105.8290 + 19 -154.2060366259 0.471E-03 0.3122849905 0.0114281594 109.5629 + 20 -154.2059938000 0.447E-03 0.3119959550 0.0114227822 113.7676 + 24 -154.2060972943 0.403E-03 0.3122772288 0.0114547444 116.8459 + 27 -154.2061042937 0.402E-03 0.3123805566 0.0114503041 123.4879 + 29 -154.2062538893 0.418E-03 0.3134809917 0.0114690006 131.5979 + 32 -154.2061981511 0.380E-03 0.3132102230 0.0114576580 136.9829 + 34 -154.2061582743 0.365E-03 0.3132136177 0.0114426654 139.6428 + 40 -154.2061242239 0.310E-03 0.3128172807 0.0114432238 141.2417 + 41 -154.2061503437 0.303E-03 0.3128864778 0.0114509033 146.7929 + 42 -154.2060417201 0.306E-03 0.3123955780 0.0114273380 152.9364 + 43 -154.2060091395 0.300E-03 0.3121438304 0.0114233516 155.8269 + 47 -154.2060780764 0.282E-03 0.3124003419 0.0114393293 159.7858 + 48 -154.2060741152 0.265E-03 0.3123196357 0.0114408746 165.9059 + 54 -154.2060739129 0.250E-03 0.3123647215 0.0114396635 170.8559 + 63 -154.2059836179 0.241E-03 0.3118287837 0.0114234365 176.1350 + 69 -154.2060194938 0.236E-03 0.3121106632 0.0114273369 178.0799 + 71 -154.2060098138 0.224E-03 0.3120699812 0.0114246335 179.9339 + 75 -154.2060698213 0.217E-03 0.3123753327 0.0114365291 182.9729 + 78 -154.2060729426 0.212E-03 0.3124214475 0.0114362327 187.3959 + 82 -154.2060823800 0.207E-03 0.3125359772 0.0114371304 188.8922 + 89 -154.2060778450 0.197E-03 0.3125499921 0.0114342039 197.2809 + 105 -154.2060206456 0.172E-03 0.3123938361 0.0114176664 201.6559 + 111 -154.2060594578 0.163E-03 0.3125732483 0.0114263803 206.3289 + 118 -154.2060168078 0.157E-03 0.3123235508 0.0114187011 213.4789 + 128 -154.2060477469 0.148E-03 0.3125952424 0.0114217009 223.7479 + 144 -154.2061096889 0.138E-03 0.3129320186 0.0114327596 229.9339 + 156 -154.2060861758 0.139E-03 0.3127534129 0.0114294014 230.9449 + 160 -154.2060885602 0.137E-03 0.3127609499 0.0114297884 232.0569 + 161 -154.2060769087 0.135E-03 0.3127822813 0.0114244983 239.1952 + 171 -154.2060583623 0.135E-03 0.3126528291 0.0114216435 240.2612 + 172 -154.2060566552 0.134E-03 0.3126244667 0.0114218883 246.0929 + 186 -154.2061462001 0.129E-03 0.3130957432 0.0114396261 252.6599 + 195 -154.2061733456 0.126E-03 0.3131686920 0.0114468602 255.7901 + 198 -154.2061712650 0.125E-03 0.3131567878 0.0114464578 258.7010 + 203 -154.2061923053 0.123E-03 0.3132476562 0.0114512556 261.5719 + 218 -154.2061549015 0.114E-03 0.3130548586 0.0114437107 265.0845 + 219 -154.2061527556 0.113E-03 0.3130472952 0.0114431059 267.9943 + 221 -154.2061488823 0.114E-03 0.3130027096 0.0114431395 277.0039 + 248 -154.2061050001 0.107E-03 0.3127814804 0.0114344679 281.2718 + 267 -154.2060840491 0.103E-03 0.3126780022 0.0114301647 284.3274 + 276 -154.2061118078 0.103E-03 0.3128397331 0.0114350731 288.8265 + 297 -154.2060904837 0.967E-04 0.3127456695 0.0114305561 292.8393 + 299 -154.2060910534 0.960E-04 0.3127450333 0.0114307630 297.3833 + 313 -154.2060717664 0.934E-04 0.3126697284 0.0114261155 298.8029 + 317 -154.2060786365 0.930E-04 0.3127064623 0.0114273584 307.9648 +========== ================= =========== =============== =============== ================= + n_d = 859423 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 776.583975 s ] [ CPU TIME: 53452.815764 s ] <<<<< .. + +* Number of generators 846652 + +.. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 776.586129 s ] [ CPU TIME: 53452.970979 s ] <<<<< .. + +* Number of selectors 846652 +* Number of comb teeth 100 +* pt2_n_tasks_max 85 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8971567122309451 + +Summary at N_det = 859423 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14778112 +# PT2 -0.05830124 0.00008531 +# rPT2 -0.05764249 0.00008435 +# +# E+PT2 -154.20608236 0.00008531 +# E+rPT2 -154.20542361 0.00008435 +# ============ ============================= + + N_det = 859423 + N_states = 1 + N_sop = 60448 + + * State 1 + < S^2 > = 3.658491971334139E-011 + E = -154.147781121046 + Variance = 0.312718012706689 + PT norm = 0.106902890703465 + PT2 = -5.830124319716209E-002 + rPT2 = -5.764249165766090E-002 + E+PT2 = -154.206082364243 +/- 8.531018744838847E-005 + E+rPT2 = -154.205423612704 +/- 8.434625916427433E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.396552421726 + Vee = 148.582472993365 + Vecp = 0.000000000000000E+000 + T = 154.142828500364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0628 -154.21340618 + -0.0681 -154.21344368 + -0.0744 -154.21535500 + -0.0828 -154.21630315 + -0.0956 -154.21721583 + -0.1200 -154.21576982 + -0.1592 -154.21332466 + =========== =================== + +* Number of unique beta determinants 190414 +* Number of unique alpha determinants 190414 + +.. >>>>> [ RES MEM : 4.160686 GB ] [ VIRT MEM : 10.681629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 795.744946 s ] [ CPU TIME: 54788.809939 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1718859 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.842193644493818 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1477811269 0.000000 0.125E-02 + 2 -154.1527478651 0.000000 0.146E-03 + 3 -154.1528868234 0.000000 0.189E-04 + 4 -154.1529177764 0.000000 0.181E-05 + 5 -154.1529230708 0.000000 0.379E-06 + 6 -154.1529241964 0.000000 0.116E-06 + 7 -154.1529245199 0.000000 0.229E-07 + 8 -154.1529245818 0.000000 0.517E-08 + 9 -154.1529245941 0.000000 0.124E-08 + 10 -154.1529245969 0.000000 0.267E-09 + 11 -154.1529245975 0.000000 0.529E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.237198 GB ] [ VIRT MEM : 11.982323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1006.927489 s ] [ CPU TIME: 68589.676297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.546806 GB ] [ VIRT MEM : 10.060925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1007.136729 s ] [ CPU TIME: 68597.041806 s ] <<<<< .. + +* Energy of state 1 -154.1529245974854 +* S^2 of state 1 0.1747620902035134E-09 +* Saved determinants 1718859 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.845842 s ] [ CPU TIME: 68886.884123 s ] <<<<< .. + +* Number of generators 1689674 + +.. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.849986 s ] [ CPU TIME: 68887.182352 s ] <<<<< .. + +* Number of selectors 1689674 +* Number of comb teeth 100 +* pt2_n_tasks_max 169 +* PT2 Energy denominator -154.1529245974854 + +.. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1027.819436 s ] [ CPU TIME: 68951.286305 s ] <<<<< .. + +* Number of generators 1689674 + +.. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1027.823518 s ] [ CPU TIME: 68951.580115 s ] <<<<< .. + +* Number of selectors 1689674 +* Number of comb teeth 100 +* pt2_n_tasks_max 169 +* Number of tasks 1806650 +* Number of fragmented tasks 5263 +* Number of threads for PT2 72 +* Memory (Gb) 9.343500308617950 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2051827214 0.340E-03 0.2866779385 0.0099824894 150.0682 + 4 -154.2046056029 0.671E-03 0.2840875024 0.0098629778 159.0885 + 5 -154.2040905396 0.712E-03 0.2810391495 0.0097752952 175.0682 + 6 -154.2043202771 0.570E-03 0.2813767254 0.0098511104 182.8452 + 7 -154.2041898870 0.489E-03 0.2801896621 0.0098409614 207.6562 + 8 -154.2043525066 0.425E-03 0.2809981111 0.0098738540 215.2033 + 9 -154.2048887214 0.667E-03 0.2840137055 0.0099722959 226.2162 + 12 -154.2049504775 0.474E-03 0.2844557828 0.0099794491 238.0192 + 14 -154.2052541612 0.486E-03 0.2861294982 0.0100342280 244.2943 + 18 -154.2053640102 0.469E-03 0.2870998283 0.0100425176 256.6762 + 19 -154.2056763529 0.545E-03 0.2888979163 0.0100983904 262.1562 + 20 -154.2056417540 0.512E-03 0.2885093015 0.0100981847 291.7752 + 24 -154.2057197622 0.429E-03 0.2887746778 0.0101204742 296.4783 + 27 -154.2058147179 0.387E-03 0.2893284088 0.0101373386 303.4995 + 28 -154.2058323281 0.373E-03 0.2894826001 0.0101385168 319.4062 + 29 -154.2058673819 0.361E-03 0.2896554399 0.0101476152 328.3052 + 35 -154.2060351101 0.335E-03 0.2905563680 0.0101802269 333.6341 + 41 -154.2061102517 0.301E-03 0.2909284129 0.0101944323 355.2192 + 42 -154.2061010194 0.295E-03 0.2908556265 0.0101936776 365.2152 + 49 -154.2059788689 0.302E-03 0.2901150643 0.0101732599 383.3672 + 60 -154.2058621400 0.256E-03 0.2896323090 0.0101467249 384.9544 + 71 -154.2058939504 0.237E-03 0.2895578844 0.0101618714 393.7232 + 73 -154.2058703903 0.231E-03 0.2894334549 0.0101575745 395.2482 + 77 -154.2059723758 0.229E-03 0.2899794071 0.0101772225 416.4342 + 86 -154.2060488750 0.214E-03 0.2902792453 0.0101952942 419.3012 + 94 -154.2061023825 0.203E-03 0.2905141759 0.0102067517 426.5241 + 98 -154.2060847887 0.199E-03 0.2904631861 0.0102020269 435.1392 + 105 -154.2061487077 0.195E-03 0.2907914161 0.0102148621 437.6220 + 107 -154.2061715725 0.193E-03 0.2909064235 0.0102197394 445.8743 + 109 -154.2061529960 0.192E-03 0.2908149319 0.0102158800 448.6383 + 111 -154.2061510484 0.189E-03 0.2908396600 0.0102145572 451.9082 + 115 -154.2061178055 0.182E-03 0.2906861123 0.0102074216 472.3112 + 126 -154.2062255027 0.183E-03 0.2912861470 0.0102278177 485.2934 + 143 -154.2062885306 0.159E-03 0.2916888808 0.0102381628 486.4782 + 144 -154.2063021619 0.158E-03 0.2918261104 0.0102387036 488.5433 + 148 -154.2062805895 0.155E-03 0.2916458640 0.0102363813 490.5489 + 149 -154.2062912755 0.154E-03 0.2916927826 0.0102386762 494.2642 + 152 -154.2063084159 0.154E-03 0.2917681285 0.0102427410 499.5392 + 154 -154.2062915636 0.153E-03 0.2916727197 0.0102396441 506.4262 + 157 -154.2062983745 0.147E-03 0.2917449783 0.0102395288 516.8989 + 159 -154.2063073299 0.145E-03 0.2917645545 0.0102422489 518.3572 + 167 -154.2063439165 0.141E-03 0.2919815366 0.0102482150 520.4232 + 170 -154.2063945304 0.139E-03 0.2922169947 0.0102598223 527.0482 + 172 -154.2063980030 0.138E-03 0.2922542751 0.0102600325 534.0512 + 182 -154.2064036725 0.133E-03 0.2922865209 0.0102611401 537.4844 + 191 -154.2064004732 0.130E-03 0.2922022765 0.0102624687 541.5412 + 193 -154.2063730756 0.131E-03 0.2920725549 0.0102566020 546.3459 + 195 -154.2063727113 0.130E-03 0.2920804899 0.0102562781 556.2516 + 198 -154.2063817219 0.129E-03 0.2921613643 0.0102571348 559.6083 + 209 -154.2063152645 0.124E-03 0.2918314997 0.0102438167 562.4542 + 213 -154.2063417709 0.125E-03 0.2919662042 0.0102490608 565.8723 + 218 -154.2063639148 0.121E-03 0.2921027899 0.0102528879 572.9574 + 221 -154.2063410932 0.120E-03 0.2919754458 0.0102485550 576.5279 + 234 -154.2063606834 0.118E-03 0.2921028541 0.0102512763 609.1462 + 251 -154.2063641226 0.112E-03 0.2920989697 0.0102525887 612.7602 + 280 -154.2063586707 0.105E-03 0.2921010924 0.0102504038 623.5613 + 281 -154.2063592769 0.104E-03 0.2920961179 0.0102507345 629.4792 + 288 -154.2063666524 0.103E-03 0.2921240480 0.0102526262 633.8002 + 317 -154.2063329837 0.983E-04 0.2919636861 0.0102456972 643.5315 + 342 -154.2063206637 0.935E-04 0.2919608137 0.0102415502 651.6477 + 359 -154.2063090076 0.905E-04 0.2918863312 0.0102395551 660.2079 + 368 -154.2062887190 0.887E-04 0.2918123842 0.0102347208 663.2042 + 378 -154.2062711389 0.871E-04 0.2917064682 0.0102318525 668.5973 + 388 -154.2062639678 0.860E-04 0.2916318267 0.0102315320 678.3988 +========== ================= =========== =============== =============== ================= + n_d = 1718859 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1712.423258 s ] [ CPU TIME: 117212.072456 s ] <<<<< .. + +* Number of generators 1689674 + +.. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1712.427229 s ] [ CPU TIME: 117212.358209 s ] <<<<< .. + +* Number of selectors 1689674 +* Number of comb teeth 100 +* pt2_n_tasks_max 169 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9057996750758056 + +Summary at N_det = 1718859 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15292460 +# PT2 -0.05337011 0.00008417 +# rPT2 -0.05282932 0.00008331 +# +# E+PT2 -154.20629470 0.00008417 +# E+rPT2 -154.20575392 0.00008331 +# ============ ============================= + + N_det = 1718859 + N_states = 1 + N_sop = 95134 + + * State 1 + < S^2 > = 1.747620902035134E-010 + E = -154.152924597485 + Variance = 0.291830848052941 + PT norm = 0.101175158426676 + PT2 = -5.337010743155268E-002 + rPT2 = -5.282932466256033E-002 + E+PT2 = -154.206294704917 +/- 8.416553298035071E-005 + E+rPT2 = -154.205753922148 +/- 8.331270970212882E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.401436336489 + Vee = 148.570148352223 + Vecp = 0.000000000000000E+000 + T = 154.154893579828 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0576 -154.20937940 + -0.0628 -154.21136065 + -0.0681 -154.21217090 + -0.0744 -154.21387182 + -0.0828 -154.21504767 + -0.0956 -154.21619323 + -0.1200 -154.21538319 + =========== =================== + +* Number of unique beta determinants 352762 +* Number of unique alpha determinants 352762 + +.. >>>>> [ RES MEM : 3.820583 GB ] [ VIRT MEM : 10.630772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1772.210163 s ] [ CPU TIME: 121367.551923 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3437753 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.601397808641195 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1529245978 0.000000 0.837E-03 + 2 -154.1564887181 0.000000 0.735E-04 + 3 -154.1565749297 0.000000 0.115E-04 + 4 -154.1565909892 0.000000 0.804E-06 + 5 -154.1565933020 0.000000 0.167E-06 + 6 -154.1565937460 0.000000 0.461E-07 + 7 -154.1565938967 0.000000 0.159E-07 + 8 -154.1565939443 0.000000 0.387E-08 + 9 -154.1565939537 0.000000 0.795E-09 + 10 -154.1565939556 0.000000 0.140E-09 + 11 -154.1565939559 0.000000 0.257E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.046970 GB ] [ VIRT MEM : 15.322250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2412.863041 s ] [ CPU TIME: 164872.333552 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.666218 GB ] [ VIRT MEM : 11.479465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2413.217948 s ] [ CPU TIME: 164879.103067 s ] <<<<< .. + +* Energy of state 1 -154.1565939559148 +* S^2 of state 1 0.2508575705600743E-10 +* Saved determinants 3437753 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2451.810026 s ] [ CPU TIME: 165396.060523 s ] <<<<< .. + +* Number of generators 3366253 + +.. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2451.817790 s ] [ CPU TIME: 165396.618956 s ] <<<<< .. + +* Number of selectors 3366253 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 +* PT2 Energy denominator -154.1565939559148 + +.. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2453.877672 s ] [ CPU TIME: 165508.003726 s ] <<<<< .. + +* Number of generators 3366253 + +.. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2453.885272 s ] [ CPU TIME: 165508.551237 s ] <<<<< .. + +* Number of selectors 3366253 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 +* Number of tasks 3569320 +* Number of fragmented tasks 5415 +* Number of threads for PT2 72 +* Memory (Gb) 9.523152825646102 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2062166205 0.180E-02 0.2758806841 0.0093495287 334.9600 + 4 -154.2070151547 0.148E-02 0.2807159382 0.0094874189 375.5220 + 5 -154.2068506651 0.109E-02 0.2800830017 0.0094448479 429.7392 + 6 -154.2072362507 0.961E-03 0.2810654819 0.0095579223 437.6640 + 8 -154.2074624570 0.680E-03 0.2815114344 0.0096254188 463.5380 + 9 -154.2074612644 0.613E-03 0.2814986343 0.0096249111 528.3180 + 11 -154.2074754447 0.656E-03 0.2817017116 0.0096215370 547.9100 + 12 -154.2072598160 0.629E-03 0.2802794241 0.0095902964 568.9240 + 17 -154.2070424816 0.492E-03 0.2793420633 0.0095414529 603.8820 + 19 -154.2068477693 0.461E-03 0.2782402729 0.0095076957 608.9910 + 20 -154.2066857103 0.445E-03 0.2774353304 0.0094741846 617.3494 + 22 -154.2066280342 0.394E-03 0.2768190818 0.0094750539 645.1660 + 23 -154.2066873022 0.379E-03 0.2771397115 0.0094857553 677.5002 + 28 -154.2069023407 0.335E-03 0.2779269934 0.0095388419 704.6750 + 29 -154.2068900683 0.323E-03 0.2778423933 0.0095373208 730.0240 + 30 -154.2068131399 0.313E-03 0.2775220594 0.0095208373 743.3294 + 32 -154.2068087976 0.295E-03 0.2774816421 0.0095207387 750.7631 + 33 -154.2068667949 0.296E-03 0.2778871305 0.0095281696 803.9860 + 40 -154.2068428002 0.262E-03 0.2779642711 0.0095208472 821.3964 + 41 -154.2068163531 0.260E-03 0.2777884102 0.0095169916 831.4407 + 45 -154.2068423821 0.258E-03 0.2778722511 0.0095246114 850.9268 + 54 -154.2068595156 0.241E-03 0.2780886582 0.0095230728 859.8445 + 60 -154.2067707134 0.237E-03 0.2775470057 0.0095074306 876.6010 + 62 -154.2067489388 0.230E-03 0.2775380800 0.0094997616 879.1193 + 67 -154.2066998135 0.216E-03 0.2771382904 0.0094955401 886.2580 + 73 -154.2066553813 0.212E-03 0.2769762656 0.0094842192 899.7514 + 75 -154.2066885264 0.207E-03 0.2771481657 0.0094909175 904.1390 + 77 -154.2066552221 0.201E-03 0.2768769967 0.0094880243 926.0840 + 82 -154.2066426688 0.195E-03 0.2768783588 0.0094833314 939.0856 + 84 -154.2066312848 0.191E-03 0.2767968499 0.0094814757 950.2696 + 86 -154.2066912196 0.192E-03 0.2770875017 0.0094941546 953.7331 + 87 -154.2066839196 0.192E-03 0.2770897017 0.0094912228 958.8340 + 91 -154.2066035939 0.193E-03 0.2766800398 0.0094748811 988.0607 + 104 -154.2066062539 0.175E-03 0.2766483399 0.0094767122 1000.5560 + 105 -154.2065919096 0.174E-03 0.2765622804 0.0094741141 1006.9335 + 107 -154.2065730261 0.174E-03 0.2764249347 0.0094713941 1008.6721 + 109 -154.2066268722 0.176E-03 0.2766719012 0.0094830246 1018.2044 + 113 -154.2066276343 0.173E-03 0.2765977763 0.0094854651 1022.3979 + 114 -154.2066438378 0.172E-03 0.2767212106 0.0094875735 1026.0931 + 115 -154.2066654937 0.172E-03 0.2768662375 0.0094907343 1032.0970 + 118 -154.2066403583 0.168E-03 0.2766856095 0.0094872202 1036.7640 + 122 -154.2066200383 0.161E-03 0.2765832976 0.0094829758 1055.5458 + 125 -154.2066105920 0.161E-03 0.2765245539 0.0094811970 1066.6461 + 126 -154.2066014735 0.160E-03 0.2764831320 0.0094791556 1083.7477 + 132 -154.2066079908 0.154E-03 0.2765296161 0.0094797571 1089.9045 + 136 -154.2066537316 0.152E-03 0.2768159195 0.0094875018 1093.2430 + 138 -154.2066328499 0.151E-03 0.2767229950 0.0094829640 1099.6482 + 143 -154.2066169675 0.144E-03 0.2766998234 0.0094774023 1105.4750 + 146 -154.2066050853 0.142E-03 0.2766448025 0.0094752000 1111.6765 + 147 -154.2065945322 0.140E-03 0.2766310699 0.0094719718 1125.6290 + 153 -154.2065623271 0.137E-03 0.2764294835 0.0094665972 1133.9681 + 154 -154.2065765957 0.137E-03 0.2765054534 0.0094692602 1136.6014 + 156 -154.2065670611 0.138E-03 0.2764887511 0.0094659118 1149.2088 + 160 -154.2066046503 0.137E-03 0.2766841896 0.0094732880 1175.4951 + 170 -154.2066760276 0.136E-03 0.2770560846 0.0094872201 1190.5780 + 171 -154.2066810718 0.135E-03 0.2770806167 0.0094881688 1203.2720 + 172 -154.2066822996 0.134E-03 0.2770960822 0.0094882514 1212.9651 + 182 -154.2066564215 0.130E-03 0.2769713412 0.0094827965 1218.3641 + 190 -154.2066250737 0.125E-03 0.2768021635 0.0094770983 1220.2958 + 197 -154.2066258701 0.123E-03 0.2767946411 0.0094775779 1223.9940 + 198 -154.2066341546 0.120E-03 0.2768782313 0.0094780448 1234.8493 + 201 -154.2066307047 0.119E-03 0.2768603731 0.0094774555 1242.1600 + 207 -154.2066535674 0.116E-03 0.2770343767 0.0094807244 1253.5431 + 215 -154.2066661477 0.113E-03 0.2771134547 0.0094823824 1259.8780 + 216 -154.2066838357 0.114E-03 0.2772220099 0.0094852897 1262.0136 + 217 -154.2066917340 0.114E-03 0.2772642049 0.0094870361 1264.9383 + 224 -154.2067331937 0.112E-03 0.2774921162 0.0094947160 1276.8901 + 228 -154.2067784982 0.111E-03 0.2776982536 0.0095043199 1287.4760 + 229 -154.2067905898 0.111E-03 0.2777699801 0.0095063771 1293.2690 + 242 -154.2067525438 0.109E-03 0.2776107541 0.0094980483 1304.5250 + 247 -154.2067341831 0.109E-03 0.2775017583 0.0094948692 1308.9510 + 251 -154.2067259050 0.109E-03 0.2774536270 0.0094933771 1319.6467 + 255 -154.2067311976 0.109E-03 0.2774772426 0.0094945380 1331.4200 + 263 -154.2067086082 0.107E-03 0.2773895394 0.0094891675 1333.9291 + 264 -154.2067076850 0.107E-03 0.2773834318 0.0094890041 1344.9170 + 267 -154.2067142050 0.106E-03 0.2774015270 0.0094907768 1346.2526 + 272 -154.2067044139 0.106E-03 0.2773559015 0.0094884427 1352.3895 + 280 -154.2067156654 0.105E-03 0.2774142022 0.0094905716 1362.3072 + 288 -154.2067221876 0.107E-03 0.2774253470 0.0094924494 1386.1640 + 299 -154.2067370582 0.106E-03 0.2775142620 0.0094951235 1399.3160 + 312 -154.2067510299 0.104E-03 0.2775707751 0.0094982839 1404.2010 + 317 -154.2067415837 0.103E-03 0.2775235330 0.0094963785 1407.7740 + 320 -154.2067449432 0.102E-03 0.2775540743 0.0094966422 1411.5331 + 328 -154.2067558562 0.992E-04 0.2776104279 0.0094988123 1419.9895 + 329 -154.2067457281 0.994E-04 0.2775568903 0.0094968482 1432.1007 + 331 -154.2067449543 0.990E-04 0.2775496624 0.0094968057 1439.7333 + 359 -154.2067069215 0.928E-04 0.2773835002 0.0094885678 1448.1510 + 361 -154.2066943954 0.927E-04 0.2773123326 0.0094862462 1453.7632 + 374 -154.2066920133 0.904E-04 0.2772851716 0.0094863850 1460.5574 + 380 -154.2067020817 0.897E-04 0.2773385378 0.0094883615 1466.7634 + 387 -154.2066884739 0.909E-04 0.2772862350 0.0094852012 1469.0510 + 398 -154.2066906953 0.893E-04 0.2773051404 0.0094854344 1471.2422 + 403 -154.2066922825 0.883E-04 0.2773160424 0.0094856044 1480.5075 +========== ================= =========== =============== =============== ================= + n_d = 3437753 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3946.811618 s ] [ CPU TIME: 269428.147083 s ] <<<<< .. + +* Number of generators 3366253 + +.. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3946.819219 s ] [ CPU TIME: 269428.154610 s ] <<<<< .. + +* Number of selectors 3366253 +* Number of comb teeth 100 +* pt2_n_tasks_max 337 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9115989446474393 + +Summary at N_det = 3437753 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15659396 +# PT2 -0.05008798 0.00008832 +# rPT2 -0.04961742 0.00008749 +# +# E+PT2 -154.20668194 0.00008832 +# E+rPT2 -154.20621138 0.00008749 +# ============ ============================= + + N_det = 3437753 + N_states = 1 + N_sop = 149505 + + * State 1 + < S^2 > = 2.508575705600743E-011 + E = -154.156593955915 + Variance = 0.277257021345520 + PT norm = 9.738448452954335E-002 + PT2 = -5.008798297663742E-002 + rPT2 = -4.961742433261171E-002 + E+PT2 = -154.206681938891 +/- 8.831831105801973E-005 + E+rPT2 = -154.206211380247 +/- 8.748859218685882E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.406315464092 + Vee = 148.562587351815 + Vecp = 0.000000000000000E+000 + T = 154.163664349410 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0528 -154.21327819 + -0.0576 -154.21091050 + -0.0628 -154.21158404 + -0.0681 -154.21208832 + -0.0744 -154.21338889 + -0.0828 -154.21445071 + -0.0956 -154.21557361 + =========== =================== + +* Number of unique beta determinants 605012 +* Number of unique alpha determinants 605012 + +.. >>>>> [ RES MEM : 6.022102 GB ] [ VIRT MEM : 13.294186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4151.635218 s ] [ CPU TIME: 283594.982728 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6875509 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.90574697032571 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1565939561 0.000000 0.763E-03 + 2 -154.1600468795 0.000000 0.618E-04 + 3 -154.1601186688 0.000000 0.996E-05 + 4 -154.1601305739 0.000000 0.498E-06 + 5 -154.1601319311 0.000000 0.118E-06 + 6 -154.1601321869 0.000000 0.253E-07 + 7 -154.1601322636 0.000000 0.759E-08 + 8 -154.1601322862 0.000000 0.190E-08 + 9 -154.1601322905 0.000000 0.322E-09 + 10 -154.1601322913 0.000000 0.663E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.629295 GB ] [ VIRT MEM : 21.132580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6166.646382 s ] [ CPU TIME: 422375.123689 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.970047 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6167.384498 s ] [ CPU TIME: 422382.312824 s ] <<<<< .. + +* Energy of state 1 -154.1601322913412 +* S^2 of state 1 0.1947342017763386E-10 +* Saved determinants 6875509 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6244.888521 s ] [ CPU TIME: 423367.444892 s ] <<<<< .. + +* Number of generators 6727628 + +.. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6244.903446 s ] [ CPU TIME: 423368.517459 s ] <<<<< .. + +* Number of selectors 6727628 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1601322913412 + +.. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6249.355789 s ] [ CPU TIME: 423584.383686 s ] <<<<< .. + +* Number of generators 6727628 + +.. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6249.369955 s ] [ CPU TIME: 423584.397763 s ] <<<<< .. + +* Number of selectors 6727628 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6954090 +* Number of fragmented tasks 5484 +* Number of threads for PT2 72 +* Memory (Gb) 9.872049732357263 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2062297207 0.268E-02 0.2573061135 0.0086666717 517.0047 + 4 -154.2070078375 0.198E-02 0.2618408890 0.0087932472 610.2916 + 5 -154.2065838666 0.153E-02 0.2588118027 0.0087372932 649.7802 + 6 -154.2063065374 0.122E-02 0.2572986895 0.0086880675 785.3587 + 7 -154.2066474147 0.108E-02 0.2596034322 0.0087382332 804.0495 + 8 -154.2073306495 0.117E-02 0.2632777222 0.0088677022 884.4510 + 9 -154.2076681149 0.113E-02 0.2651238176 0.0089294980 908.1098 + 10 -154.2072074201 0.109E-02 0.2624214110 0.0088491978 919.2679 + 12 -154.2074512388 0.847E-03 0.2637544968 0.0088965212 967.9389 + 14 -154.2075345945 0.735E-03 0.2648063496 0.0088936106 1018.8962 + 15 -154.2074436014 0.689E-03 0.2642829978 0.0088781057 1042.3018 + 17 -154.2075605033 0.606E-03 0.2649180056 0.0089001226 1052.5897 + 18 -154.2075204032 0.561E-03 0.2647153670 0.0088924955 1093.9561 + 19 -154.2076445868 0.545E-03 0.2653313631 0.0089183394 1122.1597 + 20 -154.2075373252 0.528E-03 0.2647714519 0.0088976829 1175.9765 + 21 -154.2075364089 0.492E-03 0.2647832243 0.0088980855 1187.8926 + 23 -154.2075709572 0.448E-03 0.2647338537 0.0089127702 1193.1249 + 24 -154.2074220566 0.452E-03 0.2638469418 0.0088856423 1221.7058 + 27 -154.2073910474 0.410E-03 0.2636556862 0.0088823689 1279.6614 + 28 -154.2073692277 0.396E-03 0.2635942963 0.0088767646 1330.5511 + 29 -154.2072918521 0.380E-03 0.2631356063 0.0088631238 1343.0147 + 30 -154.2073060626 0.368E-03 0.2632684465 0.0088635191 1356.7689 + 31 -154.2073819155 0.365E-03 0.2636822366 0.0088779069 1385.0877 + 32 -154.2073004036 0.363E-03 0.2632406966 0.0088632046 1429.3003 + 34 -154.2072590839 0.335E-03 0.2629340118 0.0088569403 1441.6104 + 36 -154.2072607123 0.324E-03 0.2629338467 0.0088558746 1459.0874 + 39 -154.2073874302 0.307E-03 0.2637387013 0.0088766093 1492.3319 + 41 -154.2072822307 0.299E-03 0.2630024194 0.0088629050 1515.9473 + 42 -154.2073045861 0.291E-03 0.2631357566 0.0088660488 1534.6138 + 43 -154.2072703471 0.286E-03 0.2629577319 0.0088587110 1577.2709 + 46 -154.2072859080 0.279E-03 0.2630507350 0.0088619159 1579.2998 + 51 -154.2073248808 0.273E-03 0.2634657360 0.0088611561 1606.7508 + 52 -154.2073241421 0.268E-03 0.2634825596 0.0088605454 1610.8521 + 55 -154.2073286983 0.253E-03 0.2635005791 0.0088617023 1633.2786 + 56 -154.2073156768 0.250E-03 0.2633709670 0.0088610266 1651.5473 + 62 -154.2072058182 0.240E-03 0.2627091529 0.0088419232 1666.3268 + 65 -154.2071868097 0.230E-03 0.2626839459 0.0088358629 1686.3400 + 68 -154.2071468368 0.223E-03 0.2624953623 0.0088268496 1705.7594 + 71 -154.2071064985 0.215E-03 0.2623103961 0.0088186806 1718.1401 + 73 -154.2071834166 0.210E-03 0.2627448991 0.0088333090 1720.5816 + 74 -154.2071597230 0.208E-03 0.2626935416 0.0088267108 1745.2466 + 77 -154.2071219706 0.204E-03 0.2624812876 0.0088191341 1758.4103 + 80 -154.2071052194 0.196E-03 0.2623293657 0.0088178218 1766.0704 + 81 -154.2071078891 0.194E-03 0.2623510006 0.0088180517 1785.5907 + 82 -154.2070843233 0.195E-03 0.2621813681 0.0088152626 1807.1175 + 86 -154.2070924324 0.190E-03 0.2623124218 0.0088136697 1840.3607 + 89 -154.2070665936 0.187E-03 0.2622124581 0.0088074105 1853.5158 + 93 -154.2071435266 0.192E-03 0.2625755398 0.0088236230 1878.1434 + 96 -154.2072225749 0.196E-03 0.2629673190 0.0088397079 1879.4652 + 97 -154.2071825568 0.198E-03 0.2627479780 0.0088322160 1902.0737 + 103 -154.2071251384 0.193E-03 0.2624621143 0.0088207004 1913.4995 + 104 -154.2071603306 0.195E-03 0.2626849595 0.0088264883 1932.8508 + 111 -154.2072223938 0.190E-03 0.2629584376 0.0088405176 1942.6908 + 113 -154.2072156405 0.188E-03 0.2629480654 0.0088385509 1974.4232 + 120 -154.2071789268 0.186E-03 0.2627859797 0.0088303913 1978.2925 + 122 -154.2071668797 0.185E-03 0.2626873933 0.0088289004 2001.3213 + 123 -154.2071848732 0.184E-03 0.2628462337 0.0088304699 2019.8778 + 125 -154.2071587141 0.182E-03 0.2626978012 0.0088253838 2028.1078 + 127 -154.2071672137 0.179E-03 0.2627192005 0.0088279684 2032.1566 + 128 -154.2071727242 0.178E-03 0.2627388878 0.0088291644 2044.7946 + 131 -154.2072208797 0.175E-03 0.2629560011 0.0088399125 2064.8999 + 135 -154.2072047971 0.172E-03 0.2628494677 0.0088373702 2078.3717 + 137 -154.2071164951 0.173E-03 0.2624201015 0.0088188545 2085.4041 + 138 -154.2071197163 0.172E-03 0.2624420992 0.0088194593 2096.5397 + 141 -154.2071465797 0.169E-03 0.2626541531 0.0088226828 2097.8371 + 142 -154.2071496537 0.168E-03 0.2627005358 0.0088224454 2105.7318 + 146 -154.2071518988 0.168E-03 0.2627704823 0.0088214060 2122.2033 + 147 -154.2071622082 0.167E-03 0.2628401517 0.0088229459 2134.4277 + 148 -154.2071665226 0.166E-03 0.2628658118 0.0088236797 2138.5389 + 149 -154.2071533631 0.166E-03 0.2628012673 0.0088210236 2141.2769 + 152 -154.2071339770 0.163E-03 0.2626917670 0.0088173954 2159.8164 + 153 -154.2071190489 0.162E-03 0.2625963450 0.0088149484 2176.4290 + 157 -154.2071336768 0.157E-03 0.2627594435 0.0088147964 2194.4737 + 162 -154.2071190287 0.152E-03 0.2627454362 0.0088095067 2195.7117 + 163 -154.2070987354 0.152E-03 0.2626396966 0.0088056412 2218.5310 + 165 -154.2070974863 0.151E-03 0.2626433944 0.0088051176 2224.4296 + 167 -154.2070773050 0.150E-03 0.2625467182 0.0088008905 2229.7893 + 169 -154.2070824204 0.148E-03 0.2625623290 0.0088022635 2239.9552 + 171 -154.2071028609 0.147E-03 0.2626808214 0.0088058530 2289.4349 + 181 -154.2071118712 0.143E-03 0.2626762977 0.0088087047 2306.1844 + 188 -154.2070860830 0.139E-03 0.2624945097 0.0088050426 2329.6817 + 189 -154.2071141806 0.140E-03 0.2626921592 0.0088090450 2340.3234 + 193 -154.2070879871 0.138E-03 0.2625216980 0.0088049272 2344.1127 + 195 -154.2070769851 0.137E-03 0.2624638668 0.0088029273 2351.4464 + 201 -154.2070668049 0.137E-03 0.2624027258 0.0088012219 2359.3038 + 205 -154.2070577515 0.136E-03 0.2623607652 0.0087990222 2367.5715 + 207 -154.2070646628 0.135E-03 0.2623906910 0.0088006570 2383.6940 + 214 -154.2070395657 0.132E-03 0.2622342228 0.0087962254 2391.9594 + 215 -154.2070425654 0.132E-03 0.2622809995 0.0087958505 2394.0447 + 216 -154.2070563738 0.133E-03 0.2623598381 0.0087983457 2427.1538 + 224 -154.2070460804 0.129E-03 0.2622968345 0.0087966186 2445.1189 + 228 -154.2070428065 0.128E-03 0.2622679714 0.0087963550 2452.2303 + 229 -154.2070409957 0.127E-03 0.2622547359 0.0087961573 2454.3522 + 234 -154.2070357455 0.124E-03 0.2622513245 0.0087944270 2495.1001 + 247 -154.2070140590 0.123E-03 0.2621474314 0.0087896721 2513.1416 + 253 -154.2070316755 0.120E-03 0.2622459150 0.0087929119 2523.4410 + 260 -154.2070018125 0.118E-03 0.2620327802 0.0087883370 2536.3715 + 264 -154.2070188929 0.118E-03 0.2621274076 0.0087915247 2546.9321 + 267 -154.2070142914 0.117E-03 0.2621078280 0.0087904703 2567.1299 + 270 -154.2070086087 0.116E-03 0.2621009583 0.0087887868 2569.7385 + 271 -154.2070246453 0.116E-03 0.2622040151 0.0087913754 2573.6836 + 275 -154.2070235475 0.114E-03 0.2621961672 0.0087913594 2583.5077 + 287 -154.2070237092 0.111E-03 0.2621838685 0.0087917446 2593.0675 + 293 -154.2070209093 0.110E-03 0.2621510514 0.0087915065 2613.1479 + 294 -154.2070266608 0.110E-03 0.2621681921 0.0087930046 2617.5291 + 297 -154.2070162035 0.110E-03 0.2621067430 0.0087911391 2621.8282 + 299 -154.2070131680 0.109E-03 0.2620797977 0.0087908596 2648.6430 + 312 -154.2070081993 0.107E-03 0.2620892784 0.0087887999 2655.3499 + 316 -154.2070145644 0.107E-03 0.2621199309 0.0087900822 2658.9808 + 317 -154.2070062129 0.107E-03 0.2620768307 0.0087884799 2661.4599 + 320 -154.2070051549 0.106E-03 0.2620749032 0.0087881848 2676.3907 + 322 -154.2070048138 0.106E-03 0.2620638745 0.0087883525 2686.5376 + 329 -154.2070207239 0.105E-03 0.2621389712 0.0087918755 2699.9538 + 331 -154.2070264719 0.104E-03 0.2621748547 0.0087928309 2708.6295 + 342 -154.2070265586 0.102E-03 0.2621496295 0.0087935706 2735.1461 + 356 -154.2070225668 0.990E-04 0.2621273063 0.0087926883 2737.6727 + 357 -154.2070240639 0.987E-04 0.2621469479 0.0087926471 2746.9588 + 361 -154.2070277643 0.986E-04 0.2621563035 0.0087936322 2748.9768 + 369 -154.2070664378 0.972E-04 0.2623695104 0.0088008872 2766.8261 + 371 -154.2070613161 0.970E-04 0.2623288212 0.0088003456 2780.6001 + 384 -154.2070595651 0.951E-04 0.2623123031 0.0088001834 2782.3291 + 388 -154.2070711258 0.944E-04 0.2623736008 0.0088023533 2789.8163 + 393 -154.2070714443 0.922E-04 0.2623927096 0.0088018842 2793.6059 + 394 -154.2070709231 0.919E-04 0.2623912666 0.0088017482 2813.5993 + 406 -154.2070805248 0.904E-04 0.2624451435 0.0088035930 2817.1165 + 421 -154.2071091199 0.876E-04 0.2625992051 0.0088090438 2825.4239 + 426 -154.2071136063 0.872E-04 0.2626229425 0.0088098907 2827.4393 + 430 -154.2071252728 0.868E-04 0.2626805908 0.0088121955 2844.8926 + 440 -154.2071445961 0.857E-04 0.2627850932 0.0088158010 2875.3791 +========== ================= =========== =============== =============== ================= + n_d = 6875509 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9149.382817 s ] [ CPU TIME: 621963.392556 s ] <<<<< .. + +* Number of generators 6727628 + +.. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9149.396995 s ] [ CPU TIME: 621963.406647 s ] <<<<< .. + +* Number of selectors 6727628 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9170577317039477 + +Summary at N_det = 6875509 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16013229 +# PT2 -0.04700719 0.00008486 +# rPT2 -0.04659645 0.00008412 +# +# E+PT2 -154.20713948 0.00008486 +# E+rPT2 -154.20672874 0.00008412 +# ============ ============================= + + N_det = 6875509 + N_states = 1 + N_sop = 245748 + + * State 1 + < S^2 > = 1.947342017763386E-011 + E = -154.160132291341 + Variance = 0.262759022625977 + PT norm = 9.388767193186905E-002 + PT2 = -4.700718972815667E-002 + rPT2 = -4.659644694373374E-002 + E+PT2 = -154.207139481069 +/- 8.486445026867908E-005 + E+rPT2 = -154.206728738285 +/- 8.412291560550392E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.406549353651 + Vee = 148.552453368132 + Vecp = 0.000000000000000E+000 + T = 154.170493887226 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0496 -154.21470862 + -0.0528 -154.21399412 + -0.0576 -154.21209329 + -0.0628 -154.21212906 + -0.0681 -154.21234820 + -0.0744 -154.21330598 + -0.0828 -154.21419398 + =========== =================== + +* Number of unique beta determinants 959922 +* Number of unique alpha determinants 959922 + +.. >>>>> [ RES MEM : 8.701832 GB ] [ VIRT MEM : 16.530884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9959.523402 s ] [ CPU TIME: 678270.336886 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 13751020 +* Number of threads for diagonalization 72 +* Memory(Gb) 21.07253189012408 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1601322931 0.000000 0.105E-02 + 2 -154.1650079200 0.000000 0.113E-03 + 3 -154.1651254917 0.000000 0.151E-04 + 4 -154.1651453352 0.000000 0.934E-06 + 5 -154.1651477804 0.000000 0.194E-06 + 6 -154.1651482437 0.000000 0.324E-07 + 7 -154.1651483387 0.000000 0.850E-08 + 8 -154.1651483594 0.000000 0.206E-08 + 9 -154.1651483638 0.000000 0.348E-09 + 10 -154.1651483646 0.000000 0.747E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.257038 GB ] [ VIRT MEM : 33.540222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18012.220744 s ] [ CPU TIME: 1236748.022027 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.938164 GB ] [ VIRT MEM : 17.761398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18013.512940 s ] [ CPU TIME: 1236755.611429 s ] <<<<< .. + +* Energy of state 1 -154.1651483646353 +* S^2 of state 1 0.2579888060822131E-09 +* Saved determinants 13751020 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18166.673310 s ] [ CPU TIME: 1238623.749867 s ] <<<<< .. + +* Number of generators 13471513 + +.. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18166.702555 s ] [ CPU TIME: 1238625.850933 s ] <<<<< .. + +* Number of selectors 13471513 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1651483646353 + +.. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18176.205526 s ] [ CPU TIME: 1239058.768271 s ] <<<<< .. + +* Number of generators 13471513 + +.. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18176.233724 s ] [ CPU TIME: 1239058.796347 s ] <<<<< .. + +* Number of selectors 13471513 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 13698870 +* Number of fragmented tasks 5554 +* Number of threads for PT2 72 +* Memory (Gb) 10.56695891734213 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2064357724 0.736E-03 0.2338400191 0.0076441132 863.3785 + 4 -154.2067139842 0.546E-03 0.2361982157 0.0076764781 1023.4241 + 5 -154.2065958763 0.519E-03 0.2353073199 0.0076644649 1136.1933 + 6 -154.2075534883 0.111E-02 0.2403999433 0.0078455171 1314.2280 + 7 -154.2075312376 0.907E-03 0.2406353042 0.0078303599 1414.4191 + 8 -154.2074139208 0.790E-03 0.2395528391 0.0078190509 1521.2594 + 9 -154.2072144065 0.725E-03 0.2379337764 0.0078004737 1635.0474 + 10 -154.2074688374 0.699E-03 0.2395003754 0.0078466412 1674.4831 + 11 -154.2078319488 0.804E-03 0.2413170903 0.0079173983 1680.4172 + 12 -154.2079622608 0.730E-03 0.2424454362 0.0079289176 1752.0989 + 14 -154.2076304491 0.692E-03 0.2405960110 0.0078676198 1850.5840 + 15 -154.2076904972 0.646E-03 0.2411249724 0.0078727242 1887.4860 + 18 -154.2077859280 0.552E-03 0.2412966264 0.0079015019 1933.8642 + 19 -154.2076847749 0.532E-03 0.2407275886 0.0078832943 2028.1221 + 20 -154.2076164584 0.489E-03 0.2403713685 0.0078711029 2109.1662 + 22 -154.2077126855 0.455E-03 0.2410730990 0.0078830773 2171.2723 + 24 -154.2077414081 0.426E-03 0.2411151060 0.0078912761 2234.1220 + 26 -154.2076622917 0.440E-03 0.2406897764 0.0078749431 2238.5583 + 27 -154.2076523679 0.423E-03 0.2406599359 0.0078728743 2344.2410 + 28 -154.2075236488 0.436E-03 0.2399146084 0.0078498112 2415.4774 + 29 -154.2075420564 0.423E-03 0.2399814264 0.0078540651 2468.2001 + 30 -154.2075955968 0.418E-03 0.2402382464 0.0078659937 2502.0622 + 31 -154.2075920081 0.404E-03 0.2403215023 0.0078631481 2527.0087 + 33 -154.2074834528 0.394E-03 0.2397152682 0.0078432212 2605.4341 + 34 -154.2074715446 0.382E-03 0.2396510979 0.0078413042 2670.6193 + 38 -154.2074759535 0.364E-03 0.2396484611 0.0078424380 2713.4230 + 40 -154.2073533141 0.357E-03 0.2389274139 0.0078201538 2726.6326 + 41 -154.2073980237 0.351E-03 0.2392039467 0.0078277912 2808.2232 + 42 -154.2074279106 0.342E-03 0.2393803813 0.0078322547 2830.8517 + 43 -154.2074368210 0.334E-03 0.2394416426 0.0078326926 2843.9695 + 44 -154.2074025141 0.329E-03 0.2392733465 0.0078254381 2887.7602 + 49 -154.2075721371 0.302E-03 0.2402283841 0.0078569041 2896.2845 + 50 -154.2075577792 0.297E-03 0.2402245850 0.0078523622 2900.2270 + 51 -154.2076535414 0.305E-03 0.2407855507 0.0078689320 2967.4887 + 53 -154.2077355080 0.300E-03 0.2413180829 0.0078814951 2978.1801 + 55 -154.2077057388 0.300E-03 0.2412259292 0.0078736982 2998.2098 + 56 -154.2076351218 0.307E-03 0.2408753543 0.0078596225 3009.6840 + 58 -154.2076106711 0.298E-03 0.2406384461 0.0078580824 3039.2968 + 61 -154.2075884571 0.289E-03 0.2405763863 0.0078518968 3062.2384 + 62 -154.2075890996 0.284E-03 0.2406079215 0.0078512439 3074.7639 + 63 -154.2076340971 0.283E-03 0.2409190107 0.0078579072 3080.9141 + 65 -154.2075999468 0.277E-03 0.2407433031 0.0078508788 3102.7843 + 67 -154.2075930676 0.271E-03 0.2406749913 0.0078497526 3107.4272 + 68 -154.2076013962 0.272E-03 0.2407673046 0.0078498328 3122.0132 + 69 -154.2075849497 0.268E-03 0.2406825670 0.0078468279 3140.9740 + 70 -154.2075604287 0.266E-03 0.2405814547 0.0078410023 3179.4341 + 74 -154.2075808365 0.259E-03 0.2406809934 0.0078461559 3195.2131 + 75 -154.2075389185 0.259E-03 0.2404298078 0.0078388817 3196.3557 + 76 -154.2075766630 0.258E-03 0.2406562308 0.0078452861 3201.9998 + 77 -154.2076532048 0.251E-03 0.2410711338 0.0078601744 3238.7927 + 78 -154.2076880124 0.250E-03 0.2411884789 0.0078686692 3261.8404 + 80 -154.2076801646 0.244E-03 0.2411032761 0.0078683277 3280.5823 + 82 -154.2077033618 0.238E-03 0.2412930858 0.0078707094 3302.5136 + 84 -154.2077185759 0.233E-03 0.2413936151 0.0078735203 3317.4680 + 85 -154.2077170055 0.230E-03 0.2413840043 0.0078731193 3337.9712 + 86 -154.2076600455 0.234E-03 0.2410626346 0.0078627087 3365.6745 + 89 -154.2076503570 0.227E-03 0.2410210450 0.0078604927 3384.7644 + 92 -154.2076617564 0.223E-03 0.2410268690 0.0078640934 3397.7688 + 93 -154.2076958198 0.220E-03 0.2411834181 0.0078714377 3415.0155 + 95 -154.2077186081 0.216E-03 0.2412945980 0.0078759839 3425.0525 + 96 -154.2077270988 0.214E-03 0.2413431316 0.0078774342 3464.3254 + 98 -154.2076985972 0.212E-03 0.2412223005 0.0078711350 3473.1671 + 100 -154.2076498487 0.211E-03 0.2409599253 0.0078620714 3488.6521 + 104 -154.2076646139 0.204E-03 0.2410798358 0.0078638523 3497.5058 + 105 -154.2076485765 0.203E-03 0.2409721334 0.0078615652 3514.2669 + 106 -154.2076648338 0.201E-03 0.2410768993 0.0078639361 3520.9005 + 107 -154.2077308318 0.210E-03 0.2413950394 0.0078776378 3525.5301 + 109 -154.2077386247 0.206E-03 0.2414277955 0.0078794704 3534.0582 + 110 -154.2077145026 0.205E-03 0.2413047371 0.0078747175 3549.6011 + 111 -154.2077179521 0.204E-03 0.2413349673 0.0078750841 3571.2207 + 113 -154.2077130530 0.204E-03 0.2413057349 0.0078743481 3573.5539 + 114 -154.2076729903 0.202E-03 0.2410400500 0.0078680270 3599.2744 + 118 -154.2076958721 0.197E-03 0.2411577242 0.0078723846 3609.7915 + 120 -154.2076533349 0.196E-03 0.2409070838 0.0078649687 3682.3252 + 123 -154.2076293894 0.191E-03 0.2407497946 0.0078614508 3688.5541 + 124 -154.2076115497 0.191E-03 0.2406494111 0.0078583231 3709.4811 + 126 -154.2076267525 0.188E-03 0.2407232011 0.0078614330 3748.2193 + 131 -154.2075282818 0.186E-03 0.2401226329 0.0078446383 3785.6131 + 136 -154.2076187401 0.186E-03 0.2405706239 0.0078634560 3808.4521 + 137 -154.2076011622 0.185E-03 0.2404642515 0.0078604116 3856.3111 + 141 -154.2076515386 0.185E-03 0.2407613513 0.0078692339 3884.3630 + 146 -154.2076834352 0.184E-03 0.2410224728 0.0078728120 3902.0932 + 147 -154.2077049141 0.184E-03 0.2411530007 0.0078762720 3917.4848 + 149 -154.2077215065 0.182E-03 0.2412559255 0.0078790390 3944.7424 + 153 -154.2077041681 0.177E-03 0.2411120312 0.0078771857 3965.7073 + 155 -154.2076641459 0.177E-03 0.2409041571 0.0078693829 3997.8713 + 158 -154.2076946252 0.175E-03 0.2410794434 0.0078747305 4013.7720 + 159 -154.2076744522 0.174E-03 0.2409891795 0.0078701355 4034.0318 + 162 -154.2077011663 0.172E-03 0.2411134244 0.0078759261 4046.8417 + 163 -154.2077212880 0.172E-03 0.2412264977 0.0078795801 4078.3328 + 165 -154.2077296783 0.170E-03 0.2412960373 0.0078805765 4083.6577 + 169 -154.2077222526 0.164E-03 0.2412471226 0.0078797443 4101.2805 + 170 -154.2077351203 0.164E-03 0.2413324843 0.0078819211 4111.6740 + 172 -154.2077270445 0.165E-03 0.2413210301 0.0078793313 4164.9824 + 174 -154.2077044269 0.164E-03 0.2412035470 0.0078749057 4177.0989 + 176 -154.2076881452 0.163E-03 0.2411085266 0.0078720656 4204.0289 + 181 -154.2076421486 0.161E-03 0.2407783059 0.0078659284 4228.6820 + 189 -154.2076537193 0.159E-03 0.2408673414 0.0078673086 4279.7341 + 193 -154.2076348208 0.157E-03 0.2407318936 0.0078649731 4287.5575 + 194 -154.2076404531 0.156E-03 0.2407547820 0.0078663476 4317.1581 + 201 -154.2076556188 0.151E-03 0.2407823336 0.0078708127 4319.7828 + 203 -154.2076382081 0.151E-03 0.2407093797 0.0078669780 4337.6603 + 205 -154.2076376853 0.151E-03 0.2406969868 0.0078672028 4341.3551 + 207 -154.2076561801 0.150E-03 0.2408278487 0.0078697811 4355.7648 + 208 -154.2076443721 0.150E-03 0.2407683128 0.0078674383 4378.5730 + 210 -154.2076549578 0.149E-03 0.2408115260 0.0078698186 4396.8085 + 216 -154.2077055455 0.147E-03 0.2411323674 0.0078780031 4449.4272 + 221 -154.2076848714 0.140E-03 0.2409858519 0.0078747778 4468.4387 + 228 -154.2076293658 0.139E-03 0.2406749843 0.0078645339 4481.1192 + 229 -154.2076169575 0.139E-03 0.2406111644 0.0078621495 4498.0786 + 230 -154.2076074255 0.139E-03 0.2405565949 0.0078604334 4500.3978 + 232 -154.2076232015 0.137E-03 0.2406427962 0.0078633818 4503.4831 + 234 -154.2076161591 0.136E-03 0.2405948227 0.0078623102 4524.5471 + 236 -154.2076317205 0.136E-03 0.2406768086 0.0078653338 4530.2284 + 241 -154.2076612978 0.134E-03 0.2408592350 0.0078702206 4538.7836 + 244 -154.2076853417 0.132E-03 0.2409826841 0.0078749734 4556.3958 + 250 -154.2076980770 0.131E-03 0.2410622968 0.0078772029 4580.6637 + 253 -154.2077010762 0.130E-03 0.2410760187 0.0078778537 4587.6673 + 254 -154.2076967086 0.129E-03 0.2410539532 0.0078770310 4605.1467 + 257 -154.2076913651 0.128E-03 0.2410167702 0.0078763739 4609.1251 + 258 -154.2076783247 0.128E-03 0.2409320959 0.0078742361 4615.4344 + 259 -154.2076829444 0.128E-03 0.2409661018 0.0078748084 4626.7570 + 260 -154.2076809568 0.127E-03 0.2409467422 0.0078747217 4633.0212 + 263 -154.2076828923 0.126E-03 0.2409542034 0.0078751093 4635.3533 + 264 -154.2076681287 0.127E-03 0.2408754704 0.0078723301 4673.2481 + 266 -154.2076682400 0.127E-03 0.2408787399 0.0078722998 4695.2756 + 270 -154.2076788550 0.125E-03 0.2409504280 0.0078738714 4709.3500 + 271 -154.2076798598 0.125E-03 0.2409602908 0.0078739434 4727.2394 + 277 -154.2076807805 0.124E-03 0.2409535178 0.0078744402 4728.3684 + 284 -154.2077050305 0.123E-03 0.2411099283 0.0078782537 4741.7235 + 288 -154.2077076755 0.122E-03 0.2411173366 0.0078789932 4751.1253 + 292 -154.2076946914 0.121E-03 0.2410547148 0.0078764000 4775.6012 + 294 -154.2076848684 0.118E-03 0.2409709318 0.0078752668 4783.0900 + 297 -154.2076767323 0.118E-03 0.2409033425 0.0078744083 4794.8876 + 298 -154.2076790304 0.117E-03 0.2409140355 0.0078748584 4807.6136 + 305 -154.2076983721 0.116E-03 0.2410543215 0.0078773238 4848.2631 + 311 -154.2076964681 0.115E-03 0.2410310178 0.0078772862 4863.7914 + 312 -154.2076968165 0.114E-03 0.2410351885 0.0078772571 4866.2706 + 320 -154.2076937066 0.112E-03 0.2410195055 0.0078764582 4867.4239 + 322 -154.2077015146 0.111E-03 0.2410715377 0.0078776852 4886.3141 + 324 -154.2077024420 0.111E-03 0.2410752716 0.0078778691 4918.5367 + 328 -154.2077045634 0.110E-03 0.2410928416 0.0078780446 4926.8059 + 329 -154.2077091383 0.110E-03 0.2411187732 0.0078789153 4953.4621 + 346 -154.2076863229 0.105E-03 0.2409593214 0.0078756918 4960.4014 + 347 -154.2076822440 0.105E-03 0.2409385571 0.0078748843 4968.3462 + 352 -154.2076995476 0.104E-03 0.2410185600 0.0078785338 4990.1208 + 359 -154.2077196558 0.103E-03 0.2411171222 0.0078826592 5004.9062 + 363 -154.2077182233 0.102E-03 0.2411193090 0.0078820556 5007.5608 + 364 -154.2077219712 0.102E-03 0.2411330148 0.0078829648 5025.4870 + 372 -154.2077309561 0.101E-03 0.2412072169 0.0078839647 5031.7544 + 374 -154.2077355623 0.101E-03 0.2412412270 0.0078845494 5035.7181 + 375 -154.2077301184 0.101E-03 0.2412084201 0.0078836440 5040.1411 + 378 -154.2077500298 0.101E-03 0.2413302539 0.0078871760 5055.3851 + 379 -154.2077498387 0.101E-03 0.2413279063 0.0078871875 5079.7719 + 384 -154.2077505047 0.100E-03 0.2413540856 0.0078867288 5086.5338 + 390 -154.2077434663 0.993E-04 0.2412977946 0.0078859256 5092.9086 + 394 -154.2077459446 0.990E-04 0.2413095917 0.0078864429 5108.9091 + 395 -154.2077478586 0.987E-04 0.2413220800 0.0078867161 5137.4458 + 403 -154.2077400851 0.979E-04 0.2412690158 0.0078855398 5142.7172 + 405 -154.2077402161 0.976E-04 0.2412548136 0.0078860206 5162.9155 + 421 -154.2077433127 0.948E-04 0.2412552262 0.0078871201 5198.2431 + 439 -154.2077008324 0.921E-04 0.2410515269 0.0078784244 5212.3195 + 440 -154.2076975337 0.920E-04 0.2410321701 0.0078778451 5243.3631 + 446 -154.2077091795 0.919E-04 0.2410835834 0.0078803265 5256.3581 + 454 -154.2077002488 0.910E-04 0.2410374396 0.0078785649 5261.6459 + 455 -154.2076968608 0.908E-04 0.2410170573 0.0078779641 5280.2990 + 459 -154.2076856662 0.903E-04 0.2409589332 0.0078757874 5289.2660 + 479 -154.2077012396 0.882E-04 0.2410684181 0.0078779100 5311.5610 + 481 -154.2077100591 0.883E-04 0.2411226134 0.0078793979 5352.5651 + 489 -154.2077105007 0.871E-04 0.2411236975 0.0078796387 5356.1871 + 495 -154.2077086306 0.867E-04 0.2411113297 0.0078793330 5361.3130 + 511 -154.2077024655 0.849E-04 0.2410549048 0.0078788980 5369.0323 + 512 -154.2077024654 0.848E-04 0.2410539727 0.0078789042 5408.8233 + 539 -154.2077188675 0.815E-04 0.2411531919 0.0078816518 5420.7016 + 545 -154.2077139026 0.809E-04 0.2411201820 0.0078808934 5441.3700 + 552 -154.2077167303 0.801E-04 0.2411512602 0.0078809854 5448.7255 +========== ================= =========== =============== =============== ================= + n_d = 13751020 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23675.036830 s ] [ CPU TIME: 1622211.689723 s ] <<<<< .. + +* Number of generators 13471513 + +.. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23675.066543 s ] [ CPU TIME: 1622211.719307 s ] <<<<< .. + +* Number of selectors 13471513 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9249105480559912 + +Summary at N_det = 13751020 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16514836 +# PT2 -0.04256668 0.00007965 +# rPT2 -0.04223385 0.00007903 +# +# E+PT2 -154.20771505 0.00007965 +# E+rPT2 -154.20738222 0.00007903 +# ============ ============================= + + N_det = 13751020 + N_states = 1 + N_sop = 456264 + + * State 1 + < S^2 > = 2.579888060822131E-010 + E = -154.165148364635 + Variance = 0.241144534279629 + PT norm = 8.877279312301863E-002 + PT2 = -4.256668179808932E-002 + rPT2 = -4.223385332199018E-002 + E+PT2 = -154.207715046433 +/- 7.965039383475204E-005 + E+rPT2 = -154.207382217957 +/- 7.902760817045094E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.410108866097 + Vee = 148.540233871420 + Vecp = 0.000000000000000E+000 + T = 154.181256823089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0466 -154.21370849 + -0.0496 -154.21406346 + -0.0528 -154.21393503 + -0.0576 -154.21280929 + -0.0628 -154.21260291 + -0.0681 -154.21263644 + -0.0744 -154.21330876 + =========== =================== + +* Number of unique beta determinants 1494674 +* Number of unique alpha determinants 1494674 + +.. >>>>> [ RES MEM : 15.425209 GB ] [ VIRT MEM : 24.106983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27007.954088 s ] [ CPU TIME: 1853833.382734 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 27502073 +* Number of threads for diagonalization 72 +* Memory(Gb) 40.88896479830146 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1651483656 0.000000 0.136E-02 + 2 -154.1715596755 0.000000 0.186E-03 + 3 -154.1717497764 0.000000 0.230E-04 + 4 -154.1717824931 0.000000 0.171E-05 + 5 -154.1717869162 0.000000 0.368E-06 + 6 -154.1717878164 0.000000 0.564E-07 + 7 -154.1717879850 0.000000 0.128E-07 + 8 -154.1717880155 0.000000 0.305E-08 + 9 -154.1717880226 0.000000 0.561E-09 + 10 -154.1717880241 0.000000 0.112E-09 + 11 -154.1717880244 0.000000 0.220E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.264660 GB ] [ VIRT MEM : 55.631893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63291.498427 s ] [ CPU TIME: 4372452.245876 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.192669 GB ] [ VIRT MEM : 23.870644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63294.247944 s ] [ CPU TIME: 4372459.912123 s ] <<<<< .. + +* Energy of state 1 -154.1717880244119 +* S^2 of state 1 0.1065748171972510E-10 +* Saved determinants 27502073 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63599.970849 s ] [ CPU TIME: 4376002.465938 s ] <<<<< .. + +* Number of generators 26979448 + +.. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63600.029830 s ] [ CPU TIME: 4376006.584993 s ] <<<<< .. + +* Number of selectors 26979448 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1717880244119 + +.. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63620.952471 s ] [ CPU TIME: 4376905.963467 s ] <<<<< .. + +* Number of generators 26979448 + +.. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63621.008634 s ] [ CPU TIME: 4376906.019437 s ] <<<<< .. + +* Number of selectors 26979448 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 27209312 +* Number of fragmented tasks 5673 +* Number of threads for PT2 72 +* Memory (Gb) 11.95732572287321 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2070236185 0.204E-02 0.2028243283 0.0064135790 1440.2508 + 4 -154.2066788773 0.131E-02 0.2009696920 0.0063549084 1818.8948 + 5 -154.2075928455 0.138E-02 0.2069396011 0.0064996749 2126.1657 + 6 -154.2077253020 0.115E-02 0.2079784794 0.0065162068 2285.4334 + 7 -154.2080022821 0.103E-02 0.2086297125 0.0065992408 2546.7978 + 8 -154.2080018824 0.888E-03 0.2087145592 0.0065974595 2820.3189 + 9 -154.2081083474 0.804E-03 0.2092060999 0.0066179978 2926.0930 + 10 -154.2082413618 0.746E-03 0.2099312394 0.0066409997 2999.6909 + 11 -154.2083219341 0.618E-03 0.2100161791 0.0066731814 3075.0809 + 12 -154.2080706451 0.574E-03 0.2084601298 0.0066301564 3250.6348 + 14 -154.2081797010 0.500E-03 0.2092253464 0.0066471617 3389.5440 + 15 -154.2082970104 0.520E-03 0.2102553167 0.0066563206 3438.1470 + 17 -154.2082853934 0.470E-03 0.2100166763 0.0066589355 3520.1679 + 18 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=========== =============== =============== ================= + n_d = 27502073 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74250.731870 s ] [ CPU TIME: 5126539.227964 s ] <<<<< .. + +* Number of generators 26979448 + +.. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74250.788042 s ] [ CPU TIME: 5126539.283952 s ] <<<<< .. + +* Number of selectors 26979448 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9354500312317660 + +Summary at N_det = 27502073 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17178802 +# PT2 -0.03659675 0.00006996 +# rPT2 -0.03635506 0.00006950 +# +# E+PT2 -154.20838477 0.00006996 +# E+rPT2 -154.20814309 0.00006950 +# ============ ============================= + + N_det = 27502073 + N_states = 1 + N_sop = 929916 + + * State 1 + < S^2 > = 1.065748171972510E-011 + E = -154.171788024412 + Variance = 0.211495877098764 + PT norm = 8.153456858561381E-002 + PT2 = -3.659674885257064E-002 + rPT2 = -3.635506453259994E-002 + E+PT2 = -154.208384773264 +/- 6.995976503736233E-005 + E+rPT2 = -154.208143088944 +/- 6.949775191410706E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.413751859998 + Vee = 148.523286911306 + Vecp = 0.000000000000000E+000 + T = 154.195207117328 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0422 -154.21284840 + -0.0466 -154.21316042 + -0.0496 -154.21344461 + -0.0528 -154.21351759 + -0.0576 -154.21298479 + -0.0628 -154.21280822 + -0.0681 -154.21278514 + =========== =================== + +* Number of unique beta determinants 2353078 +* Number of unique alpha determinants 2353078 + +.. >>>>> [ RES MEM : 28.365414 GB ] [ VIRT MEM : 38.485519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87419.485034 s ] [ CPU TIME: 6038687.015454 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 55004191 +* Number of threads for diagonalization 72 +* Memory(Gb) 79.89822436496615 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1717880246 0.000000 0.157E-02 + 2 -154.1793025857 0.000000 0.243E-03 + 3 -154.1795653578 0.000000 0.294E-04 + 4 -154.1796108174 0.000000 0.256E-05 + 5 -154.1796172055 0.000000 0.486E-06 + 6 -154.1796185104 0.000000 0.838E-07 + 7 -154.1796187805 0.000000 0.202E-07 + 8 -154.1796188379 0.000000 0.480E-08 + 9 -154.1796188509 0.000000 0.113E-08 + 10 -154.1796188539 0.000000 0.268E-09 + 11 -154.1796188546 0.000000 0.712E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 84.103569 GB ] [ VIRT MEM : 101.597351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231652.941612 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.959301 GB ] [ VIRT MEM : 38.075359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231658.972362 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1796188546099 +* S^2 of state 1 0.1974682353315630E-10 +* Saved determinants 55004191 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232285.417773 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 53954189 + +.. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232285.534624 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 53954189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1796188546099 + +.. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232328.026050 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 53954189 + +.. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232328.137699 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 53954189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 54186509 +* Number of fragmented tasks 5850 +* Number of threads for PT2 72 +* Memory (Gb) 14.73694633703679 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2081558319 0.989E-03 0.1701154215 0.0050252288 2514.7980 + 4 -154.2082254413 0.575E-03 0.1708968587 0.0050307405 3024.3306 + 5 -154.2080921773 0.436E-03 0.1703291544 0.0050044768 3511.6516 + 6 -154.2082529242 0.447E-03 0.1709368645 0.0050388791 3971.0005 + 7 -154.2084985528 0.535E-03 0.1724034060 0.0050807205 4292.8638 + 8 -154.2083679710 0.483E-03 0.1717872456 0.0050531497 4708.9838 + 9 -154.2082834705 0.431E-03 0.1712847611 0.0050390640 5086.1064 + 10 -154.2087027649 0.596E-03 0.1739197823 0.0051085992 5188.2129 + 11 -154.2089000297 0.570E-03 0.1748046721 0.0051506880 5192.4287 + 12 -154.2090799281 0.536E-03 0.1758096074 0.0051852649 5549.4907 + 14 -154.2091116320 0.462E-03 0.1763847686 0.0051823502 5811.0246 + 15 -154.2091921680 0.437E-03 0.1769599183 0.0051929598 5885.2138 + 16 -154.2093680215 0.459E-03 0.1780599670 0.0052217114 6002.3408 + 17 -154.2094440707 0.438E-03 0.1783528495 0.0052389233 6151.2290 + 19 -154.2095411476 0.406E-03 0.1787104334 0.0052623998 6402.7499 + 20 -154.2097316444 0.430E-03 0.1800118247 0.0052909796 6712.2602 + 21 -154.2095338431 0.455E-03 0.1788835259 0.0052558969 6774.9255 + 22 -154.2096724827 0.475E-03 0.1797979981 0.0052769616 6785.8316 + 23 -154.2097185500 0.450E-03 0.1798999250 0.0052899643 6938.8526 + 24 -154.2096641269 0.434E-03 0.1795798526 0.0052800337 7137.8869 + 26 -154.2097881865 0.436E-03 0.1803333279 0.0053011678 7169.4782 + 27 -154.2098002298 0.419E-03 0.1804046462 0.0053045214 7368.9540 + 28 -154.2097257019 0.411E-03 0.1797215778 0.0052988711 7712.5076 + 29 -154.2096832995 0.404E-03 0.1794509378 0.0052913362 7784.3426 + 30 -154.2097604418 0.392E-03 0.1797880858 0.0053076957 8017.4235 + 31 -154.2097442528 0.374E-03 0.1795467314 0.0053087466 8221.7654 + 32 -154.2096891758 0.363E-03 0.1793091121 0.0052971137 8239.1149 + 33 -154.2096630286 0.358E-03 0.1791077313 0.0052944447 8318.8833 + 34 -154.2095994446 0.353E-03 0.1787795596 0.0052821774 8453.8799 + 35 -154.2096049221 0.343E-03 0.1787333443 0.0052848640 8605.8846 + 37 -154.2096725931 0.338E-03 0.1789146418 0.0053026491 8834.5913 + 39 -154.2096555262 0.329E-03 0.1788316094 0.0052989720 8894.8296 + 41 -154.2096756780 0.340E-03 0.1788580216 0.0053050738 8952.0831 + 42 -154.2095661383 0.345E-03 0.1781833036 0.0052869474 9123.8384 + 43 -154.2095784333 0.337E-03 0.1782506754 0.0052888867 9205.8850 + 44 -154.2095059153 0.337E-03 0.1777583340 0.0052781888 9219.5589 + 45 -154.2095717642 0.336E-03 0.1781162864 0.0052900385 9256.1533 + 46 -154.2096015771 0.328E-03 0.1783262075 0.0052944889 9279.4428 + 47 -154.2095304012 0.329E-03 0.1777839745 0.0052853739 9377.8438 + 48 -154.2095685756 0.324E-03 0.1779832841 0.0052925847 9443.4235 + 49 -154.2095925340 0.311E-03 0.1781134252 0.0052970883 9458.6833 + 50 -154.2096413735 0.309E-03 0.1783793118 0.0053063165 9534.1939 + 51 -154.2097023628 0.309E-03 0.1787350063 0.0053171892 9588.0783 + 52 -154.2097099977 0.305E-03 0.1787940999 0.0053178017 9623.6288 + 53 -154.2097245511 0.300E-03 0.1788737340 0.0053200641 9663.4295 + 54 -154.2097287419 0.293E-03 0.1788814027 0.0053218542 9720.8619 + 55 -154.2097533135 0.288E-03 0.1789881994 0.0053271253 9812.5420 + 58 -154.2096373097 0.277E-03 0.1783315303 0.0053058742 9862.6583 + 60 -154.2096310397 0.270E-03 0.1782544679 0.0053057452 9880.6478 + 61 -154.2096721324 0.269E-03 0.1785597826 0.0053116016 9932.9032 + 62 -154.2096428688 0.266E-03 0.1783797289 0.0053072337 9974.2967 + 63 -154.2096694004 0.264E-03 0.1784398577 0.0053144812 10050.9017 + 65 -154.2096192052 0.260E-03 0.1781974703 0.0053042542 10124.2497 + 68 -154.2095528097 0.257E-03 0.1777569319 0.0052941166 10138.6446 + 69 -154.2096094035 0.257E-03 0.1781249394 0.0053029175 10177.2154 + 70 -154.2096098404 0.253E-03 0.1780904122 0.0053040440 10183.4044 + 71 -154.2095611818 0.254E-03 0.1778397962 0.0052947406 10263.1932 + 72 -154.2095177685 0.255E-03 0.1776227429 0.0052861880 10284.3694 + 73 -154.2095787220 0.258E-03 0.1780086830 0.0052959710 10304.1038 + 74 -154.2095844621 0.255E-03 0.1780616310 0.0052962088 10414.3547 + 76 -154.2095488483 0.249E-03 0.1778468013 0.0052903670 10461.8455 + 77 -154.2095697583 0.246E-03 0.1779926871 0.0052933896 10514.1063 + 78 -154.2095903273 0.244E-03 0.1780992607 0.0052970818 10539.8648 + 79 -154.2095830252 0.241E-03 0.1780467607 0.0052958141 10547.5511 + 80 -154.2096229505 0.241E-03 0.1782786019 0.0053029906 10626.4012 + 81 -154.2096192701 0.238E-03 0.1782315142 0.0053029430 10648.8099 + 82 -154.2095870423 0.237E-03 0.1780554062 0.0052967696 10688.1073 + 83 -154.2096226094 0.237E-03 0.1783183203 0.0053014364 10712.4912 + 84 -154.2096182994 0.236E-03 0.1783234601 0.0053005100 10759.3618 + 85 -154.2095984724 0.234E-03 0.1782103061 0.0052967285 10846.4649 + 87 -154.2095422600 0.233E-03 0.1778753583 0.0052868057 10931.3929 + 89 -154.2096120074 0.234E-03 0.1783552395 0.0052970126 10948.4979 + 90 -154.2096140460 0.232E-03 0.1783695044 0.0052972679 10963.5799 + 91 -154.2096258034 0.228E-03 0.1784250043 0.0052997790 11030.1054 + 92 -154.2096525586 0.227E-03 0.1786003437 0.0053041833 11082.1817 + 93 -154.2096213360 0.227E-03 0.1783992802 0.0052992613 11089.7547 + 94 -154.2095711693 0.228E-03 0.1780903347 0.0052909294 11127.4758 + 96 -154.2096026223 0.228E-03 0.1782808997 0.0052960389 11228.8232 + 98 -154.2096339297 0.225E-03 0.1784876142 0.0053010579 11260.0750 + 100 -154.2096539159 0.219E-03 0.1785988166 0.0053049106 11271.1816 + 101 -154.2096697614 0.218E-03 0.1787445150 0.0053062244 11281.4802 + 103 -154.2097089097 0.215E-03 0.1789955352 0.0053125063 11351.6022 + 104 -154.2097167697 0.213E-03 0.1790434316 0.0053136816 11466.0051 + 105 -154.2097067103 0.212E-03 0.1789811559 0.0053119328 11473.2823 + 106 -154.2097072407 0.210E-03 0.1789719432 0.0053122581 11485.9863 + 107 -154.2097015772 0.208E-03 0.1789524655 0.0053108503 11557.4826 + 110 -154.2096311377 0.206E-03 0.1785001743 0.0052996724 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0.0052513005 18132.2416 + 557 -154.2093556009 0.839E-04 0.1769109678 0.0052516294 18183.4056 + 569 -154.2093514478 0.821E-04 0.1768849478 0.0052509451 18196.3876 + 576 -154.2093640936 0.821E-04 0.1769572086 0.0052531875 18200.2887 + 577 -154.2093677947 0.821E-04 0.1769800639 0.0052537633 18249.8382 + 584 -154.2093858540 0.815E-04 0.1770904383 0.0052567639 18325.9177 + 592 -154.2093625654 0.812E-04 0.1769609393 0.0052525586 18332.3296 + 593 -154.2093644183 0.811E-04 0.1769746561 0.0052528048 18383.8711 + 601 -154.2093614066 0.808E-04 0.1769597399 0.0052522604 18396.7365 + 604 -154.2093610428 0.805E-04 0.1769590931 0.0052521255 18444.7528 + 606 -154.2093585596 0.801E-04 0.1769522399 0.0052514616 18449.5725 + 608 -154.2093573985 0.798E-04 0.1769429637 0.0052513160 18469.3565 + 611 -154.2093584063 0.799E-04 0.1769472681 0.0052514731 18616.8428 + 640 -154.2093480764 0.780E-04 0.1769234228 0.0052487582 18621.0936 + 642 -154.2093474906 0.779E-04 0.1769236119 0.0052485935 18629.9297 + 645 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0.1768066953 0.0052474397 19071.5376 + 743 -154.2093291707 0.732E-04 0.1767705617 0.0052464712 19072.8880 + 744 -154.2093325442 0.732E-04 0.1767921585 0.0052470192 19087.4605 + 746 -154.2093366393 0.731E-04 0.1768146930 0.0052477612 19126.6852 + 748 -154.2093353162 0.729E-04 0.1768054783 0.0052475572 19134.2930 + 755 -154.2093308266 0.724E-04 0.1767888402 0.0052465758 19138.9874 + 760 -154.2093386303 0.722E-04 0.1768332020 0.0052479589 19146.1387 + 761 -154.2093357031 0.722E-04 0.1768143768 0.0052474936 19167.5386 + 768 -154.2093388066 0.717E-04 0.1768417558 0.0052477826 19170.3103 + 770 -154.2093432545 0.716E-04 0.1768692790 0.0052485181 19240.2519 + 778 -154.2093343122 0.713E-04 0.1768271484 0.0052466931 19245.6626 + 786 -154.2093422825 0.708E-04 0.1768742183 0.0052480284 19257.0346 + 795 -154.2093486547 0.710E-04 0.1769227009 0.0052488527 19266.6646 + 797 -154.2093456627 0.709E-04 0.1769092811 0.0052482312 19284.4313 + 804 -154.2093492027 0.704E-04 0.1769359967 0.0052486570 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0.648E-04 0.1768529680 0.0052460209 19654.0608 + 955 -154.2093358764 0.645E-04 0.1768564995 0.0052463561 19672.0605 + 958 -154.2093344881 0.645E-04 0.1768490893 0.0052460920 19706.0666 + 966 -154.2093313107 0.642E-04 0.1768317377 0.0052454831 19764.5016 + 975 -154.2093378350 0.640E-04 0.1768675624 0.0052466680 19770.6680 + 991 -154.2093362231 0.635E-04 0.1768582076 0.0052463818 19775.3330 + 1004 -154.2093339106 0.630E-04 0.1768382831 0.0052461214 19818.1855 + 1016 -154.2093479645 0.629E-04 0.1769263090 0.0052484167 19831.0703 + 1018 -154.2093473950 0.628E-04 0.1769210592 0.0052483618 19890.6518 + 1054 -154.2093431213 0.615E-04 0.1768918198 0.0052476878 19911.1625 + 1060 -154.2093446511 0.613E-04 0.1768986362 0.0052479930 19916.1516 + 1070 -154.2093519941 0.610E-04 0.1769514903 0.0052490761 19950.3018 + 1078 -154.2093476299 0.608E-04 0.1769312521 0.0052481884 19996.1273 + 1089 -154.2093516190 0.604E-04 0.1769566872 0.0052487958 20024.7890 + 1090 -154.2093538136 0.603E-04 0.1769690354 0.0052491944 20027.2427 + 1103 -154.2093582121 0.600E-04 0.1769851883 0.0052502068 20031.5298 + 1107 -154.2093560381 0.599E-04 0.1769717817 0.0052498369 20056.5481 + 1117 -154.2093582182 0.596E-04 0.1769890010 0.0052501098 20067.0868 + 1126 -154.2093576869 0.593E-04 0.1769756026 0.0052502551 20068.5628 + 1127 -154.2093584242 0.592E-04 0.1769817805 0.0052503468 20210.4917 +========== ================= =========== =============== =============== ================= + n_d = 55004191 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252744.343237 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 53954189 + +.. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252744.458682 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 53954189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9475258194382555 + +Summary at N_det = 55004191 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17961885 +# PT2 -0.02976652 0.00005796 +# rPT2 -0.02961091 0.00005766 +# +# E+PT2 -154.20938537 0.00005796 +# E+rPT2 -154.20922976 0.00005766 +# ============ ============================= + + N_det = 55004191 + N_states = 1 + N_sop = 1967193 + + * State 1 + < S^2 > = 1.974682353315630E-011 + E = -154.179618854610 + Variance = 0.177132723525614 + PT norm = 7.249348372361862E-002 + PT2 = -2.976651943856437E-002 + rPT2 = -2.961090509556052E-002 + E+PT2 = -154.209385374048 +/- 5.796410749307357E-005 + E+rPT2 = -154.209229759705 +/- 5.766108091571521E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.5234698069519 + Ven = -555.419064770771 + Vee = 148.502933624012 + Vecp = 0.000000000000000E+000 + T = 154.213042485198 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0364 -154.21400090 + -0.0422 -154.21354351 + -0.0466 -154.21350771 + -0.0496 -154.21358958 + -0.0528 -154.21360603 + -0.0576 -154.21328159 + -0.0628 -154.21311497 + =========== =================== + +* Number of unique beta determinants 3850972 +* Number of unique alpha determinants 3850972 + +.. >>>>> [ RES MEM : 53.925861 GB ] [ VIRT MEM : 66.942806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299366.572254 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 110008437 +* Number of threads for diagonalization 72 +* Memory(Gb) 108.0923696495593 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1796188554 0.000000 0.146E-02 + 2 -154.1867171521 0.000000 0.219E-03 diff --git a/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.scf.out new file mode 100644 index 0000000..895c12c --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.scf.out @@ -0,0 +1,330 @@ +Date: 25/02/2021 16:05:24 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D2h_CASPT2 + + +Task server running : tcp://172.28.0.240:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001499 s ] [ CPU TIME: 0.057158 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.003072 s ] [ CPU TIME: 0.057891 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004106 s ] [ CPU TIME: 0.058512 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.005672 s ] [ CPU TIME: 0.059255 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006141 s ] [ CPU TIME: 0.059595 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041777 s ] [ CPU TIME: 1.253852 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054963 s ] [ CPU TIME: 1.938539 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058339 s ] [ CPU TIME: 2.109053 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061729 s ] [ CPU TIME: 2.286955 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064803 s ] [ CPU TIME: 2.451398 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066416 s ] [ CPU TIME: 2.539064 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068551 s ] [ CPU TIME: 2.654950 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070951 s ] [ CPU TIME: 2.785157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073239 s ] [ CPU TIME: 2.908279 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -0.676938 -0.782757 +C 6.000000 0.000000 -0.676938 0.782757 +C 6.000000 0.000000 0.676938 0.782757 +C 6.000000 0.000000 0.676938 -0.782757 +H 1.000000 0.000000 -1.437981 -1.544163 +H 1.000000 0.000000 -1.437981 1.544163 +H 1.000000 0.000000 1.437981 1.544163 +H 1.000000 0.000000 1.437981 -1.544163 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076838 s ] [ CPU TIME: 3.114553 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082961 s ] [ CPU TIME: 3.474428 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083962 s ] [ CPU TIME: 3.534123 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142504 s ] [ CPU TIME: 7.055948 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143133 s ] [ CPU TIME: 7.093818 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143758 s ] [ CPU TIME: 7.132672 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022785 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145506 s ] [ CPU TIME: 7.239424 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146792 s ] [ CPU TIME: 7.318675 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023003 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147575 s ] [ CPU TIME: 7.366735 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 36.5085754394531 MB + Number of AO integrals : 3172943 + cpu time : 76.6275400000000 s + wall time : 1.44498801231384 s ( x 53.0298793810041 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.093266 GB ] [ VIRT MEM : 5.275990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.618622 s ] [ CPU TIME: 85.811633 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.623007 s ] [ CPU TIME: 86.111389 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.096603 GB ] [ VIRT MEM : 5.378841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.623415 s ] [ CPU TIME: 86.140371 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.703725 s ] [ CPU TIME: 91.266140 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.098545 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.703999 s ] [ CPU TIME: 91.286032 s ] <<<<< .. + +* Nuclear repulsion energy 98.52346980695194 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105343 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.729027 s ] [ CPU TIME: 93.007615 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.731379 s ] [ CPU TIME: 93.169457 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.732640 s ] [ CPU TIME: 93.256016 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.733268 s ] [ CPU TIME: 93.299111 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.379025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.733865 s ] [ CPU TIME: 93.340229 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.105354 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.734215 s ] [ CPU TIME: 93.363963 s ] <<<<< .. + + Energy of the guess = -150.082409799989 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -153.5280776209 -3.4456678209 0.2300501082 0.0000000000 1 + 2 -153.6240007300 -0.0959231092 0.0838383937 0.0000000000 2 + 3 -153.6444248848 -0.0204241548 0.0090533867 0.0000000000 3 + 4 -153.6449246891 -0.0004998043 0.0013746320 0.0000000000 4 + 5 -153.6449332009 -0.0000085118 0.0008703519 0.0000000000 5 + 6 -153.6449343921 -0.0000011912 0.0009977295 0.5000000000 0 + 7 -153.6449347152 -0.0000003231 0.0002696780 0.2500000000 1 + 8 -153.6449348906 -0.0000001754 0.0001843618 0.1250000000 0 + 9 -153.6449349668 -0.0000000762 0.0001098536 0.0625000000 1 + 10 -153.6449349921 -0.0000000253 0.0000560271 0.0312500000 0 + 11 -153.6449349986 -0.0000000065 0.0000255007 0.0156250000 1 + 12 -153.6449350000 -0.0000000014 0.0000108546 0.0078125000 0 + 13 -153.6449350002 -0.0000000003 0.0000044892 0.0039062500 1 + 14 -153.6449350003 -0.0000000000 0.0000018402 0.0019531250 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.107094 GB ] [ VIRT MEM : 5.382935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.709291 s ] [ CPU TIME: 226.675162 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2504044066 + 2 -11.2499554577 + 3 -11.2489133547 + 4 -11.2484608134 + 5 -1.1594169805 + 6 -0.9125778323 + 7 -0.8320106690 + 8 -0.7071176699 + 9 -0.6993643051 + 10 -0.5557714060 + 11 -0.5384300557 + 12 -0.4717509333 + 13 -0.4653675665 + 14 -0.2728342395 + 15 0.0625404447 + 16 0.0826348177 + 17 0.0849574594 + 18 0.0874640215 + 19 0.1018260315 + 20 0.1334392693 + 21 0.1402362419 + 22 0.1633197843 + 23 0.1647196295 + 24 0.1666344891 + 25 0.1717693683 + 26 0.1775989992 + 27 0.1967391823 + 28 0.2190217241 + 29 0.2517787144 + 30 0.2524618180 + 31 0.2903988511 + 32 0.3069573883 + 33 0.3306368247 + 34 0.3491274340 + 35 0.3918669334 + 36 0.4177960514 + 37 0.4301168820 + 38 0.4928873168 + 39 0.5201216689 + 40 0.7742186454 + 41 0.7974274149 + 42 0.8949156325 + 43 0.9049746085 + 44 0.9179344258 + 45 0.9251620625 + 46 0.9617377821 + 47 0.9995063000 + 48 1.0139613084 + 49 1.0598924125 + 50 1.0997062022 + 51 1.1002262582 + 52 1.1616130363 + 53 1.1827296397 + 54 1.2252959499 + 55 1.2505157270 + 56 1.2981113910 + 57 1.4391190892 + 58 1.4920695453 + 59 1.5363797828 + 60 1.5570505488 + 61 1.6417234189 + 62 1.7947064495 + 63 1.8592314035 + 64 1.8831087530 + 65 1.9076707552 + 66 2.0445442642 + 67 2.2084948202 + 68 2.3310656055 + 69 2.3392278060 + 70 2.3883910629 + 71 2.5812633658 + 72 2.6282806999 + 73 2.7128389564 + 74 2.7684005875 + 75 2.8101317910 + 76 2.9017061825 + 77 2.9823042950 + 78 3.0791715513 + 79 3.2986291501 + 80 3.3893969232 +======== ================ + + +.. >>>>> [ RES MEM : 0.107468 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.713689 s ] [ CPU TIME: 226.968477 s ] <<<<< .. + +* SCF energy -153.6449350002909 + +.. >>>>> [ RES MEM : 0.107616 GB ] [ VIRT MEM : 5.557259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.796935 s ] [ CPU TIME: 232.426268 s ] <<<<< .. + +Wall time: 0:00:05 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fc.out new file mode 100644 index 0000000..d635e96 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fci.out new file mode 100644 index 0000000..af49842 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fci.out @@ -0,0 +1,4358 @@ +Date: 01/03/2021 09:01:06 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.107:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001624 s ] [ CPU TIME: 0.178898 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023347 s ] [ CPU TIME: 1.409029 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.027004 s ] [ CPU TIME: 1.616536 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028405 s ] [ CPU TIME: 1.696115 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.034462 s ] [ CPU TIME: 2.021382 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049812 s ] [ CPU TIME: 2.966377 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020248 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054282 s ] [ CPU TIME: 3.210586 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020298 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058301 s ] [ CPU TIME: 3.436114 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020515 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061660 s ] [ CPU TIME: 3.653941 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020515 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062618 s ] [ CPU TIME: 3.717359 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131900 s ] [ CPU TIME: 6.808871 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134423 s ] [ CPU TIME: 6.975945 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022152 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137207 s ] [ CPU TIME: 7.161552 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139638 s ] [ CPU TIME: 7.324303 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 242.481685638428 MB + Number of AO integrals : 21361807 + cpu time : 421.379702000000 s + wall time : 7.26469016075134 s ( x 58.0038092025688 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.253883 GB ] [ VIRT MEM : 5.399918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.372046 s ] [ CPU TIME: 425.605548 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 44.85294 % in 6.08478116989136 s 332.016708374023 MB + 82.35294 % in 8.50557518005371 s 350.059062957764 MB + Molecular integrals provided: + Size of MO map 350.244400024414 MB + Number of MO integrals: 18377771 + cpu time : 596.705400000000 s + wall time : 10.3774890899658 s ( x 57.4999785426867 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115570 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.707104 s ] [ CPU TIME: 1021.954179 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115570 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.708508 s ] [ CPU TIME: 1022.048339 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116306 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.711641 s ] [ CPU TIME: 1022.258938 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116306 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.712201 s ] [ CPU TIME: 1022.296992 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.119320 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.724948 s ] [ CPU TIME: 1023.153928 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.119503 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.765380 s ] [ CPU TIME: 1025.836482 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.119503 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.766018 s ] [ CPU TIME: 1025.880067 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.119984 GB ] [ VIRT MEM : 6.321346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.768059 s ] [ CPU TIME: 1026.011588 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.770821 s ] [ CPU TIME: 1026.189382 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.771446 s ] [ CPU TIME: 1026.232803 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.772647 s ] [ CPU TIME: 1026.314491 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.773260 s ] [ CPU TIME: 1026.356718 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.037609 GB ] [ VIRT MEM : 8.252041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.049769 s ] [ CPU TIME: 1092.947245 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.037609 GB ] [ VIRT MEM : 8.252041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.051422 s ] [ CPU TIME: 1092.951310 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.039940 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.067754 s ] [ CPU TIME: 1093.998415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.039940 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.068658 s ] [ CPU TIME: 1094.060359 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040607 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.074342 s ] [ CPU TIME: 1094.430369 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040607 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.076336 s ] [ CPU TIME: 1094.566020 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.084103 s ] [ CPU TIME: 1095.098751 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.084793 s ] [ CPU TIME: 1095.146319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.085772 s ] [ CPU TIME: 1095.212800 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.086709 s ] [ CPU TIME: 1095.276926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.086977 s ] [ CPU TIME: 1095.295830 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.087958 s ] [ CPU TIME: 1095.362145 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.045891 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.096287 s ] [ CPU TIME: 1095.932835 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.045891 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.096914 s ] [ CPU TIME: 1095.975858 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.046108 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.097539 s ] [ CPU TIME: 1096.018917 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.046108 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.098677 s ] [ CPU TIME: 1096.096337 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.046349 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.101293 s ] [ CPU TIME: 1096.274280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.046349 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.102024 s ] [ CPU TIME: 1096.320867 s ] <<<<< .. + +* Energy of state 1 -153.6133117468609 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.116454 s ] [ CPU TIME: 1110.562519 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.117149 s ] [ CPU TIME: 1110.611636 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.118479 s ] [ CPU TIME: 1110.705767 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.118795 s ] [ CPU TIME: 1110.728015 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.119071 s ] [ CPU TIME: 1110.748089 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6133117468609 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.048481 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.154677 s ] [ CPU TIME: 1112.537158 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.048958 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.107346 s ] [ CPU TIME: 1125.692648 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.048958 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.113033 s ] [ CPU TIME: 1126.091775 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.048992 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.251696 s ] [ CPU TIME: 1135.793650 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.3375113908934314E-12 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.61331175 +# PT2 -0.69103696 0.00000000 +# rPT2 -0.42104815 0.00000000 +# +# E+PT2 -154.30434871 0.00000000 +# E+rPT2 -154.03435990 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.613311746861 + Variance = 1.64927918183218 + PT norm = 0.800768532033488 + PT2 = -0.691036959079666 + rPT2 = -0.421048151222068 + E+PT2 = -154.304348705941 +/- 0.000000000000000E+000 + E+rPT2 = -154.034359898083 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.048992 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.253309 s ] [ CPU TIME: 1135.908313 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.927085597105 + Vee = 149.094791936039 + Vecp = 0.000000000000000E+000 + T = 153.350635753467 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.278126 s ] [ CPU TIME: 1137.649278 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.297098 s ] [ CPU TIME: 1138.966890 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.311729 s ] [ CPU TIME: 1139.981909 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.049812 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.521335 s ] [ CPU TIME: 1154.794224 s ] <<<<< .. + +* Energy of state 1 -153.6548881953534 +* S^2 of state 1 0.4206597619291884E-17 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.049988 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.628469 s ] [ CPU TIME: 1162.321667 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.049988 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.628777 s ] [ CPU TIME: 1162.343867 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6548881953534 + +.. >>>>> [ RES MEM : 3.053509 GB ] [ VIRT MEM : 8.339142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.635128 s ] [ CPU TIME: 1162.793187 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.053509 GB ] [ VIRT MEM : 8.339142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.635412 s ] [ CPU TIME: 1162.814011 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8923371993005276E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2728101750 0.00 1.5954164119 0.3363675457 0.3930 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.056538 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.046560 s ] [ CPU TIME: 1178.833693 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 3.056538 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.046861 s ] [ CPU TIME: 1178.855244 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8249856900860780E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65488820 +# PT2 -0.61792198 0.00000000 +# rPT2 -0.46238924 0.00000000 +# +# E+PT2 -154.27281018 0.00000000 +# E+rPT2 -154.11727744 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 4.206597619291884E-018 + E = -153.654888195353 + Variance = 1.59541641193164 + PT norm = 0.579972021487994 + PT2 = -0.617921979690506 + rPT2 = -0.462389244392142 + E+PT2 = -154.272810175044 +/- 0.000000000000000E+000 + E+rPT2 = -154.117277439746 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.212988047738 + Vee = 148.467647359533 + Vecp = 0.000000000000000E+000 + T = 153.222106332115 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4210 -153.18986656 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.056557 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.107968 s ] [ CPU TIME: 1183.052729 s ] <<<<< .. + +* Energy of state 1 -153.6827527471544 +* S^2 of state 1 -0.1519728688221467E-17 +* Saved determinants 24 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.191250 s ] [ CPU TIME: 1188.809774 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.191540 s ] [ CPU TIME: 1188.830904 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6827527471544 + +.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.195211 s ] [ CPU TIME: 1189.086638 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.195496 s ] [ CPU TIME: 1189.107242 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 24 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9085828363895416E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 23 -154.2510265683 0.00 1.5709205150 0.2518791171 0.4625 +========== ================= =========== =============== =============== ================= + n_d = 24 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.676823 s ] [ CPU TIME: 1210.459208 s ] <<<<< .. + +* Number of generators 24 + +.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.677102 s ] [ CPU TIME: 1210.478109 s ] <<<<< .. + +* Number of selectors 24 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1326785722502948 + +Summary at N_det = 24 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68275275 +# PT2 -0.56827382 0.00000000 +# rPT2 -0.45393666 0.00000000 +# +# E+PT2 -154.25102657 0.00000000 +# E+rPT2 -154.13668940 0.00000000 +# ============ ============================= + + N_det = 24 + N_states = 1 + N_sop = 8 + + * State 1 + < S^2 > = -1.519728688221467E-018 + E = -153.682752747154 + Variance = 1.57092051503278 + PT norm = 0.501875599237061 + PT2 = -0.568273821162289 + rPT2 = -0.453936656819043 + E+PT2 = -154.251026568317 +/- 0.000000000000000E+000 + E+rPT2 = -154.136689403973 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.588028731545 + Vee = 148.740097594126 + Vecp = 0.000000000000000E+000 + T = 153.296832229528 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4624 -155.17918699 + -0.4210 -153.06358416 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.060345 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.755212 s ] [ CPU TIME: 1215.734361 s ] <<<<< .. + +* Energy of state 1 -153.6989619500201 +* S^2 of state 1 -0.8285533188963129E-18 +* Saved determinants 54 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 25 +* Number of unique alpha determinants 25 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.827797 s ] [ CPU TIME: 1220.760762 s ] <<<<< .. + +* Number of generators 54 + +.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.828074 s ] [ CPU TIME: 1220.781079 s ] <<<<< .. + +* Number of selectors 54 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6989619500201 + +.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.832546 s ] [ CPU TIME: 1221.097035 s ] <<<<< .. + +* Number of generators 54 + +.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.832824 s ] [ CPU TIME: 1221.116986 s ] <<<<< .. + +* Number of selectors 54 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 54 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9410741105675698E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 51 -154.2417495010 0.00 1.5514885059 0.2272073198 0.7216 +========== ================= =========== =============== =============== ================= + n_d = 54 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.060658 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.600958 s ] [ CPU TIME: 1264.653664 s ] <<<<< .. + +* Number of generators 54 + +.. >>>>> [ RES MEM : 3.060658 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.601233 s ] [ CPU TIME: 1264.672731 s ] <<<<< .. + +* Number of selectors 54 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1622331583868567 + +Summary at N_det = 54 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69896195 +# PT2 -0.54278755 0.00000000 +# rPT2 -0.44229491 0.00000000 +# +# E+PT2 -154.24174950 0.00000000 +# E+rPT2 -154.14125686 0.00000000 +# ============ ============================= + + N_det = 54 + N_states = 1 + N_sop = 18 + + * State 1 + < S^2 > = -8.285533188963129E-019 + E = -153.698961950020 + Variance = 1.55148850587875 + PT norm = 0.476662689732521 + PT2 = -0.542787551027706 + rPT2 = -0.442294909977937 + E+PT2 = -154.241749501048 +/- 0.000000000000000E+000 + E+rPT2 = -154.141256859998 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.071044018112 + Vee = 149.050116795578 + Vecp = 0.000000000000000E+000 + T = 153.453619111776 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4539 -154.31478430 + -0.4624 -154.65012296 + -0.4210 -153.14139064 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.064514 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.665544 s ] [ CPU TIME: 1269.014314 s ] <<<<< .. + +* Energy of state 1 -153.7087048458228 +* S^2 of state 1 -0.1397053177733004E-17 +* Saved determinants 114 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 49 +* Number of unique alpha determinants 49 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.777700 s ] [ CPU TIME: 1276.776132 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.777983 s ] [ CPU TIME: 1276.796648 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7087048458228 + +.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.782530 s ] [ CPU TIME: 1277.113736 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.782780 s ] [ CPU TIME: 1277.131458 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 114 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1006056658923626E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 15 -154.2258766892 0.215E-01 1.5204358641 0.2085055992 1.0001 + 110 -154.2369561737 0.00 1.5387332516 0.2135996989 1.0574 +========== ================= =========== =============== =============== ================= + n_d = 114 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.859921 s ] [ CPU TIME: 1346.893754 s ] <<<<< .. + +* Number of generators 114 + +.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.860193 s ] [ CPU TIME: 1346.912264 s ] <<<<< .. + +* Number of selectors 114 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1797598998961001 + +Summary at N_det = 114 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70870485 +# PT2 -0.52825133 0.00000000 +# rPT2 -0.43527642 0.00000000 +# +# E+PT2 -154.23695617 0.00000000 +# E+rPT2 -154.14398126 0.00000000 +# ============ ============================= + + N_det = 114 + N_states = 1 + N_sop = 35 + + * State 1 + < S^2 > = -1.397053177733004E-018 + E = -153.708704845823 + Variance = 1.53873325162957 + PT norm = 0.462168474535913 + PT2 = -0.528251327878246 + rPT2 = -0.435276416413667 + E+PT2 = -154.236956173701 +/- 0.000000000000000E+000 + E+rPT2 = -154.143981262236 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.452361378635 + Vee = 149.293016729111 + Vecp = 0.000000000000000E+000 + T = 153.582293642964 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4423 -154.31294459 + -0.4539 -154.31415033 + -0.4624 -154.54082440 + -0.4210 -153.34229104 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.089039 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.959049 s ] [ CPU TIME: 1353.569360 s ] <<<<< .. + +* Energy of state 1 -153.7182095527982 +* S^2 of state 1 -0.2986289347087001E-17 +* Saved determinants 229 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 101 +* Number of unique alpha determinants 101 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.160531 s ] [ CPU TIME: 1367.292877 s ] <<<<< .. + +* Number of generators 229 + +.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.160792 s ] [ CPU TIME: 1367.310993 s ] <<<<< .. + +* Number of selectors 229 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7182095527982 + +.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.165160 s ] [ CPU TIME: 1367.611450 s ] <<<<< .. + +* Number of generators 229 + +.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.165443 s ] [ CPU TIME: 1367.631590 s ] <<<<< .. + +* Number of selectors 229 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 229 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1130606543272734E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1848791201 0.743E-01 1.5022319317 0.1726465743 1.3563 + 224 -154.2332876987 0.00 1.5209413096 0.2044279941 1.8037 +========== ================= =========== =============== =============== ================= + n_d = 229 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.089127 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.986378 s ] [ CPU TIME: 1488.510797 s ] <<<<< .. + +* Number of generators 229 + +.. >>>>> [ RES MEM : 3.089127 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.986669 s ] [ CPU TIME: 1488.529734 s ] <<<<< .. + +* Number of selectors 229 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1969721150114696 + +Summary at N_det = 229 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71820955 +# PT2 -0.51507815 0.00000000 +# rPT2 -0.42765375 0.00000000 +# +# E+PT2 -154.23328770 0.00000000 +# E+rPT2 -154.14586330 0.00000000 +# ============ ============================= + + N_det = 229 + N_states = 1 + N_sop = 68 + + * State 1 + < S^2 > = -2.986289347087001E-018 + E = -153.718209552798 + Variance = 1.52094130961114 + PT norm = 0.452137140760010 + PT2 = -0.515078145887558 + rPT2 = -0.427653748028205 + E+PT2 = -154.233287698686 +/- 0.000000000000000E+000 + E+rPT2 = -154.145863300826 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.538212657924 + Vee = 149.336764979673 + Vecp = 0.000000000000000E+000 + T = 153.614891964715 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4353 -154.25145111 + -0.4423 -154.28016315 + -0.4539 -154.29810226 + -0.4624 -154.46562551 + -0.4210 -153.61607865 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.212708 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.270155 s ] [ CPU TIME: 1507.880942 s ] <<<<< .. + +* Energy of state 1 -153.7304587869089 +* S^2 of state 1 -0.3502462497844944E-18 +* Saved determinants 459 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 199 +* Number of unique alpha determinants 199 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.357747 s ] [ CPU TIME: 1513.790371 s ] <<<<< .. + +* Number of generators 459 + +.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.358028 s ] [ CPU TIME: 1513.811228 s ] <<<<< .. + +* Number of selectors 459 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7304587869089 + +.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.362060 s ] [ CPU TIME: 1514.095961 s ] <<<<< .. + +* Number of generators 459 + +.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.362337 s ] [ CPU TIME: 1514.116080 s ] <<<<< .. + +* Number of selectors 459 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 459 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1379706311970949E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1659089498 0.884E-01 1.4097269739 0.1587330685 2.0321 + 383 -154.2291448221 0.227E-02 1.4989839015 0.1934916248 3.0532 + 452 -154.2299023960 0.00 1.4989861670 0.1938036854 3.4176 +========== ================= =========== =============== =============== ================= + n_d = 459 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.213154 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.797831 s ] [ CPU TIME: 1750.867149 s ] <<<<< .. + +* Number of generators 459 + +.. >>>>> [ RES MEM : 3.213154 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.798110 s ] [ CPU TIME: 1750.885285 s ] <<<<< .. + +* Number of selectors 459 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2187577693062023 + +Summary at N_det = 459 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73045879 +# PT2 -0.49944361 0.00000000 +# rPT2 -0.41836327 0.00000000 +# +# E+PT2 -154.22990240 0.00000000 +# E+rPT2 -154.14882205 0.00000000 +# ============ ============================= + + N_det = 459 + N_states = 1 + N_sop = 133 + + * State 1 + < S^2 > = -3.502462497844944E-019 + E = -153.730458786909 + Variance = 1.49898616703979 + PT norm = 0.440231399852368 + PT2 = -0.499443609100943 + rPT2 = -0.418363266257562 + E+PT2 = -154.229902396010 +/- 0.000000000000000E+000 + E+rPT2 = -154.148822053166 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.567703408037 + Vee = 149.326733108310 + Vecp = 0.000000000000000E+000 + T = 153.642165352081 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4277 -154.28205877 + -0.4353 -154.26895974 + -0.4423 -154.27808474 + -0.4539 -154.29056728 + -0.4624 -154.41212867 + -0.4210 -153.89518528 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.708134 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.424429 s ] [ CPU TIME: 1791.899424 s ] <<<<< .. + +* Energy of state 1 -153.7462396043663 +* S^2 of state 1 0.5611129790754976E-17 +* Saved determinants 924 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 365 +* Number of unique alpha determinants 365 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.515718 s ] [ CPU TIME: 1797.875033 s ] <<<<< .. + +* Number of generators 922 + +.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.516007 s ] [ CPU TIME: 1797.896673 s ] <<<<< .. + +* Number of selectors 922 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7462396043663 + +.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.520054 s ] [ CPU TIME: 1798.186393 s ] <<<<< .. + +* Number of generators 922 + +.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.520389 s ] [ CPU TIME: 1798.211003 s ] <<<<< .. + +* Number of selectors 922 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 922 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1883315645158291E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1493533177 0.979E-01 1.3823156447 0.1416469360 2.6196 + 479 -154.2249109615 0.184E-02 1.4602870411 0.1820875445 3.6218 + 644 -154.2252347995 0.159E-02 1.4618872683 0.1820706409 4.6223 + 816 -154.2256113773 0.137E-02 1.4632073523 0.1821890616 5.6253 + 912 -154.2257792417 0.00 1.4649394343 0.1820180551 6.0909 +========== ================= =========== =============== =============== ================= + n_d = 924 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.710682 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.638260 s ] [ CPU TIME: 2222.271091 s ] <<<<< .. + +* Number of generators 922 + +.. >>>>> [ RES MEM : 3.710682 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.638538 s ] [ CPU TIME: 2222.289769 s ] <<<<< .. + +* Number of selectors 922 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2467917652134637 + +Summary at N_det = 924 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74623960 +# PT2 -0.47953964 0.00000000 +# rPT2 -0.40569570 0.00000000 +# +# E+PT2 -154.22577924 0.00000000 +# E+rPT2 -154.15193530 0.00000000 +# ============ ============================= + + N_det = 924 + N_states = 1 + N_sop = 252 + + * State 1 + < S^2 > = 5.611129790754976E-018 + E = -153.746239604366 + Variance = 1.46493943432954 + PT norm = 0.426635740500885 + PT2 = -0.479539637298606 + rPT2 = -0.405695695798061 + E+PT2 = -154.225779241665 +/- 0.000000000000000E+000 + E+rPT2 = -154.151935300164 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.525926765349 + Vee = 149.271269390654 + Vecp = 0.000000000000000E+000 + T = 153.640071609592 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4184 -154.25164115 + -0.4277 -154.26349784 + -0.4353 -154.26277118 + -0.4423 -154.26927599 + -0.4539 -154.27974363 + -0.4624 -154.36561665 + -0.4210 -154.11155022 + =========== =================== + +* Number of unique alpha determinants 639 +* Number of unique beta determinants 639 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.684797 s ] [ CPU TIME: 2225.359961 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.685608 s ] [ CPU TIME: 2225.416501 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.686212 s ] [ CPU TIME: 2225.460575 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.686489 s ] [ CPU TIME: 2225.480430 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1849 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4464432597160339E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7462676692 0.000023 0.114E-01 + 2 -153.7668821758 0.000007 0.251E-02 + 3 -153.7673626724 0.000008 0.188E-03 + 4 -153.7676389539 0.000003 0.838E-04 + 5 -153.7677106970 0.000000 0.219E-05 + 6 -153.7677137930 0.000000 0.100E-06 + 7 -153.7677139198 0.000000 0.257E-08 + 8 -153.7677139231 0.000000 0.797E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.712494 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.724016 s ] [ CPU TIME: 2228.135135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.712494 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.724316 s ] [ CPU TIME: 2228.157201 s ] <<<<< .. + +* Energy of state 1 -153.7677139230897 +* S^2 of state 1 0.1874729322138719E-09 +* Saved determinants 1849 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.919761 s ] [ CPU TIME: 2240.848307 s ] <<<<< .. + +* Number of generators 1847 + +.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.920045 s ] [ CPU TIME: 2240.869404 s ] <<<<< .. + +* Number of selectors 1847 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7677139230897 + +.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.932691 s ] [ CPU TIME: 2241.773118 s ] <<<<< .. + +* Number of generators 1847 + +.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.932971 s ] [ CPU TIME: 2241.793758 s ] <<<<< .. + +* Number of selectors 1847 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 +* Number of tasks 1847 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2885240200906992E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2208449908 0.729E-03 1.4183327991 0.1670554807 3.7299 +========== ================= =========== =============== =============== ================= + n_d = 1849 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.231598 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.348542 s ] [ CPU TIME: 2541.596214 s ] <<<<< .. + +* Number of generators 1847 + +.. >>>>> [ RES MEM : 3.231598 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.348834 s ] [ CPU TIME: 2541.617514 s ] <<<<< .. + +* Number of selectors 1847 +* Number of comb teeth 38 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2847007821498707 + +Summary at N_det = 1849 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76771392 +# PT2 -0.45269573 0.00011818 +# rPT2 -0.38792923 0.00010127 +# +# E+PT2 -154.22040965 0.00011818 +# E+rPT2 -154.15564316 0.00010127 +# ============ ============================= + + N_det = 1849 + N_states = 1 + N_sop = 474 + + * State 1 + < S^2 > = 1.874729322138719E-010 + E = -153.767713923090 + Variance = 1.41643718539873 + PT norm = 0.408600559848541 + PT2 = -0.452695731461225 + rPT2 = -0.387929232426863 + E+PT2 = -154.220409654551 +/- 1.181755723881030E-004 + E+rPT2 = -154.155643155517 +/- 1.012683705679001E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.508896721873 + Vee = 149.219426714417 + Vecp = 0.000000000000000E+000 + T = 153.653409923629 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4057 -154.23660387 + -0.4184 -154.24227748 + -0.4277 -154.25015723 + -0.4353 -154.25260661 + -0.4423 -154.25802301 + -0.4539 -154.26676871 + -0.4624 -154.32505455 + =========== =================== + +* Number of unique alpha determinants 1135 +* Number of unique beta determinants 1135 + +.. >>>>> [ RES MEM : 3.231781 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.403872 s ] [ CPU TIME: 2545.460549 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3701 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8385822176933289E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7677328039 0.000013 0.148E-01 + 2 -153.7972843769 0.000004 0.813E-02 + 3 -153.7988446789 0.000004 0.741E-03 + 4 -153.8002608874 0.000007 0.207E-03 + 5 -153.8004953957 0.000002 0.147E-04 + 6 -153.8005145948 0.000000 0.113E-05 + 7 -153.8005160281 0.000000 0.302E-07 + 8 -153.8005160667 0.000000 0.109E-08 + 9 -153.8005160680 0.000000 0.593E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.236839 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.486026 s ] [ CPU TIME: 2551.277586 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.236839 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.486332 s ] [ CPU TIME: 2551.300032 s ] <<<<< .. + +* Energy of state 1 -153.8005160680405 +* S^2 of state 1 0.1890012973125788E-09 +* Saved determinants 3701 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.236893 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.096417 s ] [ CPU TIME: 2579.289904 s ] <<<<< .. + +* Number of generators 3699 + +.. >>>>> [ RES MEM : 3.236893 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.096721 s ] [ CPU TIME: 2579.311525 s ] <<<<< .. + +* Number of selectors 3699 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8005160680405 + +.. >>>>> [ RES MEM : 3.237720 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.109199 s ] [ CPU TIME: 2580.182641 s ] <<<<< .. + +* Number of generators 3699 + +.. >>>>> [ RES MEM : 3.237720 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.109486 s ] [ CPU TIME: 2580.203158 s ] <<<<< .. + +* Number of selectors 3699 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 +* Number of tasks 3699 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4891085524111986E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2109918869 0.274E-03 1.3298830209 0.1455935426 6.9396 +========== ================= =========== =============== =============== ================= + n_d = 3701 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.257118 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.784007 s ] [ CPU TIME: 3104.985213 s ] <<<<< .. + +* Number of generators 3699 + +.. >>>>> [ RES MEM : 3.257118 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.784296 s ] [ CPU TIME: 3105.005419 s ] <<<<< .. + +* Number of selectors 3699 +* Number of comb teeth 55 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3431943406868645 + +Summary at N_det = 3701 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.80051607 +# PT2 -0.41043730 0.00006625 +# rPT2 -0.35827181 0.00005783 +# +# E+PT2 -154.21095336 0.00006625 +# E+rPT2 -154.15878788 0.00005783 +# ============ ============================= + + N_det = 3701 + N_states = 1 + N_sop = 902 + + * State 1 + < S^2 > = 1.890012973125788E-010 + E = -153.800516068041 + Variance = 1.32934783118691 + PT norm = 0.381579739497470 + PT2 = -0.410437295246635 + rPT2 = -0.358271809938620 + E+PT2 = -154.210953363287 +/- 6.625122266574733E-005 + E+rPT2 = -154.158787877979 +/- 5.783086900239102E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.445615809473 + Vee = 149.125094269300 + Vecp = 0.000000000000000E+000 + T = 153.651659311395 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3879 -154.19677720 + -0.4057 -154.20942498 + -0.4184 -154.21792383 + -0.4277 -154.22566050 + -0.4353 -154.23031121 + -0.4423 -154.23584388 + -0.4539 -154.24385972 + =========== =================== + +* Number of unique alpha determinants 1911 +* Number of unique beta determinants 1911 + +.. >>>>> [ RES MEM : 3.257771 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.844136 s ] [ CPU TIME: 3109.081874 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7403 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1558785140514374E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8005447621 0.000019 0.191E-01 + 2 -153.8437008115 0.000008 0.875E-02 + 3 -153.8458977449 0.000018 0.101E-02 + 4 -153.8474829731 0.000007 0.178E-03 + 5 -153.8477374332 0.000001 0.139E-04 + 6 -153.8477593051 0.000000 0.119E-05 + 7 -153.8477611036 0.000000 0.300E-07 + 8 -153.8477611493 0.000000 0.772E-09 + 9 -153.8477611504 0.000000 0.396E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.262611 GB ] [ VIRT MEM : 8.816109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.980843 s ] [ CPU TIME: 3118.698093 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.981687 s ] [ CPU TIME: 3118.758500 s ] <<<<< .. + +* Energy of state 1 -153.8477611504268 +* S^2 of state 1 0.1712191520701091E-09 +* Saved determinants 7403 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.219255 s ] [ CPU TIME: 3130.494220 s ] <<<<< .. + +* Number of generators 7392 + +.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.219618 s ] [ CPU TIME: 3130.519313 s ] <<<<< .. + +* Number of selectors 7392 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8477611504268 + +.. >>>>> [ RES MEM : 3.257000 GB ] [ VIRT MEM : 8.807053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.231402 s ] [ CPU TIME: 3131.354821 s ] <<<<< .. + +* Number of generators 7392 + +.. >>>>> [ RES MEM : 3.257000 GB ] [ VIRT MEM : 8.807053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.231721 s ] [ CPU TIME: 3131.377582 s ] <<<<< .. + +* Number of selectors 7392 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 +* Number of tasks 7392 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8900543987751007E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1994129880 0.713E-03 1.1993336137 0.1182044928 14.0432 + 40 -154.1995928742 0.970E-04 1.2004937069 0.1182331783 15.1034 +========== ================= =========== =============== =============== ================= + n_d = 7403 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.282459 GB ] [ VIRT MEM : 8.824150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.073687 s ] [ CPU TIME: 4245.816670 s ] <<<<< .. + +* Number of generators 7392 + +.. >>>>> [ RES MEM : 3.282459 GB ] [ VIRT MEM : 8.824150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.073990 s ] [ CPU TIME: 4245.839060 s ] <<<<< .. + +* Number of selectors 7392 +* Number of comb teeth 75 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4269991240496497 + +Summary at N_det = 7403 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.84776115 +# PT2 -0.35181068 0.00009690 +# rPT2 -0.31461356 0.00008666 +# +# E+PT2 -154.19957183 0.00009690 +# E+rPT2 -154.16237471 0.00008666 +# ============ ============================= + + N_det = 7403 + N_states = 1 + N_sop = 1674 + + * State 1 + < S^2 > = 1.712191520701091E-010 + E = -153.847761150427 + Variance = 1.20033931256450 + PT norm = 0.343847545688641 + PT2 = -0.351810675761108 + rPT2 = -0.314613557833918 + E+PT2 = -154.199571826188 +/- 9.690217478529759E-005 + E+rPT2 = -154.162374708261 +/- 8.665665959423091E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.308303433317 + Vee = 148.948986994520 + Vecp = 0.000000000000000E+000 + T = 153.643209127633 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3583 -154.18822241 + -0.3879 -154.19114601 + -0.4057 -154.19737409 + -0.4184 -154.20292602 + -0.4277 -154.20827951 + -0.4353 -154.21220716 + -0.4423 -154.21651586 + =========== =================== + +* Number of unique alpha determinants 3255 +* Number of unique beta determinants 3255 + +.. >>>>> [ RES MEM : 3.284893 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.167999 s ] [ CPU TIME: 4252.427511 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14812 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2938407659530640E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8477702148 0.000006 0.238E-01 + 2 -153.9060846442 0.000003 0.481E-02 + 3 -153.9076559439 0.000003 0.535E-03 + 4 -153.9083305896 0.000002 0.840E-04 + 5 -153.9084609303 0.000000 0.456E-05 + 6 -153.9084687592 0.000000 0.396E-06 + 7 -153.9084693904 0.000000 0.143E-07 + 8 -153.9084694137 0.000000 0.423E-09 + 9 -153.9084694143 0.000000 0.226E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.303349 GB ] [ VIRT MEM : 8.839142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.639305 s ] [ CPU TIME: 4285.801907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.296768 GB ] [ VIRT MEM : 8.829201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.640593 s ] [ CPU TIME: 4285.893303 s ] <<<<< .. + +* Energy of state 1 -153.9084694143443 +* S^2 of state 1 0.1636323080666989E-09 +* Saved determinants 14812 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.290421 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.619782 s ] [ CPU TIME: 4315.226649 s ] <<<<< .. + +* Number of generators 14798 + +.. >>>>> [ RES MEM : 3.290421 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.620109 s ] [ CPU TIME: 4315.250408 s ] <<<<< .. + +* Number of selectors 14798 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9084694143443 + +.. >>>>> [ RES MEM : 3.291618 GB ] [ VIRT MEM : 8.826485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.632402 s ] [ CPU TIME: 4316.119407 s ] <<<<< .. + +* Number of generators 14798 + +.. >>>>> [ RES MEM : 3.291618 GB ] [ VIRT MEM : 8.826485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.632730 s ] [ CPU TIME: 4316.142997 s ] <<<<< .. + +* Number of selectors 14798 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 15190 +* Number of fragmented tasks 392 +* Number of threads for PT2 72 +* Memory (Gb) 0.1692852879315615 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1929524770 0.449E-03 1.0431094912 0.0885236307 14.2693 + 20 -154.1927463309 0.242E-03 1.0424526500 0.0884571121 15.4109 +========== ================= =========== =============== =============== ================= + n_d = 14812 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.503021 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.502996 s ] [ CPU TIME: 5441.008832 s ] <<<<< .. + +* Number of generators 14798 + +.. >>>>> [ RES MEM : 3.503021 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.503304 s ] [ CPU TIME: 5441.031545 s ] <<<<< .. + +* Number of selectors 14798 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5305374453964110 + +Summary at N_det = 14812 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.90846941 +# PT2 -0.28428260 0.00022977 +# rPT2 -0.26117944 0.00021110 +# +# E+PT2 -154.19275201 0.00022977 +# E+rPT2 -154.16964885 0.00021110 +# ============ ============================= + + N_det = 14812 + N_states = 1 + N_sop = 3168 + + * State 1 + < S^2 > = 1.636323080666989E-010 + E = -153.908469414344 + Variance = 1.04248863184959 + PT norm = 0.297417278597827 + PT2 = -0.284282598930952 + rPT2 = -0.261179439434333 + E+PT2 = -154.192752013275 +/- 2.297746682055596E-004 + E+rPT2 = -154.169648853779 +/- 2.111012748012549E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.220628331693 + Vee = 148.785489570698 + Vecp = 0.000000000000000E+000 + T = 153.658323185914 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3146 -154.20520399 + -0.3583 -154.19871091 + -0.3879 -154.19747859 + -0.4057 -154.19948669 + -0.4184 -154.20203777 + -0.4277 -154.20488864 + -0.4353 -154.20720741 + =========== =================== + +* Number of unique alpha determinants 5688 +* Number of unique beta determinants 5688 + +.. >>>>> [ RES MEM : 3.504925 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.186372 s ] [ CPU TIME: 5465.789615 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 29627 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5621923878788948E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9084712556 0.000001 0.235E-01 + 2 -153.9736771340 0.000002 0.239E-02 + 3 -153.9747085870 0.000003 0.240E-03 + 4 -153.9749947423 0.000001 0.284E-04 + 5 -153.9750425534 0.000001 0.136E-05 + 6 -153.9750446439 0.000000 0.103E-06 + 7 -153.9750447956 0.000000 0.500E-08 + 8 -153.9750448040 0.000000 0.207E-09 + 9 -153.9750448044 0.000000 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.540695 GB ] [ VIRT MEM : 9.059925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.180523 s ] [ CPU TIME: 5537.188005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.527454 GB ] [ VIRT MEM : 9.039623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.182582 s ] [ CPU TIME: 5537.336136 s ] <<<<< .. + +* Energy of state 1 -153.9750448043540 +* S^2 of state 1 0.5496492009609122E-10 +* Saved determinants 29627 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.523655 GB ] [ VIRT MEM : 9.028713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.729511 s ] [ CPU TIME: 5562.599477 s ] <<<<< .. + +* Number of generators 29604 + +.. >>>>> [ RES MEM : 3.523655 GB ] [ VIRT MEM : 9.028713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.729894 s ] [ CPU TIME: 5562.627253 s ] <<<<< .. + +* Number of selectors 29604 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -153.9750448043540 + +.. >>>>> [ RES MEM : 3.525291 GB ] [ VIRT MEM : 9.032261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.744487 s ] [ CPU TIME: 5563.674834 s ] <<<<< .. + +* Number of generators 29604 + +.. >>>>> [ RES MEM : 3.525291 GB ] [ VIRT MEM : 9.032261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.744852 s ] [ CPU TIME: 5563.701389 s ] <<<<< .. + +* Number of selectors 29604 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 30796 +* Number of fragmented tasks 596 +* Number of threads for PT2 72 +* Memory (Gb) 0.3297747711837292 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1906033958 0.625E-03 0.8561501861 0.0618378542 19.3647 + 19 -154.1912385656 0.280E-03 0.8592927156 0.0619547307 21.2225 + 20 -154.1913723441 0.254E-03 0.8601097515 0.0619731689 23.9767 +========== ================= =========== =============== =============== ================= + n_d = 29627 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.831509 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.195834 s ] [ CPU TIME: 7303.245202 s ] <<<<< .. + +* Number of generators 29604 + +.. >>>>> [ RES MEM : 3.831509 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.196146 s ] [ CPU TIME: 7303.269603 s ] <<<<< .. + +* Number of selectors 29604 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6398054146348063 + +Summary at N_det = 29627 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.97504480 +# PT2 -0.21626140 0.00021648 +# rPT2 -0.20364674 0.00020385 +# +# E+PT2 -154.19130620 0.00021648 +# E+rPT2 -154.17869155 0.00020385 +# ============ ============================= + + N_det = 29627 + N_states = 1 + N_sop = 6096 + + * State 1 + < S^2 > = 5.496492009609122E-011 + E = -153.975044804354 + Variance = 0.860109592956726 + PT norm = 0.248885107245877 + PT2 = -0.216261395117118 + rPT2 = -0.203646742706843 + E+PT2 = -154.191306199471 +/- 2.164809255841761E-004 + E+rPT2 = -154.178691547061 +/- 2.038534678346308E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.209800069499 + Vee = 148.666797832908 + Vecp = 0.000000000000000E+000 + T = 153.699611271500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2612 -154.21069969 + -0.3146 -154.20847555 + -0.3583 -154.20448156 + -0.3879 -154.20280294 + -0.4057 -154.20326658 + -0.4184 -154.20437451 + -0.4277 -154.20585433 + =========== =================== + +* Number of unique alpha determinants 10354 +* Number of unique beta determinants 10354 + +.. >>>>> [ RES MEM : 3.835354 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.675085 s ] [ CPU TIME: 7337.193496 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 59255 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1092960797250271 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9750491352 0.000002 0.212E-01 + 2 -154.0396771888 0.000002 0.147E-02 + 3 -154.0404932519 0.000000 0.126E-03 + 4 -154.0406491766 0.000000 0.896E-05 + 5 -154.0406652112 0.000000 0.500E-06 + 6 -154.0406659900 0.000000 0.391E-07 + 7 -154.0406660572 0.000000 0.194E-08 + 8 -154.0406660608 0.000000 0.730E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.878292 GB ] [ VIRT MEM : 9.372910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.676483 s ] [ CPU TIME: 7552.751715 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.854504 GB ] [ VIRT MEM : 9.332375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.680084 s ] [ CPU TIME: 7553.011123 s ] <<<<< .. + +* Energy of state 1 -154.0406660608173 +* S^2 of state 1 0.7655145517226921E-10 +* Saved determinants 59255 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.831940 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.541423 s ] [ CPU TIME: 7590.136267 s ] <<<<< .. + +* Number of generators 59189 + +.. >>>>> [ RES MEM : 3.831940 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.541873 s ] [ CPU TIME: 7590.169012 s ] <<<<< .. + +* Number of selectors 59189 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.0406660608173 + +.. >>>>> [ RES MEM : 3.833195 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.560621 s ] [ CPU TIME: 7591.514196 s ] <<<<< .. + +* Number of generators 59189 + +.. >>>>> [ RES MEM : 3.833195 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.561034 s ] [ CPU TIME: 7591.544965 s ] <<<<< .. + +* Number of selectors 59189 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 75084 +* Number of fragmented tasks 12723 +* Number of threads for PT2 72 +* Memory (Gb) 0.6507677586004138 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1952140237 0.486E-04 0.6793305372 0.0399892304 20.2322 + 12 -154.1937745557 0.552E-03 0.6728695897 0.0396325628 22.7657 + 13 -154.1937420985 0.508E-03 0.6727791320 0.0396304489 24.0492 +========== ================= =========== =============== =============== ================= + n_d = 59255 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.359093 GB ] [ VIRT MEM : 9.759430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.856659 s ] [ CPU TIME: 9320.596928 s ] <<<<< .. + +* Number of generators 59189 + +.. >>>>> [ RES MEM : 4.359093 GB ] [ VIRT MEM : 9.759430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.857078 s ] [ CPU TIME: 9320.627512 s ] <<<<< .. + +* Number of selectors 59189 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7437485809409564 + +Summary at N_det = 59255 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.04066606 +# PT2 -0.15307604 0.00050752 +# rPT2 -0.14724082 0.00048817 +# +# E+PT2 -154.19374210 0.00050752 +# E+rPT2 -154.18790688 0.00048817 +# ============ ============================= + + N_det = 59255 + N_states = 1 + N_sop = 11807 + + * State 1 + < S^2 > = 7.655145517226921E-011 + E = -154.040666060817 + Variance = 0.672779131978072 + PT norm = 0.199073978546979 + PT2 = -0.153076037646437 + rPT2 = -0.147240817930370 + E+PT2 = -154.193742098464 +/- 5.075154055769233E-004 + E+rPT2 = -154.187906878748 +/- 4.881690470850061E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.273905652525 + Vee = 148.602387858159 + Vecp = 0.000000000000000E+000 + T = 153.762505572811 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2036 -154.21196238 + -0.2612 -154.21144044 + -0.3146 -154.21012566 + -0.3583 -154.20761633 + -0.3879 -154.20621570 + -0.4057 -154.20617246 + -0.4184 -154.20664887 + =========== =================== + +* Number of unique beta determinants 19715 +* Number of unique alpha determinants 19715 + +.. >>>>> [ RES MEM : 4.354015 GB ] [ VIRT MEM : 9.751892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.388720 s ] [ CPU TIME: 9430.246984 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 118512 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2155367583036423 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0406662062 0.000000 0.145E-01 + 2 -154.0883694740 0.000001 0.560E-03 + 3 -154.0888092861 0.000000 0.609E-04 + 4 -154.0888767587 0.000000 0.214E-05 + 5 -154.0888806857 0.000000 0.181E-06 + 6 -154.0888809813 0.000000 0.113E-07 + 7 -154.0888810012 0.000000 0.668E-09 + 8 -154.0888810026 0.000000 0.369E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.454082 GB ] [ VIRT MEM : 9.899334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.722356 s ] [ CPU TIME: 10240.888724 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.406559 GB ] [ VIRT MEM : 9.819248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.728706 s ] [ CPU TIME: 10241.345653 s ] <<<<< .. + +* Energy of state 1 -154.0888810025543 +* S^2 of state 1 0.1050841605607709E-10 +* Saved determinants 118512 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.358585 GB ] [ VIRT MEM : 9.766022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.448848 s ] [ CPU TIME: 10303.085553 s ] <<<<< .. + +* Number of generators 118288 + +.. >>>>> [ RES MEM : 4.358585 GB ] [ VIRT MEM : 9.766022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.449412 s ] [ CPU TIME: 10303.125571 s ] <<<<< .. + +* Number of selectors 118288 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.0888810025543 + +.. >>>>> [ RES MEM : 4.368225 GB ] [ VIRT MEM : 9.774178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.495220 s ] [ CPU TIME: 10306.323256 s ] <<<<< .. + +* Number of generators 118288 + +.. >>>>> [ RES MEM : 4.368225 GB ] [ VIRT MEM : 9.774178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.495783 s ] [ CPU TIME: 10306.362993 s ] <<<<< .. + +* Number of selectors 118288 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 165405 +* Number of fragmented tasks 18829 +* Number of threads for PT2 72 +* Memory (Gb) 1.292762613892555 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1964220124 0.215E-02 0.5154152569 0.0251708884 19.8279 + 5 -154.1970523860 0.120E-02 0.5212752517 0.0252305866 21.3412 + 6 -154.1975350974 0.108E-02 0.5239587930 0.0253128142 28.8889 + 8 -154.1981046574 0.887E-03 0.5274435669 0.0254127222 34.8059 + 10 -154.1983130074 0.626E-03 0.5268710029 0.0255129570 36.8401 + 12 -154.1985972593 0.563E-03 0.5289191727 0.0255503314 39.8154 + 14 -154.1984174678 0.486E-03 0.5282876062 0.0254984633 42.7163 + 15 -154.1985628260 0.475E-03 0.5285971878 0.0255443513 48.0479 + 19 -154.1984895066 0.393E-03 0.5284155160 0.0255202782 50.6569 + 20 -154.1985171431 0.374E-03 0.5285961701 0.0255226854 51.9299 + 21 -154.1985057653 0.356E-03 0.5287412015 0.0255152395 53.0865 + 22 -154.1986238075 0.359E-03 0.5294773532 0.0255411094 54.4534 + 23 -154.1985741821 0.347E-03 0.5293814261 0.0255241875 55.9925 + 24 -154.1984914162 0.342E-03 0.5289316350 0.0255072370 57.3181 + 25 -154.1986080395 0.328E-03 0.5297120548 0.0255283634 59.0609 + 26 -154.1985532743 0.319E-03 0.5297215075 0.0255080074 60.4629 + 27 -154.1986886664 0.336E-03 0.5305841563 0.0255312042 66.4135 + 28 -154.1987380106 0.328E-03 0.5310412648 0.0255333962 68.7309 + 30 -154.1989717675 0.347E-03 0.5318771652 0.0255928495 69.7584 + 32 -154.1988727986 0.356E-03 0.5313680996 0.0255707710 73.0709 + 33 -154.1989393322 0.352E-03 0.5316613062 0.0255863809 74.5419 + 34 -154.1989339960 0.341E-03 0.5317910013 0.0255797559 76.6829 + 35 -154.1989305096 0.331E-03 0.5319631042 0.0255740360 77.7339 + 37 -154.1991101575 0.333E-03 0.5332363773 0.0255992250 80.1189 + 38 -154.1991575234 0.328E-03 0.5336345270 0.0256039322 82.0099 + 39 -154.1992141896 0.324E-03 0.5339490268 0.0256150307 83.3139 + 41 -154.1992993714 0.295E-03 0.5341375964 0.0256420298 86.2329 + 42 -154.1993096722 0.288E-03 0.5342561117 0.0256433634 89.5039 + 43 -154.1993014889 0.281E-03 0.5343355218 0.0256392835 91.9509 + 47 -154.1993243018 0.250E-03 0.5346333684 0.0256395195 99.2534 + 51 -154.1994069220 0.242E-03 0.5351629489 0.0256576531 101.3370 + 53 -154.1994336654 0.218E-03 0.5350785230 0.0256715640 103.1690 + 54 -154.1994743468 0.218E-03 0.5353998194 0.0256757693 105.2903 + 56 -154.1993998983 0.226E-03 0.5347746443 0.0256702622 107.3691 + 58 -154.1994180965 0.231E-03 0.5348613479 0.0256730961 108.8110 + 60 -154.1994567028 0.237E-03 0.5351318060 0.0256778160 113.2423 +========== ================= =========== =============== =============== ================= + n_d = 118512 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.435280 GB ] [ VIRT MEM : 10.688026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.234834 s ] [ CPU TIME: 18415.220977 s ] <<<<< .. + +* Number of generators 118288 + +.. >>>>> [ RES MEM : 5.435280 GB ] [ VIRT MEM : 10.688026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.235389 s ] [ CPU TIME: 18415.261132 s ] <<<<< .. + +* Number of selectors 118288 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8152277314987051 + +Summary at N_det = 118512 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08888100 +# PT2 -0.11055537 0.00023677 +# rPT2 -0.10778830 0.00023084 +# +# E+PT2 -154.19943637 0.00023677 +# E+rPT2 -154.19666930 0.00023084 +# ============ ============================= + + N_det = 118512 + N_states = 1 + N_sop = 23157 + + * State 1 + < S^2 > = 1.050841605607709E-011 + E = -154.088881002554 + Variance = 0.535138413324409 + PT norm = 0.160222688895480 + PT2 = -0.110555365499820 + rPT2 = -0.107788298666405 + E+PT2 = -154.199436368054 +/- 2.367662903641436E-004 + E+rPT2 = -154.196669301221 +/- 2.308403170169848E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.320882402318 + Vee = 148.566346843074 + Vecp = 0.000000000000000E+000 + T = 153.797308395953 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1472 -154.22060913 + -0.2036 -154.21617627 + -0.2612 -154.21448237 + -0.3146 -154.21297078 + -0.3583 -154.21090009 + -0.3879 -154.20961038 + -0.4057 -154.20932265 + =========== =================== + +* Number of unique beta determinants 40022 +* Number of unique alpha determinants 40022 + +.. >>>>> [ RES MEM : 5.443459 GB ] [ VIRT MEM : 10.692444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275.076672 s ] [ CPU TIME: 18722.401079 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 237036 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4327137134969234 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0888812823 0.000000 0.684E-02 + 2 -154.1113553813 0.000001 0.443E-03 + 3 -154.1117530679 0.000000 0.405E-04 + 4 -154.1118589406 0.000000 0.140E-04 + 5 -154.1118842020 0.000000 0.839E-06 + 6 -154.1118858836 0.000000 0.784E-07 + 7 -154.1118860185 0.000000 0.522E-08 + 8 -154.1118860286 0.000000 0.280E-09 + 9 -154.1118860292 0.000000 0.152E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.709988 GB ] [ VIRT MEM : 10.986828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.752024 s ] [ CPU TIME: 21262.650381 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.604057 GB ] [ VIRT MEM : 10.827152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.780411 s ] [ CPU TIME: 21264.690034 s ] <<<<< .. + +* Energy of state 1 -154.1118860292028 +* S^2 of state 1 0.4224770619885583E-10 +* Saved determinants 237036 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.499973 GB ] [ VIRT MEM : 10.720703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313.922927 s ] [ CPU TIME: 21346.778608 s ] <<<<< .. + +* Number of generators 235303 + +.. >>>>> [ RES MEM : 5.499973 GB ] [ VIRT MEM : 10.720703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 313.923782 s ] [ CPU TIME: 21346.839734 s ] <<<<< .. + +* Number of selectors 235303 +* Number of comb teeth 100 +* pt2_n_tasks_max 24 +* PT2 Energy denominator -154.1118860292028 + +.. >>>>> [ RES MEM : 5.521049 GB ] [ VIRT MEM : 10.741970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314.024758 s ] [ CPU TIME: 21353.990364 s ] <<<<< .. + +* Number of generators 235303 + +.. >>>>> [ RES MEM : 5.521049 GB ] [ VIRT MEM : 10.741970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 314.025577 s ] [ CPU TIME: 21354.048596 s ] <<<<< .. + +* Number of selectors 235303 +* Number of comb teeth 100 +* pt2_n_tasks_max 24 +* Number of tasks 327613 +* Number of fragmented tasks 22990 +* Number of threads for PT2 72 +* Memory (Gb) 2.576828318871557 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2023686347 0.153E-02 0.4668291335 0.0193655027 35.8666 + 4 -154.2024959480 0.104E-02 0.4651133891 0.0194566440 38.4200 + 5 -154.2022080113 0.845E-03 0.4620091501 0.0194591376 39.9776 + 6 -154.2029652411 0.105E-02 0.4672888181 0.0195625410 48.4227 + 8 -154.2033267427 0.886E-03 0.4707294628 0.0195728279 55.3015 + 9 -154.2041617562 0.116E-02 0.4757410948 0.0197252924 59.1756 + 10 -154.2045530505 0.116E-02 0.4771400638 0.0198240866 61.0072 + 11 -154.2043386369 0.107E-02 0.4766062851 0.0197617098 63.6800 + 13 -154.2045902470 0.910E-03 0.4781823788 0.0197979157 68.2346 + 14 -154.2043943717 0.865E-03 0.4770476483 0.0197588708 74.7336 + 15 -154.2045917270 0.845E-03 0.4781062678 0.0197988859 76.3825 + 17 -154.2047363326 0.782E-03 0.4790509820 0.0198186181 78.7947 + 19 -154.2046494643 0.665E-03 0.4784041873 0.0198075162 82.1605 + 20 -154.2044897498 0.651E-03 0.4775510395 0.0197772309 91.1893 + 22 -154.2043873789 0.595E-03 0.4767144384 0.0197676256 94.9476 + 23 -154.2044859057 0.577E-03 0.4778774045 0.0197661031 98.7238 + 24 -154.2045327269 0.554E-03 0.4783908272 0.0197666865 100.0856 + 26 -154.2045531466 0.499E-03 0.4785326810 0.0197695959 103.2752 + 27 -154.2045158021 0.482E-03 0.4783971966 0.0197618983 105.4946 + 28 -154.2046562533 0.485E-03 0.4793203044 0.0197831830 106.7796 + 29 -154.2046360723 0.469E-03 0.4790010648 0.0197852777 110.5378 + 30 -154.2045209520 0.467E-03 0.4783432644 0.0197644503 117.9507 + 31 -154.2045714352 0.455E-03 0.4788654410 0.0197656591 119.9803 + 33 -154.2046131886 0.441E-03 0.4788731887 0.0197826073 122.1177 + 34 -154.2045106548 0.440E-03 0.4782087510 0.0197657027 123.8886 + 35 -154.2045020863 0.428E-03 0.4779909453 0.0197680474 126.2385 + 36 -154.2044857881 0.416E-03 0.4780253137 0.0197603933 128.7482 + 37 -154.2045036483 0.421E-03 0.4779966859 0.0197691560 133.0226 + 40 -154.2044566262 0.405E-03 0.4778615692 0.0197629635 139.3836 + 41 -154.2044280832 0.396E-03 0.4778665446 0.0197526201 141.9481 + 42 -154.2044385822 0.386E-03 0.4778905829 0.0197567591 151.8945 + 47 -154.2045663312 0.319E-03 0.4789029155 0.0197761837 161.0575 + 50 -154.2043755871 0.322E-03 0.4776024938 0.0197507094 163.1596 + 51 -154.2043895779 0.315E-03 0.4777449014 0.0197506604 164.8496 + 52 -154.2044199566 0.311E-03 0.4778964152 0.0197556821 166.5951 + 54 -154.2043848434 0.301E-03 0.4775570988 0.0197530098 172.2076 + 58 -154.2044035036 0.278E-03 0.4776348733 0.0197578295 176.1200 + 60 -154.2044353355 0.270E-03 0.4779431849 0.0197592558 179.4086 + 62 -154.2044298694 0.270E-03 0.4779364608 0.0197577284 185.0521 + 64 -154.2044753219 0.267E-03 0.4782354572 0.0197661456 186.0696 + 65 -154.2045043636 0.264E-03 0.4785245983 0.0197686644 187.7866 + 70 -154.2043837574 0.250E-03 0.4777967272 0.0197505678 194.4626 + 73 -154.2044102045 0.242E-03 0.4781995970 0.0197476312 199.5356 + 74 -154.2044238391 0.239E-03 0.4782689496 0.0197505053 206.1596 + 79 -154.2043437287 0.225E-03 0.4777988861 0.0197357393 209.2510 + 80 -154.2043286163 0.222E-03 0.4776187547 0.0197353481 211.1751 + 82 -154.2042413086 0.226E-03 0.4771074770 0.0197195019 212.5596 + 84 -154.2042188900 0.223E-03 0.4768882313 0.0197190565 216.4196 + 85 -154.2041932883 0.222E-03 0.4767051827 0.0197151334 219.0516 + 87 -154.2042134146 0.216E-03 0.4767878914 0.0197186862 221.7016 + 91 -154.2041334893 0.218E-03 0.4761881244 0.0197081486 229.4404 + 92 -154.2041030089 0.218E-03 0.4759242352 0.0197057621 231.7606 + 96 -154.2040850213 0.215E-03 0.4758095241 0.0197033092 234.9344 + 98 -154.2041081142 0.211E-03 0.4758764102 0.0197104987 240.9516 + 103 -154.2040339106 0.196E-03 0.4753824915 0.0197004719 246.1816 + 104 -154.2040354247 0.194E-03 0.4754873389 0.0196982769 253.5656 + 113 -154.2040607318 0.183E-03 0.4754626965 0.0197083198 255.0266 + 114 -154.2040881680 0.184E-03 0.4755656596 0.0197156165 261.2566 + 117 -154.2041614240 0.177E-03 0.4760317010 0.0197267433 263.7000 + 120 -154.2041328547 0.174E-03 0.4758048005 0.0197230786 267.2925 + 121 -154.2041343003 0.172E-03 0.4758128870 0.0197234913 270.4742 + 122 -154.2041196087 0.171E-03 0.4757545388 0.0197200875 273.7385 +========== ================= =========== =============== =============== ================= + n_d = 237036 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.387405 GB ] [ VIRT MEM : 11.281796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 589.295362 s ] [ CPU TIME: 41004.556166 s ] <<<<< .. + +* Number of generators 235303 + +.. >>>>> [ RES MEM : 6.387405 GB ] [ VIRT MEM : 11.281796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 589.296294 s ] [ CPU TIME: 41004.622750 s ] <<<<< .. + +* Number of selectors 235303 +* Number of comb teeth 100 +* pt2_n_tasks_max 24 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8464307471820188 + +Summary at N_det = 237036 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11188603 +# PT2 -0.09224115 0.00017026 +# rPT2 -0.09045711 0.00016697 +# +# E+PT2 -154.20412718 0.00017026 +# E+rPT2 -154.20234314 0.00016697 +# ============ ============================= + + N_det = 237036 + N_states = 1 + N_sop = 42092 + + * State 1 + < S^2 > = 4.224770619885583E-011 + E = -154.111886029203 + Variance = 0.475782700857800 + PT norm = 0.140436758465210 + PT2 = -9.224114979954937E-002 + rPT2 = -9.045711095491393E-002 + E+PT2 = -154.204127179002 +/- 1.702648643330702E-004 + E+rPT2 = -154.202343140158 +/- 1.669717664856682E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.317617520623 + Vee = 148.527676533416 + Vecp = 0.000000000000000E+000 + T = 153.809708797268 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1078 -154.23195675 + -0.1472 -154.22428214 + -0.2036 -154.21945492 + -0.2612 -154.21728377 + -0.3146 -154.21561761 + -0.3583 -154.21370831 + -0.3879 -154.21247320 + =========== =================== + +* Number of unique beta determinants 74944 +* Number of unique alpha determinants 74944 + +.. >>>>> [ RES MEM : 6.184204 GB ] [ VIRT MEM : 11.076572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 597.790246 s ] [ CPU TIME: 41614.065543 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 474117 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8502963371574879 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1118860521 0.000000 0.251E-02 + 2 -154.1201256177 0.000000 0.104E-02 + 3 -154.1207980897 0.000000 0.202E-03 + 4 -154.1215045911 0.000001 0.196E-03 + 5 -154.1218724562 0.000000 0.369E-04 + 6 -154.1219570507 0.000000 0.604E-05 + 7 -154.1219704329 0.000000 0.616E-06 + 8 -154.1219715767 0.000000 0.325E-07 + 9 -154.1219716427 0.000000 0.173E-08 + 10 -154.1219716462 0.000000 0.105E-09 + 11 -154.1219716464 0.000000 0.854E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.453476 GB ] [ VIRT MEM : 11.409382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 684.832759 s ] [ CPU TIME: 47735.568563 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.987370 GB ] [ VIRT MEM : 10.878120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 684.927676 s ] [ CPU TIME: 47742.383989 s ] <<<<< .. + +* Energy of state 1 -154.1219716463713 +* S^2 of state 1 0.3061147824761749E-10 +* Saved determinants 474117 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.990826 GB ] [ VIRT MEM : 10.881664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 691.611236 s ] [ CPU TIME: 47863.994219 s ] <<<<< .. + +* Number of generators 468789 + +.. >>>>> [ RES MEM : 5.990826 GB ] [ VIRT MEM : 10.881664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 691.612590 s ] [ CPU TIME: 47864.089968 s ] <<<<< .. + +* Number of selectors 468789 +* Number of comb teeth 100 +* pt2_n_tasks_max 47 +* PT2 Energy denominator -154.1219716463713 + +.. >>>>> [ RES MEM : 6.048187 GB ] [ VIRT MEM : 10.938244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 691.840658 s ] [ CPU TIME: 47880.385021 s ] <<<<< .. + +* Number of generators 468789 + +.. >>>>> [ RES MEM : 6.048187 GB ] [ VIRT MEM : 10.938244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 691.841976 s ] [ CPU TIME: 47880.481251 s ] <<<<< .. + +* Number of selectors 468789 +* Number of comb teeth 100 +* pt2_n_tasks_max 47 +* Number of tasks 656436 +* Number of fragmented tasks 26976 +* Number of threads for PT2 72 +* Memory (Gb) 5.145264729969203 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2116267505 0.242E-02 0.4725238646 0.0186552404 59.2844 + 4 -154.2103258405 0.215E-02 0.4650763405 0.0184005631 77.4314 + 6 -154.2107207302 0.157E-02 0.4642761144 0.0185900716 83.3384 + 7 -154.2108631511 0.132E-02 0.4645193557 0.0186435630 97.9944 + 10 -154.2099510414 0.971E-03 0.4579985060 0.0185278792 104.6586 + 11 -154.2099242309 0.876E-03 0.4572683024 0.0185453529 110.4814 + 12 -154.2100493020 0.817E-03 0.4575605568 0.0185912112 114.0307 + 14 -154.2101056145 0.705E-03 0.4586787585 0.0185660886 117.5884 + 15 -154.2101351394 0.656E-03 0.4588925277 0.0185667901 125.2376 + 17 -154.2098851259 0.574E-03 0.4576751567 0.0185098048 133.0680 + 18 -154.2100317416 0.561E-03 0.4589724529 0.0185166789 137.8887 + 19 -154.2102126438 0.561E-03 0.4605698462 0.0185273718 142.4449 + 20 -154.2103609710 0.553E-03 0.4613681210 0.0185570449 150.2065 + 23 -154.2104578905 0.471E-03 0.4628225642 0.0185395471 156.2774 + 24 -154.2104425461 0.451E-03 0.4624559926 0.0185457227 158.9154 + 26 -154.2105575831 0.424E-03 0.4631446788 0.0185636173 162.5847 + 27 -154.2105006493 0.411E-03 0.4633778201 0.0185353203 170.5688 + 28 -154.2106806488 0.436E-03 0.4647250131 0.0185603663 180.3384 + 29 -154.2108734503 0.454E-03 0.4657131395 0.0185991199 182.4010 + 31 -154.2107272008 0.436E-03 0.4648825328 0.0185711070 193.2064 + 32 -154.2107337375 0.422E-03 0.4650414531 0.0185679767 203.7764 + 35 -154.2109051182 0.400E-03 0.4659781681 0.0185972500 210.0665 + 36 -154.2108374207 0.395E-03 0.4656633271 0.0185824149 212.6134 + 37 -154.2109468531 0.400E-03 0.4662818995 0.0186028325 217.0894 + 40 -154.2110869393 0.362E-03 0.4667450652 0.0186378290 225.4205 + 41 -154.2111238655 0.355E-03 0.4671145426 0.0186387591 229.7496 + 42 -154.2110783016 0.349E-03 0.4669336969 0.0186269372 233.1115 + 43 -154.2110304896 0.344E-03 0.4666895789 0.0186192589 238.4339 + 44 -154.2110237049 0.337E-03 0.4666318474 0.0186188431 241.1211 + 46 -154.2111624350 0.341E-03 0.4673808217 0.0186451853 245.4571 + 48 -154.2110426187 0.337E-03 0.4668072656 0.0186191191 249.3654 + 49 -154.2110997580 0.335E-03 0.4670116710 0.0186340181 252.6124 + 50 -154.2111552167 0.333E-03 0.4672715712 0.0186464256 259.6288 + 52 -154.2112163899 0.323E-03 0.4676672217 0.0186571796 263.4064 + 53 -154.2111820462 0.319E-03 0.4674944704 0.0186501977 266.1618 + 54 -154.2111542445 0.314E-03 0.4674137472 0.0186436393 283.8465 + 61 -154.2111471205 0.285E-03 0.4676352280 0.0186321179 287.3784 + 62 -154.2111864153 0.283E-03 0.4679321473 0.0186376440 289.4849 + 63 -154.2111840763 0.279E-03 0.4679152668 0.0186370110 297.3936 + 67 -154.2111802880 0.264E-03 0.4677879272 0.0186377488 305.6269 + 70 -154.2112362980 0.255E-03 0.4679761667 0.0186517684 307.7995 + 72 -154.2112461521 0.251E-03 0.4682478967 0.0186469718 308.8895 + 73 -154.2112593466 0.248E-03 0.4681765841 0.0186543933 313.2164 + 74 -154.2112283378 0.247E-03 0.4679382928 0.0186502379 318.9724 + 75 -154.2112808534 0.249E-03 0.4681731248 0.0186618361 322.7410 + 78 -154.2112709924 0.242E-03 0.4681782682 0.0186577741 337.4864 + 82 -154.2112803420 0.236E-03 0.4680589468 0.0186630112 341.2164 + 85 -154.2112550137 0.230E-03 0.4678732319 0.0186578218 345.5069 + 87 -154.2112215858 0.226E-03 0.4676453382 0.0186521957 348.3325 + 88 -154.2112239877 0.223E-03 0.4677052090 0.0186512308 354.0209 + 92 -154.2112676276 0.219E-03 0.4679002057 0.0186600069 366.3264 + 93 -154.2112964684 0.219E-03 0.4680604304 0.0186652997 370.1054 + 96 -154.2113855784 0.206E-03 0.4685211283 0.0186858407 373.0704 + 97 -154.2113722934 0.205E-03 0.4684322588 0.0186843273 376.2864 + 100 -154.2113915192 0.203E-03 0.4684555952 0.0186912048 394.2664 + 104 -154.2113827129 0.202E-03 0.4685222356 0.0186853707 400.7854 + 111 -154.2114248009 0.188E-03 0.4687499598 0.0186936252 403.0404 + 113 -154.2114173269 0.185E-03 0.4687883758 0.0186903603 405.0015 + 114 -154.2114225790 0.184E-03 0.4688175491 0.0186919081 410.8035 + 117 -154.2114276149 0.180E-03 0.4688270677 0.0186927137 412.4994 + 120 -154.2114111344 0.175E-03 0.4687180053 0.0186897752 416.5744 + 121 -154.2114175233 0.174E-03 0.4687638334 0.0186908890 424.0413 + 123 -154.2113942430 0.172E-03 0.4687109678 0.0186840976 429.4114 + 124 -154.2113761222 0.172E-03 0.4686211645 0.0186801369 434.3945 + 125 -154.2113538819 0.172E-03 0.4684746814 0.0186766109 435.4052 + 126 -154.2113417017 0.171E-03 0.4684064643 0.0186748286 437.6935 + 127 -154.2113596780 0.170E-03 0.4685719944 0.0186762993 440.4208 + 128 -154.2112841398 0.167E-03 0.4681803829 0.0186607286 442.7193 + 129 -154.2112791177 0.165E-03 0.4681222424 0.0186609316 444.9094 + 131 -154.2112791401 0.163E-03 0.4680995564 0.0186612908 455.0505 +========== ================= =========== =============== =============== ================= + n_d = 474117 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.437939 GB ] [ VIRT MEM : 10.934124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1150.650351 s ] [ CPU TIME: 80620.408666 s ] <<<<< .. + +* Number of generators 468789 + +.. >>>>> [ RES MEM : 6.437939 GB ] [ VIRT MEM : 10.934124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1150.651699 s ] [ CPU TIME: 80620.506219 s ] <<<<< .. + +* Number of selectors 468789 +* Number of comb teeth 100 +* pt2_n_tasks_max 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8529776744638743 + +Summary at N_det = 474117 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12197165 +# PT2 -0.08931050 0.00016081 +# rPT2 -0.08767447 0.00015786 +# +# E+PT2 -154.21128215 0.00016081 +# E+rPT2 -154.20964611 0.00015786 +# ============ ============================= + + N_det = 474117 + N_states = 1 + N_sop = 69320 + + * State 1 + < S^2 > = 3.061147824761749E-011 + E = -154.121971646371 + Variance = 0.468176585992846 + PT norm = 0.136603028829607 + PT2 = -8.931050456998685E-002 + rPT2 = -8.767446507903492E-002 + E+PT2 = -154.211282150941 +/- 1.608080851918144E-004 + E+rPT2 = -154.209646111450 +/- 1.578623132570919E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.307518166022 + Vee = 148.504024671384 + Vecp = 0.000000000000000E+000 + T = 153.813175687530 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0905 -154.43974514 + -0.1078 -154.25365937 + -0.1472 -154.23315573 + -0.2036 -154.22537363 + -0.2612 -154.22204360 + -0.3146 -154.21983542 + -0.3583 -154.21774236 + =========== =================== + +* Number of unique beta determinants 136854 +* Number of unique alpha determinants 136854 + +.. >>>>> [ RES MEM : 6.320930 GB ] [ VIRT MEM : 10.956970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1169.671385 s ] [ CPU TIME: 81977.397367 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 948297 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.662047188729048 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1219716596 0.000000 0.207E-02 + 2 -154.1291575406 0.000000 0.106E-02 + 3 -154.1299290594 0.000000 0.274E-03 + 4 -154.1313896286 0.000003 0.551E-03 + 5 -154.1326100184 0.000001 0.150E-03 + 6 -154.1329716047 0.000000 0.282E-04 + 7 -154.1330370012 0.000000 0.418E-05 + 8 -154.1330461408 0.000000 0.379E-06 + 9 -154.1330469265 0.000000 0.337E-07 + 10 -154.1330469852 0.000000 0.218E-08 + 11 -154.1330469900 0.000000 0.219E-09 + 12 -154.1330469904 -0.000000 0.157E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.588135 GB ] [ VIRT MEM : 11.306217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1388.256154 s ] [ CPU TIME: 97263.929568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.613243 GB ] [ VIRT MEM : 10.245171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1388.370670 s ] [ CPU TIME: 97269.126900 s ] <<<<< .. + +* Energy of state 1 -154.1330469904045 +* S^2 of state 1 -0.4604488166781239E-11 +* Saved determinants 948297 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.609444 GB ] [ VIRT MEM : 10.241261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.828842 s ] [ CPU TIME: 97448.590375 s ] <<<<< .. + +* Number of generators 932154 + +.. >>>>> [ RES MEM : 5.609444 GB ] [ VIRT MEM : 10.241261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.831321 s ] [ CPU TIME: 97448.766456 s ] <<<<< .. + +* Number of selectors 932154 +* Number of comb teeth 100 +* pt2_n_tasks_max 94 +* PT2 Energy denominator -154.1330469904045 + +.. >>>>> [ RES MEM : 5.734764 GB ] [ VIRT MEM : 10.366829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1400.390163 s ] [ CPU TIME: 97488.345611 s ] <<<<< .. + +* Number of generators 932154 + +.. >>>>> [ RES MEM : 5.734764 GB ] [ VIRT MEM : 10.366829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1400.392553 s ] [ CPU TIME: 97488.515530 s ] <<<<< .. + +* Number of selectors 932154 +* Number of comb teeth 100 +* pt2_n_tasks_max 94 +* Number of tasks 1365101 +* Number of fragmented tasks 37469 +* Number of threads for PT2 72 +* Memory (Gb) 10.28227110050619 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2200814712 0.635E-03 0.4596906094 0.0180157133 120.9245 + 4 -154.2199927081 0.409E-03 0.4587532009 0.0180105357 125.8269 + 5 -154.2193777546 0.720E-03 0.4550924118 0.0178995611 139.5820 + 6 -154.2193335328 0.579E-03 0.4565042319 0.0178587311 150.7321 + 8 -154.2192929139 0.490E-03 0.4553285791 0.0178764725 175.0361 + 9 -154.2190747657 0.486E-03 0.4529545201 0.0178685294 190.4291 + 11 -154.2197055374 0.590E-03 0.4561745894 0.0180088201 194.4371 + 12 -154.2196429094 0.541E-03 0.4558782376 0.0179946637 218.2581 + 15 -154.2201312843 0.492E-03 0.4590077825 0.0180656274 234.3742 + 18 -154.2198153228 0.504E-03 0.4578274429 0.0179883622 244.3761 + 19 -154.2196188525 0.517E-03 0.4571910686 0.0179422096 263.4851 + 22 -154.2193970027 0.467E-03 0.4558250916 0.0179028652 277.0931 + 23 -154.2193586944 0.448E-03 0.4556327818 0.0178949814 281.0770 + 24 -154.2194531102 0.439E-03 0.4562987768 0.0179110335 301.1251 + 26 -154.2193592607 0.410E-03 0.4555732104 0.0178969987 302.5551 + 28 -154.2197527155 0.472E-03 0.4576030215 0.0179764888 321.4941 + 29 -154.2197919661 0.457E-03 0.4582735168 0.0179708249 328.5990 + 30 -154.2197739598 0.445E-03 0.4579949206 0.0179733626 354.5501 + 33 -154.2198178359 0.406E-03 0.4584523992 0.0179757754 358.8571 + 35 -154.2197438846 0.386E-03 0.4582379611 0.0179532464 372.6831 + 36 -154.2198103507 0.381E-03 0.4586011787 0.0179641756 375.3091 + 38 -154.2197510713 0.333E-03 0.4580908950 0.0179556969 386.1150 + 39 -154.2197675243 0.325E-03 0.4583530960 0.0179533210 390.4321 + 40 -154.2197436038 0.318E-03 0.4580592576 0.0179549055 398.7071 + 41 -154.2198269091 0.321E-03 0.4587210494 0.0179619735 407.7171 + 42 -154.2198505536 0.314E-03 0.4588368251 0.0179667223 411.5278 + 43 -154.2199048548 0.311E-03 0.4594871033 0.0179651116 428.3971 + 45 -154.2200138768 0.345E-03 0.4602625397 0.0179802493 441.5142 + 47 -154.2199805241 0.330E-03 0.4600445637 0.0179751814 455.0050 + 50 -154.2199857695 0.333E-03 0.4598898987 0.0179841805 463.6282 + 52 -154.2200090894 0.323E-03 0.4600396856 0.0179881110 479.3281 + 55 -154.2198512036 0.317E-03 0.4591518905 0.0179594418 497.2682 + 58 -154.2197933762 0.323E-03 0.4587978142 0.0179494685 508.4807 + 63 -154.2198660121 0.303E-03 0.4590094313 0.0179683142 527.1900 + 65 -154.2200100834 0.294E-03 0.4600273614 0.0179889090 529.5960 + 68 -154.2200541331 0.291E-03 0.4601607395 0.0180028249 540.0821 + 69 -154.2200551043 0.286E-03 0.4601075870 0.0180053388 548.9011 + 70 -154.2200993131 0.286E-03 0.4603918607 0.0180123185 551.7491 + 71 -154.2200631397 0.284E-03 0.4602188619 0.0180048596 558.8841 + 73 -154.2199944390 0.287E-03 0.4598712388 0.0179896772 560.1500 + 74 -154.2199862094 0.283E-03 0.4597301639 0.0179905166 567.9671 + 76 -154.2200286083 0.288E-03 0.4598307702 0.0180037682 570.8043 + 77 -154.2200933553 0.292E-03 0.4601733499 0.0180172431 578.3236 + 78 -154.2201241887 0.290E-03 0.4604079018 0.0180212685 592.3649 + 80 -154.2201152551 0.285E-03 0.4603843374 0.0180177809 600.5041 + 82 -154.2201840591 0.282E-03 0.4609132352 0.0180263099 611.7421 + 84 -154.2201843670 0.276E-03 0.4608680692 0.0180268409 621.7230 + 86 -154.2201404368 0.271E-03 0.4606538537 0.0180167308 631.6511 + 89 -154.2202040642 0.259E-03 0.4612004422 0.0180223617 634.9411 + 91 -154.2201426628 0.257E-03 0.4608186093 0.0180116529 659.3695 + 96 -154.2202091876 0.253E-03 0.4611119872 0.0180277626 692.1671 + 103 -154.2203363655 0.249E-03 0.4617673390 0.0180533242 713.8871 + 111 -154.2203962102 0.244E-03 0.4621760357 0.0180637858 727.4518 + 113 -154.2203900377 0.240E-03 0.4621415476 0.0180633690 738.5770 + 115 -154.2204118070 0.236E-03 0.4623653324 0.0180635440 742.1974 + 117 -154.2204179987 0.234E-03 0.4624017720 0.0180648396 744.2454 + 118 -154.2204159064 0.232E-03 0.4624080600 0.0180642681 749.3760 + 120 -154.2203811163 0.224E-03 0.4622851142 0.0180516605 762.6710 + 121 -154.2203987846 0.223E-03 0.4623790002 0.0180552489 770.5901 + 124 -154.2203533965 0.220E-03 0.4621352681 0.0180467370 783.0250 + 126 -154.2203456019 0.217E-03 0.4619919381 0.0180481515 788.6093 + 127 -154.2203560162 0.216E-03 0.4620093807 0.0180514680 797.4379 + 131 -154.2203880028 0.211E-03 0.4622269949 0.0180562192 800.0842 + 134 -154.2204009502 0.207E-03 0.4622711515 0.0180599490 826.0260 + 141 -154.2203981378 0.190E-03 0.4621211150 0.0180657692 844.6791 + 143 -154.2204257811 0.189E-03 0.4622111150 0.0180733539 854.6512 + 146 -154.2204402696 0.187E-03 0.4622458908 0.0180778207 868.2681 + 149 -154.2204148265 0.184E-03 0.4619994457 0.0180761937 871.0631 + 151 -154.2204096523 0.182E-03 0.4619427086 0.0180759006 875.3512 + 152 -154.2204074872 0.181E-03 0.4618807792 0.0180770012 885.4770 + 154 -154.2203414580 0.178E-03 0.4614367876 0.0180682205 899.9888 + 155 -154.2203476289 0.177E-03 0.4614497110 0.0180698234 902.2401 + 157 -154.2203335020 0.177E-03 0.4613633317 0.0180664944 908.5892 + 160 -154.2203255623 0.173E-03 0.4613518648 0.0180643621 914.8410 + 161 -154.2203475729 0.174E-03 0.4614413309 0.0180693284 924.4312 + 165 -154.2203524375 0.170E-03 0.4614409271 0.0180711792 940.3624 + 167 -154.2203352915 0.169E-03 0.4613002163 0.0180694425 944.9302 + 170 -154.2203400788 0.164E-03 0.4613865034 0.0180689317 947.4232 + 171 -154.2203540014 0.163E-03 0.4614570476 0.0180713628 949.3197 + 172 -154.2203487759 0.162E-03 0.4614566521 0.0180694766 957.5691 + 173 -154.2203562747 0.162E-03 0.4615198941 0.0180702699 960.8790 +========== ================= =========== =============== =============== ================= + n_d = 948297 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.720047 GB ] [ VIRT MEM : 11.950684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2367.081589 s ] [ CPU TIME: 166196.394124 s ] <<<<< .. + +* Number of generators 932154 + +.. >>>>> [ RES MEM : 7.720047 GB ] [ VIRT MEM : 11.950684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2367.083975 s ] [ CPU TIME: 166196.565097 s ] <<<<< .. + +* Number of selectors 932154 +* Number of comb teeth 100 +* pt2_n_tasks_max 94 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8583644627273349 + +Summary at N_det = 948297 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13304699 +# PT2 -0.08730928 0.00016168 +# rPT2 -0.08575959 0.00015881 +# +# E+PT2 -154.22035627 0.00016168 +# E+rPT2 -154.21880658 0.00015881 +# ============ ============================= + + N_det = 948297 + N_states = 1 + N_sop = 107026 + + * State 1 + < S^2 > = -4.604488166781239E-012 + E = -154.133046990405 + Variance = 0.461519894142520 + PT norm = 0.134425704182295 + PT2 = -8.730928427424009E-002 + rPT2 = -8.575958541542023E-002 + E+PT2 = -154.220356274679 +/- 1.616755626464244E-004 + E+rPT2 = -154.218806575820 +/- 1.588058972149080E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.273025127911 + Vee = 148.459588544093 + Vecp = 0.000000000000000E+000 + T = 153.812043432676 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0877 -154.62906610 + -0.0905 -154.51296710 + -0.1078 -154.27993116 + -0.1472 -154.24450444 + -0.2036 -154.23295003 + -0.2612 -154.22817262 + -0.3146 -154.22525383 + =========== =================== + +* Number of unique beta determinants 248005 +* Number of unique alpha determinants 248005 + +.. >>>>> [ RES MEM : 7.475224 GB ] [ VIRT MEM : 12.095016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2419.599683 s ] [ CPU TIME: 169896.446301 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1896606 +* Number of threads for diagonalization 72 +* Memory(Gb) 3.248055063188076 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1330469952 0.000000 0.247E-02 + 2 -154.1419181706 0.000000 0.746E-03 + 3 -154.1425469924 0.000000 0.185E-03 + 4 -154.1434373778 0.000001 0.369E-03 + 5 -154.1443203309 0.000000 0.170E-03 + 6 -154.1448138009 0.000000 0.556E-04 + 7 -154.1449384621 0.000000 0.532E-05 + 8 -154.1449509130 0.000000 0.707E-06 + 9 -154.1449523190 0.000000 0.700E-07 + 10 -154.1449524587 0.000000 0.557E-08 + 11 -154.1449524696 0.000000 0.359E-09 + 12 -154.1449524704 -0.000000 0.245E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.389580 GB ] [ VIRT MEM : 13.171375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3033.727707 s ] [ CPU TIME: 212553.106248 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.439587 GB ] [ VIRT MEM : 11.050758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3033.976291 s ] [ CPU TIME: 212560.368870 s ] <<<<< .. + +* Energy of state 1 -154.1449524703742 +* S^2 of state 1 -0.8429591448299483E-11 +* Saved determinants 1896606 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.453056 GB ] [ VIRT MEM : 11.068474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.786885 s ] [ CPU TIME: 212861.784520 s ] <<<<< .. + +* Number of generators 1859896 + +.. >>>>> [ RES MEM : 6.453056 GB ] [ VIRT MEM : 11.068474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.791267 s ] [ CPU TIME: 212862.099816 s ] <<<<< .. + +* Number of selectors 1859896 +* Number of comb teeth 100 +* pt2_n_tasks_max 186 +* PT2 Energy denominator -154.1449524703742 + +.. >>>>> [ RES MEM : 6.641472 GB ] [ VIRT MEM : 11.257751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3056.862687 s ] [ CPU TIME: 212932.421830 s ] <<<<< .. + +* Number of generators 1859896 + +.. >>>>> [ RES MEM : 6.641472 GB ] [ VIRT MEM : 11.257751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3056.867025 s ] [ CPU TIME: 212932.733867 s ] <<<<< .. + +* Number of selectors 1859896 +* Number of comb teeth 100 +* pt2_n_tasks_max 186 +* Number of tasks 2827800 +* Number of fragmented tasks 50499 +* Number of threads for PT2 72 +* Memory (Gb) 20.55568672686815 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2294895413 0.418E-03 0.4620242322 0.0167885091 218.0500 + 4 -154.2287980029 0.844E-03 0.4577663897 0.0166793958 244.9832 + 5 -154.2284006965 0.762E-03 0.4553376421 0.0166074045 259.9612 + 6 -154.2280224066 0.732E-03 0.4521627369 0.0165758832 328.5420 + 8 -154.2268925123 0.962E-03 0.4453833332 0.0163653451 353.6580 + 9 -154.2267762315 0.852E-03 0.4451506288 0.0163368133 398.8760 + 11 -154.2268932112 0.716E-03 0.4464672104 0.0163479383 433.2680 + 13 -154.2270091112 0.671E-03 0.4483223969 0.0163419800 480.3950 + 14 -154.2271734274 0.643E-03 0.4487653175 0.0163868777 503.9360 + 15 -154.2269377404 0.644E-03 0.4469384650 0.0163621120 519.7820 + 18 -154.2268410348 0.571E-03 0.4462811748 0.0163468989 525.7180 + 19 -154.2264500322 0.604E-03 0.4439842882 0.0162770121 565.0812 + 20 -154.2265743946 0.586E-03 0.4451536795 0.0162864093 600.5670 + 22 -154.2266698996 0.539E-03 0.4450880719 0.0163210979 613.1200 + 23 -154.2265307129 0.534E-03 0.4443385609 0.0162969148 625.6780 + 24 -154.2266003510 0.516E-03 0.4448011820 0.0163062654 627.4400 + 25 -154.2264945281 0.506E-03 0.4439410829 0.0162942884 644.8767 + 26 -154.2265963347 0.496E-03 0.4450665223 0.0162983419 660.8860 + 27 -154.2265180186 0.484E-03 0.4445144751 0.0162866998 689.8330 + 29 -154.2267862230 0.487E-03 0.4457739460 0.0163421687 700.4761 + 30 -154.2267708680 0.471E-03 0.4456833238 0.0163405971 732.9300 + 31 -154.2267038230 0.460E-03 0.4450346279 0.0163355283 749.8460 + 33 -154.2267791090 0.441E-03 0.4452285133 0.0163583053 832.9660 + 36 -154.2267436574 0.451E-03 0.4446860896 0.0163604536 852.6470 + 37 -154.2268649745 0.455E-03 0.4455238497 0.0163782147 855.5671 + 40 -154.2270761868 0.440E-03 0.4468537946 0.0164130883 875.6910 + 41 -154.2270960017 0.430E-03 0.4470656061 0.0164135959 913.0831 + 44 -154.2271747065 0.404E-03 0.4473632554 0.0164310464 929.5171 + 45 -154.2271109033 0.400E-03 0.4468369673 0.0164253976 932.8687 + 46 -154.2270718683 0.393E-03 0.4465404702 0.0164199395 956.7121 + 47 -154.2270426946 0.386E-03 0.4465033258 0.0164098666 964.6121 + 48 -154.2268279888 0.361E-03 0.4454932304 0.0163631372 972.4102 + 49 -154.2268872449 0.359E-03 0.4459822973 0.0163705611 1026.1862 + 51 -154.2269819370 0.352E-03 0.4465324353 0.0163877781 1058.7762 + 53 -154.2269446761 0.341E-03 0.4464668398 0.0163763257 1080.0733 + 54 -154.2269411569 0.335E-03 0.4463806419 0.0163772695 1102.5572 + 61 -154.2269334629 0.304E-03 0.4463788962 0.0163724255 1110.7101 + 62 -154.2269151950 0.300E-03 0.4461514425 0.0163725002 1144.7611 + 63 -154.2269203536 0.295E-03 0.4461496258 0.0163735102 1161.6411 + 68 -154.2268980737 0.270E-03 0.4461145005 0.0163677583 1172.0201 + 69 -154.2268564931 0.269E-03 0.4458420144 0.0163611430 1203.7026 + 73 -154.2269657592 0.262E-03 0.4464940483 0.0163789789 1209.6291 + 74 -154.2269410858 0.259E-03 0.4463089426 0.0163752083 1239.8765 + 77 -154.2269405178 0.251E-03 0.4461682539 0.0163796107 1252.8431 + 78 -154.2269264325 0.248E-03 0.4460303519 0.0163782592 1311.8371 + 81 -154.2269092322 0.242E-03 0.4459298032 0.0163752944 1318.6935 + 82 -154.2268862896 0.240E-03 0.4458015398 0.0163697716 1353.0061 + 85 -154.2268237369 0.240E-03 0.4453335268 0.0163628331 1377.4007 + 87 -154.2268240723 0.235E-03 0.4453096578 0.0163641858 1413.3452 + 89 -154.2268206833 0.230E-03 0.4454789465 0.0163585115 1417.0901 + 92 -154.2268444027 0.224E-03 0.4457458483 0.0163585769 1424.2292 + 93 -154.2268667961 0.223E-03 0.4459541293 0.0163597815 1448.3012 + 96 -154.2268444465 0.227E-03 0.4459058075 0.0163519894 1465.0775 + 97 -154.2268481504 0.225E-03 0.4460447919 0.0163495629 1474.0206 + 100 -154.2268785608 0.221E-03 0.4461779591 0.0163575646 1488.6351 + 103 -154.2268270588 0.218E-03 0.4459228419 0.0163463528 1491.5732 + 104 -154.2268523714 0.217E-03 0.4461272796 0.0163505308 1539.4041 + 105 -154.2268439820 0.215E-03 0.4460092172 0.0163516593 1565.1201 + 109 -154.2268892070 0.212E-03 0.4463070394 0.0163590679 1573.6871 + 110 -154.2269019463 0.211E-03 0.4463758659 0.0163612666 1580.2928 + 111 -154.2268935402 0.209E-03 0.4463085037 0.0163603801 1601.3853 + 114 -154.2269069207 0.204E-03 0.4462926162 0.0163665750 1609.9103 + 115 -154.2269300272 0.203E-03 0.4464164029 0.0163706715 1630.5201 + 117 -154.2269184968 0.202E-03 0.4462582502 0.0163709525 1632.9985 + 118 -154.2269220779 0.200E-03 0.4462577227 0.0163719019 1646.6281 + 119 -154.2269574772 0.202E-03 0.4464828310 0.0163776106 1660.2792 + 120 -154.2269135235 0.193E-03 0.4463268338 0.0163652405 1673.3873 + 121 -154.2269244216 0.192E-03 0.4463848625 0.0163675171 1685.1393 + 123 -154.2269107764 0.189E-03 0.4462727376 0.0163666682 1690.8844 + 124 -154.2268803736 0.190E-03 0.4461054270 0.0163612567 1736.5091 + 125 -154.2268698741 0.189E-03 0.4460049362 0.0163602148 1749.3081 + 126 -154.2268718050 0.187E-03 0.4460557992 0.0163600077 1768.1201 + 131 -154.2268913236 0.184E-03 0.4463129373 0.0163598803 1787.2131 + 134 -154.2268477056 0.183E-03 0.4460452100 0.0163529753 1799.3911 + 136 -154.2268672761 0.182E-03 0.4460725328 0.0163597153 1828.3049 + 139 -154.2268256871 0.166E-03 0.4457323163 0.0163565123 1830.4523 + 140 -154.2268041805 0.166E-03 0.4455660039 0.0163542064 1836.8981 + 141 -154.2268227037 0.166E-03 0.4456739864 0.0163576821 1873.8021 + 142 -154.2268306227 0.165E-03 0.4456743729 0.0163606887 1884.7152 + 143 -154.2268096274 0.165E-03 0.4455419556 0.0163571552 1896.8881 + 146 -154.2267826970 0.164E-03 0.4453909244 0.0163516026 1921.1561 + 147 -154.2267779283 0.163E-03 0.4453972820 0.0163497873 1929.8881 + 151 -154.2267693348 0.161E-03 0.4453874002 0.0163464939 1966.7316 + 152 -154.2267344443 0.163E-03 0.4451588134 0.0163408732 1998.1507 + 155 -154.2267191577 0.161E-03 0.4451229579 0.0163360016 2010.1103 + 159 -154.2267048670 0.160E-03 0.4448141584 0.0163397152 2024.8856 +========== ================= =========== =============== =============== ================= + n_d = 1896606 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.552917 GB ] [ VIRT MEM : 12.774895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5090.592752 s ] [ CPU TIME: 357646.810803 s ] <<<<< .. + +* Number of generators 1859896 + +.. >>>>> [ RES MEM : 8.552917 GB ] [ VIRT MEM : 12.774895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5090.597106 s ] [ CPU TIME: 357647.119661 s ] <<<<< .. + +* Number of selectors 1859896 +* Number of comb teeth 100 +* pt2_n_tasks_max 186 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8685821767864552 + +Summary at N_det = 1896606 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14495247 +# PT2 -0.08175240 0.00016011 +# rPT2 -0.08043806 0.00015753 +# +# E+PT2 -154.22670487 0.00016011 +# E+rPT2 -154.22539053 0.00015753 +# ============ ============================= + + N_det = 1896606 + N_states = 1 + N_sop = 158117 + + * State 1 + < S^2 > = -8.429591448299483E-012 + E = -154.144952470374 + Variance = 0.444814158368332 + PT norm = 0.127826895299919 + PT2 = -8.175239658519856E-002 + rPT2 = -8.043806157094457E-002 + E+PT2 = -154.226704866959 +/- 1.601073806484803E-004 + E+rPT2 = -154.225390531945 +/- 1.575333308931623E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.281032416058 + Vee = 148.448474680943 + Vecp = 0.000000000000000E+000 + T = 153.819259104003 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0858 -154.32491102 + -0.0877 -154.38499773 + -0.0905 -154.41269227 + -0.1078 -154.29993786 + -0.1472 -154.25476406 + -0.2036 -154.23992026 + -0.2612 -154.23387775 + =========== =================== + +* Number of unique beta determinants 454408 +* Number of unique alpha determinants 454408 + +.. >>>>> [ RES MEM : 8.006615 GB ] [ VIRT MEM : 12.884186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5254.524626 s ] [ CPU TIME: 369080.693669 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3793256 +* Number of threads for diagonalization 72 +* Memory(Gb) 6.373145136982203 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1449524708 0.000000 0.139E-02 + 2 -154.1502642540 0.000000 0.240E-03 + 3 -154.1504668972 0.000000 0.410E-04 + 4 -154.1505704181 0.000000 0.189E-04 + 5 -154.1506153076 0.000000 0.675E-05 + 6 -154.1506409253 0.000001 0.476E-05 + 7 -154.1506669251 0.000004 0.262E-05 + 8 -154.1506727539 0.000001 0.416E-06 + 9 -154.1506735961 0.000000 0.595E-07 + 10 -154.1506737093 0.000000 0.645E-08 + 11 -154.1506737237 0.000000 0.738E-09 + 12 -154.1506737255 0.000000 0.635E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.571869 GB ] [ VIRT MEM : 16.774876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7201.478802 s ] [ CPU TIME: 503144.926977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.671890 GB ] [ VIRT MEM : 12.535118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7201.954532 s ] [ CPU TIME: 503151.664740 s ] <<<<< .. + +* Energy of state 1 -154.1506737254785 +* S^2 of state 1 0.9365549597340097E-10 +* Saved determinants 3793256 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.602547 GB ] [ VIRT MEM : 12.080235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7246.471194 s ] [ CPU TIME: 503713.875172 s ] <<<<< .. + +* Number of generators 3710180 + +.. >>>>> [ RES MEM : 7.602547 GB ] [ VIRT MEM : 12.080235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7246.479884 s ] [ CPU TIME: 503714.491242 s ] <<<<< .. + +* Number of selectors 3710180 +* Number of comb teeth 100 +* pt2_n_tasks_max 372 +* PT2 Energy denominator -154.1506737254785 + +.. >>>>> [ RES MEM : 7.977768 GB ] [ VIRT MEM : 12.456703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7249.350857 s ] [ CPU TIME: 503881.741094 s ] <<<<< .. + +* Number of generators 3710180 + +.. >>>>> [ RES MEM : 7.977768 GB ] [ VIRT MEM : 12.456703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7249.359018 s ] [ CPU TIME: 503881.749179 s ] <<<<< .. + +* Number of selectors 3710180 +* Number of comb teeth 100 +* pt2_n_tasks_max 372 +* Number of tasks 5528140 +* Number of fragmented tasks 55853 +* Number of threads for PT2 72 +* Memory (Gb) 27.73423752412200 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2290576899 0.170E-02 0.4256177181 0.0155939975 527.5872 + 4 -154.2299367095 0.158E-02 0.4339523556 0.0156456395 564.4356 + 5 -154.2295933045 0.124E-02 0.4349009771 0.0155130338 683.7239 + 6 -154.2289883577 0.118E-02 0.4307579375 0.0154096392 717.3151 + 7 -154.2290382631 0.994E-03 0.4315256346 0.0154061005 786.7420 + 8 -154.2283650408 0.110E-02 0.4276712614 0.0152839800 873.6138 + 9 -154.2290361199 0.117E-02 0.4319439944 0.0153999981 898.6464 + 10 -154.2292441549 0.106E-02 0.4323242304 0.0154627645 917.9069 + 11 -154.2290262398 0.983E-03 0.4310361182 0.0154217795 955.5651 + 12 -154.2288252302 0.919E-03 0.4300904568 0.0153773820 1033.0638 + 13 -154.2287479850 0.847E-03 0.4296210775 0.0153620374 1082.5675 + 14 -154.2287966597 0.784E-03 0.4296459081 0.0153785094 1144.5868 + 15 -154.2285600640 0.787E-03 0.4282574163 0.0153360918 1225.0703 + 17 -154.2289130721 0.736E-03 0.4311333949 0.0153784118 1266.9793 + 18 -154.2286628655 0.738E-03 0.4294125907 0.0153395601 1308.6638 + 20 -154.2284672491 0.675E-03 0.4291630796 0.0152810495 1394.5155 + 21 -154.2283344804 0.656E-03 0.4283168141 0.0152576437 1427.4058 + 22 -154.2283738046 0.624E-03 0.4281464269 0.0152788860 1473.3958 + 23 -154.2282508347 0.609E-03 0.4279096259 0.0152391846 1503.4808 + 24 -154.2283472537 0.591E-03 0.4288103804 0.0152465956 1515.3537 + 25 -154.2283499906 0.567E-03 0.4290439239 0.0152425049 1617.2768 + 27 -154.2283013736 0.525E-03 0.4288167448 0.0152346009 1653.1588 + 28 -154.2282487248 0.508E-03 0.4286413183 0.0152218256 1726.1873 + 29 -154.2281996038 0.493E-03 0.4283866114 0.0152111794 1748.3288 + 30 -154.2282087341 0.476E-03 0.4284517406 0.0152124887 1838.7761 + 31 -154.2281576748 0.463E-03 0.4281081630 0.0152044996 1868.1892 + 32 -154.2282051429 0.451E-03 0.4284442726 0.0152106026 1916.9164 + 33 -154.2282332211 0.415E-03 0.4285981334 0.0152128797 1982.6947 + 34 -154.2280873062 0.429E-03 0.4277237405 0.0151844077 2010.0847 + 35 -154.2280112743 0.423E-03 0.4272939024 0.0151702311 2060.9428 + 36 -154.2280925049 0.419E-03 0.4276781759 0.0151858742 2066.7818 + 37 -154.2281986684 0.421E-03 0.4288032794 0.0151910230 2144.2858 + 40 -154.2282066853 0.402E-03 0.4286611448 0.0151968067 2217.0358 + 41 -154.2282206867 0.392E-03 0.4288154453 0.0151989978 2246.8737 + 42 -154.2283572042 0.406E-03 0.4297062843 0.0152210654 2290.1257 + 43 -154.2283981210 0.379E-03 0.4299210825 0.0152291513 2356.8838 + 44 -154.2283239353 0.378E-03 0.4295820453 0.0152126086 2384.2817 + 45 -154.2282679072 0.373E-03 0.4292400869 0.0152032304 2386.7958 + 46 -154.2282787952 0.365E-03 0.4293883033 0.0152036899 2406.5792 + 47 -154.2282896623 0.358E-03 0.4295539585 0.0152022398 2537.8368 + 50 -154.2284055586 0.349E-03 0.4304075210 0.0152188293 2651.1218 + 53 -154.2284353068 0.311E-03 0.4303993601 0.0152291009 2707.2356 + 56 -154.2284458757 0.305E-03 0.4306015710 0.0152279245 2754.2768 + 57 -154.2284456598 0.300E-03 0.4307478702 0.0152236458 2762.0894 + 58 -154.2284096079 0.297E-03 0.4304267786 0.0152198094 2776.9998 + 59 -154.2284294632 0.293E-03 0.4305414669 0.0152245152 2793.1018 + 60 -154.2284090901 0.288E-03 0.4304402250 0.0152203511 2812.8039 + 61 -154.2283578445 0.288E-03 0.4301627862 0.0152106674 2854.2029 + 63 -154.2284385075 0.288E-03 0.4307557663 0.0152200841 2921.7748 + 64 -154.2284735239 0.286E-03 0.4309045088 0.0152289898 2938.7685 + 65 -154.2284534052 0.282E-03 0.4308938515 0.0152228887 2995.9052 + 69 -154.2284290539 0.272E-03 0.4305650503 0.0152231705 3029.7877 + 70 -154.2284556946 0.269E-03 0.4307606456 0.0152262936 3053.7999 + 71 -154.2284758771 0.266E-03 0.4308562571 0.0152301571 3116.2719 + 74 -154.2284061408 0.249E-03 0.4304701533 0.0152173876 3175.4292 + 76 -154.2283267249 0.250E-03 0.4298651513 0.0152072002 3194.9440 + 77 -154.2283536874 0.248E-03 0.4299931957 0.0152122453 3281.1178 + 79 -154.2282704125 0.250E-03 0.4294232216 0.0151992894 3338.5589 + 81 -154.2282145989 0.249E-03 0.4288242149 0.0151981281 3340.8508 + 82 -154.2282339192 0.247E-03 0.4289371754 0.0152013020 3378.7871 + 84 -154.2282374228 0.241E-03 0.4289336976 0.0152034331 3459.4237 + 86 -154.2282965833 0.240E-03 0.4293761423 0.0152108896 3534.8697 + 87 -154.2283269326 0.239E-03 0.4296889456 0.0152133623 3591.0529 + 91 -154.2282592681 0.240E-03 0.4292592329 0.0152019089 3612.8379 + 92 -154.2282863325 0.239E-03 0.4293786515 0.0152078520 3653.9025 + 93 -154.2282885326 0.237E-03 0.4293604526 0.0152091643 3670.0408 + 95 -154.2282694845 0.232E-03 0.4291775476 0.0152070392 3691.7107 + 96 -154.2282611078 0.230E-03 0.4290674714 0.0152075786 3713.1528 + 97 -154.2282491367 0.228E-03 0.4289600106 0.0152066838 3768.3659 + 98 -154.2282882863 0.229E-03 0.4292126304 0.0152131041 3773.2108 + 100 -154.2282979256 0.226E-03 0.4292607602 0.0152151622 3821.3123 + 103 -154.2282948785 0.221E-03 0.4293200664 0.0152126204 3848.5478 + 104 -154.2283180650 0.220E-03 0.4295210160 0.0152144198 3877.5664 + 105 -154.2283598406 0.222E-03 0.4296975716 0.0152240435 3900.0299 + 106 -154.2283206343 0.224E-03 0.4294989754 0.0152161619 3913.5148 + 107 -154.2283160764 0.222E-03 0.4294852848 0.0152147676 3936.2938 + 109 -154.2282903390 0.218E-03 0.4294140316 0.0152079829 3948.3148 + 110 -154.2282686776 0.217E-03 0.4293882595 0.0151988357 3954.3188 + 111 -154.2282665014 0.215E-03 0.4294358258 0.0151966098 4054.6148 + 113 -154.2283065291 0.214E-03 0.4295721451 0.0152063990 4070.8848 + 114 -154.2283228383 0.213E-03 0.4295993797 0.0152114296 4134.5794 + 115 -154.2283138575 0.211E-03 0.4294982348 0.0152113184 4137.8403 + 116 -154.2283044667 0.209E-03 0.4294996482 0.0152085472 4172.5049 + 118 -154.2283106261 0.207E-03 0.4296868668 0.0152058984 4197.7048 + 120 -154.2283343941 0.205E-03 0.4298755270 0.0152086020 4218.8058 + 122 -154.2283074194 0.202E-03 0.4297786926 0.0152021360 4258.9798 + 123 -154.2283235269 0.201E-03 0.4298529603 0.0152053551 4327.5568 + 125 -154.2283231897 0.201E-03 0.4298577948 0.0152055373 4363.6537 + 126 -154.2283421500 0.200E-03 0.4299552328 0.0152093072 4476.2815 + 131 -154.2282958341 0.193E-03 0.4296476374 0.0152021446 4563.4738 + 136 -154.2282940293 0.188E-03 0.4296696232 0.0151993156 4616.9447 + 137 -154.2283033627 0.187E-03 0.4297984449 0.0151992301 4665.3113 + 142 -154.2282679289 0.185E-03 0.4295257164 0.0151953886 4695.4637 + 143 -154.2282481704 0.184E-03 0.4293476558 0.0151934826 4835.7077 + 146 -154.2282606452 0.181E-03 0.4293757587 0.0151970731 4846.2118 + 147 -154.2282780433 0.181E-03 0.4294273028 0.0152017704 4854.0488 + 148 -154.2282796061 0.180E-03 0.4293890671 0.0152033710 4914.6027 + 151 -154.2282813666 0.174E-03 0.4293973539 0.0152035250 4949.9426 + 152 -154.2282570558 0.175E-03 0.4292094993 0.0152003211 5017.4154 + 155 -154.2282991314 0.175E-03 0.4294875167 0.0152071305 5063.2528 + 156 -154.2282956346 0.174E-03 0.4294474535 0.0152068752 5064.8188 + 157 -154.2283063080 0.173E-03 0.4294314881 0.0152117843 5083.1212 + 158 -154.2283074363 0.172E-03 0.4293926616 0.0152134189 5171.9738 + 163 -154.2283327304 0.169E-03 0.4294700261 0.0152201124 5210.1977 + 165 -154.2283383720 0.167E-03 0.4295196035 0.0152206622 5252.6248 + 168 -154.2283861871 0.170E-03 0.4298084611 0.0152281137 5294.0134 + 169 -154.2283796703 0.169E-03 0.4297622283 0.0152274094 5348.6069 + 170 -154.2284126855 0.167E-03 0.4298818730 0.0152368143 5386.5087 + 171 -154.2284076255 0.166E-03 0.4298011069 0.0152371640 5422.2317 + 172 -154.2284025080 0.165E-03 0.4297619555 0.0152365414 5477.8923 + 175 -154.2284024218 0.162E-03 0.4296300911 0.0152402330 5503.3278 + 176 -154.2283899681 0.162E-03 0.4295141721 0.0152390839 5562.7708 + 180 -154.2284021954 0.161E-03 0.4296061994 0.0152406928 5604.3058 + 181 -154.2283775929 0.162E-03 0.4294318058 0.0152371913 5612.4498 + 182 -154.2283771148 0.162E-03 0.4294537478 0.0152362031 5635.4257 + 183 -154.2283866295 0.161E-03 0.4295423865 0.0152372401 5655.7643 + 188 -154.2283772608 0.157E-03 0.4294287580 0.0152370712 5678.5740 + 189 -154.2283558105 0.155E-03 0.4292800272 0.0152340778 5698.1137 + 190 -154.2283629725 0.154E-03 0.4293687983 0.0152339416 5716.1791 + 191 -154.2283554627 0.153E-03 0.4293139541 0.0152333213 5731.3931 + 193 -154.2283446820 0.153E-03 0.4292587390 0.0152313263 5753.9611 + 194 -154.2283441240 0.152E-03 0.4292516349 0.0152313192 5765.8800 + 195 -154.2283434572 0.151E-03 0.4292977515 0.0152300239 5824.5121 +========== ================= =========== =============== =============== ================= + n_d = 3793256 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.876774 GB ] [ VIRT MEM : 14.826588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13091.355496 s ] [ CPU TIME: 919933.847430 s ] <<<<< .. + +* Number of generators 3710180 + +.. >>>>> [ RES MEM : 10.876774 GB ] [ VIRT MEM : 14.826588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13091.363892 s ] [ CPU TIME: 919934.442358 s ] <<<<< .. + +* Number of selectors 3710180 +* Number of comb teeth 100 +* pt2_n_tasks_max 372 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8753684599828347 + +Summary at N_det = 3793256 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15067373 +# PT2 -0.07767277 0.00015026 +# rPT2 -0.07650750 0.00014801 +# +# E+PT2 -154.22834650 0.00015026 +# E+rPT2 -154.22718122 0.00014801 +# ============ ============================= + + N_det = 3793256 + N_states = 1 + N_sop = 226172 + + * State 1 + < S^2 > = 9.365549597340097E-011 + E = -154.150673725478 + Variance = 0.429300870181545 + PT norm = 0.123413333280547 + PT2 = -7.767277256829785E-002 + rPT2 = -7.650749827459276E-002 + E+PT2 = -154.228346498047 +/- 1.502631710598913E-004 + E+rPT2 = -154.227181223753 +/- 1.480088700386069E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.324499235175 + Vee = 148.469275362654 + Vecp = 0.000000000000000E+000 + T = 153.836203986306 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0804 -154.26203662 + -0.0858 -154.29855914 + -0.0877 -154.33927232 + -0.0905 -154.36540481 + -0.1078 -154.30534485 + -0.1472 -154.26100967 + -0.2036 -154.24466983 + =========== =================== + +* Number of unique beta determinants 844660 +* Number of unique alpha determinants 844660 + +.. >>>>> [ RES MEM : 9.210983 GB ] [ VIRT MEM : 14.694485 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13623.922999 s ] [ CPU TIME: 956979.054987 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7586527 +* Number of threads for diagonalization 72 +* Memory(Gb) 12.55665880814195 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1506737270 0.000000 0.884E-03 + 2 -154.1541659264 0.000000 0.715E-04 + 3 -154.1542327406 0.000000 0.100E-04 + 4 -154.1542534028 0.000000 0.249E-05 + 5 -154.1542593723 0.000000 0.546E-06 + 6 -154.1542620764 0.000000 0.502E-06 + 7 -154.1542642778 0.000000 0.276E-06 + 8 -154.1542651646 0.000000 0.551E-07 + 9 -154.1542652899 0.000000 0.784E-08 + 10 -154.1542653090 0.000000 0.147E-08 + 11 -154.1542653116 0.000000 0.136E-09 + 12 -154.1542653120 0.000000 0.187E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.295544 GB ] [ VIRT MEM : 23.450401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20003.730697 s ] [ CPU TIME: 1395880.775049 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.269249 GB ] [ VIRT MEM : 14.744820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20004.596074 s ] [ CPU TIME: 1395887.933550 s ] <<<<< .. + +* Energy of state 1 -154.1542653119582 +* S^2 of state 1 0.1304574199461603E-10 +* Saved determinants 7586527 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.305977 GB ] [ VIRT MEM : 14.793060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20095.632418 s ] [ CPU TIME: 1397008.769918 s ] <<<<< .. + +* Number of generators 7407975 + +.. >>>>> [ RES MEM : 9.305977 GB ] [ VIRT MEM : 14.793060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20095.649322 s ] [ CPU TIME: 1397009.967359 s ] <<<<< .. + +* Number of selectors 7407975 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1542653119582 + +.. >>>>> [ RES MEM : 10.503357 GB ] [ VIRT MEM : 15.999126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20102.076170 s ] [ CPU TIME: 1397335.994248 s ] <<<<< .. + +* Number of generators 7407975 + +.. >>>>> [ RES MEM : 10.503357 GB ] [ VIRT MEM : 15.999126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20102.092299 s ] [ CPU TIME: 1397336.010269 s ] <<<<< .. + +* Number of selectors 7407975 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 9303022 +* Number of fragmented tasks 58094 +* Number of threads for PT2 72 +* Memory (Gb) 28.11744641605765 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2276794711 0.371E-03 0.4048826108 0.0144047076 848.7645 + 4 -154.2283906111 0.779E-03 0.4135589584 0.0144082658 926.8805 + 5 -154.2287878693 0.714E-03 0.4175138875 0.0144195425 1074.6565 + 6 -154.2288352219 0.577E-03 0.4168512240 0.0144580157 1194.2888 + 7 -154.2287564900 0.490E-03 0.4157326584 0.0144538234 1286.8038 + 8 -154.2292174226 0.638E-03 0.4176059674 0.0145600032 1438.1708 + 9 -154.2289970021 0.570E-03 0.4164222327 0.0145193864 1529.3976 + 10 -154.2287683533 0.560E-03 0.4142665747 0.0145031034 1591.1464 + 11 -154.2287798459 0.505E-03 0.4146213639 0.0144930717 1706.6355 + 12 -154.2290085813 0.516E-03 0.4163071081 0.0145268897 1773.0114 + 13 -154.2290609211 0.477E-03 0.4166280047 0.0145389886 1895.3036 + 14 -154.2289475739 0.456E-03 0.4150417407 0.0145484025 2001.2625 + 15 -154.2291119785 0.432E-03 0.4160741185 0.0145777093 2060.7356 + 16 -154.2289764280 0.427E-03 0.4153387348 0.0145523104 2152.7675 + 17 -154.2290644833 0.410E-03 0.4156007376 0.0145738947 2158.1075 + 18 -154.2290378111 0.388E-03 0.4158784076 0.0145507781 2307.4865 + 20 -154.2293446635 0.475E-03 0.4178271024 0.0145983756 2430.2532 + 21 -154.2293472665 0.449E-03 0.4182548922 0.0145800662 2474.8545 + 22 -154.2293187390 0.429E-03 0.4182044220 0.0145720916 2579.3191 + 23 -154.2294466408 0.429E-03 0.4190373785 0.0145910067 2608.7257 + 24 -154.2296150553 0.445E-03 0.4201589638 0.0146154641 2682.5678 + 25 -154.2295135493 0.439E-03 0.4195888405 0.0145931993 2757.6685 + 26 -154.2293389233 0.457E-03 0.4184346967 0.0145705103 2856.3404 + 27 -154.2293270245 0.439E-03 0.4182222209 0.0145719901 2892.6946 + 28 -154.2292911281 0.425E-03 0.4183145720 0.0145582772 3013.7432 + 29 -154.2294069508 0.426E-03 0.4185905009 0.0145923836 3096.5649 + 30 -154.2294704638 0.416E-03 0.4190536979 0.0145992010 3210.3991 + 31 -154.2294183990 0.406E-03 0.4188353280 0.0145883646 3270.0035 + 32 -154.2294047083 0.377E-03 0.4186233117 0.0145880955 3385.3064 + 33 -154.2293149327 0.377E-03 0.4183183826 0.0145648971 3457.0328 + 34 -154.2293283217 0.366E-03 0.4182356469 0.0145738982 3566.2634 + 35 -154.2293131972 0.355E-03 0.4181641432 0.0145701851 3641.9589 + 36 -154.2293015786 0.345E-03 0.4180347218 0.0145694023 3677.0434 + 37 -154.2293786391 0.345E-03 0.4184773735 0.0145826625 3712.7352 + 38 -154.2293830314 0.335E-03 0.4186078942 0.0145820884 3747.6519 + 39 -154.2294361834 0.331E-03 0.4188395113 0.0145943828 3842.7824 + 40 -154.2295084813 0.332E-03 0.4190093310 0.0146176293 3894.1293 + 41 -154.2294812473 0.325E-03 0.4187550115 0.0146152782 4057.6428 + 42 -154.2294868477 0.317E-03 0.4188069210 0.0146151374 4107.7284 + 43 -154.2294459401 0.312E-03 0.4186403610 0.0146038231 4195.4031 + 44 -154.2294968483 0.309E-03 0.4189225887 0.0146144889 4227.9465 + 45 -154.2294179874 0.313E-03 0.4184927676 0.0145993283 4251.1115 + 46 -154.2293409876 0.315E-03 0.4181858527 0.0145835246 4269.3510 + 47 -154.2293940186 0.313E-03 0.4187851321 0.0145848956 4457.4115 + 50 -154.2295173285 0.312E-03 0.4195884920 0.0146027543 4527.9744 + 51 -154.2295229191 0.305E-03 0.4197128136 0.0146011077 4600.1773 + 52 -154.2294909863 0.301E-03 0.4196360248 0.0145923543 4647.2064 + 53 -154.2294514946 0.298E-03 0.4193308155 0.0145863247 4657.5745 + 54 -154.2294803540 0.294E-03 0.4196199888 0.0145870125 4794.4554 + 55 -154.2295302503 0.293E-03 0.4200370349 0.0145905857 4872.3327 + 58 -154.2294460196 0.295E-03 0.4191528547 0.0145852915 4912.1834 + 59 -154.2294426322 0.290E-03 0.4191152891 0.0145858853 4924.9290 + 60 -154.2294472379 0.285E-03 0.4191269829 0.0145874462 4951.5864 + 61 -154.2294633450 0.281E-03 0.4191956201 0.0145905563 5051.4849 + 62 -154.2295161687 0.264E-03 0.4196113969 0.0145964520 5068.4264 + 63 -154.2295532626 0.263E-03 0.4198221854 0.0146037849 5168.7480 + 64 -154.2295991502 0.262E-03 0.4201005977 0.0146103335 5177.3524 + 67 -154.2294728185 0.264E-03 0.4190566483 0.0145975337 5275.9655 + 68 -154.2295040973 0.262E-03 0.4192595333 0.0146021572 5307.1585 + 69 -154.2294902591 0.259E-03 0.4191450240 0.0146007092 5390.5498 + 71 -154.2294703301 0.252E-03 0.4191034983 0.0145945796 5470.1885 + 72 -154.2294872599 0.249E-03 0.4190358661 0.0146022297 5478.0320 + 73 -154.2294535094 0.248E-03 0.4187979209 0.0145969857 5483.1849 + 74 -154.2294655665 0.245E-03 0.4188443330 0.0145987856 5595.2809 + 75 -154.2294811329 0.242E-03 0.4190220385 0.0145994947 5635.8809 + 77 -154.2294804250 0.238E-03 0.4189936391 0.0145996875 5720.4284 + 78 -154.2295001231 0.236E-03 0.4191713286 0.0146011987 5826.7185 + 80 -154.2295251359 0.233E-03 0.4191984371 0.0146082376 5944.9672 + 83 -154.2295840057 0.229E-03 0.4195749101 0.0146179001 5947.1684 + 84 -154.2295752635 0.227E-03 0.4195162905 0.0146162032 6020.7783 + 85 -154.2295634797 0.224E-03 0.4193978712 0.0146155510 6114.2435 + 86 -154.2295401176 0.223E-03 0.4193629978 0.0146096799 6118.9344 + 87 -154.2295435087 0.220E-03 0.4194024724 0.0146098369 6244.3415 + 89 -154.2295298273 0.216E-03 0.4193610942 0.0146055761 6275.7676 + 90 -154.2295326301 0.213E-03 0.4194537501 0.0146050296 6311.5585 + 91 -154.2295032075 0.213E-03 0.4192883366 0.0145993627 6368.7184 + 92 -154.2295144174 0.211E-03 0.4193856559 0.0146008440 6446.1215 + 95 -154.2295400916 0.209E-03 0.4194847229 0.0146057415 6471.4949 + 96 -154.2295664117 0.208E-03 0.4196717598 0.0146093609 6605.2644 + 98 -154.2295330074 0.206E-03 0.4194564376 0.0146043230 6648.3466 + 100 -154.2295179468 0.205E-03 0.4193853766 0.0146019645 6703.8364 + 101 -154.2295363247 0.203E-03 0.4194998908 0.0146048791 6724.0694 + 103 -154.2295100207 0.201E-03 0.4193500286 0.0146002782 6847.5733 + 104 -154.2295002903 0.199E-03 0.4193861685 0.0145960665 6854.6316 + 105 -154.2295136844 0.197E-03 0.4194650199 0.0145982201 6912.1024 + 107 -154.2295060934 0.196E-03 0.4193506181 0.0145988863 6968.1503 + 110 -154.2294854645 0.194E-03 0.4193257223 0.0145919971 7009.0098 + 111 -154.2294880298 0.196E-03 0.4193759034 0.0145909517 7110.2544 + 113 -154.2294640151 0.194E-03 0.4191468020 0.0145886803 7194.7584 + 114 -154.2294714570 0.192E-03 0.4192060268 0.0145890504 7254.1844 + 115 -154.2294792855 0.190E-03 0.4191978511 0.0145919665 7334.0604 + 118 -154.2294587926 0.187E-03 0.4190122270 0.0145892743 7340.5075 + 119 -154.2294433398 0.186E-03 0.4189430289 0.0145863381 7357.6531 + 120 -154.2294512016 0.185E-03 0.4190232562 0.0145868270 7460.3445 + 122 -154.2294703814 0.183E-03 0.4192034051 0.0145886571 7492.0394 + 123 -154.2294780014 0.181E-03 0.4192289335 0.0145902085 7552.1004 + 124 -154.2295253598 0.186E-03 0.4194983185 0.0145983042 7592.9171 + 125 -154.2295220511 0.185E-03 0.4195069591 0.0145967543 7653.4785 + 126 -154.2294759770 0.189E-03 0.4192386264 0.0145886342 7772.4614 + 127 -154.2294821312 0.187E-03 0.4192270038 0.0145909311 7813.1753 + 129 -154.2294980353 0.185E-03 0.4193813336 0.0145923663 7845.9774 + 131 -154.2294784268 0.186E-03 0.4192689787 0.0145888131 7899.4605 + 133 -154.2295536499 0.179E-03 0.4198315568 0.0145983607 7942.8566 + 134 -154.2295623639 0.178E-03 0.4199634615 0.0145972045 7954.8774 + 135 -154.2295443491 0.178E-03 0.4198621813 0.0145936563 8043.3614 + 136 -154.2295486452 0.176E-03 0.4199327537 0.0145930833 8062.6225 + 137 -154.2295578804 0.175E-03 0.4200484249 0.0145930271 8142.5505 + 138 -154.2295489424 0.174E-03 0.4200438919 0.0145902825 8188.9206 + 139 -154.2295641108 0.174E-03 0.4201797588 0.0145913676 8207.5785 + 141 -154.2295496948 0.172E-03 0.4201242255 0.0145880758 8241.5944 + 142 -154.2295438610 0.171E-03 0.4200705901 0.0145873697 8284.8880 + 143 -154.2295373631 0.170E-03 0.4200350388 0.0145863630 8360.2135 + 144 -154.2295312783 0.169E-03 0.4199387444 0.0145866092 8372.2888 + 145 -154.2295265989 0.168E-03 0.4198643266 0.0145872101 8386.6819 + 146 -154.2295341562 0.167E-03 0.4198692484 0.0145892445 8443.4663 + 147 -154.2295320716 0.165E-03 0.4199074290 0.0145874461 8521.5004 + 149 -154.2295499198 0.164E-03 0.4201405227 0.0145871319 8530.8975 + 150 -154.2295417500 0.163E-03 0.4201279240 0.0145845779 8543.0945 + 151 -154.2295701082 0.159E-03 0.4202579070 0.0145918737 8641.7275 + 152 -154.2295814524 0.158E-03 0.4202999128 0.0145945193 8716.1544 + 153 -154.2295687218 0.158E-03 0.4202261003 0.0145921185 8756.8176 + 154 -154.2295758357 0.157E-03 0.4202578373 0.0145936792 8811.6883 + 155 -154.2295767567 0.156E-03 0.4202382415 0.0145940027 8881.3124 + 159 -154.2295835231 0.152E-03 0.4203236702 0.0145939904 8930.8167 + 160 -154.2295830772 0.151E-03 0.4203193629 0.0145937191 8993.5769 + 161 -154.2295988634 0.151E-03 0.4203706278 0.0145976108 9012.5459 + 163 -154.2296062961 0.150E-03 0.4203233992 0.0146014481 9065.0682 + 164 -154.2296156297 0.149E-03 0.4203610284 0.0146034263 9092.0538 + 165 -154.2296276497 0.149E-03 0.4204469292 0.0146049766 9164.6825 +========== ================= =========== =============== =============== ================= + n_d = 7586527 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.651737 GB ] [ VIRT MEM : 16.517021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29301.058291 s ] [ CPU TIME: 2052566.053217 s ] <<<<< .. + +* Number of generators 7407975 + +.. >>>>> [ RES MEM : 12.651737 GB ] [ VIRT MEM : 16.517021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29301.073814 s ] [ CPU TIME: 2052566.068650 s ] <<<<< .. + +* Number of selectors 7407975 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8793032026189626 + +Summary at N_det = 7586527 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15426531 +# PT2 -0.07533756 0.00014718 +# rPT2 -0.07425353 0.00014506 +# +# E+PT2 -154.22960287 0.00014718 +# E+rPT2 -154.22851884 0.00014506 +# ============ ============================= + + N_det = 7586527 + N_states = 1 + N_sop = 355393 + + * State 1 + < S^2 > = 1.304574199461603E-011 + E = -154.154265311958 + Variance = 0.420354445524494 + PT norm = 0.120826586972976 + PT2 = -7.533755755047458E-002 + rPT2 = -7.425352556958248E-002 + E+PT2 = -154.229602869509 +/- 1.471752815257101E-004 + E+rPT2 = -154.228518837528 +/- 1.450575766629824E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.349096351139 + Vee = 148.477917800793 + Vecp = 0.000000000000000E+000 + T = 153.848567077650 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0765 -154.27258438 + -0.0804 -154.26557831 + -0.0858 -154.29085945 + -0.0877 -154.32328810 + -0.0905 -154.34594397 + -0.1078 -154.30641417 + -0.1472 -154.26504590 + =========== =================== + +* Number of unique beta determinants 1478115 +* Number of unique alpha determinants 1478115 + +.. >>>>> [ RES MEM : 12.510273 GB ] [ VIRT MEM : 19.063473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31236.077658 s ] [ CPU TIME: 2187266.256004 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 15173069 +* Number of threads for diagonalization 72 +* Memory(Gb) 24.48928058147430 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1542653123 0.000000 0.946E-03 + 2 -154.1581452511 0.000000 0.821E-04 + 3 -154.1582210287 0.000000 0.109E-04 + 4 -154.1582422826 0.000000 0.202E-05 + 5 -154.1582469897 0.000000 0.306E-06 + 6 -154.1582480322 0.000000 0.230E-06 + 7 -154.1582490563 0.000000 0.128E-06 + 8 -154.1582494204 0.000000 0.241E-07 + 9 -154.1582494743 0.000000 0.474E-08 + 10 -154.1582494869 0.000000 0.826E-09 + 11 -154.1582494890 0.000000 0.134E-09 + 12 -154.1582494893 0.000000 0.176E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.868092 GB ] [ VIRT MEM : 37.764694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54331.632889 s ] [ CPU TIME: 3790639.860719 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.815269 GB ] [ VIRT MEM : 20.354034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54333.291417 s ] [ CPU TIME: 3790647.147522 s ] <<<<< .. + +* Energy of state 1 -154.1582494893199 +* S^2 of state 1 0.8934280695303539E-11 +* Saved determinants 15173069 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.100685 GB ] [ VIRT MEM : 15.981598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54509.600310 s ] [ CPU TIME: 3792667.582779 s ] <<<<< .. + +* Number of generators 14824439 + +.. >>>>> [ RES MEM : 12.100685 GB ] [ VIRT MEM : 15.981598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54509.633807 s ] [ CPU TIME: 3792669.989027 s ] <<<<< .. + +* Number of selectors 14824439 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1582494893199 + +.. >>>>> [ RES MEM : 13.651939 GB ] [ VIRT MEM : 17.543938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54520.678345 s ] [ CPU TIME: 3793231.876036 s ] <<<<< .. + +* Number of generators 14824439 + +.. >>>>> [ RES MEM : 13.651939 GB ] [ VIRT MEM : 17.543938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54520.710315 s ] [ CPU TIME: 3793231.907875 s ] <<<<< .. + +* Number of selectors 14824439 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 16775082 +* Number of fragmented tasks 60331 +* Number of threads for PT2 72 +* Memory (Gb) 27.75306524161249 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2308057405 0.101E-02 0.4079195335 0.0138975382 1264.2608 + 4 -154.2301620782 0.984E-03 0.4043740429 0.0137659828 1473.0245 + 5 -154.2298619588 0.810E-03 0.4014091391 0.0137593171 1655.2634 + 6 -154.2298858492 0.653E-03 0.3998186115 0.0138169851 1837.1083 + 7 -154.2298465913 0.600E-03 0.4008353263 0.0137773447 2027.6957 + 8 -154.2297711708 0.522E-03 0.4015715436 0.0137308859 2243.7754 + 9 -154.2299635198 0.500E-03 0.4032817520 0.0137590172 2441.2636 + 10 -154.2308179219 0.985E-03 0.4088642412 0.0139026567 2527.1029 + 11 -154.2306145380 0.902E-03 0.4082638904 0.0138442643 2709.4843 + 12 -154.2305910659 0.822E-03 0.4075883443 0.0138546539 2892.6864 + 13 -154.2304602494 0.767E-03 0.4070690916 0.0138254851 3100.0484 + 14 -154.2306531700 0.735E-03 0.4076878528 0.0138773622 3161.2061 + 15 -154.2308108171 0.702E-03 0.4083556061 0.0139125264 3396.7220 + 17 -154.2310641257 0.646E-03 0.4102940858 0.0139530399 3580.7174 + 18 -154.2311531649 0.605E-03 0.4109339803 0.0139590846 3668.8533 + 19 -154.2310954346 0.574E-03 0.4111485328 0.0139301597 3774.0145 + 20 -154.2310720431 0.545E-03 0.4113019883 0.0139174123 3955.6002 + 21 -154.2310497113 0.519E-03 0.4111307022 0.0139125318 3964.3554 + 22 -154.2310109164 0.496E-03 0.4109581343 0.0139040383 4205.3585 + 23 -154.2308413643 0.504E-03 0.4105303439 0.0138588530 4206.4725 + 24 -154.2308411935 0.482E-03 0.4106254783 0.0138547274 4383.7768 + 25 -154.2307122855 0.480E-03 0.4097187656 0.0138343795 4484.5692 + 26 -154.2307008978 0.467E-03 0.4099006553 0.0138277635 4529.3192 + 27 -154.2307388714 0.451E-03 0.4100734186 0.0138365532 4681.9334 + 28 -154.2307381150 0.434E-03 0.4099572022 0.0138405582 4886.3284 + 29 -154.2307817847 0.421E-03 0.4098945797 0.0138562224 5014.0684 + 30 -154.2307163467 0.412E-03 0.4094186242 0.0138468653 5179.8630 + 31 -154.2307847886 0.405E-03 0.4100449346 0.0138538643 5294.3854 + 32 -154.2307616306 0.392E-03 0.4101012320 0.0138422433 5404.7148 + 33 -154.2307422373 0.381E-03 0.4100300854 0.0138387504 5514.3481 + 34 -154.2307031375 0.371E-03 0.4098969114 0.0138298337 5702.8654 + 35 -154.2308178047 0.351E-03 0.4105681323 0.0138523979 5819.8140 + 36 -154.2307857976 0.342E-03 0.4100487816 0.0138559612 5933.5894 + 37 -154.2308565240 0.340E-03 0.4104801322 0.0138671979 6017.3024 + 38 -154.2308370166 0.332E-03 0.4102355947 0.0138665430 6065.6014 + 39 -154.2308157288 0.324E-03 0.4101452302 0.0138606300 6206.1370 + 40 -154.2307994184 0.316E-03 0.4102334025 0.0138514992 6296.5313 + 41 -154.2308083415 0.308E-03 0.4103766470 0.0138509577 6420.1974 + 42 -154.2308877119 0.311E-03 0.4107870948 0.0138666196 6583.5751 + 43 -154.2309345408 0.308E-03 0.4110086776 0.0138775205 6730.6073 + 44 -154.2309645597 0.302E-03 0.4112791968 0.0138789618 6830.0758 + 45 -154.2310159220 0.300E-03 0.4116011117 0.0138886980 6844.8963 + 46 -154.2309360074 0.278E-03 0.4112031839 0.0138712904 6910.1266 + 47 -154.2308426594 0.287E-03 0.4107001410 0.0138532619 7079.2535 + 48 -154.2308751987 0.283E-03 0.4108483605 0.0138598863 7209.9834 + 49 -154.2308844326 0.277E-03 0.4109226418 0.0138607526 7239.9423 + 50 -154.2308989181 0.272E-03 0.4110948950 0.0138604664 7412.2494 + 51 -154.2309028794 0.267E-03 0.4111538193 0.0138592624 7505.4451 + 52 -154.2308235163 0.273E-03 0.4105235084 0.0138503680 7576.5213 + 53 -154.2308428814 0.269E-03 0.4108389556 0.0138475431 7602.8420 + 54 -154.2308415871 0.264E-03 0.4107796993 0.0138492795 7829.5457 + 55 -154.2308375960 0.259E-03 0.4107813958 0.0138470367 7868.6132 + 57 -154.2308966247 0.250E-03 0.4112075777 0.0138539362 7908.5123 + 58 -154.2308617785 0.248E-03 0.4108754724 0.0138521446 8080.9584 + 60 -154.2308159219 0.245E-03 0.4106101506 0.0138444784 8166.4213 + 61 -154.2308002257 0.241E-03 0.4104868990 0.0138422478 8285.2210 + 62 -154.2308435674 0.241E-03 0.4107599135 0.0138495825 8302.8041 + 63 -154.2308531783 0.237E-03 0.4107428780 0.0138536555 8469.8752 + 64 -154.2308661436 0.234E-03 0.4107535778 0.0138582870 8474.2674 + 65 -154.2308583532 0.230E-03 0.4107259137 0.0138569389 8526.4008 + 68 -154.2307677423 0.231E-03 0.4103815759 0.0138351489 8662.7764 + 69 -154.2308173803 0.236E-03 0.4108287954 0.0138404167 8788.4504 + 71 -154.2307795660 0.232E-03 0.4105751936 0.0138353931 8922.5779 + 72 -154.2307390374 0.232E-03 0.4102290033 0.0138321688 8937.4428 + 73 -154.2307414341 0.229E-03 0.4102957266 0.0138306458 8978.3876 + 74 -154.2306984962 0.230E-03 0.4100293157 0.0138233763 9143.0400 + 75 -154.2307156586 0.227E-03 0.4101274302 0.0138261541 9165.9616 + 76 -154.2307462882 0.226E-03 0.4102612361 0.0138334172 9207.4385 + 77 -154.2307179977 0.225E-03 0.4101798125 0.0138267836 9358.8393 + 78 -154.2307100508 0.223E-03 0.4101560510 0.0138256780 9452.2907 + 80 -154.2307285549 0.217E-03 0.4102409327 0.0138303872 9618.1104 + 81 -154.2307350336 0.220E-03 0.4102889365 0.0138295811 9675.5781 + 82 -154.2307619041 0.219E-03 0.4104598456 0.0138339056 9751.5973 + 84 -154.2307192900 0.216E-03 0.4102561122 0.0138243364 9894.7670 + 85 -154.2306975988 0.215E-03 0.4100136509 0.0138239863 10032.4854 + 86 -154.2306650149 0.215E-03 0.4098172403 0.0138185933 10051.5624 + 87 -154.2306941068 0.214E-03 0.4100508277 0.0138215805 10229.8673 + 89 -154.2307001784 0.210E-03 0.4101554064 0.0138208153 10314.1314 + 91 -154.2307352356 0.207E-03 0.4103753956 0.0138276022 10427.9349 + 92 -154.2307282250 0.205E-03 0.4103021720 0.0138270913 10584.8052 + 93 -154.2307117648 0.203E-03 0.4102124966 0.0138241807 10623.3013 + 95 -154.2307136427 0.199E-03 0.4101791256 0.0138252394 10628.5604 + 96 -154.2307319453 0.198E-03 0.4103810598 0.0138262369 10811.4684 + 97 -154.2307302507 0.196E-03 0.4103473192 0.0138269956 10840.3626 + 98 -154.2308153980 0.198E-03 0.4108235699 0.0138434676 10898.1526 + 100 -154.2308349645 0.195E-03 0.4109329666 0.0138465433 10919.9203 + 101 -154.2308318333 0.193E-03 0.4109456293 0.0138451646 10974.4833 + 102 -154.2308472385 0.192E-03 0.4110366713 0.0138480605 10984.3550 + 103 -154.2308099914 0.193E-03 0.4108991151 0.0138400466 11128.0203 + 104 -154.2308062506 0.191E-03 0.4109378037 0.0138377295 11243.9103 + 105 -154.2308201923 0.190E-03 0.4110433977 0.0138394901 11361.7767 + 107 -154.2307941997 0.188E-03 0.4110341689 0.0138310241 11458.5505 + 109 -154.2308195484 0.187E-03 0.4112151271 0.0138344593 11512.8977 + 110 -154.2308135257 0.185E-03 0.4110945522 0.0138362539 11554.4197 + 111 -154.2308136850 0.183E-03 0.4110663112 0.0138371994 11673.7424 + 112 -154.2308545916 0.186E-03 0.4113713414 0.0138434016 11692.1514 + 113 -154.2308658955 0.185E-03 0.4114334879 0.0138450683 11784.8484 + 114 -154.2308344566 0.186E-03 0.4111820544 0.0138415762 11951.5934 + 117 -154.2308082291 0.182E-03 0.4110772178 0.0138357604 11973.3093 + 118 -154.2308010781 0.181E-03 0.4110176794 0.0138354135 12029.5712 + 119 -154.2308033279 0.179E-03 0.4110005120 0.0138363036 12043.2534 + 120 -154.2307828925 0.165E-03 0.4109090163 0.0138308840 12259.3111 + 122 -154.2307972307 0.170E-03 0.4110349210 0.0138326435 12337.1895 + 123 -154.2307998010 0.168E-03 0.4110201284 0.0138339339 12418.2852 + 124 -154.2307901079 0.167E-03 0.4109831470 0.0138321426 12515.2831 + 125 -154.2307812278 0.166E-03 0.4109124505 0.0138313512 12687.0383 + 126 -154.2307637909 0.166E-03 0.4107933473 0.0138287100 12753.3131 + 128 -154.2307926956 0.170E-03 0.4109959327 0.0138342130 12856.9831 + 129 -154.2308122257 0.170E-03 0.4111148585 0.0138375635 12867.2854 + 131 -154.2307796843 0.169E-03 0.4109050364 0.0138317721 13018.2643 + 134 -154.2307554846 0.166E-03 0.4107632242 0.0138270607 13125.4527 + 135 -154.2307373634 0.166E-03 0.4106220985 0.0138246580 13151.9414 + 136 -154.2307237749 0.165E-03 0.4105230441 0.0138225142 13241.8653 + 137 -154.2306929801 0.167E-03 0.4103401292 0.0138174064 13404.7833 + 138 -154.2306697829 0.167E-03 0.4102037783 0.0138132749 13474.0550 + 140 -154.2306239185 0.165E-03 0.4099109179 0.0138056780 13479.0943 + 141 -154.2306057284 0.164E-03 0.4098254814 0.0138015682 13505.0156 + 142 -154.2306273397 0.165E-03 0.4100075925 0.0138038191 13584.3046 + 143 -154.2306321147 0.164E-03 0.4100592967 0.0138037777 13726.8464 + 145 -154.2306557300 0.162E-03 0.4102349201 0.0138069138 13810.1346 + 146 -154.2306474244 0.162E-03 0.4102392109 0.0138043314 13835.5563 + 147 -154.2306361749 0.161E-03 0.4101891912 0.0138018853 13908.6865 + 148 -154.2306368519 0.160E-03 0.4101543984 0.0138028263 13958.8644 + 149 -154.2306192352 0.160E-03 0.4100053975 0.0138008779 14042.9386 + 150 -154.2306025859 0.159E-03 0.4099009658 0.0137984287 14053.3114 + 151 -154.2306022747 0.158E-03 0.4098818765 0.0137988324 14201.2725 + 152 -154.2305788850 0.159E-03 0.4097539597 0.0137945924 14304.8653 + 153 -154.2305677724 0.158E-03 0.4096673524 0.0137929793 14368.5393 + 154 -154.2305704456 0.157E-03 0.4096455519 0.0137945938 14434.3726 + 155 -154.2305741385 0.156E-03 0.4096559032 0.0137953639 14540.5228 + 156 -154.2305744908 0.155E-03 0.4096157703 0.0137964723 14582.8713 + 157 -154.2305874077 0.155E-03 0.4096967853 0.0137992986 14637.3203 + 158 -154.2305807779 0.154E-03 0.4096359419 0.0137990875 14664.1255 + 159 -154.2305587539 0.154E-03 0.4094966421 0.0137954281 14779.9253 + 160 -154.2305429417 0.154E-03 0.4094114632 0.0137924598 14840.6283 + 161 -154.2305490057 0.153E-03 0.4094154168 0.0137943960 14862.9808 + 162 -154.2305537730 0.153E-03 0.4094476732 0.0137949367 14882.3014 + 163 -154.2305542220 0.152E-03 0.4093948757 0.0137966355 15014.6204 + 165 -154.2305637669 0.150E-03 0.4094561373 0.0137985211 15116.6400 + 168 -154.2305612569 0.148E-03 0.4094298787 0.0137989422 15220.1403 + 169 -154.2305450172 0.148E-03 0.4093005362 0.0137971559 15272.6358 + 170 -154.2305373542 0.147E-03 0.4092581185 0.0137955776 15417.3309 + 171 -154.2305405960 0.146E-03 0.4092779018 0.0137960709 15476.0923 + 172 -154.2305538951 0.146E-03 0.4093520401 0.0137983880 15570.1583 + 173 -154.2305553387 0.145E-03 0.4093077521 0.0138001115 15587.6753 + 174 -154.2305576573 0.144E-03 0.4093419250 0.0137999954 15725.3723 + 175 -154.2305422339 0.144E-03 0.4092592017 0.0137967876 15806.3634 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.757782 GB ] [ VIRT MEM : 22.426571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70397.233098 s ] [ CPU TIME: 4924238.720406 s ] <<<<< .. + +* Number of generators 14824439 + +.. >>>>> [ RES MEM : 17.757782 GB ] [ VIRT MEM : 22.426571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70397.265092 s ] [ CPU TIME: 4924238.752269 s ] <<<<< .. + +* Number of selectors 14824439 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 15173069 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15824949 +# PT2 -0.07231076 0.00014450 +# rPT2 -0.07132648 0.00014253 +# +# E+PT2 -154.23056025 0.00014450 +# E+rPT2 -154.22957597 0.00014253 +# ============ ============================= + + N_det = 15173069 + N_states = 1 + N_sop = 618807 + + * State 1 + < S^2 > = 8.934280695303539E-012 + E = -154.158249489320 + Variance = 0.409371928874904 + PT norm = 0.117471712082994 + PT2 = -7.231075983492596E-002 + rPT2 = -7.132648268058253E-002 + E+PT2 = -154.230560249155 +/- 1.444966655492225E-004 + E+rPT2 = -154.229575972001 +/- 1.425298107256308E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.386421639682 + Vee = 148.493938059186 + Vecp = 0.000000000000000E+000 + T = 153.865887930439 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0743 -154.25533633 + -0.0765 -154.26227882 + -0.0804 -154.26310647 + -0.0858 -154.28276924 + -0.0877 -154.30938775 + -0.0905 -154.32949767 + -0.1078 -154.30443296 + =========== =================== + +Wall time: 19:34:12 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.natorb.out new file mode 100644 index 0000000..3260a02 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.natorb.out @@ -0,0 +1,265 @@ +Date: 02/03/2021 04:35:19 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.107:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.010594 s ] [ CPU TIME: 0.030544 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015493 s ] [ CPU TIME: 0.031237 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029916 s ] [ CPU TIME: 0.031985 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045846 s ] [ CPU TIME: 0.032885 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099081 s ] [ CPU TIME: 2.114121 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115995 s ] [ CPU TIME: 3.058915 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 15173069 +* Dimension of the psi arrays 15173069 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1478115 +* Number of unique alpha determinants 1478115 + Read psi_coef 15173069 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.202900 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.877446 s ] [ CPU TIME: 4979.468622 s ] <<<<< .. + +* Number of active MOs 124 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 + 115 116 117 118 119 120 + 121 122 123 124 125 126 + 127 128 + +.. >>>>> [ RES MEM : 3.203068 GB ] [ VIRT MEM : 8.191948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.894536 s ] [ CPU TIME: 4980.679809 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9842220470 9.9842220470 + 6 1.9790576495 11.9632796965 + 7 1.9789388158 13.9422185123 + 8 1.9756315255 15.9178500379 + 9 1.9747310624 17.8925811002 + 10 1.9679940381 19.8605751384 + 11 1.9679144754 21.8284896138 + 12 1.9661846399 23.7946742536 + 13 1.9205078594 25.7151821131 + 14 1.1148398299 26.8300219430 + 15 0.8679844056 27.6980063486 + 16 0.0649374999 27.7629438485 + 17 0.0200426941 27.7829865426 + 18 0.0197314211 27.8027179637 + 19 0.0171537451 27.8198717088 + 20 0.0167510428 27.8366227516 + 21 0.0151381507 27.8517609022 + 22 0.0126370775 27.8643979797 + 23 0.0126258796 27.8770238593 + 24 0.0092438565 27.8862677158 + 25 0.0072315143 27.8934992301 + 26 0.0071598475 27.9006590775 + 27 0.0065988700 27.9072579475 + 28 0.0064617323 27.9137196798 + 29 0.0063753811 27.9200950609 + 30 0.0059927218 27.9260877828 + 31 0.0059527717 27.9320405545 + 32 0.0050442025 27.9370847569 + 33 0.0048497104 27.9419344673 + 34 0.0045268985 27.9464613658 + 35 0.0039162708 27.9503776366 + 36 0.0038150600 27.9541926966 + 37 0.0029059184 27.9570986151 + 38 0.0029039798 27.9600025948 + 39 0.0027768931 27.9627794879 + 40 0.0026255658 27.9654050537 + 41 0.0025104877 27.9679155414 + 42 0.0024966996 27.9704122410 + 43 0.0022469804 27.9726592214 + 44 0.0017172631 27.9743764844 + 45 0.0016053021 27.9759817866 + 46 0.0015213080 27.9775030946 + 47 0.0015185617 27.9790216563 + 48 0.0013485663 27.9803702226 + 49 0.0013419824 27.9817122051 + 50 0.0011874919 27.9828996970 + 51 0.0010931478 27.9839928448 + 52 0.0009824934 27.9849753382 + 53 0.0008877503 27.9858630885 + 54 0.0008436079 27.9867066964 + 55 0.0008416292 27.9875483256 + 56 0.0007965757 27.9883449014 + 57 0.0007044667 27.9890493680 + 58 0.0006935718 27.9897429399 + 59 0.0005808073 27.9903237472 + 60 0.0005673204 27.9908910676 + 61 0.0005230619 27.9914141295 + 62 0.0004719257 27.9918860552 + 63 0.0004712512 27.9923573064 + 64 0.0004669551 27.9928242615 + 65 0.0004170573 27.9932413188 + 66 0.0003492974 27.9935906162 + 67 0.0003377417 27.9939283580 + 68 0.0003347037 27.9942630616 + 69 0.0003208578 27.9945839195 + 70 0.0003106991 27.9948946185 + 71 0.0002976292 27.9951922478 + 72 0.0002821340 27.9954743817 + 73 0.0002799112 27.9957542930 + 74 0.0002704707 27.9960247636 + 75 0.0002500989 27.9962748626 + 76 0.0002137985 27.9964886610 + 77 0.0002039993 27.9966926604 + 78 0.0002027405 27.9968954009 + 79 0.0001683766 27.9970637775 + 80 0.0001564678 27.9972202453 + 81 0.0001534578 27.9973737031 + 82 0.0001528687 27.9975265718 + 83 0.0001450250 27.9976715968 + 84 0.0001371439 27.9978087407 + 85 0.0001306947 27.9979394354 + 86 0.0001306285 27.9980700639 + 87 0.0001280645 27.9981981285 + 88 0.0001135547 27.9983116832 + 89 0.0001134530 27.9984251362 + 90 0.0001037999 27.9985289361 + 91 0.0000916862 27.9986206224 + 92 0.0000890989 27.9987097212 + 93 0.0000816253 27.9987913465 + 94 0.0000801904 27.9988715370 + 95 0.0000735575 27.9989450945 + 96 0.0000701439 27.9990152384 + 97 0.0000642998 27.9990795382 + 98 0.0000598153 27.9991393535 + 99 0.0000578197 27.9991971732 + 100 0.0000574976 27.9992546709 + 101 0.0000499114 27.9993045822 + 102 0.0000459020 27.9993504842 + 103 0.0000453641 27.9993958483 + 104 0.0000450386 27.9994408869 + 105 0.0000433204 27.9994842073 + 106 0.0000432822 27.9995274895 + 107 0.0000419358 27.9995694253 + 108 0.0000398401 27.9996092654 + 109 0.0000376572 27.9996469225 + 110 0.0000359492 27.9996828718 + 111 0.0000355830 27.9997184547 + 112 0.0000319837 27.9997504384 + 113 0.0000309337 27.9997813721 + 114 0.0000272969 27.9998086690 + 115 0.0000259252 27.9998345942 + 116 0.0000232592 27.9998578534 + 117 0.0000231480 27.9998810014 + 118 0.0000209795 27.9999019810 + 119 0.0000164519 27.9999184329 + 120 0.0000152767 27.9999337096 + 121 0.0000136347 27.9999473443 + 122 0.0000114801 27.9999588244 + 123 0.0000091556 27.9999679800 + 124 0.0000076289 27.9999756088 + 125 0.0000070697 27.9999826785 + 126 0.0000067727 27.9999894512 + 127 0.0000058146 27.9999952658 + 128 0.0000047342 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.921105 s ] [ CPU TIME: 4982.557022 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.211094 GB ] [ VIRT MEM : 8.282063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.921914 s ] [ CPU TIME: 4982.614251 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:03:12 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.nofci.out new file mode 100644 index 0000000..3227389 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.nofci.out @@ -0,0 +1,5078 @@ +Date: 02/03/2021 04:38:32 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.107:41279 +* mo_num 128 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 1.471887 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002362 s ] [ CPU TIME: 1.549060 s ] <<<<< .. + +* N_int 2 + MO map initialized: 34084896 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024982 s ] [ CPU TIME: 2.835926 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026652 s ] [ CPU TIME: 2.931413 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020149 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043925 s ] [ CPU TIME: 3.907676 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020191 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047007 s ] [ CPU TIME: 4.085180 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051502 s ] [ CPU TIME: 4.308879 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055567 s ] [ CPU TIME: 4.512101 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059818 s ] [ CPU TIME: 4.758018 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060683 s ] [ CPU TIME: 4.810685 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021969 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444400 s ] [ CPU TIME: 27.341897 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.447467 s ] [ CPU TIME: 27.530961 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.450609 s ] [ CPU TIME: 27.724440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.453004 s ] [ CPU TIME: 27.871811 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 242.481685638428 MB + Number of AO integrals : 21361807 + cpu time : 447.232884000000 s + wall time : 7.75422382354736 s ( x 57.6760349168516 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.254116 GB ] [ VIRT MEM : 5.397888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.865408 s ] [ CPU TIME: 452.569925 s ] <<<<< .. + + Buffers : 73.84235 MB / core + 32.35294 % in 7.14998197555542 s 422.706138610840 MB + 88.97059 % in 10.2119629383087 s 426.694366455078 MB + Molecular integrals provided: + Size of MO map 425.518066406250 MB + Number of MO integrals: 21725100 + cpu time : 680.110378000000 s + wall time : 12.1819088459015 s ( x 55.8295408874955 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.378151 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.998784 s ] [ CPU TIME: 1132.284866 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.378151 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.000010 s ] [ CPU TIME: 1132.372908 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.378189 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.005665 s ] [ CPU TIME: 1132.774311 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.378189 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.006342 s ] [ CPU TIME: 1132.822706 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381210 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.023308 s ] [ CPU TIME: 1134.028139 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.057652 s ] [ CPU TIME: 1136.435688 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.058363 s ] [ CPU TIME: 1136.486794 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.586403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.059426 s ] [ CPU TIME: 1136.555100 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.061861 s ] [ CPU TIME: 1136.717907 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.062491 s ] [ CPU TIME: 1136.763546 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.079830 s ] [ CPU TIME: 1137.991186 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.080433 s ] [ CPU TIME: 1138.035161 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296291 GB ] [ VIRT MEM : 8.505367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.185575 s ] [ CPU TIME: 1206.610606 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 3.296291 GB ] [ VIRT MEM : 8.505367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.201877 s ] [ CPU TIME: 1206.877590 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.243328 s ] [ CPU TIME: 1208.808135 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.244005 s ] [ CPU TIME: 1208.853278 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.248929 s ] [ CPU TIME: 1209.181288 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.266957 s ] [ CPU TIME: 1210.376637 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.274724 s ] [ CPU TIME: 1210.903738 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.275360 s ] [ CPU TIME: 1210.947485 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.275977 s ] [ CPU TIME: 1210.989673 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.277195 s ] [ CPU TIME: 1211.072678 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.277464 s ] [ CPU TIME: 1211.091690 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.278100 s ] [ CPU TIME: 1211.134874 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305027 GB ] [ VIRT MEM : 8.579407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.286301 s ] [ CPU TIME: 1211.696913 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305027 GB ] [ VIRT MEM : 8.579407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.286960 s ] [ CPU TIME: 1211.742185 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 3.305271 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.287967 s ] [ CPU TIME: 1211.797762 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305508 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.288999 s ] [ CPU TIME: 1211.869210 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305508 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.290930 s ] [ CPU TIME: 1212.002672 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.305706 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.291592 s ] [ CPU TIME: 1212.042891 s ] <<<<< .. + +* Energy of state 1 -153.6083936210184 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.362603 s ] [ CPU TIME: 1216.949418 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.363326 s ] [ CPU TIME: 1217.000442 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.364661 s ] [ CPU TIME: 1217.094943 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.364985 s ] [ CPU TIME: 1217.117899 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.365261 s ] [ CPU TIME: 1217.137803 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6083936210184 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 124 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.308315 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.406324 s ] [ CPU TIME: 1219.275740 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 3.308331 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.378396 s ] [ CPU TIME: 1232.191942 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.308529 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.383287 s ] [ CPU TIME: 1232.523888 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.308578 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.421323 s ] [ CPU TIME: 1235.070346 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.1415801426902105E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.60839362 +# PT2 -0.84479777 0.00000000 +# rPT2 -0.35229211 0.00000000 +# +# E+PT2 -154.45319139 0.00000000 +# E+rPT2 -153.96068573 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.608393621018 + Variance = 1.67812997138017 + PT norm = 1.18237204252371 + PT2 = -0.844797767649963 + rPT2 = -0.352292111284894 + E+PT2 = -154.453191388668 +/- 0.000000000000000E+000 + E+rPT2 = -153.960685732303 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.308578 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.422892 s ] [ CPU TIME: 1235.178252 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.438850435231 + Vee = 149.404843923078 + Vecp = 0.000000000000000E+000 + T = 153.557266730397 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.438685 s ] [ CPU TIME: 1236.244675 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.441951 s ] [ CPU TIME: 1236.460123 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.444836 s ] [ CPU TIME: 1236.650402 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.309891 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.471274 s ] [ CPU TIME: 1238.473877 s ] <<<<< .. + +* Energy of state 1 -153.7020643620770 +* S^2 of state 1 0.1899318318239678E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.310062 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.513802 s ] [ CPU TIME: 1241.452820 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.310062 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.514090 s ] [ CPU TIME: 1241.474872 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7020643620770 + +.. >>>>> [ RES MEM : 3.313583 GB ] [ VIRT MEM : 8.600864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.520297 s ] [ CPU TIME: 1241.920171 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.313583 GB ] [ VIRT MEM : 8.600864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.520572 s ] [ CPU TIME: 1241.940507 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8934202417731286E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.3385703120 0.00 1.5612079553 0.2942605173 0.4242 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.316849 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.996767 s ] [ CPU TIME: 1261.240654 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 3.316849 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.997061 s ] [ CPU TIME: 1261.261328 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1528784062239187 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70206436 +# PT2 -0.63650595 0.00000000 +# rPT2 -0.49179121 0.00000000 +# +# E+PT2 -154.33857031 0.00000000 +# E+rPT2 -154.19385558 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 1.899318318239678E-018 + E = -153.702064362077 + Variance = 1.56120795529455 + PT norm = 0.542457848426685 + PT2 = -0.636505949879462 + rPT2 = -0.491791213099512 + E+PT2 = -154.338570311956 +/- 0.000000000000000E+000 + E+rPT2 = -154.193855575177 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.454019725846 + Vee = 149.273539975130 + Vecp = 0.000000000000000E+000 + T = 153.610069227903 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3523 -153.37183681 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.316875 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.203031 s ] [ CPU TIME: 1275.750638 s ] <<<<< .. + +* Energy of state 1 -153.7205149208856 +* S^2 of state 1 0.8334075649295182E-17 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.259344 s ] [ CPU TIME: 1279.697048 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.259635 s ] [ CPU TIME: 1279.718474 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7205149208856 + +.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.263289 s ] [ CPU TIME: 1279.976679 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.263576 s ] [ CPU TIME: 1279.997603 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9042506664991378E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -154.3181006628 0.00 1.5148566281 0.2647230622 0.4219 +========== ================= =========== =============== =============== ================= + n_d = 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.317261 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.702035 s ] [ CPU TIME: 1299.236475 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 3.317261 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.702314 s ] [ CPU TIME: 1299.257168 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1849266660293830 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72051492 +# PT2 -0.59758574 0.00000000 +# rPT2 -0.47250324 0.00000000 +# +# E+PT2 -154.31810066 0.00000000 +# E+rPT2 -154.19301816 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = 8.334075649295182E-018 + E = -153.720514920886 + Variance = 1.51485662806799 + PT norm = 0.514512450960805 + PT2 = -0.597585741875644 + rPT2 = -0.472503237854393 + E+PT2 = -154.318100662761 +/- 0.000000000000000E+000 + E+rPT2 = -154.193018158740 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.487462629566 + Vee = 149.246829980986 + Vecp = 0.000000000000000E+000 + T = 153.651771566957 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4918 -154.17250372 + -0.3523 -153.34173451 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.318230 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.743392 s ] [ CPU TIME: 1302.110005 s ] <<<<< .. + +* Energy of state 1 -153.7302068837864 +* S^2 of state 1 0.1813082127097324E-17 +* Saved determinants 44 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 26 +* Number of unique alpha determinants 26 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.811406 s ] [ CPU TIME: 1306.863242 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.811687 s ] [ CPU TIME: 1306.884044 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7302068837864 + +.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.815166 s ] [ CPU TIME: 1307.133090 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.815440 s ] [ CPU TIME: 1307.153356 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 44 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9302436858415603E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 43 -154.3112326983 0.00 1.4939896108 0.2526313333 0.5750 +========== ================= =========== =============== =============== ================= + n_d = 44 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.319016 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.407282 s ] [ CPU TIME: 1339.316847 s ] <<<<< .. + +* Number of generators 44 + +.. >>>>> [ RES MEM : 3.319016 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.407566 s ] [ CPU TIME: 1339.335473 s ] <<<<< .. + +* Number of selectors 44 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2012867455854470 + +Summary at N_det = 44 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.73020688 +# PT2 -0.58102581 0.00000000 +# rPT2 -0.46384423 0.00000000 +# +# E+PT2 -154.31123270 0.00000000 +# E+rPT2 -154.19405111 0.00000000 +# ============ ============================= + + N_det = 44 + N_states = 1 + N_sop = 19 + + * State 1 + < S^2 > = 1.813082127097324E-018 + E = -153.730206883786 + Variance = 1.49398961082952 + PT norm = 0.502624445594355 + PT2 = -0.581025814552847 + rPT2 = -0.463844228627087 + E+PT2 = -154.311232698339 +/- 0.000000000000000E+000 + E+rPT2 = -154.194051112414 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.499469053542 + Vee = 149.239498680011 + Vecp = 0.000000000000000E+000 + T = 153.661417329008 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4725 -154.24938419 + -0.4918 -154.19296593 + -0.3523 -153.32633853 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.320538 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.455572 s ] [ CPU TIME: 1342.466568 s ] <<<<< .. + +* Energy of state 1 -153.7477947172319 +* S^2 of state 1 0.4482324316480028E-17 +* Saved determinants 92 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.499400 s ] [ CPU TIME: 1345.463704 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.499676 s ] [ CPU TIME: 1345.483734 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7477947172319 + +.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.504372 s ] [ CPU TIME: 1345.810906 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.504641 s ] [ CPU TIME: 1345.830118 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 92 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9822297245264053E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 83 -154.2942387885 0.441E-02 1.4507205502 0.2293121110 1.0061 + 90 -154.2997722522 0.00 1.4553242196 0.2326555107 1.0447 +========== ================= =========== =============== =============== ================= + n_d = 92 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.321213 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.566922 s ] [ CPU TIME: 1409.641674 s ] <<<<< .. + +* Number of generators 92 + +.. >>>>> [ RES MEM : 3.321213 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.567203 s ] [ CPU TIME: 1409.660806 s ] <<<<< .. + +* Number of selectors 92 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2309599060567881 + +Summary at N_det = 92 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74779472 +# PT2 -0.55197753 0.00000000 +# rPT2 -0.44779545 0.00000000 +# +# E+PT2 -154.29977225 0.00000000 +# E+rPT2 -154.19559017 0.00000000 +# ============ ============================= + + N_det = 92 + N_states = 1 + N_sop = 32 + + * State 1 + < S^2 > = 4.482324316480028E-018 + E = -153.747794717232 + Variance = 1.45532421960279 + PT norm = 0.482343768176028 + PT2 = -0.551977534995665 + rPT2 = -0.447795454776325 + E+PT2 = -154.299772252228 +/- 0.000000000000000E+000 + E+rPT2 = -154.195590172008 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.512569195163 + Vee = 149.219194843430 + Vecp = 0.000000000000000E+000 + T = 153.677233473763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4638 -154.23853326 + -0.4725 -154.24177261 + -0.4918 -154.21306869 + -0.3523 -153.33294636 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.328037 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.616822 s ] [ CPU TIME: 1412.983079 s ] <<<<< .. + +* Energy of state 1 -153.7686062308197 +* S^2 of state 1 0.1867266677178113E-17 +* Saved determinants 185 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.669623 s ] [ CPU TIME: 1416.591101 s ] <<<<< .. + +* Number of generators 185 + +.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.669916 s ] [ CPU TIME: 1416.612477 s ] <<<<< .. + +* Number of selectors 185 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7686062308197 + +.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.673874 s ] [ CPU TIME: 1416.894202 s ] <<<<< .. + +* Number of generators 185 + +.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.674145 s ] [ CPU TIME: 1416.913904 s ] <<<<< .. + +* Number of selectors 185 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 185 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1082952674478293E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 68 -154.2774779327 0.590E-02 1.3952814184 0.2047888928 1.0195 + 179 -154.2884488288 0.00 1.4119113631 0.2106228447 1.5982 +========== ================= =========== =============== =============== ================= + n_d = 185 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.329021 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.349358 s ] [ CPU TIME: 1528.458255 s ] <<<<< .. + +* Number of generators 185 + +.. >>>>> [ RES MEM : 3.329021 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.349638 s ] [ CPU TIME: 1528.478995 s ] <<<<< .. + +* Number of selectors 185 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2655989345710854 + +Summary at N_det = 185 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76860623 +# PT2 -0.51984260 0.00000000 +# rPT2 -0.42940095 0.00000000 +# +# E+PT2 -154.28844883 0.00000000 +# E+rPT2 -154.19800718 0.00000000 +# ============ ============================= + + N_det = 185 + N_states = 1 + N_sop = 59 + + * State 1 + < S^2 > = 1.867266677178113E-018 + E = -153.768606230820 + Variance = 1.41191136308153 + PT norm = 0.458936645601191 + PT2 = -0.519842598003345 + rPT2 = -0.429400948684899 + E+PT2 = -154.288448828823 +/- 0.000000000000000E+000 + E+rPT2 = -154.198007179505 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.517606829826 + Vee = 149.183964985586 + Vecp = 0.000000000000000E+000 + T = 153.696689452682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4478 -154.25442975 + -0.4638 -154.24740466 + -0.4725 -154.24683605 + -0.4918 -154.22824447 + -0.3523 -153.38602248 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.627675 s ] [ CPU TIME: 1548.033089 s ] <<<<< .. + +* Energy of state 1 -153.7951822163672 +* S^2 of state 1 0.3023799484157049E-17 +* Saved determinants 371 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 169 +* Number of unique alpha determinants 169 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.684797 s ] [ CPU TIME: 1551.848442 s ] <<<<< .. + +* Number of generators 371 + +.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.685084 s ] [ CPU TIME: 1551.870493 s ] <<<<< .. + +* Number of selectors 371 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7951822163672 + +.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.689104 s ] [ CPU TIME: 1552.154438 s ] <<<<< .. + +* Number of generators 371 + +.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.689378 s ] [ CPU TIME: 1552.174431 s ] <<<<< .. + +* Number of selectors 371 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 371 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1284398574382067E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1781455772 0.854E-01 1.2125319947 0.1379760330 1.1154 + 254 -154.2690760955 0.327E-02 1.3287159411 0.1854223429 2.1607 + 364 -154.2743337599 0.00 1.3465719735 0.1870477592 2.8294 +========== ================= =========== =============== =============== ================= + n_d = 371 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.406414 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.552825 s ] [ CPU TIME: 1748.206286 s ] <<<<< .. + +* Number of generators 371 + +.. >>>>> [ RES MEM : 3.406414 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.553119 s ] [ CPU TIME: 1748.226658 s ] <<<<< .. + +* Number of selectors 371 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3106134685508046 + +Summary at N_det = 371 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79518222 +# PT2 -0.47915154 0.00000000 +# rPT2 -0.40364976 0.00000000 +# +# E+PT2 -154.27433376 0.00000000 +# E+rPT2 -154.19883198 0.00000000 +# ============ ============================= + + N_det = 371 + N_states = 1 + N_sop = 104 + + * State 1 + < S^2 > = 3.023799484157049E-018 + E = -153.795182216367 + Variance = 1.34657197346647 + PT norm = 0.432490183970507 + PT2 = -0.479151543552465 + rPT2 = -0.403649760362578 + E+PT2 = -154.274333759920 +/- 0.000000000000000E+000 + E+rPT2 = -154.198831976730 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.541333540184 + Vee = 149.159200072895 + Vecp = 0.000000000000000E+000 + T = 153.718605090184 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4294 -154.21176067 + -0.4478 -154.22769399 + -0.4638 -154.23239220 + -0.4725 -154.23488868 + -0.4918 -154.22723947 + -0.3523 -153.52377816 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 3.729916 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.902715 s ] [ CPU TIME: 1773.049016 s ] <<<<< .. + +* Energy of state 1 -153.8380244861782 +* S^2 of state 1 0.2413043073370744E-18 +* Saved determinants 748 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 273 +* Number of unique alpha determinants 273 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.960592 s ] [ CPU TIME: 1776.784825 s ] <<<<< .. + +* Number of generators 747 + +.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.960901 s ] [ CPU TIME: 1776.807542 s ] <<<<< .. + +* Number of selectors 747 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8380244861782 + +.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.965451 s ] [ CPU TIME: 1777.129588 s ] <<<<< .. + +* Number of generators 747 + +.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.965820 s ] [ CPU TIME: 1777.155395 s ] <<<<< .. + +* Number of selectors 747 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 747 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1692702878266573E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1597601284 0.641E-01 1.0894704697 0.1085105726 1.7492 + 334 -154.2466603241 0.521E-02 1.2203480557 0.1495925332 2.7502 + 501 -154.2490390357 0.452E-02 1.2277471153 0.1504171805 3.7796 + 673 -154.2501390584 0.385E-02 1.2297142068 0.1509624865 4.7883 + 735 -154.2516552177 0.00 1.2297944195 0.1519620863 5.1444 +========== ================= =========== =============== =============== ================= + n_d = 748 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.731850 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.133227 s ] [ CPU TIME: 2133.342727 s ] <<<<< .. + +* Number of generators 747 + +.. >>>>> [ RES MEM : 3.731850 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.133503 s ] [ CPU TIME: 2133.360647 s ] <<<<< .. + +* Number of selectors 747 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3849277467169935 + +Summary at N_det = 748 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83802449 +# PT2 -0.41363073 0.00000000 +# rPT2 -0.35906627 0.00000000 +# +# E+PT2 -154.25165522 0.00000000 +# E+rPT2 -154.19709076 0.00000000 +# ============ ============================= + + N_det = 748 + N_states = 1 + N_sop = 194 + + * State 1 + < S^2 > = 2.413043073370744E-019 + E = -153.838024486178 + Variance = 1.22979441948995 + PT norm = 0.389823147427995 + PT2 = -0.413630731533794 + rPT2 = -0.359066271766696 + E+PT2 = -154.251655217712 +/- 0.000000000000000E+000 + E+rPT2 = -154.197090757945 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.604181468531 + Vee = 149.133842814221 + Vecp = 0.000000000000000E+000 + T = 153.763968007395 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4036 -154.18306734 + -0.4294 -154.19165624 + -0.4478 -154.20199447 + -0.4638 -154.20875170 + -0.4725 -154.21294458 + -0.4918 -154.21258205 + -0.3523 -153.77489271 + =========== =================== + +* Number of unique alpha determinants 449 +* Number of unique beta determinants 449 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.179003 s ] [ CPU TIME: 2136.284647 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.179834 s ] [ CPU TIME: 2136.342186 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.180430 s ] [ CPU TIME: 2136.384570 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.180710 s ] [ CPU TIME: 2136.404204 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1501 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3441624343395233E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8381150670 0.000065 0.236E-01 + 2 -153.8853298441 0.000032 0.812E-02 + 3 -153.8875155024 0.000046 0.782E-03 + 4 -153.8884519586 0.000019 0.174E-03 + 5 -153.8886453009 0.000003 0.106E-04 + 6 -153.8886582108 0.000001 0.424E-06 + 7 -153.8886588051 0.000000 0.184E-07 + 8 -153.8886588310 0.000000 0.511E-09 + 9 -153.8886588318 0.000000 0.177E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.734745 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.238293 s ] [ CPU TIME: 2140.438551 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.734745 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.238590 s ] [ CPU TIME: 2140.460275 s ] <<<<< .. + +* Energy of state 1 -153.8886588318420 +* S^2 of state 1 0.5398283819502337E-10 +* Saved determinants 1501 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.326900 s ] [ CPU TIME: 2145.797416 s ] <<<<< .. + +* Number of generators 1500 + +.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.327184 s ] [ CPU TIME: 2145.818308 s ] <<<<< .. + +* Number of selectors 1500 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8886588318420 + +.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.337011 s ] [ CPU TIME: 2146.510758 s ] <<<<< .. + +* Number of generators 1500 + +.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.337288 s ] [ CPU TIME: 2146.531082 s ] <<<<< .. + +* Number of selectors 1500 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 +* Number of tasks 1500 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2508403733372688E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2330365967 0.836E-03 1.0991008993 0.1170390428 3.1116 + 9 -154.2328716760 0.288E-03 1.0982090850 0.1170113352 4.2679 +========== ================= =========== =============== =============== ================= + n_d = 1501 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.424423 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.133843 s ] [ CPU TIME: 2478.654806 s ] <<<<< .. + +* Number of generators 1500 + +.. >>>>> [ RES MEM : 3.424423 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.134129 s ] [ CPU TIME: 2478.674479 s ] <<<<< .. + +* Number of selectors 1500 +* Number of comb teeth 58 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4718358286566360 + +Summary at N_det = 1501 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88865883 +# PT2 -0.34428714 0.00017920 +# rPT2 -0.30821836 0.00016043 +# +# E+PT2 -154.23294597 0.00017920 +# E+rPT2 -154.19687719 0.00016043 +# ============ ============================= + + N_det = 1501 + N_states = 1 + N_sop = 355 + + * State 1 + < S^2 > = 5.398283819502337E-011 + E = -153.888658831842 + Variance = 1.09860706201586 + PT norm = 0.342086918704497 + PT2 = -0.344287138132751 + rPT2 = -0.308218359306931 + E+PT2 = -154.232945969975 +/- 1.792015187701667E-004 + E+rPT2 = -154.196877191149 +/- 1.604277127522377E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.618482876838 + Vee = 149.060019124432 + Vecp = 0.000000000000000E+000 + T = 153.801458759827 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3591 -154.19558264 + -0.4036 -154.19042310 + -0.4294 -154.19267659 + -0.4478 -154.19755608 + -0.4638 -154.20158708 + -0.4725 -154.20449322 + -0.4918 -154.20521438 + =========== =================== + +* Number of unique alpha determinants 788 +* Number of unique beta determinants 788 + +.. >>>>> [ RES MEM : 3.425392 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.184673 s ] [ CPU TIME: 2482.073346 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3003 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6435040384531021E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8886865922 0.000019 0.246E-01 + 2 -153.9427662614 0.000013 0.375E-02 + 3 -153.9441800973 0.000004 0.393E-03 + 4 -153.9445878208 0.000003 0.675E-04 + 5 -153.9446680755 0.000002 0.503E-05 + 6 -153.9446742370 0.000000 0.236E-06 + 7 -153.9446745759 0.000000 0.801E-08 + 8 -153.9446745886 0.000000 0.219E-09 + 9 -153.9446745890 0.000000 0.743E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.425434 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.236946 s ] [ CPU TIME: 2485.723310 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.425434 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.237250 s ] [ CPU TIME: 2485.745264 s ] <<<<< .. + +* Energy of state 1 -153.9446745889510 +* S^2 of state 1 0.4112092699451331E-10 +* Saved determinants 3003 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.341659 s ] [ CPU TIME: 2491.193466 s ] <<<<< .. + +* Number of generators 3000 + +.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.341954 s ] [ CPU TIME: 2491.214404 s ] <<<<< .. + +* Number of selectors 3000 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9446745889510 + +.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.350263 s ] [ CPU TIME: 2491.792727 s ] <<<<< .. + +* Number of generators 3000 + +.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.350540 s ] [ CPU TIME: 2491.812539 s ] <<<<< .. + +* Number of selectors 3000 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* Number of tasks 3000 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4135187715291977E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2226176886 0.747E-03 0.9636508685 0.0862065900 5.7611 + 14 -154.2229456206 0.150E-03 0.9653953739 0.0862633219 6.8535 +========== ================= =========== =============== =============== ================= + n_d = 3003 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.439995 GB ] [ VIRT MEM : 8.985859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.799278 s ] [ CPU TIME: 3009.686277 s ] <<<<< .. + +* Number of generators 3000 + +.. >>>>> [ RES MEM : 3.439995 GB ] [ VIRT MEM : 8.985859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.799562 s ] [ CPU TIME: 3009.705028 s ] <<<<< .. + +* Number of selectors 3000 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5640304414814686 + +Summary at N_det = 3003 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.94467459 +# PT2 -0.27821651 0.00012798 +# rPT2 -0.25612822 0.00011782 +# +# E+PT2 -154.22289110 0.00012798 +# E+rPT2 -154.20080281 0.00011782 +# ============ ============================= + + N_det = 3003 + N_states = 1 + N_sop = 658 + + * State 1 + < S^2 > = 4.112092699451331E-011 + E = -153.944674588951 + Variance = 0.965349383983686 + PT norm = 0.293665123315291 + PT2 = -0.278216512003740 + rPT2 = -0.256128218179096 + E+PT2 = -154.222891100955 +/- 1.279803576502462E-004 + E+rPT2 = -154.200802807130 +/- 1.178196819836500E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.602784372666 + Vee = 148.965347575486 + Vecp = 0.000000000000000E+000 + T = 153.824416047492 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3082 -154.22010514 + -0.3591 -154.20940590 + -0.4036 -154.20249939 + -0.4294 -154.20153649 + -0.4478 -154.20320915 + -0.4638 -154.20500336 + -0.4725 -154.20649863 + =========== =================== + +* Number of unique alpha determinants 1388 +* Number of unique beta determinants 1388 + +.. >>>>> [ RES MEM : 3.427967 GB ] [ VIRT MEM : 8.973141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.855900 s ] [ CPU TIME: 3013.438054 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6007 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1219144836068153E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9447030357 0.000018 0.208E-01 + 2 -153.9995160851 0.000005 0.182E-02 + 3 -154.0004476525 0.000003 0.178E-03 + 4 -154.0006434673 0.000001 0.162E-04 + 5 -154.0006686164 0.000000 0.184E-05 + 6 -154.0006711325 0.000000 0.102E-06 + 7 -154.0006712984 0.000000 0.490E-08 + 8 -154.0006713067 0.000000 0.264E-09 + 9 -154.0006713071 0.000000 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.435005 GB ] [ VIRT MEM : 8.981094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.956824 s ] [ CPU TIME: 3020.484301 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.957309 s ] [ CPU TIME: 3020.519777 s ] <<<<< .. + +* Energy of state 1 -154.0006713070964 +* S^2 of state 1 0.2082348868982427E-10 +* Saved determinants 6007 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.391145 s ] [ CPU TIME: 3040.613384 s ] <<<<< .. + +* Number of generators 6005 + +.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.391446 s ] [ CPU TIME: 3040.635156 s ] <<<<< .. + +* Number of selectors 6005 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0006713070964 + +.. >>>>> [ RES MEM : 3.434372 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.399566 s ] [ CPU TIME: 3041.201603 s ] <<<<< .. + +* Number of generators 6005 + +.. >>>>> [ RES MEM : 3.434372 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.399881 s ] [ CPU TIME: 3041.223899 s ] <<<<< .. + +* Number of selectors 6005 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 +* Number of tasks 6005 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7388694714754820E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2188562611 0.865E-03 0.8204612203 0.0622291352 11.4155 + 26 -154.2190240290 0.140E-03 0.8208685642 0.0622834316 12.5130 +========== ================= =========== =============== =============== ================= + n_d = 6007 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.465145 GB ] [ VIRT MEM : 9.001621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.659683 s ] [ CPU TIME: 3976.071334 s ] <<<<< .. + +* Number of generators 6005 + +.. >>>>> [ RES MEM : 3.465145 GB ] [ VIRT MEM : 9.001621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.659995 s ] [ CPU TIME: 3976.094148 s ] <<<<< .. + +* Number of selectors 6005 +* Number of comb teeth 93 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6532276510848073 + +Summary at N_det = 6007 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.00067131 +# PT2 -0.21844566 0.00014654 +# rPT2 -0.20563365 0.00013794 +# +# E+PT2 -154.21911697 0.00014654 +# E+rPT2 -154.20630495 0.00013794 +# ============ ============================= + + N_det = 6007 + N_states = 1 + N_sop = 1269 + + * State 1 + < S^2 > = 2.082348868982427E-011 + E = -154.000671307096 + Variance = 0.821293768062766 + PT norm = 0.249609766044292 + PT2 = -0.218445659227755 + rPT2 = -0.205633647556891 + E+PT2 = -154.219116966324 +/- 1.465384801919950E-004 + E+rPT2 = -154.206304954653 +/- 1.379438817683523E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.651083527361 + Vee = 148.908479036028 + Vecp = 0.000000000000000E+000 + T = 153.873587023500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2561 -154.22871185 + -0.3082 -154.22489360 + -0.3591 -154.21765544 + -0.4036 -154.21164687 + -0.4294 -154.20968504 + -0.4478 -154.20988847 + -0.4638 -154.21049057 + =========== =================== + +* Number of unique alpha determinants 2456 +* Number of unique beta determinants 2456 + +.. >>>>> [ RES MEM : 3.460857 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.735489 s ] [ CPU TIME: 3981.358754 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12018 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2331829443573952E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0006777908 0.000004 0.162E-01 + 2 -154.0482144185 0.000002 0.826E-03 + 3 -154.0489840243 0.000001 0.138E-03 + 4 -154.0491065661 0.000000 0.549E-05 + 5 -154.0491159371 0.000000 0.631E-06 + 6 -154.0491167969 0.000000 0.411E-07 + 7 -154.0491168630 0.000000 0.223E-08 + 8 -154.0491168670 0.000000 0.106E-09 + 9 -154.0491168672 0.000000 0.488E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.475361 GB ] [ VIRT MEM : 9.009914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.939845 s ] [ CPU TIME: 3996.034734 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.471806 GB ] [ VIRT MEM : 9.004532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.940727 s ] [ CPU TIME: 3996.100118 s ] <<<<< .. + +* Energy of state 1 -154.0491168672353 +* S^2 of state 1 0.8631947800895877E-11 +* Saved determinants 12018 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.470005 GB ] [ VIRT MEM : 9.001835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.222283 s ] [ CPU TIME: 4008.807435 s ] <<<<< .. + +* Number of generators 11994 + +.. >>>>> [ RES MEM : 3.470005 GB ] [ VIRT MEM : 9.001835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.222609 s ] [ CPU TIME: 4008.831591 s ] <<<<< .. + +* Number of selectors 11994 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0491168672353 + +.. >>>>> [ RES MEM : 3.464054 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.233042 s ] [ CPU TIME: 4009.569707 s ] <<<<< .. + +* Number of generators 11994 + +.. >>>>> [ RES MEM : 3.464054 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.233354 s ] [ CPU TIME: 4009.592667 s ] <<<<< .. + +* Number of selectors 11994 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 12332 +* Number of fragmented tasks 338 +* Number of threads for PT2 72 +* Memory (Gb) 0.1390250190347433 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2171917690 0.195E-02 0.6811782682 0.0443919332 11.3932 + 14 -154.2179486272 0.297E-03 0.6860287938 0.0445073255 12.5699 + 18 -154.2179711384 0.233E-03 0.6857751685 0.0445297747 13.9426 +========== ================= =========== =============== =============== ================= + n_d = 12018 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.597126 GB ] [ VIRT MEM : 9.126766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.237020 s ] [ CPU TIME: 5002.169840 s ] <<<<< .. + +* Number of generators 11994 + +.. >>>>> [ RES MEM : 3.597126 GB ] [ VIRT MEM : 9.126766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.237330 s ] [ CPU TIME: 5002.193328 s ] <<<<< .. + +* Number of selectors 11994 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7294286925305581 + +Summary at N_det = 12018 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.04911687 +# PT2 -0.16885427 0.00023330 +# rPT2 -0.16165578 0.00022335 +# +# E+PT2 -154.21797114 0.00023330 +# E+rPT2 -154.21077264 0.00022335 +# ============ ============================= + + N_det = 12018 + N_states = 1 + N_sop = 2493 + + * State 1 + < S^2 > = 8.631947800895877E-012 + E = -154.049116867235 + Variance = 0.685775168526145 + PT norm = 0.211020792124806 + PT2 = -0.168854271133687 + rPT2 = -0.161655775854481 + E+PT2 = -154.217971138369 +/- 2.332952128154850E-004 + E+rPT2 = -154.210772643090 +/- 2.233495094771081E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.652580514668 + Vee = 148.839584525477 + Vecp = 0.000000000000000E+000 + T = 153.895532961219 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2056 -154.22719517 + -0.2561 -154.22790775 + -0.3082 -154.22606915 + -0.3591 -154.22136282 + -0.4036 -154.21676947 + -0.4294 -154.21481652 + -0.4478 -154.21450211 + =========== =================== + +* Number of unique alpha determinants 4635 +* Number of unique beta determinants 4635 + +.. >>>>> [ RES MEM : 3.598080 GB ] [ VIRT MEM : 9.122860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.363622 s ] [ CPU TIME: 5011.191344 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 24037 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4569503664970398E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0491184584 0.000001 0.111E-01 + 2 -154.0848550787 0.000001 0.432E-03 + 3 -154.0855174259 0.000000 0.578E-04 + 4 -154.0855777654 0.000000 0.575E-05 + 5 -154.0855867316 0.000000 0.847E-06 + 6 -154.0855878863 0.000000 0.946E-07 + 7 -154.0855880410 0.000000 0.758E-08 + 8 -154.0855880546 0.000000 0.384E-09 + 9 -154.0855880554 0.000000 0.207E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.627499 GB ] [ VIRT MEM : 9.153355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.921151 s ] [ CPU TIME: 5051.088436 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.616920 GB ] [ VIRT MEM : 9.136738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.923014 s ] [ CPU TIME: 5051.223015 s ] <<<<< .. + +* Energy of state 1 -154.0855880554132 +* S^2 of state 1 0.2655003649519706E-11 +* Saved determinants 24037 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.624104 GB ] [ VIRT MEM : 9.138985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.836830 s ] [ CPU TIME: 5086.030172 s ] <<<<< .. + +* Number of generators 23958 + +.. >>>>> [ RES MEM : 3.624104 GB ] [ VIRT MEM : 9.138985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.837188 s ] [ CPU TIME: 5086.057254 s ] <<<<< .. + +* Number of selectors 23958 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0855880554132 + +.. >>>>> [ RES MEM : 3.618862 GB ] [ VIRT MEM : 9.127750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.851693 s ] [ CPU TIME: 5087.083964 s ] <<<<< .. + +* Number of generators 23958 + +.. >>>>> [ RES MEM : 3.618862 GB ] [ VIRT MEM : 9.127750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.852048 s ] [ CPU TIME: 5087.109665 s ] <<<<< .. + +* Number of selectors 23958 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 24674 +* Number of fragmented tasks 358 +* Number of threads for PT2 72 +* Memory (Gb) 0.2692311803251505 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2206890700 0.162E-02 0.5835865250 0.0334805251 14.1249 + 12 -154.2194252324 0.368E-03 0.5766390653 0.0332656598 15.8409 + 14 -154.2195130600 0.375E-03 0.5769940938 0.0332857110 17.2585 + 17 -154.2193312753 0.337E-03 0.5760090933 0.0332483051 19.7123 + 22 -154.2192793665 0.282E-03 0.5756962558 0.0332370282 20.9068 + 24 -154.2192317939 0.260E-03 0.5754488922 0.0332304413 22.8180 + 27 -154.2193382560 0.250E-03 0.5760604203 0.0332466872 23.9394 + 29 -154.2192477750 0.219E-03 0.5755385651 0.0332311720 24.9517 +========== ================= =========== =============== =============== ================= + n_d = 24037 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.868340 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.846978 s ] [ CPU TIME: 7006.458402 s ] <<<<< .. + +* Number of generators 23958 + +.. >>>>> [ RES MEM : 3.868340 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.847312 s ] [ CPU TIME: 7006.483094 s ] <<<<< .. + +* Number of selectors 23958 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7849852001102930 + +Summary at N_det = 24037 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08558806 +# PT2 -0.13365972 0.00021935 +# rPT2 -0.12936091 0.00021230 +# +# E+PT2 -154.21924778 0.00021935 +# E+rPT2 -154.21494896 0.00021230 +# ============ ============================= + + N_det = 24037 + N_states = 1 + N_sop = 4772 + + * State 1 + < S^2 > = 2.655003649519706E-012 + E = -154.085588055413 + Variance = 0.575538565148553 + PT norm = 0.182294190871171 + PT2 = -0.133659719590250 + rPT2 = -0.129360905099530 + E+PT2 = -154.219247775003 +/- 2.193524244443552E-004 + E+rPT2 = -154.214948960513 +/- 2.122975287460337E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.610044482501 + Vee = 148.756790137863 + Vecp = 0.000000000000000E+000 + T = 153.899320128488 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1617 -154.23167769 + -0.2056 -154.22932379 + -0.2561 -154.22894144 + -0.3082 -154.22744831 + -0.3591 -154.22392354 + -0.4036 -154.22025019 + -0.4294 -154.21846082 + =========== =================== + +* Number of unique alpha determinants 9149 +* Number of unique beta determinants 9149 + +.. >>>>> [ RES MEM : 3.871395 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.077617 s ] [ CPU TIME: 7022.722722 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 48079 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9091467410326004E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0855881758 0.000000 0.692E-02 + 2 -154.1082100881 0.000001 0.906E-03 + 3 -154.1089815521 0.000001 0.114E-03 + 4 -154.1092328739 0.000003 0.796E-04 + 5 -154.1093579600 0.000003 0.191E-04 + 6 -154.1093790900 0.000001 0.168E-05 + 7 -154.1093815188 0.000000 0.135E-06 + 8 -154.1093817700 0.000000 0.134E-07 + 9 -154.1093817956 0.000000 0.915E-09 + 10 -154.1093817976 0.000000 0.557E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.924809 GB ] [ VIRT MEM : 9.414349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.657036 s ] [ CPU TIME: 7136.137397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.901203 GB ] [ VIRT MEM : 9.381138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.660534 s ] [ CPU TIME: 7136.389418 s ] <<<<< .. + +* Energy of state 1 -154.1093817975553 +* S^2 of state 1 0.1338193839588100E-10 +* Saved determinants 48079 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.885506 GB ] [ VIRT MEM : 9.360287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.598829 s ] [ CPU TIME: 7180.953963 s ] <<<<< .. + +* Number of generators 47815 + +.. >>>>> [ RES MEM : 3.885506 GB ] [ VIRT MEM : 9.360287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.599234 s ] [ CPU TIME: 7180.984241 s ] <<<<< .. + +* Number of selectors 47815 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1093817975553 + +.. >>>>> [ RES MEM : 3.890877 GB ] [ VIRT MEM : 9.366016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.620332 s ] [ CPU TIME: 7182.498592 s ] <<<<< .. + +* Number of generators 47815 + +.. >>>>> [ RES MEM : 3.890877 GB ] [ VIRT MEM : 9.366016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.620715 s ] [ CPU TIME: 7182.526807 s ] <<<<< .. + +* Number of selectors 47815 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53316 +* Number of fragmented tasks 4388 +* Number of threads for PT2 72 +* Memory (Gb) 0.5296847933903337 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2235151636 0.122E-02 0.5101346742 0.0272416823 13.9995 + 6 -154.2238277278 0.747E-03 0.5140635537 0.0271951027 15.2259 + 7 -154.2237203740 0.617E-03 0.5133665308 0.0271816389 16.3750 + 8 -154.2237710521 0.490E-03 0.5137016507 0.0271919186 17.4399 + 9 -154.2238465999 0.448E-03 0.5144216896 0.0271885118 19.0239 + 11 -154.2236618884 0.463E-03 0.5135444197 0.0271457085 20.3231 + 13 -154.2238897374 0.422E-03 0.5145947707 0.0271980723 22.0689 + 14 -154.2237843609 0.404E-03 0.5139837446 0.0271817107 23.4323 + 18 -154.2238462122 0.332E-03 0.5141263748 0.0271951538 26.0031 + 20 -154.2236186536 0.337E-03 0.5131400542 0.0271408446 27.9388 + 23 -154.2234359494 0.305E-03 0.5120196778 0.0271094673 29.6045 + 25 -154.2233222417 0.287E-03 0.5114265160 0.0270864606 31.1273 + 27 -154.2233521021 0.279E-03 0.5113597195 0.0271034129 32.9081 + 29 -154.2233940793 0.261E-03 0.5116297169 0.0271108288 34.3675 + 31 -154.2233737837 0.246E-03 0.5118450372 0.0270945562 35.9789 + 32 -154.2234374263 0.238E-03 0.5122706172 0.0271028890 37.4365 + 35 -154.2233834033 0.220E-03 0.5118899724 0.0270959910 38.7060 + 37 -154.2234337573 0.211E-03 0.5121757870 0.0271055597 39.7188 + 40 -154.2235258521 0.181E-03 0.5127584149 0.0271190911 41.3109 +========== ================= =========== =============== =============== ================= + n_d = 48079 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.321602 GB ] [ VIRT MEM : 9.720943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.112039 s ] [ CPU TIME: 10210.463587 s ] <<<<< .. + +* Number of generators 47815 + +.. >>>>> [ RES MEM : 4.321602 GB ] [ VIRT MEM : 9.720943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.112435 s ] [ CPU TIME: 10210.492945 s ] <<<<< .. + +* Number of selectors 47815 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8169779713478529 + +Summary at N_det = 48079 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10938180 +# PT2 -0.11414569 0.00017624 +# rPT2 -0.11113121 0.00017159 +# +# E+PT2 -154.22352748 0.00017624 +# E+rPT2 -154.22051300 0.00017159 +# ============ ============================= + + N_det = 48079 + N_states = 1 + N_sop = 8698 + + * State 1 + < S^2 > = 1.338193839588100E-011 + E = -154.109381797555 + Variance = 0.512647574382923 + PT norm = 0.164697986211063 + PT2 = -0.114145687127179 + rPT2 = -0.111131205755598 + E+PT2 = -154.223527484683 +/- 1.762418801414143E-004 + E+rPT2 = -154.220513003311 +/- 1.715874960998452E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.599011255638 + Vee = 148.713133557150 + Vecp = 0.000000000000000E+000 + T = 153.908149740196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1294 -154.25443231 + -0.1617 -154.24027036 + -0.2056 -154.23471294 + -0.2561 -154.23264188 + -0.3082 -154.23061503 + -0.3591 -154.22732862 + -0.4036 -154.22399680 + =========== =================== + +* Number of unique alpha determinants 17280 +* Number of unique beta determinants 17280 + +.. >>>>> [ RES MEM : 4.325447 GB ] [ VIRT MEM : 9.719742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.031313 s ] [ CPU TIME: 10256.853826 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 96160 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1787000931799412 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1093823740 0.000000 0.489E-02 + 2 -154.1253594345 0.000001 0.160E-02 + 3 -154.1263688574 0.000001 0.312E-03 + 4 -154.1273356413 0.000002 0.467E-03 + 5 -154.1283730125 0.000001 0.831E-04 + 6 -154.1285788604 0.000001 0.125E-04 + 7 -154.1286066568 0.000000 0.168E-05 + 8 -154.1286101959 0.000000 0.178E-06 + 9 -154.1286105944 0.000000 0.173E-07 + 10 -154.1286106326 0.000000 0.172E-08 + 11 -154.1286106363 0.000000 0.206E-09 + 12 -154.1286106368 0.000000 0.223E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.432652 GB ] [ VIRT MEM : 9.837120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.042582 s ] [ CPU TIME: 10616.768634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.376953 GB ] [ VIRT MEM : 9.771683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.050429 s ] [ CPU TIME: 10617.333065 s ] <<<<< .. + +* Energy of state 1 -154.1286106367643 +* S^2 of state 1 0.4955298376619381E-11 +* Saved determinants 96160 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.340477 GB ] [ VIRT MEM : 9.730473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.356113 s ] [ CPU TIME: 10669.409112 s ] <<<<< .. + +* Number of generators 95507 + +.. >>>>> [ RES MEM : 4.340477 GB ] [ VIRT MEM : 9.730473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.356624 s ] [ CPU TIME: 10669.446399 s ] <<<<< .. + +* Number of selectors 95507 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* PT2 Energy denominator -154.1286106367643 + +.. >>>>> [ RES MEM : 4.349655 GB ] [ VIRT MEM : 9.739059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.400374 s ] [ CPU TIME: 10672.543899 s ] <<<<< .. + +* Number of generators 95507 + +.. >>>>> [ RES MEM : 4.349655 GB ] [ VIRT MEM : 9.739059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.400891 s ] [ CPU TIME: 10672.580898 s ] <<<<< .. + +* Number of selectors 95507 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 +* Number of tasks 109823 +* Number of fragmented tasks 5779 +* Number of threads for PT2 72 +* Memory (Gb) 1.050595789737999 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2325747407 0.106E-02 0.4783848999 0.0239848847 15.2810 + 4 -154.2323900871 0.674E-03 0.4789114540 0.0238829066 18.1268 + 6 -154.2326327607 0.606E-03 0.4801890189 0.0239389082 22.7948 + 8 -154.2322353082 0.500E-03 0.4786491201 0.0238383454 25.5956 + 9 -154.2321752607 0.425E-03 0.4782378443 0.0238295709 27.7048 + 11 -154.2324436608 0.406E-03 0.4801186552 0.0238615827 29.0155 + 12 -154.2322470699 0.375E-03 0.4794244246 0.0238105467 31.5302 + 14 -154.2324179930 0.343E-03 0.4805937224 0.0238325109 34.2199 + 18 -154.2326500391 0.309E-03 0.4813376670 0.0238989843 37.0011 + 19 -154.2325485093 0.323E-03 0.4807704240 0.0238788400 38.8616 + 20 -154.2324095820 0.337E-03 0.4800035629 0.0238520255 40.2098 + 22 -154.2326104964 0.346E-03 0.4807659506 0.0239024336 42.2949 + 24 -154.2324766391 0.348E-03 0.4803604013 0.0238645197 43.8080 + 26 -154.2326091822 0.333E-03 0.4809223109 0.0238960875 45.5762 + 27 -154.2325918955 0.321E-03 0.4807061000 0.0238971015 48.0908 + 29 -154.2326304569 0.321E-03 0.4811565064 0.0238940782 49.5109 + 30 -154.2326109961 0.310E-03 0.4810568638 0.0238885627 50.9169 + 32 -154.2325205573 0.326E-03 0.4806336932 0.0238678615 53.0226 + 33 -154.2325204747 0.316E-03 0.4807635970 0.0238627275 54.2448 + 34 -154.2324609458 0.314E-03 0.4804152457 0.0238520812 56.4832 + 35 -154.2324918743 0.306E-03 0.4806761651 0.0238542183 57.7149 + 38 -154.2324090524 0.300E-03 0.4801540171 0.0238423960 58.9620 + 40 -154.2324309190 0.284E-03 0.4803839765 0.0238407369 59.9758 + 41 -154.2324317955 0.281E-03 0.4804413046 0.0238380633 61.5649 + 43 -154.2324229048 0.269E-03 0.4805482077 0.0238296885 63.4776 + 45 -154.2323624970 0.257E-03 0.4804056263 0.0238106723 64.6480 + 47 -154.2324363020 0.251E-03 0.4805968779 0.0238323607 66.8811 + 50 -154.2324806022 0.249E-03 0.4809273725 0.0238357359 68.0208 + 52 -154.2323404156 0.243E-03 0.4802048819 0.0238086608 69.5120 + 53 -154.2323555507 0.236E-03 0.4801458624 0.0238182869 71.2082 + 59 -154.2322232568 0.207E-03 0.4795962835 0.0237854591 72.7814 + 60 -154.2322103908 0.203E-03 0.4795078857 0.0237837302 73.8175 + 62 -154.2322075154 0.196E-03 0.4795000790 0.0237826455 75.1422 + 67 -154.2322450590 0.194E-03 0.4796499004 0.0237915590 76.2143 + 69 -154.2322640683 0.189E-03 0.4797440970 0.0237950328 77.7687 + 71 -154.2322010097 0.185E-03 0.4794433589 0.0237812983 79.4027 +========== ================= =========== =============== =============== ================= + n_d = 96160 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.459171 GB ] [ VIRT MEM : 10.731995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.601596 s ] [ CPU TIME: 16392.956268 s ] <<<<< .. + +* Number of generators 95507 + +.. >>>>> [ RES MEM : 5.459171 GB ] [ VIRT MEM : 10.731995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.602138 s ] [ CPU TIME: 16392.995200 s ] <<<<< .. + +* Number of selectors 95507 +* Number of comb teeth 100 +* pt2_n_tasks_max 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8358900867354457 + +Summary at N_det = 96160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12861064 +# PT2 -0.10357375 0.00018395 +# rPT2 -0.10116839 0.00017968 +# +# E+PT2 -154.23218439 0.00018395 +# E+rPT2 -154.22977903 0.00017968 +# ============ ============================= + + N_det = 96160 + N_states = 1 + N_sop = 15430 + + * State 1 + < S^2 > = 4.955298376619381E-012 + E = -154.128610636764 + Variance = 0.479409280539846 + PT norm = 0.154194128724886 + PT2 = -0.103573754622460 + rPT2 = -0.101168392195699 + E+PT2 = -154.232184391387 +/- 1.839498685592370E-004 + E+rPT2 = -154.229779028960 +/- 1.796778779970234E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.606780162491 + Vee = 148.684796355455 + Vecp = 0.000000000000000E+000 + T = 153.925027009534 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1111 -154.32387182 + -0.1294 -154.27856456 + -0.1617 -154.25444124 + -0.2056 -154.24412988 + -0.2561 -154.23961125 + -0.3082 -154.23641344 + -0.3591 -154.23273664 + =========== =================== + +* Number of unique beta determinants 32807 +* Number of unique alpha determinants 32807 + +.. >>>>> [ RES MEM : 5.452221 GB ] [ VIRT MEM : 10.724159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.780473 s ] [ CPU TIME: 16477.313779 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 192326 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3521049320697784 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1286106748 0.000000 0.414E-02 + 2 -154.1427558468 0.000001 0.132E-02 + 3 -154.1436361580 0.000000 0.278E-03 + 4 -154.1448005957 0.000002 0.638E-03 + 5 -154.1464701017 0.000001 0.159E-03 + 6 -154.1468561381 0.000001 0.231E-04 + 7 -154.1469164130 0.000001 0.264E-05 + 8 -154.1469225563 0.000000 0.260E-06 + 9 -154.1469231381 0.000000 0.333E-07 + 10 -154.1469232122 0.000000 0.453E-08 + 11 -154.1469232225 0.000000 0.531E-09 + 12 -154.1469232237 0.000000 0.604E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.693546 GB ] [ VIRT MEM : 10.986355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.456187 s ] [ CPU TIME: 17366.785180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.581909 GB ] [ VIRT MEM : 10.856464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.484009 s ] [ CPU TIME: 17368.784201 s ] <<<<< .. + +* Energy of state 1 -154.1469232237178 +* S^2 of state 1 0.5683143062702498E-10 +* Saved determinants 192326 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.499245 GB ] [ VIRT MEM : 10.770035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.743066 s ] [ CPU TIME: 17429.365959 s ] <<<<< .. + +* Number of generators 190196 + +.. >>>>> [ RES MEM : 5.499245 GB ] [ VIRT MEM : 10.770035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.743819 s ] [ CPU TIME: 17429.418382 s ] <<<<< .. + +* Number of selectors 190196 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* PT2 Energy denominator -154.1469232237178 + +.. >>>>> [ RES MEM : 5.510971 GB ] [ VIRT MEM : 10.784645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.839420 s ] [ CPU TIME: 17436.189946 s ] <<<<< .. + +* Number of generators 190196 + +.. >>>>> [ RES MEM : 5.510971 GB ] [ VIRT MEM : 10.784645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.840158 s ] [ CPU TIME: 17436.242688 s ] <<<<< .. + +* Number of selectors 190196 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 +* Number of tasks 219888 +* Number of fragmented tasks 7460 +* Number of threads for PT2 72 +* Memory (Gb) 2.092442173212766 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2388112214 0.697E-03 0.4404477968 0.0203183585 25.4552 + 4 -154.2390993837 0.556E-03 0.4422239619 0.0203586695 27.7889 + 5 -154.2389476373 0.472E-03 0.4405360689 0.0203682443 29.2656 + 6 -154.2391441734 0.441E-03 0.4415012860 0.0204134319 37.1968 + 7 -154.2394864129 0.514E-03 0.4429165357 0.0204960112 39.1810 + 8 -154.2395457969 0.419E-03 0.4426533747 0.0205293926 41.0170 + 9 -154.2396195703 0.411E-03 0.4427484677 0.0205540765 45.0059 + 14 -154.2396429061 0.373E-03 0.4429918098 0.0205512765 50.1040 + 17 -154.2397303477 0.304E-03 0.4432109366 0.0205773810 54.5070 + 19 -154.2396777201 0.287E-03 0.4428568129 0.0205674359 56.7926 + 20 -154.2396716802 0.272E-03 0.4426935507 0.0205725900 60.5319 + 24 -154.2396688785 0.242E-03 0.4426511860 0.0205726931 63.9209 + 27 -154.2395731868 0.237E-03 0.4422415252 0.0205518436 68.0429 + 28 -154.2395786733 0.228E-03 0.4422334594 0.0205550571 70.4849 + 30 -154.2397582827 0.249E-03 0.4431482123 0.0205914657 77.2169 + 32 -154.2398342480 0.252E-03 0.4432875848 0.0206174809 78.5889 + 35 -154.2398440901 0.221E-03 0.4436959244 0.0206051067 83.6889 + 42 -154.2398383974 0.189E-03 0.4436758151 0.0206027461 89.5230 + 43 -154.2398265310 0.185E-03 0.4436700060 0.0205978168 91.4689 + 47 -154.2398203098 0.158E-03 0.4434725241 0.0206036108 92.5786 + 48 -154.2398496231 0.152E-03 0.4437366335 0.0206050032 96.1104 + 50 -154.2398162498 0.153E-03 0.4435215280 0.0206003406 98.4863 + 51 -154.2398697538 0.160E-03 0.4437449368 0.0206134329 100.8451 + 55 -154.2397234134 0.167E-03 0.4430482578 0.0205812001 103.4956 + 58 -154.2396693913 0.159E-03 0.4427759029 0.0205706434 106.3190 +========== ================= =========== =============== =============== ================= + n_d = 192326 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.437645 GB ] [ VIRT MEM : 11.453140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.908552 s ] [ CPU TIME: 25065.337889 s ] <<<<< .. + +* Number of generators 190196 + +.. >>>>> [ RES MEM : 6.437645 GB ] [ VIRT MEM : 11.453140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.909301 s ] [ CPU TIME: 25065.391612 s ] <<<<< .. + +* Number of selectors 190196 +* Number of comb teeth 100 +* pt2_n_tasks_max 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8544125040228031 + +Summary at N_det = 192326 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14692322 +# PT2 -0.09279598 0.00014841 +# rPT2 -0.09092465 0.00014542 +# +# E+PT2 -154.23971921 0.00014841 +# E+rPT2 -154.23784787 0.00014542 +# ============ ============================= + + N_det = 192326 + N_states = 1 + N_sop = 26097 + + * State 1 + < S^2 > = 5.683143062702498E-011 + E = -154.146923223718 + Variance = 0.443037915500144 + PT norm = 0.143461225569882 + PT2 = -9.279598245031723E-002 + rPT2 = -9.092465100230186E-002 + E+PT2 = -154.239719206168 +/- 1.484111243475872E-004 + E+rPT2 = -154.237847874720 +/- 1.454182533536770E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.612754668991 + Vee = 148.661761397885 + Vecp = 0.000000000000000E+000 + T = 153.935723886651 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1012 -154.30946790 + -0.1111 -154.31605700 + -0.1294 -154.29048302 + -0.1617 -154.26591010 + -0.2056 -154.25294962 + -0.2561 -154.24662786 + -0.3082 -154.24245264 + =========== =================== + +* Number of unique beta determinants 60420 +* Number of unique alpha determinants 60420 + +.. >>>>> [ RES MEM : 6.531384 GB ] [ VIRT MEM : 11.543816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 364.694609 s ] [ CPU TIME: 25264.779443 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 384720 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6888315863907337 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1469232967 0.000000 0.324E-02 + 2 -154.1582296283 0.000001 0.404E-03 + 3 -154.1586477917 0.000001 0.887E-04 + 4 -154.1588445015 0.000001 0.705E-04 + 5 -154.1591575573 0.000001 0.659E-04 + 6 -154.1593238276 0.000001 0.113E-04 + 7 -154.1593500829 0.000000 0.142E-05 + 8 -154.1593532439 0.000000 0.158E-06 + 9 -154.1593536221 0.000000 0.199E-07 + 10 -154.1593536701 0.000000 0.267E-08 + 11 -154.1593536769 0.000000 0.332E-09 + 12 -154.1593536777 -0.000000 0.454E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.710613 GB ] [ VIRT MEM : 11.758808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.204194 s ] [ CPU TIME: 27483.180255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.315052 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.256009 s ] [ CPU TIME: 27486.854473 s ] <<<<< .. + +* Energy of state 1 -154.1593536777229 +* S^2 of state 1 -0.4704279587977092E-10 +* Saved determinants 384720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.316841 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.664673 s ] [ CPU TIME: 27579.900350 s ] <<<<< .. + +* Number of generators 379842 + +.. >>>>> [ RES MEM : 6.316841 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.665843 s ] [ CPU TIME: 27579.983341 s ] <<<<< .. + +* Number of selectors 379842 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* PT2 Energy denominator -154.1593536777229 + +.. >>>>> [ RES MEM : 6.368847 GB ] [ VIRT MEM : 11.379215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.867972 s ] [ CPU TIME: 27594.298796 s ] <<<<< .. + +* Number of generators 379842 + +.. >>>>> [ RES MEM : 6.368847 GB ] [ VIRT MEM : 11.379215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 402.869093 s ] [ CPU TIME: 27594.378829 s ] <<<<< .. + +* Number of selectors 379842 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 +* Number of tasks 435294 +* Number of fragmented tasks 8172 +* Number of threads for PT2 72 +* Memory (Gb) 4.176738453432917 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2416583490 0.447E-03 0.4058750828 0.0175699819 44.3269 + 4 -154.2421375895 0.493E-03 0.4075952689 0.0177094494 48.3032 + 5 -154.2423657389 0.479E-03 0.4090983504 0.0177440665 53.3228 + 7 -154.2421753768 0.465E-03 0.4077586923 0.0177299132 62.3592 + 8 -154.2420945919 0.425E-03 0.4076405758 0.0177000166 65.2268 + 11 -154.2415626207 0.440E-03 0.4036886868 0.0176408624 71.2948 + 13 -154.2412395489 0.397E-03 0.4021038781 0.0175711579 74.0830 + 14 -154.2412063508 0.369E-03 0.4020507609 0.0175611934 78.2938 + 17 -154.2412066708 0.307E-03 0.4017623507 0.0175705984 81.1847 + 18 -154.2412120378 0.304E-03 0.4017158164 0.0175714796 83.1619 + 19 -154.2413843705 0.336E-03 0.4026611939 0.0176029027 93.3002 + 20 -154.2413029779 0.329E-03 0.4020255265 0.0175946787 95.6229 + 25 -154.2414657339 0.296E-03 0.4030289543 0.0176185692 101.0308 + 27 -154.2414183783 0.295E-03 0.4029627672 0.0176011115 102.6370 + 28 -154.2415730216 0.324E-03 0.4037362110 0.0176321506 106.0648 + 29 -154.2414651587 0.331E-03 0.4032984309 0.0176063252 111.1179 + 31 -154.2414592064 0.310E-03 0.4035220717 0.0175955305 119.3442 + 34 -154.2417972066 0.360E-03 0.4056016577 0.0176513549 121.6534 + 37 -154.2417985326 0.323E-03 0.4055107350 0.0176571361 126.8920 + 41 -154.2417859367 0.311E-03 0.4056325784 0.0176477603 128.5139 + 42 -154.2416675984 0.305E-03 0.4050746101 0.0176218412 134.7798 + 43 -154.2417393728 0.306E-03 0.4054508890 0.0176361879 140.5768 + 47 -154.2417888070 0.273E-03 0.4059119676 0.0176384937 145.1769 + 48 -154.2418099335 0.268E-03 0.4059770474 0.0176437468 148.4598 + 51 -154.2418412411 0.255E-03 0.4062413038 0.0176479434 150.5978 + 54 -154.2418991565 0.250E-03 0.4065770449 0.0176587880 152.1659 + 56 -154.2419118092 0.231E-03 0.4066355857 0.0176606802 154.2468 + 58 -154.2419258535 0.226E-03 0.4068110192 0.0176598667 155.2877 + 60 -154.2419492113 0.227E-03 0.4069560109 0.0176632600 157.7110 + 61 -154.2419209899 0.225E-03 0.4068215133 0.0176576692 160.4548 + 62 -154.2419933574 0.228E-03 0.4071740488 0.0176734543 162.2588 + 67 -154.2419991859 0.212E-03 0.4072912228 0.0176718613 166.6088 + 73 -154.2421107363 0.204E-03 0.4078843928 0.0176938520 169.8623 + 74 -154.2421320480 0.202E-03 0.4080243389 0.0176967515 172.7498 + 75 -154.2421548248 0.201E-03 0.4081255118 0.0177018664 174.3389 + 77 -154.2421643132 0.195E-03 0.4081827302 0.0177036774 179.9523 + 79 -154.2421732167 0.191E-03 0.4082386605 0.0177055657 187.1398 + 86 -154.2422890332 0.183E-03 0.4088221104 0.0177300429 189.2849 + 91 -154.2422928078 0.178E-03 0.4088248046 0.0177312421 192.8934 + 92 -154.2422924522 0.176E-03 0.4088469649 0.0177306498 194.2308 + 96 -154.2422675573 0.167E-03 0.4088319142 0.0177207651 196.4250 + 97 -154.2422766324 0.165E-03 0.4088877380 0.0177219753 199.0949 + 98 -154.2422348259 0.163E-03 0.4086230960 0.0177155950 200.5114 + 107 -154.2421896480 0.150E-03 0.4084675709 0.0177049741 212.6113 + 116 -154.2421377174 0.135E-03 0.4082203315 0.0176933615 219.6118 + 124 -154.2422030086 0.138E-03 0.4086677822 0.0177028614 222.4386 + 128 -154.2422183766 0.130E-03 0.4087599681 0.0177060196 223.8777 + 131 -154.2422029124 0.127E-03 0.4086982970 0.0177024838 227.2129 +========== ================= =========== =============== =============== ================= + n_d = 384720 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.201157 GB ] [ VIRT MEM : 11.828831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.437434 s ] [ CPU TIME: 43896.923712 s ] <<<<< .. + +* Number of generators 379842 + +.. >>>>> [ RES MEM : 7.201157 GB ] [ VIRT MEM : 11.828831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.438572 s ] [ CPU TIME: 43897.005888 s ] <<<<< .. + +* Number of selectors 379842 +* Number of comb teeth 100 +* pt2_n_tasks_max 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8702556318649767 + +Summary at N_det = 384720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15935368 +# PT2 -0.08284923 0.00012735 +# rPT2 -0.08140811 0.00012514 +# +# E+PT2 -154.24220291 0.00012735 +# E+rPT2 -154.24076179 0.00012514 +# ============ ============================= + + N_det = 384720 + N_states = 1 + N_sop = 41901 + + * State 1 + < S^2 > = -4.704279587977092E-011 + E = -154.159353677723 + Variance = 0.408698296969409 + PT norm = 0.133050681393980 + PT2 = -8.284923468343053E-002 + rPT2 = -8.140810895194064E-002 + E+PT2 = -154.242202912406 +/- 1.273514726219950E-004 + E+rPT2 = -154.240761786675 +/- 1.251362501779983E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.613952676696 + Vee = 148.637515811360 + Vecp = 0.000000000000000E+000 + T = 153.948737026876 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0909 -154.26568849 + -0.1012 -154.28706893 + -0.1111 -154.29895064 + -0.1294 -154.28866796 + -0.1617 -154.27026976 + -0.2056 -154.25787649 + -0.2561 -154.25112228 + =========== =================== + +* Number of unique beta determinants 107977 +* Number of unique alpha determinants 107977 + +.. >>>>> [ RES MEM : 7.384064 GB ] [ VIRT MEM : 12.001137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 638.514332 s ] [ CPU TIME: 44396.465610 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 769448 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.339549906551838 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1593536812 0.000000 0.204E-02 + 2 -154.1666565744 0.000001 0.207E-03 + 3 -154.1668720251 0.000000 0.356E-04 + 4 -154.1669293752 0.000000 0.571E-05 + 5 -154.1669468439 0.000000 0.254E-05 + 6 -154.1669618280 0.000000 0.299E-05 + 7 -154.1669704603 0.000000 0.846E-06 + 8 -154.1669721396 0.000000 0.179E-06 + 9 -154.1669724848 0.000000 0.309E-07 + 10 -154.1669725622 0.000000 0.484E-08 + 11 -154.1669725727 0.000000 0.558E-09 + 12 -154.1669725740 0.000000 0.735E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.143612 GB ] [ VIRT MEM : 12.832165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.541386 s ] [ CPU TIME: 50064.757404 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.352528 GB ] [ VIRT MEM : 11.971313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 724.627489 s ] [ CPU TIME: 50069.107494 s ] <<<<< .. + +* Energy of state 1 -154.1669725740263 +* S^2 of state 1 0.1206441176403163E-09 +* Saved determinants 769448 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.327797 GB ] [ VIRT MEM : 11.943272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733.156498 s ] [ CPU TIME: 50210.078691 s ] <<<<< .. + +* Number of generators 758389 + +.. >>>>> [ RES MEM : 7.327797 GB ] [ VIRT MEM : 11.943272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733.158544 s ] [ CPU TIME: 50210.226100 s ] <<<<< .. + +* Number of selectors 758389 +* Number of comb teeth 100 +* pt2_n_tasks_max 76 +* PT2 Energy denominator -154.1669725740263 + +.. >>>>> [ RES MEM : 7.429989 GB ] [ VIRT MEM : 12.045895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733.552868 s ] [ CPU TIME: 50238.545565 s ] <<<<< .. + +* Number of generators 758389 + +.. >>>>> [ RES MEM : 7.429989 GB ] [ VIRT MEM : 12.045895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 733.554838 s ] [ CPU TIME: 50238.688326 s ] <<<<< .. + +* Number of selectors 758389 +* Number of comb teeth 100 +* pt2_n_tasks_max 76 +* Number of tasks 849962 +* Number of fragmented tasks 8623 +* Number of threads for PT2 72 +* Memory (Gb) 8.344736188761891 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2433246166 0.253E-02 0.3845788921 0.0159188591 76.2799 + 4 -154.2427073969 0.174E-02 0.3816186259 0.0157783296 84.1859 + 5 -154.2422875139 0.137E-02 0.3814765687 0.0156290563 92.5559 + 6 -154.2435189541 0.162E-02 0.3867230969 0.0159101431 103.1999 + 7 -154.2435257715 0.138E-02 0.3878219952 0.0158770801 106.5132 + 8 -154.2433209339 0.124E-02 0.3857465986 0.0158794269 117.3812 + 9 -154.2433137693 0.109E-02 0.3854715328 0.0158837402 123.0609 + 11 -154.2431973257 0.864E-03 0.3848446595 0.0158574138 127.2339 + 12 -154.2434400549 0.823E-03 0.3862734646 0.0158974756 131.4380 + 14 -154.2434539987 0.717E-03 0.3867362199 0.0158844293 148.4469 + 19 -154.2437448114 0.560E-03 0.3879793069 0.0159484541 158.4964 + 20 -154.2436300246 0.543E-03 0.3874713661 0.0159241950 162.8390 + 25 -154.2432697623 0.455E-03 0.3854837128 0.0158586313 170.4930 + 27 -154.2435839429 0.442E-03 0.3872498330 0.0159135170 175.4969 + 28 -154.2435473369 0.427E-03 0.3870474824 0.0159067597 189.9105 + 30 -154.2435396523 0.432E-03 0.3871375409 0.0159001459 198.7044 + 32 -154.2434398548 0.397E-03 0.3867395688 0.0158749882 202.7920 + 34 -154.2434780697 0.379E-03 0.3868415449 0.0158857310 203.8719 + 35 -154.2434771251 0.368E-03 0.3868073763 0.0158858938 207.9826 + 38 -154.2434987194 0.340E-03 0.3869461894 0.0158880701 211.1909 + 41 -154.2434435643 0.344E-03 0.3867189690 0.0158748167 221.5485 + 42 -154.2434037070 0.338E-03 0.3865106560 0.0158673186 232.1969 + 43 -154.2434365975 0.332E-03 0.3865509010 0.0158790925 241.7909 + 48 -154.2433924654 0.312E-03 0.3864033969 0.0158665216 250.2430 + 50 -154.2432321161 0.310E-03 0.3855086166 0.0158371134 251.4725 + 55 -154.2431273343 0.290E-03 0.3849911171 0.0158165602 254.8489 + 58 -154.2430072089 0.285E-03 0.3844425887 0.0157897726 261.2520 + 60 -154.2429614833 0.279E-03 0.3841630901 0.0157825179 267.9179 + 67 -154.2431469596 0.266E-03 0.3851929610 0.0158172716 275.8429 + 71 -154.2431786221 0.253E-03 0.3852958099 0.0158264165 283.0749 + 74 -154.2431534824 0.244E-03 0.3851594158 0.0158220141 287.9869 + 77 -154.2430755047 0.242E-03 0.3848041018 0.0158053921 307.6411 + 79 -154.2430636178 0.237E-03 0.3847133968 0.0158041746 309.5460 + 82 -154.2430098016 0.232E-03 0.3844895695 0.0157918559 330.2059 + 93 -154.2430651232 0.202E-03 0.3848720955 0.0158012444 333.1549 + 103 -154.2430125499 0.191E-03 0.3845374763 0.0157923292 349.3190 + 115 -154.2430016711 0.175E-03 0.3845067773 0.0157895201 364.6449 + 126 -154.2431262467 0.161E-03 0.3851177543 0.0158160414 386.3653 + 137 -154.2431005069 0.153E-03 0.3850037590 0.0158101675 391.5709 + 148 -154.2431519806 0.144E-03 0.3853042009 0.0158180636 394.3590 + 149 -154.2431621090 0.143E-03 0.3853535771 0.0158202094 398.1751 + 152 -154.2431437095 0.141E-03 0.3852661048 0.0158162929 401.1083 + 156 -154.2431297394 0.138E-03 0.3851426346 0.0158154301 403.2892 + 157 -154.2431078604 0.139E-03 0.3850071943 0.0158118961 405.2049 + 158 -154.2431356983 0.135E-03 0.3851703735 0.0158167387 412.5135 + 163 -154.2431734827 0.134E-03 0.3853375853 0.0158250332 424.5200 + 172 -154.2431807987 0.130E-03 0.3853296888 0.0158277880 444.9098 + 177 -154.2431681959 0.129E-03 0.3851698715 0.0158284779 450.2560 +========== ================= =========== =============== =============== ================= + n_d = 769448 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.861256 GB ] [ VIRT MEM : 11.798031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1186.484802 s ] [ CPU TIME: 82492.855795 s ] <<<<< .. + +* Number of generators 758389 + +.. >>>>> [ RES MEM : 7.861256 GB ] [ VIRT MEM : 11.798031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1186.486822 s ] [ CPU TIME: 82493.002036 s ] <<<<< .. + +* Number of selectors 758389 +* Number of comb teeth 100 +* pt2_n_tasks_max 76 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8806167937567158 + +Summary at N_det = 769448 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16697257 +# PT2 -0.07624725 0.00012189 +# rPT2 -0.07505853 0.00011999 +# +# E+PT2 -154.24321982 0.00012189 +# E+rPT2 -154.24203111 0.00011999 +# ============ ============================= + + N_det = 769448 + N_states = 1 + N_sop = 64914 + + * State 1 + < S^2 > = 1.206441176403163E-010 + E = -154.166972574026 + Variance = 0.385479824604174 + PT norm = 0.125845745040640 + PT2 = -7.624724641233530E-002 + rPT2 = -7.505853304969437E-002 + E+PT2 = -154.243219820439 +/- 1.218888403097522E-004 + E+rPT2 = -154.242031107076 +/- 1.199885632499164E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.613390114360 + Vee = 148.617944108444 + Vecp = 0.000000000000000E+000 + T = 153.960127271152 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0814 -154.25703578 + -0.0909 -154.26223214 + -0.1012 -154.27792717 + -0.1111 -154.28915922 + -0.1294 -154.28491923 + -0.1617 -154.27137006 + -0.2056 -154.26038512 + =========== =================== + +* Number of unique beta determinants 195653 +* Number of unique alpha determinants 195653 + +.. >>>>> [ RES MEM : 7.704121 GB ] [ VIRT MEM : 11.951763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1206.132534 s ] [ CPU TIME: 83874.367933 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1538898 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.619005583226681 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1669726074 0.000000 0.160E-02 + 2 -154.1728767412 0.000001 0.185E-03 + 3 -154.1730550219 0.000000 0.253E-04 + 4 -154.1731009750 0.000000 0.318E-05 + 5 -154.1731102138 0.000001 0.610E-06 + 6 -154.1731118100 0.000000 0.274E-06 + 7 -154.1731132326 0.000000 0.243E-06 + 8 -154.1731140648 0.000000 0.592E-07 + 9 -154.1731142175 0.000000 0.993E-08 + 10 -154.1731142428 0.000000 0.163E-08 + 11 -154.1731142467 0.000000 0.271E-09 + 12 -154.1731142474 0.000000 0.483E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.313137 GB ] [ VIRT MEM : 12.679531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1435.807454 s ] [ CPU TIME: 99390.784405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.731071 GB ] [ VIRT MEM : 10.959305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1435.985754 s ] [ CPU TIME: 99398.090276 s ] <<<<< .. + +* Energy of state 1 -154.1731142473779 +* S^2 of state 1 0.8120238600311262E-10 +* Saved determinants 1538898 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.741711 GB ] [ VIRT MEM : 10.983231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1452.951573 s ] [ CPU TIME: 99651.153769 s ] <<<<< .. + +* Number of generators 1512277 + +.. >>>>> [ RES MEM : 6.741711 GB ] [ VIRT MEM : 10.983231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1452.955196 s ] [ CPU TIME: 99651.414451 s ] <<<<< .. + +* Number of selectors 1512277 +* Number of comb teeth 100 +* pt2_n_tasks_max 152 +* PT2 Energy denominator -154.1731142473779 + +.. >>>>> [ RES MEM : 6.890297 GB ] [ VIRT MEM : 11.131992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1453.820449 s ] [ CPU TIME: 99712.313300 s ] <<<<< .. + +* Number of generators 1512277 + +.. >>>>> [ RES MEM : 6.890297 GB ] [ VIRT MEM : 11.131992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1453.824018 s ] [ CPU TIME: 99712.570244 s ] <<<<< .. + +* Number of selectors 1512277 +* Number of comb teeth 100 +* pt2_n_tasks_max 152 +* Number of tasks 1676754 +* Number of fragmented tasks 9047 +* Number of threads for PT2 72 +* Memory (Gb) 16.68058001171797 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2458454902 0.104E-02 0.3775833097 0.0146580199 141.2251 + 4 -154.2448204763 0.153E-02 0.3719721633 0.0144666114 195.9650 + 5 -154.2453879726 0.132E-02 0.3743631178 0.0145970582 215.0762 + 6 -154.2453309706 0.106E-02 0.3739857947 0.0145866605 216.7629 + 7 -154.2445608396 0.125E-02 0.3692736531 0.0144643470 257.0766 + 9 -154.2449208568 0.978E-03 0.3706779419 0.0145514107 262.6042 + 14 -154.2449880479 0.658E-03 0.3710473464 0.0145660461 272.6564 + 15 -154.2449922931 0.618E-03 0.3709327483 0.0145715176 293.8152 + 18 -154.2450704467 0.555E-03 0.3712997200 0.0145897795 297.0230 + 20 -154.2449923584 0.505E-03 0.3708658947 0.0145770617 317.5970 + 24 -154.2448155896 0.461E-03 0.3695506299 0.0145551822 361.2280 + 27 -154.2447578977 0.426E-03 0.3693129585 0.0145424050 368.4999 + 29 -154.2447221805 0.411E-03 0.3690466206 0.0145374549 421.0867 + 32 -154.2444703661 0.400E-03 0.3677365066 0.0144891262 424.7951 + 42 -154.2443164916 0.365E-03 0.3672053856 0.0144484871 449.8532 + 43 -154.2442496908 0.363E-03 0.3668508185 0.0144363706 466.7490 + 47 -154.2441781746 0.347E-03 0.3667146425 0.0144135460 485.5430 + 50 -154.2442516833 0.345E-03 0.3671026413 0.0144274115 509.8850 + 54 -154.2442108649 0.322E-03 0.3667508728 0.0144256636 529.1369 + 63 -154.2441449687 0.299E-03 0.3665517728 0.0144054010 540.2599 + 68 -154.2439719115 0.286E-03 0.3656037153 0.0143733339 545.1104 + 74 -154.2440099371 0.267E-03 0.3657089446 0.0143852590 550.4434 + 80 -154.2440784617 0.264E-03 0.3659506989 0.0144023809 560.9860 + 81 -154.2441228226 0.258E-03 0.3661219430 0.0144137449 567.5860 + 82 -154.2441188129 0.254E-03 0.3661851228 0.0144101104 593.5520 + 85 -154.2441333929 0.246E-03 0.3663271996 0.0144102149 599.9479 + 91 -154.2441603024 0.229E-03 0.3665726718 0.0144121896 610.0955 + 100 -154.2440363232 0.214E-03 0.3658108720 0.0143924198 614.8467 + 104 -154.2440557195 0.202E-03 0.3658918075 0.0143970992 616.7712 + 105 -154.2440536348 0.200E-03 0.3658750140 0.0143968901 621.9567 + 107 -154.2440180720 0.198E-03 0.3656374777 0.0143916196 628.9760 + 109 -154.2439993183 0.195E-03 0.3655224402 0.0143887200 634.1757 + 114 -154.2439817871 0.188E-03 0.3654902910 0.0143840771 639.2351 + 115 -154.2439616385 0.188E-03 0.3654009409 0.0143797249 646.1124 + 116 -154.2439392589 0.187E-03 0.3652772656 0.0143752863 659.7100 + 124 -154.2438979935 0.172E-03 0.3651284036 0.0143654899 661.1130 + 125 -154.2439064501 0.171E-03 0.3651685101 0.0143671649 674.6690 + 128 -154.2438942103 0.167E-03 0.3650857798 0.0143647899 676.9820 + 129 -154.2438967479 0.165E-03 0.3651014481 0.0143653278 681.5350 + 131 -154.2438714854 0.164E-03 0.3649806140 0.0143601079 693.6060 + 139 -154.2438563529 0.156E-03 0.3649710042 0.0143543519 708.6269 + 144 -154.2438518613 0.156E-03 0.3649816277 0.0143525902 715.4019 + 149 -154.2438264200 0.150E-03 0.3648487106 0.0143477921 724.2359 + 152 -154.2437928805 0.150E-03 0.3647044770 0.0143402507 741.6913 + 156 -154.2437659137 0.149E-03 0.3646108106 0.0143338132 748.6529 + 157 -154.2437748186 0.148E-03 0.3646430300 0.0143361156 756.2514 + 160 -154.2437655635 0.146E-03 0.3645930570 0.0143343876 758.6249 + 163 -154.2437492457 0.145E-03 0.3644777427 0.0143324934 760.2314 + 169 -154.2437649764 0.140E-03 0.3645486859 0.0143362164 764.4168 + 170 -154.2437810683 0.140E-03 0.3646260174 0.0143394934 773.0433 + 172 -154.2437770057 0.139E-03 0.3645932340 0.0143392730 819.2366 + 192 -154.2438569736 0.132E-03 0.3650092354 0.0143545790 820.4388 + 195 -154.2438629932 0.130E-03 0.3650519337 0.0143553442 822.9863 + 201 -154.2438773569 0.127E-03 0.3651202872 0.0143581688 849.5319 +========== ================= =========== =============== =============== ================= + n_d = 1538898 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.998234 GB ] [ VIRT MEM : 12.830204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2309.203910 s ] [ CPU TIME: 160455.625311 s ] <<<<< .. + +* Number of generators 1512277 + +.. >>>>> [ RES MEM : 8.998234 GB ] [ VIRT MEM : 12.830204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2309.207605 s ] [ CPU TIME: 160455.887478 s ] <<<<< .. + +* Number of selectors 1512277 +* Number of comb teeth 100 +* pt2_n_tasks_max 152 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8891984713608471 + +Summary at N_det = 1538898 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17311425 +# PT2 -0.07075755 0.00012445 +# rPT2 -0.06975605 0.00012269 +# +# E+PT2 -154.24387180 0.00012445 +# E+rPT2 -154.24287030 0.00012269 +# ============ ============================= + + N_det = 1538898 + N_states = 1 + N_sop = 99623 + + * State 1 + < S^2 > = 8.120238600311262E-011 + E = -154.173114247378 + Variance = 0.365083660551621 + PT norm = 0.119821540681438 + PT2 = -7.075755140551711E-002 + rPT2 = -6.975604973585343E-002 + E+PT2 = -154.243871798783 +/- 1.244540523934556E-004 + E+rPT2 = -154.242870297114 +/- 1.226925309898371E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.617964148446 + Vee = 148.604836544756 + Vecp = 0.000000000000000E+000 + T = 153.971667195575 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0751 -154.25391014 + -0.0814 -154.25557971 + -0.0909 -154.25981021 + -0.1012 -154.27225341 + -0.1111 -154.28246940 + -0.1294 -154.28123656 + -0.1617 -154.27115009 + =========== =================== + +* Number of unique beta determinants 357188 +* Number of unique alpha determinants 357188 + +.. >>>>> [ RES MEM : 7.870457 GB ] [ VIRT MEM : 12.077736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2365.714363 s ] [ CPU TIME: 164408.807128 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3077829 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.137140486389399 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1731142500 0.000000 0.102E-02 + 2 -154.1771670563 0.000000 0.733E-04 + 3 -154.1772537931 0.000000 0.110E-04 + 4 -154.1772703629 0.000000 0.836E-06 + 5 -154.1772726692 0.000000 0.180E-06 + 6 -154.1772730738 0.000000 0.348E-07 + 7 -154.1772731915 0.000000 0.178E-07 + 8 -154.1772732793 0.000000 0.133E-07 + 9 -154.1772733187 0.000000 0.348E-08 + 10 -154.1772733269 0.000000 0.668E-09 + 11 -154.1772733286 0.000000 0.130E-09 + 12 -154.1772733290 0.000000 0.263E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.976742 GB ] [ VIRT MEM : 15.452576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3034.849260 s ] [ CPU TIME: 209870.664821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.812313 GB ] [ VIRT MEM : 12.012623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3035.228006 s ] [ CPU TIME: 209877.707911 s ] <<<<< .. + +* Energy of state 1 -154.1772733289616 +* S^2 of state 1 0.3024493579897283E-10 +* Saved determinants 3077829 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.601536 GB ] [ VIRT MEM : 11.807220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3068.702409 s ] [ CPU TIME: 210324.316691 s ] <<<<< .. + +* Number of generators 3016797 + +.. >>>>> [ RES MEM : 7.601536 GB ] [ VIRT MEM : 11.807220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3068.709553 s ] [ CPU TIME: 210324.823198 s ] <<<<< .. + +* Number of selectors 3016797 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 +* PT2 Energy denominator -154.1772733289616 + +.. >>>>> [ RES MEM : 7.974087 GB ] [ VIRT MEM : 12.182724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3070.869909 s ] [ CPU TIME: 210452.706997 s ] <<<<< .. + +* Number of generators 3016797 + +.. >>>>> [ RES MEM : 7.974087 GB ] [ VIRT MEM : 12.182724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3070.876960 s ] [ CPU TIME: 210453.206928 s ] <<<<< .. + +* Number of selectors 3016797 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 +* Number of tasks 3297751 +* Number of fragmented tasks 9259 +* Number of threads for PT2 72 +* Memory (Gb) 27.65958093922585 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2435865621 0.151E-02 0.3455956462 0.0132953086 250.1283 + 4 -154.2426593420 0.153E-02 0.3410224446 0.0131074458 317.5497 + 5 -154.2426816158 0.120E-02 0.3409732168 0.0131238111 333.0240 + 6 -154.2427580071 0.965E-03 0.3417306964 0.0131256039 364.7842 + 7 -154.2429616698 0.754E-03 0.3433691032 0.0131445850 414.7677 + 8 -154.2434464342 0.759E-03 0.3460660550 0.0132344043 495.8916 + 9 -154.2438363676 0.772E-03 0.3481160666 0.0133111135 515.5106 + 12 -154.2440266156 0.610E-03 0.3489042729 0.0133523909 526.8793 + 14 -154.2438763608 0.534E-03 0.3480338468 0.0133306584 560.6837 + 15 -154.2438131681 0.486E-03 0.3477679830 0.0133147839 578.0838 + 18 -154.2439795424 0.434E-03 0.3486617717 0.0133459595 596.8016 + 19 -154.2438012495 0.429E-03 0.3474404141 0.0133235754 625.1888 + 20 -154.2438707547 0.413E-03 0.3474589052 0.0133514437 692.3253 + 22 -154.2437524438 0.384E-03 0.3471178570 0.0133188032 729.0597 + 27 -154.2438635757 0.384E-03 0.3478415664 0.0133359676 752.0506 + 28 -154.2438384081 0.371E-03 0.3477162569 0.0133303573 791.0602 + 29 -154.2438531277 0.358E-03 0.3479244734 0.0133284146 814.8846 + 32 -154.2440734168 0.359E-03 0.3491538093 0.0133687196 838.4056 + 34 -154.2440973628 0.330E-03 0.3492914839 0.0133731190 871.4045 + 37 -154.2443664338 0.348E-03 0.3503966779 0.0134355228 880.8076 + 40 -154.2443373708 0.342E-03 0.3501247063 0.0134338507 882.9566 + 41 -154.2442552007 0.344E-03 0.3498038338 0.0134139957 888.8476 + 42 -154.2442723607 0.336E-03 0.3499201198 0.0134160012 938.3192 + 43 -154.2444002164 0.352E-03 0.3505585098 0.0134413548 952.7742 + 45 -154.2444191091 0.330E-03 0.3507441883 0.0134419386 966.0156 + 46 -154.2444595205 0.325E-03 0.3509974979 0.0134485800 968.9922 + 47 -154.2444537641 0.318E-03 0.3508373092 0.0134520193 1034.3006 + 58 -154.2443793179 0.279E-03 0.3506094345 0.0134331425 1071.3166 + 63 -154.2444288740 0.281E-03 0.3507927641 0.0134469702 1119.3198 + 71 -154.2443551101 0.266E-03 0.3502824749 0.0134366215 1133.8486 + 75 -154.2444072187 0.253E-03 0.3504172063 0.0134513816 1139.9766 + 78 -154.2444215978 0.244E-03 0.3504809930 0.0134541917 1208.8606 + 81 -154.2445044305 0.234E-03 0.3509561867 0.0134697280 1262.6677 + 101 -154.2443857359 0.204E-03 0.3501984772 0.0134522909 1271.2123 + 109 -154.2443314899 0.194E-03 0.3499252406 0.0134413096 1282.9980 + 111 -154.2443316410 0.190E-03 0.3499463108 0.0134407812 1287.4697 + 113 -154.2442685602 0.190E-03 0.3495911275 0.0134299958 1301.6286 + 115 -154.2442289407 0.189E-03 0.3494047439 0.0134213083 1306.6777 + 120 -154.2441921420 0.185E-03 0.3491828850 0.0134145470 1321.7819 + 122 -154.2442089439 0.184E-03 0.3492904953 0.0134170441 1327.2864 + 123 -154.2442451276 0.186E-03 0.3494757883 0.0134240399 1346.9267 + 124 -154.2442194392 0.186E-03 0.3493311934 0.0134191050 1360.6177 + 129 -154.2442781102 0.181E-03 0.3495945406 0.0134319783 1367.1999 + 131 -154.2442516210 0.179E-03 0.3494476829 0.0134269628 1378.9348 + 134 -154.2442139594 0.176E-03 0.3492742601 0.0134182854 1380.9818 + 136 -154.2442273644 0.175E-03 0.3493061909 0.0134220787 1392.7866 + 137 -154.2442148945 0.174E-03 0.3492194576 0.0134204322 1395.7525 + 139 -154.2442021923 0.172E-03 0.3491925504 0.0134166547 1430.1007 + 146 -154.2442412432 0.167E-03 0.3493519087 0.0134257647 1434.3496 + 151 -154.2442248206 0.161E-03 0.3492196135 0.0134247713 1469.8936 + 155 -154.2442469587 0.157E-03 0.3493862926 0.0134276745 1480.2877 + 159 -154.2442543016 0.155E-03 0.3494705646 0.0134278844 1482.4968 + 160 -154.2442581243 0.154E-03 0.3495006180 0.0134281948 1484.6607 + 161 -154.2442677113 0.153E-03 0.3495618111 0.0134298106 1496.0510 + 163 -154.2442737385 0.152E-03 0.3496279680 0.0134298903 1527.9549 + 171 -154.2443045345 0.146E-03 0.3497371014 0.0134375342 1539.3916 + 176 -154.2442905838 0.144E-03 0.3496616963 0.0134347631 1552.0777 + 177 -154.2442993123 0.143E-03 0.3496963630 0.0134368116 1559.1100 + 182 -154.2443162746 0.141E-03 0.3497831538 0.0134404267 1584.9688 + 190 -154.2443286798 0.141E-03 0.3498673405 0.0134421162 1591.6466 + 195 -154.2442811372 0.139E-03 0.3495887265 0.0134336073 1610.7536 + 197 -154.2443152742 0.140E-03 0.3497871765 0.0134396927 1619.9467 + 201 -154.2442811469 0.137E-03 0.3496140075 0.0134331505 1625.2937 + 202 -154.2443043056 0.138E-03 0.3497170495 0.0134382608 1637.1327 + 205 -154.2442953124 0.137E-03 0.3496984792 0.0134357548 1650.6196 + 216 -154.2443105722 0.130E-03 0.3498322868 0.0134370934 1658.2447 + 217 -154.2442998773 0.130E-03 0.3497575305 0.0134356489 1668.8813 + 222 -154.2442824681 0.127E-03 0.3496577938 0.0134325025 1672.7077 + 223 -154.2442841500 0.126E-03 0.3496716440 0.0134326240 1677.9518 + 226 -154.2442881381 0.125E-03 0.3496921736 0.0134334437 1683.5369 + 227 -154.2442741518 0.125E-03 0.3496234052 0.0134306160 1684.6941 + 228 -154.2442834659 0.125E-03 0.3496780473 0.0134322230 1703.4312 + 235 -154.2442907942 0.123E-03 0.3496967224 0.0134339909 1708.1666 + 237 -154.2443002491 0.122E-03 0.3497676782 0.0134352518 1711.4331 + 241 -154.2442476242 0.120E-03 0.3494774671 0.0134253371 1723.4850 +========== ================= =========== =============== =============== ================= + n_d = 3077829 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.291557 GB ] [ VIRT MEM : 13.660686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4806.138942 s ] [ CPU TIME: 333424.636910 s ] <<<<< .. + +* Number of generators 3016797 + +.. >>>>> [ RES MEM : 10.291557 GB ] [ VIRT MEM : 13.660686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4806.145997 s ] [ CPU TIME: 333425.137023 s ] <<<<< .. + +* Number of selectors 3016797 +* Number of comb teeth 100 +* pt2_n_tasks_max 302 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8951005944922278 + +Summary at N_det = 3077829 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17727333 +# PT2 -0.06697972 0.00011744 +# rPT2 -0.06609228 0.00011588 +# +# E+PT2 -154.24425305 0.00011744 +# E+rPT2 -154.24336560 0.00011588 +# ============ ============================= + + N_det = 3077829 + N_states = 1 + N_sop = 153528 + + * State 1 + < S^2 > = 3.024493579897283E-011 + E = -154.177273328962 + Variance = 0.349472320511797 + PT norm = 0.115876403065800 + PT2 = -6.697971855388953E-002 + rPT2 = -6.609227505332942E-002 + E+PT2 = -154.244253047516 +/- 1.174399314571874E-004 + E+rPT2 = -154.243365604015 +/- 1.158839185904858E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.621165817620 + Vee = 148.596010930703 + Vecp = 0.000000000000000E+000 + T = 153.979535397218 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0698 -154.25230064 + -0.0751 -154.25326637 + -0.0814 -154.25470754 + -0.0909 -154.25829528 + -0.1012 -154.26873959 + -0.1111 -154.27802780 + -0.1294 -154.27829827 + =========== =================== + +* Number of unique beta determinants 613868 +* Number of unique alpha determinants 613868 + +.. >>>>> [ RES MEM : 9.729446 GB ] [ VIRT MEM : 14.240524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4984.750739 s ] [ CPU TIME: 345812.465096 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6155682 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.977271992713213 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1772733319 0.000000 0.992E-03 + 2 -154.1813430646 0.000000 0.730E-04 + 3 -154.1814273651 0.000000 0.998E-05 + 4 -154.1814416246 0.000000 0.710E-06 + 5 -154.1814432632 0.000000 0.172E-06 + 6 -154.1814436426 0.000000 0.459E-07 + 7 -154.1814438534 0.000000 0.349E-07 + 8 -154.1814440457 0.000000 0.231E-07 + 9 -154.1814441167 0.000000 0.592E-08 + 10 -154.1814441314 0.000000 0.121E-08 + 11 -154.1814441343 0.000000 0.197E-09 + 12 -154.1814441348 0.000000 0.388E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.738621 GB ] [ VIRT MEM : 20.783222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7121.304835 s ] [ CPU TIME: 491803.824795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.226059 GB ] [ VIRT MEM : 13.719730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7122.020346 s ] [ CPU TIME: 491811.179382 s ] <<<<< .. + +* Energy of state 1 -154.1814441347814 +* S^2 of state 1 0.1027120642372495E-10 +* Saved determinants 6155682 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.274834 GB ] [ VIRT MEM : 13.802048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7190.029366 s ] [ CPU TIME: 492678.548774 s ] <<<<< .. + +* Number of generators 6031510 + +.. >>>>> [ RES MEM : 9.274834 GB ] [ VIRT MEM : 13.802048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7190.042725 s ] [ CPU TIME: 492679.495401 s ] <<<<< .. + +* Number of selectors 6031510 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1814441347814 + +.. >>>>> [ RES MEM : 10.294613 GB ] [ VIRT MEM : 14.826950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7194.252149 s ] [ CPU TIME: 492891.783889 s ] <<<<< .. + +* Number of generators 6031510 + +.. >>>>> [ RES MEM : 10.294613 GB ] [ VIRT MEM : 14.826950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7194.264843 s ] [ CPU TIME: 492891.796498 s ] <<<<< .. + +* Number of selectors 6031510 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6371895 +* Number of fragmented tasks 9400 +* Number of threads for PT2 72 +* Memory (Gb) 27.97356154657900 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2459870280 0.191E-02 0.3398537904 0.0128109966 484.7874 + 4 -154.2461549759 0.131E-02 0.3395950094 0.0128804449 545.6624 + 5 -154.2465161177 0.103E-02 0.3419290277 0.0129379293 654.1583 + 6 -154.2466504835 0.828E-03 0.3429570575 0.0129516974 690.0045 + 7 -154.2459808646 0.104E-02 0.3390603914 0.0128341804 785.3844 + 8 -154.2460388669 0.876E-03 0.3395931086 0.0128389099 844.5243 + 9 -154.2463596534 0.806E-03 0.3417721385 0.0128869449 853.1526 + 10 -154.2462615375 0.729E-03 0.3413310017 0.0128664936 871.8613 + 11 -154.2457725361 0.788E-03 0.3385779179 0.0127756291 913.4495 + 12 -154.2459063409 0.716E-03 0.3394400613 0.0127934265 978.1183 + 13 -154.2460794857 0.668E-03 0.3403868407 0.0128284056 1004.4662 + 14 -154.2458111777 0.675E-03 0.3389164172 0.0127763100 1024.7063 + 15 -154.2456227652 0.617E-03 0.3382622167 0.0127261213 1061.5822 + 18 -154.2456682367 0.592E-03 0.3388154420 0.0127258183 1154.7764 + 20 -154.2455233296 0.559E-03 0.3379142291 0.0127024943 1222.2436 + 22 -154.2457112748 0.527E-03 0.3389884245 0.0127362004 1282.9044 + 27 -154.2456183915 0.456E-03 0.3385953226 0.0127165492 1344.3824 + 28 -154.2457416136 0.456E-03 0.3393369467 0.0127368858 1410.1572 + 29 -154.2456255732 0.456E-03 0.3388782882 0.0127096637 1430.5319 + 30 -154.2455716381 0.431E-03 0.3386325005 0.0126970353 1470.4761 + 32 -154.2455863149 0.405E-03 0.3387455275 0.0127001520 1510.3533 + 33 -154.2455804439 0.393E-03 0.3387615874 0.0126978120 1523.8854 + 34 -154.2454141938 0.411E-03 0.3379016166 0.0126649726 1629.5644 + 38 -154.2456506562 0.394E-03 0.3390354717 0.0127151845 1639.4508 + 39 -154.2455657955 0.394E-03 0.3386597115 0.0126962869 1648.9544 + 40 -154.2456756438 0.399E-03 0.3392705739 0.0127165352 1722.0874 + 42 -154.2456403498 0.389E-03 0.3390511153 0.0127104431 1781.4460 + 43 -154.2457422276 0.387E-03 0.3395870905 0.0127287082 1819.4067 + 47 -154.2456904414 0.373E-03 0.3394288119 0.0127154399 1891.5856 + 50 -154.2454904829 0.359E-03 0.3382540519 0.0126810082 1905.0593 + 55 -154.2455005622 0.321E-03 0.3383977121 0.0126807066 1921.5243 + 58 -154.2454823751 0.313E-03 0.3382641572 0.0126788831 1953.1463 + 61 -154.2455568515 0.312E-03 0.3386720417 0.0126917849 1970.1045 + 63 -154.2455205846 0.308E-03 0.3385472078 0.0126822547 2037.3773 + 67 -154.2456294650 0.296E-03 0.3391256034 0.0127027033 2055.8683 + 68 -154.2456156691 0.292E-03 0.3390323869 0.0127011280 2065.6214 + 69 -154.2455926999 0.289E-03 0.3389650080 0.0126951489 2070.9634 + 71 -154.2455601490 0.293E-03 0.3387459664 0.0126899271 2078.9955 + 74 -154.2454908502 0.285E-03 0.3382646858 0.0126796625 2107.7965 + 76 -154.2453901772 0.273E-03 0.3376616139 0.0126626778 2148.1695 + 81 -154.2453932776 0.261E-03 0.3377784386 0.0126603346 2157.3740 + 83 -154.2453819185 0.255E-03 0.3376946382 0.0126592506 2180.2025 + 84 -154.2453646195 0.252E-03 0.3375824414 0.0126565904 2213.0323 + 86 -154.2453277282 0.248E-03 0.3373318570 0.0126517466 2228.7674 + 89 -154.2454003207 0.241E-03 0.3376377744 0.0126682332 2240.1555 + 92 -154.2453402467 0.234E-03 0.3374658146 0.0126511631 2243.3484 + 95 -154.2453483453 0.232E-03 0.3375670305 0.0126512811 2263.8237 + 97 -154.2453564829 0.229E-03 0.3376355977 0.0126512682 2287.1933 + 98 -154.2453464623 0.227E-03 0.3375676667 0.0126497331 2305.6734 + 100 -154.2453060316 0.224E-03 0.3373241231 0.0126427186 2308.6548 + 103 -154.2452849406 0.223E-03 0.3372078814 0.0126386907 2337.9872 + 107 -154.2452212587 0.220E-03 0.3367878459 0.0126288360 2360.4524 + 109 -154.2452215790 0.220E-03 0.3368014851 0.0126283977 2381.6894 + 111 -154.2452369038 0.218E-03 0.3367972803 0.0126341130 2405.6231 + 118 -154.2452246617 0.209E-03 0.3367622093 0.0126305101 2444.1081 + 122 -154.2451823394 0.208E-03 0.3366027285 0.0126197690 2475.0844 + 125 -154.2451410936 0.208E-03 0.3363711212 0.0126119817 2520.8626 + 126 -154.2451339652 0.206E-03 0.3363068468 0.0126113112 2526.1017 + 127 -154.2451590433 0.205E-03 0.3364447658 0.0126159860 2529.5883 + 132 -154.2451734783 0.199E-03 0.3365278922 0.0126183403 2533.6755 + 135 -154.2451377763 0.190E-03 0.3363240688 0.0126120820 2543.1713 + 136 -154.2451550895 0.189E-03 0.3363898495 0.0126160988 2571.3837 + 137 -154.2451794061 0.189E-03 0.3365585812 0.0126198766 2593.7044 + 138 -154.2451767852 0.188E-03 0.3365503530 0.0126192237 2601.3153 + 141 -154.2452545013 0.192E-03 0.3369408291 0.0126347232 2606.0261 + 142 -154.2452402191 0.191E-03 0.3368450250 0.0126324900 2607.4586 + 145 -154.2452592213 0.188E-03 0.3369815261 0.0126350017 2615.7573 + 146 -154.2452467482 0.187E-03 0.3369229212 0.0126324411 2617.8144 + 147 -154.2452505281 0.186E-03 0.3369540559 0.0126328956 2645.2024 + 150 -154.2452569971 0.181E-03 0.3370121091 0.0126331895 2648.9794 + 151 -154.2452453845 0.180E-03 0.3369461291 0.0126310846 2676.9338 + 154 -154.2452235977 0.183E-03 0.3368072576 0.0126275477 2698.5867 + 155 -154.2452246853 0.181E-03 0.3368149548 0.0126278057 2699.8190 + 157 -154.2452535289 0.183E-03 0.3369823004 0.0126327927 2728.7767 + 159 -154.2452208088 0.182E-03 0.3368059557 0.0126265442 2730.6057 + 160 -154.2452134851 0.181E-03 0.3367650163 0.0126252770 2738.7300 + 163 -154.2452140950 0.180E-03 0.3367688539 0.0126256494 2780.6143 + 168 -154.2452673360 0.176E-03 0.3370089288 0.0126369359 2799.0087 + 171 -154.2452809407 0.174E-03 0.3370649090 0.0126397374 2831.0801 + 172 -154.2452811542 0.173E-03 0.3370684220 0.0126397846 2836.1144 + 174 -154.2452548819 0.172E-03 0.3369372483 0.0126346069 2845.5466 + 175 -154.2452224945 0.168E-03 0.3367044359 0.0126307038 2875.5613 + 185 -154.2451193861 0.162E-03 0.3362184317 0.0126091411 2878.7514 + 186 -154.2451056814 0.161E-03 0.3361414274 0.0126065156 2905.2950 + 188 -154.2451165877 0.160E-03 0.3361932741 0.0126088582 2943.8444 + 195 -154.2451368946 0.157E-03 0.3362537537 0.0126147599 2970.4223 + 198 -154.2451233670 0.155E-03 0.3361665392 0.0126123862 2980.6934 + 207 -154.2450855170 0.150E-03 0.3359959744 0.0126041999 2999.6324 + 213 -154.2450622290 0.146E-03 0.3358876327 0.0125992570 3003.8124 + 214 -154.2450667108 0.146E-03 0.3359040262 0.0126002894 3025.3464 + 217 -154.2450590439 0.145E-03 0.3358990872 0.0125977072 3057.3835 + 218 -154.2450678396 0.144E-03 0.3359617841 0.0125988702 3096.4004 + 226 -154.2451041220 0.142E-03 0.3361803053 0.0126052520 3107.6714 + 229 -154.2451003596 0.141E-03 0.3361736934 0.0126040074 3114.2655 + 230 -154.2450905014 0.140E-03 0.3361319236 0.0126017804 3142.8097 + 237 -154.2450606588 0.137E-03 0.3359700930 0.0125961492 3175.1093 + 242 -154.2450726972 0.132E-03 0.3360523256 0.0125980573 3181.1756 + 248 -154.2450482463 0.131E-03 0.3359221415 0.0125933304 3193.7749 + 252 -154.2450537895 0.127E-03 0.3359139873 0.0125954702 3200.0614 + 253 -154.2450481270 0.127E-03 0.3358849226 0.0125943780 3204.9378 + 254 -154.2450514690 0.126E-03 0.3358966418 0.0125952322 3224.4309 + 263 -154.2450782851 0.122E-03 0.3360123747 0.0126012473 3242.2054 + 264 -154.2451009853 0.124E-03 0.3361331705 0.0126056776 3248.3469 + 266 -154.2450918528 0.123E-03 0.3360780637 0.0126041480 3250.0473 + 267 -154.2450900700 0.123E-03 0.3360679732 0.0126037728 3272.8017 + 271 -154.2451139587 0.122E-03 0.3362162155 0.0126076307 3280.2221 + 275 -154.2451130551 0.121E-03 0.3362496481 0.0126063678 3283.3866 +========== ================= =========== =============== =============== ================= + n_d = 6155682 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.530602 GB ] [ VIRT MEM : 15.717651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10501.336974 s ] [ CPU TIME: 727000.288568 s ] <<<<< .. + +* Number of generators 6031510 + +.. >>>>> [ RES MEM : 12.530602 GB ] [ VIRT MEM : 15.717651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10501.349704 s ] [ CPU TIME: 727000.301211 s ] <<<<< .. + +* Number of selectors 6031510 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9003559188130942 + +Summary at N_det = 6155682 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18144413 +# PT2 -0.06366892 0.00012140 +# rPT2 -0.06287628 0.00011989 +# +# E+PT2 -154.24511306 0.00012140 +# E+rPT2 -154.24432041 0.00011989 +# ============ ============================= + + N_det = 6155682 + N_states = 1 + N_sop = 250771 + + * State 1 + < S^2 > = 1.027120642372495E-011 + E = -154.181444134781 + Variance = 0.336249648064621 + PT norm = 0.112278082395186 + PT2 = -6.366892031395063E-002 + rPT2 = -6.287627881813278E-002 + E+PT2 = -154.245113055095 +/- 1.214027910606268E-004 + E+rPT2 = -154.244320413599 +/- 1.198913960278816E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.624135139677 + Vee = 148.586396120600 + Vecp = 0.000000000000000E+000 + T = 153.987948723558 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0661 -154.26298800 + -0.0698 -154.25736561 + -0.0751 -154.25549284 + -0.0814 -154.25564334 + -0.0909 -154.25813098 + -0.1012 -154.26686051 + -0.1111 -154.27521235 + =========== =================== + +* Number of unique beta determinants 1006297 +* Number of unique alpha determinants 1006297 + +.. >>>>> [ RES MEM : 12.915867 GB ] [ VIRT MEM : 17.982025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11143.698696 s ] [ CPU TIME: 771761.369797 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 12311379 +* Number of threads for diagonalization 72 +* Memory(Gb) 19.30027412623167 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1814441374 0.000000 0.118E-02 + 2 -154.1864476980 0.000000 0.104E-03 + 3 -154.1865606715 0.000000 0.123E-04 + 4 -154.1865786418 0.000000 0.108E-05 + 5 -154.1865809645 0.000000 0.336E-06 + 6 -154.1865817252 0.000000 0.113E-06 + 7 -154.1865824359 0.000000 0.114E-06 + 8 -154.1865829109 0.000000 0.331E-07 + 9 -154.1865830042 0.000000 0.560E-08 + 10 -154.1865830191 0.000000 0.106E-08 + 11 -154.1865830221 0.000000 0.223E-09 + 12 -154.1865830227 0.000000 0.456E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.818863 GB ] [ VIRT MEM : 31.987644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18889.292087 s ] [ CPU TIME: 1304773.586502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.793636 GB ] [ VIRT MEM : 17.860676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18890.736060 s ] [ CPU TIME: 1304780.781679 s ] <<<<< .. + +* Energy of state 1 -154.1865830226512 +* S^2 of state 1 0.1666930490667177E-10 +* Saved determinants 12311379 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.770672 GB ] [ VIRT MEM : 15.908966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19028.010277 s ] [ CPU TIME: 1306425.746253 s ] <<<<< .. + +* Number of generators 12072118 + +.. >>>>> [ RES MEM : 11.770672 GB ] [ VIRT MEM : 15.908966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19028.036997 s ] [ CPU TIME: 1306425.772855 s ] <<<<< .. + +* Number of selectors 12072118 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1865830226512 + +.. >>>>> [ RES MEM : 13.860008 GB ] [ VIRT MEM : 18.004681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19036.711095 s ] [ CPU TIME: 1306784.243964 s ] <<<<< .. + +* Number of generators 12072118 + +.. >>>>> [ RES MEM : 13.860008 GB ] [ VIRT MEM : 18.004681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19036.737156 s ] [ CPU TIME: 1306784.269909 s ] <<<<< .. + +* Number of selectors 12072118 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 12414884 +* Number of fragmented tasks 9512 +* Number of threads for PT2 72 +* Memory (Gb) 28.59579365648329 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2456964008 0.155E-02 0.3180407398 0.0115057403 739.4523 + 4 -154.2458221428 0.988E-03 0.3194032394 0.0115033818 820.2983 + 5 -154.2467831827 0.129E-02 0.3235016407 0.0117161264 980.8481 + 6 -154.2466648233 0.101E-02 0.3223476258 0.0117067817 1079.8733 + 7 -154.2463901728 0.952E-03 0.3206256424 0.0116619287 1177.8393 + 8 -154.2459016896 0.968E-03 0.3175417535 0.0115879410 1290.6312 + 9 -154.2457806563 0.864E-03 0.3163118903 0.0115782095 1429.4034 + 12 -154.2462723631 0.839E-03 0.3191548249 0.0116634506 1500.8654 + 13 -154.2459251810 0.848E-03 0.3172087977 0.0116049357 1566.0512 + 14 -154.2457954961 0.795E-03 0.3161957705 0.0115916773 1631.2933 + 15 -154.2458108254 0.739E-03 0.3157823307 0.0116108675 1664.3922 + 16 -154.2460348744 0.723E-03 0.3169509880 0.0116520629 1668.5394 + 18 -154.2464478905 0.708E-03 0.3192353703 0.0117289937 1770.1211 + 19 -154.2461314374 0.742E-03 0.3174574057 0.0116701950 1868.9001 + 20 -154.2459754814 0.721E-03 0.3167059565 0.0116380569 1984.0786 + 22 -154.2459736220 0.667E-03 0.3167888532 0.0116382280 2010.8525 + 23 -154.2459214193 0.639E-03 0.3164848793 0.0116280603 2021.7342 + 24 -154.2458901309 0.613E-03 0.3164788313 0.0116177226 2061.6927 + 25 -154.2458380707 0.590E-03 0.3161771693 0.0116093612 2080.8394 + 26 -154.2458065857 0.567E-03 0.3160773764 0.0116025915 2125.5338 + 27 -154.2457173615 0.553E-03 0.3155020873 0.0115884773 2192.5761 + 28 -154.2455591365 0.556E-03 0.3146345665 0.0115593212 2286.9978 + 29 -154.2456504889 0.544E-03 0.3151011106 0.0115771204 2352.7147 + 31 -154.2458267123 0.572E-03 0.3162341746 0.0116040330 2400.5549 + 32 -154.2457872770 0.555E-03 0.3161020057 0.0115949825 2517.6726 + 34 -154.2456000507 0.544E-03 0.3151900451 0.0115552290 2604.6046 + 35 -154.2454950756 0.539E-03 0.3145271762 0.0115394724 2620.8042 + 36 -154.2454962673 0.524E-03 0.3146201655 0.0115364162 2644.6417 + 37 -154.2454945394 0.509E-03 0.3146515755 0.0115339449 2654.6562 + 38 -154.2454827018 0.496E-03 0.3145356104 0.0115333214 2665.9402 + 39 -154.2454083251 0.482E-03 0.3141040656 0.0115197430 2702.3310 + 40 -154.2453559971 0.473E-03 0.3138386101 0.0115094724 2776.2152 + 41 -154.2453292793 0.462E-03 0.3136531388 0.0115060597 2807.5822 + 42 -154.2454193380 0.459E-03 0.3141324513 0.0115231200 2885.0452 + 43 -154.2454192239 0.449E-03 0.3141199531 0.0115233603 2951.7903 + 44 -154.2453846601 0.444E-03 0.3140197271 0.0115137840 2962.3374 + 47 -154.2451772073 0.414E-03 0.3128805355 0.0114762487 3021.0231 + 48 -154.2452209381 0.408E-03 0.3132137212 0.0114808658 3031.6602 + 50 -154.2454395636 0.448E-03 0.3144100926 0.0115206410 3135.6033 + 51 -154.2453994954 0.441E-03 0.3142168790 0.0115128359 3140.0913 + 52 -154.2453636361 0.434E-03 0.3140483769 0.0115053543 3156.9232 + 53 -154.2453493677 0.426E-03 0.3139713300 0.0115031854 3197.5272 + 58 -154.2453247501 0.384E-03 0.3139291450 0.0114953248 3242.6272 + 60 -154.2452373912 0.376E-03 0.3134010084 0.0114805356 3309.7312 + 61 -154.2452344033 0.370E-03 0.3134093343 0.0114787911 3329.6202 + 63 -154.2452540079 0.360E-03 0.3134590765 0.0114844500 3375.7884 + 68 -154.2452041052 0.340E-03 0.3132694787 0.0114720456 3379.7332 + 69 -154.2452419620 0.337E-03 0.3134321446 0.0114808091 3420.7990 + 71 -154.2452190051 0.329E-03 0.3132046233 0.0114811189 3459.2870 + 73 -154.2452034453 0.322E-03 0.3131701909 0.0114762795 3481.0116 + 74 -154.2452094511 0.317E-03 0.3132392453 0.0114763811 3540.1854 + 77 -154.2451757593 0.299E-03 0.3131395416 0.0114675614 3635.2803 + 80 -154.2452558609 0.295E-03 0.3136153094 0.0114811383 3637.8122 + 82 -154.2452140512 0.290E-03 0.3133441069 0.0114749259 3651.4840 + 85 -154.2452652527 0.281E-03 0.3136259330 0.0114841799 3669.5402 + 86 -154.2452532923 0.278E-03 0.3135733036 0.0114816407 3679.3263 + 87 -154.2452778148 0.276E-03 0.3137330294 0.0114851408 3724.6603 + 90 -154.2453203927 0.279E-03 0.3140688989 0.0114888242 3733.5423 + 91 -154.2453095870 0.276E-03 0.3140204005 0.0114861879 3740.5716 + 92 -154.2453348142 0.274E-03 0.3141783723 0.0114903507 3760.7223 + 93 -154.2453605210 0.268E-03 0.3143954627 0.0114928127 3762.2725 + 94 -154.2454097270 0.270E-03 0.3146945873 0.0115009733 3802.6772 + 96 -154.2454032685 0.264E-03 0.3147105635 0.0114983902 3806.3072 + 97 -154.2453950155 0.262E-03 0.3146791162 0.0114963129 3856.2965 + 103 -154.2453325598 0.254E-03 0.3142673981 0.0114867640 3892.9867 + 104 -154.2453408693 0.252E-03 0.3143452527 0.0114874573 3904.0122 + 105 -154.2453397290 0.249E-03 0.3143161539 0.0114880320 3936.8373 + 110 -154.2453408021 0.237E-03 0.3143942617 0.0114862038 3965.8069 + 111 -154.2453300147 0.236E-03 0.3143364450 0.0114841258 4001.1748 + 116 -154.2454108059 0.229E-03 0.3148178197 0.0114979192 4019.6342 + 117 -154.2454200767 0.228E-03 0.3148918223 0.0114989401 4041.1194 + 120 -154.2454186795 0.223E-03 0.3149255897 0.0114972351 4055.6313 + 122 -154.2454176457 0.220E-03 0.3149254261 0.0114969164 4081.8876 + 123 -154.2454063524 0.218E-03 0.3148598521 0.0114948954 4095.3165 + 124 -154.2454034419 0.216E-03 0.3148395949 0.0114945033 4158.3195 + 125 -154.2454069898 0.215E-03 0.3148499771 0.0114954151 4184.8206 + 128 -154.2454174969 0.207E-03 0.3148781836 0.0114983536 4189.4683 + 129 -154.2454127861 0.206E-03 0.3148391789 0.0114977661 4252.0766 + 135 -154.2454768753 0.198E-03 0.3152347215 0.0115079552 4272.8851 + 136 -154.2454918248 0.197E-03 0.3153304813 0.0115103620 4274.3169 + 137 -154.2454958466 0.195E-03 0.3153517724 0.0115110044 4291.0466 + 138 -154.2455011041 0.194E-03 0.3153649209 0.0115126784 4319.3811 + 139 -154.2455100700 0.193E-03 0.3154141187 0.0115144240 4335.8739 + 142 -154.2454693004 0.190E-03 0.3151776439 0.0115073912 4361.3393 + 145 -154.2454464018 0.190E-03 0.3150260716 0.0115038744 4395.9935 + 148 -154.2454424371 0.185E-03 0.3150327527 0.0115022305 4406.2128 + 149 -154.2454428362 0.183E-03 0.3150374968 0.0115021472 4407.6161 + 151 -154.2454417600 0.181E-03 0.3150382657 0.0115016864 4464.7401 + 154 -154.2454611085 0.179E-03 0.3151777226 0.0115042077 4524.0028 + 155 -154.2454636682 0.179E-03 0.3151753537 0.0115052965 4539.8152 + 159 -154.2454320094 0.176E-03 0.3150154520 0.0114991175 4564.6082 + 160 -154.2454182983 0.176E-03 0.3149357782 0.0114966759 4611.0304 + 167 -154.2454174696 0.170E-03 0.3149600030 0.0114954468 4647.7742 + 168 -154.2454335313 0.170E-03 0.3150141516 0.0114996156 4677.2663 + 170 -154.2454075403 0.169E-03 0.3148806072 0.0114944227 4679.0127 + 171 -154.2454616518 0.176E-03 0.3151464825 0.0115055204 4688.1803 + 172 -154.2454656689 0.175E-03 0.3151610658 0.0115064096 4709.6822 + 173 -154.2454707996 0.174E-03 0.3151827001 0.0115075346 4730.7842 + 175 -154.2454361720 0.172E-03 0.3150024775 0.0115006701 4733.9522 + 176 -154.2454412272 0.171E-03 0.3150357322 0.0115014191 4771.9952 + 181 -154.2454584951 0.168E-03 0.3151177377 0.0115050214 4786.3800 + 182 -154.2454715309 0.167E-03 0.3151734365 0.0115079183 4879.4702 + 191 -154.2455003114 0.162E-03 0.3153490820 0.0115126174 4930.8622 + 195 -154.2454871603 0.160E-03 0.3152585514 0.0115108892 4955.2165 + 198 -154.2454686756 0.158E-03 0.3151465612 0.0115077215 4970.4212 + 203 -154.2454397916 0.155E-03 0.3150089569 0.0115017519 4975.1503 + 205 -154.2454412288 0.154E-03 0.3150020841 0.0115024142 5010.0842 + 208 -154.2454125239 0.151E-03 0.3148057922 0.0114986171 5026.4776 + 210 -154.2454151515 0.149E-03 0.3148216350 0.0114990750 5049.6124 + 214 -154.2454089178 0.148E-03 0.3148234309 0.0114969120 5059.3638 + 216 -154.2454078836 0.147E-03 0.3148278809 0.0114963714 5095.8070 + 218 -154.2453978569 0.147E-03 0.3147727539 0.0114944290 5120.3352 + 220 -154.2453757723 0.147E-03 0.3146484650 0.0114904305 5130.2063 + 221 -154.2453786981 0.146E-03 0.3146657087 0.0114909748 5138.9424 + 226 -154.2453673030 0.145E-03 0.3146234417 0.0114884238 5199.6172 + 230 -154.2453589208 0.142E-03 0.3145051504 0.0114895234 5208.5415 + 234 -154.2453909055 0.141E-03 0.3146764981 0.0114956165 5234.5062 + 237 -154.2454152401 0.138E-03 0.3148186027 0.0114997929 5249.8452 + 244 -154.2453749829 0.136E-03 0.3145830442 0.0114930973 5287.7003 + 245 -154.2453848653 0.136E-03 0.3146420066 0.0114947539 5289.1283 + 248 -154.2454011969 0.136E-03 0.3146953988 0.0114987216 5331.2461 + 251 -154.2454370574 0.134E-03 0.3148996998 0.0115051405 5344.9304 + 256 -154.2454246608 0.132E-03 0.3148377911 0.0115026193 5358.1256 + 257 -154.2454245129 0.132E-03 0.3148280303 0.0115029206 5382.9339 + 260 -154.2454362605 0.131E-03 0.3148627187 0.0115059045 5424.7057 + 265 -154.2454136936 0.127E-03 0.3147772269 0.0115006050 5449.0564 + 267 -154.2454135641 0.127E-03 0.3147892412 0.0115001789 5466.0446 + 270 -154.2454279425 0.126E-03 0.3148833939 0.0115023760 5471.6482 + 271 -154.2454271902 0.125E-03 0.3148840588 0.0115021001 5474.2842 + 272 -154.2454308893 0.125E-03 0.3149022445 0.0115028199 5485.3645 + 275 -154.2454249434 0.125E-03 0.3148691001 0.0115016192 5542.7936 + 284 -154.2454263712 0.123E-03 0.3148849984 0.0115016892 5569.6099 + 288 -154.2454453911 0.122E-03 0.3149767644 0.0115057011 5585.6194 + 289 -154.2454525983 0.122E-03 0.3150197704 0.0115069200 5589.1368 + 291 -154.2454555848 0.121E-03 0.3150512490 0.0115070631 5595.8806 + 294 -154.2454471706 0.121E-03 0.3150244783 0.0115050489 5621.3743 + 297 -154.2454452603 0.120E-03 0.3150307154 0.0115042837 5692.4187 + 306 -154.2454684315 0.118E-03 0.3151349428 0.0115093992 5696.0769 + 307 -154.2454791155 0.116E-03 0.3151807429 0.0115117389 5731.5771 + 316 -154.2455175618 0.116E-03 0.3153853475 0.0115188597 5752.8163 + 320 -154.2455203829 0.115E-03 0.3153971567 0.0115193912 5763.5992 +========== ================= =========== =============== =============== ================= + n_d = 12311379 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.932076 GB ] [ VIRT MEM : 20.177429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24845.445951 s ] [ CPU TIME: 1716797.591415 s ] <<<<< .. + +* Number of generators 12072118 + +.. >>>>> [ RES MEM : 16.932076 GB ] [ VIRT MEM : 20.177429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24845.472126 s ] [ CPU TIME: 1716797.617464 s ] <<<<< .. + +* Number of selectors 12072118 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9077043922606652 + +Summary at N_det = 12311379 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.18658302 +# PT2 -0.05896212 0.00011461 +# rPT2 -0.05829037 0.00011331 +# +# E+PT2 -154.24554515 0.00011461 +# E+rPT2 -154.24487339 0.00011331 +# ============ ============================= + + N_det = 12311379 + N_states = 1 + N_sop = 437739 + + * State 1 + < S^2 > = 1.666930490667177E-011 + E = -154.186583022651 + Variance = 0.315520753813210 + PT norm = 0.107351483395315 + PT2 = -5.896212355690158E-002 + rPT2 = -5.829036550851441E-002 + E+PT2 = -154.245545146208 +/- 1.146123597547531E-004 + E+rPT2 = -154.244873388160 +/- 1.133065761352809E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.628445559258 + Vee = 148.575180671947 + Vecp = 0.000000000000000E+000 + T = 153.998335703923 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0629 -154.25190211 + -0.0661 -154.25594062 + -0.0698 -154.25563213 + -0.0751 -154.25512654 + -0.0814 -154.25536340 + -0.0909 -154.25740366 + -0.1012 -154.26479882 + =========== =================== + +* Number of unique beta determinants 1609995 +* Number of unique alpha determinants 1609995 + +.. >>>>> [ RES MEM : 17.893459 GB ] [ VIRT MEM : 23.935242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27305.552101 s ] [ CPU TIME: 1888170.914978 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 24622789 +* Number of threads for diagonalization 72 +* Memory(Gb) 37.41112485527992 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1865830231 0.000000 0.155E-02 + 2 -154.1933369187 0.000000 0.177E-03 + 3 -154.1935171699 0.000000 0.174E-04 + 4 -154.1935458429 0.000000 0.171E-05 + 5 -154.1935495560 0.000000 0.441E-06 + 6 -154.1935505672 0.000000 0.943E-07 + 7 -154.1935510324 0.000000 0.703E-07 + 8 -154.1935513718 0.000000 0.256E-07 + 9 -154.1935514511 0.000000 0.487E-08 + 10 -154.1935514646 0.000000 0.103E-08 + 11 -154.1935514674 0.000000 0.209E-09 + 12 -154.1935514681 -0.000000 0.443E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.941086 GB ] [ VIRT MEM : 52.183941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56867.920422 s ] [ CPU TIME: 3931963.738024 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.707298 GB ] [ VIRT MEM : 23.747887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56870.670693 s ] [ CPU TIME: 3931972.734009 s ] <<<<< .. + +* Energy of state 1 -154.1935514680508 +* S^2 of state 1 -0.2322508895358659E-12 +* Saved determinants 24622789 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.977367 GB ] [ VIRT MEM : 24.023285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57134.789366 s ] [ CPU TIME: 3934962.637627 s ] <<<<< .. + +* Number of generators 24172172 + +.. >>>>> [ RES MEM : 17.977367 GB ] [ VIRT MEM : 24.023285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57134.841789 s ] [ CPU TIME: 3934966.402547 s ] <<<<< .. + +* Number of selectors 24172172 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1935514680508 + +.. >>>>> [ RES MEM : 21.880287 GB ] [ VIRT MEM : 26.462795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57152.728545 s ] [ CPU TIME: 3935725.990431 s ] <<<<< .. + +* Number of generators 24172172 + +.. >>>>> [ RES MEM : 21.880287 GB ] [ VIRT MEM : 26.462795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57152.778651 s ] [ CPU TIME: 3935726.040346 s ] <<<<< .. + +* Number of selectors 24172172 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 24521764 +* Number of fragmented tasks 9729 +* Number of threads for PT2 72 +* Memory (Gb) 29.84076925531030 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2456213120 0.142E-02 0.2843513415 0.0099840081 1150.7297 + 4 -154.2463107393 0.129E-02 0.2883528644 0.0101099388 1299.2863 + 5 -154.2463509390 0.954E-03 0.2893075114 0.0100906037 1599.0691 + 6 -154.2467032015 0.784E-03 0.2914720938 0.0101397806 1779.5708 + 7 -154.2467831841 0.712E-03 0.2918872417 0.0101593013 1913.1539 + 8 -154.2465839196 0.649E-03 0.2900375173 0.0101475548 2161.3396 + 9 -154.2463662786 0.600E-03 0.2887933898 0.0101093035 2273.2648 + 10 -154.2459973718 0.627E-03 0.2867400060 0.0100428543 2327.2818 + 11 -154.2457514916 0.629E-03 0.2852510934 0.0100027440 2410.3249 + 12 -154.2454322256 0.647E-03 0.2830782847 0.0099538596 2487.3185 + 14 -154.2453100707 0.564E-03 0.2822858432 0.0099348997 2672.7839 + 15 -154.2453680630 0.527E-03 0.2825663896 0.0099475077 2753.0878 + 17 -154.2451022187 0.502E-03 0.2814795950 0.0098849071 2759.1757 + 18 -154.2452061881 0.484E-03 0.2820275183 0.0099042875 3022.4374 + 19 -154.2451794307 0.453E-03 0.2818517969 0.0099017363 3148.4997 + 20 -154.2452369633 0.434E-03 0.2823865053 0.0099050957 3282.9958 + 23 -154.2453043324 0.410E-03 0.2827027089 0.0099207175 3423.1515 + 24 -154.2453991665 0.404E-03 0.2830867336 0.0099422693 3575.5008 + 27 -154.2453711399 0.415E-03 0.2827567316 0.0099434141 3676.3139 + 28 -154.2453694527 0.400E-03 0.2828587607 0.0099396698 3820.9009 + 29 -154.2453756743 0.386E-03 0.2828685808 0.0099412346 3963.5448 + 30 -154.2454452760 0.379E-03 0.2832800020 0.0099538431 4054.4334 + 32 -154.2456238393 0.394E-03 0.2842163293 0.0099897224 4216.2368 + 33 -154.2456042950 0.382E-03 0.2841707312 0.0099843211 4234.3962 + 34 -154.2456158686 0.371E-03 0.2843132366 0.0099846684 4362.9052 + 35 -154.2457120014 0.377E-03 0.2848682633 0.0100021915 4399.6321 + 36 -154.2457895412 0.374E-03 0.2853199866 0.0100163169 4447.8371 + 38 -154.2457856371 0.354E-03 0.2853169228 0.0100144468 4503.3672 + 39 -154.2457772444 0.345E-03 0.2852451148 0.0100137335 4512.6107 + 40 -154.2457659324 0.330E-03 0.2852367540 0.0100098680 4665.5096 + 41 -154.2457919044 0.323E-03 0.2852956733 0.0100175235 4713.5256 + 42 -154.2458281831 0.317E-03 0.2853807819 0.0100272014 4827.6070 + 43 -154.2457275803 0.326E-03 0.2848130326 0.0100083156 4951.5686 + 46 -154.2456624280 0.309E-03 0.2843933402 0.0099980203 4959.0461 + 47 -154.2457165573 0.301E-03 0.2846722192 0.0100091435 5091.4147 + 48 -154.2457176005 0.294E-03 0.2845930532 0.0100119238 5161.1765 + 50 -154.2457673193 0.290E-03 0.2848061003 0.0100228206 5252.3908 + 52 -154.2458007967 0.281E-03 0.2849783793 0.0100307212 5341.1883 + 53 -154.2458359064 0.278E-03 0.2852296481 0.0100355350 5441.5018 + 55 -154.2459329881 0.290E-03 0.2858012820 0.0100525592 5489.9794 + 56 -154.2459567591 0.286E-03 0.2858933673 0.0100579163 5529.9749 + 60 -154.2459925588 0.258E-03 0.2860465013 0.0100657933 5675.6589 + 63 -154.2459306874 0.248E-03 0.2856794961 0.0100550311 5730.1076 + 67 -154.2457634698 0.249E-03 0.2847312242 0.0100253273 5781.2611 + 69 -154.2458328955 0.268E-03 0.2850949748 0.0100388678 5857.7928 + 71 -154.2458211061 0.261E-03 0.2851463680 0.0100336290 5866.3028 + 73 -154.2458669729 0.256E-03 0.2854805748 0.0100395825 5932.2478 + 75 -154.2459392099 0.262E-03 0.2858648972 0.0100534356 6082.0318 + 78 -154.2459710038 0.261E-03 0.2860823597 0.0100576262 6141.5902 + 83 -154.2459973144 0.256E-03 0.2860790683 0.0100668043 6188.5165 + 85 -154.2460647540 0.255E-03 0.2864294198 0.0100797588 6270.4418 + 86 -154.2460452543 0.252E-03 0.2863111056 0.0100762795 6278.3799 + 87 -154.2461386926 0.266E-03 0.2868488311 0.0100928362 6342.6919 + 91 -154.2460214794 0.266E-03 0.2861954377 0.0100708643 6361.3184 + 92 -154.2460125922 0.264E-03 0.2861726059 0.0100682973 6440.4592 + 94 -154.2460507926 0.261E-03 0.2864525580 0.0100741649 6444.2086 + 95 -154.2460415824 0.258E-03 0.2863854270 0.0100727839 6470.7289 + 96 -154.2460654344 0.257E-03 0.2864765084 0.0100781067 6496.6108 + 97 -154.2460793116 0.254E-03 0.2865784748 0.0100800554 6529.9193 + 98 -154.2461047997 0.253E-03 0.2867525540 0.0100837682 6581.8172 + 103 -154.2460986855 0.247E-03 0.2866522501 0.0100849048 6608.6718 + 104 -154.2460865246 0.245E-03 0.2865745711 0.0100828483 6667.2918 + 105 -154.2460584552 0.244E-03 0.2864241256 0.0100774010 6677.7438 + 107 -154.2460291251 0.237E-03 0.2862266574 0.0100731308 6724.4268 + 110 -154.2460060753 0.234E-03 0.2860733441 0.0100695212 6799.6358 + 113 -154.2460312153 0.229E-03 0.2862153786 0.0100737719 6821.1178 + 114 -154.2460080688 0.226E-03 0.2861314516 0.0100678147 6844.5411 + 115 -154.2459886637 0.225E-03 0.2860187947 0.0100642355 6847.4610 + 117 -154.2459825523 0.221E-03 0.2859580916 0.0100638657 6949.2702 + 119 -154.2460076647 0.218E-03 0.2860983122 0.0100681715 7002.9208 + 123 -154.2460204962 0.221E-03 0.2861678486 0.0100707520 7028.5911 + 124 -154.2459981987 0.220E-03 0.2860219443 0.0100674263 7069.1808 + 125 -154.2459996998 0.218E-03 0.2860228114 0.0100679144 7142.1976 + 127 -154.2460179550 0.215E-03 0.2861274238 0.0100712795 7143.9950 + 128 -154.2459866776 0.216E-03 0.2859545569 0.0100655200 7214.9729 + 131 -154.2459890472 0.211E-03 0.2860112584 0.0100648646 7238.3239 + 135 -154.2460074156 0.206E-03 0.2860439711 0.0100702065 7269.9028 + 137 -154.2459912189 0.203E-03 0.2859364099 0.0100677360 7329.9709 + 138 -154.2459883233 0.202E-03 0.2859356585 0.0100667307 7385.7001 + 139 -154.2459851922 0.200E-03 0.2859205514 0.0100661786 7386.7640 + 141 -154.2459900940 0.199E-03 0.2859244858 0.0100675071 7396.2793 + 142 -154.2459854371 0.197E-03 0.2858829660 0.0100670549 7450.0418 + 144 -154.2459853850 0.195E-03 0.2858671675 0.0100678767 7465.3588 + 145 -154.2459815193 0.193E-03 0.2858458031 0.0100671203 7495.9068 + 147 -154.2459603311 0.190E-03 0.2856918982 0.0100642175 7535.5791 + 148 -154.2459840346 0.190E-03 0.2858174678 0.0100686453 7538.8428 + 149 -154.2460137750 0.191E-03 0.2859935827 0.0100737144 7572.6478 + 151 -154.2459969515 0.189E-03 0.2859128051 0.0100703572 7591.9668 + 152 -154.2459840896 0.188E-03 0.2858373555 0.0100680625 7636.5798 + 153 -154.2460134633 0.189E-03 0.2859786931 0.0100741606 7680.1128 + 154 -154.2460116527 0.188E-03 0.2859634777 0.0100740491 7725.3348 + 155 -154.2460169625 0.187E-03 0.2860105168 0.0100745686 7756.8380 + 156 -154.2460114702 0.186E-03 0.2859820564 0.0100734275 7762.4008 + 157 -154.2460038027 0.185E-03 0.2859365931 0.0100719683 7778.7830 + 159 -154.2460392593 0.185E-03 0.2861491235 0.0100779719 7808.4198 + 160 -154.2460312504 0.184E-03 0.2861152735 0.0100761753 7816.4585 + 161 -154.2460542472 0.184E-03 0.2862248793 0.0100808676 7851.5618 + 162 -154.2460527767 0.183E-03 0.2861933759 0.0100812413 7870.8724 + 163 -154.2460595106 0.182E-03 0.2862142955 0.0100829727 7898.1938 + 165 -154.2460540933 0.181E-03 0.2861684180 0.0100825068 7913.0018 + 168 -154.2460400676 0.179E-03 0.2861083162 0.0100795072 7967.5238 + 170 -154.2460818813 0.178E-03 0.2863263282 0.0100876228 8043.2035 + 173 -154.2460735815 0.175E-03 0.2862777673 0.0100860559 8070.2043 + 174 -154.2460718855 0.174E-03 0.2862828606 0.0100854603 8079.6180 + 175 -154.2460649957 0.173E-03 0.2862590401 0.0100838030 8123.3223 + 176 -154.2460712161 0.173E-03 0.2863137911 0.0100844325 8193.3973 + 177 -154.2460645317 0.172E-03 0.2862820806 0.0100830392 8204.5676 + 182 -154.2460759104 0.169E-03 0.2863286550 0.0100854854 8207.3329 + 183 -154.2460702913 0.168E-03 0.2862903448 0.0100846281 8210.1968 + 185 -154.2460914029 0.168E-03 0.2863918168 0.0100889073 8267.8929 + 186 -154.2460857449 0.167E-03 0.2863466316 0.0100883181 8279.0276 + 188 -154.2461164580 0.167E-03 0.2865658939 0.0100923399 8299.1678 + 189 -154.2461187106 0.166E-03 0.2865799395 0.0100927255 8315.3328 + 190 -154.2461017394 0.166E-03 0.2864912887 0.0100894620 8358.6681 + 192 -154.2460847241 0.163E-03 0.2864060842 0.0100861554 8374.9009 + 193 -154.2460897975 0.163E-03 0.2864220016 0.0100874269 8447.8018 + 197 -154.2461260991 0.161E-03 0.2866271239 0.0100941455 8457.5412 + 198 -154.2461315695 0.160E-03 0.2866631479 0.0100950256 8465.1009 + 199 -154.2461418901 0.159E-03 0.2867137937 0.0100970804 8530.7898 + 203 -154.2461338714 0.156E-03 0.2866501949 0.0100960763 8532.5684 + 205 -154.2461264019 0.156E-03 0.2866323112 0.0100939090 8559.8187 + 207 -154.2461278735 0.155E-03 0.2866466448 0.0100940190 8565.9554 + 208 -154.2461318027 0.154E-03 0.2866639106 0.0100948772 8579.8440 + 210 -154.2461270867 0.154E-03 0.2866250220 0.0100943804 8616.8712 + 212 -154.2461302591 0.151E-03 0.2866754025 0.0100939478 8618.8628 + 213 -154.2461297215 0.150E-03 0.2866851744 0.0100935592 8651.8498 + 214 -154.2461522963 0.151E-03 0.2868074903 0.0100977218 8659.6090 + 215 -154.2461481842 0.151E-03 0.2867687174 0.0100973987 8719.3640 + 217 -154.2461336820 0.150E-03 0.2866977007 0.0100944166 8749.4468 + 220 -154.2461237725 0.148E-03 0.2866375407 0.0100927963 8777.0408 + 222 -154.2461148105 0.147E-03 0.2865687517 0.0100918389 8786.7578 + 224 -154.2461217549 0.146E-03 0.2866037331 0.0100931992 8802.1537 + 226 -154.2461133321 0.145E-03 0.2865408990 0.0100921871 8884.5158 + 232 -154.2461264044 0.142E-03 0.2866234199 0.0100943598 8912.7899 + 234 -154.2461137778 0.142E-03 0.2865512563 0.0100919957 8949.5754 + 235 -154.2461033405 0.141E-03 0.2865002000 0.0100898291 8954.4740 + 236 -154.2460992493 0.141E-03 0.2864829394 0.0100889707 8960.0538 + 239 -154.2461191449 0.140E-03 0.2865664559 0.0100935191 8977.1328 + 241 -154.2461120158 0.139E-03 0.2865241374 0.0100922728 8989.3078 + 243 -154.2461385409 0.139E-03 0.2866860450 0.0100967633 8996.9388 + 244 -154.2461329643 0.139E-03 0.2866627019 0.0100955614 9070.4617 + 247 -154.2461238086 0.138E-03 0.2866079193 0.0100939787 9113.2571 + 251 -154.2461404447 0.137E-03 0.2867042711 0.0100969346 9120.7079 + 253 -154.2461387497 0.137E-03 0.2867007339 0.0100966054 9126.6835 + 255 -154.2461298705 0.136E-03 0.2866647725 0.0100947429 9180.3348 + 258 -154.2461373582 0.135E-03 0.2866807052 0.0100967245 9206.6677 + 259 -154.2461402592 0.134E-03 0.2867013940 0.0100970765 9237.6920 + 260 -154.2461376636 0.134E-03 0.2866855087 0.0100967173 9262.4608 + 265 -154.2461518422 0.132E-03 0.2867369639 0.0101002456 9273.0279 + 266 -154.2461612980 0.132E-03 0.2867957756 0.0101019273 9312.7796 + 267 -154.2461554840 0.131E-03 0.2867548491 0.0101010834 9340.2082 + 268 -154.2461447762 0.131E-03 0.2866863509 0.0100993853 9362.9998 + 270 -154.2461473944 0.131E-03 0.2866778497 0.0101006827 9369.0788 + 271 -154.2461361047 0.131E-03 0.2866161317 0.0100985621 9381.9149 + 272 -154.2461331343 0.131E-03 0.2866010674 0.0100979450 9384.9028 + 275 -154.2461131437 0.130E-03 0.2864872354 0.0100943340 9392.8189 + 276 -154.2461088349 0.130E-03 0.2864535141 0.0100938254 9410.8958 + 277 -154.2461081670 0.129E-03 0.2864461940 0.0100938047 9456.0289 + 278 -154.2461269746 0.129E-03 0.2865432726 0.0100974536 9505.3078 + 287 -154.2461578383 0.128E-03 0.2867022843 0.0101034618 9542.8518 + 289 -154.2461578820 0.127E-03 0.2867117400 0.0101032049 9550.2458 + 290 -154.2461521050 0.126E-03 0.2866858716 0.0101020262 9581.9608 + 291 -154.2461600541 0.126E-03 0.2867406222 0.0101031402 9596.9908 + 294 -154.2461482006 0.125E-03 0.2866599805 0.0101013833 9618.9668 + 296 -154.2461416474 0.124E-03 0.2866232257 0.0101003645 9624.6459 + 297 -154.2461553278 0.124E-03 0.2866954649 0.0101029310 9661.6648 + 302 -154.2461245801 0.124E-03 0.2865249594 0.0100972712 9702.9333 + 304 -154.2461290619 0.123E-03 0.2865414882 0.0100983553 9712.1899 + 305 -154.2461296531 0.123E-03 0.2865471725 0.0100983606 9759.6438 + 307 -154.2461275188 0.122E-03 0.2865307174 0.0100981220 9808.1359 + 312 -154.2461263738 0.121E-03 0.2865066241 0.0100983069 9876.5139 + 320 -154.2461792610 0.121E-03 0.2867968751 0.0101080643 9916.8549 + 322 -154.2461855648 0.121E-03 0.2868200014 0.0101094468 9940.2548 + 325 -154.2461847218 0.120E-03 0.2868135452 0.0101093847 9946.1160 + 328 -154.2461834591 0.120E-03 0.2868125204 0.0101089818 9972.9871 + 330 -154.2461977106 0.120E-03 0.2868928688 0.0101116102 9988.6489 + 331 -154.2462146807 0.121E-03 0.2869825095 0.0101148544 10017.2508 + 335 -154.2462106726 0.120E-03 0.2869630563 0.0101139351 10019.5589 + 338 -154.2462017335 0.119E-03 0.2869268963 0.0101119548 10021.8099 + 339 -154.2462090544 0.119E-03 0.2869672265 0.0101133188 10068.3130 + 342 -154.2462175935 0.118E-03 0.2870187371 0.0101147987 10072.7738 + 344 -154.2462206142 0.118E-03 0.2870222792 0.0101157257 10090.2816 + 347 -154.2462153532 0.118E-03 0.2870060182 0.0101143734 10123.8561 + 350 -154.2462185916 0.116E-03 0.2870437747 0.0101142875 10158.5991 + 352 -154.2461998558 0.117E-03 0.2869405588 0.0101108670 10181.4212 + 357 -154.2461984809 0.116E-03 0.2869386049 0.0101106043 10189.6159 + 360 -154.2462118933 0.115E-03 0.2870243536 0.0101126703 10242.9931 + 361 -154.2462074979 0.115E-03 0.2869873783 0.0101121551 10251.4124 + 362 -154.2462105837 0.115E-03 0.2869970347 0.0101129708 10274.3208 + 364 -154.2462065558 0.114E-03 0.2869744294 0.0101122456 10284.5130 + 367 -154.2461873512 0.113E-03 0.2868415157 0.0101094420 10288.3158 + 371 -154.2461766517 0.113E-03 0.2867924039 0.0101071612 10333.0708 + 372 -154.2461823880 0.113E-03 0.2868261511 0.0101081255 10367.2868 + 374 -154.2461733878 0.112E-03 0.2867647600 0.0101067930 10435.3848 + 384 -154.2461632106 0.111E-03 0.2867532204 0.0101036227 10447.2345 + 386 -154.2461582891 0.110E-03 0.2867143169 0.0101030406 10464.6260 + 388 -154.2461616222 0.110E-03 0.2867301204 0.0101036916 10515.1225 + 389 -154.2461543107 0.110E-03 0.2866853529 0.0101024820 10527.4248 + 393 -154.2461543880 0.109E-03 0.2866994455 0.0101021052 10550.3219 + 394 -154.2461420836 0.109E-03 0.2866277199 0.0100999390 10573.2331 + 398 -154.2461456035 0.109E-03 0.2866506504 0.0101005629 10583.0808 + 403 -154.2461438094 0.108E-03 0.2866578275 0.0100997233 10629.5958 + 405 -154.2461550540 0.107E-03 0.2867189304 0.0101019255 10718.6096 + 418 -154.2461657657 0.105E-03 0.2867646461 0.0101043856 10724.2574 + 419 -154.2461688421 0.105E-03 0.2867748079 0.0101051139 10790.7355 + 427 -154.2461732379 0.104E-03 0.2868064418 0.0101057817 10791.7860 + 437 -154.2461804271 0.103E-03 0.2868608875 0.0101065738 10838.8552 +========== ================= =========== =============== =============== ================= + n_d = 24622789 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.039341 GB ] [ VIRT MEM : 27.273445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68081.816675 s ] [ CPU TIME: 4708160.637987 s ] <<<<< .. + +* Number of generators 24172172 + +.. >>>>> [ RES MEM : 24.039341 GB ] [ VIRT MEM : 27.273445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68081.866740 s ] [ CPU TIME: 4708160.687876 s ] <<<<< .. + +* Number of selectors 24172172 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9176041225351673 + +Summary at N_det = 24622789 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19355147 +# PT2 -0.05262896 0.00010282 +# rPT2 -0.05210238 0.00010180 +# +# E+PT2 -154.24618043 0.00010282 +# E+rPT2 -154.24565385 0.00010180 +# ============ ============================= + + N_det = 24622789 + N_states = 1 + N_sop = 832593 + + * State 1 + < S^2 > = -2.322508895358659E-013 + E = -154.193551468051 + Variance = 0.286860887534966 + PT norm = 0.100531456564485 + PT2 = -5.262895906237741E-002 + rPT2 = -5.210238249071656E-002 + E+PT2 = -154.246180427113 +/- 1.028239434455707E-004 + E+rPT2 = -154.245653850542 +/- 1.017951433212885E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.637069731870 + Vee = 148.561560835337 + Vecp = 0.000000000000000E+000 + T = 154.013611267745 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0583 -154.25222529 + -0.0629 -154.25210517 + -0.0661 -154.25383092 + -0.0698 -154.25417934 + -0.0751 -154.25428182 + -0.0814 -154.25467816 + -0.0909 -154.25640118 + =========== =================== + +* Number of unique beta determinants 2590257 +* Number of unique alpha determinants 2590257 + +.. >>>>> [ RES MEM : 29.481258 GB ] [ VIRT MEM : 37.455254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78079.334221 s ] [ CPU TIME: 5399136.483666 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 49245592 +* Number of threads for diagonalization 72 +* Memory(Gb) 72.96181467920542 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1935514685 0.000000 0.192E-02 + 2 -154.2020772231 0.000000 0.267E-03 + 3 -154.2023518110 0.000000 0.262E-04 + 4 -154.2023974505 0.000000 0.289E-05 + 5 -154.2024040505 0.000000 0.834E-06 + 6 -154.2024060336 0.000000 0.209E-06 + 7 -154.2024071336 0.000000 0.171E-06 + 8 -154.2024079735 0.000000 0.719E-07 + 9 -154.2024081911 0.000000 0.153E-07 + 10 -154.2024082302 0.000000 0.315E-08 + 11 -154.2024082389 0.000000 0.662E-09 + 12 -154.2024082408 0.000000 0.144E-09 + 13 -154.2024082412 0.000000 0.300E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 83.787743 GB ] [ VIRT MEM : 93.955708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206669.762003 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.118420 GB ] [ VIRT MEM : 37.084106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206675.650933 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2024082411821 +* S^2 of state 1 0.9123010574296546E-11 +* Saved determinants 49245592 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.420334 GB ] [ VIRT MEM : 31.631557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207213.715206 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48372134 + +.. >>>>> [ RES MEM : 28.420334 GB ] [ VIRT MEM : 31.631557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207213.819741 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48372134 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2024082411821 + +.. >>>>> [ RES MEM : 36.976353 GB ] [ VIRT MEM : 40.209698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207252.089405 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48372134 + +.. >>>>> [ RES MEM : 36.976353 GB ] [ VIRT MEM : 40.209698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207252.189518 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48372134 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 48728406 +* Number of fragmented tasks 10019 +* Number of threads for PT2 72 +* Memory (Gb) 32.33071523226798 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2444053263 0.224E-02 0.2344082750 0.0078913356 2016.9427 + 4 -154.2455274930 0.190E-02 0.2406495816 0.0080942398 2404.6876 + 5 -154.2458260649 0.142E-02 0.2428324299 0.0081387309 2803.6777 + 6 -154.2463556869 0.121E-02 0.2452457665 0.0082497344 3205.5265 + 7 -154.2471336737 0.126E-02 0.2502160648 0.0083755721 3477.9193 + 8 -154.2475516233 0.116E-02 0.2522708781 0.0084602136 3825.8955 + 9 -154.2476248199 0.930E-03 0.2527555476 0.0084672746 4178.0968 + 10 -154.2476347208 0.836E-03 0.2529760073 0.0084625502 4295.7713 + 11 -154.2474211365 0.774E-03 0.2517172536 0.0084229370 4434.2962 + 12 -154.2475489880 0.698E-03 0.2525906926 0.0084422128 4492.9024 + 13 -154.2474941826 0.643E-03 0.2524528405 0.0084265573 4586.0921 + 14 -154.2473726324 0.607E-03 0.2518005144 0.0084033898 4859.3377 + 15 -154.2475277141 0.586E-03 0.2525000271 0.0084398926 5233.3065 + 18 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0.108E-03 0.2528629304 0.0084450312 19699.5312 + 429 -154.2475736356 0.108E-03 0.2528838688 0.0084457690 19730.4875 + 431 -154.2475684065 0.107E-03 0.2528519378 0.0084449031 19773.2063 + 436 -154.2475793271 0.109E-03 0.2529148244 0.0084468433 19775.2250 + 437 -154.2475801722 0.108E-03 0.2529222488 0.0084468873 19800.8277 + 439 -154.2475779800 0.108E-03 0.2529097119 0.0084464445 19828.6408 + 440 -154.2475857389 0.108E-03 0.2529541306 0.0084478056 19896.1661 + 446 -154.2475856111 0.109E-03 0.2529559866 0.0084477044 19955.6256 + 452 -154.2475756774 0.108E-03 0.2528937707 0.0084460806 19962.1478 + 454 -154.2475749823 0.108E-03 0.2528845985 0.0084460847 20057.1782 + 455 -154.2475723753 0.108E-03 0.2528768663 0.0084454190 20076.4174 + 459 -154.2475702608 0.108E-03 0.2528712965 0.0084448504 20081.1496 + 462 -154.2475679937 0.108E-03 0.2528520435 0.0084445950 20092.8963 + 466 -154.2475584827 0.107E-03 0.2528026474 0.0084427398 20120.6243 + 469 -154.2475652437 0.107E-03 0.2528412379 0.0084439209 20126.6306 + 471 -154.2475709824 0.107E-03 0.2528700459 0.0084450511 20131.3136 + 472 -154.2475716925 0.107E-03 0.2528795940 0.0084450408 20157.7193 + 473 -154.2475668792 0.106E-03 0.2528544743 0.0084441106 20167.9176 + 474 -154.2475742629 0.106E-03 0.2528949165 0.0084454659 20177.3003 + 475 -154.2475768830 0.106E-03 0.2529087922 0.0084459892 20237.6437 + 476 -154.2475798512 0.106E-03 0.2529248004 0.0084465307 20266.5936 + 480 -154.2475818923 0.106E-03 0.2529335296 0.0084469668 20315.5406 + 484 -154.2475730770 0.105E-03 0.2528867172 0.0084452907 20327.0216 + 485 -154.2475650380 0.105E-03 0.2528401599 0.0084438617 20378.7778 + 489 -154.2475557148 0.105E-03 0.2527877067 0.0084422769 20406.7786 + 491 -154.2475459700 0.105E-03 0.2527346642 0.0084404801 20411.9619 + 492 -154.2475453777 0.104E-03 0.2527274172 0.0084404573 20415.3662 + 493 -154.2475441394 0.104E-03 0.2527221841 0.0084401672 20443.9792 + 494 -154.2475474829 0.104E-03 0.2527419472 0.0084407160 20447.9496 + 495 -154.2475516186 0.104E-03 0.2527641440 0.0084414604 20467.5301 + 497 -154.2475541150 0.103E-03 0.2527790529 0.0084418790 20490.5516 + 501 -154.2475524896 0.103E-03 0.2527701830 0.0084415392 20519.7788 + 502 -154.2475614736 0.103E-03 0.2528253385 0.0084430257 20530.2947 + 507 -154.2475701585 0.102E-03 0.2528711689 0.0084447584 20600.6443 + 511 -154.2475755850 0.102E-03 0.2529047250 0.0084456811 20622.7986 + 522 -154.2475683922 0.100E-03 0.2528503226 0.0084447903 20634.8577 + 523 -154.2475752749 0.100E-03 0.2528949273 0.0084458633 20679.1281 + 525 -154.2475789509 0.100E-03 0.2529060378 0.0084467907 20701.0206 + 528 -154.2475759743 0.990E-04 0.2528914104 0.0084462659 20742.5737 + 531 -154.2475789001 0.985E-04 0.2529168709 0.0084465630 20800.5988 + 534 -154.2475745372 0.981E-04 0.2528949416 0.0084456872 20812.9610 + 535 -154.2475726055 0.979E-04 0.2528877794 0.0084452555 20817.3008 + 541 -154.2475682229 0.969E-04 0.2528729713 0.0084443011 20870.3052 + 545 -154.2475542037 0.966E-04 0.2528009314 0.0084415764 20924.8951 + 547 -154.2475524739 0.963E-04 0.2527946656 0.0084411605 20941.9537 + 548 -154.2475480393 0.963E-04 0.2527611251 0.0084405909 20954.3856 + 552 -154.2475511907 0.959E-04 0.2527943988 0.0084407249 20983.2336 + 556 -154.2475497542 0.955E-04 0.2527878933 0.0084404270 20996.9323 + 557 -154.2475503587 0.953E-04 0.2527913065 0.0084405081 21124.1899 + 565 -154.2475261908 0.954E-04 0.2526231812 0.0084370774 21130.1865 + 567 -154.2475209426 0.951E-04 0.2525887490 0.0084362307 21143.7978 + 568 -154.2475309865 0.955E-04 0.2526404411 0.0084381628 21176.7452 + 570 -154.2475223049 0.954E-04 0.2525880862 0.0084366478 21214.7146 + 573 -154.2475242232 0.949E-04 0.2526037974 0.0084368926 21266.5134 + 576 -154.2475252443 0.947E-04 0.2526134663 0.0084369976 21307.6336 + 583 -154.2475183282 0.939E-04 0.2525635893 0.0084360926 21347.1906 + 587 -154.2475180153 0.933E-04 0.2525587689 0.0084361618 21394.3250 + 591 -154.2475200239 0.933E-04 0.2525650261 0.0084366224 21426.4031 + 592 -154.2475152676 0.932E-04 0.2525377276 0.0084357700 21453.6815 + 593 -154.2475193479 0.932E-04 0.2525627731 0.0084364657 21517.9277 + 600 -154.2475130004 0.923E-04 0.2525218406 0.0084356000 21525.6447 + 602 -154.2475084177 0.915E-04 0.2525079030 0.0084343889 21560.2425 + 606 -154.2475085475 0.909E-04 0.2525073625 0.0084343963 21564.2688 + 608 -154.2475093080 0.907E-04 0.2525181481 0.0084343229 21596.1911 + 609 -154.2475090539 0.905E-04 0.2525219276 0.0084341883 21608.7962 + 611 -154.2475179532 0.904E-04 0.2525702007 0.0084358630 21622.1837 + 612 -154.2475187330 0.903E-04 0.2525752181 0.0084360050 21679.2316 + 619 -154.2475084283 0.897E-04 0.2525232833 0.0084339741 21734.7074 + 620 -154.2475091545 0.895E-04 0.2525288041 0.0084340799 21864.9617 + 624 -154.2475094367 0.893E-04 0.2525173364 0.0084345042 21866.0961 +========== ================= =========== =============== =============== ================= + n_d = 49245592 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 38.181141 GB ] [ VIRT MEM : 41.815376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229304.621883 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 48372134 + +.. >>>>> [ RES MEM : 38.181141 GB ] [ VIRT MEM : 41.815376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229304.725276 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 48372134 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9294219694097651 + +Summary at N_det = 49245592 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20240824 +# PT2 -0.04511194 0.00008808 +# rPT2 -0.04473455 0.00008735 +# +# E+PT2 -154.24752018 0.00008808 +# E+rPT2 -154.24714279 0.00008735 +# ============ ============================= + + N_det = 49245592 + N_states = 1 + N_sop = 1695994 + + * State 1 + < S^2 > = 9.123010574296546E-012 + E = -154.202408241182 + Variance = 0.252586876923327 + PT norm = 9.184891709036783E-002 + PT2 = -4.511193723121151E-002 + rPT2 = -4.473454659480504E-002 + E+PT2 = -154.247520178413 +/- 8.808476144743088E-005 + E+rPT2 = -154.247142787777 +/- 8.734787524345383E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.648274676266 + Vee = 148.544097350996 + Vecp = 0.000000000000000E+000 + T = 154.033422923351 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0521 -154.25618302 + -0.0583 -154.25460311 + -0.0629 -154.25391372 + -0.0661 -154.25446013 + -0.0698 -154.25454248 + -0.0751 -154.25453137 + -0.0814 -154.25473498 + =========== =================== + +* Number of unique beta determinants 4240971 +* Number of unique alpha determinants 4240971 + +.. >>>>> [ RES MEM : 52.402767 GB ] [ VIRT MEM : 63.768692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269347.183293 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 98491241 +* Number of threads for diagonalization 72 +* Memory(Gb) 113.7952913343906 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.scf.out new file mode 100644 index 0000000..4faa0d5 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.scf.out @@ -0,0 +1,397 @@ +Date: 01/03/2021 09:00:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.107:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001473 s ] [ CPU TIME: 0.058361 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055973 s ] [ CPU TIME: 0.059224 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063091 s ] [ CPU TIME: 0.059926 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072599 s ] [ CPU TIME: 0.060772 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073061 s ] [ CPU TIME: 0.061106 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087933 s ] [ CPU TIME: 0.203358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092792 s ] [ CPU TIME: 0.442098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096850 s ] [ CPU TIME: 0.662573 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100585 s ] [ CPU TIME: 0.895871 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104291 s ] [ CPU TIME: 1.135121 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 1.548125 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112783 s ] [ CPU TIME: 1.703837 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115334 s ] [ CPU TIME: 1.874805 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117758 s ] [ CPU TIME: 2.036798 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122551 s ] [ CPU TIME: 2.361274 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129690 s ] [ CPU TIME: 2.844820 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020241 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131003 s ] [ CPU TIME: 2.933300 s ] <<<<< .. + +* mo_num 128 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199424 s ] [ CPU TIME: 7.613036 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200035 s ] [ CPU TIME: 7.656914 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200649 s ] [ CPU TIME: 7.699996 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215101 s ] [ CPU TIME: 8.722841 s ] <<<<< .. + + AO map initialized : 43398586 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217863 s ] [ CPU TIME: 8.918212 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218679 s ] [ CPU TIME: 8.976218 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 242.481685638428 MB + Number of AO integrals : 21361807 + cpu time : 422.209568000000 s + wall time : 7.28823399543762 s ( x 57.9302981029835 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.294659 GB ] [ VIRT MEM : 5.512177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.588769 s ] [ CPU TIME: 437.032300 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.595788 s ] [ CPU TIME: 437.513400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.596164 s ] [ CPU TIME: 437.540040 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.740681 s ] [ CPU TIME: 446.749703 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.740952 s ] [ CPU TIME: 446.770042 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309273 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.822473 s ] [ CPU TIME: 452.611107 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.825861 s ] [ CPU TIME: 452.854520 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.826887 s ] [ CPU TIME: 452.927817 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.827493 s ] [ CPU TIME: 452.971624 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.828068 s ] [ CPU TIME: 453.012853 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.646008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.828444 s ] [ CPU TIME: 453.039584 s ] <<<<< .. + + Energy of the guess = -142.422142543338 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -151.8487513741 -9.4266088307 0.6566046460 0.0000000000 1 + 2 -153.4520690671 -1.6033176930 0.2127816077 0.0000000000 2 + 3 -153.6058708232 -0.1538017561 0.0448807619 0.0000000000 3 + 4 -153.6130488962 -0.0071780729 0.0035262703 0.0000000000 4 + 5 -153.6132110593 -0.0001621631 0.0018479341 0.0000000000 5 + 6 -153.6132311301 -0.0000200708 0.0011055876 0.0000000000 6 + 7 -153.6132389359 -0.0000078058 0.0011970329 0.0000000000 7 + 8 -153.6132612791 -0.0000223432 0.0009649054 0.0000000000 8 + 9 -153.6133098838 -0.0000486047 0.0005352164 0.0000000000 9 + 10 -153.6133101091 -0.0000002253 0.0005363683 0.5000000000 0 + 11 -153.6133102952 -0.0000001861 0.0002063569 0.2500000000 1 + 12 -153.6133104209 -0.0000001257 0.0001984711 0.1250000000 0 + 13 -153.6133105310 -0.0000001101 0.0001860019 0.0625000000 1 + 14 -153.6133106402 -0.0000001093 0.0001720884 0.0312500000 0 + 15 -153.6133107492 -0.0000001090 0.0001587198 0.0156250000 1 + 16 -153.6133103776 0.0000003717 0.0001711727 0.0312500000 0 + 17 -153.6133105145 -0.0000001370 0.0001818449 0.0156250000 1 + 18 -153.6133106446 -0.0000001300 0.0001584653 0.0078125000 0 + 19 -153.6133107650 -0.0000001204 0.0001536874 0.0039062500 1 + 20 -153.6133108745 -0.0000001095 0.0001404403 0.0019531250 0 + 21 -153.6133109728 -0.0000000983 0.0001336210 0.0009765625 1 + 22 -153.6133110605 -0.0000000877 0.0001243792 0.0004882812 0 + 23 -153.6133111386 -0.0000000780 0.0001175836 0.0002441406 1 + 24 -153.6133112078 -0.0000000693 0.0001102204 0.0001220703 0 + 25 -153.6133112692 -0.0000000614 0.0001039327 0.0000610352 1 + 26 -153.6133113237 -0.0000000544 0.0000976781 0.0000305176 0 + 27 -153.6133113719 -0.0000000482 0.0000920084 0.0000152588 1 + 28 -153.6133114147 -0.0000000427 0.0000865547 0.0000076294 0 + 29 -153.6133114525 -0.0000000379 0.0000814951 0.0000038147 1 + 30 -153.6133114861 -0.0000000336 0.0000766919 0.0000019073 0 + 31 -153.6133115158 -0.0000000297 0.0000721960 0.0000009537 1 + 32 -153.6133117469 -0.0000002310 0.0000003076 0.0000004768 2 + 33 -153.6133117469 -0.0000000000 0.0000002062 0.0000002384 0 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.314575 GB ] [ VIRT MEM : 5.646236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.814165 s ] [ CPU TIME: 1221.650386 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2641871955 + 2 -11.2634235115 + 3 -11.2631988834 + 4 -11.2624332674 + 5 -1.1729349393 + 6 -0.8804012477 + 7 -0.8743132944 + 8 -0.7111250469 + 9 -0.7064960010 + 10 -0.5488702243 + 11 -0.5229955135 + 12 -0.5159444296 + 13 -0.4745390213 + 14 -0.2325712587 + 15 0.0297318948 + 16 0.0375078878 + 17 0.0421819503 + 18 0.0442892400 + 19 0.0576282703 + 20 0.1193426434 + 21 0.1230885689 + 22 0.1291476295 + 23 0.1352229228 + 24 0.1431655656 + 25 0.1505109744 + 26 0.1505276640 + 27 0.1584479022 + 28 0.1597059383 + 29 0.1667736630 + 30 0.1684044078 + 31 0.1773880410 + 32 0.1918527010 + 33 0.2546286262 + 34 0.2590926848 + 35 0.2662764916 + 36 0.3191660507 + 37 0.3319986755 + 38 0.3334230714 + 39 0.3360668295 + 40 0.3729027166 + 41 0.3886590897 + 42 0.4182300606 + 43 0.4192350700 + 44 0.4214253835 + 45 0.4293817033 + 46 0.4544477435 + 47 0.4586299761 + 48 0.4721669598 + 49 0.4868242899 + 50 0.5282665080 + 51 0.5293704882 + 52 0.5553784289 + 53 0.5561735789 + 54 0.5858101397 + 55 0.5868422311 + 56 0.6266056496 + 57 0.6352495224 + 58 0.6363250661 + 59 0.6395659967 + 60 0.6605611967 + 61 0.6649146149 + 62 0.6687456248 + 63 0.6944769575 + 64 0.7045363680 + 65 0.7224508638 + 66 0.7655212294 + 67 0.7664267850 + 68 0.8409711870 + 69 0.8463224198 + 70 0.8502222151 + 71 0.8525262570 + 72 0.8634575017 + 73 0.9012305002 + 74 1.0263844952 + 75 1.0288317787 + 76 1.0305261282 + 77 1.0629175355 + 78 1.0698175258 + 79 1.0973443445 + 80 1.1003026068 + 81 1.1098700948 + 82 1.1941226117 + 83 1.2853530951 + 84 1.3012357398 + 85 1.3564130870 + 86 1.3852434099 + 87 1.4360263455 + 88 1.4748601898 + 89 1.5034893952 + 90 1.5080431046 + 91 1.5720019114 + 92 1.6315669441 + 93 1.6317225673 + 94 1.6331968328 + 95 1.7230358640 + 96 1.7242324903 + 97 1.7269542835 + 98 1.7319281940 + 99 1.7325086486 + 100 1.8510434394 + 101 1.8555471223 + 102 1.8807754875 + 103 1.8816520738 + 104 1.9243560450 + 105 2.0300389817 + 106 2.0374574988 + 107 2.0379864830 + 108 2.1236841213 + 109 2.2197285043 + 110 2.2622303307 + 111 2.2729273276 + 112 2.2749468777 + 113 2.2867641984 + 114 2.3202788958 + 115 2.3242008474 + 116 2.3728115642 + 117 2.6220786978 + 118 2.7075491305 + 119 2.7314476679 + 120 2.7363382544 + 121 2.7617206641 + 122 2.8103893023 + 123 2.8200159263 + 124 3.0199226750 + 125 3.4449564996 + 126 3.6386699516 + 127 3.6455330522 + 128 4.4450398843 +======== ================ + + +.. >>>>> [ RES MEM : 0.314976 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.820799 s ] [ CPU TIME: 1222.103159 s ] <<<<< .. + +* SCF energy -153.6133117468606 + +.. >>>>> [ RES MEM : 0.315048 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.035561 s ] [ CPU TIME: 1236.082312 s ] <<<<< .. + +Wall time: 0:00:30 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fc.out new file mode 100644 index 0000000..9294ca4 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fci.out new file mode 100644 index 0000000..34104cf --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.fci.out @@ -0,0 +1,4430 @@ +Date: 05/03/2021 10:36:41 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001857 s ] [ CPU TIME: 1.276384 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021455 s ] [ CPU TIME: 2.176315 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031714 s ] [ CPU TIME: 2.655079 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033086 s ] [ CPU TIME: 2.719410 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051824 s ] [ CPU TIME: 3.589392 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054889 s ] [ CPU TIME: 3.741854 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061358 s ] [ CPU TIME: 3.996961 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067318 s ] [ CPU TIME: 4.233098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070735 s ] [ CPU TIME: 4.402993 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071763 s ] [ CPU TIME: 4.457128 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207706 s ] [ CPU TIME: 10.544918 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036602 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210557 s ] [ CPU TIME: 10.706649 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213871 s ] [ CPU TIME: 10.894576 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216562 s ] [ CPU TIME: 11.049579 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7398.28274536133 MB + Number of AO integrals : 625408134 + cpu time : 7807.86964700000 s + wall time : 124.439671993256 s ( x 62.7442159074734 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.373203 GB ] [ VIRT MEM : 12.836151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.672744 s ] [ CPU TIME: 7814.802542 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 26.87500 % in 67.1054048538208 s 7387.88675689697 MB + 45.31250 % in 119.321846008301 s 7423.36477661133 MB + 70.31250 % in 156.764096975327 s 7385.08980178833 MB + 92.50000 % in 194.668509006500 s 7370.54760360718 MB + Molecular integrals provided: + Size of MO map 7358.41900253296 MB + Number of MO integrals: 385054446 + cpu time : 13509.7389820000 s + wall time : 206.463656902313 s ( x 65.4339808985948 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.977887 s ] [ CPU TIME: 21322.214214 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.979348 s ] [ CPU TIME: 21322.306513 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.982007 s ] [ CPU TIME: 21322.474616 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.982543 s ] [ CPU TIME: 21322.509144 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393784 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.005309 s ] [ CPU TIME: 21323.947202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.023662 s ] [ CPU TIME: 21325.122231 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.024298 s ] [ CPU TIME: 21325.167157 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.861191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.025200 s ] [ CPU TIME: 21325.230136 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.028521 s ] [ CPU TIME: 21325.460892 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.029111 s ] [ CPU TIME: 21325.502279 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.030409 s ] [ CPU TIME: 21325.592081 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.030987 s ] [ CPU TIME: 21325.632168 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.261864 s ] [ CPU TIME: 21406.335453 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.264112 s ] [ CPU TIME: 21406.336461 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.298556 s ] [ CPU TIME: 21408.601415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.299438 s ] [ CPU TIME: 21408.661832 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.313490 s ] [ CPU TIME: 21409.628226 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.315371 s ] [ CPU TIME: 21409.758452 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.400340 s ] [ CPU TIME: 21415.688989 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.400982 s ] [ CPU TIME: 21415.734238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.401981 s ] [ CPU TIME: 21415.803444 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.402818 s ] [ CPU TIME: 21415.861394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.403087 s ] [ CPU TIME: 21415.880666 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.403900 s ] [ CPU TIME: 21415.936676 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.415172 s ] [ CPU TIME: 21416.721474 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.415791 s ] [ CPU TIME: 21416.764618 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.416770 s ] [ CPU TIME: 21416.819414 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.418230 s ] [ CPU TIME: 21416.920197 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.421285 s ] [ CPU TIME: 21417.131332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.603249 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.421811 s ] [ CPU TIME: 21417.168153 s ] <<<<< .. + +* Energy of state 1 -153.6382040455225 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.545795 s ] [ CPU TIME: 21425.800738 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.546495 s ] [ CPU TIME: 21425.850063 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.548470 s ] [ CPU TIME: 21425.988007 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.548825 s ] [ CPU TIME: 21426.013374 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.549097 s ] [ CPU TIME: 21426.032870 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6382040455225 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.604927 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.613568 s ] [ CPU TIME: 21429.832528 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.952045 s ] [ CPU TIME: 21457.559718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.960326 s ] [ CPU TIME: 21458.134400 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 6 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.022914 s ] [ CPU TIME: 21462.478448 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1186098517014242E-10 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.63820405 +# PT2 -0.71995130 0.00000000 +# rPT2 -0.54873785 0.00000000 +# +# E+PT2 -154.35815535 0.00000000 +# E+rPT2 -154.18694189 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.638204045523 + Variance = 2.41062711421166 + PT norm = 0.558581420662800 + PT2 = -0.719951299857196 + rPT2 = -0.548737846487601 + E+PT2 = -154.358155345380 +/- 0.000000000000000E+000 + E+rPT2 = -154.186941892010 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.024580 s ] [ CPU TIME: 21462.595180 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.967373529473 + Vee = 149.147000072926 + Vecp = 0.000000000000000E+000 + T = 153.313823250287 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.057804 s ] [ CPU TIME: 21464.884709 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.060645 s ] [ CPU TIME: 21465.076876 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.063438 s ] [ CPU TIME: 21465.265076 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.675381 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.111518 s ] [ CPU TIME: 21468.561721 s ] <<<<< .. + +* Energy of state 1 -153.6512601414872 +* S^2 of state 1 0.2849760020110906E-26 +* Saved determinants 6 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.208280 s ] [ CPU TIME: 21475.207278 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.208565 s ] [ CPU TIME: 21475.227724 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6512601414872 + +.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.218368 s ] [ CPU TIME: 21475.901839 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.218648 s ] [ CPU TIME: 21475.921810 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 6 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4104359306395054E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2926575450 0.631E-01 2.4061523098 0.2378047511 6.1508 + 5 -154.3459313835 0.00 2.3886917476 0.2843107805 6.1509 +========== ================= =========== =============== =============== ================= + n_d = 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.404383 s ] [ CPU TIME: 21523.292917 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.404659 s ] [ CPU TIME: 21523.312628 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2356924079904221E-01 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65126014 +# PT2 -0.69467124 0.00000000 +# rPT2 -0.54089030 0.00000000 +# +# E+PT2 -154.34593138 0.00000000 +# E+rPT2 -154.19215044 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 2.849760020110906E-027 + E = -153.651260141487 + Variance = 2.38869174755711 + PT norm = 0.533208008703578 + PT2 = -0.694671242007203 + rPT2 = -0.540890298929107 + E+PT2 = -154.345931383494 +/- 0.000000000000000E+000 + E+rPT2 = -154.192150440416 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.912624782648 + Vee = 149.078073874074 + Vecp = 0.000000000000000E+000 + T = 153.314944606349 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5487 -154.55114837 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.690926 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.468756 s ] [ CPU TIME: 21527.613706 s ] <<<<< .. + +* Energy of state 1 -153.6546101101362 +* S^2 of state 1 -0.3181527813775243E-19 +* Saved determinants 14 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.551926 s ] [ CPU TIME: 21533.208505 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.552198 s ] [ CPU TIME: 21533.227771 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6546101101362 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.556424 s ] [ CPU TIME: 21533.513600 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.556764 s ] [ CPU TIME: 21533.536676 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 14 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4123394854366779E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2663588114 0.906E-01 2.3273734655 0.2244180883 6.6301 + 13 -154.3432181395 0.00 2.3825613416 0.2792240871 6.6304 +========== ================= =========== =============== =============== ================= + n_d = 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.204577 s ] [ CPU TIME: 21623.885155 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.204876 s ] [ CPU TIME: 21623.905548 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2957606971688716E-01 + +Summary at N_det = 14 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65461011 +# PT2 -0.68860803 0.00000000 +# rPT2 -0.53830133 0.00000000 +# +# E+PT2 -154.34321814 0.00000000 +# E+rPT2 -154.19291144 0.00000000 +# ============ ============================= + + N_det = 14 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = -3.181527813775243E-020 + E = -153.654610110136 + Variance = 2.38256134158664 + PT norm = 0.528416584768195 + PT2 = -0.688608029354076 + rPT2 = -0.538301331503000 + E+PT2 = -154.343218139490 +/- 0.000000000000000E+000 + E+rPT2 = -154.192911441639 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.915004150704 + Vee = 149.073467685706 + Vecp = 0.000000000000000E+000 + T = 153.318580194124 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5409 -154.35113976 + -0.5487 -154.51264433 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.691578 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.256052 s ] [ CPU TIME: 21627.278597 s ] <<<<< .. + +* Energy of state 1 -153.6585525894803 +* S^2 of state 1 0.3646475944331797E-19 +* Saved determinants 29 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.342505 s ] [ CPU TIME: 21633.176391 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.342807 s ] [ CPU TIME: 21633.197776 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6585525894803 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.347030 s ] [ CPU TIME: 21633.492400 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.347308 s ] [ CPU TIME: 21633.512546 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 29 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4159086506813765E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2585209548 0.963E-01 2.2595227232 0.2181099429 7.0264 + 28 -154.3400382353 0.00 2.3760739991 0.2701906731 7.4194 +========== ================= =========== =============== =============== ================= + n_d = 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.791255 s ] [ CPU TIME: 21808.692560 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.791531 s ] [ CPU TIME: 21808.711997 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3654086667021068E-01 + +Summary at N_det = 29 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65855259 +# PT2 -0.68148565 0.00000000 +# rPT2 -0.53652232 0.00000000 +# +# E+PT2 -154.34003824 0.00000000 +# E+rPT2 -154.19507491 0.00000000 +# ============ ============================= + + N_det = 29 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = 3.646475944331797E-020 + E = -153.658552589480 + Variance = 2.37607399914073 + PT norm = 0.519798685184848 + PT2 = -0.681485645800429 + rPT2 = -0.536522319225140 + E+PT2 = -154.340038235281 +/- 0.000000000000000E+000 + E+rPT2 = -154.195074908705 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.898085553965 + Vee = 149.051901195244 + Vecp = 0.000000000000000E+000 + T = 153.319285608503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5383 -154.84754279 + -0.5409 -154.53931215 + -0.5487 -154.53492911 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.692188 GB ] [ VIRT MEM : 24.281971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.853321 s ] [ CPU TIME: 21812.830109 s ] <<<<< .. + +* Energy of state 1 -153.6660583370003 +* S^2 of state 1 0.3815982850581289E-19 +* Saved determinants 61 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 36 +* Number of unique alpha determinants 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.919304 s ] [ CPU TIME: 21817.334812 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.919587 s ] [ CPU TIME: 21817.355416 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6660583370003 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.925785 s ] [ CPU TIME: 21817.787712 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.926062 s ] [ CPU TIME: 21817.807635 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 61 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4235228698700667E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2650484914 0.872E-01 2.3016925286 0.2126909597 12.2288 + 60 -154.3375407495 0.00 2.3656801514 0.2616783938 12.2297 +========== ================= =========== =============== =============== ================= + n_d = 61 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.267224 s ] [ CPU TIME: 22314.526687 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.267523 s ] [ CPU TIME: 22314.549309 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4973377587671176E-01 + +Summary at N_det = 61 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66605834 +# PT2 -0.67148241 0.00000000 +# rPT2 -0.53221361 0.00000000 +# +# E+PT2 -154.33754075 0.00000000 +# E+rPT2 -154.19827195 0.00000000 +# ============ ============================= + + N_det = 61 + N_states = 1 + N_sop = 22 + + * State 1 + < S^2 > = 3.815982850581289E-020 + E = -153.666058337000 + Variance = 2.36568015135584 + PT norm = 0.511545104317638 + PT2 = -0.671482412498513 + rPT2 = -0.532213609921620 + E+PT2 = -154.337540749499 +/- 0.000000000000000E+000 + E+rPT2 = -154.198271946922 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.905423516025 + Vee = 149.041733952518 + Vecp = 0.000000000000000E+000 + T = 153.329285065770 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5365 -154.59317147 + -0.5383 -154.65334827 + -0.5409 -154.59136935 + -0.5487 -154.55700158 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.702579 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.369936 s ] [ CPU TIME: 22321.750144 s ] <<<<< .. + +* Energy of state 1 -153.6751913255035 +* S^2 of state 1 -0.7316082114823463E-19 +* Saved determinants 123 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 70 +* Number of unique alpha determinants 70 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.451463 s ] [ CPU TIME: 22327.371975 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.451754 s ] [ CPU TIME: 22327.393035 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6751913255035 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.456900 s ] [ CPU TIME: 22327.756917 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.457170 s ] [ CPU TIME: 22327.776551 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4382754195481539E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2294174137 0.123 2.2146255687 0.1913475975 16.2131 + 4 -154.2559819994 0.873E-01 2.2462012932 0.2067127424 17.9705 + 121 -154.3313672884 0.00 2.3471148291 0.2490055623 17.9722 +========== ================= =========== =============== =============== ================= + n_d = 123 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.483115 s ] [ CPU TIME: 23363.399060 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.483389 s ] [ CPU TIME: 23363.416568 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6577317171723726E-01 + +Summary at N_det = 123 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67519133 +# PT2 -0.65617596 0.00000000 +# rPT2 -0.52535872 0.00000000 +# +# E+PT2 -154.33136729 0.00000000 +# E+rPT2 -154.20055004 0.00000000 +# ============ ============================= + + N_det = 123 + N_states = 1 + N_sop = 43 + + * State 1 + < S^2 > = -7.316082114823463E-020 + E = -153.675191325503 + Variance = 2.34711482911660 + PT norm = 0.499004571451154 + PT2 = -0.656175962848562 + rPT2 = -0.525358719479938 + E+PT2 = -154.331367288352 +/- 0.000000000000000E+000 + E+rPT2 = -154.200550044983 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.894589664368 + Vee = 149.016488120204 + Vecp = 0.000000000000000E+000 + T = 153.334564057924 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5322 -154.37514345 + -0.5365 -154.45086054 + -0.5383 -154.49929094 + -0.5409 -154.50217513 + -0.5487 -154.51775507 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.720150 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.619617 s ] [ CPU TIME: 23372.178266 s ] <<<<< .. + +* Energy of state 1 -153.6871583870783 +* S^2 of state 1 -0.1718272580183249E-19 +* Saved determinants 251 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 127 +* Number of unique alpha determinants 127 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.689247 s ] [ CPU TIME: 23376.711223 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.689531 s ] [ CPU TIME: 23376.731564 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6871583870783 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.695438 s ] [ CPU TIME: 23377.137592 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.695731 s ] [ CPU TIME: 23377.157747 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 251 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4687322963029146E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2491994214 0.929E-01 2.2126829687 0.1919098024 22.7956 + 135 -154.3234232062 0.339E-02 2.3230819034 0.2345057698 24.0131 + 146 -154.3228548545 0.329E-02 2.3222769137 0.2341352789 25.5146 + 176 -154.3243754738 0.277E-02 2.3229637753 0.2351878576 26.5786 + 186 -154.3246585823 0.262E-02 2.3224414229 0.2354419768 27.6031 + 195 -154.3235767700 0.281E-02 2.3204383052 0.2348679149 28.7862 + 198 -154.3236686567 0.277E-02 2.3203293616 0.2349443779 29.9439 + 206 -154.3241771670 0.268E-02 2.3221441430 0.2351511066 31.5983 + 235 -154.3238680984 0.266E-02 2.3225065677 0.2349294240 32.9293 + 245 -154.3253543385 0.00 2.3229456864 0.2359283842 33.0423 +========== ================= =========== =============== =============== ================= + n_d = 251 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.765628 s ] [ CPU TIME: 25548.850196 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.765880 s ] [ CPU TIME: 25548.865820 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8659519000690946E-01 + +Summary at N_det = 251 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68715839 +# PT2 -0.63819595 0.00000000 +# rPT2 -0.51636969 0.00000000 +# +# E+PT2 -154.32535434 0.00000000 +# E+rPT2 -154.20352807 0.00000000 +# ============ ============================= + + N_det = 251 + N_states = 1 + N_sop = 80 + + * State 1 + < S^2 > = -1.718272580183249E-020 + E = -153.687158387078 + Variance = 2.32294568640372 + PT norm = 0.485724597054136 + PT2 = -0.638195951375307 + rPT2 = -0.516369685770243 + E+PT2 = -154.325354338454 +/- 0.000000000000000E+000 + E+rPT2 = -154.203528072849 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.875364146845 + Vee = 148.979333497055 + Vecp = 0.000000000000000E+000 + T = 153.340526101975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5254 -154.37459911 + -0.5322 -154.37482002 + -0.5365 -154.41020799 + -0.5383 -154.44022606 + -0.5409 -154.44963684 + -0.5487 -154.47249446 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.068343 s ] [ CPU TIME: 25569.169149 s ] <<<<< .. + +* Energy of state 1 -153.7029724897407 +* S^2 of state 1 0.1948674187386705E-18 +* Saved determinants 508 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 214 +* Number of unique alpha determinants 214 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.149082 s ] [ CPU TIME: 25574.072439 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.149361 s ] [ CPU TIME: 25574.092850 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7029724897407 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.155611 s ] [ CPU TIME: 25574.528435 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.155877 s ] [ CPU TIME: 25574.547452 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 507 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5298837233334780E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2458001812 0.878E-01 2.2095387689 0.1783956233 36.5150 + 236 -154.3163419578 0.284E-02 2.2820422913 0.2200540170 37.6063 + 250 -154.3166507340 0.268E-02 2.2815391974 0.2203045218 38.6509 + 261 -154.3167917476 0.263E-02 2.2831547129 0.2202087600 39.7299 + 266 -154.3168869369 0.259E-02 2.2829649339 0.2202899359 41.1921 + 281 -154.3158186890 0.264E-02 2.2822304199 0.2196212689 42.7709 + 298 -154.3150223335 0.273E-02 2.2837380095 0.2189034001 44.4769 + 310 -154.3152868555 0.262E-02 2.2833246081 0.2191211001 46.2199 + 332 -154.3160201791 0.247E-02 2.2841394950 0.2195438012 47.3179 + 334 -154.3160551231 0.246E-02 2.2840731416 0.2195736426 48.5869 + 340 -154.3158004342 0.244E-02 2.2837666804 0.2194026562 49.7461 + 343 -154.3158533967 0.242E-02 2.2836730226 0.2194474783 51.6389 + 374 -154.3157113663 0.229E-02 2.2842787582 0.2192938377 53.1671 + 380 -154.3156108644 0.233E-02 2.2845631871 0.2192281785 54.2923 + 384 -154.3156759160 0.230E-02 2.2844433464 0.2192833779 56.4199 + 409 -154.3160568870 0.227E-02 2.2851048034 0.2195166836 57.8509 + 413 -154.3163817509 0.226E-02 2.2863732862 0.2196336554 60.7558 + 456 -154.3167667676 0.209E-02 2.2860170151 0.2199024844 62.4692 + 482 -154.3172465634 0.199E-02 2.2863478768 0.2201963550 63.6731 + 487 -154.3175359371 0.199E-02 2.2867512236 0.2203859788 64.8316 + 500 -154.3181318476 0.00 2.2883826234 0.2204457862 64.8687 +========== ================= =========== =============== =============== ================= + n_d = 508 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.052741 s ] [ CPU TIME: 30042.524140 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.053025 s ] [ CPU TIME: 30042.541919 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1138659205842310 + +Summary at N_det = 508 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70297249 +# PT2 -0.61515936 0.00000000 +# rPT2 -0.50404480 0.00000000 +# +# E+PT2 -154.31813185 0.00000000 +# E+rPT2 -154.20701729 0.00000000 +# ============ ============================= + + N_det = 508 + N_states = 1 + N_sop = 154 + + * State 1 + < S^2 > = 1.948674187386705E-019 + E = -153.702972489741 + Variance = 2.28838262338818 + PT norm = 0.469516545151627 + PT2 = -0.615159357887626 + rPT2 = -0.504044804659086 + E+PT2 = -154.318131847628 +/- 0.000000000000000E+000 + E+rPT2 = -154.207017294400 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.862530565823 + Vee = 148.944543046594 + Vecp = 0.000000000000000E+000 + T = 153.346668868752 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5164 -154.34971433 + -0.5254 -154.35941562 + -0.5322 -154.36383106 + -0.5365 -154.38422201 + -0.5383 -154.40367822 + -0.5409 -154.41264982 + -0.5487 -154.43233431 + =========== =================== + +* Number of unique alpha determinants 382 +* Number of unique beta determinants 382 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.112639 s ] [ CPU TIME: 30046.129544 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.113444 s ] [ CPU TIME: 30046.184650 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.114059 s ] [ CPU TIME: 30046.226216 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.114339 s ] [ CPU TIME: 30046.245463 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1017 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3218185156583786E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7029767019 0.000004 0.119E-01 + 2 -153.7225287557 0.000010 0.396E-03 + 3 -153.7226909982 0.000001 0.733E-04 + 4 -153.7227122002 0.000001 0.713E-05 + 5 -153.7227155198 0.000000 0.170E-06 + 6 -153.7227157199 0.000000 0.405E-08 + 7 -153.7227157249 0.000000 0.597E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.168983 s ] [ CPU TIME: 30049.972964 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.169289 s ] [ CPU TIME: 30049.994623 s ] <<<<< .. + +* Energy of state 1 -153.7227157249308 +* S^2 of state 1 0.3590274663830660E-10 +* Saved determinants 1017 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.262606 s ] [ CPU TIME: 30055.071675 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.262876 s ] [ CPU TIME: 30055.090858 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7227157249308 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.269214 s ] [ CPU TIME: 30055.526519 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.269527 s ] [ CPU TIME: 30055.548571 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1017 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6509976681321859E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2216249236 0.106 2.1270507351 0.1577385098 61.8918 + 400 -154.3068876238 0.220E-02 2.2397157520 0.2012452253 63.2126 + 407 -154.3069955097 0.217E-02 2.2393917539 0.2013487827 64.9446 + 420 -154.3071942595 0.222E-02 2.2398852750 0.2014986160 66.0966 + 434 -154.3077382953 0.218E-02 2.2408400813 0.2017942621 68.7375 + 461 -154.3080696681 0.205E-02 2.2409134471 0.2019964582 71.4486 + 489 -154.3085843736 0.197E-02 2.2415363848 0.2022720575 73.0016 + 498 -154.3086670731 0.193E-02 2.2411630328 0.2023623158 76.8927 + 518 -154.3084414961 0.188E-02 2.2413251964 0.2022007000 78.3442 + 523 -154.3084866101 0.186E-02 2.2411297124 0.2022491287 79.6274 + 537 -154.3079569575 0.186E-02 2.2411601106 0.2018761823 80.6966 + 569 -154.3082495948 0.175E-02 2.2400194407 0.2021793198 82.1656 + 578 -154.3077224095 0.176E-02 2.2399506255 0.2018002717 83.2186 + 588 -154.3078148926 0.173E-02 2.2396262539 0.2018932321 86.5176 + 608 -154.3079907322 0.167E-02 2.2390095210 0.2020699793 87.6496 + 616 -154.3080578709 0.165E-02 2.2387740412 0.2021374646 88.6939 + 631 -154.3085168965 0.165E-02 2.2391253343 0.2024461697 92.1116 + 653 -154.3085059660 0.160E-02 2.2385343255 0.2024815829 94.0277 + 684 -154.3086921207 0.153E-02 2.2384792056 0.2025995035 95.2237 + 687 -154.3085707448 0.153E-02 2.2392503591 0.2024616376 96.2358 + 695 -154.3088431228 0.153E-02 2.2400180015 0.2025853784 99.6446 + 722 -154.3090045728 0.147E-02 2.2393022237 0.2027604284 101.9256 + 728 -154.3090700442 0.146E-02 2.2401424512 0.2027189236 102.9906 + 761 -154.3092141409 0.145E-02 2.2415346955 0.2026879136 103.9971 + 768 -154.3092501095 0.144E-02 2.2413464145 0.2027296441 105.5464 + 770 -154.3092602662 0.144E-02 2.2412932486 0.2027414277 106.6705 + 784 -154.3094888985 0.144E-02 2.2415984212 0.2028835217 107.8256 + 790 -154.3095167835 0.143E-02 2.2414410477 0.2029168090 110.2636 + 825 -154.3095496847 0.138E-02 2.2405738143 0.2030108181 111.3896 + 830 -154.3095714361 0.137E-02 2.2404551623 0.2030364538 114.1057 + 852 -154.3094468902 0.134E-02 2.2404788444 0.2029460864 115.4818 + 860 -154.3097292334 0.135E-02 2.2408664058 0.2031233210 116.5250 + 877 -154.3097957444 0.133E-02 2.2404789370 0.2032036305 117.5284 + 882 -154.3098148185 0.132E-02 2.2403678182 0.2032266618 119.5386 + 907 -154.3098191896 0.128E-02 2.2400593719 0.2032502988 121.0442 + 914 -154.3098447788 0.127E-02 2.2399124654 0.2032810563 122.0726 + 926 -154.3097098288 0.127E-02 2.2394210344 0.2032270508 123.1140 + 933 -154.3097357175 0.126E-02 2.2392819087 0.2032573564 124.4174 + 939 -154.3097576005 0.125E-02 2.2391643092 0.2032829729 125.7346 + 968 -154.3098595443 0.122E-02 2.2386164628 0.2034023095 126.9519 + 988 -154.3098594740 0.119E-02 2.2384774129 0.2034074462 127.9720 + 1004 -154.3098239698 0.118E-02 2.2382317599 0.2033994138 129.1369 + 1006 -154.3107542307 0.00 2.2449107434 0.2034376405 129.2105 +========== ================= =========== =============== =============== ================= + n_d = 1017 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.534399 s ] [ CPU TIME: 39126.319892 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.534708 s ] [ CPU TIME: 39126.338634 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1474527902322880 + +Summary at N_det = 1017 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72271572 +# PT2 -0.58803851 0.00000000 +# rPT2 -0.48863230 0.00000000 +# +# E+PT2 -154.31075423 0.00000000 +# E+rPT2 -154.21134803 0.00000000 +# ============ ============================= + + N_det = 1017 + N_states = 1 + N_sop = 285 + + * State 1 + < S^2 > = 3.590274663830660E-011 + E = -153.722715724931 + Variance = 2.24491074336341 + PT norm = 0.451040619561267 + PT2 = -0.588038505814900 + rPT2 = -0.488632303019384 + E+PT2 = -154.310754230746 +/- 0.000000000000000E+000 + E+rPT2 = -154.211348027950 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.846235471202 + Vee = 148.900154194756 + Vecp = 0.000000000000000E+000 + T = 153.355019390777 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5040 -154.34864802 + -0.5164 -154.34909275 + -0.5254 -154.35401617 + -0.5322 -154.35753492 + -0.5365 -154.37008156 + -0.5383 -154.38300086 + -0.5409 -154.39008780 + =========== =================== + +* Number of unique alpha determinants 670 +* Number of unique beta determinants 670 + +.. >>>>> [ RES MEM : 17.760666 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.630649 s ] [ CPU TIME: 39132.555701 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2036 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5883868783712387E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7227417592 0.000020 0.152E-01 + 2 -153.7493274645 0.000005 0.557E-03 + 3 -153.7495405050 0.000001 0.103E-03 + 4 -153.7495833434 0.000001 0.518E-05 + 5 -153.7495876821 0.000000 0.853E-07 + 6 -153.7495877993 0.000000 0.226E-08 + 7 -153.7495878019 0.000000 0.690E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.794408 s ] [ CPU TIME: 39143.664357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.794891 s ] [ CPU TIME: 39143.697690 s ] <<<<< .. + +* Energy of state 1 -153.7495878018736 +* S^2 of state 1 0.4267437125354944E-10 +* Saved determinants 2036 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.939122 s ] [ CPU TIME: 39150.809943 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.939404 s ] [ CPU TIME: 39150.829710 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7495878018736 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.953087 s ] [ CPU TIME: 39151.753854 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.953376 s ] [ CPU TIME: 39151.774044 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 2035 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8934769947081804E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3010709694 0.467E-03 2.1815804227 0.1820005084 112.7493 + 24 -154.3014018639 0.842E-04 2.1820763150 0.1821184724 115.5020 + 27 -154.3014020647 0.763E-04 2.1819604294 0.1821264391 118.6958 +========== ================= =========== =============== =============== ================= + n_d = 2036 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.554589 s ] [ CPU TIME: 47512.591901 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.554893 s ] [ CPU TIME: 47512.610823 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1926440745494004 + +Summary at N_det = 2036 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74958780 +# PT2 -0.55181931 0.00008142 +# rPT2 -0.46680042 0.00006887 +# +# E+PT2 -154.30140711 0.00008142 +# E+rPT2 -154.21638823 0.00006887 +# ============ ============================= + + N_det = 2036 + N_states = 1 + N_sop = 537 + + * State 1 + < S^2 > = 4.267437125354944E-011 + E = -153.749587801874 + Variance = 2.18191432551686 + PT norm = 0.426768223976740 + PT2 = -0.551819306720526 + rPT2 = -0.466800424070278 + E+PT2 = -154.301407108594 +/- 8.141650202835315E-005 + E+rPT2 = -154.216388225944 +/- 6.887264945298843E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.816466210840 + Vee = 148.835163872392 + Vecp = 0.000000000000000E+000 + T = 153.363368375838 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4886 -154.32415571 + -0.5040 -154.33331622 + -0.5164 -154.33786124 + -0.5254 -154.34272909 + -0.5322 -154.34646996 + -0.5365 -154.35500989 + -0.5383 -154.36395497 + =========== =================== + +* Number of unique alpha determinants 1171 +* Number of unique beta determinants 1171 + +.. >>>>> [ RES MEM : 17.740578 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.646099 s ] [ CPU TIME: 47518.407038 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4073 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1087164878845215E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7496039720 0.000012 0.167E-01 + 2 -153.7819904622 0.000005 0.576E-03 + 3 -153.7822346254 0.000001 0.821E-04 + 4 -153.7822751987 0.000001 0.305E-05 + 5 -153.7822785505 0.000000 0.845E-07 + 6 -153.7822786600 0.000000 0.303E-08 + 7 -153.7822786637 0.000000 0.945E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.739487 GB ] [ VIRT MEM : 24.299088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.750724 s ] [ CPU TIME: 47525.673476 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.738529 GB ] [ VIRT MEM : 24.297260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.751216 s ] [ CPU TIME: 47525.709840 s ] <<<<< .. + +* Energy of state 1 -153.7822786636960 +* S^2 of state 1 0.3636044850999654E-10 +* Saved determinants 4073 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.117614 s ] [ CPU TIME: 47545.474779 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.117890 s ] [ CPU TIME: 47545.494585 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7822786636960 + +.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.130813 s ] [ CPU TIME: 47546.394029 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.131095 s ] [ CPU TIME: 47546.414187 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 4069 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1378173292800784 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2925631604 0.377E-03 2.1025051512 0.1597815671 218.7352 + 39 -154.2929011771 0.524E-04 2.1049405332 0.1598212625 223.0241 + 41 -154.2929050602 0.529E-04 2.1048848543 0.1598252946 225.3017 +========== ================= =========== =============== =============== ================= + n_d = 4073 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.380471 s ] [ CPU TIME: 63534.085778 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.380777 s ] [ CPU TIME: 63534.105984 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2465612162659949 + +Summary at N_det = 4073 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78227866 +# PT2 -0.51062640 0.00005288 +# rPT2 -0.44026148 0.00004560 +# +# E+PT2 -154.29290506 0.00005288 +# E+rPT2 -154.22254014 0.00004560 +# ============ ============================= + + N_det = 4073 + N_states = 1 + N_sop = 1007 + + * State 1 + < S^2 > = 3.636044850999654E-011 + E = -153.782278663696 + Variance = 2.10488485433959 + PT norm = 0.399781558664224 + PT2 = -0.510626396551207 + rPT2 = -0.440261476368457 + E+PT2 = -154.292905060247 +/- 5.288367532683811E-005 + E+rPT2 = -154.222540140064 +/- 4.559624244346918E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.826785955841 + Vee = 148.788581758822 + Vecp = 0.000000000000000E+000 + T = 153.387579372586 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4668 -154.32459584 + -0.4886 -154.32441174 + -0.5040 -154.32878458 + -0.5164 -154.33214857 + -0.5254 -154.33580138 + -0.5322 -154.33886015 + -0.5365 -154.34476285 + =========== =================== + +* Number of unique alpha determinants 2042 +* Number of unique beta determinants 2042 + +.. >>>>> [ RES MEM : 17.838955 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.505810 s ] [ CPU TIME: 63542.285001 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8152 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2025602385401726E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7823025827 0.000016 0.186E-01 + 2 -153.8242242121 0.000004 0.713E-03 + 3 -153.8245583030 0.000001 0.914E-04 + 4 -153.8246131946 0.000001 0.306E-05 + 5 -153.8246169323 0.000000 0.905E-07 + 6 -153.8246170643 0.000000 0.328E-08 + 7 -153.8246170689 0.000000 0.161E-09 + 8 -153.8246170691 0.000000 0.643E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.849079 GB ] [ VIRT MEM : 24.400585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.775944 s ] [ CPU TIME: 63561.395860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.847046 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.776580 s ] [ CPU TIME: 63561.441879 s ] <<<<< .. + +* Energy of state 1 -153.8246170690770 +* S^2 of state 1 0.5471732595380925E-11 +* Saved determinants 8152 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.190860 s ] [ CPU TIME: 63578.448052 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.191163 s ] [ CPU TIME: 63578.470781 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8246170690770 + +.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.203493 s ] [ CPU TIME: 63579.353905 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.203812 s ] [ CPU TIME: 63579.376967 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* Number of tasks 8142 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2348750842362642 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2855013826 0.521E-03 1.9959925788 0.1359047024 430.8259 + 65 -154.2851393647 0.463E-04 1.9936109434 0.1358560811 439.0015 + 68 -154.2851406376 0.442E-04 1.9936044105 0.1358572734 440.3964 + 69 -154.2851440518 0.437E-04 1.9936063926 0.1358583637 448.5296 +========== ================= =========== =============== =============== ================= + n_d = 8152 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.791925 s ] [ CPU TIME: 95718.503235 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.792228 s ] [ CPU TIME: 95718.525897 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3149641195836729 + +Summary at N_det = 8152 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82461707 +# PT2 -0.46052306 0.00004699 +# rPT2 -0.40544177 0.00004137 +# +# E+PT2 -154.28514013 0.00004699 +# E+rPT2 -154.23005884 0.00004137 +# ============ ============================= + + N_det = 8152 + N_states = 1 + N_sop = 1931 + + * State 1 + < S^2 > = 5.471732595380925E-012 + E = -153.824617069077 + Variance = 1.99364667745384 + PT norm = 0.368585127746002 + PT2 = -0.460523058707699 + rPT2 = -0.405441768684470 + E+PT2 = -154.285140127785 +/- 4.699219518330919E-005 + E+rPT2 = -154.230058837761 +/- 4.137164984300970E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.831329851062 + Vee = 148.720085922597 + Vecp = 0.000000000000000E+000 + T = 153.418280698651 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4403 -154.31760679 + -0.4668 -154.32031787 + -0.4886 -154.32147511 + -0.5040 -154.32437313 + -0.5164 -154.32695352 + -0.5254 -154.32972445 + -0.5322 -154.33215923 + =========== =================== + +* Number of unique alpha determinants 3623 +* Number of unique beta determinants 3623 + +.. >>>>> [ RES MEM : 18.048893 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.979998 s ] [ CPU TIME: 95731.869603 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16307 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3828607499599457E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8246298988 0.000008 0.205E-01 + 2 -153.8750019542 0.000003 0.878E-03 + 3 -153.8754166494 0.000001 0.814E-04 + 4 -153.8754822476 0.000000 0.225E-05 + 5 -153.8754854365 0.000000 0.710E-07 + 6 -153.8754855487 0.000000 0.241E-08 + 7 -153.8754855524 0.000000 0.824E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.065750 GB ] [ VIRT MEM : 24.583191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.664783 s ] [ CPU TIME: 95781.047357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.059956 GB ] [ VIRT MEM : 24.572243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.665941 s ] [ CPU TIME: 95781.131293 s ] <<<<< .. + +* Energy of state 1 -153.8754855524147 +* S^2 of state 1 0.8865600302686606E-11 +* Saved determinants 16307 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.296208 s ] [ CPU TIME: 95805.815870 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.296534 s ] [ CPU TIME: 95805.839966 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8754855524147 + +.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.309324 s ] [ CPU TIME: 95806.744362 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.309636 s ] [ CPU TIME: 95806.767230 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 16661 +* Number of fragmented tasks 369 +* Number of threads for PT2 72 +* Memory (Gb) 0.4289557890594006 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2779869415 0.837E-03 1.8431146986 0.1108206067 442.9356 + 29 -154.2791581364 0.203E-03 1.8494117949 0.1110571515 466.8305 + 32 -154.2791943411 0.196E-03 1.8495971060 0.1110629983 492.8434 + 34 -154.2792208385 0.181E-03 1.8500388838 0.1110573132 516.0208 +========== ================= =========== =============== =============== ================= + n_d = 16307 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.544146 s ] [ CPU TIME: 132831.946777 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.544525 s ] [ CPU TIME: 132831.974524 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3950340754281383 + +Summary at N_det = 16307 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87548555 +# PT2 -0.40373529 0.00018100 +# rPT2 -0.36337935 0.00016291 +# +# E+PT2 -154.27922084 0.00018100 +# E+rPT2 -154.23886490 0.00016291 +# ============ ============================= + + N_det = 16307 + N_states = 1 + N_sop = 3773 + + * State 1 + < S^2 > = 8.865600302686606E-012 + E = -153.875485552415 + Variance = 1.85003888381648 + PT norm = 0.333252626690666 + PT2 = -0.403735286104124 + rPT2 = -0.363379351639999 + E+PT2 = -154.279220838519 +/- 1.810042897368837E-004 + E+rPT2 = -154.238864904055 +/- 1.629117486443436E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.844679848856 + Vee = 148.639082514786 + Vecp = 0.000000000000000E+000 + T = 153.461765620918 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4054 -154.31494096 + -0.4403 -154.31602369 + -0.4668 -154.31776502 + -0.4886 -154.31892307 + -0.5040 -154.32095996 + -0.5164 -154.32289919 + -0.5254 -154.32497406 + =========== =================== + +* Number of unique alpha determinants 6500 +* Number of unique beta determinants 6500 + +.. >>>>> [ RES MEM : 18.233124 GB ] [ VIRT MEM : 24.690857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.969939 s ] [ CPU TIME: 132862.320467 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 32619 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7304823771119118E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8754912835 0.000003 0.211E-01 + 2 -153.9331002351 0.000003 0.917E-03 + 3 -153.9335830281 0.000001 0.736E-04 + 4 -153.9336527632 0.000000 0.264E-05 + 5 -153.9336562511 0.000000 0.888E-07 + 6 -153.9336564000 0.000000 0.303E-08 + 7 -153.9336564048 0.000000 0.776E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.264645 GB ] [ VIRT MEM : 24.731380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.430665 s ] [ CPU TIME: 133039.045107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.252110 GB ] [ VIRT MEM : 24.708450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.432787 s ] [ CPU TIME: 133039.198151 s ] <<<<< .. + +* Energy of state 1 -153.9336564048083 +* S^2 of state 1 0.5187640457090197E-11 +* Saved determinants 32619 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.491054 s ] [ CPU TIME: 133076.075634 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.491415 s ] [ CPU TIME: 133076.102158 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9336564048083 + +.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.514283 s ] [ CPU TIME: 133077.720207 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.514632 s ] [ CPU TIME: 133077.745725 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 41832 +* Number of fragmented tasks 8083 +* Number of threads for PT2 72 +* Memory (Gb) 0.8171640208736062 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2771681296 0.536E-03 1.6822650625 0.0870837353 475.2616 + 19 -154.2765507026 0.257E-03 1.6776639940 0.0870108409 492.2415 + 20 -154.2765122789 0.247E-03 1.6774408464 0.0870011396 507.2879 + 21 -154.2765118673 0.235E-03 1.6772849418 0.0870101464 521.3287 +========== ================= =========== =============== =============== ================= + n_d = 32619 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.064811 s ] [ CPU TIME: 170494.992072 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.065171 s ] [ CPU TIME: 170495.018356 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4836632120685790 + +Summary at N_det = 32619 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.93365640 +# PT2 -0.34285546 0.00023460 +# rPT2 -0.31541146 0.00021583 +# +# E+PT2 -154.27651187 0.00023460 +# E+rPT2 -154.24906787 0.00021583 +# ============ ============================= + + N_det = 32619 + N_states = 1 + N_sop = 7197 + + * State 1 + < S^2 > = 5.187640457090197E-012 + E = -153.933656404808 + Variance = 1.67728494176487 + PT norm = 0.294974823410153 + PT2 = -0.342855462532418 + rPT2 = -0.315411464790312 + E+PT2 = -154.276511867341 +/- 2.346049373353531E-004 + E+rPT2 = -154.249067869599 +/- 2.158258946362465E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.901737117036 + Vee = 148.578500619139 + Vecp = 0.000000000000000E+000 + T = 153.521233932352 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3634 -154.31615718 + -0.4054 -154.31565211 + -0.4403 -154.31597653 + -0.4668 -154.31693035 + -0.4886 -154.31773358 + -0.5040 -154.31910394 + -0.5164 -154.32048459 + =========== =================== + +* Number of unique alpha determinants 11779 +* Number of unique beta determinants 11779 + +.. >>>>> [ RES MEM : 19.018097 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2489.527097 s ] [ CPU TIME: 170599.757916 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 65240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1404009312391281 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9336570964 0.000000 0.206E-01 + 2 -153.9982667887 0.000002 0.949E-03 + 3 -153.9988135087 0.000000 0.664E-04 + 4 -153.9988892061 0.000000 0.192E-05 + 5 -153.9988925282 0.000000 0.884E-07 + 6 -153.9988926768 0.000000 0.350E-08 + 7 -153.9988926826 0.000000 0.974E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.075180 GB ] [ VIRT MEM : 25.446926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2498.823434 s ] [ CPU TIME: 171267.410760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.051952 GB ] [ VIRT MEM : 25.402973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2498.826967 s ] [ CPU TIME: 171267.665202 s ] <<<<< .. + +* Energy of state 1 -153.9988926826342 +* S^2 of state 1 0.8442025807912718E-11 +* Saved determinants 65240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.430473 s ] [ CPU TIME: 171318.118389 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.430894 s ] [ CPU TIME: 171318.149279 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9988926826342 + +.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.469654 s ] [ CPU TIME: 171320.931686 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.470095 s ] [ CPU TIME: 171320.964027 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 83912 +* Number of fragmented tasks 14378 +* Number of threads for PT2 72 +* Memory (Gb) 1.593471718318760 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2756613083 0.185E-02 1.4559955627 0.0644911751 653.6972 + 17 -154.2764803085 0.401E-03 1.4618706188 0.0645741512 743.7633 + 20 -154.2763790772 0.348E-03 1.4615911543 0.0645443213 794.1248 +========== ================= =========== =============== =============== ================= + n_d = 65240 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3312.660205 s ] [ CPU TIME: 229595.044377 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3312.660637 s ] [ CPU TIME: 229595.076007 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5804841597533037 + +Summary at N_det = 65240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.99889268 +# PT2 -0.27748661 0.00027788 +# rPT2 -0.26066964 0.00026104 +# +# E+PT2 -154.27637929 0.00027788 +# E+rPT2 -154.25956232 0.00026104 +# ============ ============================= + + N_det = 65240 + N_states = 1 + N_sop = 13947 + + * State 1 + < S^2 > = 8.442025807912718E-012 + E = -153.998892682634 + Variance = 1.46226862821497 + PT norm = 0.253997019194162 + PT2 = -0.277486607263261 + rPT2 = -0.260669639516721 + E+PT2 = -154.276379289897 +/- 2.778804627326737E-004 + E+rPT2 = -154.259562322151 +/- 2.610396255288242E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.015022355737 + Vee = 148.544239004208 + Vecp = 0.000000000000000E+000 + T = 153.603544508157 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3154 -154.30953481 + -0.3634 -154.31219791 + -0.4054 -154.31312234 + -0.4403 -154.31385478 + -0.4668 -154.31475127 + -0.4886 -154.31551420 + -0.5040 -154.31658520 + =========== =================== + +* Number of unique beta determinants 21955 +* Number of unique alpha determinants 21955 + +.. >>>>> [ RES MEM : 19.662212 GB ] [ VIRT MEM : 25.797573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3318.614236 s ] [ CPU TIME: 230022.162099 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 130481 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2733617424964905 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9988941368 0.000001 0.186E-01 + 2 -154.0648649575 0.000002 0.891E-03 + 3 -154.0654264445 0.000000 0.560E-04 + 4 -154.0655006333 0.000000 0.151E-05 + 5 -154.0655036459 0.000000 0.834E-07 + 6 -154.0655037923 0.000000 0.467E-08 + 7 -154.0655038002 0.000000 0.146E-09 + 8 -154.0655038005 0.000000 0.584E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.782673 GB ] [ VIRT MEM : 25.985241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3365.075447 s ] [ CPU TIME: 233352.421741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.730236 GB ] [ VIRT MEM : 25.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3365.083404 s ] [ CPU TIME: 233352.994195 s ] <<<<< .. + +* Energy of state 1 -154.0655038005387 +* S^2 of state 1 0.4906749284763833E-12 +* Saved determinants 130481 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.077603 s ] [ CPU TIME: 233427.946692 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.078789 s ] [ CPU TIME: 233428.031265 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* PT2 Energy denominator -154.0655038005387 + +.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.206319 s ] [ CPU TIME: 233437.062847 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.206918 s ] [ CPU TIME: 233437.105862 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 193131 +* Number of fragmented tasks 24497 +* Number of threads for PT2 72 +* Memory (Gb) 3.146099499017000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2774085303 0.502E-03 1.2089895253 0.0449515385 658.6218 + 8 -154.2794025896 0.864E-03 1.2205266726 0.0452728137 674.2845 + 9 -154.2794867412 0.764E-03 1.2196356035 0.0453348871 718.7155 + 11 -154.2793837407 0.565E-03 1.2190189501 0.0453159706 835.6585 + 12 -154.2793079220 0.520E-03 1.2177258528 0.0453293589 843.4948 + 13 -154.2792890803 0.478E-03 1.2171220576 0.0453371658 1079.6354 + 19 -154.2794940186 0.444E-03 1.2173661596 0.0454033112 1099.9285 + 20 -154.2795939794 0.433E-03 1.2182210231 0.0454196602 1156.8175 + 22 -154.2798228499 0.460E-03 1.2190764537 0.0454640523 1205.9557 + 24 -154.2798352909 0.421E-03 1.2191515714 0.0454629112 1381.3145 + 27 -154.2799439188 0.415E-03 1.2199363872 0.0454750350 1386.3198 + 28 -154.2799754177 0.401E-03 1.2204297539 0.0454720957 1415.1407 + 29 -154.2800012517 0.388E-03 1.2206877178 0.0454689439 1507.7575 + 31 -154.2801291945 0.391E-03 1.2214944666 0.0454913881 1580.5695 +========== ================= =========== =============== =============== ================= + n_d = 130481 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4949.510824 s ] [ CPU TIME: 346885.447268 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4949.511415 s ] [ CPU TIME: 346885.490049 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6754804900048037 + +Summary at N_det = 130481 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06550380 +# PT2 -0.21462539 0.00039075 +# rPT2 -0.20528662 0.00037375 +# +# E+PT2 -154.28012919 0.00039075 +# E+rPT2 -154.27079042 0.00037375 +# ============ ============================= + + N_det = 130481 + N_states = 1 + N_sop = 27077 + + * State 1 + < S^2 > = 4.906749284763833E-013 + E = -154.065503800539 + Variance = 1.22149446663999 + PT norm = 0.213287102585702 + PT2 = -0.214625394007816 + rPT2 = -0.205286620669181 + E+PT2 = -154.280129194547 +/- 3.907531362237040E-004 + E+rPT2 = -154.270790421208 +/- 3.737506981505038E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.143828502218 + Vee = 148.518262996831 + Vecp = 0.000000000000000E+000 + T = 153.691715544110 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2607 -154.31240929 + -0.3154 -154.31118559 + -0.3634 -154.31203329 + -0.4054 -154.31258147 + -0.4403 -154.31310536 + -0.4668 -154.31375405 + -0.4886 -154.31434023 + =========== =================== + +* Number of unique beta determinants 42070 +* Number of unique alpha determinants 42070 + +.. >>>>> [ RES MEM : 21.687489 GB ] [ VIRT MEM : 27.469807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4973.114735 s ] [ CPU TIME: 348552.486640 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 260963 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5382018201053143 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0655048401 0.000000 0.150E-01 + 2 -154.1264137362 0.000001 0.694E-03 + 3 -154.1269034182 0.000000 0.452E-04 + 4 -154.1269688352 0.000000 0.115E-05 + 5 -154.1269712562 0.000000 0.855E-07 + 6 -154.1269713917 0.000000 0.456E-08 + 7 -154.1269713998 0.000000 0.156E-09 + 8 -154.1269714002 0.000000 0.595E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.789894 GB ] [ VIRT MEM : 27.674026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.223601 s ] [ CPU TIME: 361523.785386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.685120 GB ] [ VIRT MEM : 27.498726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.239009 s ] [ CPU TIME: 361524.892834 s ] <<<<< .. + +* Energy of state 1 -154.1269714001847 +* S^2 of state 1 0.1671028167240016E-12 +* Saved determinants 260963 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5162.945497 s ] [ CPU TIME: 361638.400883 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5162.946406 s ] [ CPU TIME: 361638.465865 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* PT2 Energy denominator -154.1269714001847 + +.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5163.276961 s ] [ CPU TIME: 361661.876968 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5163.278661 s ] [ CPU TIME: 361661.998026 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 453208 +* Number of fragmented tasks 38719 +* Number of threads for PT2 72 +* Memory (Gb) 6.251318501010537 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2860681312 0.149E-02 0.9806798471 0.0305895187 734.3751 + 4 -154.2852579262 0.134E-02 0.9746211519 0.0304922202 818.4221 + 5 -154.2839015172 0.137E-02 0.9657912230 0.0302385433 853.5961 + 6 -154.2838116627 0.111E-02 0.9655451834 0.0302375916 1137.9292 + 9 -154.2838466120 0.990E-03 0.9674043861 0.0301953381 1861.7893 + 22 -154.2844321583 0.539E-03 0.9689629015 0.0304008368 2157.9711 + 27 -154.2846899146 0.503E-03 0.9702038682 0.0304490691 2219.2510 + 28 -154.2848042666 0.498E-03 0.9713998984 0.0304584347 2277.7423 + 29 -154.2848614933 0.444E-03 0.9712174212 0.0304889088 2368.7710 + 31 -154.2848730992 0.425E-03 0.9712997227 0.0304898573 2518.4970 + 33 -154.2849704179 0.413E-03 0.9721365580 0.0305004916 3308.3589 + 43 -154.2847077872 0.361E-03 0.9715657558 0.0304366938 3338.8041 + 47 -154.2847646719 0.341E-03 0.9720820406 0.0304425662 3392.2750 + 49 -154.2846731959 0.340E-03 0.9711569519 0.0304325660 3414.5130 + 50 -154.2846844463 0.336E-03 0.9709785772 0.0304437337 3519.3841 + 51 -154.2846866976 0.329E-03 0.9708377977 0.0304478812 3577.7820 + 52 -154.2846867917 0.323E-03 0.9708457089 0.0304443978 3778.4513 + 58 -154.2846890705 0.303E-03 0.9711066997 0.0304374282 3870.8523 + 59 -154.2846958481 0.298E-03 0.9711105334 0.0304365677 3872.5692 + 61 -154.2847603880 0.298E-03 0.9715750453 0.0304454065 3964.1632 + 63 -154.2848536742 0.296E-03 0.9723535892 0.0304596468 4001.9278 + 67 -154.2848374029 0.298E-03 0.9720375570 0.0304600290 4034.6486 +========== ================= =========== =============== =============== ================= + n_d = 260963 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9199.486765 s ] [ CPU TIME: 651237.060493 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9199.487642 s ] [ CPU TIME: 651237.125105 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7613591269655338 + +Summary at N_det = 260963 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12697140 +# PT2 -0.15786600 0.00029841 +# rPT2 -0.15319954 0.00028959 +# +# E+PT2 -154.28483740 0.00029841 +# E+rPT2 -154.28017094 0.00028959 +# ============ ============================= + + N_det = 260963 + N_states = 1 + N_sop = 52746 + + * State 1 + < S^2 > = 1.671028167240016E-013 + E = -154.126971400185 + Variance = 0.972037557024833 + PT norm = 0.174528017950774 + PT2 = -0.157866002713515 + rPT2 = -0.153199540266575 + E+PT2 = -154.284837402898 +/- 2.984135679376681E-004 + E+rPT2 = -154.280170940451 +/- 2.895925698474996E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.297563243696 + Vee = 148.516655062834 + Vecp = 0.000000000000000E+000 + T = 153.785590619940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2053 -154.30776111 + -0.2607 -154.30977515 + -0.3154 -154.30997164 + -0.3634 -154.31073173 + -0.4054 -154.31129071 + -0.4403 -154.31179616 + -0.4668 -154.31235490 + =========== =================== + +* Number of unique beta determinants 82714 +* Number of unique alpha determinants 82714 + +.. >>>>> [ RES MEM : 25.959675 GB ] [ VIRT MEM : 30.995277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9288.074342 s ] [ CPU TIME: 657318.474732 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 521928 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.069772582501173 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1269715010 0.000000 0.984E-02 + 2 -154.1722623081 0.000001 0.346E-03 + 3 -154.1725747635 0.000000 0.340E-04 + 4 -154.1726162991 0.000000 0.920E-06 + 5 -154.1726179803 0.000000 0.583E-07 + 6 -154.1726180833 0.000000 0.222E-08 + 7 -154.1726180882 0.000000 0.830E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.437054 GB ] [ VIRT MEM : 31.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9910.212886 s ] [ CPU TIME: 699952.143282 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.017181 GB ] [ VIRT MEM : 31.052925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9910.269695 s ] [ CPU TIME: 699956.109500 s ] <<<<< .. + +* Energy of state 1 -154.1726180882185 +* S^2 of state 1 0.1995579528075916E-11 +* Saved determinants 521928 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.614420 s ] [ CPU TIME: 700151.566291 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.615890 s ] [ CPU TIME: 700151.672260 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* PT2 Energy denominator -154.1726180882185 + +.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.995913 s ] [ CPU TIME: 700178.966028 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.997348 s ] [ CPU TIME: 700179.069822 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* Number of tasks 940198 +* Number of fragmented tasks 53652 +* Number of threads for PT2 72 +* Memory (Gb) 12.46177897237241 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2891064061 0.643E-03 0.7720984828 0.0205955293 1240.0605 + 4 -154.2895246702 0.629E-03 0.7728196073 0.0206896125 1721.8164 + 6 -154.2891104292 0.745E-03 0.7670736848 0.0206859040 2697.2072 + 14 -154.2882040083 0.776E-03 0.7567810680 0.0206294265 2904.2023 + 19 -154.2882619303 0.719E-03 0.7557098994 0.0206853218 3001.3054 + 20 -154.2883283609 0.685E-03 0.7567891345 0.0206804132 3450.1818 + 24 -154.2880921109 0.652E-03 0.7556220237 0.0206436493 3664.7979 + 26 -154.2880245961 0.605E-03 0.7556113181 0.0206140451 3719.4513 + 27 -154.2879955191 0.583E-03 0.7549385576 0.0206215719 3964.6663 + 29 -154.2881835605 0.569E-03 0.7555780924 0.0206664588 4240.9403 + 30 -154.2881830541 0.550E-03 0.7552365212 0.0206794427 4934.2633 + 40 -154.2886611924 0.437E-03 0.7580742194 0.0207683310 4995.3913 + 41 -154.2886669410 0.427E-03 0.7581785093 0.0207670350 5227.5646 + 42 -154.2887333605 0.422E-03 0.7588639117 0.0207717497 5511.1803 + 43 -154.2887046298 0.413E-03 0.7586734567 0.0207654712 5663.7053 + 48 -154.2885734379 0.399E-03 0.7581238645 0.0207350332 5809.4364 + 49 -154.2886542609 0.399E-03 0.7590249197 0.0207414482 6191.7843 + 50 -154.2887969881 0.416E-03 0.7601334809 0.0207605478 6692.4982 + 58 -154.2889193046 0.382E-03 0.7609388718 0.0207904808 7331.4483 + 62 -154.2889546308 0.359E-03 0.7612258830 0.0207943495 7402.6849 + 71 -154.2890921239 0.318E-03 0.7622856221 0.0208169238 7529.7957 + 73 -154.2891517169 0.313E-03 0.7629761710 0.0208230943 7578.2109 + 76 -154.2891701571 0.306E-03 0.7634481845 0.0208182380 7675.7562 + 77 -154.2891684205 0.302E-03 0.7633346646 0.0208200622 7808.2913 + 78 -154.2891777276 0.298E-03 0.7635790201 0.0208178687 7884.0164 + 80 -154.2891693398 0.291E-03 0.7636421707 0.0208142438 8071.7134 + 84 -154.2891952647 0.259E-03 0.7637717945 0.0208172280 8169.4363 + 85 -154.2891983481 0.256E-03 0.7637748481 0.0208167889 8562.3863 + 92 -154.2891559337 0.241E-03 0.7633663605 0.0208122283 8652.9734 + 95 -154.2891864814 0.235E-03 0.7635648182 0.0208182660 8666.0234 + 96 -154.2892380655 0.238E-03 0.7640137759 0.0208245700 9080.1773 + 97 -154.2892506860 0.236E-03 0.7641358320 0.0208261911 9153.5769 + 100 -154.2892446801 0.235E-03 0.7642482760 0.0208227150 9311.4853 + 103 -154.2891742868 0.228E-03 0.7638493210 0.0208097485 9845.1583 + 104 -154.2891827833 0.226E-03 0.7637840269 0.0208130191 9848.6003 + 106 -154.2892125521 0.224E-03 0.7640208095 0.0208177613 9996.0872 + 113 -154.2892610605 0.220E-03 0.7645988330 0.0208197328 10714.0141 +========== ================= =========== =============== =============== ================= + n_d = 521928 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20639.094105 s ] [ CPU TIME: 1469176.210281 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20639.095555 s ] [ CPU TIME: 1469176.314954 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8238368664653425 + +Summary at N_det = 521928 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17261809 +# PT2 -0.11665483 0.00021737 +# rPT2 -0.11427511 0.00021293 +# +# E+PT2 -154.28927292 0.00021737 +# E+rPT2 -154.28689320 0.00021293 +# ============ ============================= + + N_det = 521928 + N_states = 1 + N_sop = 103340 + + * State 1 + < S^2 > = 1.995579528075916E-012 + E = -154.172618088218 + Variance = 0.764661130597465 + PT norm = 0.144306783936653 + PT2 = -0.116654830819139 + rPT2 = -0.114275114648992 + E+PT2 = -154.289272919038 +/- 2.173652327634651E-004 + E+rPT2 = -154.286893202867 +/- 2.129310609798971E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.417858265988 + Vee = 148.518985462947 + Vecp = 0.000000000000000E+000 + T = 153.857908554085 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1532 -154.30662856 + -0.2053 -154.30719424 + -0.2607 -154.30853972 + -0.3154 -154.30897223 + -0.3634 -154.30965015 + -0.4054 -154.31017900 + -0.4403 -154.31065001 + =========== =================== + +* Number of unique beta determinants 167302 +* Number of unique alpha determinants 167302 + +.. >>>>> [ RES MEM : 22.892254 GB ] [ VIRT MEM : 27.379086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20922.718308 s ] [ CPU TIME: 1488317.412494 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1043859 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.147974919527769 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1726181322 0.000000 0.465E-02 + 2 -154.1947838184 0.000000 0.155E-03 + 3 -154.1950091484 0.000000 0.206E-04 + 4 -154.1950474969 0.000000 0.383E-05 + 5 -154.1950537666 0.000000 0.443E-06 + 6 -154.1950543831 0.000000 0.204E-07 + 7 -154.1950544289 0.000000 0.957E-09 + 8 -154.1950544309 0.000000 0.447E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.906025 GB ] [ VIRT MEM : 28.733257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23194.243166 s ] [ CPU TIME: 1641496.595596 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.019497 GB ] [ VIRT MEM : 27.566254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23194.355461 s ] [ CPU TIME: 1641502.333664 s ] <<<<< .. + +* Energy of state 1 -154.1950544309315 +* S^2 of state 1 0.1141018621605613E-11 +* Saved determinants 1043859 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23216.543008 s ] [ CPU TIME: 1641836.554961 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23216.545603 s ] [ CPU TIME: 1641836.741870 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* PT2 Energy denominator -154.1950544309315 + +.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23217.357081 s ] [ CPU TIME: 1641886.003334 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23217.359650 s ] [ CPU TIME: 1641886.188464 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1814639 +* Number of fragmented tasks 62734 +* Number of threads for PT2 72 +* Memory (Gb) 24.88261055979878 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2948132215 0.138E-02 0.6910250893 0.0166793214 4072.6637 + 11 -154.2934586144 0.831E-03 0.6723998657 0.0166156922 4847.6060 + 13 -154.2929219715 0.803E-03 0.6680609012 0.0165331773 5918.8549 + 22 -154.2919992196 0.569E-03 0.6585933348 0.0164171506 6150.9281 + 23 -154.2920555232 0.546E-03 0.6590345056 0.0164177705 6309.0911 + 24 -154.2921112892 0.526E-03 0.6589252589 0.0164349907 7344.6967 + 30 -154.2921222227 0.465E-03 0.6591312465 0.0164350372 7405.1871 + 31 -154.2920956124 0.450E-03 0.6590264227 0.0164296340 7476.3741 + 32 -154.2921247808 0.437E-03 0.6591799233 0.0164287531 9400.6700 + 35 -154.2920967038 0.418E-03 0.6589749296 0.0164173638 9786.0805 + 42 -154.2921216768 0.382E-03 0.6579338319 0.0164530761 9900.5459 + 47 -154.2920131992 0.354E-03 0.6584032201 0.0164182585 10087.6970 + 49 -154.2919892397 0.341E-03 0.6580998291 0.0164143740 10768.6311 + 53 -154.2920412157 0.332E-03 0.6582274342 0.0164274762 10971.8200 + 54 -154.2919747929 0.333E-03 0.6576128435 0.0164177340 11866.7700 + 64 -154.2919041024 0.322E-03 0.6567670888 0.0164175686 11935.5318 + 67 -154.2919475955 0.313E-03 0.6572427127 0.0164196470 12240.2560 + 69 -154.2919735374 0.304E-03 0.6573214370 0.0164263384 12581.7080 + 71 -154.2920529627 0.301E-03 0.6577318455 0.0164402876 14543.4129 + 86 -154.2921672064 0.286E-03 0.6588669300 0.0164564811 14981.3106 + 87 -154.2921898159 0.284E-03 0.6590843723 0.0164590621 15304.7224 + 90 -154.2921787375 0.268E-03 0.6587780453 0.0164604618 15329.6995 + 96 -154.2921545888 0.256E-03 0.6581303431 0.0164695480 16272.5382 + 105 -154.2922255709 0.243E-03 0.6593280478 0.0164681660 16434.7100 + 107 -154.2922659777 0.240E-03 0.6598496744 0.0164703258 16900.3430 + 111 -154.2922591874 0.236E-03 0.6595294006 0.0164751643 17295.3070 + 114 -154.2922670193 0.233E-03 0.6597307457 0.0164744862 17363.5161 + 115 -154.2922837722 0.231E-03 0.6597243274 0.0164794195 18923.6789 + 120 -154.2923312663 0.225E-03 0.6600594035 0.0164850483 19121.0971 + 131 -154.2923849017 0.219E-03 0.6600850032 0.0165012186 19267.8081 + 132 -154.2923825916 0.217E-03 0.6601182460 0.0164999261 19269.7910 + 134 -154.2923851329 0.214E-03 0.6603115157 0.0164963779 19749.6554 + 139 -154.2923400619 0.211E-03 0.6598007625 0.0164929055 20443.3506 + 147 -154.2922609605 0.196E-03 0.6593816077 0.0164766405 20921.1430 + 148 -154.2922716570 0.195E-03 0.6594251555 0.0164788188 22150.8861 + 160 -154.2922459060 0.190E-03 0.6594550863 0.0164680100 22487.8781 + 161 -154.2922374097 0.189E-03 0.6594289255 0.0164665946 22494.3279 + 163 -154.2922504618 0.187E-03 0.6595462743 0.0164675498 22653.1296 + 168 -154.2922759447 0.184E-03 0.6597419485 0.0164705084 22800.5730 + 170 -154.2922504510 0.183E-03 0.6595020197 0.0164666991 23298.0942 +========== ================= =========== =============== =============== ================= + n_d = 1043859 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46521.972809 s ] [ CPU TIME: 3313396.842023 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46521.975406 s ] [ CPU TIME: 3313397.026510 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8534473901660712 + +Summary at N_det = 1043859 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19505443 +# PT2 -0.09719602 0.00018281 +# rPT2 -0.09562145 0.00017985 +# +# E+PT2 -154.29225045 0.00018281 +# E+rPT2 -154.29067588 0.00017985 +# ============ ============================= + + N_det = 1043859 + N_states = 1 + N_sop = 194929 + + * State 1 + < S^2 > = 1.141018621605613E-012 + E = -154.195054430932 + Variance = 0.659502019687676 + PT norm = 0.128322636842876 + PT2 = -9.719602003219895E-002 + rPT2 = -9.562145037879015E-002 + E+PT2 = -154.292250450964 +/- 1.828145781649085E-004 + E+rPT2 = -154.290675881310 +/- 1.798529930415275E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.471465156707 + Vee = 148.515589389539 + Vecp = 0.000000000000000E+000 + T = 153.892475175499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1143 -154.31006645 + -0.1532 -154.30781551 + -0.2053 -154.30768865 + -0.2607 -154.30850960 + -0.3154 -154.30883368 + -0.3634 -154.30936126 + -0.4054 -154.30979532 + =========== =================== + +* Number of unique beta determinants 316008 +* Number of unique alpha determinants 316008 + +.. >>>>> [ RES MEM : 26.725502 GB ] [ VIRT MEM : 31.459656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47141.136739 s ] [ CPU TIME: 3354781.650350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2087720 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.210963819175959 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1950544339 0.000000 0.152E-02 + 2 -154.2020751955 0.000000 0.172E-03 + 3 -154.2022742887 0.000000 0.388E-04 + 4 -154.2023588841 0.000000 0.132E-04 + 5 -154.2023795180 0.000000 0.103E-05 + 6 -154.2023810944 0.000000 0.715E-07 + 7 -154.2023812503 0.000000 0.459E-08 + 8 -154.2023812620 0.000000 0.651E-09 + 9 -154.2023812633 0.000000 0.556E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.518806 GB ] [ VIRT MEM : 33.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52652.308509 s ] [ CPU TIME: 3723065.158309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.652412 GB ] [ VIRT MEM : 31.381527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52652.539630 s ] [ CPU TIME: 3723072.073997 s ] <<<<< .. + +* Energy of state 1 -154.2023812632813 +* S^2 of state 1 0.5130018802060412E-12 +* Saved determinants 2087720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52696.144829 s ] [ CPU TIME: 3723687.088314 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52696.149793 s ] [ CPU TIME: 3723687.445383 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 +* PT2 Energy denominator -154.2023812632813 + +.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52697.898822 s ] [ CPU TIME: 3723769.682024 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52697.903713 s ] [ CPU TIME: 3723770.033212 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 +* Number of tasks 3345644 +* Number of fragmented tasks 65845 +* Number of threads for PT2 72 +* Memory (Gb) 49.72394709721208 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2931720254 0.189E-02 0.6214729453 0.0151288954 3264.4759 + 4 -154.2935882176 0.135E-02 0.6264836367 0.0151898085 3573.7939 + 5 -154.2944758471 0.139E-02 0.6362507590 0.0152762463 4750.5369 + 6 -154.2936320058 0.133E-02 0.6288224789 0.0151739411 4982.5089 + 7 -154.2938074459 0.113E-02 0.6303583782 0.0151953934 5106.1526 + 8 -154.2934317115 0.105E-02 0.6259355956 0.0151695348 5183.2426 + 9 -154.2937736420 0.986E-03 0.6278024660 0.0152349665 5552.3170 + 10 -154.2936071234 0.895E-03 0.6260400077 0.0151988189 5709.1289 + 11 -154.2937230173 0.816E-03 0.6277060642 0.0152001582 7075.8188 + 15 -154.2940953998 0.727E-03 0.6318805383 0.0152304650 7122.4638 + 17 -154.2942216131 0.646E-03 0.6334320160 0.0152351239 7368.7719 + 18 -154.2941335427 0.615E-03 0.6332595168 0.0152097896 8099.4689 + 19 -154.2940094527 0.595E-03 0.6325938651 0.0151871872 8487.7799 + 21 -154.2941772119 0.554E-03 0.6338727537 0.0152046809 10091.7171 + 26 -154.2942484592 0.510E-03 0.6326250223 0.0152616875 10578.3329 + 27 -154.2941808689 0.495E-03 0.6320682027 0.0152504919 12853.7728 + 36 -154.2942139688 0.403E-03 0.6329810355 0.0152330042 12877.1640 + 39 -154.2939533834 0.406E-03 0.6306550392 0.0152012770 14025.5007 + 42 -154.2940041349 0.376E-03 0.6310103328 0.0152020843 14458.5959 + 43 -154.2939866758 0.368E-03 0.6310953328 0.0151928763 15532.1429 + 47 -154.2941542029 0.365E-03 0.6325393334 0.0152123289 15676.3449 + 50 -154.2940814429 0.346E-03 0.6324981231 0.0151896256 16989.1720 + 56 -154.2940295151 0.335E-03 0.6325028431 0.0151770157 17114.5080 + 58 -154.2940041325 0.325E-03 0.6320042899 0.0151796103 17396.6079 + 60 -154.2939057709 0.296E-03 0.6317430408 0.0151546969 17691.7689 + 61 -154.2939144719 0.292E-03 0.6315952566 0.0151596906 18005.9769 + 63 -154.2939048163 0.289E-03 0.6315473258 0.0151596009 18184.6699 + 65 -154.2939194685 0.280E-03 0.6318122419 0.0151566913 18275.1789 + 67 -154.2939609174 0.276E-03 0.6318651457 0.0151685116 18438.8939 + 68 -154.2939902849 0.274E-03 0.6320950601 0.0151736718 19134.9398 + 70 -154.2939491968 0.273E-03 0.6317565617 0.0151671607 19148.1753 + 71 -154.2939018964 0.276E-03 0.6318347168 0.0151488214 20659.8469 + 75 -154.2938703600 0.264E-03 0.6315056583 0.0151463804 21056.1818 + 80 -154.2939845932 0.261E-03 0.6318872368 0.0151770491 21200.6879 + 82 -154.2940311661 0.259E-03 0.6321954658 0.0151831573 21994.5012 + 86 -154.2940110243 0.267E-03 0.6318477081 0.0151805062 22292.6219 + 87 -154.2939877262 0.261E-03 0.6315025060 0.0151823890 23880.8324 + 97 -154.2940232771 0.247E-03 0.6317807468 0.0151849568 23940.9091 + 98 -154.2940313513 0.245E-03 0.6317744675 0.0151865048 24174.8120 + 101 -154.2940894763 0.243E-03 0.6319674179 0.0151988989 24324.0479 + 103 -154.2941134356 0.241E-03 0.6322657226 0.0151991252 25535.5388 + 105 -154.2940975911 0.236E-03 0.6321021010 0.0151960366 26724.1000 + 107 -154.2941007610 0.237E-03 0.6321458328 0.0151919612 27015.8262 + 120 -154.2941954940 0.216E-03 0.6328638355 0.0152068677 27221.4360 + 122 -154.2942034816 0.212E-03 0.6330356080 0.0152067343 27634.3317 + 123 -154.2941921997 0.211E-03 0.6329505785 0.0152034892 27746.8509 + 124 -154.2942009910 0.198E-03 0.6329309755 0.0152071343 27996.8234 + 125 -154.2941953507 0.197E-03 0.6329171851 0.0152058581 28752.8219 + 131 -154.2941008384 0.193E-03 0.6318812280 0.0151968058 28982.1429 + 132 -154.2941295407 0.194E-03 0.6322196829 0.0151994859 30472.4992 + 142 -154.2941157154 0.187E-03 0.6324094394 0.0151894664 30806.7289 + 143 -154.2942030761 0.179E-03 0.6329667366 0.0152041622 31118.6994 + 144 -154.2942150854 0.178E-03 0.6331399014 0.0152043468 31131.2289 + 147 -154.2942012420 0.175E-03 0.6328000493 0.0152071995 31350.9653 + 149 -154.2942135181 0.173E-03 0.6329226051 0.0152111797 31423.2685 +========== ================= =========== =============== =============== ================= + n_d = 2087720 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84470.773136 s ] [ CPU TIME: 6001854.019805 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84470.778030 s ] [ CPU TIME: 6001854.371770 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8618418532228163 + +Summary at N_det = 2087720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20238126 +# PT2 -0.09181624 0.00017235 +# rPT2 -0.09044081 0.00016976 +# +# E+PT2 -154.29419751 0.00017235 +# E+rPT2 -154.29282208 0.00016976 +# ============ ============================= + + N_det = 2087720 + N_states = 1 + N_sop = 315368 + + * State 1 + < S^2 > = 5.130018802060412E-013 + E = -154.202381263281 + Variance = 0.632911894729659 + PT norm = 0.123320997886593 + PT2 = -9.181624423249318E-002 + rPT2 = -9.044081413415936E-002 + E+PT2 = -154.294197507514 +/- 1.723451183523893E-004 + E+rPT2 = -154.292822077415 +/- 1.697633457579610E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.488012181150 + Vee = 148.511484097840 + Vecp = 0.000000000000000E+000 + T = 153.905800659291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0956 -154.33028924 + -0.1143 -154.31380707 + -0.1532 -154.30962971 + -0.2053 -154.30879805 + -0.2607 -154.30918882 + -0.3154 -154.30933084 + -0.3634 -154.30970115 + =========== =================== + +* Number of unique beta determinants 551855 +* Number of unique alpha determinants 551855 + +.. >>>>> [ RES MEM : 35.141953 GB ] [ VIRT MEM : 40.675026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85881.463040 s ] [ CPU TIME: 6096138.160073 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4175454 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.056006848812103 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2023812657 0.000000 0.828E-03 + 2 -154.2060215260 0.000000 0.110E-03 + 3 -154.2061385200 0.000000 0.283E-04 + 4 -154.2061964274 0.000000 0.808E-05 + 5 -154.2062142538 0.000000 0.640E-06 + 6 -154.2062155949 0.000000 0.677E-07 + 7 -154.2062157345 0.000000 0.544E-08 + 8 -154.2062157479 0.000000 0.623E-09 + 9 -154.2062157494 0.000000 0.708E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 39.001427 GB ] [ VIRT MEM : 45.464046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98588.721588 s ] [ CPU TIME: 6944890.318400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.268440 GB ] [ VIRT MEM : 40.797043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98589.224904 s ] [ CPU TIME: 6944897.402529 s ] <<<<< .. + +* Energy of state 1 -154.2062157493872 +* S^2 of state 1 0.9389916444555101E-12 +* Saved determinants 4175454 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98676.426616 s ] [ CPU TIME: 6946059.654509 s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98676.435848 s ] [ CPU TIME: 6946060.316924 s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2062157493872 + +.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98680.251913 s ] [ CPU TIME: 6946212.213747 s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98680.260608 s ] [ CPU TIME: 6946212.222366 s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6104516 +* Number of fragmented tasks 67460 +* Number of threads for PT2 72 +* Memory (Gb) 99.40567261267454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2962852578 0.298E-02 0.6295934581 0.0146881067 4821.0296 + 4 -154.2968847911 0.210E-02 0.6361755044 0.0147217586 5475.3173 + 5 -154.2955856707 0.211E-02 0.6265354751 0.0145177988 5861.8246 + 6 -154.2956221007 0.165E-02 0.6265618001 0.0145453023 6781.9825 + 7 -154.2963351935 0.157E-02 0.6308942345 0.0146742189 6948.2276 + 8 -154.2961042933 0.137E-02 0.6274512638 0.0146645303 7957.8904 + 9 -154.2957729466 0.125E-02 0.6230688953 0.0146486415 8123.0635 + 10 -154.2956667615 0.112E-02 0.6222674798 0.0146367017 8439.7655 + 11 -154.2952183641 0.109E-02 0.6186044106 0.0145750666 8799.8365 + 12 -154.2951473113 0.995E-03 0.6175363554 0.0145773970 9196.7416 + 13 -154.2954074655 0.951E-03 0.6188298177 0.0146327853 10321.7556 + 14 -154.2956028888 0.902E-03 0.6215891615 0.0146380238 11068.6396 + 17 -154.2950487786 0.754E-03 0.6180811840 0.0145415907 11325.0615 + 18 -154.2951284014 0.715E-03 0.6199914987 0.0145276667 14356.6484 + 23 -154.2948975878 0.578E-03 0.6189439113 0.0144810989 14364.6516 + 25 -154.2948996408 0.539E-03 0.6188879036 0.0144739889 14741.0172 + 26 -154.2950705215 0.546E-03 0.6200132052 0.0144959859 14904.0448 + 27 -154.2950877889 0.525E-03 0.6200470059 0.0144956403 15627.1657 + 28 -154.2952792713 0.541E-03 0.6211215694 0.0145331774 16009.1265 + 29 -154.2953231092 0.524E-03 0.6210355410 0.0145501034 16938.9343 + 30 -154.2952143597 0.518E-03 0.6200196824 0.0145365933 17679.1915 + 31 -154.2953530430 0.520E-03 0.6212127633 0.0145543867 17741.4271 + 33 -154.2957735393 0.595E-03 0.6245892329 0.0146334555 17946.3998 + 34 -154.2958192156 0.579E-03 0.6252658797 0.0146295631 18927.4524 + 35 -154.2959088487 0.570E-03 0.6258325911 0.0146443682 18933.4135 + 36 -154.2959322084 0.554E-03 0.6262844983 0.0146435342 20590.4988 + 40 -154.2961397375 0.483E-03 0.6275974640 0.0146835219 20749.7599 + 41 -154.2961816912 0.472E-03 0.6278602150 0.0146894986 21549.1134 + 42 -154.2961906470 0.461E-03 0.6281126801 0.0146836694 21702.7095 + 43 -154.2962771318 0.459E-03 0.6283977146 0.0147023666 21752.5655 + 44 -154.2962285876 0.451E-03 0.6282153946 0.0146936438 21908.6786 + 45 -154.2962663371 0.442E-03 0.6285004146 0.0146977470 22198.4906 + 47 -154.2960687596 0.450E-03 0.6269753151 0.0146680147 23088.6624 + 48 -154.2959803846 0.449E-03 0.6261123800 0.0146576883 23105.4678 + 49 -154.2959753864 0.440E-03 0.6262668459 0.0146522866 24695.1035 + 51 -154.2959802262 0.423E-03 0.6260111480 0.0146623009 25039.7655 + 53 -154.2959207950 0.409E-03 0.6254663992 0.0146544838 25367.1895 + 55 -154.2959361308 0.413E-03 0.6254768174 0.0146572910 25801.6293 + 57 -154.2959123967 0.399E-03 0.6251961892 0.0146528002 25855.6691 + 58 -154.2959513464 0.393E-03 0.6255919828 0.0146550020 26109.2849 + 59 -154.2959829349 0.388E-03 0.6258051676 0.0146595712 26226.6224 + 60 -154.2959778206 0.381E-03 0.6260678387 0.0146580697 26410.0791 + 61 -154.2959370778 0.377E-03 0.6256079354 0.0146557083 26867.2993 + 62 -154.2959108547 0.372E-03 0.6251132769 0.0146582813 27607.1564 + 63 -154.2959272429 0.366E-03 0.6251911588 0.0146603249 27643.8115 + 67 -154.2959871794 0.348E-03 0.6260156242 0.0146604754 28218.3637 + 68 -154.2959274606 0.349E-03 0.6255253225 0.0146513591 28421.9226 + 69 -154.2958896085 0.345E-03 0.6251747342 0.0146457979 28830.6125 + 71 -154.2959261099 0.337E-03 0.6252794201 0.0146554071 29848.2306 + 74 -154.2959111415 0.326E-03 0.6247351839 0.0146594878 30231.5416 + 77 -154.2958667366 0.318E-03 0.6247424258 0.0146501990 30601.6876 + 78 -154.2959093331 0.317E-03 0.6250669088 0.0146548272 32183.2194 + 80 -154.2959419305 0.312E-03 0.6251323223 0.0146639303 33154.7946 + 86 -154.2959886886 0.306E-03 0.6260128570 0.0146634603 33284.7386 + 87 -154.2959693424 0.303E-03 0.6258268131 0.0146596049 33473.1786 + 89 -154.2959222615 0.299E-03 0.6253255809 0.0146556289 34050.1976 + 90 -154.2959068696 0.296E-03 0.6251501011 0.0146540445 34320.0966 + 92 -154.2958872982 0.290E-03 0.6250342881 0.0146506515 34540.1447 + 93 -154.2958369408 0.291E-03 0.6246785049 0.0146420605 34742.3559 + 95 -154.2958246959 0.286E-03 0.6247016617 0.0146392616 35144.6697 + 96 -154.2958587517 0.285E-03 0.6248793486 0.0146446206 35597.7455 + 97 -154.2958769859 0.282E-03 0.6249504348 0.0146485969 35898.0115 + 100 -154.2958784037 0.277E-03 0.6250588285 0.0146494386 36645.1050 + 101 -154.2958267696 0.279E-03 0.6244350341 0.0146461699 36844.8465 + 103 -154.2958145695 0.275E-03 0.6242527330 0.0146456522 38292.3736 + 107 -154.2957507500 0.269E-03 0.6238681893 0.0146354999 38911.2768 + 111 -154.2957474923 0.262E-03 0.6237142660 0.0146365929 39119.1215 + 113 -154.2957496137 0.261E-03 0.6234294572 0.0146430715 42158.3384 + 126 -154.2957596110 0.250E-03 0.6233496333 0.0146472849 42251.5689 + 128 -154.2957168032 0.248E-03 0.6230287369 0.0146413072 44319.8245 + 138 -154.2956212611 0.242E-03 0.6217940113 0.0146354644 44756.7344 + 141 -154.2956105582 0.237E-03 0.6217883668 0.0146324281 44811.3445 + 142 -154.2956212770 0.236E-03 0.6218776446 0.0146342807 45093.6104 + 143 -154.2956154097 0.234E-03 0.6218056240 0.0146339381 46402.2014 + 144 -154.2956179630 0.232E-03 0.6219044599 0.0146327247 47074.1833 + 149 -154.2956192847 0.226E-03 0.6218058911 0.0146337610 47142.0685 + 151 -154.2956098844 0.224E-03 0.6216345325 0.0146335408 47289.3046 + 152 -154.2956148094 0.222E-03 0.6217042558 0.0146334972 49075.6655 + 154 -154.2955864320 0.221E-03 0.6214557155 0.0146301000 49102.8159 + 156 -154.2955560964 0.220E-03 0.6211572167 0.0146268505 49987.3455 + 157 -154.2955813041 0.220E-03 0.6213973015 0.0146290706 50170.2475 + 159 -154.2955729599 0.217E-03 0.6213938016 0.0146258740 50900.7028 + 166 -154.2955545923 0.210E-03 0.6212071544 0.0146238293 51125.8677 + 169 -154.2954910129 0.211E-03 0.6213461727 0.0145972600 51866.9554 + 172 -154.2954779991 0.209E-03 0.6211774943 0.0145959655 55424.0634 + 190 -154.2954572017 0.193E-03 0.6212757847 0.0145893279 55864.5836 + 192 -154.2954480631 0.191E-03 0.6212598197 0.0145870768 57349.7246 + 203 -154.2954510596 0.185E-03 0.6214600873 0.0145842553 57464.6055 + 206 -154.2954229094 0.184E-03 0.6212562572 0.0145797857 58339.5228 + 207 -154.2954410183 0.184E-03 0.6213803230 0.0145822295 59532.8814 + 212 -154.2954291413 0.180E-03 0.6212119332 0.0145815234 60802.2855 + 221 -154.2954189720 0.177E-03 0.6212597958 0.0145769437 62671.4465 + 222 -154.2954342926 0.177E-03 0.6213593329 0.0145788896 62690.5883 + 228 -154.2954400083 0.168E-03 0.6212245322 0.0145827737 63094.1301 + 239 -154.2954221419 0.162E-03 0.6211684289 0.0145780526 63305.8470 +========== ================= =========== =============== =============== ================= + n_d = 4175454 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162008.859968 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162008.868769 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8659461936242183 + +Summary at N_det = 4175454 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20621575 +# PT2 -0.08921359 0.00016149 +# rPT2 -0.08793171 0.00015917 +# +# E+PT2 -154.29542934 0.00016149 +# E+rPT2 -154.29414746 0.00015917 +# ============ ============================= + + N_det = 4175454 + N_states = 1 + N_sop = 488858 + + * State 1 + < S^2 > = 9.389916444555101E-013 + E = -154.206215749387 + Variance = 0.621291519846148 + PT norm = 0.120739994414187 + PT2 = -8.921359296475527E-002 + rPT2 = -8.793171161275169E-002 + E+PT2 = -154.295429342352 +/- 1.614876930473482E-004 + E+rPT2 = -154.294147461000 +/- 1.591673284547322E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.496499653354 + Vee = 148.507900330783 + Vecp = 0.000000000000000E+000 + T = 153.914037412446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0904 -154.34059564 + -0.0956 -154.33327115 + -0.1143 -154.31645891 + -0.1532 -154.31111952 + -0.2053 -154.30980827 + -0.2607 -154.30990899 + -0.3154 -154.30991183 + =========== =================== + +* Number of unique beta determinants 953231 +* Number of unique alpha determinants 953231 + +.. >>>>> [ RES MEM : 52.322498 GB ] [ VIRT MEM : 58.888554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165966.324512 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8350914 +* Number of threads for diagonalization 72 +* Memory(Gb) 15.42518746852875 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2062157494 0.000000 0.734E-03 + 2 -154.2094693837 0.000000 0.689E-04 + 3 -154.2095405591 0.000000 0.156E-04 + 4 -154.2095682755 0.000000 0.357E-05 + 5 -154.2095782663 0.000000 0.423E-06 + 6 -154.2095793549 0.000000 0.669E-07 + 7 -154.2095794892 0.000000 0.680E-08 + 8 -154.2095795053 0.000000 0.648E-09 + 9 -154.2095795068 0.000000 0.597E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 59.739868 GB ] [ VIRT MEM : 68.169750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201488.509376 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 52.024822 GB ] [ VIRT MEM : 58.587215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201489.436804 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2095795068273 +* S^2 of state 1 0.2970295773005979E-11 +* Saved determinants 8350914 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201662.067536 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201662.086317 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2095795068273 + +.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201670.546455 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201670.564240 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10156031 +* Number of fragmented tasks 68076 +* Number of threads for PT2 41 +* Memory (Gb) 113.8654012866691 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2953901983 0.244E-02 0.6131910354 0.0136469625 7140.2536 + 4 -154.2974272087 0.277E-02 0.6257797696 0.0139965466 10075.2173 + 6 -154.2966086709 0.179E-02 0.6181510690 0.0138996095 11050.9814 + 7 -154.2970448908 0.157E-02 0.6189006214 0.0140242233 12212.5184 + 8 -154.2971319829 0.135E-02 0.6201897530 0.0140334177 12814.1991 + 9 -154.2974167403 0.122E-02 0.6227973718 0.0140633380 16264.0364 + 13 -154.2973123522 0.833E-03 0.6226061826 0.0140347947 16501.0307 + 14 -154.2973008298 0.770E-03 0.6231102854 0.0140310023 17300.9819 + 15 -154.2971077698 0.742E-03 0.6214548708 0.0140006865 18490.1011 + 17 -154.2970946577 0.648E-03 0.6215328341 0.0140033426 19019.0889 + 18 -154.2971784995 0.617E-03 0.6232535550 0.0139981213 22167.8441 + 20 -154.2970662884 0.575E-03 0.6216402338 0.0140085449 22264.7967 + 22 -154.2970414231 0.526E-03 0.6223187281 0.0139906329 22857.7855 + 23 -154.2971212063 0.509E-03 0.6226036670 0.0140072831 23246.7725 + 24 -154.2969892687 0.505E-03 0.6211541930 0.0139935734 24138.9757 + 25 -154.2969665013 0.485E-03 0.6207356525 0.0139941036 24931.1690 + 26 -154.2968419747 0.482E-03 0.6196296817 0.0139744771 25059.5621 + 27 -154.2969293916 0.472E-03 0.6201837734 0.0139873999 26177.0729 + 28 -154.2968133425 0.470E-03 0.6189755163 0.0139747855 27159.7975 + 29 -154.2967554296 0.457E-03 0.6179917545 0.0139794965 27818.6408 + 30 -154.2966635869 0.451E-03 0.6172908315 0.0139657142 28172.5245 + 31 -154.2967027592 0.438E-03 0.6178254246 0.0139663963 28978.9989 + 32 -154.2967248572 0.424E-03 0.6183298051 0.0139622912 30017.0979 + 33 -154.2969476282 0.428E-03 0.6195705198 0.0140013882 30108.3369 + 34 -154.2969154848 0.416E-03 0.6190895009 0.0140040947 31417.1889 + 35 -154.2969943831 0.412E-03 0.6198927127 0.0140126354 31660.1975 + 36 -154.2970708944 0.407E-03 0.6202655401 0.0140251117 32527.2215 + 37 -154.2971481575 0.404E-03 0.6208768436 0.0140402237 33183.3231 + 38 -154.2971419664 0.393E-03 0.6209653990 0.0140364670 33256.9063 + 39 -154.2971185586 0.383E-03 0.6205112313 0.0140385686 34480.3628 + 40 -154.2971649400 0.376E-03 0.6205773177 0.0140510688 34747.3677 + 41 -154.2971870970 0.350E-03 0.6205988912 0.0140558822 35331.2048 + 42 -154.2971175136 0.349E-03 0.6196309848 0.0140521413 35922.1037 + 43 -154.2971541008 0.343E-03 0.6198514940 0.0140583861 37486.6282 + 45 -154.2970566861 0.350E-03 0.6189939624 0.0140475921 37782.6227 + 46 -154.2970236996 0.344E-03 0.6185579039 0.0140437993 38068.7983 + 47 -154.2970457289 0.338E-03 0.6185496750 0.0140474620 38967.4314 + 48 -154.2970893227 0.333E-03 0.6190585323 0.0140496794 39479.1978 + 49 -154.2970892167 0.320E-03 0.6190210579 0.0140535097 40407.4009 + 50 -154.2970735880 0.313E-03 0.6188156563 0.0140528835 40753.6500 + 52 -154.2971453363 0.305E-03 0.6194041808 0.0140605639 41819.5388 + 54 -154.2969951832 0.315E-03 0.6182999755 0.0140392805 42384.9810 + 55 -154.2969932651 0.309E-03 0.6185469515 0.0140338016 42702.7931 + 56 -154.2969221769 0.311E-03 0.6181549683 0.0140212224 43169.6369 + 57 -154.2968598362 0.312E-03 0.6175235524 0.0140140941 43494.8032 + 58 -154.2969155124 0.312E-03 0.6179597475 0.0140210514 44041.1735 + 60 -154.2969801194 0.311E-03 0.6182021279 0.0140322654 44545.3982 + 61 -154.2969764883 0.306E-03 0.6179963130 0.0140376561 45350.5178 + 62 -154.2970884125 0.321E-03 0.6189114169 0.0140534922 45554.2295 + 63 -154.2971371217 0.320E-03 0.6191238578 0.0140636512 46606.5972 + 66 -154.2971077144 0.310E-03 0.6186616608 0.0140627252 46895.4242 + 67 -154.2970717481 0.308E-03 0.6184137743 0.0140559519 47636.3794 + 69 -154.2970230611 0.301E-03 0.6178800700 0.0140503169 48454.7585 + 71 -154.2969948174 0.299E-03 0.6174467439 0.0140544260 49944.8466 + 74 -154.2971085210 0.304E-03 0.6182215426 0.0140731121 50696.8701 + 75 -154.2970687523 0.303E-03 0.6179052273 0.0140680235 50962.6327 + 76 -154.2971000153 0.300E-03 0.6179933528 0.0140752649 51804.9481 + 77 -154.2970895139 0.297E-03 0.6178954809 0.0140738648 51977.7873 + 78 -154.2970886144 0.293E-03 0.6177009364 0.0140767376 53059.6864 + 80 -154.2970768057 0.297E-03 0.6178184519 0.0140720762 53562.0435 + 81 -154.2971272828 0.298E-03 0.6180419043 0.0140822762 55004.4291 + 83 -154.2971361240 0.297E-03 0.6181741765 0.0140813369 55304.1288 + 85 -154.2971890688 0.293E-03 0.6185474376 0.0140897619 55903.7165 + 86 -154.2971941102 0.289E-03 0.6184344539 0.0140918663 56353.8757 + 87 -154.2972498093 0.294E-03 0.6187311366 0.0141046408 57020.6131 + 89 -154.2972827207 0.289E-03 0.6188597583 0.0141121634 57508.3748 + 91 -154.2972218071 0.286E-03 0.6184381916 0.0141035043 58332.0160 + 92 -154.2972485158 0.284E-03 0.6184844069 0.0141092953 58595.3594 + 93 -154.2972348784 0.282E-03 0.6182730522 0.0141086420 59434.8004 + 96 -154.2971880414 0.277E-03 0.6178504720 0.0141024444 61316.7351 + 98 -154.2971986514 0.274E-03 0.6179905953 0.0141026727 61417.9170 + 100 -154.2971734694 0.271E-03 0.6176393471 0.0141014039 62339.1910 + 103 -154.2971517365 0.263E-03 0.6171514071 0.0141051804 62583.6370 + 104 -154.2971361373 0.269E-03 0.6170479924 0.0141003605 63383.4976 + 106 -154.2971035550 0.265E-03 0.6170291973 0.0140917747 63474.5132 + 107 -154.2971277895 0.264E-03 0.6172737276 0.0140953233 63823.6532 + 109 -154.2971703229 0.261E-03 0.6175612100 0.0141021852 64434.6745 + 110 -154.2971111561 0.265E-03 0.6171754103 0.0140932527 64784.8363 + 111 -154.2971050249 0.263E-03 0.6170828626 0.0140927628 65119.7915 + 112 -154.2971247295 0.261E-03 0.6171237341 0.0140971632 65433.5085 + 113 -154.2971657597 0.262E-03 0.6174453842 0.0141026700 66477.9765 + 115 -154.2972157870 0.268E-03 0.6180714181 0.0141081132 68760.6449 + 122 -154.2971034515 0.252E-03 0.6168889885 0.0140974580 69875.8009 + 124 -154.2970894585 0.248E-03 0.6167405411 0.0140957331 70153.7776 + 125 -154.2970853630 0.246E-03 0.6166759920 0.0140954340 70681.5019 + 126 -154.2971002575 0.245E-03 0.6167632316 0.0140973639 71167.4791 + 127 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0.6170460205 0.0141074935 80398.9012 + 153 -154.2971425032 0.225E-03 0.6168663323 0.0141040399 80741.2538 + 154 -154.2971307559 0.224E-03 0.6166737763 0.0141042011 81300.0793 + 155 -154.2970952043 0.219E-03 0.6164419275 0.0140995083 81720.0676 + 156 -154.2970996000 0.217E-03 0.6165615721 0.0140990801 82341.0147 + 157 -154.2971052239 0.216E-03 0.6166220742 0.0140992814 82431.3783 + 158 -154.2970875777 0.215E-03 0.6164586552 0.0140972834 82579.2459 + 159 -154.2970753164 0.214E-03 0.6163748279 0.0140948101 83292.2593 + 160 -154.2970590584 0.213E-03 0.6162195448 0.0140931850 83473.7205 + 161 -154.2970998524 0.216E-03 0.6165564182 0.0140987981 83717.4282 + 162 -154.2970698119 0.217E-03 0.6163109347 0.0140948150 83898.6934 + 163 -154.2970635972 0.216E-03 0.6161939620 0.0140954236 84772.9953 + 164 -154.2970498102 0.215E-03 0.6161254022 0.0140924403 84872.7598 + 165 -154.2970570620 0.214E-03 0.6161311959 0.0140936600 84912.7339 + 166 -154.2970639414 0.212E-03 0.6161176648 0.0140957431 85029.4344 + 167 -154.2970637494 0.211E-03 0.6160556609 0.0140966494 85334.1830 + 168 -154.2970550628 0.210E-03 0.6160089177 0.0140956869 86317.0660 + 169 -154.2970371887 0.209E-03 0.6157386898 0.0140956188 86458.3840 + 170 -154.2970530994 0.209E-03 0.6158643247 0.0140979853 87208.2593 + 172 -154.2970130942 0.202E-03 0.6154250715 0.0140951548 87855.4807 + 173 -154.2970055447 0.201E-03 0.6154124417 0.0140939348 88176.0470 + 174 -154.2970126607 0.200E-03 0.6154791233 0.0140944686 88888.7504 + 175 -154.2970074679 0.199E-03 0.6153718796 0.0140943681 89158.6312 + 176 -154.2969946965 0.198E-03 0.6152506014 0.0140931490 89348.0236 + 177 -154.2970038386 0.197E-03 0.6153455792 0.0140939512 89633.0704 + 178 -154.2970187916 0.197E-03 0.6155744335 0.0140943202 89713.3195 + 179 -154.2970128668 0.196E-03 0.6155046571 0.0140939874 89787.8361 + 180 -154.2969995711 0.195E-03 0.6154405878 0.0140916848 90178.9409 + 181 -154.2970115268 0.195E-03 0.6155327543 0.0140938523 90488.3531 + 182 -154.2970016343 0.194E-03 0.6154580063 0.0140926096 92244.4223 + 188 -154.2970007418 0.190E-03 0.6153618665 0.0140930973 92833.3005 + 189 -154.2969878942 0.189E-03 0.6152966622 0.0140915834 92890.6906 + 190 -154.2969791416 0.188E-03 0.6151829924 0.0140914389 93289.4395 + 191 -154.2969797964 0.186E-03 0.6152904374 0.0140882535 93887.0659 + 192 -154.2969825080 0.186E-03 0.6152847234 0.0140893181 94453.9367 + 194 -154.2969685510 0.185E-03 0.6151032092 0.0140887201 94585.4943 + 195 -154.2969623740 0.184E-03 0.6150789116 0.0140875200 94739.0651 + 196 -154.2969683482 0.184E-03 0.6151464686 0.0140877787 95067.9991 + 197 -154.2969536781 0.183E-03 0.6150046677 0.0140863524 95399.4481 + 198 -154.2969476681 0.182E-03 0.6149368518 0.0140856897 95903.0156 + 200 -154.2969511679 0.182E-03 0.6149326906 0.0140873239 95987.6287 + 201 -154.2969569476 0.181E-03 0.6149927290 0.0140876385 96932.6603 + 202 -154.2969811236 0.182E-03 0.6151293800 0.0140917338 97036.7838 + 203 -154.2969679590 0.182E-03 0.6150151838 0.0140906778 97202.2877 + 205 -154.2969649028 0.180E-03 0.6150124841 0.0140899541 97352.8249 + 206 -154.2969887277 0.181E-03 0.6152196168 0.0140929297 97512.9435 + 207 -154.2969695389 0.181E-03 0.6150560495 0.0140904821 98877.4859 + 211 -154.2969899175 0.181E-03 0.6152384753 0.0140925580 99121.1615 + 214 -154.2970148041 0.181E-03 0.6155627853 0.0140940651 99654.3101 + 215 -154.2969936939 0.181E-03 0.6154200545 0.0140908952 ********** + 216 -154.2969961370 0.181E-03 0.6154415364 0.0140909010 ********** + 217 -154.2970136748 0.181E-03 0.6155594328 0.0140937461 ********** + 218 -154.2970054178 0.180E-03 0.6154469885 0.0140933431 ********** + 221 -154.2970160469 0.178E-03 0.6155202745 0.0140945159 ********** + 222 -154.2970240950 0.178E-03 0.6156347618 0.0140949791 ********** + 223 -154.2970452910 0.178E-03 0.6157464195 0.0140987671 ********** + 224 -154.2970382754 0.178E-03 0.6156797044 0.0140977955 ********** + 226 -154.2970630640 0.178E-03 0.6158917045 0.0141007001 ********** + 231 -154.2970508868 0.175E-03 0.6157575822 0.0140991420 ********** + 232 -154.2970478866 0.175E-03 0.6157356747 0.0140988251 ********** + 233 -154.2970309384 0.175E-03 0.6156025873 0.0140965861 ********** + 239 -154.2970126328 0.172E-03 0.6154229319 0.0140942493 ********** +========== ================= =========== =============== =============== ================= + n_d = 8350914 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308523.599354 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308523.616508 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8689015398579136 + +Summary at N_det = 8350914 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20957951 +# PT2 -0.08742310 0.00017130 +# rPT2 -0.08620821 0.00016892 +# +# E+PT2 -154.29700261 0.00017130 +# E+rPT2 -154.29578771 0.00016892 +# ============ ============================= + + N_det = 8350914 + N_states = 1 + N_sop = 753865 + + * State 1 + < S^2 > = 2.970295773005979E-012 + E = -154.209579506827 + Variance = 0.615359663608251 + PT norm = 0.118712259840430 + PT2 = -8.742310405110723E-002 + rPT2 = -8.620820622913770E-002 + E+PT2 = -154.297002610878 +/- 1.712982799296144E-004 + E+rPT2 = -154.295787713056 +/- 1.689177889890049E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.503123972672 + Vee = 148.503922066412 + Vecp = 0.000000000000000E+000 + T = 153.921276238696 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0879 -154.37783166 + -0.0904 -154.35494364 + -0.0956 -154.34006055 + -0.1143 -154.31970876 + -0.1532 -154.31284062 + -0.2053 -154.31098870 + -0.2607 -154.31080645 + =========== =================== + +* Number of unique beta determinants 1629263 +* Number of unique alpha determinants 1629263 + +.. >>>>> [ RES MEM : 57.389568 GB ] [ VIRT MEM : 66.534752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321636.433163 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16701832 +* Number of threads for diagonalization 72 +* Memory(Gb) 29.58526179194450 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2095795081 0.000000 0.792E-03 + 2 -154.2132231619 0.000000 0.751E-04 + 3 -154.2132969253 0.000000 0.136E-04 + 4 -154.2133217844 0.000000 0.259E-05 + 5 -154.2133294595 0.000000 0.406E-06 + 6 -154.2133306693 0.000000 0.106E-06 + 7 -154.2133308686 0.000000 0.103E-07 + 8 -154.2133308965 0.000000 0.154E-08 + 9 -154.2133308998 0.000000 0.138E-09 + 10 -154.2133309002 0.000000 0.212E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 74.620289 GB ] [ VIRT MEM : 86.748940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451730.135797 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 58.443455 GB ] [ VIRT MEM : 67.584862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451732.068808 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2133309001880 +* S^2 of state 1 0.1576468936495381E-12 +* Saved determinants 16701832 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452083.683178 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452083.718603 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2133309001880 + +.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452098.328757 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452098.362864 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 18312849 +* Number of fragmented tasks 68822 +* Number of threads for PT2 24 +* Memory (Gb) 106.3170840880275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2962454961 0.644E-03 0.5836384882 0.0133524738 14659.1508 + 4 -154.2966285001 0.564E-03 0.5865636443 0.0134085518 16993.1339 + 5 -154.2973693298 0.899E-03 0.5911694724 0.0135114975 19597.3025 + 6 -154.2973628160 0.724E-03 0.5916533802 0.0135091053 22070.3365 + 7 -154.2972524210 0.617E-03 0.5932103396 0.0134473603 24444.6832 + 8 -154.2971881551 0.563E-03 0.5914325729 0.0134588653 26973.4160 + 9 -154.2970707392 0.509E-03 0.5896984025 0.0134416952 29512.9495 + 10 -154.2975459130 0.667E-03 0.5933439494 0.0135108511 30353.7991 + 11 -154.2973975976 0.637E-03 0.5925082477 0.0134929120 32222.7918 + 12 -154.2972360609 0.604E-03 0.5908846883 0.0134724349 34609.0154 + 13 -154.2974383638 0.591E-03 0.5929694059 0.0134970267 36176.5392 + 14 -154.2975349314 0.555E-03 0.5933620123 0.0135142942 38342.9701 + 15 -154.2976720968 0.535E-03 0.5948097503 0.0135261377 41392.7860 + 17 -154.2975083696 0.492E-03 0.5923854139 0.0135195566 42226.5780 + 18 -154.2973886318 0.479E-03 0.5918644308 0.0134993638 44662.3591 + 19 -154.2973693255 0.453E-03 0.5923695763 0.0134867474 46304.5488 + 20 -154.2973683678 0.430E-03 0.5929450389 0.0134769258 48214.8371 + 21 -154.2972879696 0.410E-03 0.5922495011 0.0134632241 48931.8229 + 22 -154.2973043695 0.391E-03 0.5923982991 0.0134632400 51445.6576 + 23 -154.2974290285 0.394E-03 0.5938822139 0.0134676657 52153.8191 + 24 -154.2973870608 0.379E-03 0.5934580508 0.0134633497 54153.8684 + 25 -154.2975902841 0.418E-03 0.5960055844 0.0134759458 55331.8977 + 26 -154.2976546774 0.406E-03 0.5960127272 0.0134947755 56337.4987 + 27 -154.2974729328 0.432E-03 0.5946792693 0.0134696964 58224.6299 + 28 -154.2975418491 0.422E-03 0.5948702569 0.0134839231 59922.7311 + 29 -154.2974661642 0.414E-03 0.5947299616 0.0134679055 61832.1834 + 30 -154.2975001525 0.401E-03 0.5952257320 0.0134656044 63769.7694 + 31 -154.2976067153 0.422E-03 0.5968100963 0.0134704508 65277.9671 + 32 -154.2977754957 0.443E-03 0.5981793736 0.0134886318 67065.5094 + 33 -154.2978760071 0.441E-03 0.5991961380 0.0134959304 69598.6715 + 34 -154.2978521640 0.428E-03 0.5991525060 0.0134894787 70987.2295 + 35 -154.2978609179 0.416E-03 0.5992202739 0.0134906468 73706.7027 + 37 -154.2978031938 0.399E-03 0.5988161266 0.0134843015 74193.3788 + 38 -154.2976829699 0.406E-03 0.5980832650 0.0134632854 74901.8825 + 39 -154.2977302967 0.382E-03 0.5985387032 0.0134660354 75992.0924 + 40 -154.2977269680 0.372E-03 0.5986271306 0.0134636812 77322.9885 + 41 -154.2977230569 0.363E-03 0.5988791547 0.0134594193 78950.7771 + 42 -154.2976983881 0.355E-03 0.5986487439 0.0134565255 80673.8578 + 43 -154.2977782436 0.356E-03 0.5997752822 0.0134628081 82345.0205 + 44 -154.2978164084 0.350E-03 0.6000682753 0.0134677674 82818.3635 + 45 -154.2977599120 0.343E-03 0.5996030517 0.0134616714 84216.2022 + 46 -154.2978035522 0.338E-03 0.6001635507 0.0134636140 84507.2520 + 47 -154.2977753662 0.332E-03 0.6000643574 0.0134586811 86373.3120 + 48 -154.2978108020 0.327E-03 0.6001501685 0.0134640798 87998.3324 + 49 -154.2978766408 0.327E-03 0.6009770174 0.0134666568 88284.3738 + 50 -154.2979138065 0.322E-03 0.6011246920 0.0134744328 90022.6171 + 51 -154.2979715417 0.321E-03 0.6015262415 0.0134822201 91289.6032 + 52 -154.2979501540 0.316E-03 0.6014674034 0.0134767402 92451.2197 + 53 -154.2980660471 0.302E-03 0.6023529423 0.0134948093 93237.6805 + 54 -154.2980857287 0.297E-03 0.6026974894 0.0134936548 94377.7055 + 55 -154.2980485109 0.294E-03 0.6024570513 0.0134874000 95786.7672 + 56 -154.2980337625 0.289E-03 0.6021643894 0.0134882673 96153.3255 + 57 -154.2980422753 0.284E-03 0.6019553582 0.0134959372 96442.8681 + 58 -154.2980675720 0.281E-03 0.6021367524 0.0134996181 97881.0245 + 59 -154.2980321989 0.278E-03 0.6022651300 0.0134899135 98074.1338 + 60 -154.2980116774 0.274E-03 0.6020067147 0.0134899983 98984.8178 + 61 -154.2979789539 0.272E-03 0.6016809514 0.0134860656 99541.5007 + 62 -154.2979902624 0.267E-03 0.6018077178 0.0134860793 ********** + 63 -154.2979716744 0.264E-03 0.6016188122 0.0134828220 ********** + 64 -154.2980015511 0.262E-03 0.6021246943 0.0134837467 ********** + 65 -154.2980612361 0.265E-03 0.6024399744 0.0134945021 ********** + 66 -154.2980270620 0.263E-03 0.6021884887 0.0134891065 ********** + 67 -154.2980221877 0.259E-03 0.6021673803 0.0134874786 ********** + 68 -154.2980801339 0.262E-03 0.6025679770 0.0134957061 ********** + 69 -154.2980826726 0.258E-03 0.6027615217 0.0134936150 ********** + 70 -154.2980416594 0.257E-03 0.6022873175 0.0134911019 ********** + 71 -154.2980787545 0.257E-03 0.6026676242 0.0134961907 ********** + 72 -154.2980863157 0.253E-03 0.6026258606 0.0134982232 ********** + 73 -154.2980845123 0.250E-03 0.6026084992 0.0134979095 ********** + 74 -154.2980611828 0.247E-03 0.6024596675 0.0134948318 ********** + 75 -154.2980177278 0.248E-03 0.6021759931 0.0134883948 ********** + 76 -154.2980214313 0.245E-03 0.6023336784 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0.232E-03 0.6032109922 0.0134891231 ********** + 93 -154.2980724155 0.230E-03 0.6030706573 0.0134869459 ********** + 94 -154.2980880551 0.228E-03 0.6032569701 0.0134875008 ********** + 95 -154.2980889939 0.225E-03 0.6032192717 0.0134883879 ********** + 96 -154.2981295718 0.227E-03 0.6035658305 0.0134926335 ********** + 97 -154.2981397087 0.225E-03 0.6037063713 0.0134935457 ********** + 98 -154.2981794554 0.226E-03 0.6041207452 0.0134976524 ********** + 99 -154.2981618258 0.224E-03 0.6039767608 0.0134954634 ********** + 100 -154.2981467607 0.222E-03 0.6038368201 0.0134928820 ********** + 101 -154.2981288428 0.221E-03 0.6036698258 0.0134905012 ********** + 102 -154.2981338617 0.219E-03 0.6040085452 0.0134883395 ********** + 103 -154.2981325816 0.217E-03 0.6038976466 0.0134903510 ********** + 104 -154.2981204247 0.215E-03 0.6037481628 0.0134897971 ********** + 105 -154.2981170759 0.213E-03 0.6037363661 0.0134895180 ********** + 106 -154.2980563852 0.199E-03 0.6033429421 0.0134779693 ********** + 107 -154.2980596571 0.197E-03 0.6033008791 0.0134796733 ********** + 108 -154.2980353946 0.197E-03 0.6029984382 0.0134783218 ********** + 109 -154.2980891728 0.202E-03 0.6036164013 0.0134833984 ********** + 111 -154.2980950843 0.199E-03 0.6037562072 0.0134818958 ********** + 113 -154.2981527728 0.201E-03 0.6042191331 0.0134885482 ********** + 115 -154.2981196441 0.205E-03 0.6040332947 0.0134834349 ********** + 116 -154.2980960756 0.204E-03 0.6038554683 0.0134800675 ********** + 118 -154.2981340563 0.203E-03 0.6042266113 0.0134820415 ********** + 120 -154.2981440306 0.200E-03 0.6042171424 0.0134850098 ********** + 122 -154.2981709635 0.198E-03 0.6044869173 0.0134869490 ********** + 123 -154.2981805040 0.196E-03 0.6045641959 0.0134875396 ********** + 124 -154.2981513157 0.197E-03 0.6043292418 0.0134835916 ********** + 125 -154.2981274347 0.197E-03 0.6040759078 0.0134815844 ********** + 126 -154.2981242067 0.195E-03 0.6039456792 0.0134830614 ********** + 127 -154.2980467107 0.195E-03 0.6031899733 0.0134764975 ********** + 128 -154.2980062357 0.198E-03 0.6027958161 0.0134714753 ********** + 129 -154.2980193322 0.197E-03 0.6028172849 0.0134748143 ********** + 130 -154.2980263281 0.196E-03 0.6028766624 0.0134749717 ********** + 131 -154.2980437772 0.195E-03 0.6030955812 0.0134760270 ********** + 132 -154.2980541913 0.194E-03 0.6031963819 0.0134769240 ********** + 133 -154.2980285809 0.194E-03 0.6029453552 0.0134738154 ********** + 134 -154.2980101661 0.193E-03 0.6028080518 0.0134706179 ********** + 135 -154.2980159349 0.192E-03 0.6028512836 0.0134717105 ********** + 137 -154.2980066525 0.191E-03 0.6027934237 0.0134698862 ********** + 139 -154.2979974777 0.189E-03 0.6026720868 0.0134694992 ********** + 140 -154.2979992543 0.188E-03 0.6026836298 0.0134703399 ********** + 141 -154.2980036522 0.187E-03 0.6026163179 0.0134727468 ********** + 142 -154.2980043286 0.185E-03 0.6026115517 0.0134722202 ********** + 143 -154.2979877436 0.185E-03 0.6024674421 0.0134708530 ********** + 144 -154.2979914485 0.184E-03 0.6026505183 0.0134685254 ********** + 146 -154.2979823941 0.181E-03 0.6025582102 0.0134672564 ********** + 147 -154.2979742069 0.180E-03 0.6025050670 0.0134654056 ********** + 148 -154.2979217331 0.176E-03 0.6018738457 0.0134638745 ********** + 149 -154.2979469774 0.177E-03 0.6020877577 0.0134673780 ********** + 150 -154.2979518214 0.176E-03 0.6021130899 0.0134681419 ********** + 151 -154.2979377375 0.175E-03 0.6019968172 0.0134663687 ********** + 152 -154.2979439911 0.174E-03 0.6020117686 0.0134690548 ********** + 153 -154.2979315680 0.173E-03 0.6019058368 0.0134673727 ********** + 154 -154.2979345107 0.172E-03 0.6019226951 0.0134677537 ********** + 155 -154.2979529289 0.172E-03 0.6021619635 0.0134690118 ********** + 156 -154.2979327083 0.172E-03 0.6020845472 0.0134648864 ********** + 157 -154.2979234090 0.171E-03 0.6020167430 0.0134628989 ********** + 158 -154.2979334970 0.170E-03 0.6021026562 0.0134637050 ********** + 159 -154.2979552192 0.171E-03 0.6023829779 0.0134648045 ********** + 162 -154.2979282713 0.169E-03 0.6020730105 0.0134628555 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634459.900283 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634459.935767 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 16701832 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.21333090 +# PT2 -0.08459737 0.00016871 +# rPT2 -0.08347358 0.00016647 +# +# E+PT2 -154.29792827 0.00016871 +# E+rPT2 -154.29680448 0.00016647 +# ============ ============================= + + N_det = 16701832 + N_states = 1 + N_sop = 1244240 + + * State 1 + < S^2 > = 1.576468936495381E-013 + E = -154.213330900188 + Variance = 0.602073010497668 + PT norm = 0.116029545619819 + PT2 = -8.459737113893558E-002 + rPT2 = -8.347357841823391E-002 + E+PT2 = -154.297928271327 +/- 1.687071506769178E-004 + E+rPT2 = -154.296804478606 +/- 1.664660424095029E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.511002678294 + Vee = 148.499614697589 + Vecp = 0.000000000000000E+000 + T = 153.929710919780 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0862 -154.32784090 + -0.0879 -154.34500315 + -0.0904 -154.34644949 + -0.0956 -154.34026101 + -0.1143 -154.32193218 + -0.1532 -154.31418997 + -0.2053 -154.31194449 + =========== =================== + +Wall time: 176:17:42 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.natorb.out new file mode 100644 index 0000000..3b01ec6 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.natorb.out @@ -0,0 +1,462 @@ +Date: 12/03/2021 18:54:25 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.017745 s ] [ CPU TIME: 0.031808 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032121 s ] [ CPU TIME: 0.032378 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042347 s ] [ CPU TIME: 0.033408 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051783 s ] [ CPU TIME: 0.034433 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170273 s ] [ CPU TIME: 2.912326 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199988 s ] [ CPU TIME: 4.677467 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 16701832 +* Dimension of the psi arrays 16701832 +* N_int 5 + Read psi_det +* Number of unique beta determinants 1629263 +* Number of unique alpha determinants 1629263 + Read psi_coef 16701832 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.343430 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 561.532499 s ] [ CPU TIME: 18051.459439 s ] <<<<< .. + +* Number of active MOs 272 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 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27.9999912495 + 272 0.0000018815 27.9999931310 + 273 0.0000018762 27.9999950072 + 274 0.0000017883 27.9999967955 + 275 0.0000016736 27.9999984691 + 276 0.0000015309 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 561.598754 s ] [ CPU TIME: 18056.146825 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 561.599621 s ] [ CPU TIME: 18056.209194 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:09:28 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.nofci.out new file mode 100644 index 0000000..21ab48e --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.nofci.out @@ -0,0 +1,4284 @@ +Date: 12/03/2021 19:03:54 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.147620 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004769 s ] [ CPU TIME: 0.369931 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030270 s ] [ CPU TIME: 1.870541 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039769 s ] [ CPU TIME: 2.429648 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067616 s ] [ CPU TIME: 4.047482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070927 s ] [ CPU TIME: 4.246054 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078486 s ] [ CPU TIME: 4.598286 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084899 s ] [ CPU TIME: 4.904448 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088959 s ] [ CPU TIME: 5.174761 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089901 s ] [ CPU TIME: 5.241067 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255262 s ] [ CPU TIME: 15.561202 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.276093 s ] [ CPU TIME: 16.993544 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285013 s ] [ CPU TIME: 17.606609 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.287670 s ] [ CPU TIME: 17.788565 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7398.28274536133 MB + Number of AO integrals : 625408134 + cpu time : 7906.55407900000 s + wall time : 125.429195165634 s ( x 63.0359946785841 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.374065 GB ] [ VIRT MEM : 12.847820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.722597 s ] [ CPU TIME: 7916.006483 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 19.06250 % in 62.0349509716034 s 9583.89732742310 MB + 34.06250 % in 127.188840150833 s 11351.7445220947 MB + 56.56250 % in 202.754263162613 s 11031.7433204651 MB + 86.87500 % in 264.808933019638 s 10889.4142570496 MB + Molecular integrals provided: + Size of MO map 10744.4060173035 MB + Number of MO integrals: 551397204 + cpu time : 18780.7844720000 s + wall time : 286.367980957031 s ( x 65.5826968128047 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.899929 s ] [ CPU TIME: 26693.398453 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.901497 s ] [ CPU TIME: 26693.501355 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.953253 s ] [ CPU TIME: 26696.907387 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.953907 s ] [ CPU TIME: 26696.950881 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 21.115833 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.032348 s ] [ CPU TIME: 26702.170228 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.558408 s ] [ CPU TIME: 26712.460372 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.559016 s ] [ CPU TIME: 26712.503973 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.631317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.559932 s ] [ CPU TIME: 26712.568473 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.566702 s ] [ CPU TIME: 26713.021716 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.567357 s ] [ CPU TIME: 26713.068774 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.581188 s ] [ CPU TIME: 26714.047197 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.581846 s ] [ CPU TIME: 26714.095985 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.560624 s ] [ CPU TIME: 26797.330819 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.574829 s ] [ CPU TIME: 26797.331586 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.623619 s ] [ CPU TIME: 26799.745340 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.624310 s ] [ CPU TIME: 26799.794244 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.668066 s ] [ CPU TIME: 26802.891096 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.727904 s ] [ CPU TIME: 26807.128731 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.851086 s ] [ CPU TIME: 26815.328972 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.851766 s ] [ CPU TIME: 26815.377392 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.852382 s ] [ CPU TIME: 26815.420795 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.858211 s ] [ CPU TIME: 26815.827490 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.858489 s ] [ CPU TIME: 26815.848356 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.859144 s ] [ CPU TIME: 26815.894440 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.870242 s ] [ CPU TIME: 26816.676851 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.870867 s ] [ CPU TIME: 26816.722126 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.871914 s ] [ CPU TIME: 26816.780831 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.873211 s ] [ CPU TIME: 26816.871273 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.875946 s ] [ CPU TIME: 26817.063196 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.376926 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.876503 s ] [ CPU TIME: 26817.102793 s ] <<<<< .. + +* Energy of state 1 -153.6347661403127 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.150414 s ] [ CPU TIME: 26835.976142 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.151047 s ] [ CPU TIME: 26836.022151 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.151789 s ] [ CPU TIME: 26836.075023 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.152082 s ] [ CPU TIME: 26836.096262 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.152349 s ] [ CPU TIME: 26836.115142 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6347661403127 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 23.379295 GB ] [ VIRT MEM : 30.002132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.203353 s ] [ CPU TIME: 26839.149290 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 23.381104 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.117659 s ] [ CPU TIME: 26869.396950 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.381195 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.125518 s ] [ CPU TIME: 26869.961282 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.189829 s ] [ CPU TIME: 26874.490649 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.5592591051790760E-02 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.63476614 +# PT2 -0.88989081 0.00000000 +# rPT2 -0.61816285 0.00000000 +# +# E+PT2 -154.52465695 0.00000000 +# E+rPT2 -154.25292899 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.634766140313 + Variance = 2.44470182475135 + PT norm = 0.663003337086094 + PT2 = -0.889890805438423 + rPT2 = -0.618162846015496 + E+PT2 = -154.524656945751 +/- 0.000000000000000E+000 + E+rPT2 = -154.252928986328 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.191505 s ] [ CPU TIME: 26874.609703 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.446546978591 + Vee = 149.400960933003 + Vecp = 0.000000000000000E+000 + T = 153.542473744538 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.287621 s ] [ CPU TIME: 26881.419136 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.290325 s ] [ CPU TIME: 26881.604020 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.293162 s ] [ CPU TIME: 26881.795659 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.460903 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.329423 s ] [ CPU TIME: 26884.307174 s ] <<<<< .. + +* Energy of state 1 -153.6707339541929 +* S^2 of state 1 -0.5483280197268909E-18 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.389626 s ] [ CPU TIME: 26888.541956 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.389911 s ] [ CPU TIME: 26888.563012 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6707339541929 + +.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.400081 s ] [ CPU TIME: 26889.282685 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.400390 s ] [ CPU TIME: 26889.304739 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4111497636884451E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4139966371 0.712E-01 2.3696315682 0.2951634569 6.1396 + 8 -154.4754335301 0.00 2.3766841529 0.3460600452 6.1398 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.574004 s ] [ CPU TIME: 26957.132445 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.574306 s ] [ CPU TIME: 26957.154080 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5160623719091116E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67073395 +# PT2 -0.80469958 0.00000000 +# rPT2 -0.59781848 0.00000000 +# +# E+PT2 -154.47543353 0.00000000 +# E+rPT2 -154.26855244 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = -5.483280197268909E-019 + E = -153.670733954193 + Variance = 2.37668415291377 + PT norm = 0.588268684518705 + PT2 = -0.804699575885265 + rPT2 = -0.597818484222559 + E+PT2 = -154.475433530078 +/- 0.000000000000000E+000 + E+rPT2 = -154.268552438415 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.533023274815 + Vee = 149.386569067471 + Vecp = 0.000000000000000E+000 + T = 153.607374092415 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6182 -154.72764713 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.478622 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.625744 s ] [ CPU TIME: 26960.687201 s ] <<<<< .. + +* Energy of state 1 -153.6866881815183 +* S^2 of state 1 -0.4988691577759229E-18 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.681647 s ] [ CPU TIME: 26964.551933 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.681931 s ] [ CPU TIME: 26964.572287 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6866881815183 + +.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.686930 s ] [ CPU TIME: 26964.923447 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 454.687264 s ] [ CPU TIME: 26964.947341 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4135292071849108E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.4008206936 0.672E-01 2.3263899260 0.2740478939 6.4572 + 18 -154.4604630729 0.00 2.3390935578 0.3208716875 6.4575 +========== ================= =========== =============== =============== ================= + n_d = 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.224433 s ] [ CPU TIME: 27096.706005 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.224692 s ] [ CPU TIME: 27096.725525 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7643839003773320E-01 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68668818 +# PT2 -0.77377489 0.00000000 +# rPT2 -0.58580625 0.00000000 +# +# E+PT2 -154.46046307 0.00000000 +# E+rPT2 -154.27249443 0.00000000 +# ============ ============================= + + N_det = 19 + N_states = 1 + N_sop = 9 + + * State 1 + < S^2 > = -4.988691577759229E-019 + E = -153.686688181518 + Variance = 2.33909355778951 + PT norm = 0.566455371140210 + PT2 = -0.773774891361335 + rPT2 = -0.585806251044417 + E+PT2 = -154.460463072880 +/- 0.000000000000000E+000 + E+rPT2 = -154.272494432563 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.540303445251 + Vee = 149.361515983642 + Vecp = 0.000000000000000E+000 + T = 153.623753119354 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5978 -154.46473552 + -0.6182 -154.63818356 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.480537 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.374657 s ] [ CPU TIME: 27107.137264 s ] <<<<< .. + +* Energy of state 1 -153.7028529537860 +* S^2 of state 1 0.1919945056942792E-18 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 26 +* Number of unique alpha determinants 26 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.440993 s ] [ CPU TIME: 27111.667635 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.441292 s ] [ CPU TIME: 27111.688688 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7028529537860 + +.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.445788 s ] [ CPU TIME: 27112.002366 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.446063 s ] [ CPU TIME: 27112.022089 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4185260385274887E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3574917399 0.987E-01 2.2357330377 0.2394219515 7.3235 + 30 -154.4257114274 0.103E-01 2.2855093256 0.2836382345 11.2303 + 39 -154.4453186880 0.00 2.2979158882 0.2977785776 11.5489 +========== ================= =========== =============== =============== ================= + n_d = 40 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.034315 s ] [ CPU TIME: 27363.793792 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.034586 s ] [ CPU TIME: 27363.812697 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1015288606166152 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70285295 +# PT2 -0.74246573 0.00000000 +# rPT2 -0.57210509 0.00000000 +# +# E+PT2 -154.44531869 0.00000000 +# E+rPT2 -154.27495805 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = 1.919945056942792E-019 + E = -153.702852953786 + Variance = 2.29791588821921 + PT norm = 0.545690917639094 + PT2 = -0.742465734184963 + rPT2 = -0.572105093275283 + E+PT2 = -154.445318687971 +/- 0.000000000000000E+000 + E+rPT2 = -154.274958047061 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.547159434103 + Vee = 149.335055717151 + Vecp = 0.000000000000000E+000 + T = 153.640904602430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5858 -154.37782865 + -0.5978 -154.41684991 + -0.6182 -154.55406915 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.483017 GB ] [ VIRT MEM : 30.122517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.093112 s ] [ CPU TIME: 27367.616855 s ] <<<<< .. + +* Energy of state 1 -153.7294464052824 +* S^2 of state 1 -0.6872217008270306E-18 +* Saved determinants 84 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 44 +* Number of unique alpha determinants 44 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.169107 s ] [ CPU TIME: 27372.633916 s ] <<<<< .. + +* Number of generators 84 + +.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.169376 s ] [ CPU TIME: 27372.652693 s ] <<<<< .. + +* Number of selectors 84 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7294464052824 + +.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.175332 s ] [ CPU TIME: 27373.056562 s ] <<<<< .. + +* Number of generators 84 + +.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 473.175617 s ] [ CPU TIME: 27373.076601 s ] <<<<< .. + +* Number of selectors 84 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 84 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4289955899119377E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3500012629 0.776E-01 2.1578859851 0.2166229307 12.4766 + 70 -154.4077734821 0.648E-02 2.2199387997 0.2518573526 14.9328 + 80 -154.4219805064 0.00 2.2324562229 0.2611576821 15.2071 +========== ================= =========== =============== =============== ================= + n_d = 84 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.448040 s ] [ CPU TIME: 28162.690955 s ] <<<<< .. + +* Number of generators 84 + +.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.448355 s ] [ CPU TIME: 28162.712050 s ] <<<<< .. + +* Number of selectors 84 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1424842443021830 + +Summary at N_det = 84 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72944641 +# PT2 -0.69253410 0.00000000 +# rPT2 -0.54912570 0.00000000 +# +# E+PT2 -154.42198051 0.00000000 +# E+rPT2 -154.27857211 0.00000000 +# ============ ============================= + + N_det = 84 + N_states = 1 + N_sop = 24 + + * State 1 + < S^2 > = -6.872217008270306E-019 + E = -153.729446405282 + Variance = 2.23245622292521 + PT norm = 0.511035891237703 + PT2 = -0.692534101165992 + rPT2 = -0.549125704879857 + E+PT2 = -154.421980506448 +/- 0.000000000000000E+000 + E+rPT2 = -154.278572110162 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.567377611796 + Vee = 149.300284051332 + Vecp = 0.000000000000000E+000 + T = 153.669300994445 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5721 -154.36493537 + -0.5858 -154.36912694 + -0.5978 -154.38802283 + -0.6182 -154.47499235 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.492863 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.517775 s ] [ CPU TIME: 28167.323589 s ] <<<<< .. + +* Energy of state 1 -153.7654907517372 +* S^2 of state 1 -0.7485899740603968E-19 +* Saved determinants 173 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 86 +* Number of unique alpha determinants 86 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.579650 s ] [ CPU TIME: 28171.476420 s ] <<<<< .. + +* Number of generators 173 + +.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.579928 s ] [ CPU TIME: 28171.497138 s ] <<<<< .. + +* Number of selectors 173 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7654907517372 + +.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.585398 s ] [ CPU TIME: 28171.889255 s ] <<<<< .. + +* Number of generators 173 + +.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.585672 s ] [ CPU TIME: 28171.909432 s ] <<<<< .. + +* Number of selectors 173 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 173 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4501726370304823E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2959382228 0.108 1.9727663568 0.1728307541 18.5913 + 76 -154.3890672519 0.799E-02 2.1431329993 0.2174508876 20.0670 + 126 -154.3931291348 0.620E-02 2.1324524208 0.2206638375 21.1717 + 139 -154.3927827480 0.562E-02 2.1274725907 0.2208562226 25.0562 + 161 -154.3947059164 0.549E-02 2.1328205854 0.2219200597 26.1962 + 167 -154.3992425031 0.00 2.1408948207 0.2239641532 26.3522 +========== ================= =========== =============== =============== ================= + n_d = 173 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.969208 s ] [ CPU TIME: 29795.176037 s ] <<<<< .. + +* Number of generators 173 + +.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.969496 s ] [ CPU TIME: 29795.195775 s ] <<<<< .. + +* Number of selectors 173 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1973214258885903 + +Summary at N_det = 173 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76549075 +# PT2 -0.63375175 0.00000000 +# rPT2 -0.51778620 0.00000000 +# +# E+PT2 -154.39924250 0.00000000 +# E+rPT2 -154.28327695 0.00000000 +# ============ ============================= + + N_det = 173 + N_states = 1 + N_sop = 53 + + * State 1 + < S^2 > = -7.485899740603968E-020 + E = -153.765490751737 + Variance = 2.14089482067972 + PT norm = 0.473248511080985 + PT2 = -0.633751751337884 + rPT2 = -0.517786202855750 + E+PT2 = -154.399242503075 +/- 0.000000000000000E+000 + E+rPT2 = -154.283276954593 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.563249199055 + Vee = 149.235611867049 + Vecp = 0.000000000000000E+000 + T = 153.693800419531 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5491 -154.36100964 + -0.5721 -154.36251016 + -0.5858 -154.36491363 + -0.5978 -154.37479548 + -0.6182 -154.42520690 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.560658 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.126966 s ] [ CPU TIME: 29805.630923 s ] <<<<< .. + +* Energy of state 1 -153.8042922891386 +* S^2 of state 1 0.4503106856154618E-18 +* Saved determinants 349 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 146 +* Number of unique alpha determinants 146 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.201192 s ] [ CPU TIME: 29810.365051 s ] <<<<< .. + +* Number of generators 348 + +.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.201481 s ] [ CPU TIME: 29810.387492 s ] <<<<< .. + +* Number of selectors 348 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8042922891386 + +.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.206548 s ] [ CPU TIME: 29810.745548 s ] <<<<< .. + +* Number of generators 348 + +.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.206821 s ] [ CPU TIME: 29810.765704 s ] <<<<< .. + +* Number of selectors 348 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 348 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4920505717396736E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2980325912 0.745E-01 1.9500770500 0.1501616269 28.3976 + 140 -154.3660144523 0.576E-02 1.9985901630 0.1866955194 30.0732 + 163 -154.3693480793 0.602E-02 2.0084344724 0.1880384889 31.2533 + 194 -154.3719699970 0.588E-02 2.0191712267 0.1888204527 33.0893 + 209 -154.3739653461 0.578E-02 2.0327378071 0.1887931349 34.1643 + 210 -154.3739110484 0.575E-02 2.0323387226 0.1887914164 38.1243 + 214 -154.3736989318 0.564E-02 2.0307796822 0.1887847028 39.2064 + 234 -154.3740534113 0.552E-02 2.0328997574 0.1887894335 41.1253 + 278 -154.3752093095 0.538E-02 2.0357661080 0.1893686075 42.3630 + 281 -154.3750742935 0.532E-02 2.0348390328 0.1893586107 43.5572 + 282 -154.3750299266 0.531E-02 2.0345343910 0.1893553257 47.0205 + 284 -154.3749421300 0.527E-02 2.0339315436 0.1893488251 48.0464 + 316 -154.3772191693 0.543E-02 2.0403397997 0.1903673844 49.2932 + 341 -154.3790821458 0.00 2.0397203353 0.1914591281 49.5284 +========== ================= =========== =============== =============== ================= + n_d = 349 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 564.769585 s ] [ CPU TIME: 33224.329262 s ] <<<<< .. + +* Number of generators 348 + +.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 564.769928 s ] [ CPU TIME: 33224.351866 s ] <<<<< .. + +* Number of selectors 348 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2561061090267366 + +Summary at N_det = 349 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.80429229 +# PT2 -0.57478986 0.00000000 +# rPT2 -0.48242516 0.00000000 +# +# E+PT2 -154.37908215 0.00000000 +# E+rPT2 -154.28671745 0.00000000 +# ============ ============================= + + N_det = 349 + N_states = 1 + N_sop = 96 + + * State 1 + < S^2 > = 4.503106856154618E-019 + E = -153.804292289139 + Variance = 2.03972033534317 + PT norm = 0.437560427932442 + PT2 = -0.574789856637956 + rPT2 = -0.482425156755666 + E+PT2 = -154.379082145777 +/- 0.000000000000000E+000 + E+rPT2 = -154.286717445894 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.568761182518 + Vee = 149.174080502410 + Vecp = 0.000000000000000E+000 + T = 153.722042230232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5178 -154.33365552 + -0.5491 -154.34564997 + -0.5721 -154.35086440 + -0.5858 -154.35431763 + -0.5978 -154.36143177 + -0.6182 -154.39338877 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.247009 s ] [ CPU TIME: 33255.163881 s ] <<<<< .. + +* Energy of state 1 -153.8518343909771 +* S^2 of state 1 -0.1381727826306911E-18 +* Saved determinants 700 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 254 +* Number of unique alpha determinants 254 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.355359 s ] [ CPU TIME: 33261.775483 s ] <<<<< .. + +* Number of generators 700 + +.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.355643 s ] [ CPU TIME: 33261.796347 s ] <<<<< .. + +* Number of selectors 700 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8518343909771 + +.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.362107 s ] [ CPU TIME: 33262.247132 s ] <<<<< .. + +* Number of generators 700 + +.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 565.362360 s ] [ CPU TIME: 33262.265084 s ] <<<<< .. + +* Number of selectors 700 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 700 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5755693092942238E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2442547281 0.103 1.6315289350 0.1131280730 49.6775 + 282 -154.3535571325 0.637E-02 1.8995566196 0.1541926035 50.9809 + 289 -154.3530709365 0.622E-02 1.8966802465 0.1541260680 53.1585 + 291 -154.3539443033 0.625E-02 1.9009363958 0.1542839604 55.0115 + 301 -154.3539334831 0.634E-02 1.9012442676 0.1542721944 56.4799 + 339 -154.3544742112 0.601E-02 1.8994205886 0.1546787010 58.2965 + 350 -154.3551978912 0.600E-02 1.9017031710 0.1549577070 59.5765 + 358 -154.3545945613 0.587E-02 1.8993113494 0.1547682758 60.5836 + 362 -154.3543612975 0.581E-02 1.8980018704 0.1547315616 62.0145 + 369 -154.3534725988 0.573E-02 1.8954030298 0.1544189206 63.1395 + 376 -154.3526552933 0.564E-02 1.8938589473 0.1541002001 64.4691 + 393 -154.3530152354 0.552E-02 1.8952459884 0.1541789524 65.5805 + 399 -154.3538928790 0.556E-02 1.8997081307 0.1543285197 68.0095 + 419 -154.3560463731 0.562E-02 1.9097191446 0.1548455018 69.1035 + 430 -154.3559129403 0.549E-02 1.9093484614 0.1547833815 70.5538 + 439 -154.3554531253 0.538E-02 1.9067131433 0.1547149539 71.6219 + 443 -154.3552547602 0.533E-02 1.9055762617 0.1546854342 73.1157 + 459 -154.3546757830 0.515E-02 1.9034711427 0.1545078805 75.2965 + 479 -154.3565735023 0.519E-02 1.9116605621 0.1549367543 78.1594 + 504 -154.3577015916 0.512E-02 1.9144038135 0.1553972851 79.6085 + 507 -154.3575582933 0.509E-02 1.9136132791 0.1553739026 81.0425 + 519 -154.3576538908 0.508E-02 1.9136521988 0.1554629031 82.2615 + 535 -154.3578034413 0.497E-02 1.9150431897 0.1554293333 83.3265 + 540 -154.3573081851 0.493E-02 1.9134861612 0.1552549727 84.8965 + 553 -154.3586488989 0.499E-02 1.9173135746 0.1557407684 86.2635 + 564 -154.3592235890 0.500E-02 1.9177066972 0.1560805448 87.5262 + 571 -154.3590232424 0.494E-02 1.9178754112 0.1559565913 88.8845 + 585 -154.3598051661 0.492E-02 1.9219217743 0.1560683632 90.9755 + 607 -154.3598412048 0.484E-02 1.9196462059 0.1562943606 92.5825 + 610 -154.3597115801 0.481E-02 1.9189633729 0.1562705144 93.8966 + 628 -154.3616836763 0.491E-02 1.9243288514 0.1570434774 95.1802 + 640 -154.3611549358 0.482E-02 1.9216377511 0.1569385180 96.5212 + 651 -154.3614907833 0.483E-02 1.9224479813 0.1571059967 97.5238 + 677 -154.3604151976 0.465E-02 1.9170081638 0.1568886123 99.0070 + 687 -154.3592556362 0.00 1.9138282571 0.1564889288 99.8011 +========== ================= =========== =============== =============== ================= + n_d = 700 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.196745 s ] [ CPU TIME: 40202.331786 s ] <<<<< .. + +* Number of generators 700 + +.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.197022 s ] [ CPU TIME: 40202.350479 s ] <<<<< .. + +* Number of selectors 700 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3274577878542453 + +Summary at N_det = 700 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.85183439 +# PT2 -0.50742125 0.00000000 +# rPT2 -0.43876014 0.00000000 +# +# E+PT2 -154.35925564 0.00000000 +# E+rPT2 -154.29059453 0.00000000 +# ============ ============================= + + N_det = 700 + N_states = 1 + N_sop = 175 + + * State 1 + < S^2 > = -1.381727826306911E-019 + E = -153.851834390977 + Variance = 1.91382825707228 + PT norm = 0.395586815694020 + PT2 = -0.507421245257902 + rPT2 = -0.438760140839344 + E+PT2 = -154.359255636235 +/- 0.000000000000000E+000 + E+rPT2 = -154.290594531816 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.553896393766 + Vee = 149.090201849926 + Vecp = 0.000000000000000E+000 + T = 153.743513992126 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4824 -154.32955274 + -0.5178 -154.33120741 + -0.5491 -154.33790485 + -0.5721 -154.34248198 + -0.5858 -154.34573248 + -0.5978 -154.35099284 + -0.6182 -154.37191077 + =========== =================== + +* Number of unique alpha determinants 422 +* Number of unique beta determinants 422 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 23.771885 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.273373 s ] [ CPU TIME: 40207.419228 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.274057 s ] [ CPU TIME: 40207.469055 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.274632 s ] [ CPU TIME: 40207.510052 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.274908 s ] [ CPU TIME: 40207.530125 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1405 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3915291279554367E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8520029608 0.000110 0.257E-01 + 2 -153.9053560452 0.000016 0.243E-02 + 3 -153.9063363789 0.000003 0.124E-03 + 4 -153.9064479298 0.000000 0.265E-05 + 5 -153.9064515904 0.000000 0.825E-07 + 6 -153.9064517120 0.000000 0.229E-08 + 7 -153.9064517152 0.000000 0.294E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.320585 s ] [ CPU TIME: 40210.800322 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.320891 s ] [ CPU TIME: 40210.822824 s ] <<<<< .. + +* Energy of state 1 -153.9064517152470 +* S^2 of state 1 0.4024269226155758E-10 +* Saved determinants 1405 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.431177 s ] [ CPU TIME: 40216.526907 s ] <<<<< .. + +* Number of generators 1403 + +.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.431463 s ] [ CPU TIME: 40216.549065 s ] <<<<< .. + +* Number of selectors 1403 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9064517152470 + +.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.442868 s ] [ CPU TIME: 40217.365054 s ] <<<<< .. + +* Number of generators 1403 + +.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 665.443164 s ] [ CPU TIME: 40217.385493 s ] <<<<< .. + +* Number of selectors 1403 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 +* Number of tasks 1403 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7433368194848299E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3434287691 0.988E-03 1.7675320688 0.1234126859 87.4522 + 8 -154.3436584349 0.262E-03 1.7679594257 0.1234938472 88.7944 + 9 -154.3435884698 0.230E-03 1.7675694911 0.1234801945 93.6781 + 11 -154.3436007167 0.236E-03 1.7675810598 0.1234852451 96.1295 +========== ================= =========== =============== =============== ================= + n_d = 1405 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.529757 s ] [ CPU TIME: 46920.441643 s ] <<<<< .. + +* Number of generators 1403 + +.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.530003 s ] [ CPU TIME: 46920.457751 s ] <<<<< .. + +* Number of selectors 1403 +* Number of comb teeth 59 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4080752969542801 + +Summary at N_det = 1405 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.90645172 +# PT2 -0.43714900 0.00023617 +# rPT2 -0.38910079 0.00021021 +# +# E+PT2 -154.34360072 0.00023617 +# E+rPT2 -154.29555251 0.00021021 +# ============ ============================= + + N_det = 1405 + N_states = 1 + N_sop = 338 + + * State 1 + < S^2 > = 4.024269226155758E-011 + E = -153.906451715247 + Variance = 1.76758105982036 + PT norm = 0.351404674278545 + PT2 = -0.437149001444944 + rPT2 = -0.389100794469412 + E+PT2 = -154.343600716692 +/- 2.361703569450263E-004 + E+rPT2 = -154.295552509716 +/- 2.102122461990980E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.562166837383 + Vee = 149.013333032155 + Vecp = 0.000000000000000E+000 + T = 153.774035929243 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4388 -154.33440024 + -0.4824 -154.33235468 + -0.5178 -154.33234850 + -0.5491 -154.33578136 + -0.5721 -154.33884928 + -0.5858 -154.34128851 + -0.5978 -154.34502693 + =========== =================== + +* Number of unique alpha determinants 730 +* Number of unique beta determinants 730 + +.. >>>>> [ RES MEM : 23.515602 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.597765 s ] [ CPU TIME: 46924.807921 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2812 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7186811417341232E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9064607125 0.000006 0.239E-01 + 2 -153.9641110529 0.000009 0.165E-02 + 3 -153.9650355778 0.000002 0.140E-03 + 4 -153.9651599646 0.000000 0.252E-05 + 5 -153.9651649054 0.000000 0.875E-07 + 6 -153.9651650743 0.000000 0.301E-08 + 7 -153.9651650801 0.000000 0.110E-09 + 8 -153.9651650803 -0.000000 0.403E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.665959 s ] [ CPU TIME: 46929.579190 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.666292 s ] [ CPU TIME: 46929.603396 s ] <<<<< .. + +* Energy of state 1 -153.9651650803177 +* S^2 of state 1 -0.1525892904185994E-11 +* Saved determinants 2812 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.828348 s ] [ CPU TIME: 46936.675462 s ] <<<<< .. + +* Number of generators 2806 + +.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.828645 s ] [ CPU TIME: 46936.697549 s ] <<<<< .. + +* Number of selectors 2806 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9651650803177 + +.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.838482 s ] [ CPU TIME: 46937.391792 s ] <<<<< .. + +* Number of generators 2806 + +.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.838763 s ] [ CPU TIME: 46937.412396 s ] <<<<< .. + +* Number of selectors 2806 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 2806 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1078128800541163 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3337309430 0.231E-03 1.6061911335 0.0950205014 165.9098 + 19 -154.3339066909 0.140E-03 1.6071026701 0.0950461635 169.1744 +========== ================= =========== =============== =============== ================= + n_d = 2812 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 936.889188 s ] [ CPU TIME: 59123.891586 s ] <<<<< .. + +* Number of generators 2806 + +.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 936.889469 s ] [ CPU TIME: 59123.911600 s ] <<<<< .. + +* Number of selectors 2806 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4926358746761191 + +Summary at N_det = 2812 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.96516508 +# PT2 -0.36874161 0.00013959 +# rPT2 -0.33673613 0.00012747 +# +# E+PT2 -154.33390669 0.00013959 +# E+rPT2 -154.30190121 0.00012747 +# ============ ============================= + + N_det = 2812 + N_states = 1 + N_sop = 644 + + * State 1 + < S^2 > = -1.525892904185994E-012 + E = -153.965165080318 + Variance = 1.60710267011113 + PT norm = 0.308295578063775 + PT2 = -0.368741610585944 + rPT2 = -0.336736133043895 + E+PT2 = -154.333906690904 +/- 1.395896561649842E-004 + E+rPT2 = -154.301901213362 +/- 1.274737639596225E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.567600552519 + Vee = 148.929993096358 + Vecp = 0.000000000000000E+000 + T = 153.804096215106 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3891 -154.34272718 + -0.4388 -154.33907443 + -0.4824 -154.33653542 + -0.5178 -154.33557054 + -0.5491 -154.33705676 + -0.5721 -154.33881654 + -0.5858 -154.34040809 + =========== =================== + +* Number of unique alpha determinants 1268 +* Number of unique beta determinants 1268 + +.. >>>>> [ RES MEM : 23.535553 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 936.973046 s ] [ CPU TIME: 59129.458648 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5628 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1337655261158943E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9653030277 0.000078 0.203E-01 + 2 -154.0223632375 0.000004 0.110E-02 + 3 -154.0231217962 0.000001 0.116E-03 + 4 -154.0232331365 0.000000 0.196E-05 + 5 -154.0232371058 0.000000 0.903E-07 + 6 -154.0232372580 0.000000 0.527E-08 + 7 -154.0232372668 0.000000 0.189E-09 + 8 -154.0232372672 0.000000 0.596E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.106996 s ] [ CPU TIME: 59139.018562 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.107345 s ] [ CPU TIME: 59139.043618 s ] <<<<< .. + +* Energy of state 1 -154.0232372672243 +* S^2 of state 1 0.1440320718939024E-11 +* Saved determinants 5628 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.428590 s ] [ CPU TIME: 59152.730907 s ] <<<<< .. + +* Number of generators 5624 + +.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.428888 s ] [ CPU TIME: 59152.753322 s ] <<<<< .. + +* Number of selectors 5624 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -154.0232372672243 + +.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.437945 s ] [ CPU TIME: 59153.393000 s ] <<<<< .. + +* Number of generators 5624 + +.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 937.438254 s ] [ CPU TIME: 59153.415041 s ] <<<<< .. + +* Number of selectors 5624 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 +* Number of tasks 5624 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1748185101151466 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3265264055 0.102E-02 1.4205535960 0.0717469456 324.8020 + 32 -154.3266363141 0.124E-03 1.4223859409 0.0717233553 329.3481 + 33 -154.3266291746 0.113E-03 1.4223922159 0.0717205115 330.4471 + 34 -154.3266641791 0.107E-03 1.4225868712 0.0717271608 338.0683 +========== ================= =========== =============== =============== ================= + n_d = 5628 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.094414 s ] [ CPU TIME: 83708.575085 s ] <<<<< .. + +* Number of generators 5624 + +.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.094707 s ] [ CPU TIME: 83708.597045 s ] <<<<< .. + +* Number of selectors 5624 +* Number of comb teeth 92 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5762652462288007 + +Summary at N_det = 5628 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.02323727 +# PT2 -0.30342691 0.00010662 +# rPT2 -0.28311955 0.00009948 +# +# E+PT2 -154.32666418 0.00010662 +# E+rPT2 -154.30635682 0.00009948 +# ============ ============================= + + N_det = 5628 + N_states = 1 + N_sop = 1263 + + * State 1 + < S^2 > = 1.440320718939024E-012 + E = -154.023237267224 + Variance = 1.42258687118402 + PT norm = 0.267819268832377 + PT2 = -0.303426911851054 + rPT2 = -0.283119550349433 + E+PT2 = -154.326664179075 +/- 1.066171599586029E-004 + E+rPT2 = -154.306356817574 +/- 9.948162541966819E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.568337607450 + Vee = 148.843235000954 + Vecp = 0.000000000000000E+000 + T = 153.833519178535 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3367 -154.32988440 + -0.3891 -154.33553111 + -0.4388 -154.33596578 + -0.4824 -154.33525298 + -0.5178 -154.33489237 + -0.5491 -154.33595046 + -0.5721 -154.33724640 + =========== =================== + +* Number of unique alpha determinants 2318 +* Number of unique beta determinants 2318 + +.. >>>>> [ RES MEM : 23.680168 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.200706 s ] [ CPU TIME: 83716.054244 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11260 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2563738450407982E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0232421277 0.000002 0.163E-01 + 2 -154.0753559542 0.000002 0.701E-03 + 3 -154.0760741569 0.000000 0.116E-03 + 4 -154.0761698885 0.000000 0.269E-05 + 5 -154.0761745586 0.000000 0.131E-06 + 6 -154.0761747895 0.000000 0.456E-08 + 7 -154.0761747994 0.000000 0.150E-09 + 8 -154.0761747998 0.000000 0.593E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.692741 GB ] [ VIRT MEM : 30.291111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.493206 s ] [ CPU TIME: 83737.028995 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.689728 GB ] [ VIRT MEM : 30.286072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.493929 s ] [ CPU TIME: 83737.083418 s ] <<<<< .. + +* Energy of state 1 -154.0761747998031 +* S^2 of state 1 0.1354510672504964E-11 +* Saved determinants 11260 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.194218 s ] [ CPU TIME: 83769.974836 s ] <<<<< .. + +* Number of generators 11251 + +.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.194546 s ] [ CPU TIME: 83769.999818 s ] <<<<< .. + +* Number of selectors 11251 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0761747998031 + +.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.206533 s ] [ CPU TIME: 83770.848219 s ] <<<<< .. + +* Number of generators 11251 + +.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1281.206842 s ] [ CPU TIME: 83770.870760 s ] <<<<< .. + +* Number of selectors 11251 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 11569 +* Number of fragmented tasks 318 +* Number of threads for PT2 72 +* Memory (Gb) 0.3088656469061971 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3207158264 0.913E-03 1.2291134291 0.0532742626 330.0220 + 18 -154.3218522961 0.260E-03 1.2359554566 0.0534729967 332.3918 + 19 -154.3218250254 0.247E-03 1.2361439936 0.0534550639 345.5902 + 20 -154.3218574135 0.231E-03 1.2363499814 0.0534590964 363.5812 +========== ================= =========== =============== =============== ================= + n_d = 11260 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1644.849109 s ] [ CPU TIME: 109855.288788 s ] <<<<< .. + +* Number of generators 11251 + +.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1644.849492 s ] [ CPU TIME: 109855.316602 s ] <<<<< .. + +* Number of selectors 11251 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6525208228555148 + +Summary at N_det = 11260 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.07617480 +# PT2 -0.24569802 0.00021813 +# rPT2 -0.23322737 0.00020706 +# +# E+PT2 -154.32187282 0.00021813 +# E+rPT2 -154.30940217 0.00020706 +# ============ ============================= + + N_det = 11260 + N_states = 1 + N_sop = 2459 + + * State 1 + < S^2 > = 1.354510672504964E-012 + E = -154.076174799803 + Variance = 1.23624525741820 + PT norm = 0.231235607319670 + PT2 = -0.245698018685099 + rPT2 = -0.233227372954996 + E+PT2 = -154.321872818488 +/- 2.181272657874211E-004 + E+rPT2 = -154.309402172758 +/- 2.070560008652674E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.587080279847 + Vee = 148.781245961329 + Vecp = 0.000000000000000E+000 + T = 153.861313357977 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2831 -154.32363808 + -0.3367 -154.32653106 + -0.3891 -154.33075044 + -0.4388 -154.33225045 + -0.4824 -154.33253465 + -0.5178 -154.33270696 + -0.5491 -154.33369849 + =========== =================== + +* Number of unique alpha determinants 4374 +* Number of unique beta determinants 4374 + +.. >>>>> [ RES MEM : 23.899269 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1645.035786 s ] [ CPU TIME: 109868.459751 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 22525 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4995958134531975E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0761839284 0.000004 0.118E-01 + 2 -154.1195016057 0.000001 0.444E-03 + 3 -154.1202089635 0.000000 0.926E-04 + 4 -154.1202816786 0.000000 0.452E-05 + 5 -154.1202884833 0.000000 0.310E-06 + 6 -154.1202890472 0.000000 0.146E-07 + 7 -154.1202890821 0.000000 0.800E-09 + 8 -154.1202890840 0.000000 0.488E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.922459 GB ] [ VIRT MEM : 30.493225 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.115623 s ] [ CPU TIME: 109944.934445 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.913460 GB ] [ VIRT MEM : 30.477928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.117323 s ] [ CPU TIME: 109945.055328 s ] <<<<< .. + +* Energy of state 1 -154.1202890840485 +* S^2 of state 1 0.1199598981961177E-10 +* Saved determinants 22525 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.863433 s ] [ CPU TIME: 109971.443405 s ] <<<<< .. + +* Number of generators 22497 + +.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.863773 s ] [ CPU TIME: 109971.468494 s ] <<<<< .. + +* Number of selectors 22497 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.1202890840485 + +.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.881194 s ] [ CPU TIME: 109972.700343 s ] <<<<< .. + +* Number of generators 22497 + +.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1646.881529 s ] [ CPU TIME: 109972.725437 s ] <<<<< .. + +* Number of selectors 22497 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23131 +* Number of fragmented tasks 317 +* Number of threads for PT2 72 +* Memory (Gb) 0.5769462182745337 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3201546889 0.503E-03 1.0703473909 0.0406206863 442.7437 + 18 -154.3200625819 0.237E-03 1.0688824832 0.0406236240 452.7377 + 19 -154.3199223205 0.265E-03 1.0684260498 0.0405909034 461.6908 + 20 -154.3200188634 0.273E-03 1.0686366123 0.0406179742 486.8989 + 22 -154.3200014416 0.250E-03 1.0684414186 0.0406178980 512.0718 +========== ================= =========== =============== =============== ================= + n_d = 22525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2159.053805 s ] [ CPU TIME: 146716.610509 s ] <<<<< .. + +* Number of generators 22497 + +.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2159.054133 s ] [ CPU TIME: 146716.634841 s ] <<<<< .. + +* Number of selectors 22497 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7152574434725960 + +Summary at N_det = 22525 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12028908 +# PT2 -0.19971236 0.00025025 +# rPT2 -0.19191709 0.00024048 +# +# E+PT2 -154.32000144 0.00025025 +# E+rPT2 -154.31220617 0.00024048 +# ============ ============================= + + N_det = 22525 + N_states = 1 + N_sop = 4790 + + * State 1 + < S^2 > = 1.199598981961177E-011 + E = -154.120289084049 + Variance = 1.06844141858285 + PT norm = 0.201538825072046 + PT2 = -0.199712357600007 + rPT2 = -0.191917088858119 + E+PT2 = -154.320001441649 +/- 2.502497889357324E-004 + E+rPT2 = -154.312206172907 +/- 2.404819188810319E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.595406241534 + Vee = 148.717993164158 + Vecp = 0.000000000000000E+000 + T = 153.888777832590 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2332 -154.32523285 + -0.2831 -154.32443843 + -0.3367 -154.32582991 + -0.3891 -154.32870098 + -0.4388 -154.33014487 + -0.4824 -154.33069314 + -0.5178 -154.33105210 + =========== =================== + +* Number of unique alpha determinants 8362 +* Number of unique beta determinants 8362 + +.. >>>>> [ RES MEM : 24.357445 GB ] [ VIRT MEM : 30.824944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2159.546520 s ] [ CPU TIME: 146751.790717 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 45052 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9803412482142448E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1202896616 0.000000 0.816E-02 + 2 -154.1536773842 0.000001 0.359E-03 + 3 -154.1543970737 0.000000 0.589E-04 + 4 -154.1544644601 0.000000 0.586E-05 + 5 -154.1544732335 0.000000 0.505E-06 + 6 -154.1544741372 0.000000 0.262E-07 + 7 -154.1544742018 0.000000 0.166E-08 + 8 -154.1544742062 0.000000 0.134E-09 + 9 -154.1544742066 0.000000 0.105E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.400425 GB ] [ VIRT MEM : 30.878292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2163.056381 s ] [ CPU TIME: 147003.871668 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.380451 GB ] [ VIRT MEM : 30.847523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2163.059598 s ] [ CPU TIME: 147004.103344 s ] <<<<< .. + +* Energy of state 1 -154.1544742065643 +* S^2 of state 1 0.1670286737841190E-11 +* Saved determinants 45052 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2164.500570 s ] [ CPU TIME: 147061.209995 s ] <<<<< .. + +* Number of generators 45012 + +.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2164.500972 s ] [ CPU TIME: 147061.239276 s ] <<<<< .. + +* Number of selectors 45012 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.1544742065643 + +.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2164.540765 s ] [ CPU TIME: 147064.056909 s ] <<<<< .. + +* Number of generators 45012 + +.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2164.541479 s ] [ CPU TIME: 147064.108164 s ] <<<<< .. + +* Number of selectors 45012 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 50321 +* Number of fragmented tasks 4337 +* Number of threads for PT2 72 +* Memory (Gb) 1.113036681860685 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3174654306 0.797E-03 0.9091873585 0.0317125261 527.7747 + 14 -154.3183786302 0.419E-03 0.9173619234 0.0317690298 561.7532 + 15 -154.3183610431 0.390E-03 0.9171414501 0.0317678401 574.5809 + 17 -154.3186246840 0.400E-03 0.9184981141 0.0318187500 577.7891 + 18 -154.3186639538 0.379E-03 0.9183755442 0.0318363057 611.0211 + 19 -154.3185258513 0.384E-03 0.9174213276 0.0318137258 643.0568 + 20 -154.3185370426 0.354E-03 0.9175227029 0.0318156520 679.0713 + 22 -154.3185541425 0.332E-03 0.9171389551 0.0318329340 688.7768 + 23 -154.3185089265 0.321E-03 0.9167498113 0.0318288342 692.2830 + 24 -154.3184075999 0.332E-03 0.9163737352 0.0318025395 709.1243 + 25 -154.3184157161 0.318E-03 0.9163309016 0.0318071747 722.5426 + 26 -154.3183053172 0.325E-03 0.9155633365 0.0317925423 745.5482 +========== ================= =========== =============== =============== ================= + n_d = 45052 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2910.316588 s ] [ CPU TIME: 200567.984294 s ] <<<<< .. + +* Number of generators 45012 + +.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2910.316985 s ] [ CPU TIME: 200568.013442 s ] <<<<< .. + +* Number of selectors 45012 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7647844559290515 + +Summary at N_det = 45052 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15447421 +# PT2 -0.16383111 0.00032544 +# rPT2 -0.15878300 0.00031541 +# +# E+PT2 -154.31830532 0.00032544 +# E+rPT2 -154.31325720 0.00031541 +# ============ ============================= + + N_det = 45052 + N_states = 1 + N_sop = 9315 + + * State 1 + < S^2 > = 1.670286737841190E-012 + E = -154.154474206564 + Variance = 0.915563336502816 + PT norm = 0.178304633375846 + PT2 = -0.163831110590642 + rPT2 = -0.158782995492576 + E+PT2 = -154.318305317155 +/- 3.254381805987508E-004 + E+rPT2 = -154.313257202057 +/- 3.154104795897979E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.619388165570 + Vee = 148.675498076680 + Vecp = 0.000000000000000E+000 + T = 153.921069721588 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1919 -154.31829387 + -0.2332 -154.32182798 + -0.2831 -154.32271164 + -0.3367 -154.32416601 + -0.3891 -154.32656316 + -0.4388 -154.32800024 + -0.4824 -154.32871457 + =========== =================== + +* Number of unique alpha determinants 16438 +* Number of unique beta determinants 16438 + +.. >>>>> [ RES MEM : 25.397274 GB ] [ VIRT MEM : 31.713837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2911.884034 s ] [ CPU TIME: 200678.951100 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 90108 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1946422122418880 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1544752891 0.000000 0.535E-02 + 2 -154.1783638969 0.000000 0.242E-03 + 3 -154.1789708114 0.000000 0.335E-04 + 4 -154.1790350363 0.000000 0.350E-05 + 5 -154.1790439528 0.000000 0.359E-06 + 6 -154.1790448127 0.000000 0.300E-07 + 7 -154.1790448901 0.000000 0.309E-08 + 8 -154.1790448984 0.000000 0.351E-09 + 9 -154.1790448994 0.000000 0.402E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 25.510086 GB ] [ VIRT MEM : 31.847702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2924.442619 s ] [ CPU TIME: 201578.208701 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.469818 GB ] [ VIRT MEM : 31.786659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2924.448402 s ] [ CPU TIME: 201578.624739 s ] <<<<< .. + +* Energy of state 1 -154.1790448994358 +* S^2 of state 1 0.5490405157558616E-11 +* Saved determinants 90108 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2926.709009 s ] [ CPU TIME: 201642.752685 s ] <<<<< .. + +* Number of generators 89893 + +.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2926.709535 s ] [ CPU TIME: 201642.791232 s ] <<<<< .. + +* Number of selectors 89893 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.1790448994358 + +.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2926.764035 s ] [ CPU TIME: 201646.704598 s ] <<<<< .. + +* Number of generators 89893 + +.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2926.764548 s ] [ CPU TIME: 201646.741900 s ] <<<<< .. + +* Number of selectors 89893 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 102213 +* Number of fragmented tasks 5161 +* Number of threads for PT2 72 +* Memory (Gb) 2.185261108390987 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3172511277 0.234E-02 0.7937698246 0.0260918188 543.8168 + 7 -154.3172648458 0.976E-03 0.7970025763 0.0259950179 588.6377 + 8 -154.3169704457 0.924E-03 0.7953379750 0.0259486740 633.7957 + 9 -154.3168341177 0.827E-03 0.7949049960 0.0259058339 685.2488 + 11 -154.3167323714 0.700E-03 0.7942142251 0.0258870423 688.9017 + 12 -154.3168815671 0.677E-03 0.7945605042 0.0259289111 743.4288 + 13 -154.3169209649 0.652E-03 0.7947660509 0.0259407419 783.3317 + 14 -154.3170310003 0.593E-03 0.7955574384 0.0259563753 808.5977 + 15 -154.3169288661 0.561E-03 0.7951696968 0.0259318991 841.6360 + 17 -154.3167617479 0.464E-03 0.7942022797 0.0258930112 876.2637 + 18 -154.3167269216 0.419E-03 0.7939595225 0.0258866168 947.9492 + 19 -154.3166808136 0.398E-03 0.7936634885 0.0258798631 965.1054 + 22 -154.3166600785 0.358E-03 0.7938062607 0.0258686611 984.2497 + 23 -154.3165831293 0.350E-03 0.7934787497 0.0258532268 1032.1799 + 24 -154.3166682568 0.329E-03 0.7941467814 0.0258663048 1047.4136 + 25 -154.3166730435 0.315E-03 0.7943882881 0.0258609502 1083.3727 + 27 -154.3165751633 0.310E-03 0.7936041508 0.0258528227 1120.4477 + 28 -154.3166257468 0.316E-03 0.7937465227 0.0258678186 1135.8078 + 29 -154.3166920510 0.312E-03 0.7942821290 0.0258747385 1154.6222 + 30 -154.3167740592 0.296E-03 0.7950618277 0.0258795684 1326.5108 + 35 -154.3168272532 0.248E-03 0.7951214217 0.0258976809 1334.2246 + 36 -154.3168304102 0.241E-03 0.7951169954 0.0258986092 1380.0572 + 39 -154.3169137048 0.225E-03 0.7957242188 0.0259078930 1396.5679 + 40 -154.3168793298 0.222E-03 0.7954895799 0.0259021254 1399.2694 +========== ================= =========== =============== =============== ================= + n_d = 90108 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4363.299597 s ] [ CPU TIME: 304709.979309 s ] <<<<< .. + +* Number of generators 89893 + +.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4363.300091 s ] [ CPU TIME: 304710.015443 s ] <<<<< .. + +* Number of selectors 89893 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8010140436098057 + +Summary at N_det = 90108 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17904490 +# PT2 -0.13783443 0.00022168 +# rPT2 -0.13435437 0.00021608 +# +# E+PT2 -154.31687933 0.00022168 +# E+rPT2 -154.31339927 0.00021608 +# ============ ============================= + + N_det = 90108 + N_states = 1 + N_sop = 17549 + + * State 1 + < S^2 > = 5.490405157558616E-012 + E = -154.179044899436 + Variance = 0.795489579919710 + PT norm = 0.160941372539763 + PT2 = -0.137834430385807 + rPT2 = -0.134354366731367 + E+PT2 = -154.316879329822 +/- 2.216812945258876E-004 + E+rPT2 = -154.313399266167 +/- 2.160842531060534E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.648142727109 + Vee = 148.644034336025 + Vecp = 0.000000000000000E+000 + T = 153.956717330911 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1588 -154.31418060 + -0.1919 -154.31640781 + -0.2332 -154.31944217 + -0.2831 -154.32086594 + -0.3367 -154.32241826 + -0.3891 -154.32458327 + -0.4388 -154.32600939 + =========== =================== + +* Number of unique beta determinants 31293 +* Number of unique alpha determinants 31293 + +.. >>>>> [ RES MEM : 26.757454 GB ] [ VIRT MEM : 32.804562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4368.297687 s ] [ CPU TIME: 305065.206281 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 180222 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3819422051310539 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1790450027 0.000000 0.372E-02 + 2 -154.1958363002 0.000000 0.201E-03 + 3 -154.1963215681 0.000000 0.430E-04 + 4 -154.1963898656 0.000000 0.744E-05 + 5 -154.1964051902 0.000000 0.110E-05 + 6 -154.1964075005 0.000000 0.960E-07 + 7 -154.1964077479 0.000000 0.136E-07 + 8 -154.1964077823 0.000000 0.194E-08 + 9 -154.1964077880 0.000000 0.299E-09 + 10 -154.1964077889 0.000000 0.409E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.928764 GB ] [ VIRT MEM : 33.010159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4413.158213 s ] [ CPU TIME: 308272.029237 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.840191 GB ] [ VIRT MEM : 32.889057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4413.173125 s ] [ CPU TIME: 308273.101249 s ] <<<<< .. + +* Energy of state 1 -154.1964077889153 +* S^2 of state 1 0.3101769530111873E-11 +* Saved determinants 180222 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4417.380497 s ] [ CPU TIME: 308370.456163 s ] <<<<< .. + +* Number of generators 179420 + +.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4417.381227 s ] [ CPU TIME: 308370.509070 s ] <<<<< .. + +* Number of selectors 179420 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.1964077889153 + +.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4417.522012 s ] [ CPU TIME: 308380.619647 s ] <<<<< .. + +* Number of generators 179420 + +.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4417.522806 s ] [ CPU TIME: 308380.677432 s ] <<<<< .. + +* Number of selectors 179420 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 201588 +* Number of fragmented tasks 5812 +* Number of threads for PT2 72 +* Memory (Gb) 4.329787907749415 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3158322807 0.634E-03 0.7112639399 0.0217643835 574.1596 + 4 -154.3157369472 0.465E-03 0.7086306796 0.0217912111 712.5564 + 5 -154.3153758438 0.475E-03 0.7045346564 0.0217934025 776.8465 + 6 -154.3153081268 0.384E-03 0.7042864586 0.0217646207 947.3886 + 8 -154.3158331501 0.473E-03 0.7057413632 0.0218936911 966.3735 + 9 -154.3157942848 0.435E-03 0.7056378816 0.0218820978 1080.4985 + 12 -154.3159527722 0.405E-03 0.7061835633 0.0219243529 1208.7416 + 14 -154.3158712069 0.316E-03 0.7055254872 0.0219084507 1212.5194 + 15 -154.3161429207 0.397E-03 0.7066716099 0.0219674698 1247.3468 + 17 -154.3160204908 0.363E-03 0.7058729364 0.0219481794 1306.4845 + 18 -154.3159999532 0.363E-03 0.7058605060 0.0219373947 1338.8895 + 19 -154.3159733281 0.344E-03 0.7064076991 0.0219143029 1360.8594 + 20 -154.3159614830 0.328E-03 0.7062642645 0.0219156566 1505.9505 + 22 -154.3158046927 0.296E-03 0.7051260953 0.0218964846 1512.0865 + 24 -154.3158474606 0.272E-03 0.7061980628 0.0218805244 1529.6605 + 25 -154.3157780165 0.270E-03 0.7058223209 0.0218665443 1542.5117 + 26 -154.3157920275 0.248E-03 0.7061952347 0.0218583525 1564.0615 + 27 -154.3159291609 0.276E-03 0.7067884364 0.0218871703 1686.6196 + 28 -154.3159999697 0.275E-03 0.7073686825 0.0218943939 1691.2614 + 29 -154.3160401364 0.266E-03 0.7077188659 0.0218995511 1740.1033 + 30 -154.3161691649 0.288E-03 0.7084146196 0.0219241531 1789.3676 + 31 -154.3162228161 0.275E-03 0.7087129980 0.0219361304 1894.4060 + 34 -154.3162116923 0.242E-03 0.7089194054 0.0219231679 1981.6167 + 36 -154.3162053887 0.236E-03 0.7088089174 0.0219240798 2101.8995 + 42 -154.3164628559 0.256E-03 0.7099099974 0.0219790572 2125.9614 + 43 -154.3165423854 0.263E-03 0.7102545355 0.0219978636 2228.4610 +========== ================= =========== =============== =============== ================= + n_d = 180222 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6648.083545 s ] [ CPU TIME: 468413.465392 s ] <<<<< .. + +* Number of generators 179420 + +.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6648.084269 s ] [ CPU TIME: 468413.516344 s ] <<<<< .. + +* Number of selectors 179420 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8260511022026916 + +Summary at N_det = 180222 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19640779 +# PT2 -0.12013183 0.00026305 +# rPT2 -0.11754591 0.00025739 +# +# E+PT2 -154.31653962 0.00026305 +# E+rPT2 -154.31395370 0.00025739 +# ============ ============================= + + N_det = 180222 + N_states = 1 + N_sop = 31375 + + * State 1 + < S^2 > = 3.101769530111873E-012 + E = -154.196407788915 + Variance = 0.710165679793370 + PT norm = 0.148321612924051 + PT2 = -0.120131834616952 + rPT2 = -0.117545906847310 + E+PT2 = -154.316539623532 +/- 2.630516360654113E-004 + E+rPT2 = -154.313953695763 +/- 2.573892524622626E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.671276384693 + Vee = 148.621361081331 + Vecp = 0.000000000000000E+000 + T = 153.985161353710 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1344 -154.31783097 + -0.1588 -154.31573947 + -0.1919 -154.31651226 + -0.2332 -154.31867231 + -0.2831 -154.31998635 + -0.3367 -154.32141239 + -0.3891 -154.32332930 + =========== =================== + +* Number of unique beta determinants 56976 +* Number of unique alpha determinants 56976 + +.. >>>>> [ RES MEM : 28.617813 GB ] [ VIRT MEM : 34.212650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6662.184809 s ] [ CPU TIME: 469418.034387 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 360464 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7381836213171482 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1964079160 0.000000 0.277E-02 + 2 -154.2088146504 0.000000 0.196E-03 + 3 -154.2091852039 0.000000 0.528E-04 + 4 -154.2092582906 0.000000 0.566E-05 + 5 -154.2092741814 0.000000 0.884E-06 + 6 -154.2092766420 0.000000 0.141E-06 + 7 -154.2092770192 0.000000 0.216E-07 + 8 -154.2092770752 0.000000 0.305E-08 + 9 -154.2092770847 0.000000 0.490E-09 + 10 -154.2092770864 0.000000 0.747E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.997452 GB ] [ VIRT MEM : 34.656746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6796.012294 s ] [ CPU TIME: 478885.999002 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.659145 GB ] [ VIRT MEM : 34.252438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6796.075665 s ] [ CPU TIME: 478890.550669 s ] <<<<< .. + +* Energy of state 1 -154.2092770863529 +* S^2 of state 1 0.4832158108494071E-11 +* Saved determinants 360464 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6804.398247 s ] [ CPU TIME: 479047.395936 s ] <<<<< .. + +* Number of generators 358072 + +.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6804.399356 s ] [ CPU TIME: 479047.476063 s ] <<<<< .. + +* Number of selectors 358072 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* PT2 Energy denominator -154.2092770863529 + +.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6804.770351 s ] [ CPU TIME: 479073.759531 s ] <<<<< .. + +* Number of generators 358072 + +.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6804.771394 s ] [ CPU TIME: 479073.835339 s ] <<<<< .. + +* Number of selectors 358072 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 399907 +* Number of fragmented tasks 6321 +* Number of threads for PT2 72 +* Memory (Gb) 8.619163362085819 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3157710952 0.117E-02 0.6450936351 0.0190306414 1019.8883 + 4 -154.3163024949 0.992E-03 0.6470008481 0.0191508171 1090.7964 + 5 -154.3159527424 0.860E-03 0.6452910617 0.0190645798 1280.7373 + 6 -154.3165302944 0.969E-03 0.6486989065 0.0191803178 1485.1062 + 9 -154.3163253061 0.727E-03 0.6482322529 0.0191233161 1615.7373 + 10 -154.3162995574 0.665E-03 0.6487536469 0.0190948252 1623.2383 + 12 -154.3161644284 0.579E-03 0.6478069959 0.0190761859 1661.8403 + 13 -154.3161367392 0.531E-03 0.6466853069 0.0190977963 1665.9822 + 14 -154.3161087438 0.512E-03 0.6462076825 0.0191009012 1817.0153 + 15 -154.3160306471 0.503E-03 0.6458327921 0.0190805705 1851.5513 + 17 -154.3158543607 0.479E-03 0.6452770586 0.0190326516 1928.1613 + 18 -154.3157476583 0.464E-03 0.6444819649 0.0190161558 1992.0354 + 19 -154.3157410866 0.453E-03 0.6446210100 0.0190077749 2363.9283 + 26 -154.3161188051 0.443E-03 0.6467350828 0.0190755013 2394.5983 + 27 -154.3162305728 0.446E-03 0.6473496933 0.0190945795 2412.6483 + 28 -154.3162436895 0.430E-03 0.6470850338 0.0191063405 2495.8655 + 29 -154.3162999089 0.406E-03 0.6475645020 0.0191114571 2504.9103 + 30 -154.3162426164 0.397E-03 0.6472882771 0.0190976854 2629.5443 + 31 -154.3163237914 0.379E-03 0.6479104430 0.0191103991 2631.1834 + 32 -154.3163802038 0.371E-03 0.6479864513 0.0191286188 2803.0343 + 33 -154.3163408049 0.362E-03 0.6477671460 0.0191220354 2960.8906 + 39 -154.3162552373 0.314E-03 0.6471293286 0.0191080789 2982.6903 + 40 -154.3162710709 0.302E-03 0.6473478217 0.0191075763 3041.1293 + 41 -154.3163189338 0.302E-03 0.6478028602 0.0191122224 3073.9274 + 42 -154.3162896097 0.296E-03 0.6476659526 0.0191057584 3124.0573 + 43 -154.3163366479 0.293E-03 0.6479548427 0.0191130333 3222.0643 + 45 -154.3163888408 0.284E-03 0.6483056968 0.0191216216 3358.8363 + 47 -154.3164118619 0.288E-03 0.6486028628 0.0191235724 3411.4633 + 50 -154.3164244141 0.277E-03 0.6488940007 0.0191194519 3416.9243 + 51 -154.3164732436 0.268E-03 0.6490720294 0.0191321260 3464.5085 + 52 -154.3165161882 0.267E-03 0.6492271950 0.0191430833 3515.6073 + 53 -154.3164733495 0.256E-03 0.6491306042 0.0191309300 3591.1815 + 58 -154.3165089555 0.238E-03 0.6492939344 0.0191398852 3646.1339 + 60 -154.3165877055 0.234E-03 0.6497408621 0.0191551103 3769.3683 + 63 -154.3165758545 0.233E-03 0.6496339725 0.0191545361 3788.8045 + 65 -154.3166635820 0.237E-03 0.6501965176 0.0191691210 3860.4934 + 70 -154.3166875688 0.229E-03 0.6503776157 0.0191710782 3888.7174 + 73 -154.3166870594 0.221E-03 0.6503624595 0.0191704588 3967.9607 + 74 -154.3166663450 0.219E-03 0.6502062119 0.0191673669 3984.5795 + 75 -154.3166763161 0.217E-03 0.6502515676 0.0191691422 4030.7394 + 76 -154.3166757691 0.214E-03 0.6502672126 0.0191681178 4054.6160 + 77 -154.3167567771 0.226E-03 0.6507791339 0.0191821327 4056.2434 + 78 -154.3168188146 0.224E-03 0.6512249764 0.0191906114 4097.2458 + 82 -154.3168070114 0.214E-03 0.6510373325 0.0191907148 4218.6697 +========== ================= =========== =============== =============== ================= + n_d = 360464 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 34.147835 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11025.230395 s ] [ CPU TIME: 781850.608550 s ] <<<<< .. + +* Number of generators 358072 + +.. >>>>> [ RES MEM : 34.148087 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11025.231521 s ] [ CPU TIME: 781850.688940 s ] <<<<< .. + +* Number of selectors 358072 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8441053192701947 + +Summary at N_det = 360464 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20927709 +# PT2 -0.10749265 0.00021434 +# rPT2 -0.10546936 0.00021030 +# +# E+PT2 -154.31676973 0.00021434 +# E+rPT2 -154.31474645 0.00021030 +# ============ ============================= + + N_det = 360464 + N_states = 1 + N_sop = 53720 + + * State 1 + < S^2 > = 4.832158108494071E-012 + E = -154.209277086353 + Variance = 0.650834653187866 + PT norm = 0.138504913415399 + PT2 = -0.107492645084969 + rPT2 = -0.105469361870192 + E+PT2 = -154.316769731438 +/- 2.143363066425020E-004 + E+rPT2 = -154.314746448223 +/- 2.103019557229187E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.675203417069 + Vee = 148.593258746422 + Vecp = 0.000000000000000E+000 + T = 154.004321423557 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1175 -154.32166988 + -0.1344 -154.31948653 + -0.1588 -154.31725330 + -0.1919 -154.31721353 + -0.2332 -154.31867567 + -0.2831 -154.31973776 + -0.3367 -154.32096797 + =========== =================== + +* Number of unique beta determinants 100715 +* Number of unique alpha determinants 100715 + +.. >>>>> [ RES MEM : 34.353321 GB ] [ VIRT MEM : 39.029224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11063.831373 s ] [ CPU TIME: 784575.224353 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 720989 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.415915161371231 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2092771165 0.000000 0.228E-02 + 2 -154.2194598686 0.000000 0.186E-03 + 3 -154.2197590946 0.000000 0.443E-04 + 4 -154.2198236167 0.000000 0.413E-05 + 5 -154.2198366487 0.000000 0.872E-06 + 6 -154.2198390095 0.000000 0.160E-06 + 7 -154.2198394209 0.000000 0.217E-07 + 8 -154.2198394882 0.000000 0.419E-08 + 9 -154.2198395013 0.000000 0.827E-09 + 10 -154.2198395039 0.000000 0.146E-09 + 11 -154.2198395044 0.000000 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.980206 GB ] [ VIRT MEM : 39.750282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11483.210359 s ] [ CPU TIME: 813937.795005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 34.271297 GB ] [ VIRT MEM : 38.943142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11483.301739 s ] [ CPU TIME: 813943.979791 s ] <<<<< .. + +* Energy of state 1 -154.2198395043570 +* S^2 of state 1 0.7922920881829861E-12 +* Saved determinants 720989 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11499.375621 s ] [ CPU TIME: 814212.839986 s ] <<<<< .. + +* Number of generators 714919 + +.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11499.377498 s ] [ CPU TIME: 814212.973453 s ] <<<<< .. + +* Number of selectors 714919 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* PT2 Energy denominator -154.2198395043570 + +.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11499.978873 s ] [ CPU TIME: 814253.986745 s ] <<<<< .. + +* Number of generators 714919 + +.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11499.980759 s ] [ CPU TIME: 814254.120980 s ] <<<<< .. + +* Number of selectors 714919 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 +* Number of tasks 783367 +* Number of fragmented tasks 6688 +* Number of threads for PT2 72 +* Memory (Gb) 17.19887635532767 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3161719234 0.177E-02 0.5953608495 0.0167962345 1578.3384 + 4 -154.3166252425 0.131E-02 0.5993390082 0.0168568815 1637.0314 + 5 -154.3160336074 0.117E-02 0.5953767699 0.0167610409 1885.0544 + 6 -154.3161814685 0.971E-03 0.5953900246 0.0168190306 1967.6491 + 7 -154.3159163817 0.845E-03 0.5928759032 0.0167930437 2242.5231 + 8 -154.3160927746 0.699E-03 0.5943443098 0.0168098750 2426.7934 + 11 -154.3154250525 0.633E-03 0.5902979179 0.0166879125 2551.2494 + 13 -154.3158685030 0.583E-03 0.5926900626 0.0167705837 2653.2163 + 14 -154.3160034771 0.574E-03 0.5941844349 0.0167716397 2785.8201 + 15 -154.3159459401 0.536E-03 0.5940426128 0.0167558233 2877.3134 + 17 -154.3161221657 0.572E-03 0.5959202034 0.0167593513 2984.1997 + 19 -154.3161156893 0.493E-03 0.5961001168 0.0167510934 3197.6934 + 20 -154.3162818367 0.497E-03 0.5967005039 0.0167903924 3338.6804 + 24 -154.3161660938 0.417E-03 0.5959063934 0.0167722461 3452.2942 + 25 -154.3162097271 0.402E-03 0.5962171944 0.0167810302 3481.0544 + 26 -154.3161335444 0.401E-03 0.5959442073 0.0167637276 3747.9476 + 28 -154.3161651373 0.376E-03 0.5961421816 0.0167690143 3929.2426 + 29 -154.3163230098 0.372E-03 0.5967696641 0.0168042254 3966.3144 + 30 -154.3164770473 0.392E-03 0.5976848399 0.0168323977 4185.1165 + 32 -154.3164870355 0.374E-03 0.5979540312 0.0168283364 4214.6871 + 33 -154.3165366400 0.366E-03 0.5981414479 0.0168392406 4283.7597 + 34 -154.3165912837 0.355E-03 0.5986177133 0.0168443081 4296.7524 + 35 -154.3167095919 0.365E-03 0.5991572194 0.0168694100 4373.1604 + 37 -154.3168380855 0.340E-03 0.6000486102 0.0168893637 4531.6625 + 40 -154.3168650402 0.315E-03 0.6000638847 0.0168970199 4601.2674 + 41 -154.3168941891 0.304E-03 0.6002516621 0.0169048214 4745.8537 + 42 -154.3169230008 0.297E-03 0.6005163757 0.0169065593 4885.3494 + 43 -154.3168497150 0.299E-03 0.6000628907 0.0168947480 4914.8556 + 44 -154.3168684508 0.290E-03 0.6002815156 0.0168960388 5164.5683 + 49 -154.3170164198 0.264E-03 0.6011141565 0.0169236869 5269.7304 + 53 -154.3169861995 0.249E-03 0.6008922213 0.0169196280 5377.4996 + 56 -154.3169713333 0.256E-03 0.6005598693 0.0169237290 5468.5434 + 59 -154.3169930524 0.252E-03 0.6008601511 0.0169245637 5555.2204 + 60 -154.3169514850 0.246E-03 0.6006246429 0.0169163233 5631.3573 + 65 -154.3169474068 0.253E-03 0.6005221867 0.0169168620 5757.7434 + 69 -154.3169231161 0.249E-03 0.6005293287 0.0169081311 5789.7986 + 70 -154.3169332719 0.245E-03 0.6005387497 0.0169110994 5982.5166 + 73 -154.3169742675 0.241E-03 0.6006960473 0.0169197007 6079.9244 + 78 -154.3170166459 0.232E-03 0.6008285966 0.0169287551 6092.6644 + 80 -154.3170270260 0.226E-03 0.6009187106 0.0169294536 6132.0192 + 81 -154.3170372618 0.223E-03 0.6009233500 0.0169329585 6211.8344 + 82 -154.3170542191 0.221E-03 0.6009935932 0.0169370361 6228.1225 + 84 -154.3170154753 0.222E-03 0.6006699274 0.0169328275 6289.0287 + 85 -154.3170301315 0.220E-03 0.6008619844 0.0169332342 6349.6984 + 86 -154.3170173309 0.218E-03 0.6007928361 0.0169307860 6415.7146 + 90 -154.3171202626 0.215E-03 0.6012884846 0.0169523050 6424.6473 + 91 -154.3170780398 0.209E-03 0.6009835252 0.0169468359 6617.8235 + 94 -154.3170460367 0.211E-03 0.6009219147 0.0169381212 6831.6957 + 103 -154.3171156639 0.204E-03 0.6013637767 0.0169499190 6848.9164 + 104 -154.3170863741 0.204E-03 0.6012716985 0.0169426435 6866.1093 + 105 -154.3170760642 0.203E-03 0.6012305296 0.0169400226 7189.2237 + 113 -154.3170641145 0.196E-03 0.6009505124 0.0169420984 7211.2094 + 117 -154.3170325380 0.191E-03 0.6006290267 0.0169392161 7323.6803 + 118 -154.3170346014 0.190E-03 0.6005895573 0.0169410314 7326.6132 + 120 -154.3171371283 0.210E-03 0.6011947253 0.0169594836 7343.1415 + 122 -154.3170998406 0.204E-03 0.6009224645 0.0169543339 7415.8191 + 124 -154.3171018001 0.201E-03 0.6008936188 0.0169552975 7540.1316 +========== ================= =========== =============== =============== ================= + n_d = 720989 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19043.411660 s ] [ CPU TIME: 1355261.281583 s ] <<<<< .. + +* Number of generators 714919 + +.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19043.413570 s ] [ CPU TIME: 1355261.419432 s ] <<<<< .. + +* Number of selectors 714919 +* Number of comb teeth 100 +* pt2_n_tasks_max 72 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8587862849632359 + +Summary at N_det = 720989 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.21983950 +# PT2 -0.09726230 0.00020079 +# rPT2 -0.09564068 0.00019744 +# +# E+PT2 -154.31710180 0.00020079 +# E+rPT2 -154.31548018 0.00019744 +# ============ ============================= + + N_det = 720989 + N_states = 1 + N_sop = 89458 + + * State 1 + < S^2 > = 7.922920881829861E-013 + E = -154.219839504357 + Variance = 0.600893618823410 + PT norm = 0.130212508900652 + PT2 = -9.726229579102774E-002 + rPT2 = -9.564067961747851E-002 + E+PT2 = -154.317101800148 +/- 2.007852590993311E-004 + E+rPT2 = -154.315480183975 +/- 1.974376450941537E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.673008734623 + Vee = 148.566352861039 + Vecp = 0.000000000000000E+000 + T = 154.018470208490 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1055 -154.32262000 + -0.1175 -154.32211260 + -0.1344 -154.32046878 + -0.1588 -154.31839801 + -0.1919 -154.31794380 + -0.2332 -154.31892052 + -0.2831 -154.31975075 + =========== =================== + +* Number of unique beta determinants 175851 +* Number of unique alpha determinants 175851 + +.. >>>>> [ RES MEM : 40.004726 GB ] [ VIRT MEM : 44.863724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19152.657423 s ] [ CPU TIME: 1362632.836528 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1441999 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.715002715587616 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2198395165 0.000000 0.200E-02 + 2 -154.2288262034 0.000000 0.194E-03 + 3 -154.2290794349 0.000000 0.350E-04 + 4 -154.2291358169 0.000000 0.321E-05 + 5 -154.2291466015 0.000000 0.897E-06 + 6 -154.2291489127 0.000000 0.161E-06 + 7 -154.2291493698 0.000000 0.249E-07 + 8 -154.2291494450 0.000000 0.492E-08 + 9 -154.2291494602 0.000000 0.979E-09 + 10 -154.2291494634 0.000000 0.195E-09 + 11 -154.2291494640 0.000000 0.396E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 41.562107 GB ] [ VIRT MEM : 46.611313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20340.674544 s ] [ CPU TIME: 1442111.510460 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.144032 GB ] [ VIRT MEM : 44.998508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20340.861956 s ] [ CPU TIME: 1442118.375415 s ] <<<<< .. + +* Energy of state 1 -154.2291494639824 +* S^2 of state 1 0.5228456878209511E-12 +* Saved determinants 1441999 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20372.534987 s ] [ CPU TIME: 1442603.498014 s ] <<<<< .. + +* Number of generators 1427087 + +.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20372.538400 s ] [ CPU TIME: 1442603.740214 s ] <<<<< .. + +* Number of selectors 1427087 +* Number of comb teeth 100 +* pt2_n_tasks_max 143 +* PT2 Energy denominator -154.2291494639824 + +.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20373.805297 s ] [ CPU TIME: 1442671.921480 s ] <<<<< .. + +* Number of generators 1427087 + +.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20373.808688 s ] [ CPU TIME: 1442672.162268 s ] <<<<< .. + +* Number of selectors 1427087 +* Number of comb teeth 100 +* pt2_n_tasks_max 143 +* Number of tasks 1545661 +* Number of fragmented tasks 7145 +* Number of threads for PT2 72 +* Memory (Gb) 34.35727354321629 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3166164822 0.117E-02 0.5548961503 0.0148471967 2504.3768 + 4 -154.3155093995 0.143E-02 0.5475731027 0.0146652997 3002.1867 + 5 -154.3156137442 0.109E-02 0.5489431172 0.0146494762 3041.3029 + 6 -154.3171041989 0.181E-02 0.5575426509 0.0149169605 3384.7679 + 7 -154.3168970872 0.158E-02 0.5572732338 0.0148592047 3663.9680 + 9 -154.3169561453 0.125E-02 0.5575798738 0.0148605076 3708.3049 + 11 -154.3168735589 0.101E-02 0.5569240400 0.0148449103 3744.0878 + 12 -154.3169776828 0.913E-03 0.5571650190 0.0148762088 4228.9958 + 14 -154.3167934411 0.811E-03 0.5564644619 0.0148350709 4522.6108 + 15 -154.3170935218 0.814E-03 0.5580934640 0.0148871487 4608.2785 + 16 -154.3169533502 0.735E-03 0.5576538290 0.0148491975 4632.2006 + 19 -154.3168677676 0.610E-03 0.5576409749 0.0148217429 5124.5389 + 20 -154.3167283254 0.596E-03 0.5563245360 0.0148105301 5295.8008 + 21 -154.3169683540 0.618E-03 0.5579772645 0.0148442546 5450.8857 + 27 -154.3168205218 0.495E-03 0.5573461975 0.0148102801 5839.8907 + 28 -154.3167223253 0.487E-03 0.5566304073 0.0147964280 5930.2486 + 29 -154.3167519373 0.465E-03 0.5567660134 0.0148027399 6509.6537 + 30 -154.3167568289 0.449E-03 0.5567904593 0.0148057561 6542.8910 + 32 -154.3169049577 0.430E-03 0.5575489357 0.0148346992 6686.4940 + 34 -154.3167391804 0.423E-03 0.5566394682 0.0148049552 6993.6625 + 37 -154.3168035519 0.393E-03 0.5567585585 0.0148237842 7176.5455 + 41 -154.3167557034 0.387E-03 0.5562040493 0.0148239550 7424.8808 + 43 -154.3166531688 0.379E-03 0.5556362442 0.0148066856 7583.6346 + 44 -154.3167051809 0.367E-03 0.5559025953 0.0148176652 7731.4260 + 47 -154.3167483874 0.346E-03 0.5562062853 0.0148230748 8089.7677 + 50 -154.3168486749 0.341E-03 0.5567543063 0.0148415028 8100.1307 + 51 -154.3168676989 0.334E-03 0.5567973343 0.0148463680 8109.4746 + 52 -154.3170136787 0.359E-03 0.5574942574 0.0148765745 8432.9467 + 58 -154.3169626293 0.325E-03 0.5572239246 0.0148668022 8474.2257 + 59 -154.3168949422 0.327E-03 0.5568096478 0.0148557143 8697.1989 + 63 -154.3169811617 0.305E-03 0.5572792122 0.0148705718 8734.5519 + 65 -154.3170467787 0.294E-03 0.5577733069 0.0148794881 8793.7248 + 67 -154.3171532980 0.295E-03 0.5582684457 0.0149013099 9029.5050 + 71 -154.3170708489 0.285E-03 0.5577590238 0.0148861518 9110.1847 + 72 -154.3170633858 0.281E-03 0.5577991583 0.0148827934 9286.3619 + 75 -154.3171543478 0.278E-03 0.5584311809 0.0148962138 9352.5884 + 77 -154.3171521911 0.276E-03 0.5583255001 0.0148968113 9366.3777 + 78 -154.3171564488 0.272E-03 0.5583608433 0.0148968485 9752.5618 + 82 -154.3171444403 0.268E-03 0.5580309127 0.0149013403 9800.8727 + 85 -154.3172523167 0.267E-03 0.5586042261 0.0149215008 9816.3058 + 87 -154.3172560590 0.265E-03 0.5587053188 0.0149200542 9972.5460 + 88 -154.3172702922 0.265E-03 0.5587124644 0.0149244385 9993.7908 + 89 -154.3172594503 0.263E-03 0.5585829589 0.0149240944 10011.8437 + 90 -154.3172548470 0.260E-03 0.5584963817 0.0149251811 10013.8048 + 91 -154.3172608189 0.257E-03 0.5584977774 0.0149268263 10047.0107 + 92 -154.3172409894 0.255E-03 0.5584832264 0.0149212551 10409.3857 + 96 -154.3173390631 0.254E-03 0.5591811589 0.0149352763 10427.4317 + 97 -154.3173672669 0.249E-03 0.5592935690 0.0149416134 10526.9047 + 100 -154.3173504754 0.245E-03 0.5593502391 0.0149350467 10644.2289 + 104 -154.3172667804 0.241E-03 0.5588997362 0.0149184239 10709.8021 + 105 -154.3172319810 0.241E-03 0.5587027012 0.0149118595 10800.0117 + 107 -154.3172771489 0.239E-03 0.5589688638 0.0149194478 10811.8467 + 109 -154.3172632781 0.239E-03 0.5589507485 0.0149155137 10832.8492 + 111 -154.3172805997 0.237E-03 0.5589881506 0.0149202065 10886.5038 + 112 -154.3172880561 0.235E-03 0.5590675154 0.0149205236 10975.6827 + 113 -154.3172933879 0.233E-03 0.5591175203 0.0149209253 11190.8094 + 117 -154.3172922378 0.222E-03 0.5592100152 0.0149176902 11212.8578 + 118 -154.3173170945 0.221E-03 0.5593476220 0.0149222226 11305.8297 + 120 -154.3173207441 0.218E-03 0.5594396917 0.0149214536 11316.2457 + 123 -154.3173313652 0.214E-03 0.5594738930 0.0149229856 11751.1727 + 127 -154.3173537150 0.209E-03 0.5597041748 0.0149248093 11871.0228 + 131 -154.3173470933 0.201E-03 0.5595728901 0.0149265601 11975.6820 + 136 -154.3173488223 0.198E-03 0.5595608978 0.0149269571 12070.5577 + 137 -154.3173695344 0.197E-03 0.5596827877 0.0149303633 12131.8847 + 138 -154.3173788838 0.198E-03 0.5598127367 0.0149299207 12163.1877 + 141 -154.3173771715 0.195E-03 0.5597782033 0.0149303472 12250.1038 + 142 -154.3173707436 0.193E-03 0.5597290333 0.0149294682 12284.7427 + 143 -154.3173474927 0.194E-03 0.5595531998 0.0149262854 12335.9917 + 144 -154.3173112693 0.195E-03 0.5591249280 0.0149252816 12351.5530 + 145 -154.3173367499 0.195E-03 0.5593073630 0.0149289801 12618.0969 + 147 -154.3173468583 0.196E-03 0.5593768185 0.0149310813 12704.1286 + 150 -154.3173782005 0.193E-03 0.5595560356 0.0149367893 12822.7930 + 151 -154.3173954379 0.192E-03 0.5596103065 0.0149409784 12870.4587 + 154 -154.3173440888 0.185E-03 0.5593066189 0.0149316859 12893.3647 + 155 -154.3173448687 0.184E-03 0.5592697437 0.0149330716 13000.3868 + 156 -154.3173791969 0.186E-03 0.5594531681 0.0149395443 13131.2357 + 158 -154.3173964077 0.184E-03 0.5595675269 0.0149421519 13149.2604 + 159 -154.3173693134 0.185E-03 0.5593880111 0.0149377719 13268.4309 + 163 -154.3173892285 0.183E-03 0.5595084641 0.0149407458 13651.1937 + 173 -154.3173639274 0.176E-03 0.5593727395 0.0149357025 13681.1197 + 174 -154.3173765686 0.176E-03 0.5594115018 0.0149388348 13694.8557 + 176 -154.3173696788 0.175E-03 0.5594020543 0.0149371741 13850.3010 + 177 -154.3173964394 0.176E-03 0.5595721977 0.0149419192 13938.7390 +========== ================= =========== =============== =============== ================= + n_d = 1441999 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34319.545173 s ] [ CPU TIME: 2440293.441429 s ] <<<<< .. + +* Number of generators 1427087 + +.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34319.548681 s ] [ CPU TIME: 2440293.691523 s ] <<<<< .. + +* Number of selectors 1427087 +* Number of comb teeth 100 +* pt2_n_tasks_max 143 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8717281821630102 + +Summary at N_det = 1441999 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.22914946 +# PT2 -0.08825507 0.00017002 +# rPT2 -0.08695560 0.00016752 +# +# E+PT2 -154.31740453 0.00017002 +# E+rPT2 -154.31610506 0.00016752 +# ============ ============================= + + N_det = 1441999 + N_states = 1 + N_sop = 148600 + + * State 1 + < S^2 > = 5.228456878209511E-013 + E = -154.229149463982 + Variance = 0.559570207799279 + PT norm = 0.122245958764959 + PT2 = -8.825506624611319E-002 + rPT2 = -8.695559535661944E-002 + E+PT2 = -154.317404530229 +/- 1.700226448929921E-004 + E+rPT2 = -154.316105059339 +/- 1.675192251235586E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.675307907562 + Vee = 148.544839411130 + Vecp = 0.000000000000000E+000 + T = 154.032972871713 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0956 -154.32236135 + -0.1055 -154.32249301 + -0.1175 -154.32223194 + -0.1344 -154.32101960 + -0.1588 -154.31921007 + -0.1919 -154.31856394 + -0.2332 -154.31920989 + =========== =================== + +* Number of unique beta determinants 304853 +* Number of unique alpha determinants 304853 + +.. >>>>> [ RES MEM : 39.949608 GB ] [ VIRT MEM : 45.080444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34635.641575 s ] [ CPU TIME: 2461534.391236 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2884028 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.216124527156353 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2291494949 0.000000 0.177E-02 + 2 -154.2373341458 0.000000 0.178E-03 + 3 -154.2375499208 0.000000 0.270E-04 + 4 -154.2375965578 0.000000 0.235E-05 + 5 -154.2376044580 0.000000 0.742E-06 + 6 -154.2376062972 0.000000 0.139E-06 + 7 -154.2376067219 0.000000 0.231E-07 + 8 -154.2376067958 0.000000 0.487E-08 + 9 -154.2376068112 0.000000 0.111E-08 + 10 -154.2376068148 0.000000 0.273E-09 + 11 -154.2376068157 0.000000 0.654E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.423737 GB ] [ VIRT MEM : 48.943020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38075.163038 s ] [ CPU TIME: 2692280.356283 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.587353 GB ] [ VIRT MEM : 45.718887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38075.557589 s ] [ CPU TIME: 2692287.276708 s ] <<<<< .. + +* Energy of state 1 -154.2376068156532 +* S^2 of state 1 0.1169125697354262E-11 +* Saved determinants 2884028 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38137.445662 s ] [ CPU TIME: 2693165.865167 s ] <<<<< .. + +* Number of generators 2849704 + +.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38137.452200 s ] [ CPU TIME: 2693166.328160 s ] <<<<< .. + +* Number of selectors 2849704 +* Number of comb teeth 100 +* pt2_n_tasks_max 285 +* PT2 Energy denominator -154.2376068156532 + +.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38140.178495 s ] [ CPU TIME: 2693287.052422 s ] <<<<< .. + +* Number of generators 2849704 + +.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38140.184954 s ] [ CPU TIME: 2693287.510446 s ] <<<<< .. + +* Number of selectors 2849704 +* Number of comb teeth 100 +* pt2_n_tasks_max 285 +* Number of tasks 3057216 +* Number of fragmented tasks 7414 +* Number of threads for PT2 72 +* Memory (Gb) 68.67423526972533 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3152608033 0.793E-03 0.5026497676 0.0128445437 4399.9385 + 4 -154.3167227125 0.171E-02 0.5121390942 0.0130661172 4485.5005 + 5 -154.3164562639 0.133E-02 0.5109941385 0.0130177640 5882.8175 + 8 -154.3169231353 0.898E-03 0.5128270921 0.0131297573 5951.5845 + 9 -154.3172740127 0.868E-03 0.5157431495 0.0131698864 6229.3579 + 12 -154.3171477793 0.701E-03 0.5156406719 0.0131291530 6418.6244 + 13 -154.3171675997 0.644E-03 0.5161912484 0.0131246741 6534.5624 + 14 -154.3171219416 0.593E-03 0.5154156922 0.0131315080 7252.3293 + 17 -154.3173457084 0.554E-03 0.5164486726 0.0131807623 7379.3544 + 18 -154.3171981888 0.543E-03 0.5153941203 0.0131606221 7517.6805 + 19 -154.3173093210 0.525E-03 0.5159929324 0.0131832970 9521.0904 + 27 -154.3178869733 0.464E-03 0.5190218820 0.0132968907 10565.6515 + 32 -154.3178641004 0.410E-03 0.5187362843 0.0132992497 11974.5204 + 43 -154.3181068783 0.387E-03 0.5209711707 0.0133213653 12960.5096 + 55 -154.3179859792 0.362E-03 0.5205749617 0.0132940133 13020.0398 + 56 -154.3178898272 0.369E-03 0.5200052679 0.0132781879 13133.8496 + 58 -154.3179371024 0.361E-03 0.5201709629 0.0132896937 13153.5794 + 59 -154.3179829064 0.358E-03 0.5205238324 0.0132952579 13325.5797 + 61 -154.3181061082 0.365E-03 0.5213336852 0.0133149374 13359.0919 + 63 -154.3181956551 0.369E-03 0.5219187500 0.0133290176 13690.4255 + 68 -154.3181350131 0.364E-03 0.5218729727 0.0133126222 13795.2214 + 69 -154.3181912245 0.363E-03 0.5222360358 0.0133211577 13983.4258 + 70 -154.3182037981 0.358E-03 0.5223099784 0.0133241593 14160.1664 + 71 -154.3181953566 0.353E-03 0.5223516484 0.0133203657 14189.1987 + 74 -154.3182710088 0.343E-03 0.5228922310 0.0133301291 14244.6566 + 75 -154.3182266789 0.341E-03 0.5226702644 0.0133216786 14444.3894 + 76 -154.3181787949 0.340E-03 0.5223888512 0.0133138144 14490.6054 + 77 -154.3181249868 0.337E-03 0.5219495729 0.0133069182 14641.1225 + 78 -154.3181296177 0.332E-03 0.5219985481 0.0133071891 14700.9333 + 80 -154.3181560159 0.325E-03 0.5220811684 0.0133132238 15205.4744 + 84 -154.3181433522 0.323E-03 0.5219191326 0.0133113335 15340.4216 + 87 -154.3181671002 0.312E-03 0.5220446753 0.0133155246 16207.4479 + 89 -154.3181807116 0.303E-03 0.5221290145 0.0133179994 16372.3476 + 96 -154.3181480020 0.286E-03 0.5220452280 0.0133100003 16407.6463 + 98 -154.3182046976 0.285E-03 0.5223722155 0.0133200827 16492.3916 + 104 -154.3181802749 0.275E-03 0.5223014221 0.0133141488 16665.9899 + 105 -154.3182058873 0.274E-03 0.5223909201 0.0133202086 16671.6955 + 106 -154.3182584484 0.276E-03 0.5226743982 0.0133300406 16792.6884 + 107 -154.3182220188 0.276E-03 0.5224885198 0.0133230592 16814.9226 + 108 -154.3182532236 0.275E-03 0.5226114720 0.0133302742 16830.7407 + 109 -154.3182636435 0.273E-03 0.5225942186 0.0133335702 17009.2124 + 110 -154.3182507871 0.270E-03 0.5226062700 0.0133293088 17037.2714 + 111 -154.3182272457 0.269E-03 0.5225259873 0.0133240694 17148.5894 + 112 -154.3182600699 0.268E-03 0.5227292883 0.0133297319 17322.3306 + 113 -154.3182329662 0.267E-03 0.5225039333 0.0133263355 17358.4894 + 115 -154.3182244815 0.261E-03 0.5225631456 0.0133223188 17414.5616 + 116 -154.3182008109 0.260E-03 0.5224451817 0.0133177475 17630.0525 + 120 -154.3181724637 0.253E-03 0.5223148094 0.0133125503 17788.3174 + 123 -154.3182600980 0.253E-03 0.5227986115 0.0133285245 17852.5991 + 124 -154.3182627616 0.251E-03 0.5227607241 0.0133308174 18056.9025 + 125 -154.3182496132 0.249E-03 0.5226627156 0.0133287113 18088.6335 + 126 -154.3182379133 0.247E-03 0.5226101670 0.0133262063 18252.2586 + 127 -154.3182608801 0.246E-03 0.5227726195 0.0133293933 18319.4853 + 128 -154.3182751532 0.245E-03 0.5228697186 0.0133320607 18439.3526 + 129 -154.3183006662 0.244E-03 0.5230163137 0.0133366351 18689.4713 + 136 -154.3183289365 0.234E-03 0.5231105641 0.0133419432 18863.8466 + 137 -154.3183236716 0.233E-03 0.5231480170 0.0133398606 18915.3025 + 139 -154.3183377251 0.230E-03 0.5231882629 0.0133432706 19049.3344 + 141 -154.3183560950 0.227E-03 0.5232231235 0.0133490314 19104.1580 + 142 -154.3183878856 0.228E-03 0.5233756423 0.0133555460 19287.7434 + 143 -154.3183986467 0.227E-03 0.5234395185 0.0133577927 19323.9914 + 144 -154.3184333522 0.228E-03 0.5236592216 0.0133634652 19520.4135 + 148 -154.3183516179 0.226E-03 0.5232473473 0.0133480214 19578.8384 + 149 -154.3183463050 0.224E-03 0.5232660081 0.0133461651 19620.9144 + 150 -154.3183515711 0.223E-03 0.5232786339 0.0133474046 19656.2785 + 152 -154.3183960316 0.224E-03 0.5235434714 0.0133548538 19772.8974 + 154 -154.3183744863 0.219E-03 0.5234674628 0.0133498882 20004.3224 + 155 -154.3183548416 0.219E-03 0.5233539290 0.0133463126 20202.5424 + 157 -154.3183558970 0.217E-03 0.5233517503 0.0133464528 20500.6454 + 160 -154.3183483967 0.213E-03 0.5233243210 0.0133445861 20862.3848 + 169 -154.3183515449 0.206E-03 0.5231600843 0.0133498474 20864.5154 + 170 -154.3183414758 0.205E-03 0.5230980270 0.0133481033 20891.0605 + 171 -154.3183416713 0.204E-03 0.5230823790 0.0133483483 20964.5019 + 172 -154.3183248500 0.204E-03 0.5229042808 0.0133472065 21067.9437 + 174 -154.3183210798 0.202E-03 0.5228572050 0.0133467609 21082.0544 + 175 -154.3183130797 0.201E-03 0.5228260572 0.0133449319 21382.2648 + 179 -154.3182808093 0.197E-03 0.5226189523 0.0133396733 21480.2364 + 181 -154.3183055629 0.196E-03 0.5227769666 0.0133434672 22682.4054 + 207 -154.3183627791 0.184E-03 0.5231674967 0.0133527602 22689.5624 + 209 -154.3183386101 0.183E-03 0.5230204754 0.0133487991 22987.8034 + 213 -154.3183976665 0.186E-03 0.5233336427 0.0133596609 23100.1286 + 216 -154.3184293729 0.187E-03 0.5234830113 0.0133660457 23116.6475 + 217 -154.3184273614 0.186E-03 0.5234881108 0.0133652788 23190.6675 + 218 -154.3184220695 0.185E-03 0.5234371246 0.0133647726 23332.6215 + 222 -154.3184250548 0.182E-03 0.5234989060 0.0133643609 23340.0175 + 226 -154.3184494292 0.183E-03 0.5236859332 0.0133674530 23558.7360 + 227 -154.3184475038 0.183E-03 0.5236897652 0.0133667918 23598.7757 + 229 -154.3184504163 0.180E-03 0.5237057148 0.0133674673 23636.9136 + 231 -154.3184709740 0.181E-03 0.5237952350 0.0133716433 23991.5124 + 234 -154.3184582243 0.179E-03 0.5236844907 0.0133702122 23999.2297 + 240 -154.3184692370 0.176E-03 0.5238464618 0.0133695618 24214.1874 + 244 -154.3184765148 0.173E-03 0.5239221244 0.0133699289 24356.1555 + 248 -154.3184506986 0.171E-03 0.5237818748 0.0133650986 24511.7912 + 251 -154.3184363058 0.170E-03 0.5237106671 0.0133620909 24587.6484 + 254 -154.3184340261 0.168E-03 0.5236697112 0.0133622640 24725.4986 + 257 -154.3184479154 0.168E-03 0.5236928070 0.0133664905 24747.9715 + 258 -154.3184539208 0.167E-03 0.5236985479 0.0133681214 24896.0404 + 259 -154.3184662056 0.167E-03 0.5237986745 0.0133696721 24963.9834 + 260 -154.3184551919 0.167E-03 0.5237254693 0.0133679027 24967.0794 + 261 -154.3184312956 0.168E-03 0.5235811878 0.0133637201 25148.2634 + 265 -154.3184165921 0.166E-03 0.5234792330 0.0133615831 25191.2615 + 266 -154.3184071088 0.166E-03 0.5234418396 0.0133595818 25209.2465 + 268 -154.3183793685 0.166E-03 0.5233068609 0.0133537267 25230.9844 + 269 -154.3183790319 0.165E-03 0.5232966542 0.0133539080 25314.6275 + 270 -154.3183937763 0.165E-03 0.5233739905 0.0133567757 25615.9995 + 276 -154.3183659244 0.163E-03 0.5232189558 0.0133517709 25785.7064 + 281 -154.3183711885 0.160E-03 0.5232648325 0.0133521281 25788.1507 + 282 -154.3183773392 0.160E-03 0.5233055070 0.0133530595 25799.8756 + 287 -154.3183631223 0.158E-03 0.5231890478 0.0133512516 25883.6712 + 290 -154.3183994926 0.158E-03 0.5233844145 0.0133583186 25999.3633 + 293 -154.3183813459 0.156E-03 0.5232424393 0.0133558391 26081.1630 +========== ================= =========== =============== =============== ================= + n_d = 2884028 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64236.092581 s ] [ CPU TIME: 4562040.408775 s ] <<<<< .. + +* Number of generators 2849704 + +.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64236.099038 s ] [ CPU TIME: 4562040.866683 s ] <<<<< .. + +* Number of selectors 2849704 +* Number of comb teeth 100 +* pt2_n_tasks_max 285 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8826234355400049 + +Summary at N_det = 2884028 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.23760682 +# PT2 -0.08077678 0.00015590 +# rPT2 -0.07971218 0.00015384 +# +# E+PT2 -154.31838360 0.00015590 +# E+rPT2 -154.31731900 0.00015384 +# ============ ============================= + + N_det = 2884028 + N_states = 1 + N_sop = 249369 + + * State 1 + < S^2 > = 1.169125697354262E-012 + E = -154.237606815653 + Variance = 0.523285829270354 + PT norm = 0.115566369303503 + PT2 = -8.077678253157379E-002 + rPT2 = -7.971217968336337E-002 + E+PT2 = -154.318383598185 +/- 1.558952859421075E-004 + E+rPT2 = -154.317318995337 +/- 1.538406539026143E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.679004586395 + Vee = 148.525837867519 + Vecp = 0.000000000000000E+000 + T = 154.047213742486 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0870 -154.33067809 + -0.0956 -154.32627041 + -0.1055 -154.32471658 + -0.1175 -154.32372182 + -0.1344 -154.32228572 + -0.1588 -154.32040078 + -0.1919 -154.31948639 + =========== =================== + +* Number of unique beta determinants 536986 +* Number of unique alpha determinants 536986 + +.. >>>>> [ RES MEM : 44.755699 GB ] [ VIRT MEM : 50.573395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65322.531515 s ] [ CPU TIME: 4635076.056740 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5768063 +* Number of threads for diagonalization 72 +* Memory(Gb) 10.10027584061027 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2376068220 0.000000 0.161E-02 + 2 -154.2452977963 0.000000 0.168E-03 + 3 -154.2454998997 0.000000 0.232E-04 + 4 -154.2455419659 0.000000 0.212E-05 + 5 -154.2455489223 0.000000 0.683E-06 + 6 -154.2455506416 0.000000 0.136E-06 + 7 -154.2455510646 0.000000 0.241E-07 + 8 -154.2455511475 0.000000 0.508E-08 + 9 -154.2455511650 0.000000 0.129E-08 + 10 -154.2455511693 0.000000 0.386E-09 + 11 -154.2455511705 0.000000 0.954E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 50.342274 GB ] [ VIRT MEM : 56.934452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77316.068747 s ] [ CPU TIME: 5440742.987029 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.497631 GB ] [ VIRT MEM : 50.315296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77316.791925 s ] [ CPU TIME: 5440749.999938 s ] <<<<< .. + +* Energy of state 1 -154.2455511704846 +* S^2 of state 1 0.2311014119553143E-11 +* Saved determinants 5768063 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77440.324639 s ] [ CPU TIME: 5442443.328118 s ] <<<<< .. + +* Number of generators 5694471 + +.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77440.337701 s ] [ CPU TIME: 5442444.266919 s ] <<<<< .. + +* Number of selectors 5694471 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2455511704846 + +.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77445.520827 s ] [ CPU TIME: 5442626.568668 s ] <<<<< .. + +* Number of generators 5694471 + +.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77445.533277 s ] [ CPU TIME: 5442626.581032 s ] <<<<< .. + +* Number of selectors 5694471 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 5968656 +* Number of fragmented tasks 7750 +* Number of threads for PT2 65 +* Memory (Gb) 124.0590222782269 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3175212500 0.175E-02 0.4778694936 0.0115739282 6702.5672 + 4 -154.3183577411 0.150E-02 0.4819719477 0.0117457093 6893.7286 + 5 -154.3176861278 0.138E-02 0.4786033105 0.0116309193 7854.5554 + 6 -154.3178903714 0.113E-02 0.4791552821 0.0116842059 8420.7592 + 7 -154.3178952430 0.962E-03 0.4797851570 0.0116650611 9221.7663 + 8 -154.3178195738 0.843E-03 0.4790630275 0.0116573712 11567.6482 + 14 -154.3176237547 0.595E-03 0.4788546265 0.0116055602 11867.9272 + 17 -154.3174297811 0.518E-03 0.4771401517 0.0115797220 12099.8263 + 18 -154.3174644550 0.490E-03 0.4773964019 0.0115852952 12468.4082 + 19 -154.3175953775 0.504E-03 0.4783625629 0.0116027632 15067.7320 + 27 -154.3179856566 0.566E-03 0.4811342831 0.0116581770 15559.4087 + 28 -154.3179486429 0.547E-03 0.4808591647 0.0116530404 15867.7777 + 29 -154.3181255652 0.547E-03 0.4820372015 0.0116805186 16456.3961 + 30 -154.3181281244 0.524E-03 0.4821840525 0.0116780843 17195.1980 + 34 -154.3183025166 0.477E-03 0.4834397955 0.0117051947 18011.1468 + 39 -154.3184448602 0.449E-03 0.4844108395 0.0117266996 18167.0552 + 41 -154.3187166422 0.499E-03 0.4857450230 0.0117786481 19852.0858 + 43 -154.3186643619 0.478E-03 0.4854617662 0.0117701647 20278.2441 + 44 -154.3186951210 0.468E-03 0.4857589493 0.0117731175 20483.3727 + 46 -154.3186606502 0.462E-03 0.4855873582 0.0117675190 21330.5298 + 54 -154.3187266505 0.438E-03 0.4860881228 0.0117790779 21429.2709 + 55 -154.3186896506 0.432E-03 0.4858304132 0.0117732903 21476.0633 + 56 -154.3186285958 0.428E-03 0.4853770926 0.0117641143 21739.4964 + 59 -154.3186663826 0.412E-03 0.4854263975 0.0117744099 21782.2924 + 60 -154.3186921062 0.406E-03 0.4855813516 0.0117780148 22038.7004 + 63 -154.3188336386 0.408E-03 0.4865008027 0.0118006780 22373.4825 + 65 -154.3188667200 0.395E-03 0.4867490482 0.0118058152 22609.5881 + 67 -154.3187858015 0.389E-03 0.4861483251 0.0117936991 22671.2532 + 68 -154.3188064008 0.383E-03 0.4864509545 0.0117940790 22854.0438 + 70 -154.3188551354 0.375E-03 0.4866372139 0.0118049412 22907.2855 + 71 -154.3188471062 0.370E-03 0.4865382382 0.0118053056 23519.4080 + 74 -154.3188716424 0.362E-03 0.4868839182 0.0118049496 23645.7124 + 75 -154.3190086733 0.386E-03 0.4876338193 0.0118308176 23886.8239 + 77 -154.3190254698 0.376E-03 0.4877783082 0.0118330499 23962.1638 + 78 -154.3190610805 0.373E-03 0.4880291044 0.0118385660 24226.9841 + 80 -154.3191040109 0.369E-03 0.4882475333 0.0118471559 24519.3655 + 82 -154.3192164890 0.370E-03 0.4888746400 0.0118669219 24597.1701 + 83 -154.3191878871 0.368E-03 0.4888197309 0.0118597423 24806.5486 + 84 -154.3191688945 0.364E-03 0.4887292686 0.0118558334 26287.3093 + 96 -154.3192658475 0.341E-03 0.4894865169 0.0118698274 26458.5779 + 97 -154.3192135246 0.341E-03 0.4892113573 0.0118600381 26622.7036 + 98 -154.3191581989 0.342E-03 0.4888578080 0.0118509803 26680.3968 + 101 -154.3191602930 0.339E-03 0.4888876040 0.0118510804 26773.6772 + 103 -154.3191346344 0.333E-03 0.4886814886 0.0118478607 26984.8764 + 104 -154.3191437640 0.330E-03 0.4887340669 0.0118497879 27009.6082 + 105 -154.3192058259 0.333E-03 0.4891081753 0.0118604306 27601.9432 + 107 -154.3192576323 0.334E-03 0.4894380813 0.0118684060 27618.9380 + 110 -154.3192873538 0.326E-03 0.4895074172 0.0118762246 27770.2672 + 112 -154.3192766640 0.320E-03 0.4895593185 0.0118718135 27874.6805 + 113 -154.3193180135 0.320E-03 0.4898531430 0.0118778838 27943.8766 + 114 -154.3193368662 0.318E-03 0.4899926574 0.0118807138 28346.8972 + 115 -154.3193339436 0.314E-03 0.4899871802 0.0118796768 28383.4785 + 118 -154.3192745862 0.308E-03 0.4895795874 0.0118703760 28441.0406 + 119 -154.3192979982 0.306E-03 0.4897354848 0.0118740317 28604.6296 + 120 -154.3192794577 0.304E-03 0.4896112235 0.0118714344 28976.4576 + 123 -154.3193635435 0.303E-03 0.4899367632 0.0118905159 29424.3755 + 125 -154.3193316691 0.301E-03 0.4896430584 0.0118869566 29520.7758 + 126 -154.3193267740 0.299E-03 0.4895856248 0.0118867832 29599.8983 + 127 -154.3193787884 0.301E-03 0.4898831220 0.0118964881 30179.4373 + 131 -154.3193068178 0.292E-03 0.4894962397 0.0118825813 30312.2198 + 134 -154.3192885482 0.287E-03 0.4893389356 0.0118812359 30535.6162 + 135 -154.3192694715 0.285E-03 0.4891912673 0.0118785776 30539.2634 + 137 -154.3192803919 0.283E-03 0.4892365951 0.0118811507 30696.8814 + 138 -154.3192593919 0.282E-03 0.4890687970 0.0118782408 30701.5084 + 139 -154.3192503914 0.280E-03 0.4889969875 0.0118769926 30814.1003 + 140 -154.3192266091 0.279E-03 0.4888410151 0.0118729942 30965.5609 + 142 -154.3192383700 0.273E-03 0.4888823782 0.0118756389 31070.7048 + 143 -154.3192220103 0.272E-03 0.4887899720 0.0118730219 31208.7097 + 144 -154.3192066066 0.270E-03 0.4886894055 0.0118705331 31657.9477 + 145 -154.3191923616 0.269E-03 0.4885966853 0.0118680682 31778.6134 + 149 -154.3192363099 0.261E-03 0.4889134858 0.0118746615 31921.6947 + 151 -154.3191877730 0.260E-03 0.4886197181 0.0118664912 33075.9072 + 159 -154.3191998824 0.248E-03 0.4886799466 0.0118687511 33169.8182 + 160 -154.3191745903 0.248E-03 0.4885253348 0.0118646206 33312.1293 + 162 -154.3192134738 0.246E-03 0.4887376996 0.0118715703 33381.7842 + 163 -154.3192537344 0.248E-03 0.4889218243 0.0118801298 33465.3498 + 165 -154.3192129641 0.247E-03 0.4886278198 0.0118738603 33741.9742 + 168 -154.3192117761 0.244E-03 0.4886448792 0.0118734308 33780.1751 + 169 -154.3192572627 0.246E-03 0.4889316313 0.0118810956 33891.0864 + 170 -154.3192725124 0.245E-03 0.4889924343 0.0118846287 34184.0277 + 171 -154.3192409390 0.246E-03 0.4888209423 0.0118788604 34191.8463 + 172 -154.3192287164 0.245E-03 0.4887769385 0.0118762630 34323.7040 + 174 -154.3192691905 0.243E-03 0.4890024249 0.0118838413 34558.6362 + 175 -154.3192648043 0.242E-03 0.4889580085 0.0118833891 34820.6054 + 177 -154.3193112751 0.242E-03 0.4891994087 0.0118919194 34907.5934 + 181 -154.3192848745 0.238E-03 0.4890249706 0.0118877276 35449.7522 + 186 -154.3192957064 0.235E-03 0.4890282307 0.0118909247 35481.4102 + 187 -154.3192748748 0.235E-03 0.4889257521 0.0118867949 35639.9618 + 190 -154.3193211264 0.233E-03 0.4892211715 0.0118942178 35816.9088 + 192 -154.3192830587 0.232E-03 0.4890044551 0.0118875377 35974.3744 + 194 -154.3192675185 0.230E-03 0.4889273429 0.0118847036 37157.6445 + 213 -154.3192483711 0.221E-03 0.4889196043 0.0118797679 37246.7954 + 214 -154.3192598795 0.220E-03 0.4890026853 0.0118815630 37259.2405 + 215 -154.3192716966 0.219E-03 0.4890875897 0.0118834447 37589.1596 + 216 -154.3192590888 0.219E-03 0.4890105292 0.0118813407 37661.9037 + 218 -154.3192699480 0.218E-03 0.4890737239 0.0118831035 38094.2412 + 223 -154.3192581312 0.216E-03 0.4890025932 0.0118812602 39236.9732 + 237 -154.3193028367 0.204E-03 0.4892040294 0.0118905074 39309.4873 + 239 -154.3193336993 0.205E-03 0.4893686609 0.0118962256 39347.8502 + 242 -154.3193408765 0.204E-03 0.4893840423 0.0118980332 39375.3562 + 244 -154.3193410676 0.203E-03 0.4893674900 0.0118981958 39400.6663 + 245 -154.3193337113 0.202E-03 0.4893296750 0.0118968784 39553.0556 + 247 -154.3193497691 0.201E-03 0.4894351110 0.0118993592 39703.2852 + 250 -154.3193273826 0.199E-03 0.4892773796 0.0118958492 39738.0872 + 251 -154.3193302133 0.198E-03 0.4892864555 0.0118965317 39898.3535 + 252 -154.3193045861 0.196E-03 0.4891040828 0.0118927626 39926.0626 + 253 -154.3193174285 0.196E-03 0.4891755101 0.0118950034 39928.3020 + 254 -154.3193163154 0.195E-03 0.4891884922 0.0118942764 40177.8522 + 255 -154.3192996317 0.195E-03 0.4890830628 0.0118916882 40597.2675 + 260 -154.3193130540 0.193E-03 0.4891320660 0.0118948576 40604.2634 + 263 -154.3193029438 0.192E-03 0.4890634360 0.0118932677 40750.3386 + 264 -154.3192997483 0.192E-03 0.4890457786 0.0118926494 40897.6251 + 266 -154.3192779857 0.191E-03 0.4888790565 0.0118897860 41119.7860 + 270 -154.3193079478 0.189E-03 0.4890373179 0.0118952492 41169.5412 + 272 -154.3193064275 0.187E-03 0.4890100103 0.0118953133 41362.5967 + 275 -154.3192973169 0.187E-03 0.4889221053 0.0118947435 41570.0619 + 276 -154.3193151599 0.187E-03 0.4890208249 0.0118981184 41894.8492 + 280 -154.3193216693 0.186E-03 0.4890741173 0.0118987901 41935.8679 + 286 -154.3192993729 0.181E-03 0.4889970527 0.0118939038 42027.0864 + 287 -154.3192916554 0.181E-03 0.4889450913 0.0118928256 42094.6911 + 288 -154.3193009729 0.180E-03 0.4889923284 0.0118945351 42096.6463 + 289 -154.3193160257 0.180E-03 0.4890317326 0.0118987243 42569.9940 + 293 -154.3192813390 0.179E-03 0.4888421780 0.0118923698 42617.7772 + 297 -154.3192800110 0.178E-03 0.4888252396 0.0118925558 42989.6758 + 300 -154.3192768347 0.176E-03 0.4888157783 0.0118918059 43191.8156 + 304 -154.3192541652 0.174E-03 0.4886984710 0.0118873733 44220.1716 + 319 -154.3192950125 0.176E-03 0.4889050748 0.0118950801 44603.4796 + 329 -154.3192647563 0.173E-03 0.4887593911 0.0118891779 44713.7370 + 331 -154.3192465871 0.172E-03 0.4886569679 0.0118860347 45011.0899 + 342 -154.3192754431 0.168E-03 0.4888358835 0.0118909849 45369.7850 + 344 -154.3192755188 0.167E-03 0.4888539368 0.0118906947 45457.8858 + 350 -154.3192926051 0.166E-03 0.4889739679 0.0118932224 45627.4133 + 352 -154.3193016547 0.165E-03 0.4890203725 0.0118952261 45779.7959 + 356 -154.3192900920 0.164E-03 0.4889612734 0.0118930370 45840.7632 + 357 -154.3192904540 0.163E-03 0.4889687001 0.0118930528 46062.1437 + 360 -154.3193046633 0.162E-03 0.4890517026 0.0118953679 46432.0073 + 371 -154.3192950038 0.157E-03 0.4889454270 0.0118944137 46512.7813 + 372 -154.3192870948 0.157E-03 0.4888863216 0.0118932919 46802.7676 + 375 -154.3192847411 0.156E-03 0.4888597093 0.0118930301 46875.2663 + 378 -154.3192764195 0.154E-03 0.4887957861 0.0118916931 46909.0013 + 379 -154.3192664350 0.154E-03 0.4887438633 0.0118898586 47009.8526 + 382 -154.3192680543 0.154E-03 0.4887546561 0.0118900526 47059.5216 + 383 -154.3192547856 0.154E-03 0.4886654496 0.0118879931 47129.3071 + 385 -154.3192586388 0.153E-03 0.4886921719 0.0118885316 47342.2176 + 387 -154.3192750951 0.152E-03 0.4888311886 0.0118904257 47501.5992 + 388 -154.3192849186 0.152E-03 0.4888898780 0.0118921455 47557.7396 + 393 -154.3192722027 0.150E-03 0.4887924163 0.0118902302 47808.4073 + 395 -154.3192743840 0.149E-03 0.4887880854 0.0118909787 47820.5275 + 398 -154.3192788744 0.148E-03 0.4888132491 0.0118917640 48084.5512 + 405 -154.3192736506 0.147E-03 0.4887796429 0.0118905746 48363.2742 + 406 -154.3192800224 0.147E-03 0.4888267883 0.0118914417 49272.8138 +========== ================= =========== =============== =============== ================= + n_d = 5768063 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126745.792715 s ] [ CPU TIME: 8634314.826923 s ] <<<<< .. + +* Number of generators 5694471 + +.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126745.805125 s ] [ CPU TIME: 8634314.839248 s ] <<<<< .. + +* Number of selectors 5694471 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8928921601105305 + +Summary at N_det = 5768063 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.24555117 +# PT2 -0.07372134 0.00014463 +# rPT2 -0.07285498 0.00014293 +# +# E+PT2 -154.31927251 0.00014463 +# E+rPT2 -154.31840615 0.00014293 +# ============ ============================= + + N_det = 5768063 + N_states = 1 + N_sop = 425459 + + * State 1 + < S^2 > = 2.311014119553143E-012 + E = -154.245551170485 + Variance = 0.488716628300529 + PT norm = 0.109048479349665 + PT2 = -7.372133806142618E-002 + rPT2 = -7.285497792971099E-002 + E+PT2 = -154.319272508546 +/- 1.446329118693909E-004 + E+rPT2 = -154.318406148414 +/- 1.429332114587294E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.685238426130 + Vee = 148.509294841421 + Vecp = 0.000000000000000E+000 + T = 154.062046253487 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0797 -154.32995671 + -0.0870 -154.33030932 + -0.0956 -154.32779470 + -0.1055 -154.32620159 + -0.1175 -154.32500076 + -0.1344 -154.32348341 + -0.1588 -154.32156516 + =========== =================== + +* Number of unique beta determinants 930900 +* Number of unique alpha determinants 930900 + +.. >>>>> [ RES MEM : 56.958454 GB ] [ VIRT MEM : 64.146851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130674.759390 s ] [ CPU TIME: 8902418.986738 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11536131 +* Number of threads for diagonalization 72 +* Memory(Gb) 19.54752582684159 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2455511763 0.000000 0.153E-02 + 2 -154.2531425955 0.000000 0.175E-03 + 3 -154.2533440114 0.000000 0.214E-04 + 4 -154.2533846647 0.000000 0.197E-05 + 5 -154.2533908812 0.000000 0.634E-06 + 6 -154.2533924220 0.000000 0.131E-06 + 7 -154.2533928158 0.000000 0.353E-07 + 8 -154.2533929160 0.000000 0.109E-07 + 9 -154.2533929492 0.000000 0.278E-08 + 10 -154.2533929590 0.000000 0.832E-09 + 11 -154.2533929617 0.000000 0.291E-09 + 12 -154.2533929625 0.000000 0.946E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 69.924606 GB ] [ VIRT MEM : 78.147293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177802.084038 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 57.719753 GB ] [ VIRT MEM : 64.909973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177803.647296 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2533929625444 +* S^2 of state 1 0.1299091861607025E-10 +* Saved determinants 11536131 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178055.977510 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11381389 + +.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178056.003268 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11381389 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2533929625444 + +.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178067.300059 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 11381389 + +.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178067.325219 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 11381389 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11662061 +* Number of fragmented tasks 8009 +* Number of threads for PT2 28 +* Memory (Gb) 108.1120297537371 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3217606705 0.103E-02 0.4655081300 0.0107096470 13159.8632 + 4 -154.3206967547 0.135E-02 0.4568716788 0.0105846376 14432.5545 + 5 -154.3209879510 0.108E-02 0.4585252044 0.0106320943 15317.1804 + 6 -154.3207629227 0.904E-03 0.4576617614 0.0105885888 17066.7074 + 7 -154.3204312270 0.818E-03 0.4547327082 0.0105484076 18723.1693 + 8 -154.3207642955 0.820E-03 0.4567300774 0.0106033872 19875.1212 + 9 -154.3209688428 0.730E-03 0.4573880227 0.0106499099 21592.8979 + 10 -154.3206314600 0.746E-03 0.4545778025 0.0106120283 21893.7070 + 11 -154.3209088931 0.700E-03 0.4562156737 0.0106623389 22352.4689 + 12 -154.3204113027 0.817E-03 0.4527997415 0.0105848622 23910.4975 + 13 -154.3201412359 0.799E-03 0.4510995787 0.0105416690 24093.4029 + 14 -154.3201332157 0.739E-03 0.4509169038 0.0105428833 25308.9755 + 15 -154.3198851251 0.732E-03 0.4494472794 0.0105011308 26760.9728 + 16 -154.3199418990 0.691E-03 0.4494663218 0.0105177837 27059.3423 + 18 -154.3198164821 0.721E-03 0.4496660950 0.0104751856 27797.3760 + 19 -154.3194845627 0.760E-03 0.4474658482 0.0104236936 28913.7891 + 20 -154.3198200425 0.807E-03 0.4495334250 0.0104783269 30455.2762 + 22 -154.3199993107 0.767E-03 0.4507258824 0.0105072724 31333.4221 + 24 -154.3198690684 0.716E-03 0.4498215755 0.0104878274 31983.1171 + 26 -154.3200240988 0.688E-03 0.4510437248 0.0105103576 32152.0211 + 27 -154.3201392000 0.672E-03 0.4518934786 0.0105257171 34287.8355 + 28 -154.3201153937 0.654E-03 0.4519156254 0.0105194203 35172.8227 + 29 -154.3200334884 0.636E-03 0.4513795161 0.0105063648 35782.7168 + 30 -154.3202490226 0.655E-03 0.4524991930 0.0105479324 36674.0960 + 31 -154.3203866071 0.649E-03 0.4530495191 0.0105766037 37009.1829 + 32 -154.3204954717 0.637E-03 0.4537679206 0.0105941256 38113.9325 + 33 -154.3204762835 0.619E-03 0.4535326925 0.0105936086 38417.5970 + 34 -154.3205028976 0.601E-03 0.4536841511 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0.0105303706 84211.0150 + 205 -154.3202339129 0.207E-03 0.4531704309 0.0105319449 84309.4329 + 207 -154.3202104418 0.206E-03 0.4530474764 0.0105274638 84746.0861 + 208 -154.3202262531 0.206E-03 0.4531321734 0.0105304566 84852.7795 + 209 -154.3202332651 0.205E-03 0.4531751902 0.0105317836 84895.1867 + 210 -154.3202078833 0.205E-03 0.4529972011 0.0105279035 85155.4267 + 212 -154.3201945063 0.206E-03 0.4528833994 0.0105264771 85325.9731 + 213 -154.3201916036 0.205E-03 0.4528806112 0.0105256272 85463.9178 + 214 -154.3202055797 0.204E-03 0.4529727284 0.0105278901 85717.1961 + 215 -154.3202125531 0.203E-03 0.4529986808 0.0105293193 85997.9777 + 216 -154.3202251983 0.203E-03 0.4530885330 0.0105310241 86031.7756 + 217 -154.3202330780 0.202E-03 0.4531183323 0.0105327563 86412.9974 diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.scf.out new file mode 100644 index 0000000..17aa5c2 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.scf.out @@ -0,0 +1,528 @@ +Date: 05/03/2021 10:33:28 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001440 s ] [ CPU TIME: 0.060610 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018953 s ] [ CPU TIME: 0.061553 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033674 s ] [ CPU TIME: 0.062338 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051289 s ] [ CPU TIME: 0.063231 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051781 s ] [ CPU TIME: 0.063574 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065375 s ] [ CPU TIME: 0.135583 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072763 s ] [ CPU TIME: 0.459541 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080626 s ] [ CPU TIME: 0.833016 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019630 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084586 s ] [ CPU TIME: 1.044534 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089065 s ] [ CPU TIME: 1.319142 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103376 s ] [ CPU TIME: 2.233740 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106270 s ] [ CPU TIME: 2.419260 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108994 s ] [ CPU TIME: 2.593534 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111285 s ] [ CPU TIME: 2.739852 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123744 s ] [ CPU TIME: 3.568181 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021435 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145786 s ] [ CPU TIME: 5.034849 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148059 s ] [ CPU TIME: 5.186023 s ] <<<<< .. + +* mo_num 276 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289729 s ] [ CPU TIME: 14.614464 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290347 s ] [ CPU TIME: 14.656438 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290935 s ] [ CPU TIME: 14.696015 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.038101 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.302394 s ] [ CPU TIME: 15.462180 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327140 s ] [ CPU TIME: 17.140076 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327911 s ] [ CPU TIME: 17.192517 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 7398.28274536133 MB + Number of AO integrals : 625408134 + cpu time : 7806.56806600000 s + wall time : 124.795583963394 s ( x 62.5548422313555 ) +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.521214 GB ] [ VIRT MEM : 12.965698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.586170 s ] [ CPU TIME: 8000.251960 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.602042 s ] [ CPU TIME: 8001.389936 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.602418 s ] [ CPU TIME: 8001.417771 s ] <<<<< .. + + * mo_label no_label +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.263620 s ] [ CPU TIME: 8033.130443 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.263914 s ] [ CPU TIME: 8033.151882 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.537544 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.831375 s ] [ CPU TIME: 8217.213865 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.538815 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.841068 s ] [ CPU TIME: 8217.877648 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.848302 s ] [ CPU TIME: 8218.353803 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.848851 s ] [ CPU TIME: 8218.390482 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.849378 s ] [ CPU TIME: 8218.425677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.540092 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.849668 s ] [ CPU TIME: 8218.444900 s ] <<<<< .. + + Energy of the guess = -139.942130211684 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -152.8901135691 -12.9479833574 0.4420340024 0.0000000000 1 + 2 -153.4682315599 -0.5781179909 0.1513879961 0.0000000000 2 + 3 -153.6343431771 -0.1661116172 0.0185555700 0.0000000000 3 + 4 -153.6380340141 -0.0036908370 0.0052864126 0.0000000000 4 + 5 -153.6381903017 -0.0001562876 0.0014930237 0.0000000000 5 + 6 -153.6382021764 -0.0000118746 0.0006019729 0.0000000000 6 + 7 -153.6382035635 -0.0000013871 0.0001803845 0.0000000000 7 + 8 -153.6382039235 -0.0000003600 0.0001181391 0.0000000000 8 + 9 -153.6382040223 -0.0000000988 0.0001183672 0.5000000000 0 + 10 -153.6382040351 -0.0000000128 0.0000370198 0.2500000000 1 + 11 -153.6382040411 -0.0000000060 0.0000255621 0.1250000000 0 + 12 -153.6382040439 -0.0000000028 0.0000168811 0.0625000000 1 + 13 -153.6382040450 -0.0000000011 0.0000096911 0.0312500000 0 + 14 -153.6382040454 -0.0000000004 0.0000049769 0.0156250000 1 + 15 -153.6382040455 -0.0000000001 0.0000024074 0.0078125000 0 + 16 -153.6382040455 -0.0000000000 0.0000011337 0.0039062500 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 6.559586 GB ] [ VIRT MEM : 13.015858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.338247 s ] [ CPU TIME: 11953.657037 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.3237813785 + 2 -11.3237398695 + 3 -11.1946375977 + 4 -11.1945996127 + 5 -1.1721176220 + 6 -0.9025918214 + 7 -0.8554041091 + 8 -0.7523228359 + 9 -0.6661971123 + 10 -0.5530362000 + 11 -0.5419491053 + 12 -0.4991774110 + 13 -0.4764149613 + 14 -0.2238037466 + 15 0.0203130030 + 16 0.0297007652 + 17 0.0325449638 + 18 0.0391369525 + 19 0.0487019955 + 20 0.0966753676 + 21 0.1005210111 + 22 0.1094957457 + 23 0.1099038618 + 24 0.1158445118 + 25 0.1218674852 + 26 0.1227963971 + 27 0.1293870819 + 28 0.1294707285 + 29 0.1344968421 + 30 0.1434096976 + 31 0.1460575083 + 32 0.1642171423 + 33 0.2100605747 + 34 0.2183756403 + 35 0.2366666823 + 36 0.2574152307 + 37 0.2638068872 + 38 0.2740992375 + 39 0.2770555660 + 40 0.2810440020 + 41 0.2980124770 + 42 0.3100770151 + 43 0.3220343795 + 44 0.3240688631 + 45 0.3399393162 + 46 0.3455315015 + 47 0.3487627747 + 48 0.3538062388 + 49 0.3719445919 + 50 0.3928398901 + 51 0.3969605899 + 52 0.4017021059 + 53 0.4156095021 + 54 0.4191616670 + 55 0.4211051780 + 56 0.4494229740 + 57 0.4730562230 + 58 0.4732638957 + 59 0.4772187448 + 60 0.4821118098 + 61 0.4842959151 + 62 0.4964737384 + 63 0.5015486910 + 64 0.5123432338 + 65 0.5143185365 + 66 0.5233340369 + 67 0.5413233320 + 68 0.5515720741 + 69 0.5655374278 + 70 0.5727455805 + 71 0.5835589866 + 72 0.5975896046 + 73 0.6034028458 + 74 0.6543176454 + 75 0.6826009953 + 76 0.6913327715 + 77 0.6973603813 + 78 0.7214266127 + 79 0.7259909025 + 80 0.7309089764 + 81 0.7623239628 + 82 0.7627124477 + 83 0.7753859392 + 84 0.8092243377 + 85 0.8619195274 + 86 0.8695966188 + 87 0.8862565253 + 88 0.8982737055 + 89 0.9124584711 + 90 0.9174134915 + 91 0.9386481727 + 92 0.9394836742 + 93 0.9508163185 + 94 0.9519108829 + 95 0.9529262866 + 96 0.9570244974 + 97 0.9981349907 + 98 1.0094337024 + 99 1.0234740210 + 100 1.0370543319 + 101 1.0389697369 + 102 1.0469224870 + 103 1.0585126815 + 104 1.0740691461 + 105 1.1105140800 + 106 1.1111891241 + 107 1.1139972086 + 108 1.1198564030 + 109 1.1352143508 + 110 1.1461505406 + 111 1.1681868945 + 112 1.1863589862 + 113 1.1954136525 + 114 1.1992365042 + 115 1.2140811087 + 116 1.2551699368 + 117 1.2568485756 + 118 1.2581249935 + 119 1.2582235110 + 120 1.2807892838 + 121 1.2995686286 + 122 1.3194545934 + 123 1.3495800302 + 124 1.3803850367 + 125 1.4112695172 + 126 1.4260309050 + 127 1.4366167625 + 128 1.4439243799 + 129 1.4584493753 + 130 1.5116078299 + 131 1.5209706458 + 132 1.5241063096 + 133 1.5357731182 + 134 1.5889068967 + 135 1.6150939306 + 136 1.6426658274 + 137 1.6702855911 + 138 1.7045113089 + 139 1.7122629445 + 140 1.7276614857 + 141 1.7286507639 + 142 1.7892443129 + 143 1.8023061657 + 144 1.8188059016 + 145 1.8355606014 + 146 1.8427105036 + 147 1.8480227004 + 148 1.8557204333 + 149 1.9042263782 + 150 1.9447160287 + 151 1.9500422648 + 152 1.9543570606 + 153 1.9851591557 + 154 1.9978983554 + 155 2.0000799400 + 156 2.0396842439 + 157 2.0727499722 + 158 2.0813041541 + 159 2.0857837826 + 160 2.1009222371 + 161 2.1896315589 + 162 2.2036955759 + 163 2.2164025803 + 164 2.2662188253 + 165 2.2697290376 + 166 2.3497389568 + 167 2.3746130122 + 168 2.3917895634 + 169 2.4004986516 + 170 2.4118528117 + 171 2.5892798369 + 172 2.6187583454 + 173 2.6191973331 + 174 2.7678828444 + 175 2.8605554680 + 176 2.8677810615 + 177 2.9046858132 + 178 2.9722656996 + 179 3.0999828972 + 180 3.1352565966 + 181 3.1383447814 + 182 3.1821298020 + 183 3.1994918977 + 184 3.2146826945 + 185 3.2433577879 + 186 3.2437984042 + 187 3.2453260661 + 188 3.2958901428 + 189 3.3686987626 + 190 3.3906695500 + 191 3.3980197513 + 192 3.4507520279 + 193 3.4853414208 + 194 3.5224060278 + 195 3.5320798493 + 196 3.5516429789 + 197 3.5633900308 + 198 3.5695841771 + 199 3.5918579334 + 200 3.5933920241 + 201 3.6245632034 + 202 3.6363040003 + 203 3.7015433345 + 204 3.7268592686 + 205 3.7648540118 + 206 3.7966867352 + 207 3.8095705202 + 208 3.8197494985 + 209 3.8548096297 + 210 3.9171586482 + 211 3.9199069040 + 212 3.9277223420 + 213 3.9295550124 + 214 3.9475492414 + 215 3.9493189934 + 216 3.9520345621 + 217 3.9984976323 + 218 4.0388992192 + 219 4.0500139400 + 220 4.1038471879 + 221 4.1246922200 + 222 4.1609342088 + 223 4.1816802632 + 224 4.2055898035 + 225 4.2283208032 + 226 4.2358784513 + 227 4.2558720129 + 228 4.2908952604 + 229 4.3063327539 + 230 4.3627577622 + 231 4.3751805134 + 232 4.4597330692 + 233 4.5328710267 + 234 4.5566948334 + 235 4.5590181036 + 236 4.6049855040 + 237 4.6054538323 + 238 4.6509408849 + 239 4.6685093478 + 240 4.7360217339 + 241 4.7618069175 + 242 4.7900165434 + 243 4.8319186881 + 244 4.9237380898 + 245 4.9726286710 + 246 4.9976975792 + 247 5.0377997880 + 248 5.0502071249 + 249 5.0751364474 + 250 5.0917532627 + 251 5.1181232670 + 252 5.1430911964 + 253 5.3729091435 + 254 5.3992187647 + 255 5.4411232614 + 256 5.4619692017 + 257 5.5501883133 + 258 5.6551397048 + 259 5.6806382166 + 260 5.7710286998 + 261 5.8736931664 + 262 5.9045431338 + 263 5.9066771906 + 264 5.9956386152 + 265 6.1950158943 + 266 6.2577266002 + 267 6.2704673993 + 268 6.4367231626 + 269 6.8627360468 + 270 6.9174406224 + 271 7.1215223301 + 272 7.6748490750 + 273 14.8095440578 + 274 15.5969153040 + 275 16.9700998096 + 276 17.0640196695 +======== ================ + + +.. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.369257 s ] [ CPU TIME: 11955.853642 s ] <<<<< .. + +* SCF energy -153.6382040455159 + +.. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.018698 s ] [ CPU TIME: 11983.975159 s ] <<<<< .. + +Wall time: 0:03:12 + diff --git a/CBD_CIPSI/autoisomerization/D4h/AVTZ/toto.nofci.out b/CBD_CIPSI/autoisomerization/D4h/AVTZ/toto.nofci.out new file mode 100644 index 0000000..34104cf --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/AVTZ/toto.nofci.out @@ -0,0 +1,4430 @@ +Date: 05/03/2021 10:36:41 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 276 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001857 s ] [ CPU TIME: 1.276384 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021455 s ] [ CPU TIME: 2.176315 s ] <<<<< .. + +* N_int 5 + MO map initialized: 730632651 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031714 s ] [ CPU TIME: 2.655079 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033086 s ] [ CPU TIME: 2.719410 s ] <<<<< .. + + AO map initialized : 1318950480 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051824 s ] [ CPU TIME: 3.589392 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054889 s ] [ CPU TIME: 3.741854 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061358 s ] [ CPU TIME: 3.996961 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067318 s ] [ CPU TIME: 4.233098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070735 s ] [ CPU TIME: 4.402993 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071763 s ] [ CPU TIME: 4.457128 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207706 s ] [ CPU TIME: 10.544918 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036602 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210557 s ] [ CPU TIME: 10.706649 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213871 s ] [ CPU TIME: 10.894576 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216562 s ] [ CPU TIME: 11.049579 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 7398.28274536133 MB + Number of AO integrals : 625408134 + cpu time : 7807.86964700000 s + wall time : 124.439671993256 s ( x 62.7442159074734 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.373203 GB ] [ VIRT MEM : 12.836151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.672744 s ] [ CPU TIME: 7814.802542 s ] <<<<< .. + + Buffers : 527.9827 MB / core + 26.87500 % in 67.1054048538208 s 7387.88675689697 MB + 45.31250 % in 119.321846008301 s 7423.36477661133 MB + 70.31250 % in 156.764096975327 s 7385.08980178833 MB + 92.50000 % in 194.668509006500 s 7370.54760360718 MB + Molecular integrals provided: + Size of MO map 7358.41900253296 MB + Number of MO integrals: 385054446 + cpu time : 13509.7389820000 s + wall time : 206.463656902313 s ( x 65.4339808985948 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.977887 s ] [ CPU TIME: 21322.214214 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.979348 s ] [ CPU TIME: 21322.306513 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.982007 s ] [ CPU TIME: 21322.474616 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.982543 s ] [ CPU TIME: 21322.509144 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393784 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.005309 s ] [ CPU TIME: 21323.947202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.023662 s ] [ CPU TIME: 21325.122231 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.024298 s ] [ CPU TIME: 21325.167157 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.861191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.025200 s ] [ CPU TIME: 21325.230136 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.028521 s ] [ CPU TIME: 21325.460892 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.029111 s ] [ CPU TIME: 21325.502279 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.030409 s ] [ CPU TIME: 21325.592081 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.030987 s ] [ CPU TIME: 21325.632168 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.261864 s ] [ CPU TIME: 21406.335453 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.264112 s ] [ CPU TIME: 21406.336461 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.298556 s ] [ CPU TIME: 21408.601415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.299438 s ] [ CPU TIME: 21408.661832 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.313490 s ] [ CPU TIME: 21409.628226 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.315371 s ] [ CPU TIME: 21409.758452 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.400340 s ] [ CPU TIME: 21415.688989 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.400982 s ] [ CPU TIME: 21415.734238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.401981 s ] [ CPU TIME: 21415.803444 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.402818 s ] [ CPU TIME: 21415.861394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.403087 s ] [ CPU TIME: 21415.880666 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.403900 s ] [ CPU TIME: 21415.936676 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.415172 s ] [ CPU TIME: 21416.721474 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.415791 s ] [ CPU TIME: 21416.764618 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.416770 s ] [ CPU TIME: 21416.819414 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.418230 s ] [ CPU TIME: 21416.920197 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.421285 s ] [ CPU TIME: 21417.131332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.603249 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.421811 s ] [ CPU TIME: 21417.168153 s ] <<<<< .. + +* Energy of state 1 -153.6382040455225 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.545795 s ] [ CPU TIME: 21425.800738 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.546495 s ] [ CPU TIME: 21425.850063 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.548470 s ] [ CPU TIME: 21425.988007 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.548825 s ] [ CPU TIME: 21426.013374 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.549097 s ] [ CPU TIME: 21426.032870 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6382040455225 +* Estimated memory/thread (Gb) 0.2831220626831055E-06 +* Number of virtual MOs 0 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 81 82 + 83 84 85 86 87 88 + 89 90 91 92 93 94 + 95 96 97 98 99 100 + 101 102 103 104 105 106 + 107 108 109 110 111 112 + 113 114 115 116 117 118 + 119 120 121 122 123 124 + 125 126 127 128 129 130 + 131 132 133 134 135 136 + 137 138 139 140 141 142 + 143 144 145 146 147 148 + 149 150 151 152 153 154 + 155 156 157 158 159 160 + 161 162 163 164 165 166 + 167 168 169 170 171 172 + 173 174 175 176 177 178 + 179 180 181 182 183 184 + 185 186 187 188 189 190 + 191 192 193 194 195 196 + 197 198 199 200 201 202 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 17.604927 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.613568 s ] [ CPU TIME: 21429.832528 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.952045 s ] [ CPU TIME: 21457.559718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 362.960326 s ] [ CPU TIME: 21458.134400 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 6 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.022914 s ] [ CPU TIME: 21462.478448 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1186098517014242E-10 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.63820405 +# PT2 -0.71995130 0.00000000 +# rPT2 -0.54873785 0.00000000 +# +# E+PT2 -154.35815535 0.00000000 +# E+rPT2 -154.18694189 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.638204045523 + Variance = 2.41062711421166 + PT norm = 0.558581420662800 + PT2 = -0.719951299857196 + rPT2 = -0.548737846487601 + E+PT2 = -154.358155345380 +/- 0.000000000000000E+000 + E+rPT2 = -154.186941892010 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.024580 s ] [ CPU TIME: 21462.595180 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.967373529473 + Vee = 149.147000072926 + Vecp = 0.000000000000000E+000 + T = 153.313823250287 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.057804 s ] [ CPU TIME: 21464.884709 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.060645 s ] [ CPU TIME: 21465.076876 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.063438 s ] [ CPU TIME: 21465.265076 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.675381 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.111518 s ] [ CPU TIME: 21468.561721 s ] <<<<< .. + +* Energy of state 1 -153.6512601414872 +* S^2 of state 1 0.2849760020110906E-26 +* Saved determinants 6 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.208280 s ] [ CPU TIME: 21475.207278 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.208565 s ] [ CPU TIME: 21475.227724 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6512601414872 + +.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.218368 s ] [ CPU TIME: 21475.901839 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.218648 s ] [ CPU TIME: 21475.921810 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 6 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4104359306395054E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2926575450 0.631E-01 2.4061523098 0.2378047511 6.1508 + 5 -154.3459313835 0.00 2.3886917476 0.2843107805 6.1509 +========== ================= =========== =============== =============== ================= + n_d = 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.404383 s ] [ CPU TIME: 21523.292917 s ] <<<<< .. + +* Number of generators 6 + +.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.404659 s ] [ CPU TIME: 21523.312628 s ] <<<<< .. + +* Number of selectors 6 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2356924079904221E-01 + +Summary at N_det = 6 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65126014 +# PT2 -0.69467124 0.00000000 +# rPT2 -0.54089030 0.00000000 +# +# E+PT2 -154.34593138 0.00000000 +# E+rPT2 -154.19215044 0.00000000 +# ============ ============================= + + N_det = 6 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 2.849760020110906E-027 + E = -153.651260141487 + Variance = 2.38869174755711 + PT norm = 0.533208008703578 + PT2 = -0.694671242007203 + rPT2 = -0.540890298929107 + E+PT2 = -154.345931383494 +/- 0.000000000000000E+000 + E+rPT2 = -154.192150440416 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.912624782648 + Vee = 149.078073874074 + Vecp = 0.000000000000000E+000 + T = 153.314944606349 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5487 -154.55114837 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.690926 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.468756 s ] [ CPU TIME: 21527.613706 s ] <<<<< .. + +* Energy of state 1 -153.6546101101362 +* S^2 of state 1 -0.3181527813775243E-19 +* Saved determinants 14 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.551926 s ] [ CPU TIME: 21533.208505 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.552198 s ] [ CPU TIME: 21533.227771 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6546101101362 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.556424 s ] [ CPU TIME: 21533.513600 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.556764 s ] [ CPU TIME: 21533.536676 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 14 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4123394854366779E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2663588114 0.906E-01 2.3273734655 0.2244180883 6.6301 + 13 -154.3432181395 0.00 2.3825613416 0.2792240871 6.6304 +========== ================= =========== =============== =============== ================= + n_d = 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.204577 s ] [ CPU TIME: 21623.885155 s ] <<<<< .. + +* Number of generators 14 + +.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.204876 s ] [ CPU TIME: 21623.905548 s ] <<<<< .. + +* Number of selectors 14 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2957606971688716E-01 + +Summary at N_det = 14 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65461011 +# PT2 -0.68860803 0.00000000 +# rPT2 -0.53830133 0.00000000 +# +# E+PT2 -154.34321814 0.00000000 +# E+rPT2 -154.19291144 0.00000000 +# ============ ============================= + + N_det = 14 + N_states = 1 + N_sop = 7 + + * State 1 + < S^2 > = -3.181527813775243E-020 + E = -153.654610110136 + Variance = 2.38256134158664 + PT norm = 0.528416584768195 + PT2 = -0.688608029354076 + rPT2 = -0.538301331503000 + E+PT2 = -154.343218139490 +/- 0.000000000000000E+000 + E+rPT2 = -154.192911441639 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.915004150704 + Vee = 149.073467685706 + Vecp = 0.000000000000000E+000 + T = 153.318580194124 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5409 -154.35113976 + -0.5487 -154.51264433 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.691578 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.256052 s ] [ CPU TIME: 21627.278597 s ] <<<<< .. + +* Energy of state 1 -153.6585525894803 +* S^2 of state 1 0.3646475944331797E-19 +* Saved determinants 29 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.342505 s ] [ CPU TIME: 21633.176391 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.342807 s ] [ CPU TIME: 21633.197776 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6585525894803 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.347030 s ] [ CPU TIME: 21633.492400 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.347308 s ] [ CPU TIME: 21633.512546 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 29 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4159086506813765E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2585209548 0.963E-01 2.2595227232 0.2181099429 7.0264 + 28 -154.3400382353 0.00 2.3760739991 0.2701906731 7.4194 +========== ================= =========== =============== =============== ================= + n_d = 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.791255 s ] [ CPU TIME: 21808.692560 s ] <<<<< .. + +* Number of generators 29 + +.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.791531 s ] [ CPU TIME: 21808.711997 s ] <<<<< .. + +* Number of selectors 29 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3654086667021068E-01 + +Summary at N_det = 29 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.65855259 +# PT2 -0.68148565 0.00000000 +# rPT2 -0.53652232 0.00000000 +# +# E+PT2 -154.34003824 0.00000000 +# E+rPT2 -154.19507491 0.00000000 +# ============ ============================= + + N_det = 29 + N_states = 1 + N_sop = 11 + + * State 1 + < S^2 > = 3.646475944331797E-020 + E = -153.658552589480 + Variance = 2.37607399914073 + PT norm = 0.519798685184848 + PT2 = -0.681485645800429 + rPT2 = -0.536522319225140 + E+PT2 = -154.340038235281 +/- 0.000000000000000E+000 + E+rPT2 = -154.195074908705 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.898085553965 + Vee = 149.051901195244 + Vecp = 0.000000000000000E+000 + T = 153.319285608503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5383 -154.84754279 + -0.5409 -154.53931215 + -0.5487 -154.53492911 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.692188 GB ] [ VIRT MEM : 24.281971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.853321 s ] [ CPU TIME: 21812.830109 s ] <<<<< .. + +* Energy of state 1 -153.6660583370003 +* S^2 of state 1 0.3815982850581289E-19 +* Saved determinants 61 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 36 +* Number of unique alpha determinants 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.919304 s ] [ CPU TIME: 21817.334812 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.919587 s ] [ CPU TIME: 21817.355416 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6660583370003 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.925785 s ] [ CPU TIME: 21817.787712 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.926062 s ] [ CPU TIME: 21817.807635 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 61 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4235228698700667E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2650484914 0.872E-01 2.3016925286 0.2126909597 12.2288 + 60 -154.3375407495 0.00 2.3656801514 0.2616783938 12.2297 +========== ================= =========== =============== =============== ================= + n_d = 61 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.267224 s ] [ CPU TIME: 22314.526687 s ] <<<<< .. + +* Number of generators 61 + +.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.267523 s ] [ CPU TIME: 22314.549309 s ] <<<<< .. + +* Number of selectors 61 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4973377587671176E-01 + +Summary at N_det = 61 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.66605834 +# PT2 -0.67148241 0.00000000 +# rPT2 -0.53221361 0.00000000 +# +# E+PT2 -154.33754075 0.00000000 +# E+rPT2 -154.19827195 0.00000000 +# ============ ============================= + + N_det = 61 + N_states = 1 + N_sop = 22 + + * State 1 + < S^2 > = 3.815982850581289E-020 + E = -153.666058337000 + Variance = 2.36568015135584 + PT norm = 0.511545104317638 + PT2 = -0.671482412498513 + rPT2 = -0.532213609921620 + E+PT2 = -154.337540749499 +/- 0.000000000000000E+000 + E+rPT2 = -154.198271946922 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.905423516025 + Vee = 149.041733952518 + Vecp = 0.000000000000000E+000 + T = 153.329285065770 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5365 -154.59317147 + -0.5383 -154.65334827 + -0.5409 -154.59136935 + -0.5487 -154.55700158 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.702579 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.369936 s ] [ CPU TIME: 22321.750144 s ] <<<<< .. + +* Energy of state 1 -153.6751913255035 +* S^2 of state 1 -0.7316082114823463E-19 +* Saved determinants 123 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 70 +* Number of unique alpha determinants 70 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.451463 s ] [ CPU TIME: 22327.371975 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.451754 s ] [ CPU TIME: 22327.393035 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6751913255035 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.456900 s ] [ CPU TIME: 22327.756917 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.457170 s ] [ CPU TIME: 22327.776551 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 123 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4382754195481539E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2294174137 0.123 2.2146255687 0.1913475975 16.2131 + 4 -154.2559819994 0.873E-01 2.2462012932 0.2067127424 17.9705 + 121 -154.3313672884 0.00 2.3471148291 0.2490055623 17.9722 +========== ================= =========== =============== =============== ================= + n_d = 123 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.483115 s ] [ CPU TIME: 23363.399060 s ] <<<<< .. + +* Number of generators 123 + +.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.483389 s ] [ CPU TIME: 23363.416568 s ] <<<<< .. + +* Number of selectors 123 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6577317171723726E-01 + +Summary at N_det = 123 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67519133 +# PT2 -0.65617596 0.00000000 +# rPT2 -0.52535872 0.00000000 +# +# E+PT2 -154.33136729 0.00000000 +# E+rPT2 -154.20055004 0.00000000 +# ============ ============================= + + N_det = 123 + N_states = 1 + N_sop = 43 + + * State 1 + < S^2 > = -7.316082114823463E-020 + E = -153.675191325503 + Variance = 2.34711482911660 + PT norm = 0.499004571451154 + PT2 = -0.656175962848562 + rPT2 = -0.525358719479938 + E+PT2 = -154.331367288352 +/- 0.000000000000000E+000 + E+rPT2 = -154.200550044983 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.894589664368 + Vee = 149.016488120204 + Vecp = 0.000000000000000E+000 + T = 153.334564057924 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5322 -154.37514345 + -0.5365 -154.45086054 + -0.5383 -154.49929094 + -0.5409 -154.50217513 + -0.5487 -154.51775507 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.720150 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.619617 s ] [ CPU TIME: 23372.178266 s ] <<<<< .. + +* Energy of state 1 -153.6871583870783 +* S^2 of state 1 -0.1718272580183249E-19 +* Saved determinants 251 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 127 +* Number of unique alpha determinants 127 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.689247 s ] [ CPU TIME: 23376.711223 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.689531 s ] [ CPU TIME: 23376.731564 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6871583870783 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.695438 s ] [ CPU TIME: 23377.137592 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.695731 s ] [ CPU TIME: 23377.157747 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 251 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4687322963029146E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2491994214 0.929E-01 2.2126829687 0.1919098024 22.7956 + 135 -154.3234232062 0.339E-02 2.3230819034 0.2345057698 24.0131 + 146 -154.3228548545 0.329E-02 2.3222769137 0.2341352789 25.5146 + 176 -154.3243754738 0.277E-02 2.3229637753 0.2351878576 26.5786 + 186 -154.3246585823 0.262E-02 2.3224414229 0.2354419768 27.6031 + 195 -154.3235767700 0.281E-02 2.3204383052 0.2348679149 28.7862 + 198 -154.3236686567 0.277E-02 2.3203293616 0.2349443779 29.9439 + 206 -154.3241771670 0.268E-02 2.3221441430 0.2351511066 31.5983 + 235 -154.3238680984 0.266E-02 2.3225065677 0.2349294240 32.9293 + 245 -154.3253543385 0.00 2.3229456864 0.2359283842 33.0423 +========== ================= =========== =============== =============== ================= + n_d = 251 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.765628 s ] [ CPU TIME: 25548.850196 s ] <<<<< .. + +* Number of generators 251 + +.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.765880 s ] [ CPU TIME: 25548.865820 s ] <<<<< .. + +* Number of selectors 251 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8659519000690946E-01 + +Summary at N_det = 251 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68715839 +# PT2 -0.63819595 0.00000000 +# rPT2 -0.51636969 0.00000000 +# +# E+PT2 -154.32535434 0.00000000 +# E+rPT2 -154.20352807 0.00000000 +# ============ ============================= + + N_det = 251 + N_states = 1 + N_sop = 80 + + * State 1 + < S^2 > = -1.718272580183249E-020 + E = -153.687158387078 + Variance = 2.32294568640372 + PT norm = 0.485724597054136 + PT2 = -0.638195951375307 + rPT2 = -0.516369685770243 + E+PT2 = -154.325354338454 +/- 0.000000000000000E+000 + E+rPT2 = -154.203528072849 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.875364146845 + Vee = 148.979333497055 + Vecp = 0.000000000000000E+000 + T = 153.340526101975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5254 -154.37459911 + -0.5322 -154.37482002 + -0.5365 -154.41020799 + -0.5383 -154.44022606 + -0.5409 -154.44963684 + -0.5487 -154.47249446 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.068343 s ] [ CPU TIME: 25569.169149 s ] <<<<< .. + +* Energy of state 1 -153.7029724897407 +* S^2 of state 1 0.1948674187386705E-18 +* Saved determinants 508 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 214 +* Number of unique alpha determinants 214 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.149082 s ] [ CPU TIME: 25574.072439 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.149361 s ] [ CPU TIME: 25574.092850 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7029724897407 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.155611 s ] [ CPU TIME: 25574.528435 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.155877 s ] [ CPU TIME: 25574.547452 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 507 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5298837233334780E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2458001812 0.878E-01 2.2095387689 0.1783956233 36.5150 + 236 -154.3163419578 0.284E-02 2.2820422913 0.2200540170 37.6063 + 250 -154.3166507340 0.268E-02 2.2815391974 0.2203045218 38.6509 + 261 -154.3167917476 0.263E-02 2.2831547129 0.2202087600 39.7299 + 266 -154.3168869369 0.259E-02 2.2829649339 0.2202899359 41.1921 + 281 -154.3158186890 0.264E-02 2.2822304199 0.2196212689 42.7709 + 298 -154.3150223335 0.273E-02 2.2837380095 0.2189034001 44.4769 + 310 -154.3152868555 0.262E-02 2.2833246081 0.2191211001 46.2199 + 332 -154.3160201791 0.247E-02 2.2841394950 0.2195438012 47.3179 + 334 -154.3160551231 0.246E-02 2.2840731416 0.2195736426 48.5869 + 340 -154.3158004342 0.244E-02 2.2837666804 0.2194026562 49.7461 + 343 -154.3158533967 0.242E-02 2.2836730226 0.2194474783 51.6389 + 374 -154.3157113663 0.229E-02 2.2842787582 0.2192938377 53.1671 + 380 -154.3156108644 0.233E-02 2.2845631871 0.2192281785 54.2923 + 384 -154.3156759160 0.230E-02 2.2844433464 0.2192833779 56.4199 + 409 -154.3160568870 0.227E-02 2.2851048034 0.2195166836 57.8509 + 413 -154.3163817509 0.226E-02 2.2863732862 0.2196336554 60.7558 + 456 -154.3167667676 0.209E-02 2.2860170151 0.2199024844 62.4692 + 482 -154.3172465634 0.199E-02 2.2863478768 0.2201963550 63.6731 + 487 -154.3175359371 0.199E-02 2.2867512236 0.2203859788 64.8316 + 500 -154.3181318476 0.00 2.2883826234 0.2204457862 64.8687 +========== ================= =========== =============== =============== ================= + n_d = 508 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.052741 s ] [ CPU TIME: 30042.524140 s ] <<<<< .. + +* Number of generators 507 + +.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.053025 s ] [ CPU TIME: 30042.541919 s ] <<<<< .. + +* Number of selectors 507 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1138659205842310 + +Summary at N_det = 508 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.70297249 +# PT2 -0.61515936 0.00000000 +# rPT2 -0.50404480 0.00000000 +# +# E+PT2 -154.31813185 0.00000000 +# E+rPT2 -154.20701729 0.00000000 +# ============ ============================= + + N_det = 508 + N_states = 1 + N_sop = 154 + + * State 1 + < S^2 > = 1.948674187386705E-019 + E = -153.702972489741 + Variance = 2.28838262338818 + PT norm = 0.469516545151627 + PT2 = -0.615159357887626 + rPT2 = -0.504044804659086 + E+PT2 = -154.318131847628 +/- 0.000000000000000E+000 + E+rPT2 = -154.207017294400 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.862530565823 + Vee = 148.944543046594 + Vecp = 0.000000000000000E+000 + T = 153.346668868752 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5164 -154.34971433 + -0.5254 -154.35941562 + -0.5322 -154.36383106 + -0.5365 -154.38422201 + -0.5383 -154.40367822 + -0.5409 -154.41264982 + -0.5487 -154.43233431 + =========== =================== + +* Number of unique alpha determinants 382 +* Number of unique beta determinants 382 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.112639 s ] [ CPU TIME: 30046.129544 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.113444 s ] [ CPU TIME: 30046.184650 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.114059 s ] [ CPU TIME: 30046.226216 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.114339 s ] [ CPU TIME: 30046.245463 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1017 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3218185156583786E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7029767019 0.000004 0.119E-01 + 2 -153.7225287557 0.000010 0.396E-03 + 3 -153.7226909982 0.000001 0.733E-04 + 4 -153.7227122002 0.000001 0.713E-05 + 5 -153.7227155198 0.000000 0.170E-06 + 6 -153.7227157199 0.000000 0.405E-08 + 7 -153.7227157249 0.000000 0.597E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.168983 s ] [ CPU TIME: 30049.972964 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.169289 s ] [ CPU TIME: 30049.994623 s ] <<<<< .. + +* Energy of state 1 -153.7227157249308 +* S^2 of state 1 0.3590274663830660E-10 +* Saved determinants 1017 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.262606 s ] [ CPU TIME: 30055.071675 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.262876 s ] [ CPU TIME: 30055.090858 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7227157249308 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.269214 s ] [ CPU TIME: 30055.526519 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.269527 s ] [ CPU TIME: 30055.548571 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 1017 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6509976681321859E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2216249236 0.106 2.1270507351 0.1577385098 61.8918 + 400 -154.3068876238 0.220E-02 2.2397157520 0.2012452253 63.2126 + 407 -154.3069955097 0.217E-02 2.2393917539 0.2013487827 64.9446 + 420 -154.3071942595 0.222E-02 2.2398852750 0.2014986160 66.0966 + 434 -154.3077382953 0.218E-02 2.2408400813 0.2017942621 68.7375 + 461 -154.3080696681 0.205E-02 2.2409134471 0.2019964582 71.4486 + 489 -154.3085843736 0.197E-02 2.2415363848 0.2022720575 73.0016 + 498 -154.3086670731 0.193E-02 2.2411630328 0.2023623158 76.8927 + 518 -154.3084414961 0.188E-02 2.2413251964 0.2022007000 78.3442 + 523 -154.3084866101 0.186E-02 2.2411297124 0.2022491287 79.6274 + 537 -154.3079569575 0.186E-02 2.2411601106 0.2018761823 80.6966 + 569 -154.3082495948 0.175E-02 2.2400194407 0.2021793198 82.1656 + 578 -154.3077224095 0.176E-02 2.2399506255 0.2018002717 83.2186 + 588 -154.3078148926 0.173E-02 2.2396262539 0.2018932321 86.5176 + 608 -154.3079907322 0.167E-02 2.2390095210 0.2020699793 87.6496 + 616 -154.3080578709 0.165E-02 2.2387740412 0.2021374646 88.6939 + 631 -154.3085168965 0.165E-02 2.2391253343 0.2024461697 92.1116 + 653 -154.3085059660 0.160E-02 2.2385343255 0.2024815829 94.0277 + 684 -154.3086921207 0.153E-02 2.2384792056 0.2025995035 95.2237 + 687 -154.3085707448 0.153E-02 2.2392503591 0.2024616376 96.2358 + 695 -154.3088431228 0.153E-02 2.2400180015 0.2025853784 99.6446 + 722 -154.3090045728 0.147E-02 2.2393022237 0.2027604284 101.9256 + 728 -154.3090700442 0.146E-02 2.2401424512 0.2027189236 102.9906 + 761 -154.3092141409 0.145E-02 2.2415346955 0.2026879136 103.9971 + 768 -154.3092501095 0.144E-02 2.2413464145 0.2027296441 105.5464 + 770 -154.3092602662 0.144E-02 2.2412932486 0.2027414277 106.6705 + 784 -154.3094888985 0.144E-02 2.2415984212 0.2028835217 107.8256 + 790 -154.3095167835 0.143E-02 2.2414410477 0.2029168090 110.2636 + 825 -154.3095496847 0.138E-02 2.2405738143 0.2030108181 111.3896 + 830 -154.3095714361 0.137E-02 2.2404551623 0.2030364538 114.1057 + 852 -154.3094468902 0.134E-02 2.2404788444 0.2029460864 115.4818 + 860 -154.3097292334 0.135E-02 2.2408664058 0.2031233210 116.5250 + 877 -154.3097957444 0.133E-02 2.2404789370 0.2032036305 117.5284 + 882 -154.3098148185 0.132E-02 2.2403678182 0.2032266618 119.5386 + 907 -154.3098191896 0.128E-02 2.2400593719 0.2032502988 121.0442 + 914 -154.3098447788 0.127E-02 2.2399124654 0.2032810563 122.0726 + 926 -154.3097098288 0.127E-02 2.2394210344 0.2032270508 123.1140 + 933 -154.3097357175 0.126E-02 2.2392819087 0.2032573564 124.4174 + 939 -154.3097576005 0.125E-02 2.2391643092 0.2032829729 125.7346 + 968 -154.3098595443 0.122E-02 2.2386164628 0.2034023095 126.9519 + 988 -154.3098594740 0.119E-02 2.2384774129 0.2034074462 127.9720 + 1004 -154.3098239698 0.118E-02 2.2382317599 0.2033994138 129.1369 + 1006 -154.3107542307 0.00 2.2449107434 0.2034376405 129.2105 +========== ================= =========== =============== =============== ================= + n_d = 1017 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.534399 s ] [ CPU TIME: 39126.319892 s ] <<<<< .. + +* Number of generators 1017 + +.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.534708 s ] [ CPU TIME: 39126.338634 s ] <<<<< .. + +* Number of selectors 1017 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1474527902322880 + +Summary at N_det = 1017 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72271572 +# PT2 -0.58803851 0.00000000 +# rPT2 -0.48863230 0.00000000 +# +# E+PT2 -154.31075423 0.00000000 +# E+rPT2 -154.21134803 0.00000000 +# ============ ============================= + + N_det = 1017 + N_states = 1 + N_sop = 285 + + * State 1 + < S^2 > = 3.590274663830660E-011 + E = -153.722715724931 + Variance = 2.24491074336341 + PT norm = 0.451040619561267 + PT2 = -0.588038505814900 + rPT2 = -0.488632303019384 + E+PT2 = -154.310754230746 +/- 0.000000000000000E+000 + E+rPT2 = -154.211348027950 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.846235471202 + Vee = 148.900154194756 + Vecp = 0.000000000000000E+000 + T = 153.355019390777 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5040 -154.34864802 + -0.5164 -154.34909275 + -0.5254 -154.35401617 + -0.5322 -154.35753492 + -0.5365 -154.37008156 + -0.5383 -154.38300086 + -0.5409 -154.39008780 + =========== =================== + +* Number of unique alpha determinants 670 +* Number of unique beta determinants 670 + +.. >>>>> [ RES MEM : 17.760666 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.630649 s ] [ CPU TIME: 39132.555701 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2036 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5883868783712387E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7227417592 0.000020 0.152E-01 + 2 -153.7493274645 0.000005 0.557E-03 + 3 -153.7495405050 0.000001 0.103E-03 + 4 -153.7495833434 0.000001 0.518E-05 + 5 -153.7495876821 0.000000 0.853E-07 + 6 -153.7495877993 0.000000 0.226E-08 + 7 -153.7495878019 0.000000 0.690E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.794408 s ] [ CPU TIME: 39143.664357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.794891 s ] [ CPU TIME: 39143.697690 s ] <<<<< .. + +* Energy of state 1 -153.7495878018736 +* S^2 of state 1 0.4267437125354944E-10 +* Saved determinants 2036 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.939122 s ] [ CPU TIME: 39150.809943 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.939404 s ] [ CPU TIME: 39150.829710 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7495878018736 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.953087 s ] [ CPU TIME: 39151.753854 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.953376 s ] [ CPU TIME: 39151.774044 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 2035 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8934769947081804E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.3010709694 0.467E-03 2.1815804227 0.1820005084 112.7493 + 24 -154.3014018639 0.842E-04 2.1820763150 0.1821184724 115.5020 + 27 -154.3014020647 0.763E-04 2.1819604294 0.1821264391 118.6958 +========== ================= =========== =============== =============== ================= + n_d = 2036 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.554589 s ] [ CPU TIME: 47512.591901 s ] <<<<< .. + +* Number of generators 2035 + +.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.554893 s ] [ CPU TIME: 47512.610823 s ] <<<<< .. + +* Number of selectors 2035 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1926440745494004 + +Summary at N_det = 2036 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74958780 +# PT2 -0.55181931 0.00008142 +# rPT2 -0.46680042 0.00006887 +# +# E+PT2 -154.30140711 0.00008142 +# E+rPT2 -154.21638823 0.00006887 +# ============ ============================= + + N_det = 2036 + N_states = 1 + N_sop = 537 + + * State 1 + < S^2 > = 4.267437125354944E-011 + E = -153.749587801874 + Variance = 2.18191432551686 + PT norm = 0.426768223976740 + PT2 = -0.551819306720526 + rPT2 = -0.466800424070278 + E+PT2 = -154.301407108594 +/- 8.141650202835315E-005 + E+rPT2 = -154.216388225944 +/- 6.887264945298843E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.816466210840 + Vee = 148.835163872392 + Vecp = 0.000000000000000E+000 + T = 153.363368375838 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4886 -154.32415571 + -0.5040 -154.33331622 + -0.5164 -154.33786124 + -0.5254 -154.34272909 + -0.5322 -154.34646996 + -0.5365 -154.35500989 + -0.5383 -154.36395497 + =========== =================== + +* Number of unique alpha determinants 1171 +* Number of unique beta determinants 1171 + +.. >>>>> [ RES MEM : 17.740578 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.646099 s ] [ CPU TIME: 47518.407038 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4073 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1087164878845215E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7496039720 0.000012 0.167E-01 + 2 -153.7819904622 0.000005 0.576E-03 + 3 -153.7822346254 0.000001 0.821E-04 + 4 -153.7822751987 0.000001 0.305E-05 + 5 -153.7822785505 0.000000 0.845E-07 + 6 -153.7822786600 0.000000 0.303E-08 + 7 -153.7822786637 0.000000 0.945E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.739487 GB ] [ VIRT MEM : 24.299088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.750724 s ] [ CPU TIME: 47525.673476 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.738529 GB ] [ VIRT MEM : 24.297260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 765.751216 s ] [ CPU TIME: 47525.709840 s ] <<<<< .. + +* Energy of state 1 -153.7822786636960 +* S^2 of state 1 0.3636044850999654E-10 +* Saved determinants 4073 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.117614 s ] [ CPU TIME: 47545.474779 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.117890 s ] [ CPU TIME: 47545.494585 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7822786636960 + +.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.130813 s ] [ CPU TIME: 47546.394029 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.131095 s ] [ CPU TIME: 47546.414187 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 4069 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1378173292800784 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2925631604 0.377E-03 2.1025051512 0.1597815671 218.7352 + 39 -154.2929011771 0.524E-04 2.1049405332 0.1598212625 223.0241 + 41 -154.2929050602 0.529E-04 2.1048848543 0.1598252946 225.3017 +========== ================= =========== =============== =============== ================= + n_d = 4073 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.380471 s ] [ CPU TIME: 63534.085778 s ] <<<<< .. + +* Number of generators 4069 + +.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.380777 s ] [ CPU TIME: 63534.105984 s ] <<<<< .. + +* Number of selectors 4069 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2465612162659949 + +Summary at N_det = 4073 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78227866 +# PT2 -0.51062640 0.00005288 +# rPT2 -0.44026148 0.00004560 +# +# E+PT2 -154.29290506 0.00005288 +# E+rPT2 -154.22254014 0.00004560 +# ============ ============================= + + N_det = 4073 + N_states = 1 + N_sop = 1007 + + * State 1 + < S^2 > = 3.636044850999654E-011 + E = -153.782278663696 + Variance = 2.10488485433959 + PT norm = 0.399781558664224 + PT2 = -0.510626396551207 + rPT2 = -0.440261476368457 + E+PT2 = -154.292905060247 +/- 5.288367532683811E-005 + E+rPT2 = -154.222540140064 +/- 4.559624244346918E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.826785955841 + Vee = 148.788581758822 + Vecp = 0.000000000000000E+000 + T = 153.387579372586 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4668 -154.32459584 + -0.4886 -154.32441174 + -0.5040 -154.32878458 + -0.5164 -154.33214857 + -0.5254 -154.33580138 + -0.5322 -154.33886015 + -0.5365 -154.34476285 + =========== =================== + +* Number of unique alpha determinants 2042 +* Number of unique beta determinants 2042 + +.. >>>>> [ RES MEM : 17.838955 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.505810 s ] [ CPU TIME: 63542.285001 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8152 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2025602385401726E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7823025827 0.000016 0.186E-01 + 2 -153.8242242121 0.000004 0.713E-03 + 3 -153.8245583030 0.000001 0.914E-04 + 4 -153.8246131946 0.000001 0.306E-05 + 5 -153.8246169323 0.000000 0.905E-07 + 6 -153.8246170643 0.000000 0.328E-08 + 7 -153.8246170689 0.000000 0.161E-09 + 8 -153.8246170691 0.000000 0.643E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.849079 GB ] [ VIRT MEM : 24.400585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.775944 s ] [ CPU TIME: 63561.395860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.847046 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 995.776580 s ] [ CPU TIME: 63561.441879 s ] <<<<< .. + +* Energy of state 1 -153.8246170690770 +* S^2 of state 1 0.5471732595380925E-11 +* Saved determinants 8152 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.190860 s ] [ CPU TIME: 63578.448052 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.191163 s ] [ CPU TIME: 63578.470781 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8246170690770 + +.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.203493 s ] [ CPU TIME: 63579.353905 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 996.203812 s ] [ CPU TIME: 63579.376967 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* Number of tasks 8142 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2348750842362642 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2855013826 0.521E-03 1.9959925788 0.1359047024 430.8259 + 65 -154.2851393647 0.463E-04 1.9936109434 0.1358560811 439.0015 + 68 -154.2851406376 0.442E-04 1.9936044105 0.1358572734 440.3964 + 69 -154.2851440518 0.437E-04 1.9936063926 0.1358583637 448.5296 +========== ================= =========== =============== =============== ================= + n_d = 8152 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.791925 s ] [ CPU TIME: 95718.503235 s ] <<<<< .. + +* Number of generators 8142 + +.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.792228 s ] [ CPU TIME: 95718.525897 s ] <<<<< .. + +* Number of selectors 8142 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3149641195836729 + +Summary at N_det = 8152 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82461707 +# PT2 -0.46052306 0.00004699 +# rPT2 -0.40544177 0.00004137 +# +# E+PT2 -154.28514013 0.00004699 +# E+rPT2 -154.23005884 0.00004137 +# ============ ============================= + + N_det = 8152 + N_states = 1 + N_sop = 1931 + + * State 1 + < S^2 > = 5.471732595380925E-012 + E = -153.824617069077 + Variance = 1.99364667745384 + PT norm = 0.368585127746002 + PT2 = -0.460523058707699 + rPT2 = -0.405441768684470 + E+PT2 = -154.285140127785 +/- 4.699219518330919E-005 + E+rPT2 = -154.230058837761 +/- 4.137164984300970E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.831329851062 + Vee = 148.720085922597 + Vecp = 0.000000000000000E+000 + T = 153.418280698651 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4403 -154.31760679 + -0.4668 -154.32031787 + -0.4886 -154.32147511 + -0.5040 -154.32437313 + -0.5164 -154.32695352 + -0.5254 -154.32972445 + -0.5322 -154.33215923 + =========== =================== + +* Number of unique alpha determinants 3623 +* Number of unique beta determinants 3623 + +.. >>>>> [ RES MEM : 18.048893 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.979998 s ] [ CPU TIME: 95731.869603 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16307 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3828607499599457E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8246298988 0.000008 0.205E-01 + 2 -153.8750019542 0.000003 0.878E-03 + 3 -153.8754166494 0.000001 0.814E-04 + 4 -153.8754822476 0.000000 0.225E-05 + 5 -153.8754854365 0.000000 0.710E-07 + 6 -153.8754855487 0.000000 0.241E-08 + 7 -153.8754855524 0.000000 0.824E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.065750 GB ] [ VIRT MEM : 24.583191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.664783 s ] [ CPU TIME: 95781.047357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.059956 GB ] [ VIRT MEM : 24.572243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.665941 s ] [ CPU TIME: 95781.131293 s ] <<<<< .. + +* Energy of state 1 -153.8754855524147 +* S^2 of state 1 0.8865600302686606E-11 +* Saved determinants 16307 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.296208 s ] [ CPU TIME: 95805.815870 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.296534 s ] [ CPU TIME: 95805.839966 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.8754855524147 + +.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.309324 s ] [ CPU TIME: 95806.744362 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.309636 s ] [ CPU TIME: 95806.767230 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 +* Number of tasks 16661 +* Number of fragmented tasks 369 +* Number of threads for PT2 72 +* Memory (Gb) 0.4289557890594006 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2779869415 0.837E-03 1.8431146986 0.1108206067 442.9356 + 29 -154.2791581364 0.203E-03 1.8494117949 0.1110571515 466.8305 + 32 -154.2791943411 0.196E-03 1.8495971060 0.1110629983 492.8434 + 34 -154.2792208385 0.181E-03 1.8500388838 0.1110573132 516.0208 +========== ================= =========== =============== =============== ================= + n_d = 16307 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.544146 s ] [ CPU TIME: 132831.946777 s ] <<<<< .. + +* Number of generators 16292 + +.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.544525 s ] [ CPU TIME: 132831.974524 s ] <<<<< .. + +* Number of selectors 16292 +* Number of comb teeth 93 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3950340754281383 + +Summary at N_det = 16307 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.87548555 +# PT2 -0.40373529 0.00018100 +# rPT2 -0.36337935 0.00016291 +# +# E+PT2 -154.27922084 0.00018100 +# E+rPT2 -154.23886490 0.00016291 +# ============ ============================= + + N_det = 16307 + N_states = 1 + N_sop = 3773 + + * State 1 + < S^2 > = 8.865600302686606E-012 + E = -153.875485552415 + Variance = 1.85003888381648 + PT norm = 0.333252626690666 + PT2 = -0.403735286104124 + rPT2 = -0.363379351639999 + E+PT2 = -154.279220838519 +/- 1.810042897368837E-004 + E+rPT2 = -154.238864904055 +/- 1.629117486443436E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.844679848856 + Vee = 148.639082514786 + Vecp = 0.000000000000000E+000 + T = 153.461765620918 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4054 -154.31494096 + -0.4403 -154.31602369 + -0.4668 -154.31776502 + -0.4886 -154.31892307 + -0.5040 -154.32095996 + -0.5164 -154.32289919 + -0.5254 -154.32497406 + =========== =================== + +* Number of unique alpha determinants 6500 +* Number of unique beta determinants 6500 + +.. >>>>> [ RES MEM : 18.233124 GB ] [ VIRT MEM : 24.690857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1962.969939 s ] [ CPU TIME: 132862.320467 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 32619 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7304823771119118E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8754912835 0.000003 0.211E-01 + 2 -153.9331002351 0.000003 0.917E-03 + 3 -153.9335830281 0.000001 0.736E-04 + 4 -153.9336527632 0.000000 0.264E-05 + 5 -153.9336562511 0.000000 0.888E-07 + 6 -153.9336564000 0.000000 0.303E-08 + 7 -153.9336564048 0.000000 0.776E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.264645 GB ] [ VIRT MEM : 24.731380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.430665 s ] [ CPU TIME: 133039.045107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.252110 GB ] [ VIRT MEM : 24.708450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1965.432787 s ] [ CPU TIME: 133039.198151 s ] <<<<< .. + +* Energy of state 1 -153.9336564048083 +* S^2 of state 1 0.5187640457090197E-11 +* Saved determinants 32619 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.491054 s ] [ CPU TIME: 133076.075634 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.491415 s ] [ CPU TIME: 133076.102158 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -153.9336564048083 + +.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.514283 s ] [ CPU TIME: 133077.720207 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1966.514632 s ] [ CPU TIME: 133077.745725 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 +* Number of tasks 41832 +* Number of fragmented tasks 8083 +* Number of threads for PT2 72 +* Memory (Gb) 0.8171640208736062 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2771681296 0.536E-03 1.6822650625 0.0870837353 475.2616 + 19 -154.2765507026 0.257E-03 1.6776639940 0.0870108409 492.2415 + 20 -154.2765122789 0.247E-03 1.6774408464 0.0870011396 507.2879 + 21 -154.2765118673 0.235E-03 1.6772849418 0.0870101464 521.3287 +========== ================= =========== =============== =============== ================= + n_d = 32619 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.064811 s ] [ CPU TIME: 170494.992072 s ] <<<<< .. + +* Number of generators 32591 + +.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.065171 s ] [ CPU TIME: 170495.018356 s ] <<<<< .. + +* Number of selectors 32591 +* Number of comb teeth 100 +* pt2_n_tasks_max 4 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4836632120685790 + +Summary at N_det = 32619 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.93365640 +# PT2 -0.34285546 0.00023460 +# rPT2 -0.31541146 0.00021583 +# +# E+PT2 -154.27651187 0.00023460 +# E+rPT2 -154.24906787 0.00021583 +# ============ ============================= + + N_det = 32619 + N_states = 1 + N_sop = 7197 + + * State 1 + < S^2 > = 5.187640457090197E-012 + E = -153.933656404808 + Variance = 1.67728494176487 + PT norm = 0.294974823410153 + PT2 = -0.342855462532418 + rPT2 = -0.315411464790312 + E+PT2 = -154.276511867341 +/- 2.346049373353531E-004 + E+rPT2 = -154.249067869599 +/- 2.158258946362465E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.901737117036 + Vee = 148.578500619139 + Vecp = 0.000000000000000E+000 + T = 153.521233932352 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3634 -154.31615718 + -0.4054 -154.31565211 + -0.4403 -154.31597653 + -0.4668 -154.31693035 + -0.4886 -154.31773358 + -0.5040 -154.31910394 + -0.5164 -154.32048459 + =========== =================== + +* Number of unique alpha determinants 11779 +* Number of unique beta determinants 11779 + +.. >>>>> [ RES MEM : 19.018097 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2489.527097 s ] [ CPU TIME: 170599.757916 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 65240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1404009312391281 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9336570964 0.000000 0.206E-01 + 2 -153.9982667887 0.000002 0.949E-03 + 3 -153.9988135087 0.000000 0.664E-04 + 4 -153.9988892061 0.000000 0.192E-05 + 5 -153.9988925282 0.000000 0.884E-07 + 6 -153.9988926768 0.000000 0.350E-08 + 7 -153.9988926826 0.000000 0.974E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.075180 GB ] [ VIRT MEM : 25.446926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2498.823434 s ] [ CPU TIME: 171267.410760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.051952 GB ] [ VIRT MEM : 25.402973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2498.826967 s ] [ CPU TIME: 171267.665202 s ] <<<<< .. + +* Energy of state 1 -153.9988926826342 +* S^2 of state 1 0.8442025807912718E-11 +* Saved determinants 65240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.430473 s ] [ CPU TIME: 171318.118389 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.430894 s ] [ CPU TIME: 171318.149279 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -153.9988926826342 + +.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.469654 s ] [ CPU TIME: 171320.931686 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.470095 s ] [ CPU TIME: 171320.964027 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 +* Number of tasks 83912 +* Number of fragmented tasks 14378 +* Number of threads for PT2 72 +* Memory (Gb) 1.593471718318760 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2756613083 0.185E-02 1.4559955627 0.0644911751 653.6972 + 17 -154.2764803085 0.401E-03 1.4618706188 0.0645741512 743.7633 + 20 -154.2763790772 0.348E-03 1.4615911543 0.0645443213 794.1248 +========== ================= =========== =============== =============== ================= + n_d = 65240 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3312.660205 s ] [ CPU TIME: 229595.044377 s ] <<<<< .. + +* Number of generators 65179 + +.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3312.660637 s ] [ CPU TIME: 229595.076007 s ] <<<<< .. + +* Number of selectors 65179 +* Number of comb teeth 100 +* pt2_n_tasks_max 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5804841597533037 + +Summary at N_det = 65240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.99889268 +# PT2 -0.27748661 0.00027788 +# rPT2 -0.26066964 0.00026104 +# +# E+PT2 -154.27637929 0.00027788 +# E+rPT2 -154.25956232 0.00026104 +# ============ ============================= + + N_det = 65240 + N_states = 1 + N_sop = 13947 + + * State 1 + < S^2 > = 8.442025807912718E-012 + E = -153.998892682634 + Variance = 1.46226862821497 + PT norm = 0.253997019194162 + PT2 = -0.277486607263261 + rPT2 = -0.260669639516721 + E+PT2 = -154.276379289897 +/- 2.778804627326737E-004 + E+rPT2 = -154.259562322151 +/- 2.610396255288242E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.015022355737 + Vee = 148.544239004208 + Vecp = 0.000000000000000E+000 + T = 153.603544508157 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3154 -154.30953481 + -0.3634 -154.31219791 + -0.4054 -154.31312234 + -0.4403 -154.31385478 + -0.4668 -154.31475127 + -0.4886 -154.31551420 + -0.5040 -154.31658520 + =========== =================== + +* Number of unique beta determinants 21955 +* Number of unique alpha determinants 21955 + +.. >>>>> [ RES MEM : 19.662212 GB ] [ VIRT MEM : 25.797573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3318.614236 s ] [ CPU TIME: 230022.162099 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 130481 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2733617424964905 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9988941368 0.000001 0.186E-01 + 2 -154.0648649575 0.000002 0.891E-03 + 3 -154.0654264445 0.000000 0.560E-04 + 4 -154.0655006333 0.000000 0.151E-05 + 5 -154.0655036459 0.000000 0.834E-07 + 6 -154.0655037923 0.000000 0.467E-08 + 7 -154.0655038002 0.000000 0.146E-09 + 8 -154.0655038005 0.000000 0.584E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.782673 GB ] [ VIRT MEM : 25.985241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3365.075447 s ] [ CPU TIME: 233352.421741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.730236 GB ] [ VIRT MEM : 25.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3365.083404 s ] [ CPU TIME: 233352.994195 s ] <<<<< .. + +* Energy of state 1 -154.0655038005387 +* S^2 of state 1 0.4906749284763833E-12 +* Saved determinants 130481 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.077603 s ] [ CPU TIME: 233427.946692 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.078789 s ] [ CPU TIME: 233428.031265 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* PT2 Energy denominator -154.0655038005387 + +.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.206319 s ] [ CPU TIME: 233437.062847 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3368.206918 s ] [ CPU TIME: 233437.105862 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 +* Number of tasks 193131 +* Number of fragmented tasks 24497 +* Number of threads for PT2 72 +* Memory (Gb) 3.146099499017000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2774085303 0.502E-03 1.2089895253 0.0449515385 658.6218 + 8 -154.2794025896 0.864E-03 1.2205266726 0.0452728137 674.2845 + 9 -154.2794867412 0.764E-03 1.2196356035 0.0453348871 718.7155 + 11 -154.2793837407 0.565E-03 1.2190189501 0.0453159706 835.6585 + 12 -154.2793079220 0.520E-03 1.2177258528 0.0453293589 843.4948 + 13 -154.2792890803 0.478E-03 1.2171220576 0.0453371658 1079.6354 + 19 -154.2794940186 0.444E-03 1.2173661596 0.0454033112 1099.9285 + 20 -154.2795939794 0.433E-03 1.2182210231 0.0454196602 1156.8175 + 22 -154.2798228499 0.460E-03 1.2190764537 0.0454640523 1205.9557 + 24 -154.2798352909 0.421E-03 1.2191515714 0.0454629112 1381.3145 + 27 -154.2799439188 0.415E-03 1.2199363872 0.0454750350 1386.3198 + 28 -154.2799754177 0.401E-03 1.2204297539 0.0454720957 1415.1407 + 29 -154.2800012517 0.388E-03 1.2206877178 0.0454689439 1507.7575 + 31 -154.2801291945 0.391E-03 1.2214944666 0.0454913881 1580.5695 +========== ================= =========== =============== =============== ================= + n_d = 130481 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4949.510824 s ] [ CPU TIME: 346885.447268 s ] <<<<< .. + +* Number of generators 130332 + +.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4949.511415 s ] [ CPU TIME: 346885.490049 s ] <<<<< .. + +* Number of selectors 130332 +* Number of comb teeth 100 +* pt2_n_tasks_max 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6754804900048037 + +Summary at N_det = 130481 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06550380 +# PT2 -0.21462539 0.00039075 +# rPT2 -0.20528662 0.00037375 +# +# E+PT2 -154.28012919 0.00039075 +# E+rPT2 -154.27079042 0.00037375 +# ============ ============================= + + N_det = 130481 + N_states = 1 + N_sop = 27077 + + * State 1 + < S^2 > = 4.906749284763833E-013 + E = -154.065503800539 + Variance = 1.22149446663999 + PT norm = 0.213287102585702 + PT2 = -0.214625394007816 + rPT2 = -0.205286620669181 + E+PT2 = -154.280129194547 +/- 3.907531362237040E-004 + E+rPT2 = -154.270790421208 +/- 3.737506981505038E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.143828502218 + Vee = 148.518262996831 + Vecp = 0.000000000000000E+000 + T = 153.691715544110 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2607 -154.31240929 + -0.3154 -154.31118559 + -0.3634 -154.31203329 + -0.4054 -154.31258147 + -0.4403 -154.31310536 + -0.4668 -154.31375405 + -0.4886 -154.31434023 + =========== =================== + +* Number of unique beta determinants 42070 +* Number of unique alpha determinants 42070 + +.. >>>>> [ RES MEM : 21.687489 GB ] [ VIRT MEM : 27.469807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4973.114735 s ] [ CPU TIME: 348552.486640 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 260963 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5382018201053143 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0655048401 0.000000 0.150E-01 + 2 -154.1264137362 0.000001 0.694E-03 + 3 -154.1269034182 0.000000 0.452E-04 + 4 -154.1269688352 0.000000 0.115E-05 + 5 -154.1269712562 0.000000 0.855E-07 + 6 -154.1269713917 0.000000 0.456E-08 + 7 -154.1269713998 0.000000 0.156E-09 + 8 -154.1269714002 0.000000 0.595E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.789894 GB ] [ VIRT MEM : 27.674026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.223601 s ] [ CPU TIME: 361523.785386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.685120 GB ] [ VIRT MEM : 27.498726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5157.239009 s ] [ CPU TIME: 361524.892834 s ] <<<<< .. + +* Energy of state 1 -154.1269714001847 +* S^2 of state 1 0.1671028167240016E-12 +* Saved determinants 260963 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5162.945497 s ] [ CPU TIME: 361638.400883 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5162.946406 s ] [ CPU TIME: 361638.465865 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* PT2 Energy denominator -154.1269714001847 + +.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5163.276961 s ] [ CPU TIME: 361661.876968 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5163.278661 s ] [ CPU TIME: 361661.998026 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 +* Number of tasks 453208 +* Number of fragmented tasks 38719 +* Number of threads for PT2 72 +* Memory (Gb) 6.251318501010537 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2860681312 0.149E-02 0.9806798471 0.0305895187 734.3751 + 4 -154.2852579262 0.134E-02 0.9746211519 0.0304922202 818.4221 + 5 -154.2839015172 0.137E-02 0.9657912230 0.0302385433 853.5961 + 6 -154.2838116627 0.111E-02 0.9655451834 0.0302375916 1137.9292 + 9 -154.2838466120 0.990E-03 0.9674043861 0.0301953381 1861.7893 + 22 -154.2844321583 0.539E-03 0.9689629015 0.0304008368 2157.9711 + 27 -154.2846899146 0.503E-03 0.9702038682 0.0304490691 2219.2510 + 28 -154.2848042666 0.498E-03 0.9713998984 0.0304584347 2277.7423 + 29 -154.2848614933 0.444E-03 0.9712174212 0.0304889088 2368.7710 + 31 -154.2848730992 0.425E-03 0.9712997227 0.0304898573 2518.4970 + 33 -154.2849704179 0.413E-03 0.9721365580 0.0305004916 3308.3589 + 43 -154.2847077872 0.361E-03 0.9715657558 0.0304366938 3338.8041 + 47 -154.2847646719 0.341E-03 0.9720820406 0.0304425662 3392.2750 + 49 -154.2846731959 0.340E-03 0.9711569519 0.0304325660 3414.5130 + 50 -154.2846844463 0.336E-03 0.9709785772 0.0304437337 3519.3841 + 51 -154.2846866976 0.329E-03 0.9708377977 0.0304478812 3577.7820 + 52 -154.2846867917 0.323E-03 0.9708457089 0.0304443978 3778.4513 + 58 -154.2846890705 0.303E-03 0.9711066997 0.0304374282 3870.8523 + 59 -154.2846958481 0.298E-03 0.9711105334 0.0304365677 3872.5692 + 61 -154.2847603880 0.298E-03 0.9715750453 0.0304454065 3964.1632 + 63 -154.2848536742 0.296E-03 0.9723535892 0.0304596468 4001.9278 + 67 -154.2848374029 0.298E-03 0.9720375570 0.0304600290 4034.6486 +========== ================= =========== =============== =============== ================= + n_d = 260963 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9199.486765 s ] [ CPU TIME: 651237.060493 s ] <<<<< .. + +* Number of generators 260646 + +.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9199.487642 s ] [ CPU TIME: 651237.125105 s ] <<<<< .. + +* Number of selectors 260646 +* Number of comb teeth 100 +* pt2_n_tasks_max 27 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7613591269655338 + +Summary at N_det = 260963 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12697140 +# PT2 -0.15786600 0.00029841 +# rPT2 -0.15319954 0.00028959 +# +# E+PT2 -154.28483740 0.00029841 +# E+rPT2 -154.28017094 0.00028959 +# ============ ============================= + + N_det = 260963 + N_states = 1 + N_sop = 52746 + + * State 1 + < S^2 > = 1.671028167240016E-013 + E = -154.126971400185 + Variance = 0.972037557024833 + PT norm = 0.174528017950774 + PT2 = -0.157866002713515 + rPT2 = -0.153199540266575 + E+PT2 = -154.284837402898 +/- 2.984135679376681E-004 + E+rPT2 = -154.280170940451 +/- 2.895925698474996E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.297563243696 + Vee = 148.516655062834 + Vecp = 0.000000000000000E+000 + T = 153.785590619940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2053 -154.30776111 + -0.2607 -154.30977515 + -0.3154 -154.30997164 + -0.3634 -154.31073173 + -0.4054 -154.31129071 + -0.4403 -154.31179616 + -0.4668 -154.31235490 + =========== =================== + +* Number of unique beta determinants 82714 +* Number of unique alpha determinants 82714 + +.. >>>>> [ RES MEM : 25.959675 GB ] [ VIRT MEM : 30.995277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9288.074342 s ] [ CPU TIME: 657318.474732 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 521928 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.069772582501173 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1269715010 0.000000 0.984E-02 + 2 -154.1722623081 0.000001 0.346E-03 + 3 -154.1725747635 0.000000 0.340E-04 + 4 -154.1726162991 0.000000 0.920E-06 + 5 -154.1726179803 0.000000 0.583E-07 + 6 -154.1726180833 0.000000 0.222E-08 + 7 -154.1726180882 0.000000 0.830E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.437054 GB ] [ VIRT MEM : 31.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9910.212886 s ] [ CPU TIME: 699952.143282 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.017181 GB ] [ VIRT MEM : 31.052925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9910.269695 s ] [ CPU TIME: 699956.109500 s ] <<<<< .. + +* Energy of state 1 -154.1726180882185 +* S^2 of state 1 0.1995579528075916E-11 +* Saved determinants 521928 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.614420 s ] [ CPU TIME: 700151.566291 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.615890 s ] [ CPU TIME: 700151.672260 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* PT2 Energy denominator -154.1726180882185 + +.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.995913 s ] [ CPU TIME: 700178.966028 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9921.997348 s ] [ CPU TIME: 700179.069822 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 +* Number of tasks 940198 +* Number of fragmented tasks 53652 +* Number of threads for PT2 72 +* Memory (Gb) 12.46177897237241 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2891064061 0.643E-03 0.7720984828 0.0205955293 1240.0605 + 4 -154.2895246702 0.629E-03 0.7728196073 0.0206896125 1721.8164 + 6 -154.2891104292 0.745E-03 0.7670736848 0.0206859040 2697.2072 + 14 -154.2882040083 0.776E-03 0.7567810680 0.0206294265 2904.2023 + 19 -154.2882619303 0.719E-03 0.7557098994 0.0206853218 3001.3054 + 20 -154.2883283609 0.685E-03 0.7567891345 0.0206804132 3450.1818 + 24 -154.2880921109 0.652E-03 0.7556220237 0.0206436493 3664.7979 + 26 -154.2880245961 0.605E-03 0.7556113181 0.0206140451 3719.4513 + 27 -154.2879955191 0.583E-03 0.7549385576 0.0206215719 3964.6663 + 29 -154.2881835605 0.569E-03 0.7555780924 0.0206664588 4240.9403 + 30 -154.2881830541 0.550E-03 0.7552365212 0.0206794427 4934.2633 + 40 -154.2886611924 0.437E-03 0.7580742194 0.0207683310 4995.3913 + 41 -154.2886669410 0.427E-03 0.7581785093 0.0207670350 5227.5646 + 42 -154.2887333605 0.422E-03 0.7588639117 0.0207717497 5511.1803 + 43 -154.2887046298 0.413E-03 0.7586734567 0.0207654712 5663.7053 + 48 -154.2885734379 0.399E-03 0.7581238645 0.0207350332 5809.4364 + 49 -154.2886542609 0.399E-03 0.7590249197 0.0207414482 6191.7843 + 50 -154.2887969881 0.416E-03 0.7601334809 0.0207605478 6692.4982 + 58 -154.2889193046 0.382E-03 0.7609388718 0.0207904808 7331.4483 + 62 -154.2889546308 0.359E-03 0.7612258830 0.0207943495 7402.6849 + 71 -154.2890921239 0.318E-03 0.7622856221 0.0208169238 7529.7957 + 73 -154.2891517169 0.313E-03 0.7629761710 0.0208230943 7578.2109 + 76 -154.2891701571 0.306E-03 0.7634481845 0.0208182380 7675.7562 + 77 -154.2891684205 0.302E-03 0.7633346646 0.0208200622 7808.2913 + 78 -154.2891777276 0.298E-03 0.7635790201 0.0208178687 7884.0164 + 80 -154.2891693398 0.291E-03 0.7636421707 0.0208142438 8071.7134 + 84 -154.2891952647 0.259E-03 0.7637717945 0.0208172280 8169.4363 + 85 -154.2891983481 0.256E-03 0.7637748481 0.0208167889 8562.3863 + 92 -154.2891559337 0.241E-03 0.7633663605 0.0208122283 8652.9734 + 95 -154.2891864814 0.235E-03 0.7635648182 0.0208182660 8666.0234 + 96 -154.2892380655 0.238E-03 0.7640137759 0.0208245700 9080.1773 + 97 -154.2892506860 0.236E-03 0.7641358320 0.0208261911 9153.5769 + 100 -154.2892446801 0.235E-03 0.7642482760 0.0208227150 9311.4853 + 103 -154.2891742868 0.228E-03 0.7638493210 0.0208097485 9845.1583 + 104 -154.2891827833 0.226E-03 0.7637840269 0.0208130191 9848.6003 + 106 -154.2892125521 0.224E-03 0.7640208095 0.0208177613 9996.0872 + 113 -154.2892610605 0.220E-03 0.7645988330 0.0208197328 10714.0141 +========== ================= =========== =============== =============== ================= + n_d = 521928 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20639.094105 s ] [ CPU TIME: 1469176.210281 s ] <<<<< .. + +* Number of generators 521226 + +.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20639.095555 s ] [ CPU TIME: 1469176.314954 s ] <<<<< .. + +* Number of selectors 521226 +* Number of comb teeth 100 +* pt2_n_tasks_max 53 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8238368664653425 + +Summary at N_det = 521928 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.17261809 +# PT2 -0.11665483 0.00021737 +# rPT2 -0.11427511 0.00021293 +# +# E+PT2 -154.28927292 0.00021737 +# E+rPT2 -154.28689320 0.00021293 +# ============ ============================= + + N_det = 521928 + N_states = 1 + N_sop = 103340 + + * State 1 + < S^2 > = 1.995579528075916E-012 + E = -154.172618088218 + Variance = 0.764661130597465 + PT norm = 0.144306783936653 + PT2 = -0.116654830819139 + rPT2 = -0.114275114648992 + E+PT2 = -154.289272919038 +/- 2.173652327634651E-004 + E+rPT2 = -154.286893202867 +/- 2.129310609798971E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.417858265988 + Vee = 148.518985462947 + Vecp = 0.000000000000000E+000 + T = 153.857908554085 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1532 -154.30662856 + -0.2053 -154.30719424 + -0.2607 -154.30853972 + -0.3154 -154.30897223 + -0.3634 -154.30965015 + -0.4054 -154.31017900 + -0.4403 -154.31065001 + =========== =================== + +* Number of unique beta determinants 167302 +* Number of unique alpha determinants 167302 + +.. >>>>> [ RES MEM : 22.892254 GB ] [ VIRT MEM : 27.379086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20922.718308 s ] [ CPU TIME: 1488317.412494 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1043859 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.147974919527769 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1726181322 0.000000 0.465E-02 + 2 -154.1947838184 0.000000 0.155E-03 + 3 -154.1950091484 0.000000 0.206E-04 + 4 -154.1950474969 0.000000 0.383E-05 + 5 -154.1950537666 0.000000 0.443E-06 + 6 -154.1950543831 0.000000 0.204E-07 + 7 -154.1950544289 0.000000 0.957E-09 + 8 -154.1950544309 0.000000 0.447E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.906025 GB ] [ VIRT MEM : 28.733257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23194.243166 s ] [ CPU TIME: 1641496.595596 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.019497 GB ] [ VIRT MEM : 27.566254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23194.355461 s ] [ CPU TIME: 1641502.333664 s ] <<<<< .. + +* Energy of state 1 -154.1950544309315 +* S^2 of state 1 0.1141018621605613E-11 +* Saved determinants 1043859 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23216.543008 s ] [ CPU TIME: 1641836.554961 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23216.545603 s ] [ CPU TIME: 1641836.741870 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* PT2 Energy denominator -154.1950544309315 + +.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23217.357081 s ] [ CPU TIME: 1641886.003334 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23217.359650 s ] [ CPU TIME: 1641886.188464 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 +* Number of tasks 1814639 +* Number of fragmented tasks 62734 +* Number of threads for PT2 72 +* Memory (Gb) 24.88261055979878 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2948132215 0.138E-02 0.6910250893 0.0166793214 4072.6637 + 11 -154.2934586144 0.831E-03 0.6723998657 0.0166156922 4847.6060 + 13 -154.2929219715 0.803E-03 0.6680609012 0.0165331773 5918.8549 + 22 -154.2919992196 0.569E-03 0.6585933348 0.0164171506 6150.9281 + 23 -154.2920555232 0.546E-03 0.6590345056 0.0164177705 6309.0911 + 24 -154.2921112892 0.526E-03 0.6589252589 0.0164349907 7344.6967 + 30 -154.2921222227 0.465E-03 0.6591312465 0.0164350372 7405.1871 + 31 -154.2920956124 0.450E-03 0.6590264227 0.0164296340 7476.3741 + 32 -154.2921247808 0.437E-03 0.6591799233 0.0164287531 9400.6700 + 35 -154.2920967038 0.418E-03 0.6589749296 0.0164173638 9786.0805 + 42 -154.2921216768 0.382E-03 0.6579338319 0.0164530761 9900.5459 + 47 -154.2920131992 0.354E-03 0.6584032201 0.0164182585 10087.6970 + 49 -154.2919892397 0.341E-03 0.6580998291 0.0164143740 10768.6311 + 53 -154.2920412157 0.332E-03 0.6582274342 0.0164274762 10971.8200 + 54 -154.2919747929 0.333E-03 0.6576128435 0.0164177340 11866.7700 + 64 -154.2919041024 0.322E-03 0.6567670888 0.0164175686 11935.5318 + 67 -154.2919475955 0.313E-03 0.6572427127 0.0164196470 12240.2560 + 69 -154.2919735374 0.304E-03 0.6573214370 0.0164263384 12581.7080 + 71 -154.2920529627 0.301E-03 0.6577318455 0.0164402876 14543.4129 + 86 -154.2921672064 0.286E-03 0.6588669300 0.0164564811 14981.3106 + 87 -154.2921898159 0.284E-03 0.6590843723 0.0164590621 15304.7224 + 90 -154.2921787375 0.268E-03 0.6587780453 0.0164604618 15329.6995 + 96 -154.2921545888 0.256E-03 0.6581303431 0.0164695480 16272.5382 + 105 -154.2922255709 0.243E-03 0.6593280478 0.0164681660 16434.7100 + 107 -154.2922659777 0.240E-03 0.6598496744 0.0164703258 16900.3430 + 111 -154.2922591874 0.236E-03 0.6595294006 0.0164751643 17295.3070 + 114 -154.2922670193 0.233E-03 0.6597307457 0.0164744862 17363.5161 + 115 -154.2922837722 0.231E-03 0.6597243274 0.0164794195 18923.6789 + 120 -154.2923312663 0.225E-03 0.6600594035 0.0164850483 19121.0971 + 131 -154.2923849017 0.219E-03 0.6600850032 0.0165012186 19267.8081 + 132 -154.2923825916 0.217E-03 0.6601182460 0.0164999261 19269.7910 + 134 -154.2923851329 0.214E-03 0.6603115157 0.0164963779 19749.6554 + 139 -154.2923400619 0.211E-03 0.6598007625 0.0164929055 20443.3506 + 147 -154.2922609605 0.196E-03 0.6593816077 0.0164766405 20921.1430 + 148 -154.2922716570 0.195E-03 0.6594251555 0.0164788188 22150.8861 + 160 -154.2922459060 0.190E-03 0.6594550863 0.0164680100 22487.8781 + 161 -154.2922374097 0.189E-03 0.6594289255 0.0164665946 22494.3279 + 163 -154.2922504618 0.187E-03 0.6595462743 0.0164675498 22653.1296 + 168 -154.2922759447 0.184E-03 0.6597419485 0.0164705084 22800.5730 + 170 -154.2922504510 0.183E-03 0.6595020197 0.0164666991 23298.0942 +========== ================= =========== =============== =============== ================= + n_d = 1043859 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46521.972809 s ] [ CPU TIME: 3313396.842023 s ] <<<<< .. + +* Number of generators 1039567 + +.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46521.975406 s ] [ CPU TIME: 3313397.026510 s ] <<<<< .. + +* Number of selectors 1039567 +* Number of comb teeth 100 +* pt2_n_tasks_max 104 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8534473901660712 + +Summary at N_det = 1043859 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.19505443 +# PT2 -0.09719602 0.00018281 +# rPT2 -0.09562145 0.00017985 +# +# E+PT2 -154.29225045 0.00018281 +# E+rPT2 -154.29067588 0.00017985 +# ============ ============================= + + N_det = 1043859 + N_states = 1 + N_sop = 194929 + + * State 1 + < S^2 > = 1.141018621605613E-012 + E = -154.195054430932 + Variance = 0.659502019687676 + PT norm = 0.128322636842876 + PT2 = -9.719602003219895E-002 + rPT2 = -9.562145037879015E-002 + E+PT2 = -154.292250450964 +/- 1.828145781649085E-004 + E+rPT2 = -154.290675881310 +/- 1.798529930415275E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.471465156707 + Vee = 148.515589389539 + Vecp = 0.000000000000000E+000 + T = 153.892475175499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1143 -154.31006645 + -0.1532 -154.30781551 + -0.2053 -154.30768865 + -0.2607 -154.30850960 + -0.3154 -154.30883368 + -0.3634 -154.30936126 + -0.4054 -154.30979532 + =========== =================== + +* Number of unique beta determinants 316008 +* Number of unique alpha determinants 316008 + +.. >>>>> [ RES MEM : 26.725502 GB ] [ VIRT MEM : 31.459656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47141.136739 s ] [ CPU TIME: 3354781.650350 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2087720 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.210963819175959 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1950544339 0.000000 0.152E-02 + 2 -154.2020751955 0.000000 0.172E-03 + 3 -154.2022742887 0.000000 0.388E-04 + 4 -154.2023588841 0.000000 0.132E-04 + 5 -154.2023795180 0.000000 0.103E-05 + 6 -154.2023810944 0.000000 0.715E-07 + 7 -154.2023812503 0.000000 0.459E-08 + 8 -154.2023812620 0.000000 0.651E-09 + 9 -154.2023812633 0.000000 0.556E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.518806 GB ] [ VIRT MEM : 33.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52652.308509 s ] [ CPU TIME: 3723065.158309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.652412 GB ] [ VIRT MEM : 31.381527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52652.539630 s ] [ CPU TIME: 3723072.073997 s ] <<<<< .. + +* Energy of state 1 -154.2023812632813 +* S^2 of state 1 0.5130018802060412E-12 +* Saved determinants 2087720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52696.144829 s ] [ CPU TIME: 3723687.088314 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52696.149793 s ] [ CPU TIME: 3723687.445383 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 +* PT2 Energy denominator -154.2023812632813 + +.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52697.898822 s ] [ CPU TIME: 3723769.682024 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52697.903713 s ] [ CPU TIME: 3723770.033212 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 +* Number of tasks 3345644 +* Number of fragmented tasks 65845 +* Number of threads for PT2 72 +* Memory (Gb) 49.72394709721208 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2931720254 0.189E-02 0.6214729453 0.0151288954 3264.4759 + 4 -154.2935882176 0.135E-02 0.6264836367 0.0151898085 3573.7939 + 5 -154.2944758471 0.139E-02 0.6362507590 0.0152762463 4750.5369 + 6 -154.2936320058 0.133E-02 0.6288224789 0.0151739411 4982.5089 + 7 -154.2938074459 0.113E-02 0.6303583782 0.0151953934 5106.1526 + 8 -154.2934317115 0.105E-02 0.6259355956 0.0151695348 5183.2426 + 9 -154.2937736420 0.986E-03 0.6278024660 0.0152349665 5552.3170 + 10 -154.2936071234 0.895E-03 0.6260400077 0.0151988189 5709.1289 + 11 -154.2937230173 0.816E-03 0.6277060642 0.0152001582 7075.8188 + 15 -154.2940953998 0.727E-03 0.6318805383 0.0152304650 7122.4638 + 17 -154.2942216131 0.646E-03 0.6334320160 0.0152351239 7368.7719 + 18 -154.2941335427 0.615E-03 0.6332595168 0.0152097896 8099.4689 + 19 -154.2940094527 0.595E-03 0.6325938651 0.0151871872 8487.7799 + 21 -154.2941772119 0.554E-03 0.6338727537 0.0152046809 10091.7171 + 26 -154.2942484592 0.510E-03 0.6326250223 0.0152616875 10578.3329 + 27 -154.2941808689 0.495E-03 0.6320682027 0.0152504919 12853.7728 + 36 -154.2942139688 0.403E-03 0.6329810355 0.0152330042 12877.1640 + 39 -154.2939533834 0.406E-03 0.6306550392 0.0152012770 14025.5007 + 42 -154.2940041349 0.376E-03 0.6310103328 0.0152020843 14458.5959 + 43 -154.2939866758 0.368E-03 0.6310953328 0.0151928763 15532.1429 + 47 -154.2941542029 0.365E-03 0.6325393334 0.0152123289 15676.3449 + 50 -154.2940814429 0.346E-03 0.6324981231 0.0151896256 16989.1720 + 56 -154.2940295151 0.335E-03 0.6325028431 0.0151770157 17114.5080 + 58 -154.2940041325 0.325E-03 0.6320042899 0.0151796103 17396.6079 + 60 -154.2939057709 0.296E-03 0.6317430408 0.0151546969 17691.7689 + 61 -154.2939144719 0.292E-03 0.6315952566 0.0151596906 18005.9769 + 63 -154.2939048163 0.289E-03 0.6315473258 0.0151596009 18184.6699 + 65 -154.2939194685 0.280E-03 0.6318122419 0.0151566913 18275.1789 + 67 -154.2939609174 0.276E-03 0.6318651457 0.0151685116 18438.8939 + 68 -154.2939902849 0.274E-03 0.6320950601 0.0151736718 19134.9398 + 70 -154.2939491968 0.273E-03 0.6317565617 0.0151671607 19148.1753 + 71 -154.2939018964 0.276E-03 0.6318347168 0.0151488214 20659.8469 + 75 -154.2938703600 0.264E-03 0.6315056583 0.0151463804 21056.1818 + 80 -154.2939845932 0.261E-03 0.6318872368 0.0151770491 21200.6879 + 82 -154.2940311661 0.259E-03 0.6321954658 0.0151831573 21994.5012 + 86 -154.2940110243 0.267E-03 0.6318477081 0.0151805062 22292.6219 + 87 -154.2939877262 0.261E-03 0.6315025060 0.0151823890 23880.8324 + 97 -154.2940232771 0.247E-03 0.6317807468 0.0151849568 23940.9091 + 98 -154.2940313513 0.245E-03 0.6317744675 0.0151865048 24174.8120 + 101 -154.2940894763 0.243E-03 0.6319674179 0.0151988989 24324.0479 + 103 -154.2941134356 0.241E-03 0.6322657226 0.0151991252 25535.5388 + 105 -154.2940975911 0.236E-03 0.6321021010 0.0151960366 26724.1000 + 107 -154.2941007610 0.237E-03 0.6321458328 0.0151919612 27015.8262 + 120 -154.2941954940 0.216E-03 0.6328638355 0.0152068677 27221.4360 + 122 -154.2942034816 0.212E-03 0.6330356080 0.0152067343 27634.3317 + 123 -154.2941921997 0.211E-03 0.6329505785 0.0152034892 27746.8509 + 124 -154.2942009910 0.198E-03 0.6329309755 0.0152071343 27996.8234 + 125 -154.2941953507 0.197E-03 0.6329171851 0.0152058581 28752.8219 + 131 -154.2941008384 0.193E-03 0.6318812280 0.0151968058 28982.1429 + 132 -154.2941295407 0.194E-03 0.6322196829 0.0151994859 30472.4992 + 142 -154.2941157154 0.187E-03 0.6324094394 0.0151894664 30806.7289 + 143 -154.2942030761 0.179E-03 0.6329667366 0.0152041622 31118.6994 + 144 -154.2942150854 0.178E-03 0.6331399014 0.0152043468 31131.2289 + 147 -154.2942012420 0.175E-03 0.6328000493 0.0152071995 31350.9653 + 149 -154.2942135181 0.173E-03 0.6329226051 0.0152111797 31423.2685 +========== ================= =========== =============== =============== ================= + n_d = 2087720 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84470.773136 s ] [ CPU TIME: 6001854.019805 s ] <<<<< .. + +* Number of generators 2063708 + +.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84470.778030 s ] [ CPU TIME: 6001854.371770 s ] <<<<< .. + +* Number of selectors 2063708 +* Number of comb teeth 100 +* pt2_n_tasks_max 207 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8618418532228163 + +Summary at N_det = 2087720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20238126 +# PT2 -0.09181624 0.00017235 +# rPT2 -0.09044081 0.00016976 +# +# E+PT2 -154.29419751 0.00017235 +# E+rPT2 -154.29282208 0.00016976 +# ============ ============================= + + N_det = 2087720 + N_states = 1 + N_sop = 315368 + + * State 1 + < S^2 > = 5.130018802060412E-013 + E = -154.202381263281 + Variance = 0.632911894729659 + PT norm = 0.123320997886593 + PT2 = -9.181624423249318E-002 + rPT2 = -9.044081413415936E-002 + E+PT2 = -154.294197507514 +/- 1.723451183523893E-004 + E+rPT2 = -154.292822077415 +/- 1.697633457579610E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.488012181150 + Vee = 148.511484097840 + Vecp = 0.000000000000000E+000 + T = 153.905800659291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0956 -154.33028924 + -0.1143 -154.31380707 + -0.1532 -154.30962971 + -0.2053 -154.30879805 + -0.2607 -154.30918882 + -0.3154 -154.30933084 + -0.3634 -154.30970115 + =========== =================== + +* Number of unique beta determinants 551855 +* Number of unique alpha determinants 551855 + +.. >>>>> [ RES MEM : 35.141953 GB ] [ VIRT MEM : 40.675026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85881.463040 s ] [ CPU TIME: 6096138.160073 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 4175454 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.056006848812103 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2023812657 0.000000 0.828E-03 + 2 -154.2060215260 0.000000 0.110E-03 + 3 -154.2061385200 0.000000 0.283E-04 + 4 -154.2061964274 0.000000 0.808E-05 + 5 -154.2062142538 0.000000 0.640E-06 + 6 -154.2062155949 0.000000 0.677E-07 + 7 -154.2062157345 0.000000 0.544E-08 + 8 -154.2062157479 0.000000 0.623E-09 + 9 -154.2062157494 0.000000 0.708E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 39.001427 GB ] [ VIRT MEM : 45.464046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98588.721588 s ] [ CPU TIME: 6944890.318400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.268440 GB ] [ VIRT MEM : 40.797043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98589.224904 s ] [ CPU TIME: 6944897.402529 s ] <<<<< .. + +* Energy of state 1 -154.2062157493872 +* S^2 of state 1 0.9389916444555101E-12 +* Saved determinants 4175454 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98676.426616 s ] [ CPU TIME: 6946059.654509 s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98676.435848 s ] [ CPU TIME: 6946060.316924 s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2062157493872 + +.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98680.251913 s ] [ CPU TIME: 6946212.213747 s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98680.260608 s ] [ CPU TIME: 6946212.222366 s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6104516 +* Number of fragmented tasks 67460 +* Number of threads for PT2 72 +* Memory (Gb) 99.40567261267454 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2962852578 0.298E-02 0.6295934581 0.0146881067 4821.0296 + 4 -154.2968847911 0.210E-02 0.6361755044 0.0147217586 5475.3173 + 5 -154.2955856707 0.211E-02 0.6265354751 0.0145177988 5861.8246 + 6 -154.2956221007 0.165E-02 0.6265618001 0.0145453023 6781.9825 + 7 -154.2963351935 0.157E-02 0.6308942345 0.0146742189 6948.2276 + 8 -154.2961042933 0.137E-02 0.6274512638 0.0146645303 7957.8904 + 9 -154.2957729466 0.125E-02 0.6230688953 0.0146486415 8123.0635 + 10 -154.2956667615 0.112E-02 0.6222674798 0.0146367017 8439.7655 + 11 -154.2952183641 0.109E-02 0.6186044106 0.0145750666 8799.8365 + 12 -154.2951473113 0.995E-03 0.6175363554 0.0145773970 9196.7416 + 13 -154.2954074655 0.951E-03 0.6188298177 0.0146327853 10321.7556 + 14 -154.2956028888 0.902E-03 0.6215891615 0.0146380238 11068.6396 + 17 -154.2950487786 0.754E-03 0.6180811840 0.0145415907 11325.0615 + 18 -154.2951284014 0.715E-03 0.6199914987 0.0145276667 14356.6484 + 23 -154.2948975878 0.578E-03 0.6189439113 0.0144810989 14364.6516 + 25 -154.2948996408 0.539E-03 0.6188879036 0.0144739889 14741.0172 + 26 -154.2950705215 0.546E-03 0.6200132052 0.0144959859 14904.0448 + 27 -154.2950877889 0.525E-03 0.6200470059 0.0144956403 15627.1657 + 28 -154.2952792713 0.541E-03 0.6211215694 0.0145331774 16009.1265 + 29 -154.2953231092 0.524E-03 0.6210355410 0.0145501034 16938.9343 + 30 -154.2952143597 0.518E-03 0.6200196824 0.0145365933 17679.1915 + 31 -154.2953530430 0.520E-03 0.6212127633 0.0145543867 17741.4271 + 33 -154.2957735393 0.595E-03 0.6245892329 0.0146334555 17946.3998 + 34 -154.2958192156 0.579E-03 0.6252658797 0.0146295631 18927.4524 + 35 -154.2959088487 0.570E-03 0.6258325911 0.0146443682 18933.4135 + 36 -154.2959322084 0.554E-03 0.6262844983 0.0146435342 20590.4988 + 40 -154.2961397375 0.483E-03 0.6275974640 0.0146835219 20749.7599 + 41 -154.2961816912 0.472E-03 0.6278602150 0.0146894986 21549.1134 + 42 -154.2961906470 0.461E-03 0.6281126801 0.0146836694 21702.7095 + 43 -154.2962771318 0.459E-03 0.6283977146 0.0147023666 21752.5655 + 44 -154.2962285876 0.451E-03 0.6282153946 0.0146936438 21908.6786 + 45 -154.2962663371 0.442E-03 0.6285004146 0.0146977470 22198.4906 + 47 -154.2960687596 0.450E-03 0.6269753151 0.0146680147 23088.6624 + 48 -154.2959803846 0.449E-03 0.6261123800 0.0146576883 23105.4678 + 49 -154.2959753864 0.440E-03 0.6262668459 0.0146522866 24695.1035 + 51 -154.2959802262 0.423E-03 0.6260111480 0.0146623009 25039.7655 + 53 -154.2959207950 0.409E-03 0.6254663992 0.0146544838 25367.1895 + 55 -154.2959361308 0.413E-03 0.6254768174 0.0146572910 25801.6293 + 57 -154.2959123967 0.399E-03 0.6251961892 0.0146528002 25855.6691 + 58 -154.2959513464 0.393E-03 0.6255919828 0.0146550020 26109.2849 + 59 -154.2959829349 0.388E-03 0.6258051676 0.0146595712 26226.6224 + 60 -154.2959778206 0.381E-03 0.6260678387 0.0146580697 26410.0791 + 61 -154.2959370778 0.377E-03 0.6256079354 0.0146557083 26867.2993 + 62 -154.2959108547 0.372E-03 0.6251132769 0.0146582813 27607.1564 + 63 -154.2959272429 0.366E-03 0.6251911588 0.0146603249 27643.8115 + 67 -154.2959871794 0.348E-03 0.6260156242 0.0146604754 28218.3637 + 68 -154.2959274606 0.349E-03 0.6255253225 0.0146513591 28421.9226 + 69 -154.2958896085 0.345E-03 0.6251747342 0.0146457979 28830.6125 + 71 -154.2959261099 0.337E-03 0.6252794201 0.0146554071 29848.2306 + 74 -154.2959111415 0.326E-03 0.6247351839 0.0146594878 30231.5416 + 77 -154.2958667366 0.318E-03 0.6247424258 0.0146501990 30601.6876 + 78 -154.2959093331 0.317E-03 0.6250669088 0.0146548272 32183.2194 + 80 -154.2959419305 0.312E-03 0.6251323223 0.0146639303 33154.7946 + 86 -154.2959886886 0.306E-03 0.6260128570 0.0146634603 33284.7386 + 87 -154.2959693424 0.303E-03 0.6258268131 0.0146596049 33473.1786 + 89 -154.2959222615 0.299E-03 0.6253255809 0.0146556289 34050.1976 + 90 -154.2959068696 0.296E-03 0.6251501011 0.0146540445 34320.0966 + 92 -154.2958872982 0.290E-03 0.6250342881 0.0146506515 34540.1447 + 93 -154.2958369408 0.291E-03 0.6246785049 0.0146420605 34742.3559 + 95 -154.2958246959 0.286E-03 0.6247016617 0.0146392616 35144.6697 + 96 -154.2958587517 0.285E-03 0.6248793486 0.0146446206 35597.7455 + 97 -154.2958769859 0.282E-03 0.6249504348 0.0146485969 35898.0115 + 100 -154.2958784037 0.277E-03 0.6250588285 0.0146494386 36645.1050 + 101 -154.2958267696 0.279E-03 0.6244350341 0.0146461699 36844.8465 + 103 -154.2958145695 0.275E-03 0.6242527330 0.0146456522 38292.3736 + 107 -154.2957507500 0.269E-03 0.6238681893 0.0146354999 38911.2768 + 111 -154.2957474923 0.262E-03 0.6237142660 0.0146365929 39119.1215 + 113 -154.2957496137 0.261E-03 0.6234294572 0.0146430715 42158.3384 + 126 -154.2957596110 0.250E-03 0.6233496333 0.0146472849 42251.5689 + 128 -154.2957168032 0.248E-03 0.6230287369 0.0146413072 44319.8245 + 138 -154.2956212611 0.242E-03 0.6217940113 0.0146354644 44756.7344 + 141 -154.2956105582 0.237E-03 0.6217883668 0.0146324281 44811.3445 + 142 -154.2956212770 0.236E-03 0.6218776446 0.0146342807 45093.6104 + 143 -154.2956154097 0.234E-03 0.6218056240 0.0146339381 46402.2014 + 144 -154.2956179630 0.232E-03 0.6219044599 0.0146327247 47074.1833 + 149 -154.2956192847 0.226E-03 0.6218058911 0.0146337610 47142.0685 + 151 -154.2956098844 0.224E-03 0.6216345325 0.0146335408 47289.3046 + 152 -154.2956148094 0.222E-03 0.6217042558 0.0146334972 49075.6655 + 154 -154.2955864320 0.221E-03 0.6214557155 0.0146301000 49102.8159 + 156 -154.2955560964 0.220E-03 0.6211572167 0.0146268505 49987.3455 + 157 -154.2955813041 0.220E-03 0.6213973015 0.0146290706 50170.2475 + 159 -154.2955729599 0.217E-03 0.6213938016 0.0146258740 50900.7028 + 166 -154.2955545923 0.210E-03 0.6212071544 0.0146238293 51125.8677 + 169 -154.2954910129 0.211E-03 0.6213461727 0.0145972600 51866.9554 + 172 -154.2954779991 0.209E-03 0.6211774943 0.0145959655 55424.0634 + 190 -154.2954572017 0.193E-03 0.6212757847 0.0145893279 55864.5836 + 192 -154.2954480631 0.191E-03 0.6212598197 0.0145870768 57349.7246 + 203 -154.2954510596 0.185E-03 0.6214600873 0.0145842553 57464.6055 + 206 -154.2954229094 0.184E-03 0.6212562572 0.0145797857 58339.5228 + 207 -154.2954410183 0.184E-03 0.6213803230 0.0145822295 59532.8814 + 212 -154.2954291413 0.180E-03 0.6212119332 0.0145815234 60802.2855 + 221 -154.2954189720 0.177E-03 0.6212597958 0.0145769437 62671.4465 + 222 -154.2954342926 0.177E-03 0.6213593329 0.0145788896 62690.5883 + 228 -154.2954400083 0.168E-03 0.6212245322 0.0145827737 63094.1301 + 239 -154.2954221419 0.162E-03 0.6211684289 0.0145780526 63305.8470 +========== ================= =========== =============== =============== ================= + n_d = 4175454 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162008.859968 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 4105851 + +.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162008.868769 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 4105851 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8659461936242183 + +Summary at N_det = 4175454 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20621575 +# PT2 -0.08921359 0.00016149 +# rPT2 -0.08793171 0.00015917 +# +# E+PT2 -154.29542934 0.00016149 +# E+rPT2 -154.29414746 0.00015917 +# ============ ============================= + + N_det = 4175454 + N_states = 1 + N_sop = 488858 + + * State 1 + < S^2 > = 9.389916444555101E-013 + E = -154.206215749387 + Variance = 0.621291519846148 + PT norm = 0.120739994414187 + PT2 = -8.921359296475527E-002 + rPT2 = -8.793171161275169E-002 + E+PT2 = -154.295429342352 +/- 1.614876930473482E-004 + E+rPT2 = -154.294147461000 +/- 1.591673284547322E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.496499653354 + Vee = 148.507900330783 + Vecp = 0.000000000000000E+000 + T = 153.914037412446 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0904 -154.34059564 + -0.0956 -154.33327115 + -0.1143 -154.31645891 + -0.1532 -154.31111952 + -0.2053 -154.30980827 + -0.2607 -154.30990899 + -0.3154 -154.30991183 + =========== =================== + +* Number of unique beta determinants 953231 +* Number of unique alpha determinants 953231 + +.. >>>>> [ RES MEM : 52.322498 GB ] [ VIRT MEM : 58.888554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165966.324512 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 8350914 +* Number of threads for diagonalization 72 +* Memory(Gb) 15.42518746852875 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2062157494 0.000000 0.734E-03 + 2 -154.2094693837 0.000000 0.689E-04 + 3 -154.2095405591 0.000000 0.156E-04 + 4 -154.2095682755 0.000000 0.357E-05 + 5 -154.2095782663 0.000000 0.423E-06 + 6 -154.2095793549 0.000000 0.669E-07 + 7 -154.2095794892 0.000000 0.680E-08 + 8 -154.2095795053 0.000000 0.648E-09 + 9 -154.2095795068 0.000000 0.597E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 59.739868 GB ] [ VIRT MEM : 68.169750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201488.509376 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 52.024822 GB ] [ VIRT MEM : 58.587215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201489.436804 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2095795068273 +* S^2 of state 1 0.2970295773005979E-11 +* Saved determinants 8350914 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201662.067536 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201662.086317 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2095795068273 + +.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201670.546455 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201670.564240 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 10156031 +* Number of fragmented tasks 68076 +* Number of threads for PT2 41 +* Memory (Gb) 113.8654012866691 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2953901983 0.244E-02 0.6131910354 0.0136469625 7140.2536 + 4 -154.2974272087 0.277E-02 0.6257797696 0.0139965466 10075.2173 + 6 -154.2966086709 0.179E-02 0.6181510690 0.0138996095 11050.9814 + 7 -154.2970448908 0.157E-02 0.6189006214 0.0140242233 12212.5184 + 8 -154.2971319829 0.135E-02 0.6201897530 0.0140334177 12814.1991 + 9 -154.2974167403 0.122E-02 0.6227973718 0.0140633380 16264.0364 + 13 -154.2973123522 0.833E-03 0.6226061826 0.0140347947 16501.0307 + 14 -154.2973008298 0.770E-03 0.6231102854 0.0140310023 17300.9819 + 15 -154.2971077698 0.742E-03 0.6214548708 0.0140006865 18490.1011 + 17 -154.2970946577 0.648E-03 0.6215328341 0.0140033426 19019.0889 + 18 -154.2971784995 0.617E-03 0.6232535550 0.0139981213 22167.8441 + 20 -154.2970662884 0.575E-03 0.6216402338 0.0140085449 22264.7967 + 22 -154.2970414231 0.526E-03 0.6223187281 0.0139906329 22857.7855 + 23 -154.2971212063 0.509E-03 0.6226036670 0.0140072831 23246.7725 + 24 -154.2969892687 0.505E-03 0.6211541930 0.0139935734 24138.9757 + 25 -154.2969665013 0.485E-03 0.6207356525 0.0139941036 24931.1690 + 26 -154.2968419747 0.482E-03 0.6196296817 0.0139744771 25059.5621 + 27 -154.2969293916 0.472E-03 0.6201837734 0.0139873999 26177.0729 + 28 -154.2968133425 0.470E-03 0.6189755163 0.0139747855 27159.7975 + 29 -154.2967554296 0.457E-03 0.6179917545 0.0139794965 27818.6408 + 30 -154.2966635869 0.451E-03 0.6172908315 0.0139657142 28172.5245 + 31 -154.2967027592 0.438E-03 0.6178254246 0.0139663963 28978.9989 + 32 -154.2967248572 0.424E-03 0.6183298051 0.0139622912 30017.0979 + 33 -154.2969476282 0.428E-03 0.6195705198 0.0140013882 30108.3369 + 34 -154.2969154848 0.416E-03 0.6190895009 0.0140040947 31417.1889 + 35 -154.2969943831 0.412E-03 0.6198927127 0.0140126354 31660.1975 + 36 -154.2970708944 0.407E-03 0.6202655401 0.0140251117 32527.2215 + 37 -154.2971481575 0.404E-03 0.6208768436 0.0140402237 33183.3231 + 38 -154.2971419664 0.393E-03 0.6209653990 0.0140364670 33256.9063 + 39 -154.2971185586 0.383E-03 0.6205112313 0.0140385686 34480.3628 + 40 -154.2971649400 0.376E-03 0.6205773177 0.0140510688 34747.3677 + 41 -154.2971870970 0.350E-03 0.6205988912 0.0140558822 35331.2048 + 42 -154.2971175136 0.349E-03 0.6196309848 0.0140521413 35922.1037 + 43 -154.2971541008 0.343E-03 0.6198514940 0.0140583861 37486.6282 + 45 -154.2970566861 0.350E-03 0.6189939624 0.0140475921 37782.6227 + 46 -154.2970236996 0.344E-03 0.6185579039 0.0140437993 38068.7983 + 47 -154.2970457289 0.338E-03 0.6185496750 0.0140474620 38967.4314 + 48 -154.2970893227 0.333E-03 0.6190585323 0.0140496794 39479.1978 + 49 -154.2970892167 0.320E-03 0.6190210579 0.0140535097 40407.4009 + 50 -154.2970735880 0.313E-03 0.6188156563 0.0140528835 40753.6500 + 52 -154.2971453363 0.305E-03 0.6194041808 0.0140605639 41819.5388 + 54 -154.2969951832 0.315E-03 0.6182999755 0.0140392805 42384.9810 + 55 -154.2969932651 0.309E-03 0.6185469515 0.0140338016 42702.7931 + 56 -154.2969221769 0.311E-03 0.6181549683 0.0140212224 43169.6369 + 57 -154.2968598362 0.312E-03 0.6175235524 0.0140140941 43494.8032 + 58 -154.2969155124 0.312E-03 0.6179597475 0.0140210514 44041.1735 + 60 -154.2969801194 0.311E-03 0.6182021279 0.0140322654 44545.3982 + 61 -154.2969764883 0.306E-03 0.6179963130 0.0140376561 45350.5178 + 62 -154.2970884125 0.321E-03 0.6189114169 0.0140534922 45554.2295 + 63 -154.2971371217 0.320E-03 0.6191238578 0.0140636512 46606.5972 + 66 -154.2971077144 0.310E-03 0.6186616608 0.0140627252 46895.4242 + 67 -154.2970717481 0.308E-03 0.6184137743 0.0140559519 47636.3794 + 69 -154.2970230611 0.301E-03 0.6178800700 0.0140503169 48454.7585 + 71 -154.2969948174 0.299E-03 0.6174467439 0.0140544260 49944.8466 + 74 -154.2971085210 0.304E-03 0.6182215426 0.0140731121 50696.8701 + 75 -154.2970687523 0.303E-03 0.6179052273 0.0140680235 50962.6327 + 76 -154.2971000153 0.300E-03 0.6179933528 0.0140752649 51804.9481 + 77 -154.2970895139 0.297E-03 0.6178954809 0.0140738648 51977.7873 + 78 -154.2970886144 0.293E-03 0.6177009364 0.0140767376 53059.6864 + 80 -154.2970768057 0.297E-03 0.6178184519 0.0140720762 53562.0435 + 81 -154.2971272828 0.298E-03 0.6180419043 0.0140822762 55004.4291 + 83 -154.2971361240 0.297E-03 0.6181741765 0.0140813369 55304.1288 + 85 -154.2971890688 0.293E-03 0.6185474376 0.0140897619 55903.7165 + 86 -154.2971941102 0.289E-03 0.6184344539 0.0140918663 56353.8757 + 87 -154.2972498093 0.294E-03 0.6187311366 0.0141046408 57020.6131 + 89 -154.2972827207 0.289E-03 0.6188597583 0.0141121634 57508.3748 + 91 -154.2972218071 0.286E-03 0.6184381916 0.0141035043 58332.0160 + 92 -154.2972485158 0.284E-03 0.6184844069 0.0141092953 58595.3594 + 93 -154.2972348784 0.282E-03 0.6182730522 0.0141086420 59434.8004 + 96 -154.2971880414 0.277E-03 0.6178504720 0.0141024444 61316.7351 + 98 -154.2971986514 0.274E-03 0.6179905953 0.0141026727 61417.9170 + 100 -154.2971734694 0.271E-03 0.6176393471 0.0141014039 62339.1910 + 103 -154.2971517365 0.263E-03 0.6171514071 0.0141051804 62583.6370 + 104 -154.2971361373 0.269E-03 0.6170479924 0.0141003605 63383.4976 + 106 -154.2971035550 0.265E-03 0.6170291973 0.0140917747 63474.5132 + 107 -154.2971277895 0.264E-03 0.6172737276 0.0140953233 63823.6532 + 109 -154.2971703229 0.261E-03 0.6175612100 0.0141021852 64434.6745 + 110 -154.2971111561 0.265E-03 0.6171754103 0.0140932527 64784.8363 + 111 -154.2971050249 0.263E-03 0.6170828626 0.0140927628 65119.7915 + 112 -154.2971247295 0.261E-03 0.6171237341 0.0140971632 65433.5085 + 113 -154.2971657597 0.262E-03 0.6174453842 0.0141026700 66477.9765 + 115 -154.2972157870 0.268E-03 0.6180714181 0.0141081132 68760.6449 + 122 -154.2971034515 0.252E-03 0.6168889885 0.0140974580 69875.8009 + 124 -154.2970894585 0.248E-03 0.6167405411 0.0140957331 70153.7776 + 125 -154.2970853630 0.246E-03 0.6166759920 0.0140954340 70681.5019 + 126 -154.2971002575 0.245E-03 0.6167632316 0.0140973639 71167.4791 + 127 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0.6170460205 0.0141074935 80398.9012 + 153 -154.2971425032 0.225E-03 0.6168663323 0.0141040399 80741.2538 + 154 -154.2971307559 0.224E-03 0.6166737763 0.0141042011 81300.0793 + 155 -154.2970952043 0.219E-03 0.6164419275 0.0140995083 81720.0676 + 156 -154.2970996000 0.217E-03 0.6165615721 0.0140990801 82341.0147 + 157 -154.2971052239 0.216E-03 0.6166220742 0.0140992814 82431.3783 + 158 -154.2970875777 0.215E-03 0.6164586552 0.0140972834 82579.2459 + 159 -154.2970753164 0.214E-03 0.6163748279 0.0140948101 83292.2593 + 160 -154.2970590584 0.213E-03 0.6162195448 0.0140931850 83473.7205 + 161 -154.2970998524 0.216E-03 0.6165564182 0.0140987981 83717.4282 + 162 -154.2970698119 0.217E-03 0.6163109347 0.0140948150 83898.6934 + 163 -154.2970635972 0.216E-03 0.6161939620 0.0140954236 84772.9953 + 164 -154.2970498102 0.215E-03 0.6161254022 0.0140924403 84872.7598 + 165 -154.2970570620 0.214E-03 0.6161311959 0.0140936600 84912.7339 + 166 -154.2970639414 0.212E-03 0.6161176648 0.0140957431 85029.4344 + 167 -154.2970637494 0.211E-03 0.6160556609 0.0140966494 85334.1830 + 168 -154.2970550628 0.210E-03 0.6160089177 0.0140956869 86317.0660 + 169 -154.2970371887 0.209E-03 0.6157386898 0.0140956188 86458.3840 + 170 -154.2970530994 0.209E-03 0.6158643247 0.0140979853 87208.2593 + 172 -154.2970130942 0.202E-03 0.6154250715 0.0140951548 87855.4807 + 173 -154.2970055447 0.201E-03 0.6154124417 0.0140939348 88176.0470 + 174 -154.2970126607 0.200E-03 0.6154791233 0.0140944686 88888.7504 + 175 -154.2970074679 0.199E-03 0.6153718796 0.0140943681 89158.6312 + 176 -154.2969946965 0.198E-03 0.6152506014 0.0140931490 89348.0236 + 177 -154.2970038386 0.197E-03 0.6153455792 0.0140939512 89633.0704 + 178 -154.2970187916 0.197E-03 0.6155744335 0.0140943202 89713.3195 + 179 -154.2970128668 0.196E-03 0.6155046571 0.0140939874 89787.8361 + 180 -154.2969995711 0.195E-03 0.6154405878 0.0140916848 90178.9409 + 181 -154.2970115268 0.195E-03 0.6155327543 0.0140938523 90488.3531 + 182 -154.2970016343 0.194E-03 0.6154580063 0.0140926096 92244.4223 + 188 -154.2970007418 0.190E-03 0.6153618665 0.0140930973 92833.3005 + 189 -154.2969878942 0.189E-03 0.6152966622 0.0140915834 92890.6906 + 190 -154.2969791416 0.188E-03 0.6151829924 0.0140914389 93289.4395 + 191 -154.2969797964 0.186E-03 0.6152904374 0.0140882535 93887.0659 + 192 -154.2969825080 0.186E-03 0.6152847234 0.0140893181 94453.9367 + 194 -154.2969685510 0.185E-03 0.6151032092 0.0140887201 94585.4943 + 195 -154.2969623740 0.184E-03 0.6150789116 0.0140875200 94739.0651 + 196 -154.2969683482 0.184E-03 0.6151464686 0.0140877787 95067.9991 + 197 -154.2969536781 0.183E-03 0.6150046677 0.0140863524 95399.4481 + 198 -154.2969476681 0.182E-03 0.6149368518 0.0140856897 95903.0156 + 200 -154.2969511679 0.182E-03 0.6149326906 0.0140873239 95987.6287 + 201 -154.2969569476 0.181E-03 0.6149927290 0.0140876385 96932.6603 + 202 -154.2969811236 0.182E-03 0.6151293800 0.0140917338 97036.7838 + 203 -154.2969679590 0.182E-03 0.6150151838 0.0140906778 97202.2877 + 205 -154.2969649028 0.180E-03 0.6150124841 0.0140899541 97352.8249 + 206 -154.2969887277 0.181E-03 0.6152196168 0.0140929297 97512.9435 + 207 -154.2969695389 0.181E-03 0.6150560495 0.0140904821 98877.4859 + 211 -154.2969899175 0.181E-03 0.6152384753 0.0140925580 99121.1615 + 214 -154.2970148041 0.181E-03 0.6155627853 0.0140940651 99654.3101 + 215 -154.2969936939 0.181E-03 0.6154200545 0.0140908952 ********** + 216 -154.2969961370 0.181E-03 0.6154415364 0.0140909010 ********** + 217 -154.2970136748 0.181E-03 0.6155594328 0.0140937461 ********** + 218 -154.2970054178 0.180E-03 0.6154469885 0.0140933431 ********** + 221 -154.2970160469 0.178E-03 0.6155202745 0.0140945159 ********** + 222 -154.2970240950 0.178E-03 0.6156347618 0.0140949791 ********** + 223 -154.2970452910 0.178E-03 0.6157464195 0.0140987671 ********** + 224 -154.2970382754 0.178E-03 0.6156797044 0.0140977955 ********** + 226 -154.2970630640 0.178E-03 0.6158917045 0.0141007001 ********** + 231 -154.2970508868 0.175E-03 0.6157575822 0.0140991420 ********** + 232 -154.2970478866 0.175E-03 0.6157356747 0.0140988251 ********** + 233 -154.2970309384 0.175E-03 0.6156025873 0.0140965861 ********** + 239 -154.2970126328 0.172E-03 0.6154229319 0.0140942493 ********** +========== ================= =========== =============== =============== ================= + n_d = 8350914 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308523.599354 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 8193363 + +.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308523.616508 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 8193363 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8689015398579136 + +Summary at N_det = 8350914 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.20957951 +# PT2 -0.08742310 0.00017130 +# rPT2 -0.08620821 0.00016892 +# +# E+PT2 -154.29700261 0.00017130 +# E+rPT2 -154.29578771 0.00016892 +# ============ ============================= + + N_det = 8350914 + N_states = 1 + N_sop = 753865 + + * State 1 + < S^2 > = 2.970295773005979E-012 + E = -154.209579506827 + Variance = 0.615359663608251 + PT norm = 0.118712259840430 + PT2 = -8.742310405110723E-002 + rPT2 = -8.620820622913770E-002 + E+PT2 = -154.297002610878 +/- 1.712982799296144E-004 + E+rPT2 = -154.295787713056 +/- 1.689177889890049E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.503123972672 + Vee = 148.503922066412 + Vecp = 0.000000000000000E+000 + T = 153.921276238696 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0879 -154.37783166 + -0.0904 -154.35494364 + -0.0956 -154.34006055 + -0.1143 -154.31970876 + -0.1532 -154.31284062 + -0.2053 -154.31098870 + -0.2607 -154.31080645 + =========== =================== + +* Number of unique beta determinants 1629263 +* Number of unique alpha determinants 1629263 + +.. >>>>> [ RES MEM : 57.389568 GB ] [ VIRT MEM : 66.534752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321636.433163 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 16701832 +* Number of threads for diagonalization 72 +* Memory(Gb) 29.58526179194450 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.2095795081 0.000000 0.792E-03 + 2 -154.2132231619 0.000000 0.751E-04 + 3 -154.2132969253 0.000000 0.136E-04 + 4 -154.2133217844 0.000000 0.259E-05 + 5 -154.2133294595 0.000000 0.406E-06 + 6 -154.2133306693 0.000000 0.106E-06 + 7 -154.2133308686 0.000000 0.103E-07 + 8 -154.2133308965 0.000000 0.154E-08 + 9 -154.2133308998 0.000000 0.138E-09 + 10 -154.2133309002 0.000000 0.212E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 74.620289 GB ] [ VIRT MEM : 86.748940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451730.135797 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 58.443455 GB ] [ VIRT MEM : 67.584862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451732.068808 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.2133309001880 +* S^2 of state 1 0.1576468936495381E-12 +* Saved determinants 16701832 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452083.683178 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452083.718603 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2133309001880 + +.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452098.328757 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452098.362864 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 18312849 +* Number of fragmented tasks 68822 +* Number of threads for PT2 24 +* Memory (Gb) 106.3170840880275 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.2962454961 0.644E-03 0.5836384882 0.0133524738 14659.1508 + 4 -154.2966285001 0.564E-03 0.5865636443 0.0134085518 16993.1339 + 5 -154.2973693298 0.899E-03 0.5911694724 0.0135114975 19597.3025 + 6 -154.2973628160 0.724E-03 0.5916533802 0.0135091053 22070.3365 + 7 -154.2972524210 0.617E-03 0.5932103396 0.0134473603 24444.6832 + 8 -154.2971881551 0.563E-03 0.5914325729 0.0134588653 26973.4160 + 9 -154.2970707392 0.509E-03 0.5896984025 0.0134416952 29512.9495 + 10 -154.2975459130 0.667E-03 0.5933439494 0.0135108511 30353.7991 + 11 -154.2973975976 0.637E-03 0.5925082477 0.0134929120 32222.7918 + 12 -154.2972360609 0.604E-03 0.5908846883 0.0134724349 34609.0154 + 13 -154.2974383638 0.591E-03 0.5929694059 0.0134970267 36176.5392 + 14 -154.2975349314 0.555E-03 0.5933620123 0.0135142942 38342.9701 + 15 -154.2976720968 0.535E-03 0.5948097503 0.0135261377 41392.7860 + 17 -154.2975083696 0.492E-03 0.5923854139 0.0135195566 42226.5780 + 18 -154.2973886318 0.479E-03 0.5918644308 0.0134993638 44662.3591 + 19 -154.2973693255 0.453E-03 0.5923695763 0.0134867474 46304.5488 + 20 -154.2973683678 0.430E-03 0.5929450389 0.0134769258 48214.8371 + 21 -154.2972879696 0.410E-03 0.5922495011 0.0134632241 48931.8229 + 22 -154.2973043695 0.391E-03 0.5923982991 0.0134632400 51445.6576 + 23 -154.2974290285 0.394E-03 0.5938822139 0.0134676657 52153.8191 + 24 -154.2973870608 0.379E-03 0.5934580508 0.0134633497 54153.8684 + 25 -154.2975902841 0.418E-03 0.5960055844 0.0134759458 55331.8977 + 26 -154.2976546774 0.406E-03 0.5960127272 0.0134947755 56337.4987 + 27 -154.2974729328 0.432E-03 0.5946792693 0.0134696964 58224.6299 + 28 -154.2975418491 0.422E-03 0.5948702569 0.0134839231 59922.7311 + 29 -154.2974661642 0.414E-03 0.5947299616 0.0134679055 61832.1834 + 30 -154.2975001525 0.401E-03 0.5952257320 0.0134656044 63769.7694 + 31 -154.2976067153 0.422E-03 0.5968100963 0.0134704508 65277.9671 + 32 -154.2977754957 0.443E-03 0.5981793736 0.0134886318 67065.5094 + 33 -154.2978760071 0.441E-03 0.5991961380 0.0134959304 69598.6715 + 34 -154.2978521640 0.428E-03 0.5991525060 0.0134894787 70987.2295 + 35 -154.2978609179 0.416E-03 0.5992202739 0.0134906468 73706.7027 + 37 -154.2978031938 0.399E-03 0.5988161266 0.0134843015 74193.3788 + 38 -154.2976829699 0.406E-03 0.5980832650 0.0134632854 74901.8825 + 39 -154.2977302967 0.382E-03 0.5985387032 0.0134660354 75992.0924 + 40 -154.2977269680 0.372E-03 0.5986271306 0.0134636812 77322.9885 + 41 -154.2977230569 0.363E-03 0.5988791547 0.0134594193 78950.7771 + 42 -154.2976983881 0.355E-03 0.5986487439 0.0134565255 80673.8578 + 43 -154.2977782436 0.356E-03 0.5997752822 0.0134628081 82345.0205 + 44 -154.2978164084 0.350E-03 0.6000682753 0.0134677674 82818.3635 + 45 -154.2977599120 0.343E-03 0.5996030517 0.0134616714 84216.2022 + 46 -154.2978035522 0.338E-03 0.6001635507 0.0134636140 84507.2520 + 47 -154.2977753662 0.332E-03 0.6000643574 0.0134586811 86373.3120 + 48 -154.2978108020 0.327E-03 0.6001501685 0.0134640798 87998.3324 + 49 -154.2978766408 0.327E-03 0.6009770174 0.0134666568 88284.3738 + 50 -154.2979138065 0.322E-03 0.6011246920 0.0134744328 90022.6171 + 51 -154.2979715417 0.321E-03 0.6015262415 0.0134822201 91289.6032 + 52 -154.2979501540 0.316E-03 0.6014674034 0.0134767402 92451.2197 + 53 -154.2980660471 0.302E-03 0.6023529423 0.0134948093 93237.6805 + 54 -154.2980857287 0.297E-03 0.6026974894 0.0134936548 94377.7055 + 55 -154.2980485109 0.294E-03 0.6024570513 0.0134874000 95786.7672 + 56 -154.2980337625 0.289E-03 0.6021643894 0.0134882673 96153.3255 + 57 -154.2980422753 0.284E-03 0.6019553582 0.0134959372 96442.8681 + 58 -154.2980675720 0.281E-03 0.6021367524 0.0134996181 97881.0245 + 59 -154.2980321989 0.278E-03 0.6022651300 0.0134899135 98074.1338 + 60 -154.2980116774 0.274E-03 0.6020067147 0.0134899983 98984.8178 + 61 -154.2979789539 0.272E-03 0.6016809514 0.0134860656 99541.5007 + 62 -154.2979902624 0.267E-03 0.6018077178 0.0134860793 ********** + 63 -154.2979716744 0.264E-03 0.6016188122 0.0134828220 ********** + 64 -154.2980015511 0.262E-03 0.6021246943 0.0134837467 ********** + 65 -154.2980612361 0.265E-03 0.6024399744 0.0134945021 ********** + 66 -154.2980270620 0.263E-03 0.6021884887 0.0134891065 ********** + 67 -154.2980221877 0.259E-03 0.6021673803 0.0134874786 ********** + 68 -154.2980801339 0.262E-03 0.6025679770 0.0134957061 ********** + 69 -154.2980826726 0.258E-03 0.6027615217 0.0134936150 ********** + 70 -154.2980416594 0.257E-03 0.6022873175 0.0134911019 ********** + 71 -154.2980787545 0.257E-03 0.6026676242 0.0134961907 ********** + 72 -154.2980863157 0.253E-03 0.6026258606 0.0134982232 ********** + 73 -154.2980845123 0.250E-03 0.6026084992 0.0134979095 ********** + 74 -154.2980611828 0.247E-03 0.6024596675 0.0134948318 ********** + 75 -154.2980177278 0.248E-03 0.6021759931 0.0134883948 ********** + 76 -154.2980214313 0.245E-03 0.6023336784 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0.232E-03 0.6032109922 0.0134891231 ********** + 93 -154.2980724155 0.230E-03 0.6030706573 0.0134869459 ********** + 94 -154.2980880551 0.228E-03 0.6032569701 0.0134875008 ********** + 95 -154.2980889939 0.225E-03 0.6032192717 0.0134883879 ********** + 96 -154.2981295718 0.227E-03 0.6035658305 0.0134926335 ********** + 97 -154.2981397087 0.225E-03 0.6037063713 0.0134935457 ********** + 98 -154.2981794554 0.226E-03 0.6041207452 0.0134976524 ********** + 99 -154.2981618258 0.224E-03 0.6039767608 0.0134954634 ********** + 100 -154.2981467607 0.222E-03 0.6038368201 0.0134928820 ********** + 101 -154.2981288428 0.221E-03 0.6036698258 0.0134905012 ********** + 102 -154.2981338617 0.219E-03 0.6040085452 0.0134883395 ********** + 103 -154.2981325816 0.217E-03 0.6038976466 0.0134903510 ********** + 104 -154.2981204247 0.215E-03 0.6037481628 0.0134897971 ********** + 105 -154.2981170759 0.213E-03 0.6037363661 0.0134895180 ********** + 106 -154.2980563852 0.199E-03 0.6033429421 0.0134779693 ********** + 107 -154.2980596571 0.197E-03 0.6033008791 0.0134796733 ********** + 108 -154.2980353946 0.197E-03 0.6029984382 0.0134783218 ********** + 109 -154.2980891728 0.202E-03 0.6036164013 0.0134833984 ********** + 111 -154.2980950843 0.199E-03 0.6037562072 0.0134818958 ********** + 113 -154.2981527728 0.201E-03 0.6042191331 0.0134885482 ********** + 115 -154.2981196441 0.205E-03 0.6040332947 0.0134834349 ********** + 116 -154.2980960756 0.204E-03 0.6038554683 0.0134800675 ********** + 118 -154.2981340563 0.203E-03 0.6042266113 0.0134820415 ********** + 120 -154.2981440306 0.200E-03 0.6042171424 0.0134850098 ********** + 122 -154.2981709635 0.198E-03 0.6044869173 0.0134869490 ********** + 123 -154.2981805040 0.196E-03 0.6045641959 0.0134875396 ********** + 124 -154.2981513157 0.197E-03 0.6043292418 0.0134835916 ********** + 125 -154.2981274347 0.197E-03 0.6040759078 0.0134815844 ********** + 126 -154.2981242067 0.195E-03 0.6039456792 0.0134830614 ********** + 127 -154.2980467107 0.195E-03 0.6031899733 0.0134764975 ********** + 128 -154.2980062357 0.198E-03 0.6027958161 0.0134714753 ********** + 129 -154.2980193322 0.197E-03 0.6028172849 0.0134748143 ********** + 130 -154.2980263281 0.196E-03 0.6028766624 0.0134749717 ********** + 131 -154.2980437772 0.195E-03 0.6030955812 0.0134760270 ********** + 132 -154.2980541913 0.194E-03 0.6031963819 0.0134769240 ********** + 133 -154.2980285809 0.194E-03 0.6029453552 0.0134738154 ********** + 134 -154.2980101661 0.193E-03 0.6028080518 0.0134706179 ********** + 135 -154.2980159349 0.192E-03 0.6028512836 0.0134717105 ********** + 137 -154.2980066525 0.191E-03 0.6027934237 0.0134698862 ********** + 139 -154.2979974777 0.189E-03 0.6026720868 0.0134694992 ********** + 140 -154.2979992543 0.188E-03 0.6026836298 0.0134703399 ********** + 141 -154.2980036522 0.187E-03 0.6026163179 0.0134727468 ********** + 142 -154.2980043286 0.185E-03 0.6026115517 0.0134722202 ********** + 143 -154.2979877436 0.185E-03 0.6024674421 0.0134708530 ********** + 144 -154.2979914485 0.184E-03 0.6026505183 0.0134685254 ********** + 146 -154.2979823941 0.181E-03 0.6025582102 0.0134672564 ********** + 147 -154.2979742069 0.180E-03 0.6025050670 0.0134654056 ********** + 148 -154.2979217331 0.176E-03 0.6018738457 0.0134638745 ********** + 149 -154.2979469774 0.177E-03 0.6020877577 0.0134673780 ********** + 150 -154.2979518214 0.176E-03 0.6021130899 0.0134681419 ********** + 151 -154.2979377375 0.175E-03 0.6019968172 0.0134663687 ********** + 152 -154.2979439911 0.174E-03 0.6020117686 0.0134690548 ********** + 153 -154.2979315680 0.173E-03 0.6019058368 0.0134673727 ********** + 154 -154.2979345107 0.172E-03 0.6019226951 0.0134677537 ********** + 155 -154.2979529289 0.172E-03 0.6021619635 0.0134690118 ********** + 156 -154.2979327083 0.172E-03 0.6020845472 0.0134648864 ********** + 157 -154.2979234090 0.171E-03 0.6020167430 0.0134628989 ********** + 158 -154.2979334970 0.170E-03 0.6021026562 0.0134637050 ********** + 159 -154.2979552192 0.171E-03 0.6023829779 0.0134648045 ********** + 162 -154.2979282713 0.169E-03 0.6020730105 0.0134628555 ********** +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634459.900283 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 16372888 + +.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 634459.935767 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 16372888 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 16701832 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.21333090 +# PT2 -0.08459737 0.00016871 +# rPT2 -0.08347358 0.00016647 +# +# E+PT2 -154.29792827 0.00016871 +# E+rPT2 -154.29680448 0.00016647 +# ============ ============================= + + N_det = 16701832 + N_states = 1 + N_sop = 1244240 + + * State 1 + < S^2 > = 1.576468936495381E-013 + E = -154.213330900188 + Variance = 0.602073010497668 + PT norm = 0.116029545619819 + PT2 = -8.459737113893558E-002 + rPT2 = -8.347357841823391E-002 + E+PT2 = -154.297928271327 +/- 1.687071506769178E-004 + E+rPT2 = -154.296804478606 +/- 1.664660424095029E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.511002678294 + Vee = 148.499614697589 + Vecp = 0.000000000000000E+000 + T = 153.929710919780 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0862 -154.32784090 + -0.0879 -154.34500315 + -0.0904 -154.34644949 + -0.0956 -154.34026101 + -0.1143 -154.32193218 + -0.1532 -154.31418997 + -0.2053 -154.31194449 + =========== =================== + +Wall time: 176:17:42 + diff --git a/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fc.out b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fc.out new file mode 100644 index 0000000..2614303 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fc.out @@ -0,0 +1,5 @@ +Core : (1, 2, 3, 4) +Inactive +Active : (5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80) +Virtual +Deleted diff --git a/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fci.out b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fci.out new file mode 100644 index 0000000..4c2a8c9 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fci.out @@ -0,0 +1,4248 @@ +Date: 26/02/2021 23:42:04 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.026205 s ] [ CPU TIME: 4.977191 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040427 s ] [ CPU TIME: 5.886112 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053543 s ] [ CPU TIME: 6.723644 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060027 s ] [ CPU TIME: 7.138332 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088428 s ] [ CPU TIME: 8.920217 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100833 s ] [ CPU TIME: 9.708895 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113759 s ] [ CPU TIME: 10.519785 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124879 s ] [ CPU TIME: 11.216548 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141493 s ] [ CPU TIME: 12.273596 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142497 s ] [ CPU TIME: 12.338410 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188269 s ] [ CPU TIME: 14.286079 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191218 s ] [ CPU TIME: 14.473903 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222634 s ] [ CPU TIME: 16.479120 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 16.634079 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 35.7465801239014 MB + Number of AO integrals : 3212427 + cpu time : 97.3680710000000 s + wall time : 1.68538498878479 s ( x 57.7720055939297 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.072868 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.863025 s ] [ CPU TIME: 110.975238 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 82.14286 % in 2.88795614242554 s 53.4290237426758 MB + Molecular integrals provided: + Size of MO map 53.8281745910645 MB + Number of MO integrals: 2821423 + cpu time : 241.822436000000 s + wall time : 3.48314285278320 s ( x 69.4265053776855 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.313414 s ] [ CPU TIME: 351.698396 s ] <<<<< .. + + * mo_label Canonical +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.314932 s ] [ CPU TIME: 351.803947 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.333494 s ] [ CPU TIME: 353.099261 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.334128 s ] [ CPU TIME: 353.143548 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529129 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.365998 s ] [ CPU TIME: 355.369206 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.529266 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.428395 s ] [ CPU TIME: 359.744748 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529266 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.429016 s ] [ CPU TIME: 359.788723 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529499 GB ] [ VIRT MEM : 5.703396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.430080 s ] [ CPU TIME: 359.860443 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.432164 s ] [ CPU TIME: 360.006575 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.432742 s ] [ CPU TIME: 360.047493 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.434063 s ] [ CPU TIME: 360.140071 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.434694 s ] [ CPU TIME: 360.184520 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.932083 GB ] [ VIRT MEM : 7.597778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.747919 s ] [ CPU TIME: 382.514322 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.932083 GB ] [ VIRT MEM : 7.597778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.771578 s ] [ CPU TIME: 384.167367 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799033 s ] [ CPU TIME: 385.023136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.800257 s ] [ CPU TIME: 385.110359 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.804622 s ] [ CPU TIME: 385.392216 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.812085 s ] [ CPU TIME: 385.921265 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.816164 s ] [ CPU TIME: 386.212597 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.816744 s ] [ CPU TIME: 386.254228 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.817927 s ] [ CPU TIME: 386.338371 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.818747 s ] [ CPU TIME: 386.396765 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.819019 s ] [ CPU TIME: 386.416649 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.819917 s ] [ CPU TIME: 386.480244 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.940384 GB ] [ VIRT MEM : 7.670895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.828140 s ] [ CPU TIME: 387.068364 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.940384 GB ] [ VIRT MEM : 7.670895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.828748 s ] [ CPU TIME: 387.111984 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.829726 s ] [ CPU TIME: 387.164113 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.841004 s ] [ CPU TIME: 387.963303 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.870171 s ] [ CPU TIME: 390.029511 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.941200 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.870737 s ] [ CPU TIME: 390.067741 s ] <<<<< .. + +* Energy of state 1 -153.5981441598427 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.098942 s ] [ CPU TIME: 406.220254 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.099618 s ] [ CPU TIME: 406.268214 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.101569 s ] [ CPU TIME: 406.405968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.101960 s ] [ CPU TIME: 406.434444 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.102238 s ] [ CPU TIME: 406.454396 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5981441598427 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.943825 GB ] [ VIRT MEM : 7.689362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.135952 s ] [ CPU TIME: 408.178347 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 0.944466 GB ] [ VIRT MEM : 7.689365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.411778 s ] [ CPU TIME: 422.975951 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.945057 GB ] [ VIRT MEM : 7.689365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.417077 s ] [ CPU TIME: 423.350778 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 9 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.945095 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.557724 s ] [ CPU TIME: 433.295522 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2144632923388055E-09 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.59814416 +# PT2 -0.67165289 0.00000000 +# rPT2 -0.39969486 0.00000000 +# +# E+PT2 -154.26979705 0.00000000 +# E+rPT2 -153.99783902 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.598144159843 + Variance = 1.58674802738191 + PT norm = 0.824872189987287 + PT2 = -0.671652890493099 + rPT2 = -0.399694860080279 + E+PT2 = -154.269797050336 +/- 0.000000000000000E+000 + E+rPT2 = -153.997839019923 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.945095 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.559395 s ] [ CPU TIME: 433.414015 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.957771334249 + Vee = 149.086686150128 + Vecp = 0.000000000000000E+000 + T = 153.404594863541 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.652270 s ] [ CPU TIME: 439.980614 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.669325 s ] [ CPU TIME: 441.183721 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.685288 s ] [ CPU TIME: 442.306312 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.946709 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.755173 s ] [ CPU TIME: 447.193190 s ] <<<<< .. + +* Energy of state 1 -153.6439451509038 +* S^2 of state 1 0.7755291559227766E-26 +* Saved determinants 9 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.946884 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.951418 s ] [ CPU TIME: 461.003964 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.946884 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.951721 s ] [ CPU TIME: 461.025999 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6439451509038 + +.. >>>>> [ RES MEM : 0.950909 GB ] [ VIRT MEM : 7.692356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959001 s ] [ CPU TIME: 461.541446 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.950909 GB ] [ VIRT MEM : 7.692356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.959283 s ] [ CPU TIME: 461.561948 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 9 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3567537032067776E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 8 -154.2357860182 0.00 1.5251917021 0.3329799117 0.2121 +========== ================= =========== =============== =============== ================= + n_d = 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.954086 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.190178 s ] [ CPU TIME: 476.055824 s ] <<<<< .. + +* Number of generators 9 + +.. >>>>> [ RES MEM : 0.954086 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.190462 s ] [ CPU TIME: 476.076756 s ] <<<<< .. + +* Number of selectors 9 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9350970548712736E-01 + +Summary at N_det = 9 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.64394515 +# PT2 -0.59184087 0.00000000 +# rPT2 -0.44399834 0.00000000 +# +# E+PT2 -154.23578602 0.00000000 +# E+rPT2 -154.08794349 0.00000000 +# ============ ============================= + + N_det = 9 + N_states = 1 + N_sop = 4 + + * State 1 + < S^2 > = 7.755291559227766E-027 + E = -153.643945150904 + Variance = 1.52519170206357 + PT norm = 0.577044115932806 + PT2 = -0.591840867256715 + rPT2 = -0.443998339395386 + E+PT2 = -154.235786018160 +/- 0.000000000000000E+000 + E+rPT2 = -154.087943490299 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.222668148574 + Vee = 148.437649447530 + Vecp = 0.000000000000000E+000 + T = 153.272727389402 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3997 -153.18493913 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.954227 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.314067 s ] [ CPU TIME: 484.766073 s ] <<<<< .. + +* Energy of state 1 -153.6749777819783 +* S^2 of state 1 -0.2228299754291475E-17 +* Saved determinants 19 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.531110 s ] [ CPU TIME: 499.854773 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.531393 s ] [ CPU TIME: 499.875622 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6749777819783 + +.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.535444 s ] [ CPU TIME: 500.161939 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.535735 s ] [ CPU TIME: 500.182939 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 19 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3675841279327869E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 18 -154.2121702603 0.00 1.4991737052 0.2353983703 0.2172 +========== ================= =========== =============== =============== ================= + n_d = 19 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.954716 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.771747 s ] [ CPU TIME: 515.298260 s ] <<<<< .. + +* Number of generators 19 + +.. >>>>> [ RES MEM : 0.954716 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.772029 s ] [ CPU TIME: 515.318910 s ] <<<<< .. + +* Number of selectors 19 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1501633256177132 + +Summary at N_det = 19 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.67497778 +# PT2 -0.53719248 0.00000000 +# rPT2 -0.43483340 0.00000000 +# +# E+PT2 -154.21217026 0.00000000 +# E+rPT2 -154.10981119 0.00000000 +# ============ ============================= + + N_det = 19 + N_states = 1 + N_sop = 8 + + * State 1 + < S^2 > = -2.228299754291475E-018 + E = -153.674977781978 + Variance = 1.49917370515460 + PT norm = 0.485178699391818 + PT2 = -0.537192478302389 + rPT2 = -0.434833403700385 + E+PT2 = -154.212170260281 +/- 0.000000000000000E+000 + E+rPT2 = -154.109811185679 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -554.694502135026 + Vee = 148.785094197283 + Vecp = 0.000000000000000E+000 + T = 153.366083995027 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4440 -155.14733122 + -0.3997 -153.06180067 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.955471 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.876844 s ] [ CPU TIME: 522.589522 s ] <<<<< .. + +* Energy of state 1 -153.6892579763008 +* S^2 of state 1 -0.2148585798811303E-17 +* Saved determinants 39 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.034867 s ] [ CPU TIME: 533.521750 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.035148 s ] [ CPU TIME: 533.542146 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6892579763008 + +.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.039014 s ] [ CPU TIME: 533.811589 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.039291 s ] [ CPU TIME: 533.831487 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 39 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3892449773848057E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 38 -154.2051380421 0.00 1.4827280920 0.2157898073 0.2454 +========== ================= =========== =============== =============== ================= + n_d = 39 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.301904 s ] [ CPU TIME: 550.265728 s ] <<<<< .. + +* Number of generators 39 + +.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.302180 s ] [ CPU TIME: 550.285552 s ] <<<<< .. + +* Number of selectors 39 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1767722171250378 + +Summary at N_det = 39 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68925798 +# PT2 -0.51588007 0.00000000 +# rPT2 -0.42431682 0.00000000 +# +# E+PT2 -154.20513804 0.00000000 +# E+rPT2 -154.11357480 0.00000000 +# ============ ============================= + + N_det = 39 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = -2.148585798811303E-018 + E = -153.689257976301 + Variance = 1.48272809197969 + PT norm = 0.464531815173084 + PT2 = -0.515880065841973 + rPT2 = -0.424316820836188 + E+PT2 = -154.205138042143 +/- 0.000000000000000E+000 + E+rPT2 = -154.113574797137 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.215364143116 + Vee = 149.117761449119 + Vecp = 0.000000000000000E+000 + T = 153.539998556959 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4348 -154.26542675 + -0.4440 -154.65945422 + -0.3997 -153.10354224 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.956959 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.593987 s ] [ CPU TIME: 570.652295 s ] <<<<< .. + +* Energy of state 1 -153.6999031679827 +* S^2 of state 1 -0.1657348902275194E-17 +* Saved determinants 83 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 38 +* Number of unique alpha determinants 38 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.792347 s ] [ CPU TIME: 584.462145 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.792645 s ] [ CPU TIME: 584.483306 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6999031679827 + +.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.796520 s ] [ CPU TIME: 584.752879 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.796805 s ] [ CPU TIME: 584.773526 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 83 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4368988461792469E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 80 -154.2015088083 0.00 1.4700616754 0.2020381633 0.4013 +========== ================= =========== =============== =============== ================= + n_d = 83 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.957390 GB ] [ VIRT MEM : 7.706635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.216091 s ] [ CPU TIME: 613.391789 s ] <<<<< .. + +* Number of generators 83 + +.. >>>>> [ RES MEM : 0.957390 GB ] [ VIRT MEM : 7.706635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.216375 s ] [ CPU TIME: 613.413235 s ] <<<<< .. + +* Number of selectors 83 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1960466986857324 + +Summary at N_det = 83 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.69990317 +# PT2 -0.50160564 0.00000000 +# rPT2 -0.41729594 0.00000000 +# +# E+PT2 -154.20150881 0.00000000 +# E+rPT2 -154.11719910 0.00000000 +# ============ ============================= + + N_det = 83 + N_states = 1 + N_sop = 28 + + * State 1 + < S^2 > = -1.657348902275194E-018 + E = -153.699903167983 + Variance = 1.47006167542183 + PT norm = 0.449486555193315 + PT2 = -0.501605640300889 + rPT2 = -0.417295935866129 + E+PT2 = -154.201508808284 +/- 0.000000000000000E+000 + E+rPT2 = -154.117199103849 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.614609473494 + Vee = 149.378816420012 + Vecp = 0.000000000000000E+000 + T = 153.667543724762 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4243 -154.33261475 + -0.4348 -154.29064780 + -0.4440 -154.54475149 + -0.3997 -153.26181548 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.968704 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.328325 s ] [ CPU TIME: 621.296382 s ] <<<<< .. + +* Energy of state 1 -153.7114524363459 +* S^2 of state 1 -0.5025497805434739E-17 +* Saved determinants 172 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 80 +* Number of unique alpha determinants 80 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.498326 s ] [ CPU TIME: 633.133693 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.498669 s ] [ CPU TIME: 633.158418 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7114524363459 + +.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.502563 s ] [ CPU TIME: 633.432939 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.502841 s ] [ CPU TIME: 633.453865 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 172 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5332896262407303E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 168 -154.1972652637 0.00 1.4482755391 0.1909822756 0.6191 +========== ================= =========== =============== =============== ================= + n_d = 172 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 0.969772 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.141941 s ] [ CPU TIME: 676.932729 s ] <<<<< .. + +* Number of generators 172 + +.. >>>>> [ RES MEM : 0.969772 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.142225 s ] [ CPU TIME: 676.954286 s ] <<<<< .. + +* Number of selectors 172 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2173914827400267 + +Summary at N_det = 172 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71145244 +# PT2 -0.48581283 0.00000000 +# rPT2 -0.40790937 0.00000000 +# +# E+PT2 -154.19726526 0.00000000 +# E+rPT2 -154.11936180 0.00000000 +# ============ ============================= + + N_det = 172 + N_states = 1 + N_sop = 58 + + * State 1 + < S^2 > = -5.025497805434739E-018 + E = -153.711452436346 + Variance = 1.44827553905796 + PT norm = 0.437015189266651 + PT2 = -0.485812827367450 + rPT2 = -0.407909368006677 + E+PT2 = -154.197265263713 +/- 0.000000000000000E+000 + E+rPT2 = -154.119361804353 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.658971637989 + Vee = 149.376625968860 + Vecp = 0.000000000000000E+000 + T = 153.702547072046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4173 -154.21334566 + -0.4243 -154.26083462 + -0.4348 -154.26905197 + -0.4440 -154.44565850 + -0.3997 -153.54292464 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.037231 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.382440 s ] [ CPU TIME: 693.931698 s ] <<<<< .. + +* Energy of state 1 -153.7249521292059 +* S^2 of state 1 -0.4378708843951687E-18 +* Saved determinants 345 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 156 +* Number of unique alpha determinants 156 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.758268 s ] [ CPU TIME: 719.973104 s ] <<<<< .. + +* Number of generators 345 + +.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.758568 s ] [ CPU TIME: 719.994725 s ] <<<<< .. + +* Number of selectors 345 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7249521292059 + +.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.762818 s ] [ CPU TIME: 720.299918 s ] <<<<< .. + +* Number of generators 345 + +.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.763095 s ] [ CPU TIME: 720.320486 s ] <<<<< .. + +* Number of selectors 345 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 345 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7206559740006923E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 338 -154.1926588242 0.00 1.4147112961 0.1809303232 0.9801 +========== ================= =========== =============== =============== ================= + n_d = 345 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.038177 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.761109 s ] [ CPU TIME: 788.743881 s ] <<<<< .. + +* Number of generators 345 + +.. >>>>> [ RES MEM : 1.038177 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.761393 s ] [ CPU TIME: 788.764722 s ] <<<<< .. + +* Number of selectors 345 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2425288182448667 + +Summary at N_det = 345 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72495213 +# PT2 -0.46770669 0.00000000 +# rPT2 -0.39604936 0.00000000 +# +# E+PT2 -154.19265882 0.00000000 +# E+rPT2 -154.12100149 0.00000000 +# ============ ============================= + + N_det = 345 + N_states = 1 + N_sop = 104 + + * State 1 + < S^2 > = -4.378708843951687E-019 + E = -153.724952129206 + Variance = 1.41471129614936 + PT norm = 0.425359052133115 + PT2 = -0.467706694956568 + rPT2 = -0.396049356812773 + E+PT2 = -154.192658824162 +/- 0.000000000000000E+000 + E+rPT2 = -154.121001486019 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.639455313831 + Vee = 149.338633058771 + Vecp = 0.000000000000000E+000 + T = 153.707523965118 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4079 -154.17575648 + -0.4173 -154.19132642 + -0.4243 -154.22096005 + -0.4348 -154.23892247 + -0.4440 -154.36290342 + -0.3997 -153.84912397 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.134721 s ] [ CPU TIME: 815.208057 s ] <<<<< .. + +* Energy of state 1 -153.7472351617330 +* S^2 of state 1 0.1362838319021608E-17 +* Saved determinants 693 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 284 +* Number of unique alpha determinants 284 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.343107 s ] [ CPU TIME: 829.571561 s ] <<<<< .. + +* Number of generators 693 + +.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.343393 s ] [ CPU TIME: 829.593011 s ] <<<<< .. + +* Number of selectors 693 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7472351617330 + +.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.348031 s ] [ CPU TIME: 829.920840 s ] <<<<< .. + +* Number of generators 693 + +.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.348314 s ] [ CPU TIME: 829.941454 s ] <<<<< .. + +* Number of selectors 693 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 693 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1097554754465818E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 313 -154.1848891652 0.261E-02 1.3634576748 0.1643514921 1.0090 + 683 -154.1846507283 0.00 1.3584209129 0.1644788689 1.8790 +========== ================= =========== =============== =============== ================= + n_d = 693 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.247028 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.243907 s ] [ CPU TIME: 959.716507 s ] <<<<< .. + +* Number of generators 693 + +.. >>>>> [ RES MEM : 1.247028 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.244192 s ] [ CPU TIME: 959.737824 s ] <<<<< .. + +* Number of selectors 693 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2841327550798199 + +Summary at N_det = 693 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74723516 +# PT2 -0.43741557 0.00000000 +# rPT2 -0.37563203 0.00000000 +# +# E+PT2 -154.18465073 0.00000000 +# E+rPT2 -154.12286720 0.00000000 +# ============ ============================= + + N_det = 693 + N_states = 1 + N_sop = 189 + + * State 1 + < S^2 > = 1.362838319021608E-018 + E = -153.747235161733 + Variance = 1.35842091286464 + PT norm = 0.405559944914926 + PT2 = -0.437415566534197 + rPT2 = -0.375632034388143 + E+PT2 = -154.184650728267 +/- 0.000000000000000E+000 + E+rPT2 = -154.122867196121 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.598150064478 + Vee = 149.273552973763 + Vecp = 0.000000000000000E+000 + T = 153.709015768245 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3960 -154.15719199 + -0.4079 -154.16303909 + -0.4173 -154.17243980 + -0.4243 -154.18966462 + -0.4348 -154.20586321 + -0.4440 -154.28471673 + -0.3997 -154.08530348 + =========== =================== + +* Number of unique alpha determinants 495 +* Number of unique beta determinants 495 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.404951 s ] [ CPU TIME: 970.974410 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.405853 s ] [ CPU TIME: 971.038445 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406434 s ] [ CPU TIME: 971.079686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406720 s ] [ CPU TIME: 971.099760 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1392 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3432959318161011E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7473114987 0.000060 0.154E-01 + 2 -153.7769498142 0.000047 0.903E-02 + 3 -153.7787070977 0.000054 0.842E-03 + 4 -153.7800696952 0.000012 0.141E-03 + 5 -153.7802269346 0.000001 0.465E-05 + 6 -153.7802321791 0.000000 0.164E-06 + 7 -153.7802323998 0.000000 0.452E-08 + 8 -153.7802324057 0.000000 0.141E-09 + 9 -153.7802324058 -0.000000 0.374E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.249668 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.440905 s ] [ CPU TIME: 973.518189 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.249668 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.441205 s ] [ CPU TIME: 973.540062 s ] <<<<< .. + +* Energy of state 1 -153.7802324058293 +* S^2 of state 1 -0.5368488099159717E-10 +* Saved determinants 1392 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.972342 s ] [ CPU TIME: 1009.213630 s ] <<<<< .. + +* Number of generators 1392 + +.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.972651 s ] [ CPU TIME: 1009.236153 s ] <<<<< .. + +* Number of selectors 1392 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7802324058293 + +.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.985887 s ] [ CPU TIME: 1010.173323 s ] <<<<< .. + +* Number of generators 1392 + +.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.986175 s ] [ CPU TIME: 1010.194452 s ] <<<<< .. + +* Number of selectors 1392 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 +* Number of tasks 1392 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1854726612567902E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1725936502 0.560E-03 1.2663148826 0.1413316362 1.2903 +========== ================= =========== =============== =============== ================= + n_d = 1392 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.001255 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.482748 s ] [ CPU TIME: 1112.762195 s ] <<<<< .. + +* Number of generators 1392 + +.. >>>>> [ RES MEM : 1.001255 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.483036 s ] [ CPU TIME: 1112.783819 s ] <<<<< .. + +* Number of selectors 1392 +* Number of comb teeth 43 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3459872654742089 + +Summary at N_det = 1392 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.78023241 +# PT2 -0.39289622 0.00006571 +# rPT2 -0.34419773 0.00005756 +# +# E+PT2 -154.17312863 0.00006571 +# E+rPT2 -154.12443014 0.00005756 +# ============ ============================= + + N_det = 1392 + N_states = 1 + N_sop = 349 + + * State 1 + < S^2 > = -5.368488099159717E-011 + E = -153.780232405829 + Variance = 1.26833950068990 + PT norm = 0.376143663115109 + PT2 = -0.392896221832652 + rPT2 = -0.344197731022028 + E+PT2 = -154.173128627662 +/- 6.570719279838839E-005 + E+rPT2 = -154.124430136851 +/- 5.756295280096958E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.615605881243 + Vee = 149.220216638708 + Vecp = 0.000000000000000E+000 + T = 153.746810675969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3756 -154.14154395 + -0.3960 -154.14684567 + -0.4079 -154.15131722 + -0.4173 -154.15729605 + -0.4243 -154.16727425 + -0.4348 -154.17845045 + -0.4440 -154.22439187 + =========== =================== + +* Number of unique alpha determinants 831 +* Number of unique beta determinants 831 + +.. >>>>> [ RES MEM : 1.001778 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.691494 s ] [ CPU TIME: 1127.414004 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2788 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6276935338973999E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.7802619716 0.000020 0.195E-01 + 2 -153.8217023616 0.000018 0.882E-02 + 3 -153.8237848804 0.000025 0.912E-03 + 4 -153.8250028700 0.000010 0.151E-03 + 5 -153.8252015590 0.000002 0.101E-04 + 6 -153.8252164037 0.000000 0.572E-06 + 7 -153.8252172532 0.000000 0.152E-07 + 8 -153.8252172742 0.000000 0.605E-09 + 9 -153.8252172750 0.000000 0.365E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.005859 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.742963 s ] [ CPU TIME: 1131.048714 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.005859 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.743270 s ] [ CPU TIME: 1131.071179 s ] <<<<< .. + +* Energy of state 1 -153.8252172749824 +* S^2 of state 1 0.7920302076804716E-10 +* Saved determinants 2788 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.471699 s ] [ CPU TIME: 1156.919357 s ] <<<<< .. + +* Number of generators 2787 + +.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.472001 s ] [ CPU TIME: 1156.941199 s ] <<<<< .. + +* Number of selectors 2787 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8252172749824 + +.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.482768 s ] [ CPU TIME: 1157.692565 s ] <<<<< .. + +* Number of generators 2787 + +.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.483060 s ] [ CPU TIME: 1157.713512 s ] <<<<< .. + +* Number of selectors 2787 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 +* Number of tasks 2787 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3366704840213060E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1595026396 0.710E-03 1.1406361738 0.1132401555 2.4141 + 42 -154.1596422212 0.497E-04 1.1409434251 0.1132881628 3.4467 +========== ================= =========== =============== =============== ================= + n_d = 2788 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.022858 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.221546 s ] [ CPU TIME: 1415.606152 s ] <<<<< .. + +* Number of generators 2787 + +.. >>>>> [ RES MEM : 1.022858 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.221823 s ] [ CPU TIME: 1415.627598 s ] <<<<< .. + +* Number of selectors 2787 +* Number of comb teeth 61 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4304843117829126 + +Summary at N_det = 2788 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.82521727 +# PT2 -0.33444476 0.00004025 +# rPT2 -0.30040979 0.00003616 +# +# E+PT2 -154.15966204 0.00004025 +# E+rPT2 -154.12562706 0.00003616 +# ============ ============================= + + N_det = 2788 + N_states = 1 + N_sop = 644 + + * State 1 + < S^2 > = 7.920302076804716E-011 + E = -153.825217274982 + Variance = 1.14098453041126 + PT norm = 0.336593460034698 + PT2 = -0.334444763886598 + rPT2 = -0.300409789517319 + E+PT2 = -154.159662038869 +/- 4.025314122029128E-005 + E+rPT2 = -154.125627064500 +/- 3.615675587463785E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.593971800720 + Vee = 149.123516307740 + Vecp = 0.000000000000000E+000 + T = 153.776892057260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3442 -154.13383866 + -0.3756 -154.13658455 + -0.3960 -154.13993648 + -0.4079 -154.14299189 + -0.4173 -154.14678653 + -0.4243 -154.15267921 + -0.4348 -154.15971496 + =========== =================== + +* Number of unique alpha determinants 1366 +* Number of unique beta determinants 1366 + +.. >>>>> [ RES MEM : 1.023251 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.478628 s ] [ CPU TIME: 1433.791726 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5577 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1155618950724602E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8252248753 0.000004 0.227E-01 + 2 -153.8817658316 0.000004 0.547E-02 + 3 -153.8834299576 0.000006 0.606E-03 + 4 -153.8841099371 0.000003 0.807E-04 + 5 -153.8842285731 0.000001 0.481E-05 + 6 -153.8842360148 0.000000 0.395E-06 + 7 -153.8842366215 0.000000 0.125E-07 + 8 -153.8842366415 0.000000 0.253E-09 + 9 -153.8842366419 0.000000 0.970E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.030708 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.570982 s ] [ CPU TIME: 1440.422646 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.030708 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.571303 s ] [ CPU TIME: 1440.446097 s ] <<<<< .. + +* Energy of state 1 -153.8842366419034 +* S^2 of state 1 0.3414405858888858E-10 +* Saved determinants 5577 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.030731 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.870431 s ] [ CPU TIME: 1457.934132 s ] <<<<< .. + +* Number of generators 5573 + +.. >>>>> [ RES MEM : 1.030731 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.870743 s ] [ CPU TIME: 1457.956443 s ] <<<<< .. + +* Number of selectors 5573 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8842366419034 + +.. >>>>> [ RES MEM : 1.031219 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.879865 s ] [ CPU TIME: 1458.600833 s ] <<<<< .. + +* Number of generators 5573 + +.. >>>>> [ RES MEM : 1.031219 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.880156 s ] [ CPU TIME: 1458.622006 s ] <<<<< .. + +* Number of selectors 5573 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 5573 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6387358795851469E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1523139898 0.102E-02 0.9820369207 0.0846106901 4.5301 + 42 -154.1516299088 0.844E-04 0.9784993452 0.0844627709 5.7909 +========== ================= =========== =============== =============== ================= + n_d = 5577 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.094959 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.930019 s ] [ CPU TIME: 1874.845725 s ] <<<<< .. + +* Number of generators 5573 + +.. >>>>> [ RES MEM : 1.094959 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.930322 s ] [ CPU TIME: 1874.868584 s ] <<<<< .. + +* Number of selectors 5573 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5371382304714587 + +Summary at N_det = 5577 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88423664 +# PT2 -0.26734989 0.00007310 +# rPT2 -0.24653109 0.00006741 +# +# E+PT2 -154.15158653 0.00007310 +# E+rPT2 -154.13076773 0.00006741 +# ============ ============================= + + N_det = 5577 + N_states = 1 + N_sop = 1234 + + * State 1 + < S^2 > = 3.414405858888858E-011 + E = -153.884236641903 + Variance = 0.978418819305182 + PT norm = 0.290597567507846 + PT2 = -0.267349885879550 + rPT2 = -0.246531088317545 + E+PT2 = -154.151586527783 +/- 7.310108325479980E-005 + E+rPT2 = -154.130767730221 +/- 6.740863027754072E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.572497425034 + Vee = 149.008209351503 + Vecp = 0.000000000000000E+000 + T = 153.811705270891 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3004 -154.15428971 + -0.3442 -154.14656027 + -0.3756 -154.14462782 + -0.3960 -154.14492341 + -0.4079 -154.14593351 + -0.4173 -154.14768429 + -0.4243 -154.15079576 + =========== =================== + +* Number of unique alpha determinants 2346 +* Number of unique beta determinants 2346 + +.. >>>>> [ RES MEM : 1.096745 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.094604 s ] [ CPU TIME: 1886.627036 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11158 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2185280248522758E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8842603879 0.000013 0.238E-01 + 2 -153.9476500286 0.000004 0.285E-02 + 3 -153.9488597202 0.000010 0.293E-03 + 4 -153.9491759009 0.000002 0.320E-04 + 5 -153.9492269392 0.000000 0.184E-05 + 6 -153.9492299120 0.000000 0.137E-06 + 7 -153.9492301264 0.000000 0.707E-08 + 8 -153.9492301377 0.000000 0.229E-09 + 9 -153.9492301381 0.000000 0.989E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.109478 GB ] [ VIRT MEM : 7.974987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.300536 s ] [ CPU TIME: 1901.413446 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.106159 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.301387 s ] [ CPU TIME: 1901.476322 s ] <<<<< .. + +* Energy of state 1 -153.9492301381099 +* S^2 of state 1 0.2803544790160005E-10 +* Saved determinants 11158 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.107807 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.065450 s ] [ CPU TIME: 1933.967376 s ] <<<<< .. + +* Number of generators 11148 + +.. >>>>> [ RES MEM : 1.107807 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.065740 s ] [ CPU TIME: 1933.988282 s ] <<<<< .. + +* Number of selectors 11148 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -153.9492301381099 + +.. >>>>> [ RES MEM : 1.102520 GB ] [ VIRT MEM : 7.961094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.076019 s ] [ CPU TIME: 1934.715951 s ] <<<<< .. + +* Number of generators 11148 + +.. >>>>> [ RES MEM : 1.102520 GB ] [ VIRT MEM : 7.961094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.076328 s ] [ CPU TIME: 1934.738677 s ] <<<<< .. + +* Number of selectors 11148 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 +* Number of tasks 11497 +* Number of fragmented tasks 349 +* Number of threads for PT2 72 +* Memory (Gb) 0.1243553085625172 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1480986469 0.796E-03 0.7934061380 0.0573180272 4.5722 + 22 -154.1491550035 0.224E-03 0.7993962318 0.0574819286 5.7253 +========== ================= =========== =============== =============== ================= + n_d = 11158 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.233353 GB ] [ VIRT MEM : 8.087181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.440916 s ] [ CPU TIME: 2380.207210 s ] <<<<< .. + +* Number of generators 11148 + +.. >>>>> [ RES MEM : 1.233353 GB ] [ VIRT MEM : 8.087181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.441227 s ] [ CPU TIME: 2380.229923 s ] <<<<< .. + +* Number of selectors 11148 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6499999778544395 + +Summary at N_det = 11158 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.94923014 +# PT2 -0.19991258 0.00022901 +# rPT2 -0.18904631 0.00021656 +# +# E+PT2 -154.14914272 0.00022901 +# E+rPT2 -154.13827645 0.00021656 +# ============ ============================= + + N_det = 11158 + N_states = 1 + N_sop = 2343 + + * State 1 + < S^2 > = 2.803544790160005E-011 + E = -153.949230138110 + Variance = 0.799434252020849 + PT norm = 0.239748600071259 + PT2 = -0.199912581507894 + rPT2 = -0.189046314438534 + E+PT2 = -154.149142719618 +/- 2.290107461855485E-004 + E+rPT2 = -154.138276452548 +/- 2.165628456530476E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.522418212861 + Vee = 148.864117189067 + Vecp = 0.000000000000000E+000 + T = 153.840724724947 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2465 -154.16296988 + -0.3004 -154.15946971 + -0.3442 -154.15440167 + -0.3756 -154.15196581 + -0.3960 -154.15121125 + -0.4079 -154.15124661 + -0.4173 -154.15191403 + =========== =================== + +* Number of unique alpha determinants 4123 +* Number of unique beta determinants 4123 + +.. >>>>> [ RES MEM : 1.236073 GB ] [ VIRT MEM : 8.083275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.628061 s ] [ CPU TIME: 2393.157189 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 22320 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4190541803836823E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9492395554 0.000005 0.195E-01 + 2 -154.0100978104 0.000002 0.142E-02 + 3 -154.0108842406 0.000001 0.142E-03 + 4 -154.0110445960 0.000000 0.103E-04 + 5 -154.0110619282 0.000000 0.560E-06 + 6 -154.0110628040 0.000000 0.401E-07 + 7 -154.0110628706 0.000000 0.191E-08 + 8 -154.0110628740 0.000000 0.645E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.259666 GB ] [ VIRT MEM : 8.109840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.302626 s ] [ CPU TIME: 2440.912185 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.250835 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.304358 s ] [ CPU TIME: 2441.035522 s ] <<<<< .. + +* Energy of state 1 -154.0110628739567 +* S^2 of state 1 0.6644450832357911E-10 +* Saved determinants 22320 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.255676 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.853259 s ] [ CPU TIME: 2468.962900 s ] <<<<< .. + +* Number of generators 22301 + +.. >>>>> [ RES MEM : 1.255676 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.853663 s ] [ CPU TIME: 2468.991619 s ] <<<<< .. + +* Number of selectors 22301 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0110628739567 + +.. >>>>> [ RES MEM : 1.244728 GB ] [ VIRT MEM : 8.083103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.868716 s ] [ CPU TIME: 2470.042470 s ] <<<<< .. + +* Number of generators 22301 + +.. >>>>> [ RES MEM : 1.244728 GB ] [ VIRT MEM : 8.083103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.869052 s ] [ CPU TIME: 2470.066585 s ] <<<<< .. + +* Number of selectors 22301 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 23153 +* Number of fragmented tasks 426 +* Number of threads for PT2 72 +* Memory (Gb) 0.2452811310812831 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1502526432 0.157E-02 0.6034997977 0.0367693784 6.2929 + 18 -154.1508233130 0.328E-03 0.6072272474 0.0368847534 7.7739 + 20 -154.1508546068 0.283E-03 0.6075705026 0.0368801282 9.1434 + 28 -154.1508652735 0.260E-03 0.6080545400 0.0368657021 10.2838 +========== ================= =========== =============== =============== ================= + n_d = 22320 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.554039 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.028915 s ] [ CPU TIME: 3329.873086 s ] <<<<< .. + +* Number of generators 22301 + +.. >>>>> [ RES MEM : 1.554039 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.029252 s ] [ CPU TIME: 3329.897871 s ] <<<<< .. + +* Number of selectors 22301 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7540349519021307 + +Summary at N_det = 22320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.01106287 +# PT2 -0.13965679 0.00024874 +# rPT2 -0.13469345 0.00023990 +# +# E+PT2 -154.15071967 0.00024874 +# E+rPT2 -154.14575633 0.00023990 +# ============ ============================= + + N_det = 22320 + N_states = 1 + N_sop = 4543 + + * State 1 + < S^2 > = 6.644450832357911E-011 + E = -154.011062873957 + Variance = 0.607045189544198 + PT norm = 0.191961354443866 + PT2 = -0.139656793876915 + rPT2 = -0.134693453058703 + E+PT2 = -154.150719667834 +/- 2.487425572177004E-004 + E+rPT2 = -154.145756327015 +/- 2.399023565143024E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.559743088378 + Vee = 148.790559979563 + Vecp = 0.000000000000000E+000 + T = 153.889774074121 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1890 -154.16429243 + -0.2465 -154.16373673 + -0.3004 -154.16176471 + -0.3442 -154.15852429 + -0.3756 -154.15653511 + -0.3960 -154.15563685 + -0.4079 -154.15535901 + =========== =================== + +* Number of unique alpha determinants 7774 +* Number of unique beta determinants 7774 + +.. >>>>> [ RES MEM : 1.558792 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.339944 s ] [ CPU TIME: 3351.779677 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 44645 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.8229852840304375E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0110638116 0.000000 0.134E-01 + 2 -154.0536992421 0.000001 0.440E-03 + 3 -154.0541164202 0.000000 0.662E-04 + 4 -154.0541716390 0.000000 0.219E-05 + 5 -154.0541749430 0.000000 0.137E-06 + 6 -154.0541751971 0.000000 0.102E-07 + 7 -154.0541752148 0.000000 0.507E-09 + 8 -154.0541752157 0.000000 0.255E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.597790 GB ] [ VIRT MEM : 8.421955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.900451 s ] [ CPU TIME: 3463.571544 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.580025 GB ] [ VIRT MEM : 8.391674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.903066 s ] [ CPU TIME: 3463.760086 s ] <<<<< .. + +* Energy of state 1 -154.0541752156686 +* S^2 of state 1 0.3114210328248708E-10 +* Saved determinants 44645 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.563019 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.838030 s ] [ CPU TIME: 3509.786901 s ] <<<<< .. + +* Number of generators 44576 + +.. >>>>> [ RES MEM : 1.563019 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.838423 s ] [ CPU TIME: 3509.815926 s ] <<<<< .. + +* Number of selectors 44576 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -154.0541752156686 + +.. >>>>> [ RES MEM : 1.562107 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.854369 s ] [ CPU TIME: 3510.960261 s ] <<<<< .. + +* Number of generators 44576 + +.. >>>>> [ RES MEM : 1.562107 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.854726 s ] [ CPU TIME: 3510.986368 s ] <<<<< .. + +* Number of selectors 44576 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 53211 +* Number of fragmented tasks 7132 +* Number of threads for PT2 72 +* Memory (Gb) 0.4871425610780716 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1533308339 0.205E-02 0.4717320302 0.0235446301 7.6851 + 8 -154.1544062539 0.712E-03 0.4772882952 0.0237872563 8.8484 + 12 -154.1542214364 0.519E-03 0.4747941407 0.0237865472 10.1738 + 15 -154.1540229911 0.440E-03 0.4738563092 0.0237412762 11.3734 + 19 -154.1540676350 0.371E-03 0.4746801255 0.0237242500 14.4174 + 27 -154.1543591881 0.282E-03 0.4767439749 0.0237605302 16.1495 + 29 -154.1543527241 0.266E-03 0.4768812448 0.0237543508 17.3648 + 32 -154.1544165093 0.265E-03 0.4770982623 0.0237706946 18.9181 + 34 -154.1544557479 0.259E-03 0.4775190342 0.0237713541 21.0478 + 42 -154.1543107511 0.226E-03 0.4760861870 0.0237695251 22.4986 + 47 -154.1543075743 0.177E-03 0.4761907368 0.0237645196 24.2006 + 48 -154.1543413833 0.176E-03 0.4765349523 0.0237668424 25.8820 + 50 -154.1543861017 0.166E-03 0.4768183527 0.0237750715 26.9291 +========== ================= =========== =============== =============== ================= + n_d = 44645 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.845497 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.971057 s ] [ CPU TIME: 5430.511467 s ] <<<<< .. + +* Number of generators 44576 + +.. >>>>> [ RES MEM : 1.845497 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.971448 s ] [ CPU TIME: 5430.540471 s ] <<<<< .. + +* Number of selectors 44576 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8232287135568931 + +Summary at N_det = 44645 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.05417522 +# PT2 -0.10025199 0.00016740 +# rPT2 -0.09792321 0.00016351 +# +# E+PT2 -154.15442720 0.00016740 +# E+rPT2 -154.15209842 0.00016351 +# ============ ============================= + + N_det = 44645 + N_states = 1 + N_sop = 8833 + + * State 1 + < S^2 > = 3.114210328248708E-011 + E = -154.054175215669 + Variance = 0.477044808361099 + PT norm = 0.154213122609797 + PT2 = -0.100251986929561 + rPT2 = -9.792320783272503E-002 + E+PT2 = -154.154427202598 +/- 1.673953042655646E-004 + E+rPT2 = -154.152098423501 +/- 1.635068358429284E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.622143423209 + Vee = 148.761721390877 + Vecp = 0.000000000000000E+000 + T = 153.937900655925 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1347 -154.16898812 + -0.1890 -154.16654714 + -0.2465 -154.16546287 + -0.3004 -154.16383752 + -0.3442 -154.16140951 + -0.3756 -154.15976327 + -0.3960 -154.15890055 + =========== =================== + +* Number of unique alpha determinants 15829 +* Number of unique beta determinants 15829 + +.. >>>>> [ RES MEM : 1.849022 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.601214 s ] [ CPU TIME: 5475.571714 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 89313 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1653330996632576 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0541756611 0.000000 0.577E-02 + 2 -154.0722529616 0.000001 0.728E-03 + 3 -154.0727486125 0.000000 0.848E-04 + 4 -154.0729543156 0.000000 0.649E-04 + 5 -154.0730228759 0.000000 0.529E-05 + 6 -154.0730306912 0.000000 0.373E-06 + 7 -154.0730314432 0.000000 0.288E-07 + 8 -154.0730314939 0.000000 0.142E-08 + 9 -154.0730314965 0.000000 0.707E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.910175 GB ] [ VIRT MEM : 8.663288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.990509 s ] [ CPU TIME: 5790.804270 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.830318 GB ] [ VIRT MEM : 8.563179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.001135 s ] [ CPU TIME: 5791.568095 s ] <<<<< .. + +* Energy of state 1 -154.0730314965049 +* S^2 of state 1 0.1537711441649799E-09 +* Saved determinants 89313 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.836559 GB ] [ VIRT MEM : 8.565266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.319652 s ] [ CPU TIME: 5846.702291 s ] <<<<< .. + +* Number of generators 88633 + +.. >>>>> [ RES MEM : 1.836559 GB ] [ VIRT MEM : 8.565266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.320157 s ] [ CPU TIME: 5846.739448 s ] <<<<< .. + +* Number of selectors 88633 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -154.0730314965049 + +.. >>>>> [ RES MEM : 1.845490 GB ] [ VIRT MEM : 8.571976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.357508 s ] [ CPU TIME: 5849.421112 s ] <<<<< .. + +* Number of generators 88633 + +.. >>>>> [ RES MEM : 1.845490 GB ] [ VIRT MEM : 8.571976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.358007 s ] [ CPU TIME: 5849.457311 s ] <<<<< .. + +* Number of selectors 88633 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 109009 +* Number of fragmented tasks 8562 +* Number of threads for PT2 72 +* Memory (Gb) 0.9710465293750167 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1616969220 0.556E-03 0.4492765826 0.0194789817 7.4572 + 4 -154.1610280465 0.953E-03 0.4439024149 0.0194066204 9.8921 + 5 -154.1598877091 0.132E-02 0.4372034754 0.0191863561 11.3391 + 8 -154.1603139529 0.873E-03 0.4404351420 0.0192023337 13.2181 + 11 -154.1602803204 0.583E-03 0.4400642241 0.0191927282 14.6931 + 13 -154.1601152562 0.536E-03 0.4381798516 0.0192044611 16.0838 + 15 -154.1603682409 0.500E-03 0.4396803578 0.0192513616 18.3831 + 19 -154.1600058130 0.490E-03 0.4379344088 0.0191754478 20.5681 + 23 -154.1598925990 0.439E-03 0.4370487589 0.0191652513 22.0301 + 24 -154.1599590704 0.426E-03 0.4375051599 0.0191732312 23.1691 + 27 -154.1599400507 0.386E-03 0.4373153993 0.0191757795 24.6735 + 29 -154.1598955315 0.362E-03 0.4366886034 0.0191799236 27.3291 + 33 -154.1599868367 0.337E-03 0.4370423538 0.0192052965 28.5984 + 35 -154.1600168695 0.350E-03 0.4372237037 0.0192108239 32.0673 + 42 -154.1599302276 0.290E-03 0.4368511666 0.0191917428 33.3230 + 43 -154.1599553005 0.284E-03 0.4370536913 0.0191944629 34.4637 + 47 -154.1597928282 0.258E-03 0.4361375721 0.0191647682 35.6661 + 49 -154.1598191770 0.240E-03 0.4362796061 0.0191693568 36.7556 + 52 -154.1598870700 0.227E-03 0.4368498505 0.0191768839 37.8321 + 54 -154.1599429186 0.227E-03 0.4372759348 0.0191824238 38.9061 + 58 -154.1599796917 0.223E-03 0.4377419448 0.0191779999 41.1671 + 67 -154.1600886745 0.194E-03 0.4385064730 0.0191931995 42.2791 + 71 -154.1599636098 0.183E-03 0.4376352603 0.0191754718 43.7501 + 74 -154.1599888021 0.176E-03 0.4377704575 0.0191807008 45.3649 + 78 -154.1599887971 0.162E-03 0.4375883934 0.0191870954 46.6761 + 80 -154.1600373814 0.162E-03 0.4378820624 0.0191962271 48.3352 + 89 -154.1600412742 0.153E-03 0.4376611328 0.0192026089 49.6233 +========== ================= =========== =============== =============== ================= + n_d = 89313 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.491508 GB ] [ VIRT MEM : 9.095402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.326863 s ] [ CPU TIME: 9396.419187 s ] <<<<< .. + +* Number of generators 88633 + +.. >>>>> [ RES MEM : 2.491508 GB ] [ VIRT MEM : 9.095402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.327357 s ] [ CPU TIME: 9396.455026 s ] <<<<< .. + +* Number of selectors 88633 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8476229235105295 + +Summary at N_det = 89313 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.07303150 +# PT2 -0.08700978 0.00015280 +# rPT2 -0.08537044 0.00014992 +# +# E+PT2 -154.16004127 0.00015280 +# E+rPT2 -154.15840194 0.00014992 +# ============ ============================= + + N_det = 89313 + N_states = 1 + N_sop = 15666 + + * State 1 + < S^2 > = 1.537711441649799E-010 + E = -154.073031496505 + Variance = 0.437661132798007 + PT norm = 0.138573478408656 + PT2 = -8.700977769919532E-002 + rPT2 = -8.537044247908934E-002 + E+PT2 = -154.160041274204 +/- 1.527970036554254E-004 + E+rPT2 = -154.158401938984 +/- 1.499181834096714E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.646574926293 + Vee = 148.746957292058 + Vecp = 0.000000000000000E+000 + T = 153.958239976993 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0979 -154.20127169 + -0.1347 -154.17725231 + -0.1890 -154.17153702 + -0.2465 -154.16925670 + -0.3004 -154.16727194 + -0.3442 -154.16495110 + -0.3756 -154.16335312 + =========== =================== + +* Number of unique beta determinants 29681 +* Number of unique alpha determinants 29681 + +.. >>>>> [ RES MEM : 2.479404 GB ] [ VIRT MEM : 9.081299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.686040 s ] [ CPU TIME: 9493.308833 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 178627 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3247025832533836 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0730315557 0.000000 0.268E-02 + 2 -154.0815227012 0.000000 0.135E-02 + 3 -154.0823310624 0.000000 0.281E-03 + 4 -154.0833714900 0.000002 0.301E-03 + 5 -154.0839781565 0.000000 0.660E-04 + 6 -154.0841161297 0.000000 0.111E-04 + 7 -154.0841412938 0.000000 0.113E-05 + 8 -154.0841434897 0.000000 0.678E-07 + 9 -154.0841436224 0.000000 0.426E-08 + 10 -154.0841436299 0.000000 0.229E-09 + 11 -154.0841436304 0.000000 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.674507 GB ] [ VIRT MEM : 9.301064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.234909 s ] [ CPU TIME: 10305.083947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.578880 GB ] [ VIRT MEM : 9.180939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.253191 s ] [ CPU TIME: 10306.398367 s ] <<<<< .. + +* Energy of state 1 -154.0841436303676 +* S^2 of state 1 0.4410677531158352E-10 +* Saved determinants 178627 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.480465 GB ] [ VIRT MEM : 9.079140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.683046 s ] [ CPU TIME: 10379.001311 s ] <<<<< .. + +* Number of generators 176546 + +.. >>>>> [ RES MEM : 2.480465 GB ] [ VIRT MEM : 9.079140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.683751 s ] [ CPU TIME: 10379.052317 s ] <<<<< .. + +* Number of selectors 176546 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* PT2 Energy denominator -154.0841436303676 + +.. >>>>> [ RES MEM : 2.490685 GB ] [ VIRT MEM : 9.089367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.759560 s ] [ CPU TIME: 10384.494999 s ] <<<<< .. + +* Number of generators 176546 + +.. >>>>> [ RES MEM : 2.490685 GB ] [ VIRT MEM : 9.089367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.760332 s ] [ CPU TIME: 10384.551999 s ] <<<<< .. + +* Number of selectors 176546 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 +* Number of tasks 217599 +* Number of fragmented tasks 10735 +* Number of threads for PT2 72 +* Memory (Gb) 1.938648124858737 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1674017591 0.214E-02 0.4244816283 0.0180432623 13.0598 + 4 -154.1674299404 0.135E-02 0.4251816766 0.0180232223 15.2175 + 6 -154.1669751750 0.785E-03 0.4241327507 0.0178711452 16.5945 + 7 -154.1677760674 0.106E-02 0.4299921781 0.0179965426 19.2053 + 9 -154.1672007294 0.909E-03 0.4256375986 0.0179223375 25.3080 + 15 -154.1672949170 0.766E-03 0.4257580329 0.0179615853 28.4875 + 19 -154.1675379017 0.635E-03 0.4263753407 0.0180278007 31.0429 + 20 -154.1675770660 0.603E-03 0.4263739414 0.0180424922 32.5565 + 22 -154.1676789487 0.551E-03 0.4273645968 0.0180509014 33.6565 + 25 -154.1677345799 0.475E-03 0.4277841151 0.0180543548 35.7133 + 27 -154.1678211470 0.436E-03 0.4278650941 0.0180841711 37.5199 + 29 -154.1677789918 0.409E-03 0.4275155860 0.0180827597 39.0705 + 30 -154.1678864810 0.410E-03 0.4281327102 0.0181007628 40.8715 + 33 -154.1679564763 0.360E-03 0.4286822538 0.0181111661 43.1278 + 36 -154.1678674631 0.341E-03 0.4283542067 0.0180933130 44.6525 + 37 -154.1678226455 0.343E-03 0.4280948273 0.0180830279 46.0295 + 40 -154.1678473162 0.321E-03 0.4282466815 0.0180868559 47.7875 + 43 -154.1678934328 0.297E-03 0.4284864625 0.0180960023 50.8448 + 47 -154.1678790889 0.281E-03 0.4283365889 0.0180945541 53.2455 + 48 -154.1679782238 0.259E-03 0.4290440210 0.0181062222 54.8764 + 51 -154.1679922903 0.247E-03 0.4294785684 0.0181004019 56.8053 + 58 -154.1680459252 0.236E-03 0.4296924910 0.0181102380 58.4216 + 62 -154.1680585212 0.222E-03 0.4297608462 0.0181134464 59.4394 + 63 -154.1681352931 0.232E-03 0.4302320753 0.0181270487 61.1866 + 68 -154.1681439836 0.220E-03 0.4303190149 0.0181299377 62.5790 + 69 -154.1681458146 0.216E-03 0.4303181850 0.0181307033 64.3955 + 73 -154.1680922394 0.206E-03 0.4298963801 0.0181260274 65.4510 + 76 -154.1681534655 0.201E-03 0.4303034982 0.0181359797 67.1545 + 80 -154.1681962158 0.196E-03 0.4305459846 0.0181447128 68.5645 + 82 -154.1681539282 0.195E-03 0.4301659452 0.0181430974 70.5483 + 87 -154.1681056944 0.187E-03 0.4296419027 0.0181409724 72.0141 + 92 -154.1680166369 0.184E-03 0.4291039283 0.0181249134 73.5405 + 95 -154.1680451050 0.177E-03 0.4293988033 0.0181273547 75.6795 + 101 -154.1680776685 0.166E-03 0.4295790874 0.0181322801 77.1455 + 104 -154.1681062700 0.163E-03 0.4296169767 0.0181420123 79.5794 + 111 -154.1681568748 0.155E-03 0.4298008498 0.0181562667 80.9235 + 115 -154.1681637486 0.152E-03 0.4298865361 0.0181557986 83.0314 +========== ================= =========== =============== =============== ================= + n_d = 178627 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.046444 GB ] [ VIRT MEM : 9.463009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.892772 s ] [ CPU TIME: 16351.766928 s ] <<<<< .. + +* Number of generators 176546 + +.. >>>>> [ RES MEM : 3.046444 GB ] [ VIRT MEM : 9.463009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.893459 s ] [ CPU TIME: 16351.816472 s ] <<<<< .. + +* Number of selectors 176546 +* Number of comb teeth 100 +* pt2_n_tasks_max 18 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8549659966214268 + +Summary at N_det = 178627 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08414363 +# PT2 -0.08393960 0.00014368 +# rPT2 -0.08244357 0.00014111 +# +# E+PT2 -154.16808323 0.00014368 +# E+rPT2 -154.16658720 0.00014111 +# ============ ============================= + + N_det = 178627 + N_states = 1 + N_sop = 25679 + + * State 1 + < S^2 > = 4.410677531158352E-011 + E = -154.084143630368 + Variance = 0.429297697507768 + PT norm = 0.134707607745604 + PT2 = -8.393960237717300E-002 + rPT2 = -8.244356985081211E-002 + E+PT2 = -154.168083232745 +/- 1.436750929114797E-004 + E+rPT2 = -154.166587200218 +/- 1.411144111100854E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.636797830079 + Vee = 148.722566757690 + Vecp = 0.000000000000000E+000 + T = 153.961741281284 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0854 -154.39714802 + -0.0979 -154.23049467 + -0.1347 -154.18858582 + -0.1890 -154.17868552 + -0.2465 -154.17485165 + -0.3004 -154.17219359 + -0.3442 -154.16965292 + =========== =================== + +* Number of unique beta determinants 54873 +* Number of unique alpha determinants 54873 + +.. >>>>> [ RES MEM : 3.093689 GB ] [ VIRT MEM : 9.510483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.679446 s ] [ CPU TIME: 16550.849190 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 357258 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.6360246911644936 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0841438499 0.000000 0.270E-02 + 2 -154.0932039347 0.000000 0.127E-02 + 3 -154.0940487295 0.000001 0.320E-03 + 4 -154.0958134508 0.000003 0.728E-03 + 5 -154.0974491262 0.000001 0.192E-03 + 6 -154.0978636557 0.000000 0.382E-04 + 7 -154.0979447233 0.000000 0.541E-05 + 8 -154.0979565834 0.000000 0.555E-06 + 9 -154.0979576632 0.000000 0.440E-07 + 10 -154.0979577469 0.000000 0.305E-08 + 11 -154.0979577531 0.000000 0.343E-09 + 12 -154.0979577537 0.000000 0.343E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.211914 GB ] [ VIRT MEM : 9.656799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.185626 s ] [ CPU TIME: 18641.135600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.844772 GB ] [ VIRT MEM : 9.256397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.234723 s ] [ CPU TIME: 18644.662489 s ] <<<<< .. + +* Energy of state 1 -154.0979577536921 +* S^2 of state 1 0.9390875280317809E-10 +* Saved determinants 357258 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.844288 GB ] [ VIRT MEM : 9.252487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.781705 s ] [ CPU TIME: 18743.677809 s ] <<<<< .. + +* Number of generators 352644 + +.. >>>>> [ RES MEM : 2.844288 GB ] [ VIRT MEM : 9.252487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.782766 s ] [ CPU TIME: 18743.753591 s ] <<<<< .. + +* Number of selectors 352644 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* PT2 Energy denominator -154.0979577536921 + +.. >>>>> [ RES MEM : 2.884350 GB ] [ VIRT MEM : 9.293205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.037668 s ] [ CPU TIME: 18761.806598 s ] <<<<< .. + +* Number of generators 352644 + +.. >>>>> [ RES MEM : 2.884350 GB ] [ VIRT MEM : 9.293205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.038739 s ] [ CPU TIME: 18761.883027 s ] <<<<< .. + +* Number of selectors 352644 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 +* Number of tasks 458104 +* Number of fragmented tasks 15800 +* Number of threads for PT2 72 +* Memory (Gb) 3.873891092389822 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1781828035 0.129E-02 0.4168811693 0.0170149048 24.1246 + 4 -154.1774903319 0.113E-02 0.4123204991 0.0168875670 26.2207 + 6 -154.1784802864 0.103E-02 0.4191244054 0.0170186088 28.5335 + 7 -154.1785581301 0.866E-03 0.4192461801 0.0170378481 32.0558 + 8 -154.1783207383 0.772E-03 0.4166440568 0.0170375520 35.2044 + 9 -154.1786326479 0.750E-03 0.4187303466 0.0170789498 38.6417 + 11 -154.1787700816 0.619E-03 0.4203457350 0.0170730157 39.7966 + 12 -154.1786578123 0.575E-03 0.4195807358 0.0170577071 41.1395 + 14 -154.1786492478 0.488E-03 0.4191959624 0.0170620820 43.1470 + 15 -154.1786079324 0.456E-03 0.4190781996 0.0170491013 47.0516 + 18 -154.1786627889 0.398E-03 0.4195098888 0.0170486702 48.2895 + 19 -154.1786958965 0.378E-03 0.4198708909 0.0170440548 51.0205 + 20 -154.1787310889 0.353E-03 0.4206656161 0.0170317451 54.3085 + 22 -154.1788304028 0.370E-03 0.4209373928 0.0170607818 57.4055 + 26 -154.1788580561 0.347E-03 0.4215557814 0.0170504570 58.7956 + 27 -154.1789938449 0.361E-03 0.4224250682 0.0170701821 62.8575 + 28 -154.1787772457 0.409E-03 0.4209316810 0.0170393713 64.7190 + 29 -154.1786421305 0.418E-03 0.4200978304 0.0170173348 67.3595 + 30 -154.1786255083 0.404E-03 0.4198784811 0.0170197254 69.3836 + 32 -154.1785423458 0.384E-03 0.4194985788 0.0170027111 70.3906 + 33 -154.1784482562 0.384E-03 0.4189038073 0.0169891507 72.5135 + 34 -154.1783374955 0.389E-03 0.4182464262 0.0169698975 74.5185 + 36 -154.1783429496 0.368E-03 0.4181465111 0.0169728850 76.0624 + 38 -154.1782530185 0.351E-03 0.4172194130 0.0169719335 77.8585 + 41 -154.1781560629 0.331E-03 0.4166220100 0.0169573511 82.4099 + 42 -154.1780897393 0.326E-03 0.4161848698 0.0169472251 84.0015 + 43 -154.1780550023 0.320E-03 0.4159487117 0.0169426276 86.2635 + 48 -154.1781408051 0.288E-03 0.4161382542 0.0169668641 89.0535 + 49 -154.1782087076 0.286E-03 0.4168253368 0.0169695438 91.4785 + 50 -154.1782294944 0.281E-03 0.4170420357 0.0169705793 93.9275 + 54 -154.1781742912 0.269E-03 0.4165336828 0.0169702255 95.8755 + 56 -154.1781425343 0.264E-03 0.4162846819 0.0169683815 97.3035 + 58 -154.1781530881 0.273E-03 0.4163119762 0.0169709993 99.1785 + 61 -154.1780891165 0.284E-03 0.4160775847 0.0169532294 101.8348 + 67 -154.1781078252 0.260E-03 0.4161344215 0.0169596710 105.6225 + 70 -154.1780204331 0.262E-03 0.4157310164 0.0169415249 107.2315 + 73 -154.1779554913 0.255E-03 0.4153711169 0.0169274271 108.5874 + 74 -154.1779200347 0.254E-03 0.4151361031 0.0169216854 111.9656 + 77 -154.1779928321 0.242E-03 0.4157438687 0.0169305345 113.9885 + 80 -154.1780187196 0.235E-03 0.4159381087 0.0169337781 115.4945 + 81 -154.1780586619 0.235E-03 0.4162791350 0.0169377985 117.1065 + 84 -154.1780825317 0.230E-03 0.4165009908 0.0169403863 118.9636 + 87 -154.1781007187 0.216E-03 0.4165854820 0.0169452042 123.0185 + 91 -154.1781322543 0.213E-03 0.4170146083 0.0169428641 125.7583 + 96 -154.1781512570 0.200E-03 0.4172781759 0.0169418708 128.6615 + 97 -154.1781710760 0.199E-03 0.4174498211 0.0169434570 129.7075 + 101 -154.1781736539 0.193E-03 0.4176749378 0.0169374539 131.1845 + 103 -154.1781440925 0.190E-03 0.4174688776 0.0169335394 132.3865 + 107 -154.1780351402 0.183E-03 0.4168148388 0.0169147735 133.6147 + 109 -154.1780876155 0.184E-03 0.4171367093 0.0169238434 134.6235 + 112 -154.1780913569 0.184E-03 0.4171489416 0.0169242839 136.2785 + 113 -154.1780718812 0.183E-03 0.4169933975 0.0169217799 139.0867 + 114 -154.1780848728 0.182E-03 0.4170893186 0.0169237800 140.6715 + 120 -154.1780356007 0.174E-03 0.4167490122 0.0169180488 142.2245 + 123 -154.1780754742 0.175E-03 0.4169099893 0.0169270905 144.6007 + 125 -154.1780973361 0.172E-03 0.4169996031 0.0169321268 147.4725 + 128 -154.1780839791 0.168E-03 0.4169775732 0.0169274663 149.4400 + 129 -154.1780839697 0.167E-03 0.4169799796 0.0169272723 150.4566 + 135 -154.1780649969 0.165E-03 0.4168075571 0.0169250780 152.3526 + 137 -154.1780779569 0.163E-03 0.4168640922 0.0169277715 153.9345 + 139 -154.1780523947 0.162E-03 0.4166688215 0.0169248468 156.2085 + 143 -154.1780326627 0.160E-03 0.4165224277 0.0169220411 157.6665 + 144 -154.1780448735 0.159E-03 0.4166469324 0.0169226236 159.9494 + 147 -154.1780217595 0.157E-03 0.4164930631 0.0169188287 161.0254 + 154 -154.1779748244 0.141E-03 0.4162856086 0.0169100594 163.0696 + 155 -154.1779789007 0.140E-03 0.4163506587 0.0169096024 167.2169 + 156 -154.1779788701 0.139E-03 0.4163384616 0.0169101403 168.5617 +========== ================= =========== =============== =============== ================= + n_d = 357258 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.091137 GB ] [ VIRT MEM : 9.459629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444.061089 s ] [ CPU TIME: 30825.842892 s ] <<<<< .. + +* Number of generators 352644 + +.. >>>>> [ RES MEM : 3.091137 GB ] [ VIRT MEM : 9.459629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 444.062171 s ] [ CPU TIME: 30825.921251 s ] <<<<< .. + +* Number of selectors 352644 +* Number of comb teeth 100 +* pt2_n_tasks_max 36 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8639775593523474 + +Summary at N_det = 357258 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.09795775 +# PT2 -0.08001999 0.00013759 +# rPT2 -0.07868939 0.00013530 +# +# E+PT2 -154.17797774 0.00013759 +# E+rPT2 -154.17664714 0.00013530 +# ============ ============================= + + N_det = 357258 + N_states = 1 + N_sop = 40644 + + * State 1 + < S^2 > = 9.390875280317809E-011 + E = -154.097957753692 + Variance = 0.416342840003901 + PT norm = 0.130036572610096 + PT2 = -8.001998645092159E-002 + rPT2 = -7.868938744993197E-002 + E+PT2 = -154.177977740143 +/- 1.375882559658133E-004 + E+rPT2 = -154.176647141142 +/- 1.353003925949753E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.625353246121 + Vee = 148.691601203390 + Vecp = 0.000000000000000E+000 + T = 153.967448128301 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0824 -154.38750812 + -0.0854 -154.39140877 + -0.0979 -154.26241529 + -0.1347 -154.20225094 + -0.1890 -154.18737596 + -0.2465 -154.18173083 + -0.3004 -154.17824238 + =========== =================== + +* Number of unique beta determinants 99132 +* Number of unique alpha determinants 99132 + +.. >>>>> [ RES MEM : 3.342094 GB ] [ VIRT MEM : 9.669971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 451.080474 s ] [ CPU TIME: 31323.637195 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 714544 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.240606535226107 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0979577910 0.000000 0.264E-02 + 2 -154.1072435504 0.000000 0.570E-03 + 3 -154.1076893355 0.000001 0.134E-03 + 4 -154.1081085438 0.000001 0.149E-03 + 5 -154.1085032715 0.000000 0.717E-04 + 6 -154.1087902240 0.000001 0.388E-04 + 7 -154.1088737546 0.000000 0.490E-05 + 8 -154.1088840284 0.000000 0.729E-06 + 9 -154.1088855010 0.000000 0.787E-07 + 10 -154.1088856611 0.000000 0.616E-08 + 11 -154.1088856741 0.000000 0.458E-09 + 12 -154.1088856751 0.000000 0.385E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.070164 GB ] [ VIRT MEM : 10.462269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.186485 s ] [ CPU TIME: 36900.508358 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.335606 GB ] [ VIRT MEM : 9.662453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.266750 s ] [ CPU TIME: 36904.982875 s ] <<<<< .. + +* Energy of state 1 -154.1088856750744 +* S^2 of state 1 0.3473159189341293E-10 +* Saved determinants 714544 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.337456 GB ] [ VIRT MEM : 9.660580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.899542 s ] [ CPU TIME: 37057.981642 s ] <<<<< .. + +* Number of generators 703882 + +.. >>>>> [ RES MEM : 3.337456 GB ] [ VIRT MEM : 9.660580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.901400 s ] [ CPU TIME: 37058.114597 s ] <<<<< .. + +* Number of selectors 703882 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* PT2 Energy denominator -154.1088856750744 + +.. >>>>> [ RES MEM : 3.432308 GB ] [ VIRT MEM : 9.756046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.485315 s ] [ CPU TIME: 37099.470175 s ] <<<<< .. + +* Number of generators 703882 + +.. >>>>> [ RES MEM : 3.432308 GB ] [ VIRT MEM : 9.756046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.488983 s ] [ CPU TIME: 37099.730705 s ] <<<<< .. + +* Number of selectors 703882 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 +* Number of tasks 902178 +* Number of fragmented tasks 19247 +* Number of threads for PT2 72 +* Memory (Gb) 7.744573586210609 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1832398233 0.625E-03 0.3972527241 0.0151619748 45.7160 + 4 -154.1837488194 0.700E-03 0.4009232290 0.0152288427 52.0775 + 6 -154.1841004069 0.107E-02 0.4036464890 0.0152738343 61.2829 + 7 -154.1839431125 0.912E-03 0.4041889226 0.0151984220 67.4869 + 9 -154.1833581642 0.836E-03 0.4006441081 0.0150974290 71.2310 + 10 -154.1830314615 0.817E-03 0.3982499090 0.0150511556 76.1309 + 12 -154.1828560594 0.684E-03 0.3975703131 0.0149985633 85.2150 + 14 -154.1827161119 0.588E-03 0.3960624015 0.0149942875 89.4879 + 15 -154.1828003239 0.553E-03 0.3963222120 0.0150198086 94.8819 + 17 -154.1827211680 0.506E-03 0.3959369141 0.0150067627 98.1334 + 18 -154.1827780660 0.480E-03 0.3964826747 0.0150105815 101.5086 + 19 -154.1827916801 0.454E-03 0.3968199471 0.0150090501 107.0504 + 22 -154.1827265651 0.411E-03 0.3967969527 0.0149867567 109.8617 + 23 -154.1826446623 0.402E-03 0.3960965279 0.0149805529 113.1216 + 24 -154.1826108228 0.386E-03 0.3956790308 0.0149820808 115.3852 + 27 -154.1823986338 0.400E-03 0.3944851796 0.0149427907 124.1769 + 28 -154.1823564458 0.371E-03 0.3941492926 0.0149370992 127.8629 + 29 -154.1823178044 0.360E-03 0.3939252936 0.0149286022 134.3899 + 32 -154.1822692486 0.329E-03 0.3934236319 0.0149256453 136.1095 + 33 -154.1822805481 0.319E-03 0.3933658822 0.0149308498 144.0059 + 34 -154.1822276577 0.306E-03 0.3932272219 0.0149160254 147.2229 + 37 -154.1822063812 0.283E-03 0.3928811262 0.0149170186 150.4613 + 39 -154.1822748022 0.273E-03 0.3934636447 0.0149231626 153.1019 + 40 -154.1822211810 0.272E-03 0.3933323483 0.0149077287 156.2159 + 41 -154.1822389125 0.263E-03 0.3935636937 0.0149049030 159.9955 + 42 -154.1821602898 0.268E-03 0.3930969829 0.0148914314 165.5419 + 43 -154.1822068571 0.266E-03 0.3932113938 0.0149048302 170.3119 + 45 -154.1821638732 0.261E-03 0.3931315763 0.0148920140 173.3138 + 47 -154.1821413401 0.273E-03 0.3929382015 0.0148905102 177.8769 + 51 -154.1821859817 0.254E-03 0.3930696865 0.0149018723 181.5529 + 52 -154.1820991414 0.264E-03 0.3924610533 0.0148892298 184.0629 + 54 -154.1821974266 0.271E-03 0.3928939062 0.0149117389 189.1299 + 55 -154.1821887410 0.266E-03 0.3928708355 0.0149096766 195.4709 + 61 -154.1822550204 0.243E-03 0.3930979900 0.0149252523 200.9269 + 68 -154.1822461990 0.220E-03 0.3929539542 0.0149273772 203.1859 + 69 -154.1822218493 0.218E-03 0.3928115905 0.0149231537 209.1519 + 73 -154.1822461683 0.209E-03 0.3928064944 0.0149309346 210.1929 + 74 -154.1822288987 0.207E-03 0.3926547987 0.0149294233 213.2749 + 76 -154.1822034200 0.189E-03 0.3923053829 0.0149310748 214.9309 + 77 -154.1822130520 0.187E-03 0.3923104045 0.0149346638 218.5629 + 78 -154.1822633295 0.192E-03 0.3925720555 0.0149451092 220.2232 + 80 -154.1822317733 0.188E-03 0.3924578621 0.0149374869 231.1889 + 86 -154.1823176440 0.180E-03 0.3931270891 0.0149476990 233.8742 + 87 -154.1823356972 0.179E-03 0.3932598400 0.0149506809 238.6069 + 92 -154.1823110186 0.170E-03 0.3932301963 0.0149425680 243.2355 + 95 -154.1823285411 0.168E-03 0.3933788534 0.0149439798 245.7249 + 96 -154.1823447715 0.167E-03 0.3934184890 0.0149483081 249.5911 + 100 -154.1823812017 0.166E-03 0.3935525010 0.0149562186 251.7822 + 103 -154.1823661161 0.164E-03 0.3935576536 0.0149500322 253.6101 + 104 -154.1823846753 0.164E-03 0.3937046165 0.0149522825 263.3380 + 105 -154.1823965957 0.163E-03 0.3937553417 0.0149552231 264.6199 + 113 -154.1824591262 0.162E-03 0.3942761009 0.0149600139 268.7969 + 114 -154.1824470359 0.161E-03 0.3941837428 0.0149584665 269.9419 + 117 -154.1825250336 0.155E-03 0.3946976679 0.0149712389 273.7759 + 120 -154.1825406903 0.153E-03 0.3947381194 0.0149748351 276.5939 + 123 -154.1825472079 0.150E-03 0.3947802490 0.0149765103 282.3964 + 126 -154.1825868305 0.148E-03 0.3950504128 0.0149817658 284.8749 + 128 -154.1825880706 0.146E-03 0.3949915309 0.0149843156 291.6679 + 129 -154.1825765491 0.145E-03 0.3949327751 0.0149823213 294.8059 + 137 -154.1826443688 0.140E-03 0.3953748209 0.0149935619 300.0426 + 143 -154.1826341086 0.134E-03 0.3952557136 0.0149925385 302.8538 + 147 -154.1826387259 0.130E-03 0.3953051569 0.0149926988 304.7197 + 148 -154.1826314407 0.129E-03 0.3952813668 0.0149909921 307.0830 + 151 -154.1825729388 0.131E-03 0.3948684370 0.0149828273 309.9346 +========== ================= =========== =============== =============== ================= + n_d = 714544 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.327625 GB ] [ VIRT MEM : 9.758392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.310712 s ] [ CPU TIME: 59314.979666 s ] <<<<< .. + +* Number of generators 703882 + +.. >>>>> [ RES MEM : 3.327625 GB ] [ VIRT MEM : 9.758392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 859.312584 s ] [ CPU TIME: 59315.114300 s ] <<<<< .. + +* Number of selectors 703882 +* Number of comb teeth 100 +* pt2_n_tasks_max 71 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8755453267500050 + +Summary at N_det = 714544 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10888568 +# PT2 -0.07368726 0.00013131 +# rPT2 -0.07259952 0.00012937 +# +# E+PT2 -154.18257294 0.00013131 +# E+rPT2 -154.18148519 0.00012937 +# ============ ============================= + + N_det = 714544 + N_states = 1 + N_sop = 61491 + + * State 1 + < S^2 > = 3.473159189341293E-011 + E = -154.108885675074 + Variance = 0.394868436976371 + PT norm = 0.122404359890892 + PT2 = -7.368726368795668E-002 + rPT2 = -7.259951765144804E-002 + E+PT2 = -154.182572938762 +/- 1.313066225650046E-004 + E+rPT2 = -154.181485192726 +/- 1.293683193750903E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.696574262491 + Vee = 148.725730751627 + Vecp = 0.000000000000000E+000 + T = 153.993611675053 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0787 -154.23916134 + -0.0824 -154.28743643 + -0.0854 -154.31407933 + -0.0979 -154.26933786 + -0.1347 -154.21205010 + -0.1890 -154.19418409 + -0.2465 -154.18728997 + =========== =================== + +* Number of unique beta determinants 177876 +* Number of unique alpha determinants 177876 + +.. >>>>> [ RES MEM : 3.542648 GB ] [ VIRT MEM : 10.164845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 878.862267 s ] [ CPU TIME: 60690.944868 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1429149 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.420940075069666 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1088856968 0.000000 0.180E-02 + 2 -154.1156133549 0.000000 0.351E-03 + 3 -154.1158862220 0.000000 0.599E-04 + 4 -154.1160324057 0.000001 0.253E-04 + 5 -154.1160931555 0.000001 0.699E-05 + 6 -154.1161229317 0.000000 0.550E-05 + 7 -154.1161491848 0.000000 0.309E-05 + 8 -154.1161560169 0.000000 0.582E-06 + 9 -154.1161571299 0.000000 0.700E-07 + 10 -154.1161572899 0.000000 0.964E-08 + 11 -154.1161573091 0.000000 0.966E-09 + 12 -154.1161573111 0.000000 0.892E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.344181 GB ] [ VIRT MEM : 11.088932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.258102 s ] [ CPU TIME: 76521.328260 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.874828 GB ] [ VIRT MEM : 9.490776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1117.449914 s ] [ CPU TIME: 76528.692758 s ] <<<<< .. + +* Energy of state 1 -154.1161573110690 +* S^2 of state 1 0.4776416095437165E-10 +* Saved determinants 1429149 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.881691 GB ] [ VIRT MEM : 9.496105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1134.228156 s ] [ CPU TIME: 76788.996645 s ] <<<<< .. + +* Number of generators 1404300 + +.. >>>>> [ RES MEM : 2.881691 GB ] [ VIRT MEM : 9.496105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1134.231569 s ] [ CPU TIME: 76789.238114 s ] <<<<< .. + +* Number of selectors 1404300 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 +* PT2 Energy denominator -154.1161573110690 + +.. >>>>> [ RES MEM : 3.025311 GB ] [ VIRT MEM : 9.640366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1135.122580 s ] [ CPU TIME: 76850.883895 s ] <<<<< .. + +* Number of generators 1404300 + +.. >>>>> [ RES MEM : 3.025311 GB ] [ VIRT MEM : 9.640366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1135.125939 s ] [ CPU TIME: 76851.123548 s ] <<<<< .. + +* Number of selectors 1404300 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 +* Number of tasks 1756770 +* Number of fragmented tasks 21454 +* Number of threads for PT2 72 +* Memory (Gb) 9.313156757503748 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1865825591 0.145E-02 0.3899465821 0.0137736333 97.3326 + 4 -154.1860952993 0.104E-02 0.3879831669 0.0136740451 133.2356 + 6 -154.1847125851 0.112E-02 0.3786481474 0.0134716529 145.1476 + 7 -154.1845216116 0.885E-03 0.3767353697 0.0134632968 159.1447 + 8 -154.1841565397 0.851E-03 0.3738693007 0.0134040041 172.4596 + 9 -154.1845088862 0.837E-03 0.3760515895 0.0134673252 181.8196 + 11 -154.1842738028 0.707E-03 0.3734770605 0.0134571345 185.1306 + 12 -154.1846709780 0.774E-03 0.3763341145 0.0135137769 188.6136 + 13 -154.1848140668 0.726E-03 0.3773606531 0.0135323281 205.6207 + 15 -154.1848327111 0.624E-03 0.3777160763 0.0135271051 215.0986 + 17 -154.1848484981 0.583E-03 0.3778388421 0.0135307579 227.2336 + 18 -154.1847194610 0.565E-03 0.3771252231 0.0135069677 230.6413 + 19 -154.1846651395 0.537E-03 0.3768391824 0.0134959065 244.3510 + 20 -154.1846021762 0.513E-03 0.3762898330 0.0134905609 253.4616 + 22 -154.1846159190 0.466E-03 0.3764052596 0.0134896779 258.5465 + 23 -154.1846235696 0.431E-03 0.3762778825 0.0134938274 262.2596 + 24 -154.1846180629 0.412E-03 0.3762560969 0.0134921027 272.9936 + 25 -154.1844942151 0.414E-03 0.3756669091 0.0134637760 278.9040 + 27 -154.1845855114 0.389E-03 0.3760269375 0.0134869733 285.9246 + 28 -154.1845348146 0.378E-03 0.3758638195 0.0134738676 286.9926 + 29 -154.1846100766 0.359E-03 0.3761430327 0.0134943392 305.5116 + 30 -154.1846015597 0.347E-03 0.3760808212 0.0134965520 316.0686 + 31 -154.1845683094 0.337E-03 0.3757652242 0.0134957657 342.0837 + 35 -154.1844662823 0.309E-03 0.3756016560 0.0134657542 356.1655 + 36 -154.1843936282 0.309E-03 0.3753443062 0.0134489312 360.3466 + 37 -154.1845153154 0.325E-03 0.3760364903 0.0134704399 361.7548 + 39 -154.1844289465 0.329E-03 0.3752868417 0.0134631861 363.9946 + 40 -154.1845381162 0.339E-03 0.3760211811 0.0134799199 369.1196 + 41 -154.1844799344 0.326E-03 0.3755422083 0.0134727830 376.5186 + 42 -154.1844628815 0.319E-03 0.3754711826 0.0134683284 385.6909 + 43 -154.1843666935 0.326E-03 0.3748182912 0.0134541229 395.4086 + 45 -154.1844043557 0.314E-03 0.3750351019 0.0134606290 399.7329 + 47 -154.1844013359 0.293E-03 0.3748852527 0.0134646612 413.3356 + 48 -154.1844376904 0.290E-03 0.3751406537 0.0134710338 414.4836 + 51 -154.1844061865 0.274E-03 0.3746960538 0.0134741122 424.0316 + 52 -154.1843356074 0.278E-03 0.3742366667 0.0134622239 425.6706 + 53 -154.1843208768 0.273E-03 0.3743328439 0.0134555573 434.9695 + 54 -154.1842736581 0.272E-03 0.3738882885 0.0134531045 441.6306 + 56 -154.1841704144 0.248E-03 0.3732703290 0.0134368055 446.6203 + 58 -154.1842266776 0.244E-03 0.3736343870 0.0134459755 452.2363 + 63 -154.1842801738 0.244E-03 0.3739323944 0.0134553069 474.5596 + 68 -154.1842601172 0.237E-03 0.3735678227 0.0134596014 477.4357 + 69 -154.1842599519 0.234E-03 0.3735810564 0.0134587550 485.3536 + 74 -154.1842817370 0.220E-03 0.3738360576 0.0134568266 503.3020 + 77 -154.1842404670 0.214E-03 0.3736367720 0.0134482971 510.3376 + 78 -154.1842951789 0.218E-03 0.3739205991 0.0134594198 524.1257 + 82 -154.1842633787 0.204E-03 0.3737986109 0.0134500796 534.6103 + 84 -154.1843110415 0.204E-03 0.3739895247 0.0134607741 537.3096 + 86 -154.1843054976 0.199E-03 0.3740246911 0.0134582333 546.2019 + 89 -154.1843546498 0.199E-03 0.3743526393 0.0134653227 551.3795 + 91 -154.1843635443 0.198E-03 0.3744428566 0.0134657114 557.2336 + 93 -154.1843230015 0.186E-03 0.3742787057 0.0134547688 559.0346 + 96 -154.1843004466 0.183E-03 0.3741571268 0.0134500080 567.2226 + 97 -154.1843201511 0.183E-03 0.3742448508 0.0134544803 581.9128 + 104 -154.1842264440 0.181E-03 0.3734972044 0.0134430911 601.8246 + 105 -154.1842384031 0.180E-03 0.3736277489 0.0134439958 602.8666 + 111 -154.1841644702 0.172E-03 0.3731646319 0.0134314064 615.2226 + 113 -154.1841450377 0.170E-03 0.3730682844 0.0134275614 630.6566 + 120 -154.1840840825 0.170E-03 0.3727947231 0.0134145314 634.7166 + 122 -154.1840986288 0.167E-03 0.3729119652 0.0134160223 635.9821 + 123 -154.1841168138 0.167E-03 0.3729893469 0.0134200278 659.0196 + 124 -154.1841180338 0.165E-03 0.3729581147 0.0134212293 666.8757 + 132 -154.1841517440 0.154E-03 0.3732255719 0.0134244973 668.6916 + 136 -154.1841657653 0.153E-03 0.3732988062 0.0134274658 678.3034 + 137 -154.1841592890 0.152E-03 0.3732354579 0.0134269555 679.4667 + 138 -154.1841464894 0.151E-03 0.3731506206 0.0134250188 685.8127 + 142 -154.1841444008 0.148E-03 0.3732096905 0.0134227689 698.1596 + 143 -154.1841496056 0.147E-03 0.3732503462 0.0134233926 704.0236 + 147 -154.1840919748 0.148E-03 0.3729226276 0.0134126661 714.7776 + 149 -154.1840785914 0.147E-03 0.3728720298 0.0134095911 717.6617 + 154 -154.1840771440 0.139E-03 0.3728974766 0.0134083250 735.5505 + 159 -154.1840818027 0.136E-03 0.3728362722 0.0134120121 743.3489 + 160 -154.1840877661 0.135E-03 0.3729036034 0.0134121706 746.1326 + 161 -154.1841078606 0.136E-03 0.3730382869 0.0134152344 752.2256 + 165 -154.1841504287 0.138E-03 0.3732364579 0.0134258306 760.3276 + 168 -154.1841235054 0.137E-03 0.3730640123 0.0134213819 761.9256 + 170 -154.1841000575 0.137E-03 0.3729485615 0.0134166582 774.1805 + 175 -154.1841286359 0.131E-03 0.3730915629 0.0134226293 777.2085 + 176 -154.1841371521 0.130E-03 0.3730998520 0.0134253642 779.7835 + 177 -154.1841329882 0.129E-03 0.3730797452 0.0134242487 787.2586 + 181 -154.1841644795 0.126E-03 0.3732576631 0.0134301470 795.6950 +========== ================= =========== =============== =============== ================= + n_d = 1429149 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.157150 GB ] [ VIRT MEM : 10.820366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.760591 s ] [ CPU TIME: 133502.393416 s ] <<<<< .. + +* Number of generators 1404300 + +.. >>>>> [ RES MEM : 4.157150 GB ] [ VIRT MEM : 10.820366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1936.764011 s ] [ CPU TIME: 133502.640351 s ] <<<<< .. + +* Number of selectors 1404300 +* Number of comb teeth 100 +* pt2_n_tasks_max 141 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8853415996836549 + +Summary at N_det = 1429149 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11615731 +# PT2 -0.06798721 0.00012425 +# rPT2 -0.06708660 0.00012260 +# +# E+PT2 -154.18414452 0.00012425 +# E+rPT2 -154.18324391 0.00012260 +# ============ ============================= + + N_det = 1429149 + N_states = 1 + N_sop = 91478 + + * State 1 + < S^2 > = 4.776416095437165E-011 + E = -154.116157311069 + Variance = 0.373200991250671 + PT norm = 0.115864563314233 + PT2 = -6.798721230075930E-002 + rPT2 = -6.708660170660202E-002 + E+PT2 = -154.184144523370 +/- 1.242483057004911E-004 + E+rPT2 = -154.183243912776 +/- 1.226024176484124E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.783431576857 + Vee = 148.774296062179 + Vecp = 0.000000000000000E+000 + T = 154.024632042872 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0726 -154.20464575 + -0.0787 -154.22213046 + -0.0824 -154.25315198 + -0.0854 -154.27518397 + -0.0979 -154.26144214 + -0.1347 -154.21704818 + -0.1890 -154.19862941 + =========== =================== + +* Number of unique beta determinants 330829 +* Number of unique alpha determinants 330829 + +.. >>>>> [ RES MEM : 3.775665 GB ] [ VIRT MEM : 10.660408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1993.613082 s ] [ CPU TIME: 137475.741270 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2858314 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.768150381743908 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1161573187 0.000000 0.109E-02 + 2 -154.1204408041 0.000000 0.120E-03 + 3 -154.1205406657 0.000000 0.161E-04 + 4 -154.1205769569 0.000000 0.427E-05 + 5 -154.1205868106 0.000000 0.657E-06 + 6 -154.1205894462 0.000000 0.568E-06 + 7 -154.1205914679 0.000000 0.262E-06 + 8 -154.1205923410 0.000000 0.643E-07 + 9 -154.1205924782 0.000000 0.113E-07 + 10 -154.1205925057 0.000000 0.245E-08 + 11 -154.1205925111 0.000000 0.352E-09 + 12 -154.1205925118 0.000000 0.407E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.946140 GB ] [ VIRT MEM : 14.074375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2676.286658 s ] [ CPU TIME: 183318.756626 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.007385 GB ] [ VIRT MEM : 10.879539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2676.620500 s ] [ CPU TIME: 183325.619127 s ] <<<<< .. + +* Energy of state 1 -154.1205925118419 +* S^2 of state 1 0.5784146906611233E-11 +* Saved determinants 2858314 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.456753 GB ] [ VIRT MEM : 10.022411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2709.488011 s ] [ CPU TIME: 183767.114889 s ] <<<<< .. + +* Number of generators 2797344 + +.. >>>>> [ RES MEM : 3.456753 GB ] [ VIRT MEM : 10.022411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2709.494642 s ] [ CPU TIME: 183767.591772 s ] <<<<< .. + +* Number of selectors 2797344 +* Number of comb teeth 100 +* pt2_n_tasks_max 280 +* PT2 Energy denominator -154.1205925118419 + +.. >>>>> [ RES MEM : 3.928623 GB ] [ VIRT MEM : 10.497524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2711.272759 s ] [ CPU TIME: 183869.137476 s ] <<<<< .. + +* Number of generators 2797344 + +.. >>>>> [ RES MEM : 3.928623 GB ] [ VIRT MEM : 10.497524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2711.279302 s ] [ CPU TIME: 183869.608092 s ] <<<<< .. + +* Number of selectors 2797344 +* Number of comb teeth 100 +* pt2_n_tasks_max 280 +* Number of tasks 3418584 +* Number of fragmented tasks 22584 +* Number of threads for PT2 72 +* Memory (Gb) 9.462477337121964 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1841776272 0.854E-03 0.3524736383 0.0123782862 277.7526 + 5 -154.1842858508 0.518E-03 0.3539799522 0.0123640929 287.8900 + 6 -154.1844825347 0.466E-03 0.3550845152 0.0124053214 338.5826 + 7 -154.1846737111 0.438E-03 0.3563615354 0.0124319291 364.4796 + 8 -154.1845054763 0.431E-03 0.3557002982 0.0123959810 384.5499 + 9 -154.1844030797 0.393E-03 0.3542889581 0.0124105201 429.4496 + 11 -154.1846849287 0.438E-03 0.3559002946 0.0124716451 470.1266 + 13 -154.1848534260 0.393E-03 0.3574076576 0.0124822777 484.6246 + 14 -154.1847102995 0.392E-03 0.3561404072 0.0124683512 509.2536 + 15 -154.1848463849 0.389E-03 0.3568344322 0.0124976143 522.9826 + 17 -154.1847030765 0.356E-03 0.3560106014 0.0124742596 559.5836 + 18 -154.1847792409 0.344E-03 0.3565408655 0.0124852855 568.7796 + 19 -154.1847604541 0.325E-03 0.3565480054 0.0124775384 624.6706 + 20 -154.1847404564 0.309E-03 0.3561927475 0.0124788488 657.1887 + 24 -154.1845025215 0.312E-03 0.3550381140 0.0124310159 659.0076 + 25 -154.1845341221 0.301E-03 0.3554949397 0.0124296378 674.8757 + 27 -154.1846282977 0.287E-03 0.3561320525 0.0124430082 723.9328 + 29 -154.1848286261 0.289E-03 0.3574713522 0.0124720420 728.5636 + 30 -154.1848357190 0.279E-03 0.3576303774 0.0124704769 820.7040 + 31 -154.1847637759 0.280E-03 0.3573845532 0.0124510563 825.4888 + 34 -154.1848629119 0.293E-03 0.3581776316 0.0124597477 843.5898 + 35 -154.1849514424 0.298E-03 0.3587337446 0.0124749091 871.9536 + 36 -154.1850195294 0.297E-03 0.3591140985 0.0124892093 880.1189 + 39 -154.1852003646 0.297E-03 0.3603219721 0.0125156821 891.4466 + 42 -154.1851138427 0.281E-03 0.3597056124 0.0125026848 943.7316 + 43 -154.1850590011 0.280E-03 0.3592988858 0.0124971522 956.8457 + 45 -154.1849094937 0.289E-03 0.3584043574 0.0124699854 969.2021 + 46 -154.1848270636 0.294E-03 0.3580287867 0.0124516895 986.3336 + 47 -154.1848651896 0.292E-03 0.3582028907 0.0124607881 1034.1990 + 51 -154.1849854109 0.278E-03 0.3587957382 0.0124841805 1052.3306 + 54 -154.1849499835 0.264E-03 0.3584873059 0.0124816572 1067.5926 + 58 -154.1850784379 0.240E-03 0.3592454852 0.0125053241 1079.0497 + 61 -154.1850778713 0.230E-03 0.3590579991 0.0125109856 1107.2587 + 63 -154.1851767568 0.237E-03 0.3596420009 0.0125289874 1149.0026 + 68 -154.1851363547 0.229E-03 0.3594075381 0.0125209586 1176.2026 + 71 -154.1851260891 0.233E-03 0.3593861999 0.0125180146 1211.6826 + 77 -154.1852216090 0.212E-03 0.3599627319 0.0125345384 1236.7083 + 78 -154.1852152438 0.209E-03 0.3600071417 0.0125315919 1261.3847 + 82 -154.1852033605 0.203E-03 0.3597745471 0.0125338298 1286.2877 + 84 -154.1852299189 0.200E-03 0.3598706919 0.0125403657 1360.5171 + 87 -154.1852879166 0.196E-03 0.3601751649 0.0125518840 1363.5612 + 95 -154.1852757477 0.189E-03 0.3602932732 0.0125430028 1390.1362 + 97 -154.1852785132 0.186E-03 0.3603541058 0.0125419337 1402.8700 + 103 -154.1852162347 0.182E-03 0.3598306578 0.0125355700 1438.7964 + 104 -154.1852300229 0.181E-03 0.3599572694 0.0125371334 1465.7967 + 113 -154.1851908377 0.166E-03 0.3598222773 0.0125270491 1511.6397 + 118 -154.1852253554 0.169E-03 0.3601507194 0.0125290399 1524.8697 + 123 -154.1852051940 0.163E-03 0.3600437112 0.0125246973 1541.4348 + 124 -154.1852008553 0.162E-03 0.3600418909 0.0125233878 1595.3071 + 126 -154.1852033553 0.162E-03 0.3600157003 0.0125251027 1633.2797 + 136 -154.1852359626 0.149E-03 0.3603362385 0.0125272738 1652.9788 + 141 -154.1851829954 0.145E-03 0.3599748350 0.0125196219 1689.3383 + 145 -154.1851632597 0.142E-03 0.3597912078 0.0125178846 1705.4227 + 146 -154.1851664256 0.141E-03 0.3597633287 0.0125196075 1712.8073 + 147 -154.1851698655 0.140E-03 0.3597993766 0.0125197117 1729.1037 + 152 -154.1851591017 0.134E-03 0.3596070397 0.0125212325 1747.2733 + 155 -154.1851711315 0.132E-03 0.3596911819 0.0125232472 1764.4848 + 157 -154.1851935964 0.132E-03 0.3598011946 0.0125277837 1776.6768 + 163 -154.1852281326 0.128E-03 0.3599703389 0.0125345632 1777.7079 + 164 -154.1852284125 0.128E-03 0.3599568934 0.0125349845 1789.8501 + 165 -154.1852323369 0.127E-03 0.3600102655 0.0125347101 1826.8307 + 167 -154.1852337866 0.126E-03 0.3599602376 0.0125365033 1830.5587 + 169 -154.1852156673 0.125E-03 0.3598995264 0.0125317793 1832.5860 + 170 -154.1852219689 0.123E-03 0.3600025079 0.0125309211 1835.2194 + 171 -154.1852097493 0.123E-03 0.3599348005 0.0125289394 1841.2311 + 172 -154.1852236159 0.123E-03 0.3599866520 0.0125320918 1851.7338 + 177 -154.1851984872 0.124E-03 0.3598002436 0.0125287687 1861.1048 + 179 -154.1852072474 0.123E-03 0.3598671245 0.0125301693 1865.9509 +========== ================= =========== =============== =============== ================= + n_d = 2858314 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.563011 GB ] [ VIRT MEM : 11.916409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4588.949022 s ] [ CPU TIME: 316070.485026 s ] <<<<< .. + +* Number of generators 2797344 + +.. >>>>> [ RES MEM : 5.563011 GB ] [ VIRT MEM : 11.916409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4588.955594 s ] [ CPU TIME: 316070.950336 s ] <<<<< .. + +* Number of selectors 2797344 +* Number of comb teeth 100 +* pt2_n_tasks_max 280 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8911072612528433 + +Summary at N_det = 2858314 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12059251 +# PT2 -0.06464308 0.00012161 +# rPT2 -0.06384286 0.00012011 +# +# E+PT2 -154.18523559 0.00012161 +# E+rPT2 -154.18443537 0.00012011 +# ============ ============================= + + N_det = 2858314 + N_states = 1 + N_sop = 139212 + + * State 1 + < S^2 > = 5.784146906611233E-012 + E = -154.120592511842 + Variance = 0.360061847075779 + PT norm = 0.111956691197110 + PT2 = -6.464308081830893E-002 + rPT2 = -6.384285527253349E-002 + E+PT2 = -154.185235592660 +/- 1.216125838608677E-004 + E+rPT2 = -154.184435367114 +/- 1.201071250389599E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.825566038603 + Vee = 148.793346316042 + Vecp = 0.000000000000000E+000 + T = 154.043281049981 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0671 -154.20788536 + -0.0726 -154.20578245 + -0.0787 -154.21758345 + -0.0824 -154.24114371 + -0.0854 -154.25934105 + -0.0979 -154.25467080 + -0.1347 -154.21959890 + =========== =================== + +* Number of unique beta determinants 624374 +* Number of unique alpha determinants 624374 + +.. >>>>> [ RES MEM : 4.941643 GB ] [ VIRT MEM : 12.454479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4768.059807 s ] [ CPU TIME: 328476.695611 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5716669 +* Number of threads for diagonalization 72 +* Memory(Gb) 9.426087837666273 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1205925119 0.000000 0.584E-03 + 2 -154.1230668233 0.000000 0.320E-04 + 3 -154.1230960840 0.000000 0.357E-05 + 4 -154.1231020909 0.000000 0.363E-06 + 5 -154.1231029784 0.000000 0.831E-07 + 6 -154.1231031029 0.000000 0.988E-08 + 7 -154.1231031292 0.000000 0.300E-08 + 8 -154.1231031363 0.000000 0.523E-09 + 9 -154.1231031373 0.000000 0.788E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.312576 GB ] [ VIRT MEM : 19.086422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6369.647980 s ] [ CPU TIME: 437603.126464 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.031101 GB ] [ VIRT MEM : 12.526836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6370.214727 s ] [ CPU TIME: 437610.072978 s ] <<<<< .. + +* Energy of state 1 -154.1231031373391 +* S^2 of state 1 0.2206200001875706E-09 +* Saved determinants 5716669 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.051479 GB ] [ VIRT MEM : 12.564762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6436.032622 s ] [ CPU TIME: 438437.264358 s ] <<<<< .. + +* Number of generators 5573189 + +.. >>>>> [ RES MEM : 5.051479 GB ] [ VIRT MEM : 12.564762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6436.045422 s ] [ CPU TIME: 438438.171502 s ] <<<<< .. + +* Number of selectors 5573189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1231031373391 + +.. >>>>> [ RES MEM : 6.018570 GB ] [ VIRT MEM : 13.535976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6440.575913 s ] [ CPU TIME: 438675.968652 s ] <<<<< .. + +* Number of generators 5573189 + +.. >>>>> [ RES MEM : 6.018570 GB ] [ VIRT MEM : 13.535976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6440.588050 s ] [ CPU TIME: 438675.980706 s ] <<<<< .. + +* Number of selectors 5573189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 6384466 +* Number of fragmented tasks 23029 +* Number of threads for PT2 72 +* Memory (Gb) 9.754443913809956 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1860363638 0.176E-02 0.3557531821 0.0120491145 419.0033 + 4 -154.1850258795 0.160E-02 0.3504656462 0.0118366634 548.2161 + 6 -154.1853784692 0.100E-02 0.3515969266 0.0119307601 683.0370 + 7 -154.1848123322 0.100E-02 0.3484248151 0.0118280784 697.9970 + 8 -154.1851107101 0.915E-03 0.3508502172 0.0118604479 757.4799 + 9 -154.1851109032 0.774E-03 0.3496474376 0.0118979541 834.9080 + 10 -154.1850226805 0.695E-03 0.3484934068 0.0119021154 845.4450 + 11 -154.1846443630 0.738E-03 0.3465889382 0.0118223709 882.6381 + 12 -154.1848075194 0.768E-03 0.3476017355 0.0118487382 951.1670 + 13 -154.1848370408 0.705E-03 0.3473296165 0.0118626736 1027.1680 + 15 -154.1848819851 0.635E-03 0.3478877790 0.0118658942 1103.9649 + 18 -154.1851642001 0.539E-03 0.3498410808 0.0119091903 1155.1790 + 19 -154.1852179534 0.512E-03 0.3503591671 0.0119133379 1195.2280 + 20 -154.1852232369 0.485E-03 0.3506567997 0.0119047607 1252.1141 + 22 -154.1853377763 0.461E-03 0.3518169578 0.0119040486 1271.0159 + 23 -154.1853664408 0.441E-03 0.3519703459 0.0119079135 1284.8682 + 24 -154.1852531443 0.437E-03 0.3513315130 0.0118871712 1353.6074 + 25 -154.1854400594 0.460E-03 0.3528667926 0.0119053893 1394.9969 + 27 -154.1855672569 0.434E-03 0.3531926056 0.0119426323 1452.1940 + 28 -154.1856620712 0.429E-03 0.3537176545 0.0119612053 1491.5565 + 29 -154.1857063155 0.395E-03 0.3537662141 0.0119746655 1550.2782 + 30 -154.1856091784 0.394E-03 0.3530839493 0.0119596725 1583.7340 + 31 -154.1856392434 0.382E-03 0.3533024140 0.0119635041 1597.8689 + 32 -154.1857373154 0.383E-03 0.3540235277 0.0119785846 1674.1969 + 34 -154.1857538370 0.388E-03 0.3535986129 0.0119954984 1767.5039 + 35 -154.1858615254 0.393E-03 0.3542003946 0.0120131963 1768.5718 + 36 -154.1857936478 0.388E-03 0.3537103752 0.0120035389 1784.7071 + 37 -154.1858131707 0.378E-03 0.3538502397 0.0120066776 1795.3751 + 39 -154.1857704595 0.366E-03 0.3533695139 0.0120068644 1813.9890 + 41 -154.1856214895 0.350E-03 0.3522228329 0.0119886619 1904.3178 + 42 -154.1856408798 0.343E-03 0.3523380776 0.0119933337 1922.7252 + 43 -154.1856257990 0.335E-03 0.3523837227 0.0119872695 1983.1360 + 46 -154.1856388783 0.313E-03 0.3521582138 0.0119981551 2014.7270 + 47 -154.1855628714 0.312E-03 0.3515556801 0.0119899421 2062.8447 + 48 -154.1855231465 0.308E-03 0.3512132052 0.0119856739 2085.8850 + 49 -154.1855256384 0.301E-03 0.3511994656 0.0119863782 2090.1084 + 50 -154.1855667988 0.298E-03 0.3513704233 0.0119940967 2133.0210 + 51 -154.1855437083 0.293E-03 0.3513133766 0.0119887855 2173.4180 + 52 -154.1855882364 0.291E-03 0.3515572961 0.0119975879 2183.8381 + 54 -154.1855964805 0.280E-03 0.3514899477 0.0120022002 2232.1771 + 56 -154.1856133591 0.263E-03 0.3516866117 0.0119999393 2252.6619 + 58 -154.1855240341 0.262E-03 0.3512126189 0.0119823428 2261.1121 + 60 -154.1854960989 0.256E-03 0.3509492570 0.0119799339 2317.0951 + 62 -154.1855674614 0.253E-03 0.3513049626 0.0119944629 2341.1623 + 63 -154.1855997774 0.252E-03 0.3514593714 0.0120018363 2343.8234 + 65 -154.1855551825 0.247E-03 0.3512535664 0.0119934208 2372.6929 + 67 -154.1855351602 0.242E-03 0.3510531327 0.0119922021 2433.1160 + 71 -154.1855472221 0.220E-03 0.3510248474 0.0119974921 2468.5660 + 73 -154.1855221113 0.216E-03 0.3509155845 0.0119912025 2490.3661 + 74 -154.1855010014 0.214E-03 0.3506730501 0.0119908267 2509.0900 + 76 -154.1855063489 0.209E-03 0.3506826295 0.0119913015 2540.1862 + 77 -154.1855135612 0.206E-03 0.3506830243 0.0119937342 2585.3671 + 78 -154.1855187139 0.204E-03 0.3507063825 0.0119946363 2590.6590 + 80 -154.1855842902 0.198E-03 0.3510733262 0.0120062589 2627.1854 + 82 -154.1855664819 0.198E-03 0.3509128580 0.0120038682 2692.3309 + 86 -154.1856981010 0.202E-03 0.3517694008 0.0120246100 2742.6749 + 87 -154.1857371634 0.204E-03 0.3518818662 0.0120349704 2777.9888 + 91 -154.1857469373 0.192E-03 0.3519996914 0.0120338814 2813.6851 + 96 -154.1858253316 0.190E-03 0.3524051494 0.0120495346 2848.5904 + 97 -154.1858485567 0.190E-03 0.3524862605 0.0120552787 2909.9645 + 100 -154.1858890440 0.191E-03 0.3526135327 0.0120652435 2919.1921 + 104 -154.1858421225 0.190E-03 0.3522926404 0.0120572485 2969.0457 + 105 -154.1858336570 0.188E-03 0.3521765917 0.0120580413 3022.7525 + 107 -154.1858295325 0.188E-03 0.3521741301 0.0120567692 3024.1365 + 109 -154.1858370723 0.185E-03 0.3522427834 0.0120569104 3055.0196 + 112 -154.1858043351 0.183E-03 0.3520573120 0.0120508754 3083.8196 + 113 -154.1858112572 0.182E-03 0.3521282065 0.0120512529 3106.3131 + 114 -154.1858324029 0.181E-03 0.3522189532 0.0120565074 3123.4703 + 117 -154.1858797474 0.178E-03 0.3526613153 0.0120606808 3154.5880 + 120 -154.1858961131 0.178E-03 0.3527338425 0.0120645812 3184.2127 + 122 -154.1858972184 0.175E-03 0.3527101079 0.0120654169 3232.0000 + 123 -154.1859213394 0.176E-03 0.3528883474 0.0120689712 3279.8867 + 124 -154.1859271315 0.174E-03 0.3529846250 0.0120682377 3320.6603 + 128 -154.1859862157 0.170E-03 0.3534038625 0.0120765036 3327.6180 + 131 -154.1859805159 0.167E-03 0.3532935466 0.0120780566 3341.3941 + 134 -154.1859768912 0.164E-03 0.3533137017 0.0120765901 3391.2261 + 136 -154.1859473568 0.161E-03 0.3532278735 0.0120683260 3413.0010 + 137 -154.1859780799 0.163E-03 0.3534198692 0.0120732460 3417.0213 + 141 -154.1860007598 0.160E-03 0.3535665412 0.0120771719 3465.8229 + 143 -154.1860004234 0.154E-03 0.3534577162 0.0120806715 3512.7728 + 146 -154.1859923717 0.152E-03 0.3533260462 0.0120814775 3520.4722 + 147 -154.1859766390 0.151E-03 0.3532038239 0.0120794838 3553.4780 + 152 -154.1859722227 0.149E-03 0.3531007642 0.0120815888 3568.7401 + 154 -154.1860005976 0.149E-03 0.3533125728 0.0120851834 3625.9558 + 159 -154.1859484233 0.147E-03 0.3529479735 0.0120767012 3665.8549 + 163 -154.1859443428 0.143E-03 0.3528045980 0.0120804641 3689.8480 + 165 -154.1859549066 0.141E-03 0.3529384949 0.0120806107 3728.6230 + 167 -154.1859622389 0.140E-03 0.3530260373 0.0120804974 3784.4491 + 171 -154.1859564735 0.137E-03 0.3530763428 0.0120769660 3801.5705 + 172 -154.1859560437 0.136E-03 0.3530840471 0.0120766400 3823.5010 + 174 -154.1859341425 0.136E-03 0.3528921339 0.0120740025 3839.0401 + 181 -154.1859447922 0.133E-03 0.3531118796 0.0120713958 3867.3290 + 182 -154.1859418805 0.132E-03 0.3530946201 0.0120708985 3891.2141 + 185 -154.1859624751 0.130E-03 0.3531493733 0.0120767646 3938.4953 + 188 -154.1859835079 0.128E-03 0.3531982554 0.0120826545 3956.5925 + 192 -154.1859742270 0.130E-03 0.3530923649 0.0120822014 3991.6072 + 201 -154.1859550655 0.126E-03 0.3528534514 0.0120826744 4007.8872 + 205 -154.1859571888 0.123E-03 0.3528986790 0.0120813983 4014.3042 + 206 -154.1859413620 0.124E-03 0.3527939817 0.0120787615 4049.6203 + 212 -154.1859503154 0.124E-03 0.3528424450 0.0120805598 4097.7768 +========== ================= =========== =============== =============== ================= + n_d = 5716669 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.300709 GB ] [ VIRT MEM : 12.797558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10560.304809 s ] [ CPU TIME: 729177.090507 s ] <<<<< .. + +* Number of generators 5573189 + +.. >>>>> [ RES MEM : 6.300709 GB ] [ VIRT MEM : 12.797558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10560.317263 s ] [ CPU TIME: 729177.102875 s ] <<<<< .. + +* Number of selectors 5573189 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8942128317648770 + +Summary at N_det = 5716669 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12310314 +# PT2 -0.06285404 0.00012175 +# rPT2 -0.06210370 0.00012030 +# +# E+PT2 -154.18595718 0.00012175 +# E+rPT2 -154.18520684 0.00012030 +# ============ ============================= + + N_det = 5716669 + N_states = 1 + N_sop = 225019 + + * State 1 + < S^2 > = 2.206200001875706E-010 + E = -154.123103137339 + Variance = 0.352876924413955 + PT norm = 0.109918547908493 + PT2 = -6.285404032292534E-002 + rPT2 = -6.210369802948595E-002 + E+PT2 = -154.185957177662 +/- 1.217520936455047E-004 + E+rPT2 = -154.185206835369 +/- 1.202986350498814E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.840653994581 + Vee = 148.796589245731 + Vecp = 0.000000000000000E+000 + T = 154.052615450773 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0638 -154.21275525 + -0.0671 -154.20942479 + -0.0726 -154.20686563 + -0.0787 -154.21602149 + -0.0824 -154.23582386 + -0.0854 -154.25174165 + -0.0979 -154.25034030 + =========== =================== + +* Number of unique beta determinants 1082937 +* Number of unique alpha determinants 1082937 + +.. >>>>> [ RES MEM : 7.393024 GB ] [ VIRT MEM : 15.814262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11209.709985 s ] [ CPU TIME: 774169.513757 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 11433364 +* Number of threads for diagonalization 72 +* Memory(Gb) 18.36225415021181 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1231031386 0.000000 0.723E-03 + 2 -154.1262576647 0.000000 0.482E-04 + 3 -154.1263008324 0.000000 0.499E-05 + 4 -154.1263085474 0.000000 0.384E-06 + 5 -154.1263095185 0.000000 0.873E-07 + 6 -154.1263096655 0.000000 0.149E-07 + 7 -154.1263097435 0.000000 0.126E-07 + 8 -154.1263097805 0.000000 0.273E-08 + 9 -154.1263097868 0.000000 0.676E-09 + 10 -154.1263097883 0.000000 0.110E-09 + 11 -154.1263097886 0.000000 0.213E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.889404 GB ] [ VIRT MEM : 29.845074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18265.924673 s ] [ CPU TIME: 1261734.562145 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.304283 GB ] [ VIRT MEM : 16.725918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18267.045418 s ] [ CPU TIME: 1261741.966620 s ] <<<<< .. + +* Energy of state 1 -154.1263097886182 +* S^2 of state 1 0.2020597202086145E-10 +* Saved determinants 11433364 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.355534 GB ] [ VIRT MEM : 14.744537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18397.415715 s ] [ CPU TIME: 1263300.498179 s ] <<<<< .. + +* Number of generators 11156101 + +.. >>>>> [ RES MEM : 7.355534 GB ] [ VIRT MEM : 14.744537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18397.440205 s ] [ CPU TIME: 1263302.257753 s ] <<<<< .. + +* Number of selectors 11156101 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1263097886182 + +.. >>>>> [ RES MEM : 8.564434 GB ] [ VIRT MEM : 15.960373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18404.480110 s ] [ CPU TIME: 1263657.033194 s ] <<<<< .. + +* Number of generators 11156101 + +.. >>>>> [ RES MEM : 8.564434 GB ] [ VIRT MEM : 15.960373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18404.503547 s ] [ CPU TIME: 1263657.056520 s ] <<<<< .. + +* Number of selectors 11156101 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 11961696 +* Number of fragmented tasks 23200 +* Number of threads for PT2 72 +* Memory (Gb) 9.479720183722675 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1874765680 0.227E-02 0.3495734777 0.0115304640 688.8191 + 4 -154.1877830280 0.156E-02 0.3494693956 0.0116438462 777.0506 + 5 -154.1883237458 0.125E-02 0.3543660267 0.0116988491 879.4043 + 6 -154.1884530898 0.101E-02 0.3542977872 0.0117487877 1013.3014 + 7 -154.1881811569 0.894E-03 0.3527482247 0.0116920750 1101.3506 + 8 -154.1881344576 0.741E-03 0.3524592286 0.0116894895 1232.8163 + 9 -154.1874884353 0.932E-03 0.3480353451 0.0115963291 1360.7157 + 11 -154.1872759741 0.818E-03 0.3459928579 0.0115723732 1385.4524 + 12 -154.1870850084 0.770E-03 0.3446253263 0.0115461732 1517.4307 + 13 -154.1870576247 0.708E-03 0.3449584185 0.0115205478 1563.7078 + 14 -154.1870439575 0.654E-03 0.3451723191 0.0115101021 1639.1132 + 15 -154.1869516846 0.615E-03 0.3444043369 0.0115011186 1747.0541 + 16 -154.1866898838 0.633E-03 0.3424175046 0.0114685307 1751.1190 + 17 -154.1867666395 0.599E-03 0.3432099084 0.0114741066 1770.2175 + 18 -154.1866299869 0.581E-03 0.3420644122 0.0114637964 1874.1031 + 19 -154.1867092584 0.555E-03 0.3429213147 0.0114675884 2008.8823 + 20 -154.1868284903 0.544E-03 0.3439992311 0.0114787171 2045.1683 + 21 -154.1866459865 0.550E-03 0.3427238815 0.0114553193 2081.7570 + 22 -154.1865227479 0.538E-03 0.3419022093 0.0114392536 2164.3443 + 23 -154.1865095725 0.514E-03 0.3418009547 0.0114349138 2195.2644 + 24 -154.1864616220 0.495E-03 0.3413032947 0.0114315103 2279.8373 + 26 -154.1862090053 0.494E-03 0.3400780800 0.0113854970 2317.4066 + 27 -154.1860717969 0.503E-03 0.3391079362 0.0113658982 2472.7888 + 28 -154.1861074878 0.486E-03 0.3393380842 0.0113705103 2508.7641 + 29 -154.1860751844 0.470E-03 0.3391283543 0.0113655655 2586.2194 + 30 -154.1861146679 0.456E-03 0.3395044343 0.0113682420 2673.1932 + 31 -154.1860431762 0.447E-03 0.3391229035 0.0113555513 2694.8455 + 32 -154.1860714012 0.433E-03 0.3395558822 0.0113525986 2805.3748 + 33 -154.1862274880 0.448E-03 0.3404922905 0.0113789628 2819.0325 + 34 -154.1863076839 0.430E-03 0.3409710858 0.0113947196 2905.3252 + 35 -154.1862558317 0.421E-03 0.3406075917 0.0113873355 2923.0184 + 36 -154.1862164881 0.411E-03 0.3402357954 0.0113855218 2998.2172 + 37 -154.1862443561 0.400E-03 0.3404476952 0.0113888015 3010.0271 + 39 -154.1862272800 0.381E-03 0.3402903241 0.0113877213 3056.4687 + 40 -154.1862853779 0.376E-03 0.3404227114 0.0114028028 3100.6070 + 41 -154.1863873917 0.381E-03 0.3411843957 0.0114170200 3182.1393 + 42 -154.1864783666 0.360E-03 0.3416153036 0.0114346202 3304.1874 + 43 -154.1864707767 0.352E-03 0.3414766450 0.0114356699 3321.8494 + 44 -154.1864789709 0.344E-03 0.3415165830 0.0114370359 3340.3613 + 45 -154.1865027283 0.337E-03 0.3415940797 0.0114440599 3384.5369 + 47 -154.1865467250 0.326E-03 0.3418155268 0.0114554982 3485.3503 + 48 -154.1866511082 0.336E-03 0.3424309639 0.0114732981 3487.5971 + 49 -154.1867074580 0.334E-03 0.3429151883 0.0114787642 3492.9801 + 50 -154.1867314457 0.328E-03 0.3431485999 0.0114806177 3599.9742 + 51 -154.1868342982 0.338E-03 0.3437943947 0.0114970071 3630.3985 + 52 -154.1868882797 0.335E-03 0.3440461935 0.0115076932 3656.6632 + 54 -154.1868010865 0.331E-03 0.3435198915 0.0114933471 3708.0697 + 55 -154.1867554335 0.328E-03 0.3431177467 0.0114899661 3755.2892 + 58 -154.1867321743 0.312E-03 0.3429175091 0.0114866055 3826.4750 + 59 -154.1868151626 0.317E-03 0.3434597866 0.0115002679 3876.6742 + 61 -154.1868618245 0.302E-03 0.3439907744 0.0115008889 3879.0884 + 62 -154.1868264672 0.299E-03 0.3437738593 0.0114946163 3886.4822 + 63 -154.1868364399 0.294E-03 0.3437925998 0.0114970572 3965.4660 + 64 -154.1868050541 0.291E-03 0.3435959551 0.0114916057 3992.1664 + 68 -154.1867533307 0.285E-03 0.3433239359 0.0114818472 4063.3133 + 69 -154.1867286723 0.274E-03 0.3431994289 0.0114764046 4113.9233 + 71 -154.1868443535 0.278E-03 0.3439389709 0.0114949129 4152.1793 + 72 -154.1868032490 0.277E-03 0.3436294625 0.0114894620 4177.2554 + 74 -154.1867995450 0.270E-03 0.3435796332 0.0114892218 4233.2110 + 75 -154.1867848250 0.267E-03 0.3435626189 0.0114846726 4261.4693 + 77 -154.1867900897 0.260E-03 0.3436250892 0.0114859940 4336.3513 + 78 -154.1867940811 0.257E-03 0.3435351452 0.0114893683 4359.8053 + 80 -154.1867529640 0.261E-03 0.3431973783 0.0114850194 4484.2453 + 84 -154.1867111361 0.254E-03 0.3430412725 0.0114742793 4538.7462 + 86 -154.1867847351 0.254E-03 0.3433302546 0.0114915137 4580.3254 + 87 -154.1867761961 0.251E-03 0.3432590121 0.0114907106 4618.1570 + 88 -154.1867990298 0.250E-03 0.3434636805 0.0114926723 4632.4193 + 89 -154.1868056159 0.247E-03 0.3433749337 0.0114977450 4667.9272 + 91 -154.1868408423 0.244E-03 0.3436393458 0.0115032953 4737.1186 + 93 -154.1868517948 0.239E-03 0.3436682631 0.0115058357 4748.2323 + 95 -154.1867989345 0.237E-03 0.3432707558 0.0114984839 4776.8587 + 96 -154.1867523114 0.234E-03 0.3430114189 0.0114883603 4825.5043 + 97 -154.1867730530 0.233E-03 0.3432246489 0.0114896406 4833.5897 + 98 -154.1867563712 0.231E-03 0.3431473383 0.0114857176 4845.8843 + 101 -154.1867635769 0.224E-03 0.3433399806 0.0114829328 4891.4524 + 103 -154.1868026219 0.229E-03 0.3435130842 0.0114917139 4944.5461 + 104 -154.1868052306 0.227E-03 0.3435025095 0.0114929719 5016.2167 + 105 -154.1868219589 0.225E-03 0.3435910649 0.0114967337 5041.9386 + 107 -154.1868677566 0.223E-03 0.3438798328 0.0115040483 5053.7537 + 110 -154.1868176103 0.218E-03 0.3434677042 0.0114983978 5094.9880 + 111 -154.1868206524 0.216E-03 0.3434361397 0.0115003448 5157.4438 + 113 -154.1868200713 0.213E-03 0.3433949849 0.0115011832 5180.5864 + 114 -154.1868086706 0.211E-03 0.3433101220 0.0115000520 5209.1885 + 115 -154.1868099147 0.209E-03 0.3432775957 0.0115015055 5234.0623 + 117 -154.1867782870 0.208E-03 0.3431023114 0.0114960392 5236.0643 + 119 -154.1867519919 0.202E-03 0.3429185269 0.0114931101 5239.2394 + 120 -154.1867457563 0.201E-03 0.3428997428 0.0114913646 5332.9160 + 121 -154.1867080322 0.203E-03 0.3426276478 0.0114860185 5350.3773 + 122 -154.1866959570 0.201E-03 0.3425696206 0.0114834661 5354.9297 + 123 -154.1866877386 0.200E-03 0.3424859529 0.0114827379 5391.7042 + 124 -154.1866583086 0.200E-03 0.3422812280 0.0114784487 5424.5793 + 125 -154.1866243865 0.202E-03 0.3421161545 0.0114714745 5494.6587 + 126 -154.1866276407 0.200E-03 0.3421371827 0.0114720558 5527.3153 + 128 -154.1866395511 0.197E-03 0.3422308495 0.0114733723 5567.6297 + 129 -154.1865924547 0.196E-03 0.3419445644 0.0114655974 5569.7083 + 131 -154.1865868921 0.194E-03 0.3419205006 0.0114643054 5577.4392 + 132 -154.1865887217 0.193E-03 0.3419224789 0.0114647530 5604.9173 + 134 -154.1865995828 0.191E-03 0.3419715988 0.0114674394 5626.6802 + 135 -154.1866108346 0.190E-03 0.3420124477 0.0114700206 5632.3646 + 136 -154.1866190430 0.189E-03 0.3420716929 0.0114714327 5659.6019 + 137 -154.1866331766 0.188E-03 0.3421540924 0.0114739127 5753.2282 + 142 -154.1866388155 0.176E-03 0.3422407961 0.0114749362 5781.5703 + 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0.0114905607 6220.6204 + 165 -154.1866970756 0.160E-03 0.3425022089 0.0114876972 6246.7036 + 168 -154.1867348906 0.159E-03 0.3426906753 0.0114956054 6274.9284 + 169 -154.1867344624 0.158E-03 0.3427326030 0.0114943716 6320.8005 + 170 -154.1867213402 0.158E-03 0.3426595536 0.0114916799 6340.1913 + 171 -154.1867011208 0.156E-03 0.3425133986 0.0114890514 6364.4343 + 172 -154.1867070531 0.155E-03 0.3425310562 0.0114905847 6421.5942 + 174 -154.1867009079 0.154E-03 0.3424457389 0.0114908704 6432.0752 + 175 -154.1867011308 0.153E-03 0.3424573367 0.0114907075 6457.7456 + 176 -154.1866834688 0.153E-03 0.3423220757 0.0114883896 6480.3733 + 177 -154.1866928835 0.152E-03 0.3423352988 0.0114911962 6538.0402 + 181 -154.1866386975 0.148E-03 0.3419336088 0.0114839768 6549.3255 + 182 -154.1866140330 0.150E-03 0.3417927951 0.0114796797 6557.3884 + 185 -154.1866119349 0.148E-03 0.3417888473 0.0114791198 6631.5945 + 188 -154.1866058582 0.147E-03 0.3417516644 0.0114785064 6661.1620 + 189 -154.1866079375 0.146E-03 0.3417589909 0.0114790400 6662.4932 + 190 -154.1865921539 0.148E-03 0.3416547488 0.0114763046 6688.5664 + 194 -154.1865738973 0.147E-03 0.3415431553 0.0114733570 6708.0469 + 196 -154.1865585375 0.146E-03 0.3414200961 0.0114714128 6720.4500 + 198 -154.1865459491 0.145E-03 0.3413963760 0.0114679594 6743.5594 + 201 -154.1865324501 0.144E-03 0.3412700557 0.0114668097 6760.0932 + 203 -154.1865208925 0.143E-03 0.3412369860 0.0114638525 6767.8778 + 204 -154.1865231967 0.143E-03 0.3412572550 0.0114639684 6772.4604 + 205 -154.1865314714 0.142E-03 0.3412888560 0.0114658148 6792.4399 + 206 -154.1865292784 0.141E-03 0.3412733498 0.0114654224 6809.9332 + 208 -154.1865423876 0.141E-03 0.3413592864 0.0114675003 6825.4068 + 210 -154.1865294883 0.140E-03 0.3413049189 0.0114647874 6840.1962 + 212 -154.1865431946 0.138E-03 0.3413653505 0.0114674722 6852.4444 + 213 -154.1865432359 0.138E-03 0.3413810545 0.0114671311 6874.0393 + 215 -154.1865633315 0.139E-03 0.3415092623 0.0114704987 6876.1563 + 216 -154.1865624422 0.138E-03 0.3414698962 0.0114712236 6915.2264 + 217 -154.1865641178 0.138E-03 0.3414608634 0.0114720255 6929.8325 + 218 -154.1865590580 0.137E-03 0.3414196194 0.0114714361 6938.6443 + 220 -154.1865387833 0.137E-03 0.3412880175 0.0114682176 6963.5684 + 222 -154.1865383041 0.136E-03 0.3413176864 0.0114676398 6972.4267 + 223 -154.1865210275 0.136E-03 0.3412502396 0.0114640350 6975.2363 + 224 -154.1865190358 0.138E-03 0.3412453405 0.0114638484 7009.3533 + 227 -154.1865229311 0.138E-03 0.3412355468 0.0114652860 7024.3277 + 228 -154.1865584617 0.142E-03 0.3414605957 0.0114712588 7035.9448 + 229 -154.1865532109 0.141E-03 0.3414237648 0.0114705031 7087.6042 + 231 -154.1865660018 0.140E-03 0.3415247038 0.0114722496 7103.3338 + 234 -154.1865690709 0.140E-03 0.3415579368 0.0114724035 7113.4583 + 235 -154.1865712344 0.139E-03 0.3415542347 0.0114731672 7173.6944 + 241 -154.1865884230 0.138E-03 0.3416778439 0.0114754312 7179.4137 + 244 -154.1865800660 0.136E-03 0.3416036062 0.0114747421 7199.3546 + 245 -154.1865777941 0.136E-03 0.3415907572 0.0114742306 7218.8232 + 247 -154.1865739809 0.135E-03 0.3415338056 0.0114744540 7234.2597 + 248 -154.1865751711 0.134E-03 0.3415342492 0.0114748610 7238.4974 + 250 -154.1865554155 0.134E-03 0.3413683368 0.0114726470 7260.0452 + 252 -154.1865470483 0.133E-03 0.3413038976 0.0114715157 7265.2160 + 253 -154.1865599918 0.131E-03 0.3413516126 0.0114751740 7304.1405 + 255 -154.1865464925 0.131E-03 0.3412770761 0.0114727392 7321.9738 + 257 -154.1865535743 0.130E-03 0.3413379770 0.0114733118 7343.0030 + 258 -154.1865661059 0.130E-03 0.3413999364 0.0114759021 7350.1654 + 260 -154.1865642473 0.129E-03 0.3413538863 0.0114765866 7365.4575 + 261 -154.1865560517 0.129E-03 0.3413109362 0.0114749992 7373.1473 + 262 -154.1865514622 0.129E-03 0.3412663896 0.0114746390 7398.4149 + 264 -154.1865468585 0.128E-03 0.3412354162 0.0114741804 7423.4454 + 265 -154.1865432650 0.128E-03 0.3411888256 0.0114741892 7436.7848 + 266 -154.1865375328 0.127E-03 0.3411502110 0.0114733940 7449.3114 + 267 -154.1865432355 0.127E-03 0.3411764804 0.0114746275 7463.9541 + 269 -154.1865454420 0.122E-03 0.3411844273 0.0114754454 7483.3501 + 271 -154.1865397740 0.121E-03 0.3411851438 0.0114736407 7491.8475 + 272 -154.1865309015 0.121E-03 0.3411223918 0.0114723768 7534.0763 + 277 -154.1865384184 0.119E-03 0.3411503092 0.0114742607 7544.1358 + 278 -154.1865327018 0.119E-03 0.3411162613 0.0114733957 7576.4094 + 283 -154.1865346375 0.118E-03 0.3411909482 0.0114725539 7580.5491 + 284 -154.1865353953 0.117E-03 0.3411946550 0.0114726178 7604.4975 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.597912 GB ] [ VIRT MEM : 17.788006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26045.116815 s ] [ CPU TIME: 1797808.583437 s ] <<<<< .. + +* Number of generators 11156101 + +.. >>>>> [ RES MEM : 10.597912 GB ] [ VIRT MEM : 17.788006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26045.140955 s ] [ CPU TIME: 1797808.607462 s ] <<<<< .. + +* Number of selectors 11156101 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +Summary at N_det = 11433364 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12630979 +# PT2 -0.06025465 0.00012055 +# rPT2 -0.05957094 0.00011918 +# +# E+PT2 -154.18656444 0.00012055 +# E+rPT2 -154.18588073 0.00011918 +# ============ ============================= + + N_det = 11433364 + N_states = 1 + N_sop = 393521 + + * State 1 + < S^2 > = 2.020597202086145E-011 + E = -154.126309788618 + Variance = 0.341388254647322 + PT norm = 0.107131840252119 + PT2 = -6.025464815527064E-002 + rPT2 = -5.957093871904103E-002 + E+PT2 = -154.186564436773 +/- 1.205483227144192E-004 + E+rPT2 = -154.185880727337 +/- 1.191804610093917E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.854459995100 + Vee = 148.796814120069 + Vecp = 0.000000000000000E+000 + T = 154.062989925675 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0621 -154.20173078 + -0.0638 -154.20577255 + -0.0671 -154.20724492 + -0.0726 -154.20646395 + -0.0787 -154.21407160 + -0.0824 -154.23107540 + -0.0854 -154.24528651 + =========== =================== + +Wall time: 7:14:30 + diff --git a/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.natorb.out b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.natorb.out new file mode 100644 index 0000000..e693ec4 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.natorb.out @@ -0,0 +1,201 @@ +Date: 27/02/2021 06:56:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015361 s ] [ CPU TIME: 0.030648 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.023562 s ] [ CPU TIME: 0.031149 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046345 s ] [ CPU TIME: 0.032015 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062016 s ] [ CPU TIME: 0.033095 s ] <<<<< .. + + Read mo_occ +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109871 s ] [ CPU TIME: 1.464911 s ] <<<<< .. + +* Number of virtual MOs 0 + Virtual MOs: + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132220 s ] [ CPU TIME: 2.758556 s ] <<<<< .. + + Read mo_coef + * mo_label Canonical +* Number of determinants 11433364 +* Dimension of the psi arrays 11433364 +* N_int 2 + Read psi_det +* Number of unique beta determinants 1082937 +* Number of unique alpha determinants 1082937 + Read psi_coef 11433364 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.417496 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.216224 s ] [ CPU TIME: 2510.526108 s ] <<<<< .. + +* Number of active MOs 76 +* Number of core MOs 4 +* Number of inactive MOs 0 + Core MOs: + 1 2 3 4 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 + Core, Inactive and Active MOs: + 1 2 3 4 5 6 + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 + +.. >>>>> [ RES MEM : 2.417660 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.228642 s ] [ CPU TIME: 2511.406875 s ] <<<<< .. + +MOs are now **Natural** + +Eigenvalues +----------- + +======== ================ ================ + MO Eigenvalue Cumulative +======== ================ ================ + 1 2.0000000000 2.0000000000 + 2 2.0000000000 4.0000000000 + 3 2.0000000000 6.0000000000 + 4 2.0000000000 8.0000000000 + 5 1.9842374622 9.9842374622 + 6 1.9803430583 11.9645805205 + 7 1.9803168893 13.9448974098 + 8 1.9776544807 15.9225518905 + 9 1.9759812340 17.8985331245 + 10 1.9680368063 19.8665699307 + 11 1.9680020817 21.8345720124 + 12 1.9655003848 23.8000723972 + 13 1.9162531297 25.7163255269 + 14 1.0654658200 26.7817913469 + 15 0.9198071357 27.7015984826 + 16 0.0713193240 27.7729178066 + 17 0.0210226644 27.7939404710 + 18 0.0206868106 27.8146272816 + 19 0.0180545645 27.8326818461 + 20 0.0176661190 27.8503479650 + 21 0.0154949644 27.8658429295 + 22 0.0137485771 27.8795915065 + 23 0.0137404105 27.8933319170 + 24 0.0099514349 27.9032833519 + 25 0.0072522889 27.9105356407 + 26 0.0071390496 27.9176746903 + 27 0.0060899095 27.9237645998 + 28 0.0059386016 27.9297032014 + 29 0.0056209694 27.9353241708 + 30 0.0053721801 27.9406963509 + 31 0.0050173378 27.9457136886 + 32 0.0049432242 27.9506569129 + 33 0.0044945962 27.9551515091 + 34 0.0040573517 27.9592088608 + 35 0.0031791309 27.9623879917 + 36 0.0031627933 27.9655507850 + 37 0.0024968327 27.9680476177 + 38 0.0024539980 27.9705016157 + 39 0.0024483944 27.9729500100 + 40 0.0023038802 27.9752538902 + 41 0.0022646037 27.9775184939 + 42 0.0021190022 27.9796374961 + 43 0.0016400098 27.9812775059 + 44 0.0015967176 27.9828742235 + 45 0.0013945616 27.9842687850 + 46 0.0012672807 27.9855360658 + 47 0.0012020648 27.9867381305 + 48 0.0011922607 27.9879303912 + 49 0.0011900928 27.9891204840 + 50 0.0010750479 27.9901955320 + 51 0.0010217104 27.9912172424 + 52 0.0009419904 27.9921592327 + 53 0.0009408329 27.9931000656 + 54 0.0009304298 27.9940304954 + 55 0.0007520385 27.9947825340 + 56 0.0005780610 27.9953605950 + 57 0.0005322160 27.9958928109 + 58 0.0004543705 27.9963471815 + 59 0.0003771451 27.9967243266 + 60 0.0003758669 27.9971001935 + 61 0.0003515990 27.9974517925 + 62 0.0002977106 27.9977495031 + 63 0.0002854813 27.9980349845 + 64 0.0002691535 27.9983041379 + 65 0.0002444710 27.9985486090 + 66 0.0002405998 27.9987892088 + 67 0.0002169353 27.9990061441 + 68 0.0001733711 27.9991795151 + 69 0.0001255008 27.9993050160 + 70 0.0001168321 27.9994218480 + 71 0.0001131890 27.9995350371 + 72 0.0000872360 27.9996222731 + 73 0.0000806486 27.9997029217 + 74 0.0000651687 27.9997680904 + 75 0.0000649015 27.9998329919 + 76 0.0000632533 27.9998962451 + 77 0.0000356600 27.9999319051 + 78 0.0000332094 27.9999651146 + 79 0.0000212351 27.9999863496 + 80 0.0000136504 28.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.422585 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.251264 s ] [ CPU TIME: 2513.006542 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422810 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.252096 s ] [ CPU TIME: 2513.066341 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:02:07 + diff --git a/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.nofci.out b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.nofci.out new file mode 100644 index 0000000..a07d3d1 --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.nofci.out @@ -0,0 +1,5084 @@ +Date: 27/02/2021 06:58:42 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +* mo_num 80 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.028961 s ] [ CPU TIME: 1.878469 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030606 s ] [ CPU TIME: 1.977562 s ] <<<<< .. + +* N_int 2 + MO map initialized: 5250420 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050124 s ] [ CPU TIME: 3.146868 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051234 s ] [ CPU TIME: 3.214193 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057976 s ] [ CPU TIME: 3.618480 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060636 s ] [ CPU TIME: 3.781749 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063711 s ] [ CPU TIME: 3.964774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067269 s ] [ CPU TIME: 4.182211 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070823 s ] [ CPU TIME: 4.411318 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071484 s ] [ CPU TIME: 4.454669 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132934 s ] [ CPU TIME: 7.473797 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135709 s ] [ CPU TIME: 7.660397 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141921 s ] [ CPU TIME: 8.076309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156057 s ] [ CPU TIME: 9.021892 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 35.7465801239014 MB + Number of AO integrals : 3212427 + cpu time : 90.0345900000000 s + wall time : 1.54982209205627 s ( x 58.0935001904275 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.073017 GB ] [ VIRT MEM : 5.165722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.643713 s ] [ CPU TIME: 94.784169 s ] <<<<< .. + + Buffers : 17.57608 MB / core + 2.380952 % in 3.20518803596497 s 58.7155075073242 MB + Molecular integrals provided: + Size of MO map 57.5962181091309 MB + Number of MO integrals: 2991073 + cpu time : 242.885186000000 s + wall time : 3.59807705879211 s ( x 67.5041645943896 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.723064 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.221034 s ] [ CPU TIME: 337.489068 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.723064 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.221960 s ] [ CPU TIME: 337.555178 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 100000 + Read psi_coef 1 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.724037 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.239799 s ] [ CPU TIME: 338.819931 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.724037 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.240372 s ] [ CPU TIME: 338.861200 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727058 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.290193 s ] [ CPU TIME: 342.393692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.727131 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.553399 s ] [ CPU TIME: 355.051684 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727131 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.554052 s ] [ CPU TIME: 355.096870 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.727367 GB ] [ VIRT MEM : 5.904530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.555158 s ] [ CPU TIME: 355.170266 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.557032 s ] [ CPU TIME: 355.300667 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.557649 s ] [ CPU TIME: 355.343634 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.568326 s ] [ CPU TIME: 356.079073 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.568939 s ] [ CPU TIME: 356.121647 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100708 GB ] [ VIRT MEM : 7.795086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.809261 s ] [ CPU TIME: 373.261575 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 1.100708 GB ] [ VIRT MEM : 7.795086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.824810 s ] [ CPU TIME: 374.363447 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.839752 s ] [ CPU TIME: 375.142691 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.840520 s ] [ CPU TIME: 375.195888 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.843605 s ] [ CPU TIME: 375.411441 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.852682 s ] [ CPU TIME: 376.045117 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.857233 s ] [ CPU TIME: 376.362497 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.857902 s ] [ CPU TIME: 376.409243 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.858570 s ] [ CPU TIME: 376.455837 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.859852 s ] [ CPU TIME: 376.545055 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.860127 s ] [ CPU TIME: 376.564834 s ] <<<<< .. + +* Nuclear repulsion energy 98.86834616073720 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.860821 s ] [ CPU TIME: 376.612697 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.108444 GB ] [ VIRT MEM : 7.864292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.868883 s ] [ CPU TIME: 377.174747 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.108444 GB ] [ VIRT MEM : 7.864292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.869536 s ] [ CPU TIME: 377.220370 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of occupation patterns 1 + +.. >>>>> [ RES MEM : 1.109062 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.870601 s ] [ CPU TIME: 377.279986 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109062 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.871313 s ] [ CPU TIME: 377.330651 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109303 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.874309 s ] [ CPU TIME: 377.540600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.109943 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.875064 s ] [ CPU TIME: 377.585873 s ] <<<<< .. + +* Energy of state 1 -153.5912225979623 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.037670 s ] [ CPU TIME: 389.091768 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.038385 s ] [ CPU TIME: 389.143382 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039156 s ] [ CPU TIME: 389.198224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039449 s ] [ CPU TIME: 389.219639 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039742 s ] [ CPU TIME: 389.240348 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.5912225979623 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 76 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.112370 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.083233 s ] [ CPU TIME: 391.578007 s ] <<<<< .. + + n_d = 4 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113098 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.345472 s ] [ CPU TIME: 403.758360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.113834 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.350518 s ] [ CPU TIME: 404.113741 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 10 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.113876 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.427889 s ] [ CPU TIME: 409.581912 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2120363383163690E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.59122260 +# PT2 -0.80321519 0.00000000 +# rPT2 -0.33335437 0.00000000 +# +# E+PT2 -154.39443779 0.00000000 +# E+rPT2 -153.92457697 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -153.591222597962 + Variance = 1.62730932940738 + PT norm = 1.18722091329902 + PT2 = -0.803215193392271 + rPT2 = -0.333354372776192 + E+PT2 = -154.394437791355 +/- 0.000000000000000E+000 + E+rPT2 = -153.924576970739 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113876 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.428802 s ] [ CPU TIME: 409.647558 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.758816350537 + Vee = 149.599007710726 + Vecp = 0.000000000000000E+000 + T = 153.700239881112 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.515921 s ] [ CPU TIME: 415.808936 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.518882 s ] [ CPU TIME: 416.012607 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.521692 s ] [ CPU TIME: 416.201568 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.114746 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.543912 s ] [ CPU TIME: 417.738258 s ] <<<<< .. + +* Energy of state 1 -153.6898708191933 +* S^2 of state 1 0.5864093285939467E-17 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.114918 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.836836 s ] [ CPU TIME: 438.426900 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.114918 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.837118 s ] [ CPU TIME: 438.447596 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6898708191933 + +.. >>>>> [ RES MEM : 1.118439 GB ] [ VIRT MEM : 7.887253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.843559 s ] [ CPU TIME: 438.903208 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.118439 GB ] [ VIRT MEM : 7.887253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.843839 s ] [ CPU TIME: 438.923611 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3578367456793785E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -154.2780744629 0.00 1.5024640546 0.2647914679 0.1787 +========== ================= =========== =============== =============== ================= + n_d = 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.121605 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.043387 s ] [ CPU TIME: 452.124578 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 1.121605 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.043658 s ] [ CPU TIME: 452.144170 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1647429834684561 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.68987082 +# PT2 -0.58820364 0.00000000 +# rPT2 -0.46505978 0.00000000 +# +# E+PT2 -154.27807446 0.00000000 +# E+rPT2 -154.15493060 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + N_sop = 5 + + * State 1 + < S^2 > = 5.864093285939467E-018 + E = -153.689870819193 + Variance = 1.50246405461713 + PT norm = 0.514578922869602 + PT2 = -0.588203643699560 + rPT2 = -0.465059781510090 + E+PT2 = -154.278074462893 +/- 0.000000000000000E+000 + E+rPT2 = -154.154930600703 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.836935917720 + Vee = 149.509065041097 + Vecp = 0.000000000000000E+000 + T = 153.769653896693 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3334 -153.34153797 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.121632 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.141847 s ] [ CPU TIME: 459.008791 s ] <<<<< .. + +* Energy of state 1 -153.7112577055513 +* S^2 of state 1 -0.1571212502878476E-18 +* Saved determinants 25 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 15 +* Number of unique alpha determinants 15 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.254151 s ] [ CPU TIME: 466.782996 s ] <<<<< .. + +* Number of generators 25 + +.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.254426 s ] [ CPU TIME: 466.803155 s ] <<<<< .. + +* Number of selectors 25 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7112577055513 + +.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.258056 s ] [ CPU TIME: 467.059599 s ] <<<<< .. + +* Number of generators 25 + +.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.258328 s ] [ CPU TIME: 467.079196 s ] <<<<< .. + +* Number of selectors 25 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 25 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3740823827683926E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 24 -154.2565431221 0.00 1.4471655472 0.2337054083 0.2828 +========== ================= =========== =============== =============== ================= + n_d = 25 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.122074 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.559978 s ] [ CPU TIME: 483.329303 s ] <<<<< .. + +* Number of generators 25 + +.. >>>>> [ RES MEM : 1.122074 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.560250 s ] [ CPU TIME: 483.348430 s ] <<<<< .. + +* Number of selectors 25 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2037701843923651 + +Summary at N_det = 25 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.71125771 +# PT2 -0.54528542 0.00000000 +# rPT2 -0.44198997 0.00000000 +# +# E+PT2 -154.25654312 0.00000000 +# E+rPT2 -154.15324768 0.00000000 +# ============ ============================= + + N_det = 25 + N_states = 1 + N_sop = 15 + + * State 1 + < S^2 > = -1.571212502878476E-019 + E = -153.711257705551 + Variance = 1.44716554720158 + PT norm = 0.483430872314661 + PT2 = -0.545285416552020 + rPT2 = -0.441989970118026 + E+PT2 = -154.256543122103 +/- 0.000000000000000E+000 + E+rPT2 = -154.153247675669 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.877686920320 + Vee = 149.480351632776 + Vecp = 0.000000000000000E+000 + T = 153.817731421255 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4651 -154.12100485 + -0.3334 -153.30833663 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.124043 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.623232 s ] [ CPU TIME: 487.549169 s ] <<<<< .. + +* Energy of state 1 -153.7236973542396 +* S^2 of state 1 -0.6071756860552303E-17 +* Saved determinants 52 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 29 +* Number of unique alpha determinants 29 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.670013 s ] [ CPU TIME: 490.760455 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.670295 s ] [ CPU TIME: 490.780772 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7236973542396 + +.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.674205 s ] [ CPU TIME: 491.053323 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.674507 s ] [ CPU TIME: 491.073674 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 52 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4033245295286179E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 51 -154.2478688792 0.00 1.4181029355 0.2191699833 0.2714 +========== ================= =========== =============== =============== ================= + n_d = 52 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.124264 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.962631 s ] [ CPU TIME: 509.229210 s ] <<<<< .. + +* Number of generators 52 + +.. >>>>> [ RES MEM : 1.124264 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.962975 s ] [ CPU TIME: 509.254096 s ] <<<<< .. + +* Number of selectors 52 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2260205928522826 + +Summary at N_det = 52 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.72369735 +# PT2 -0.52417152 0.00000000 +# rPT2 -0.42994130 0.00000000 +# +# E+PT2 -154.24786888 0.00000000 +# E+rPT2 -154.15363865 0.00000000 +# ============ ============================= + + N_det = 52 + N_states = 1 + N_sop = 22 + + * State 1 + < S^2 > = -6.071756860552303E-018 + E = -153.723697354240 + Variance = 1.41810293547660 + PT norm = 0.468155939129851 + PT2 = -0.524171524934951 + rPT2 = -0.429941297847450 + E+PT2 = -154.247868879175 +/- 0.000000000000000E+000 + E+rPT2 = -154.153638652087 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.885461645248 + Vee = 149.462871853891 + Vecp = 0.000000000000000E+000 + T = 153.830546276381 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4420 -154.16759014 + -0.4651 -154.13539927 + -0.3334 -153.29648706 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.125439 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.002935 s ] [ CPU TIME: 512.032125 s ] <<<<< .. + +* Energy of state 1 -153.7406929786238 +* S^2 of state 1 0.3965910655206456E-17 +* Saved determinants 105 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 51 +* Number of unique alpha determinants 51 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.260410 s ] [ CPU TIME: 528.582829 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.260663 s ] [ CPU TIME: 528.601183 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7406929786238 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.264408 s ] [ CPU TIME: 528.865883 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.264660 s ] [ CPU TIME: 528.884011 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 105 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4607257805764675E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 102 -154.2388589492 0.00 1.3824824972 0.2015561515 0.4895 +========== ================= =========== =============== =============== ================= + n_d = 105 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.791917 s ] [ CPU TIME: 564.467394 s ] <<<<< .. + +* Number of generators 105 + +.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.792167 s ] [ CPU TIME: 564.486984 s ] <<<<< .. + +* Number of selectors 105 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2558538145915503 + +Summary at N_det = 105 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.74069298 +# PT2 -0.49816597 0.00000000 +# rPT2 -0.41460066 0.00000000 +# +# E+PT2 -154.23885895 0.00000000 +# E+rPT2 -154.15529364 0.00000000 +# ============ ============================= + + N_det = 105 + N_states = 1 + N_sop = 35 + + * State 1 + < S^2 > = 3.965910655206456E-018 + E = -153.740692978624 + Variance = 1.38248249716914 + PT norm = 0.448950054551601 + PT2 = -0.498165970618453 + rPT2 = -0.414600657658872 + E+PT2 = -154.238858949242 +/- 0.000000000000000E+000 + E+rPT2 = -154.155293636283 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.892996757423 + Vee = 149.436772651914 + Vecp = 0.000000000000000E+000 + T = 153.847184966147 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4299 -154.20002173 + -0.4420 -154.18672989 + -0.4651 -154.15590772 + -0.3334 -153.31572000 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.144947 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.021210 s ] [ CPU TIME: 580.549993 s ] <<<<< .. + +* Energy of state 1 -153.7640246065693 +* S^2 of state 1 -0.6999314072851843E-17 +* Saved determinants 215 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 100 +* Number of unique alpha determinants 100 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.111562 s ] [ CPU TIME: 586.786891 s ] <<<<< .. + +* Number of generators 214 + +.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.111886 s ] [ CPU TIME: 586.810756 s ] <<<<< .. + +* Number of selectors 214 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7640246065693 + +.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.115880 s ] [ CPU TIME: 587.092656 s ] <<<<< .. + +* Number of generators 214 + +.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.116154 s ] [ CPU TIME: 587.112621 s ] <<<<< .. + +* Number of selectors 214 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 214 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5798577442765236E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 208 -154.2269194612 0.00 1.3292259701 0.1789455802 0.7872 +========== ================= =========== =============== =============== ================= + n_d = 215 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.145920 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.921120 s ] [ CPU TIME: 641.802485 s ] <<<<< .. + +* Number of generators 214 + +.. >>>>> [ RES MEM : 1.145920 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.921399 s ] [ CPU TIME: 641.823341 s ] <<<<< .. + +* Number of selectors 214 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2970026333458760 + +Summary at N_det = 215 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.76402461 +# PT2 -0.46289485 0.00000000 +# rPT2 -0.39263462 0.00000000 +# +# E+PT2 -154.22691946 0.00000000 +# E+rPT2 -154.15665923 0.00000000 +# ============ ============================= + + N_det = 215 + N_states = 1 + N_sop = 64 + + * State 1 + < S^2 > = -6.999314072851843E-018 + E = -153.764024606569 + Variance = 1.32922597008301 + PT norm = 0.423019597841385 + PT2 = -0.462894854651994 + rPT2 = -0.392634624059579 + E+PT2 = -154.226919461221 +/- 0.000000000000000E+000 + E+rPT2 = -154.156659230629 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.889584074316 + Vee = 149.394333962360 + Vecp = 0.000000000000000E+000 + T = 153.862879344649 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4146 -154.18106872 + -0.4299 -154.18805221 + -0.4420 -154.18535552 + -0.4651 -154.16780744 + -0.3334 -153.40630590 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.104020 s ] [ CPU TIME: 654.769123 s ] <<<<< .. + +* Energy of state 1 -153.7918359961587 +* S^2 of state 1 -0.3744135241490021E-17 +* Saved determinants 432 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 187 +* Number of unique alpha determinants 187 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.232614 s ] [ CPU TIME: 663.647949 s ] <<<<< .. + +* Number of generators 428 + +.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.232900 s ] [ CPU TIME: 663.669083 s ] <<<<< .. + +* Number of selectors 428 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.7918359961587 + +.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.237444 s ] [ CPU TIME: 663.990389 s ] <<<<< .. + +* Number of generators 428 + +.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.237744 s ] [ CPU TIME: 664.011879 s ] <<<<< .. + +* Number of selectors 428 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 428 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8148698359727860E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 301 -154.2142380212 0.332E-02 1.2605950523 0.1562464444 1.0001 + 421 -154.2162855198 0.00 1.2628844434 0.1573138536 1.2646 +========== ================= =========== =============== =============== ================= + n_d = 432 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.250797 GB ] [ VIRT MEM : 8.173046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.522549 s ] [ CPU TIME: 751.478473 s ] <<<<< .. + +* Number of generators 428 + +.. >>>>> [ RES MEM : 1.250797 GB ] [ VIRT MEM : 8.173046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.522834 s ] [ CPU TIME: 751.500044 s ] <<<<< .. + +* Number of selectors 428 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3456031114670929 + +Summary at N_det = 432 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.79183600 +# PT2 -0.42444952 0.00000000 +# rPT2 -0.36675403 0.00000000 +# +# E+PT2 -154.21628552 0.00000000 +# E+rPT2 -154.15859003 0.00000000 +# ============ ============================= + + N_det = 432 + N_states = 1 + N_sop = 116 + + * State 1 + < S^2 > = -3.744135241490021E-018 + E = -153.791835996159 + Variance = 1.26288444337522 + PT norm = 0.396628104921121 + PT2 = -0.424449523686687 + rPT2 = -0.366754033369156 + E+PT2 = -154.216285519845 +/- 0.000000000000000E+000 + E+rPT2 = -154.158590029528 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.883458858243 + Vee = 149.344224751341 + Vecp = 0.000000000000000E+000 + T = 153.879051950006 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3926 -154.18595139 + -0.4146 -154.18387406 + -0.4299 -154.18651851 + -0.4420 -154.18539743 + -0.4651 -154.17491520 + -0.3334 -153.58106607 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.685467 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.006706 s ] [ CPU TIME: 786.097254 s ] <<<<< .. + +* Energy of state 1 -153.8355985493222 +* S^2 of state 1 -0.5280358367022306E-17 +* Saved determinants 868 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 319 +* Number of unique alpha determinants 319 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.105190 s ] [ CPU TIME: 792.649555 s ] <<<<< .. + +* Number of generators 868 + +.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.105496 s ] [ CPU TIME: 792.671368 s ] <<<<< .. + +* Number of selectors 868 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8355985493222 + +.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.110135 s ] [ CPU TIME: 793.000263 s ] <<<<< .. + +* Number of generators 868 + +.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.110417 s ] [ CPU TIME: 793.020991 s ] <<<<< .. + +* Number of selectors 868 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 868 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1287087187170982E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 311 -154.1888857776 0.544E-02 1.1193424927 0.1227118305 1.0013 + 721 -154.1946571121 0.379E-02 1.1317698395 0.1252150148 2.0063 + 855 -154.1961499480 0.00 1.1367700490 0.1257778541 2.2797 +========== ================= =========== =============== =============== ================= + n_d = 868 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.686481 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.408292 s ] [ CPU TIME: 949.614417 s ] <<<<< .. + +* Number of generators 868 + +.. >>>>> [ RES MEM : 1.686481 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.408592 s ] [ CPU TIME: 949.636573 s ] <<<<< .. + +* Number of selectors 868 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4257567925910245 + +Summary at N_det = 868 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.83559855 +# PT2 -0.36055140 0.00000000 +# rPT2 -0.32026869 0.00000000 +# +# E+PT2 -154.19614995 0.00000000 +# E+rPT2 -154.15586724 0.00000000 +# ============ ============================= + + N_det = 868 + N_states = 1 + N_sop = 225 + + * State 1 + < S^2 > = -5.280358367022306E-018 + E = -153.835598549322 + Variance = 1.13677004901386 + PT norm = 0.354651736310086 + PT2 = -0.360551398700194 + rPT2 = -0.320268690130489 + E+PT2 = -154.196149948022 +/- 0.000000000000000E+000 + E+rPT2 = -154.155867239453 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.910480113756 + Vee = 149.291300080581 + Vecp = 0.000000000000000E+000 + T = 153.915235323116 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3668 -154.13710811 + -0.3926 -154.15106509 + -0.4146 -154.15864495 + -0.4299 -154.16427844 + -0.4420 -154.16684794 + -0.4651 -154.16466854 + -0.3334 -153.83293753 + =========== =================== + +* Number of unique alpha determinants 510 +* Number of unique beta determinants 510 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.468860 s ] [ CPU TIME: 953.879153 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.469769 s ] [ CPU TIME: 953.944219 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.470359 s ] [ CPU TIME: 953.986712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.470657 s ] [ CPU TIME: 954.007887 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1741 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3940116614103317E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8356435847 0.000033 0.228E-01 + 2 -153.8833942933 0.000016 0.795E-02 + 3 -153.8856846594 0.000037 0.882E-03 + 4 -153.8868133465 0.000009 0.201E-03 + 5 -153.8870781035 0.000003 0.113E-04 + 6 -153.8870936651 0.000000 0.542E-06 + 7 -153.8870944668 0.000000 0.198E-07 + 8 -153.8870944994 0.000000 0.515E-09 + 9 -153.8870945002 0.000000 0.191E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.264683 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.630511 s ] [ CPU TIME: 965.413069 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.264683 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.630824 s ] [ CPU TIME: 965.435993 s ] <<<<< .. + +* Energy of state 1 -153.8870945002162 +* S^2 of state 1 0.6891694940066033E-10 +* Saved determinants 1741 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.264820 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.777876 s ] [ CPU TIME: 974.773180 s ] <<<<< .. + +* Number of generators 1737 + +.. >>>>> [ RES MEM : 1.264820 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.778163 s ] [ CPU TIME: 974.794563 s ] <<<<< .. + +* Number of selectors 1737 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8870945002162 + +.. >>>>> [ RES MEM : 1.264576 GB ] [ VIRT MEM : 8.308655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.788441 s ] [ CPU TIME: 975.519274 s ] <<<<< .. + +* Number of generators 1737 + +.. >>>>> [ RES MEM : 1.264576 GB ] [ VIRT MEM : 8.308655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.788740 s ] [ CPU TIME: 975.540610 s ] <<<<< .. + +* Number of selectors 1737 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 +* Number of tasks 1737 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2232754226773977E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1787535670 0.575E-03 0.9952468121 0.0931822962 1.5145 +========== ================= =========== =============== =============== ================= + n_d = 1741 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.265396 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.544919 s ] [ CPU TIME: 1096.788090 s ] <<<<< .. + +* Number of generators 1737 + +.. >>>>> [ RES MEM : 1.265396 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.545290 s ] [ CPU TIME: 1096.815587 s ] <<<<< .. + +* Number of selectors 1737 +* Number of comb teeth 62 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5200078442805793 + +Summary at N_det = 1741 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.88709450 +# PT2 -0.29156660 0.00012965 +# rPT2 -0.26671501 0.00011860 +# +# E+PT2 -154.17866110 0.00012965 +# E+rPT2 -154.15380951 0.00011860 +# ============ ============================= + + N_det = 1741 + N_states = 1 + N_sop = 410 + + * State 1 + < S^2 > = 6.891694940066033E-011 + E = -153.887094500216 + Variance = 0.994612003457429 + PT norm = 0.305248396038469 + PT2 = -0.291566602134663 + rPT2 = -0.266715008895228 + E+PT2 = -154.178661102351 +/- 1.296509862144231E-004 + E+rPT2 = -154.153809509111 +/- 1.186002226876587E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.970189512627 + Vee = 149.247632681232 + Vecp = 0.000000000000000E+000 + T = 153.967116170442 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3203 -154.14356133 + -0.3668 -154.14097191 + -0.3926 -154.14634213 + -0.4146 -154.15074225 + -0.4299 -154.15457401 + -0.4420 -154.15688578 + -0.4651 -154.15688199 + =========== =================== + +* Number of unique alpha determinants 889 +* Number of unique beta determinants 889 + +.. >>>>> [ RES MEM : 1.266251 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.594901 s ] [ CPU TIME: 1100.236316 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3484 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7371313869953156E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.8871268005 0.000021 0.210E-01 + 2 -153.9390417563 0.000009 0.362E-02 + 3 -153.9403582121 0.000005 0.376E-03 + 4 -153.9407936393 0.000001 0.851E-04 + 5 -153.9408950806 0.000000 0.613E-05 + 6 -153.9409028974 0.000000 0.206E-06 + 7 -153.9409032357 0.000000 0.633E-08 + 8 -153.9409032476 0.000000 0.195E-09 + 9 -153.9409032480 -0.000000 0.641E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.272007 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.657235 s ] [ CPU TIME: 1104.530774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.272007 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.657597 s ] [ CPU TIME: 1104.555313 s ] <<<<< .. + +* Energy of state 1 -153.9409032479658 +* S^2 of state 1 -0.2198160294033241E-10 +* Saved determinants 3484 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.505396 s ] [ CPU TIME: 1126.795328 s ] <<<<< .. + +* Number of generators 3480 + +.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.505670 s ] [ CPU TIME: 1126.815230 s ] <<<<< .. + +* Number of selectors 3480 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9409032479658 + +.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.513997 s ] [ CPU TIME: 1127.411207 s ] <<<<< .. + +* Number of generators 3480 + +.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.514277 s ] [ CPU TIME: 1127.432018 s ] <<<<< .. + +* Number of selectors 3480 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 +* Number of tasks 3480 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4120541960000992E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1695517400 0.598E-03 0.8449960482 0.0670329664 2.8627 + 35 -154.1702683454 0.687E-04 0.8492317823 0.0671375680 3.8809 +========== ================= =========== =============== =============== ================= + n_d = 3484 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.297073 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.644370 s ] [ CPU TIME: 1411.223734 s ] <<<<< .. + +* Number of generators 3480 + +.. >>>>> [ RES MEM : 1.297073 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.644666 s ] [ CPU TIME: 1411.245711 s ] <<<<< .. + +* Number of selectors 3480 +* Number of comb teeth 77 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6146071894551358 + +Summary at N_det = 3484 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.94090325 +# PT2 -0.22935852 0.00006251 +# rPT2 -0.21492897 0.00005858 +# +# E+PT2 -154.17026177 0.00006251 +# E+rPT2 -154.15583221 0.00005858 +# ============ ============================= + + N_det = 3484 + N_states = 1 + N_sop = 767 + + * State 1 + < S^2 > = -2.198160294033241E-011 + E = -153.940903247966 + Variance = 0.849195450896136 + PT norm = 0.259106877188020 + PT2 = -0.229358518477617 + rPT2 = -0.214928967006878 + E+PT2 = -154.170261766443 +/- 6.251129576233331E-005 + E+rPT2 = -154.155832214973 +/- 5.857854468906902E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.965123958143 + Vee = 149.161882820370 + Vecp = 0.000000000000000E+000 + T = 153.993991729070 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2667 -154.16422710 + -0.3203 -154.15502288 + -0.3668 -154.15020767 + -0.3926 -154.15156365 + -0.4146 -154.15339811 + -0.4299 -154.15538782 + -0.4420 -154.15670896 + =========== =================== + +* Number of unique alpha determinants 1528 +* Number of unique beta determinants 1528 + +.. >>>>> [ RES MEM : 1.297466 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.808733 s ] [ CPU TIME: 1422.847422 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 6972 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1388481631875038E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9409175273 0.000008 0.179E-01 + 2 -153.9923322316 0.000004 0.211E-02 + 3 -153.9934952442 0.000005 0.242E-03 + 4 -153.9937659839 0.000005 0.224E-04 + 5 -153.9938057643 0.000000 0.243E-05 + 6 -153.9938091418 0.000000 0.143E-06 + 7 -153.9938093614 0.000000 0.562E-08 + 8 -153.9938093720 0.000000 0.210E-09 + 9 -153.9938093724 0.000000 0.915E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.303493 GB ] [ VIRT MEM : 8.337715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.917572 s ] [ CPU TIME: 1430.662852 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.918332 s ] [ CPU TIME: 1430.718326 s ] <<<<< .. + +* Energy of state 1 -153.9938093724119 +* S^2 of state 1 0.3164206988385740E-10 +* Saved determinants 6972 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.110739 s ] [ CPU TIME: 1439.828413 s ] <<<<< .. + +* Number of generators 6961 + +.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.111050 s ] [ CPU TIME: 1439.851124 s ] <<<<< .. + +* Number of selectors 6961 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9938093724119 + +.. >>>>> [ RES MEM : 1.299362 GB ] [ VIRT MEM : 8.332237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.120436 s ] [ CPU TIME: 1440.505847 s ] <<<<< .. + +* Number of generators 6961 + +.. >>>>> [ RES MEM : 1.299362 GB ] [ VIRT MEM : 8.332237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.120752 s ] [ CPU TIME: 1440.528252 s ] <<<<< .. + +* Number of selectors 6961 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 +* Number of tasks 6961 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7898213889449834E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1666888898 0.675E-03 0.6939532737 0.0466288987 5.7024 + 46 -154.1667041067 0.669E-04 0.6945197679 0.0466098484 6.7174 +========== ================= =========== =============== =============== ================= + n_d = 6972 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.308392 GB ] [ VIRT MEM : 8.332985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.062950 s ] [ CPU TIME: 1920.022432 s ] <<<<< .. + +* Number of generators 6961 + +.. >>>>> [ RES MEM : 1.308392 GB ] [ VIRT MEM : 8.332985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.063253 s ] [ CPU TIME: 1920.045014 s ] <<<<< .. + +* Number of selectors 6961 +* Number of comb teeth 90 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7054610962213455 + +Summary at N_det = 6972 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -153.99380937 +# PT2 -0.17289512 0.00006091 +# rPT2 -0.16519522 0.00005820 +# +# E+PT2 -154.16670449 0.00006091 +# E+rPT2 -154.15900459 0.00005820 +# ============ ============================= + + N_det = 6972 + N_states = 1 + N_sop = 1487 + + * State 1 + < S^2 > = 3.164206988385740E-011 + E = -153.993809372412 + Variance = 0.694495241626096 + PT norm = 0.215895669050413 + PT2 = -0.172895120033236 + rPT2 = -0.165195215757369 + E+PT2 = -154.166704492445 +/- 6.091027240794827E-005 + E+rPT2 = -154.159004588169 +/- 5.819762634328193E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.946732479589 + Vee = 149.065084482531 + Vecp = 0.000000000000000E+000 + T = 154.019492463909 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2149 -154.16954192 + -0.2667 -154.16723106 + -0.3203 -154.16138479 + -0.3668 -154.15707992 + -0.3926 -154.15692531 + -0.4146 -154.15750991 + -0.4299 -154.15845738 + =========== =================== + +* Number of unique alpha determinants 2748 +* Number of unique beta determinants 2748 + +.. >>>>> [ RES MEM : 1.298164 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.157304 s ] [ CPU TIME: 1926.658702 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 13945 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2673650160431862E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -153.9938168191 0.000004 0.133E-01 + 2 -154.0365641934 0.000002 0.544E-03 + 3 -154.0373727056 0.000000 0.117E-03 + 4 -154.0374548198 0.000000 0.489E-05 + 5 -154.0374622533 0.000000 0.297E-06 + 6 -154.0374627427 0.000000 0.204E-07 + 7 -154.0374627800 0.000000 0.127E-08 + 8 -154.0374627828 0.000000 0.954E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.314922 GB ] [ VIRT MEM : 8.337399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.381512 s ] [ CPU TIME: 1942.698294 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.309372 GB ] [ VIRT MEM : 8.328030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.382686 s ] [ CPU TIME: 1942.784155 s ] <<<<< .. + +* Energy of state 1 -154.0374627827536 +* S^2 of state 1 0.1054578772853155E-10 +* Saved determinants 13945 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.303612 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.678913 s ] [ CPU TIME: 1956.131554 s ] <<<<< .. + +* Number of generators 13902 + +.. >>>>> [ RES MEM : 1.303612 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.679231 s ] [ CPU TIME: 1956.154897 s ] <<<<< .. + +* Number of selectors 13902 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0374627827536 + +.. >>>>> [ RES MEM : 1.304188 GB ] [ VIRT MEM : 8.325695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.690841 s ] [ CPU TIME: 1956.976063 s ] <<<<< .. + +* Number of generators 13902 + +.. >>>>> [ RES MEM : 1.304188 GB ] [ VIRT MEM : 8.325695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.691147 s ] [ CPU TIME: 1956.998326 s ] <<<<< .. + +* Number of selectors 13902 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 +* Number of tasks 14212 +* Number of fragmented tasks 310 +* Number of threads for PT2 72 +* Memory (Gb) 0.1545388383418322 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1673609679 0.501E-03 0.5607877432 0.0326086782 5.4338 + 20 -154.1675551428 0.174E-03 0.5616026800 0.0326735533 6.4534 +========== ================= =========== =============== =============== ================= + n_d = 13945 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.389477 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.199443 s ] [ CPU TIME: 2484.409313 s ] <<<<< .. + +* Number of generators 13902 + +.. >>>>> [ RES MEM : 1.389477 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.199766 s ] [ CPU TIME: 2484.433006 s ] <<<<< .. + +* Number of selectors 13902 +* Number of comb teeth 98 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7772710276106397 + +Summary at N_det = 13945 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.03746278 +# PT2 -0.12999812 0.00017646 +# rPT2 -0.12588786 0.00017088 +# +# E+PT2 -154.16746091 0.00017646 +# E+rPT2 -154.16335064 0.00017088 +# ============ ============================= + + N_det = 13945 + N_states = 1 + N_sop = 2877 + + * State 1 + < S^2 > = 1.054578772853155E-011 + E = -154.037462782754 + Variance = 0.561256670066512 + PT norm = 0.180693690212926 + PT2 = -0.129998123890429 + rPT2 = -0.125887858900804 + E+PT2 = -154.167460906644 +/- 1.764636889230330E-004 + E+rPT2 = -154.163350641654 +/- 1.708842813068750E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.961528116417 + Vee = 149.012634631893 + Vecp = 0.000000000000000E+000 + T = 154.043084541033 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1652 -154.17726955 + -0.2149 -154.17348680 + -0.2667 -154.17083219 + -0.3203 -154.16627798 + -0.3668 -154.16253106 + -0.3926 -154.16177412 + -0.4146 -154.16174793 + =========== =================== + +* Number of unique alpha determinants 5332 +* Number of unique beta determinants 5332 + +.. >>>>> [ RES MEM : 1.394089 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.315219 s ] [ CPU TIME: 2492.559019 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 27898 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5287455394864082E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0374658836 0.000002 0.819E-02 + 2 -154.0647891495 0.000001 0.950E-03 + 3 -154.0656878073 0.000001 0.106E-03 + 4 -154.0659226588 0.000001 0.489E-04 + 5 -154.0660146867 0.000000 0.468E-05 + 6 -154.0660243800 0.000000 0.244E-06 + 7 -154.0660249100 0.000000 0.155E-07 + 8 -154.0660249443 0.000000 0.150E-08 + 9 -154.0660249478 0.000000 0.173E-09 + 10 -154.0660249482 0.000000 0.194E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.429489 GB ] [ VIRT MEM : 8.434246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.207413 s ] [ CPU TIME: 2555.745445 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.415760 GB ] [ VIRT MEM : 8.415302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.211903 s ] [ CPU TIME: 2556.063986 s ] <<<<< .. + +* Energy of state 1 -154.0660249481983 +* S^2 of state 1 0.9679652637926983E-11 +* Saved determinants 27898 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.412891 GB ] [ VIRT MEM : 8.405209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.791852 s ] [ CPU TIME: 2584.937406 s ] <<<<< .. + +* Number of generators 27787 + +.. >>>>> [ RES MEM : 1.412891 GB ] [ VIRT MEM : 8.405209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.792217 s ] [ CPU TIME: 2584.964651 s ] <<<<< .. + +* Number of selectors 27787 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.0660249481983 + +.. >>>>> [ RES MEM : 1.413651 GB ] [ VIRT MEM : 8.406876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.805838 s ] [ CPU TIME: 2585.941843 s ] <<<<< .. + +* Number of generators 27787 + +.. >>>>> [ RES MEM : 1.413651 GB ] [ VIRT MEM : 8.406876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.806175 s ] [ CPU TIME: 2585.966837 s ] <<<<< .. + +* Number of selectors 27787 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 28489 +* Number of fragmented tasks 351 +* Number of threads for PT2 72 +* Memory (Gb) 0.3056907485798001 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1712242642 0.125E-02 0.4758748712 0.0251291659 6.1958 + 14 -154.1714485979 0.258E-03 0.4765148637 0.0252089727 7.4731 + 18 -154.1716411550 0.197E-03 0.4774622921 0.0252493200 8.4976 +========== ================= =========== =============== =============== ================= + n_d = 27898 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.718258 GB ] [ VIRT MEM : 8.685112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.589913 s ] [ CPU TIME: 3276.714515 s ] <<<<< .. + +* Number of generators 27787 + +.. >>>>> [ RES MEM : 1.718258 GB ] [ VIRT MEM : 8.685112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.590259 s ] [ CPU TIME: 3276.739646 s ] <<<<< .. + +* Number of selectors 27787 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8192490274343756 + +Summary at N_det = 27898 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.06602495 +# PT2 -0.10583957 0.00020069 +# rPT2 -0.10322857 0.00019574 +# +# E+PT2 -154.17186451 0.00020069 +# E+rPT2 -154.16925352 0.00019574 +# ============ ============================= + + N_det = 27898 + N_states = 1 + N_sop = 5348 + + * State 1 + < S^2 > = 9.679652637926983E-012 + E = -154.066024948198 + Variance = 0.478710107098328 + PT norm = 0.159038761980034 + PT2 = -0.105839566538067 + rPT2 = -0.103228572416361 + E+PT2 = -154.171864514736 +/- 2.006922734141321E-004 + E+rPT2 = -154.169253520615 +/- 1.957413239413020E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.978697196497 + Vee = 148.978514419374 + Vecp = 0.000000000000000E+000 + T = 154.065811668188 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1259 -154.19614518 + -0.1652 -154.18480904 + -0.2149 -154.17914672 + -0.2667 -154.17565527 + -0.3203 -154.17131735 + -0.3668 -154.16774436 + -0.3926 -154.16664426 + =========== =================== + +* Number of unique alpha determinants 10339 +* Number of unique beta determinants 10339 + +.. >>>>> [ RES MEM : 1.719765 GB ] [ VIRT MEM : 8.683437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.800869 s ] [ CPU TIME: 3291.625602 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 55802 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1046723872423172 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0660256202 0.000000 0.522E-02 + 2 -154.0828023014 0.000001 0.193E-02 + 3 -154.0839418075 0.000002 0.348E-03 + 4 -154.0849440148 0.000002 0.487E-03 + 5 -154.0858874801 0.000001 0.749E-04 + 6 -154.0860632794 0.000000 0.934E-05 + 7 -154.0860851827 0.000000 0.950E-06 + 8 -154.0860873114 0.000000 0.898E-07 + 9 -154.0860875173 0.000000 0.103E-07 + 10 -154.0860875398 0.000000 0.102E-08 + 11 -154.0860875422 0.000000 0.968E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.777550 GB ] [ VIRT MEM : 8.750595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.555178 s ] [ CPU TIME: 3417.610347 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.747723 GB ] [ VIRT MEM : 8.712502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.559537 s ] [ CPU TIME: 3417.920215 s ] <<<<< .. + +* Energy of state 1 -154.0860875421745 +* S^2 of state 1 0.6691978769282499E-10 +* Saved determinants 55802 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.728085 GB ] [ VIRT MEM : 8.688416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.357628 s ] [ CPU TIME: 3452.385275 s ] <<<<< .. + +* Number of generators 55507 + +.. >>>>> [ RES MEM : 1.728085 GB ] [ VIRT MEM : 8.688416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.358014 s ] [ CPU TIME: 3452.414547 s ] <<<<< .. + +* Number of selectors 55507 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* PT2 Energy denominator -154.0860875421745 + +.. >>>>> [ RES MEM : 1.735260 GB ] [ VIRT MEM : 8.695061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.382025 s ] [ CPU TIME: 3454.137326 s ] <<<<< .. + +* Number of generators 55507 + +.. >>>>> [ RES MEM : 1.735260 GB ] [ VIRT MEM : 8.695061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.382395 s ] [ CPU TIME: 3454.165391 s ] <<<<< .. + +* Number of selectors 55507 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 +* Number of tasks 61710 +* Number of fragmented tasks 4655 +* Number of threads for PT2 72 +* Memory (Gb) 0.6080082650855183 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1807244602 0.166E-02 0.4426420074 0.0217195428 4.6035 + 4 -154.1803964947 0.120E-02 0.4415665781 0.0216389836 5.7869 + 6 -154.1808287405 0.716E-03 0.4430441517 0.0217497453 6.9492 + 8 -154.1805548141 0.544E-03 0.4425281400 0.0216670161 8.3443 + 11 -154.1801087192 0.470E-03 0.4407829799 0.0215550191 9.3969 + 14 -154.1803465684 0.463E-03 0.4419663376 0.0216024402 11.2037 + 19 -154.1802416522 0.354E-03 0.4410508611 0.0216005927 12.6213 + 24 -154.1801514435 0.279E-03 0.4405420797 0.0215862673 14.0473 + 27 -154.1800605856 0.249E-03 0.4398691215 0.0215763276 15.0724 + 30 -154.1801881001 0.238E-03 0.4407883234 0.0215901444 16.5281 + 34 -154.1802443804 0.184E-03 0.4411923435 0.0215964465 17.8492 + 40 -154.1802535936 0.172E-03 0.4410710408 0.0216013079 19.0639 +========== ================= =========== =============== =============== ================= + n_d = 55802 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.181858 GB ] [ VIRT MEM : 9.053783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.284944 s ] [ CPU TIME: 4855.554135 s ] <<<<< .. + +* Number of generators 55507 + +.. >>>>> [ RES MEM : 2.181858 GB ] [ VIRT MEM : 9.053783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.285360 s ] [ CPU TIME: 4855.584255 s ] <<<<< .. + +* Number of selectors 55507 +* Number of comb teeth 100 +* pt2_n_tasks_max 6 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8410519370886512 + +Summary at N_det = 55802 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.08608754 +# PT2 -0.09420773 0.00017287 +# rPT2 -0.09221506 0.00016921 +# +# E+PT2 -154.18029527 0.00017287 +# E+rPT2 -154.17830260 0.00016921 +# ============ ============================= + + N_det = 55802 + N_states = 1 + N_sop = 9396 + + * State 1 + < S^2 > = 6.691978769282499E-011 + E = -154.086087542174 + Variance = 0.441312631100213 + PT norm = 0.146999692800055 + PT2 = -9.420772763655577E-002 + rPT2 = -9.221506071805824E-002 + E+PT2 = -154.180295269811 +/- 1.728652593155395E-004 + E+rPT2 = -154.178302602893 +/- 1.692088407579826E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -555.992352803837 + Vee = 148.955952886878 + Vecp = 0.000000000000000E+000 + T = 154.081966214047 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1032 -154.25406969 + -0.1259 -154.21493016 + -0.1652 -154.19624133 + -0.2149 -154.18750701 + -0.2667 -154.18257615 + -0.3203 -154.17776422 + -0.3668 -154.17397268 + =========== =================== + +* Number of unique beta determinants 19763 +* Number of unique alpha determinants 19763 + +.. >>>>> [ RES MEM : 1.946320 GB ] [ VIRT MEM : 8.811363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.983639 s ] [ CPU TIME: 4905.143532 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 111658 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2065887600183487 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.0860884968 0.000001 0.431E-02 + 2 -154.1006306318 0.000001 0.195E-02 + 3 -154.1018212554 0.000001 0.405E-03 + 4 -154.1034653591 0.000002 0.829E-03 + 5 -154.1056034158 0.000002 0.202E-03 + 6 -154.1060813085 0.000002 0.300E-04 + 7 -154.1061558893 0.000001 0.441E-05 + 8 -154.1061665853 0.000000 0.488E-06 + 9 -154.1061677116 0.000000 0.630E-07 + 10 -154.1061678525 0.000000 0.911E-08 + 11 -154.1061678734 0.000000 0.909E-09 + 12 -154.1061678757 0.000000 0.954E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.060783 GB ] [ VIRT MEM : 8.937347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.765799 s ] [ CPU TIME: 5313.816642 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.995922 GB ] [ VIRT MEM : 8.861656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.775627 s ] [ CPU TIME: 5314.523541 s ] <<<<< .. + +* Energy of state 1 -154.1061678757322 +* S^2 of state 1 0.4004243166732345E-10 +* Saved determinants 111658 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.944942 GB ] [ VIRT MEM : 8.807449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.263064 s ] [ CPU TIME: 5369.137684 s ] <<<<< .. + +* Number of generators 110436 + +.. >>>>> [ RES MEM : 1.944942 GB ] [ VIRT MEM : 8.807449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.263639 s ] [ CPU TIME: 5369.179563 s ] <<<<< .. + +* Number of selectors 110436 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -154.1061678757322 + +.. >>>>> [ RES MEM : 1.943920 GB ] [ VIRT MEM : 8.807503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.311829 s ] [ CPU TIME: 5372.639811 s ] <<<<< .. + +* Number of generators 110436 + +.. >>>>> [ RES MEM : 1.943920 GB ] [ VIRT MEM : 8.807503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.312356 s ] [ CPU TIME: 5372.678468 s ] <<<<< .. + +* Number of selectors 110436 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 +* Number of tasks 126313 +* Number of fragmented tasks 6044 +* Number of threads for PT2 72 +* Memory (Gb) 1.213148019164801 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1890757414 0.144E-02 0.4026947256 0.0182593401 7.4823 + 4 -154.1892315357 0.100E-02 0.4022080675 0.0183488093 9.2386 + 5 -154.1894594335 0.787E-03 0.4036404390 0.0183779309 10.2575 + 7 -154.1894235711 0.547E-03 0.4045636587 0.0183253110 11.5345 + 8 -154.1894057862 0.465E-03 0.4047119619 0.0183149459 12.6199 + 10 -154.1898655315 0.427E-03 0.4074808132 0.0183954689 13.6545 + 12 -154.1898153976 0.464E-03 0.4070539519 0.0183887882 14.7677 + 15 -154.1896787805 0.415E-03 0.4061527189 0.0183628087 16.2086 + 19 -154.1899245212 0.393E-03 0.4075030095 0.0184079319 18.4917 + 24 -154.1897839329 0.319E-03 0.4066420169 0.0183850770 20.2767 + 27 -154.1898954570 0.331E-03 0.4072290771 0.0184060615 21.6896 + 30 -154.1899041809 0.305E-03 0.4071827548 0.0184107120 24.2015 + 34 -154.1898750169 0.250E-03 0.4067150917 0.0184181676 25.5945 + 39 -154.1899462631 0.251E-03 0.4070971187 0.0184299433 27.5257 + 43 -154.1899940712 0.234E-03 0.4075060707 0.0184341776 29.1957 + 48 -154.1900373651 0.209E-03 0.4077422025 0.0184425939 30.3395 + 50 -154.1899723685 0.195E-03 0.4073997550 0.0184294893 31.8815 + 53 -154.1899453648 0.191E-03 0.4073176078 0.0184218662 33.8395 + 69 -154.1899172325 0.136E-03 0.4074243785 0.0184085582 35.1481 + 74 -154.1899603340 0.126E-03 0.4076243172 0.0184188071 36.2815 + 80 -154.1899681518 0.119E-03 0.4077914592 0.0184154883 38.6070 +========== ================= =========== =============== =============== ================= + n_d = 111658 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.527416 GB ] [ VIRT MEM : 9.238914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.151988 s ] [ CPU TIME: 8194.186097 s ] <<<<< .. + +* Number of generators 110436 + +.. >>>>> [ RES MEM : 2.527416 GB ] [ VIRT MEM : 9.238914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.152545 s ] [ CPU TIME: 8194.226810 s ] <<<<< .. + +* Number of selectors 110436 +* Number of comb teeth 100 +* pt2_n_tasks_max 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8606092391484339 + +Summary at N_det = 111658 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.10616788 +# PT2 -0.08379877 0.00011298 +# rPT2 -0.08228335 0.00011093 +# +# E+PT2 -154.18996665 0.00011298 +# E+rPT2 -154.18845123 0.00011093 +# ============ ============================= + + N_det = 111658 + N_states = 1 + N_sop = 15869 + + * State 1 + < S^2 > = 4.004243166732345E-011 + E = -154.106167875732 + Variance = 0.407730111475824 + PT norm = 0.135709718295085 + PT2 = -8.379877421670941E-002 + rPT2 = -8.228335123440063E-002 + E+PT2 = -154.189966649949 +/- 1.129750711970225E-004 + E+rPT2 = -154.188451226967 +/- 1.109320219887228E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.019645402367 + Vee = 148.945346972557 + Vecp = 0.000000000000000E+000 + T = 154.099784393340 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0922 -154.27253170 + -0.1032 -154.26336197 + -0.1259 -154.23082274 + -0.1652 -154.20816192 + -0.2149 -154.19673765 + -0.2667 -154.19038385 + -0.3203 -154.18494508 + =========== =================== + +* Number of unique beta determinants 36337 +* Number of unique alpha determinants 36337 + +.. >>>>> [ RES MEM : 2.528179 GB ] [ VIRT MEM : 9.236298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.178237 s ] [ CPU TIME: 8267.644299 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 223322 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4036400988698006 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1061679262 0.000000 0.330E-02 + 2 -154.1177009748 0.000001 0.465E-03 + 3 -154.1181730662 0.000001 0.107E-03 + 4 -154.1184012122 0.000001 0.814E-04 + 5 -154.1187449991 0.000002 0.642E-04 + 6 -154.1189032299 0.000000 0.988E-05 + 7 -154.1189246413 0.000000 0.121E-05 + 8 -154.1189274212 0.000000 0.170E-06 + 9 -154.1189278308 0.000000 0.249E-07 + 10 -154.1189278907 0.000000 0.362E-08 + 11 -154.1189278995 0.000000 0.405E-09 + 12 -154.1189279005 0.000000 0.498E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.808517 GB ] [ VIRT MEM : 9.538784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.005494 s ] [ CPU TIME: 9082.694028 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.678940 GB ] [ VIRT MEM : 9.388386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.040316 s ] [ CPU TIME: 9085.196892 s ] <<<<< .. + +* Energy of state 1 -154.1189279005183 +* S^2 of state 1 0.5635193121597157E-10 +* Saved determinants 223322 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.578758 GB ] [ VIRT MEM : 9.284374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.693918 s ] [ CPU TIME: 9158.269584 s ] <<<<< .. + +* Number of generators 220549 + +.. >>>>> [ RES MEM : 2.578758 GB ] [ VIRT MEM : 9.284374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.694735 s ] [ CPU TIME: 9158.329065 s ] <<<<< .. + +* Number of selectors 220549 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 +* PT2 Energy denominator -154.1189279005183 + +.. >>>>> [ RES MEM : 2.591938 GB ] [ VIRT MEM : 9.297985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.794589 s ] [ CPU TIME: 9165.499568 s ] <<<<< .. + +* Number of generators 220549 + +.. >>>>> [ RES MEM : 2.591938 GB ] [ VIRT MEM : 9.297985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.795468 s ] [ CPU TIME: 9165.562939 s ] <<<<< .. + +* Number of selectors 220549 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 +* Number of tasks 248965 +* Number of fragmented tasks 6736 +* Number of threads for PT2 72 +* Memory (Gb) 2.422879096977413 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1920091898 0.107E-02 0.3676849644 0.0154330199 14.5415 + 5 -154.1920679702 0.651E-03 0.3691366195 0.0154072980 17.2964 + 7 -154.1922664262 0.428E-03 0.3706145117 0.0154165923 18.8984 + 8 -154.1926157623 0.504E-03 0.3727833606 0.0154719233 21.1457 + 12 -154.1927972793 0.428E-03 0.3738185001 0.0155048013 22.2915 + 13 -154.1927265639 0.424E-03 0.3736087288 0.0154828013 24.4724 + 15 -154.1928108671 0.481E-03 0.3744507279 0.0154868289 26.8503 + 17 -154.1927153351 0.431E-03 0.3737258281 0.0154755936 28.0661 + 19 -154.1924849966 0.395E-03 0.3721849080 0.0154432354 29.0806 + 20 -154.1923888331 0.387E-03 0.3716574797 0.0154237446 31.3875 + 27 -154.1921750872 0.349E-03 0.3702737836 0.0153924863 33.8334 + 28 -154.1922504064 0.315E-03 0.3705867570 0.0154102102 35.7254 + 30 -154.1922486958 0.293E-03 0.3706761404 0.0154070296 36.9424 + 32 -154.1923319101 0.300E-03 0.3713154366 0.0154165919 39.3924 + 35 -154.1923520994 0.277E-03 0.3715297337 0.0154165863 40.6285 + 40 -154.1925442006 0.261E-03 0.3725548402 0.0154517820 44.1164 + 42 -154.1924356675 0.249E-03 0.3718712853 0.0154338802 45.5165 + 47 -154.1923560141 0.220E-03 0.3713611944 0.0154215786 48.6964 + 52 -154.1923958796 0.226E-03 0.3717562006 0.0154253584 50.0605 + 58 -154.1923863654 0.218E-03 0.3716181261 0.0154271989 52.7514 + 68 -154.1922981748 0.194E-03 0.3711477029 0.0154090417 53.9233 + 70 -154.1922689244 0.190E-03 0.3709148504 0.0154051681 57.7704 + 81 -154.1921610275 0.171E-03 0.3703888267 0.0153838457 58.8584 + 86 -154.1921452203 0.165E-03 0.3702952112 0.0153808609 61.0435 + 92 -154.1921254094 0.156E-03 0.3701493691 0.0153797923 63.7174 + 104 -154.1921574695 0.144E-03 0.3704716405 0.0153811362 65.9014 + 110 -154.1921644295 0.134E-03 0.3705206686 0.0153820751 67.1252 + 114 -154.1921732930 0.130E-03 0.3705779234 0.0153833206 69.8275 + 124 -154.1922209717 0.121E-03 0.3707871415 0.0153946729 71.0444 + 126 -154.1921927936 0.117E-03 0.3706317923 0.0153888160 72.2739 + 129 -154.1921919526 0.115E-03 0.3706399838 0.0153883357 73.4976 +========== ================= =========== =============== =============== ================= + n_d = 223322 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.201260 GB ] [ VIRT MEM : 9.681324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.221691 s ] [ CPU TIME: 14445.581606 s ] <<<<< .. + +* Number of generators 220549 + +.. >>>>> [ RES MEM : 3.201260 GB ] [ VIRT MEM : 9.681324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.222602 s ] [ CPU TIME: 14445.646808 s ] <<<<< .. + +* Number of selectors 220549 +* Number of comb teeth 100 +* pt2_n_tasks_max 23 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8783064448005886 + +Summary at N_det = 223322 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.11892790 +# PT2 -0.07326747 0.00011408 +# rPT2 -0.07215708 0.00011235 +# +# E+PT2 -154.19219537 0.00011408 +# E+rPT2 -154.19108498 0.00011235 +# ============ ============================= + + N_det = 223322 + N_states = 1 + N_sop = 25325 + + * State 1 + < S^2 > = 5.635193121597157E-011 + E = -154.118927900518 + Variance = 0.370673376171821 + PT norm = 0.124050908204272 + PT2 = -7.326747440439314E-002 + rPT2 = -7.215707601654021E-002 + E+PT2 = -154.192195374923 +/- 1.140838980531601E-004 + E+rPT2 = -154.191084976535 +/- 1.123549101563068E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.023385060647 + Vee = 148.920923251633 + Vecp = 0.000000000000000E+000 + T = 154.115187747759 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0823 -154.20985236 + -0.0922 -154.23824050 + -0.1032 -154.24603054 + -0.1259 -154.23126055 + -0.1652 -154.21304719 + -0.2149 -154.20185547 + -0.2667 -154.19525822 + =========== =================== + +* Number of unique beta determinants 64343 +* Number of unique alpha determinants 64343 + +.. >>>>> [ RES MEM : 3.323799 GB ] [ VIRT MEM : 9.797405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.863071 s ] [ CPU TIME: 14633.836033 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 446687 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7826015800237656 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1189279646 0.000000 0.182E-02 + 2 -154.1256048407 0.000001 0.196E-03 + 3 -154.1257955786 0.000000 0.297E-04 + 4 -154.1258425944 0.000000 0.361E-05 + 5 -154.1258531002 0.000001 0.135E-05 + 6 -154.1258596928 0.000002 0.145E-05 + 7 -154.1258642036 0.000002 0.477E-06 + 8 -154.1258652763 0.000001 0.136E-06 + 9 -154.1258655496 0.000000 0.288E-07 + 10 -154.1258656139 0.000000 0.371E-08 + 11 -154.1258656230 0.000000 0.407E-09 + 12 -154.1258656240 0.000000 0.482E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.523972 GB ] [ VIRT MEM : 10.035862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.032916 s ] [ CPU TIME: 16520.212702 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.064869 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.089131 s ] [ CPU TIME: 16524.250760 s ] <<<<< .. + +* Energy of state 1 -154.1258656239658 +* S^2 of state 1 0.9948111153606497E-10 +* Saved determinants 446687 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.038674 s ] [ CPU TIME: 16620.137091 s ] <<<<< .. + +* Number of generators 440506 + +.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.039966 s ] [ CPU TIME: 16620.230745 s ] <<<<< .. + +* Number of selectors 440506 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* PT2 Energy denominator -154.1258656239658 + +.. >>>>> [ RES MEM : 3.112236 GB ] [ VIRT MEM : 9.582954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.249248 s ] [ CPU TIME: 16635.261111 s ] <<<<< .. + +* Number of generators 440506 + +.. >>>>> [ RES MEM : 3.112236 GB ] [ VIRT MEM : 9.582954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.250508 s ] [ CPU TIME: 16635.351392 s ] <<<<< .. + +* Number of selectors 440506 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 +* Number of tasks 493581 +* Number of fragmented tasks 7144 +* Number of threads for PT2 72 +* Memory (Gb) 4.842733690962195 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1943209615 0.220E-02 0.3580561182 0.0138607428 26.0232 + 4 -154.1940919376 0.163E-02 0.3543044039 0.0139066570 28.0492 + 5 -154.1937881843 0.120E-02 0.3530938601 0.0138276887 29.9092 + 6 -154.1933166562 0.108E-02 0.3499935663 0.0137554174 31.1343 + 7 -154.1928780229 0.999E-03 0.3473669859 0.0136854396 34.8872 + 9 -154.1927751502 0.797E-03 0.3469916612 0.0136582488 38.6389 + 13 -154.1927428238 0.597E-03 0.3472918153 0.0136378547 40.9224 + 14 -154.1927378342 0.551E-03 0.3473134372 0.0136364366 43.7560 + 17 -154.1929125889 0.487E-03 0.3485052089 0.0136639909 46.7702 + 19 -154.1927279680 0.437E-03 0.3474446099 0.0136309476 49.6407 + 20 -154.1926247310 0.428E-03 0.3467391932 0.0136163871 51.9962 + 24 -154.1926039943 0.353E-03 0.3461854653 0.0136328115 53.1560 + 25 -154.1925574858 0.341E-03 0.3459071791 0.0136247737 54.2961 + 27 -154.1926568772 0.333E-03 0.3464495179 0.0136425091 58.4132 + 28 -154.1927062524 0.324E-03 0.3469054317 0.0136460210 59.8325 + 30 -154.1927521184 0.307E-03 0.3470159318 0.0136572819 62.4322 + 32 -154.1926970649 0.300E-03 0.3466901452 0.0136464760 63.7043 + 34 -154.1926253778 0.278E-03 0.3463886049 0.0136281005 68.1209 + 35 -154.1926905604 0.279E-03 0.3467393120 0.0136413166 70.6027 + 40 -154.1928151806 0.272E-03 0.3475543752 0.0136583277 73.0072 + 41 -154.1927830525 0.267E-03 0.3473450557 0.0136527297 76.6498 + 43 -154.1926852568 0.254E-03 0.3469005837 0.0136294841 79.3962 + 50 -154.1925936080 0.232E-03 0.3464164121 0.0136103276 83.1612 + 58 -154.1925727619 0.206E-03 0.3461141814 0.0136120834 86.7652 + 61 -154.1925633332 0.203E-03 0.3461362298 0.0136087087 87.8725 + 63 -154.1925550084 0.201E-03 0.3459924856 0.0136102851 89.3669 + 68 -154.1924580373 0.194E-03 0.3453423691 0.0135961961 92.7632 + 69 -154.1924813110 0.193E-03 0.3454764923 0.0136008599 96.2520 + 80 -154.1924919919 0.175E-03 0.3455430161 0.0136033776 97.6294 + 82 -154.1925062797 0.171E-03 0.3456461073 0.0136052671 100.2670 + 86 -154.1925954196 0.173E-03 0.3461082719 0.0136224309 104.3011 + 89 -154.1926148658 0.168E-03 0.3461804632 0.0136268584 105.3112 + 96 -154.1926081018 0.158E-03 0.3461259323 0.0136256916 106.7823 + 103 -154.1925349495 0.157E-03 0.3456207027 0.0136159079 108.7002 + 105 -154.1925398172 0.156E-03 0.3456493641 0.0136168393 111.4002 + 114 -154.1926029772 0.147E-03 0.3460856987 0.0136261603 112.9530 + 120 -154.1926205025 0.143E-03 0.3461343451 0.0136305896 115.3124 + 124 -154.1926467573 0.138E-03 0.3463027457 0.0136349140 119.3132 + 128 -154.1926608930 0.132E-03 0.3463768862 0.0136374653 121.7772 + 129 -154.1926790027 0.133E-03 0.3464814893 0.0136408896 123.4212 + 146 -154.1926086861 0.124E-03 0.3459890097 0.0136314833 126.1445 + 149 -154.1926562116 0.122E-03 0.3462682171 0.0136394022 127.6869 + 154 -154.1926708430 0.121E-03 0.3463182499 0.0136432606 129.4632 + 160 -154.1926699222 0.117E-03 0.3463974003 0.0136406066 131.8602 + 165 -154.1926985615 0.116E-03 0.3466117042 0.0136444069 134.1625 + 170 -154.1926897371 0.112E-03 0.3465909574 0.0136417571 136.4442 + 173 -154.1926991326 0.111E-03 0.3466484947 0.0136432639 138.1042 +========== ================= =========== =============== =============== ================= + n_d = 446687 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.704987 GB ] [ VIRT MEM : 10.116676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.995712 s ] [ CPU TIME: 26548.021396 s ] <<<<< .. + +* Number of generators 440506 + +.. >>>>> [ RES MEM : 3.704987 GB ] [ VIRT MEM : 10.116676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.997012 s ] [ CPU TIME: 26548.114166 s ] <<<<< .. + +* Number of selectors 440506 +* Number of comb teeth 100 +* pt2_n_tasks_max 45 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8889356481212175 + +Summary at N_det = 446687 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.12586562 +# PT2 -0.06683351 0.00011100 +# rPT2 -0.06593395 0.00010950 +# +# E+PT2 -154.19269913 0.00011100 +# E+rPT2 -154.19179958 0.00010950 +# ============ ============================= + + N_det = 446687 + N_states = 1 + N_sop = 39030 + + * State 1 + < S^2 > = 9.948111153606497E-011 + E = -154.125865623966 + Variance = 0.346648494691356 + PT norm = 0.116804383111844 + PT2 = -6.683350863485880E-002 + rPT2 = -6.593395429550253E-002 + E+PT2 = -154.192699132601 +/- 1.109966141474043E-004 + E+rPT2 = -154.191799578261 +/- 1.095026407207559E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.022671714633 + Vee = 148.901946202999 + Vecp = 0.000000000000000E+000 + T = 154.126513726930 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0722 -154.19937078 + -0.0823 -154.20588237 + -0.0922 -154.22636818 + -0.1032 -154.23567932 + -0.1259 -154.22845101 + -0.1652 -154.21449599 + -0.2149 -154.20441462 + =========== =================== + +* Number of unique beta determinants 113285 +* Number of unique alpha determinants 113285 + +.. >>>>> [ RES MEM : 3.949306 GB ] [ VIRT MEM : 10.338108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.420744 s ] [ CPU TIME: 26992.474903 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 893400 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.519616119563580 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1258656389 0.000000 0.147E-02 + 2 -154.1313334973 0.000001 0.173E-03 + 3 -154.1314921063 0.000000 0.219E-04 + 4 -154.1315298673 0.000000 0.237E-05 + 5 -154.1315364831 0.000000 0.361E-06 + 6 -154.1315373263 0.000000 0.647E-07 + 7 -154.1315375126 0.000000 0.230E-07 + 8 -154.1315376261 0.000000 0.126E-07 + 9 -154.1315376624 0.000000 0.251E-08 + 10 -154.1315376688 0.000000 0.500E-09 + 11 -154.1315376700 0.000000 0.769E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.737061 GB ] [ VIRT MEM : 11.242836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.164977 s ] [ CPU TIME: 31334.503400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.858593 GB ] [ VIRT MEM : 10.244289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.263201 s ] [ CPU TIME: 31340.127342 s ] <<<<< .. + +* Energy of state 1 -154.1315376700342 +* S^2 of state 1 0.1652828609459526E-10 +* Saved determinants 893400 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.863918 GB ] [ VIRT MEM : 10.247795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.209919 s ] [ CPU TIME: 31509.151114 s ] <<<<< .. + +* Number of generators 879377 + +.. >>>>> [ RES MEM : 3.863918 GB ] [ VIRT MEM : 10.247795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.212167 s ] [ CPU TIME: 31509.313016 s ] <<<<< .. + +* Number of selectors 879377 +* Number of comb teeth 100 +* pt2_n_tasks_max 88 +* PT2 Energy denominator -154.1315376700342 + +.. >>>>> [ RES MEM : 3.979431 GB ] [ VIRT MEM : 10.364017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.715808 s ] [ CPU TIME: 31545.484630 s ] <<<<< .. + +* Number of generators 879377 + +.. >>>>> [ RES MEM : 3.979431 GB ] [ VIRT MEM : 10.364017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 466.718037 s ] [ CPU TIME: 31545.645394 s ] <<<<< .. + +* Number of selectors 879377 +* Number of comb teeth 100 +* pt2_n_tasks_max 88 +* Number of tasks 974178 +* Number of fragmented tasks 7436 +* Number of threads for PT2 72 +* Memory (Gb) 9.257074798606336 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1969400688 0.132E-02 0.3460279166 0.0130386822 55.5516 + 4 -154.1959973327 0.131E-02 0.3412346643 0.0128495221 60.0104 + 5 -154.1961339078 0.101E-02 0.3412564560 0.0128970774 62.9535 + 6 -154.1950411553 0.138E-02 0.3360971498 0.0126573029 68.8937 + 7 -154.1948022947 0.115E-02 0.3354698062 0.0125918733 75.6967 + 8 -154.1941881775 0.118E-02 0.3320544525 0.0124780139 76.6996 + 9 -154.1939076164 0.108E-02 0.3308937601 0.0124105267 81.5807 + 12 -154.1936653835 0.818E-03 0.3292328739 0.0123717536 85.9666 + 13 -154.1937341515 0.754E-03 0.3296184385 0.0123833530 87.4298 + 14 -154.1937458141 0.697E-03 0.3297253400 0.0123822151 94.2725 + 18 -154.1935013185 0.565E-03 0.3289581709 0.0123196897 99.1877 + 19 -154.1934095581 0.542E-03 0.3284608910 0.0123005214 104.6049 + 20 -154.1933698208 0.515E-03 0.3282421186 0.0122917812 109.8288 + 26 -154.1931553663 0.417E-03 0.3269372416 0.0122536337 112.9477 + 27 -154.1931438898 0.401E-03 0.3266834904 0.0122578445 122.8934 + 28 -154.1932077358 0.392E-03 0.3271564192 0.0122651794 124.8527 + 29 -154.1931647125 0.381E-03 0.3268112109 0.0122603296 134.3257 + 34 -154.1932576837 0.350E-03 0.3277155508 0.0122624667 141.1707 + 41 -154.1932510808 0.283E-03 0.3275459896 0.0122665719 145.9617 + 42 -154.1932811323 0.278E-03 0.3276387594 0.0122743065 152.3936 + 43 -154.1933316379 0.276E-03 0.3278714776 0.0122854917 157.0779 + 47 -154.1932217474 0.257E-03 0.3272677652 0.0122639497 163.4757 + 52 -154.1932993335 0.232E-03 0.3278312813 0.0122732330 164.6236 + 58 -154.1934793838 0.241E-03 0.3284967702 0.0123178970 168.8078 + 60 -154.1934683394 0.233E-03 0.3284139247 0.0123164359 173.2117 + 63 -154.1933404118 0.217E-03 0.3277421348 0.0122915006 179.0197 + 70 -154.1934083986 0.212E-03 0.3282931954 0.0122985615 184.8937 + 71 -154.1934257724 0.210E-03 0.3284469698 0.0122998532 196.7328 + 82 -154.1933587799 0.183E-03 0.3280200362 0.0122889771 209.4497 + 93 -154.1934134916 0.172E-03 0.3284612847 0.0122954279 215.4931 + 109 -154.1933304202 0.156E-03 0.3279503797 0.0122810729 220.1877 + 114 -154.1932830923 0.151E-03 0.3277229592 0.0122712378 223.4107 + 115 -154.1932855585 0.149E-03 0.3277189676 0.0122723996 232.7087 + 126 -154.1933245542 0.144E-03 0.3278249013 0.0122828863 241.8557 + 143 -154.1932937246 0.132E-03 0.3276979872 0.0122763131 243.4157 + 144 -154.1932968067 0.131E-03 0.3277063179 0.0122771084 249.2387 + 149 -154.1932953701 0.125E-03 0.3277288676 0.0122760393 251.2323 + 151 -154.1932876388 0.125E-03 0.3276929584 0.0122744060 255.7427 + 157 -154.1932955681 0.123E-03 0.3276787709 0.0122780133 258.9139 + 158 -154.1932824508 0.123E-03 0.3275966342 0.0122758204 262.4689 + 162 -154.1933216591 0.122E-03 0.3277345755 0.0122856293 263.7502 + 171 -154.1933135656 0.118E-03 0.3277201826 0.0122826831 265.8707 + 172 -154.1933168654 0.117E-03 0.3277048086 0.0122845643 276.5341 + 192 -154.1933642791 0.106E-03 0.3280252351 0.0122914491 279.1452 + 194 -154.1933598445 0.105E-03 0.3280003967 0.0122906486 291.3246 + 222 -154.1933163018 0.913E-04 0.3277461395 0.0122831305 295.9228 +========== ================= =========== =============== =============== ================= + n_d = 893400 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.760597 GB ] [ VIRT MEM : 10.327103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.090647 s ] [ CPU TIME: 52724.402252 s ] <<<<< .. + +* Number of generators 879377 + +.. >>>>> [ RES MEM : 3.760597 GB ] [ VIRT MEM : 10.327103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 766.092868 s ] [ CPU TIME: 52724.562391 s ] <<<<< .. + +* Number of selectors 879377 +* Number of comb teeth 100 +* pt2_n_tasks_max 88 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8973427218258997 + +Summary at N_det = 893400 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13153767 +# PT2 -0.06177040 0.00009124 +# rPT2 -0.06102097 0.00009013 +# +# E+PT2 -154.19330807 0.00009124 +# E+rPT2 -154.19255864 0.00009013 +# ============ ============================= + + N_det = 893400 + N_states = 1 + N_sop = 61034 + + * State 1 + < S^2 > = 1.652828609459526E-011 + E = -154.131537670034 + Variance = 0.327705406518876 + PT norm = 0.110821668398177 + PT2 = -6.177039850751172E-002 + rPT2 = -6.102097295598541E-002 + E+PT2 = -154.193308068542 +/- 9.123983328822179E-005 + E+rPT2 = -154.192558642990 +/- 9.013287163611461E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.027855545113 + Vee = 148.889193118109 + Vecp = 0.000000000000000E+000 + T = 154.138778596233 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0659 -154.20198650 + -0.0722 -154.20054670 + -0.0823 -154.20445566 + -0.0922 -154.22022411 + -0.1032 -154.22920737 + -0.1259 -154.22564195 + -0.1652 -154.21476615 + =========== =================== + +* Number of unique beta determinants 203758 +* Number of unique alpha determinants 203758 + +.. >>>>> [ RES MEM : 3.462353 GB ] [ VIRT MEM : 10.060909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 784.886895 s ] [ CPU TIME: 54031.219148 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1786808 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.971728082746267 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1315376788 0.000000 0.119E-02 + 2 -154.1361586949 0.000000 0.128E-03 + 3 -154.1362905875 0.000000 0.174E-04 + 4 -154.1363201119 0.000000 0.184E-05 + 5 -154.1363253587 0.000000 0.302E-06 + 6 -154.1363260651 0.000000 0.520E-07 + 7 -154.1363261790 0.000000 0.106E-07 + 8 -154.1363262146 0.000000 0.517E-08 + 9 -154.1363262306 0.000000 0.112E-08 + 10 -154.1363262335 0.000000 0.205E-09 + 11 -154.1363262341 0.000000 0.433E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.302197 GB ] [ VIRT MEM : 12.138794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.318671 s ] [ CPU TIME: 66985.043537 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.544933 GB ] [ VIRT MEM : 10.141712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.507691 s ] [ CPU TIME: 66992.575050 s ] <<<<< .. + +* Energy of state 1 -154.1363262340713 +* S^2 of state 1 0.3990811321949299E-11 +* Saved determinants 1786808 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.235737 GB ] [ VIRT MEM : 9.826088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 998.228153 s ] [ CPU TIME: 67283.610354 s ] <<<<< .. + +* Number of generators 1755280 + +.. >>>>> [ RES MEM : 3.235737 GB ] [ VIRT MEM : 9.826088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 998.232305 s ] [ CPU TIME: 67283.905025 s ] <<<<< .. + +* Number of selectors 1755280 +* Number of comb teeth 100 +* pt2_n_tasks_max 176 +* PT2 Energy denominator -154.1363262340713 + +.. >>>>> [ RES MEM : 3.538021 GB ] [ VIRT MEM : 10.131611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 999.478384 s ] [ CPU TIME: 67364.945220 s ] <<<<< .. + +* Number of generators 1755280 + +.. >>>>> [ RES MEM : 3.538021 GB ] [ VIRT MEM : 10.131611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 999.482536 s ] [ CPU TIME: 67365.239733 s ] <<<<< .. + +* Number of selectors 1755280 +* Number of comb teeth 100 +* pt2_n_tasks_max 176 +* Number of tasks 1921246 +* Number of fragmented tasks 7718 +* Number of threads for PT2 72 +* Memory (Gb) 9.350597134232521 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1943551197 0.164E-02 0.3149733560 0.0112401764 136.9437 + 4 -154.1942206617 0.937E-03 0.3140801175 0.0112221551 155.3442 + 5 -154.1948603182 0.921E-03 0.3160746568 0.0113917767 176.3123 + 8 -154.1952083279 0.713E-03 0.3181804289 0.0114491956 178.6035 + 9 -154.1949007506 0.663E-03 0.3165475019 0.0113920043 204.2187 + 12 -154.1942515745 0.659E-03 0.3127806153 0.0112797553 214.4597 + 14 -154.1943547183 0.610E-03 0.3139946079 0.0112785404 218.9958 + 15 -154.1944073175 0.602E-03 0.3140003038 0.0112975645 235.4787 + 18 -154.1940949610 0.538E-03 0.3125227493 0.0112327529 242.8077 + 19 -154.1941180906 0.485E-03 0.3127441322 0.0112326600 264.6749 + 25 -154.1936172548 0.430E-03 0.3094074445 0.0111607809 271.5264 + 27 -154.1937162538 0.404E-03 0.3100310653 0.0111781265 296.3924 + 30 -154.1936414035 0.360E-03 0.3099626620 0.0111537930 313.5157 + 32 -154.1936955952 0.333E-03 0.3099724082 0.0111749487 338.2317 + 40 -154.1935199489 0.279E-03 0.3091084297 0.0111374433 344.7357 + 41 -154.1934940242 0.273E-03 0.3089646032 0.0111324628 368.3127 + 47 -154.1936148816 0.293E-03 0.3095430138 0.0111574306 387.9509 + 55 -154.1936150398 0.249E-03 0.3095071328 0.0111592042 398.9765 + 58 -154.1936298135 0.238E-03 0.3094873280 0.0111646374 409.6878 + 67 -154.1935867505 0.216E-03 0.3092037728 0.0111569959 430.1986 + 69 -154.1936246723 0.212E-03 0.3094199918 0.0111638092 433.8637 + 72 -154.1936068725 0.208E-03 0.3092650743 0.0111621287 435.9337 + 76 -154.1935810661 0.204E-03 0.3090417006 0.0111598772 441.2388 + 77 -154.1935580436 0.202E-03 0.3088849057 0.0111563268 450.6226 + 87 -154.1936000313 0.186E-03 0.3090786615 0.0111651578 453.2586 + 90 -154.1935986931 0.179E-03 0.3090499632 0.0111657060 455.6847 + 92 -154.1935819748 0.176E-03 0.3089997444 0.0111616468 458.9287 + 94 -154.1936278584 0.182E-03 0.3092978149 0.0111684172 461.5507 + 98 -154.1936121482 0.176E-03 0.3090740582 0.0111700119 468.5288 + 103 -154.1936524430 0.169E-03 0.3093073783 0.0111771569 475.6979 + 107 -154.1936693064 0.165E-03 0.3094129557 0.0111795329 481.2777 + 113 -154.1937219847 0.165E-03 0.3097116937 0.0111888110 499.2004 + 115 -154.1937287296 0.163E-03 0.3096864326 0.0111919784 503.4087 + 123 -154.1936758393 0.157E-03 0.3094305992 0.0111816040 506.7116 + 131 -154.1936674897 0.148E-03 0.3094527135 0.0111771953 537.4257 + 142 -154.1937149749 0.139E-03 0.3097110338 0.0111857846 540.3437 + 146 -154.1937515653 0.137E-03 0.3098745585 0.0111939330 541.7033 + 149 -154.1937831887 0.138E-03 0.3100681658 0.0111991606 547.9947 + 153 -154.1938198952 0.136E-03 0.3102518501 0.0112065045 550.8452 + 155 -154.1937849624 0.137E-03 0.3100754813 0.0111995199 552.6937 + 156 -154.1937957173 0.137E-03 0.3101468592 0.0112011598 566.3514 + 158 -154.1937962997 0.135E-03 0.3101674298 0.0112007914 573.0107 + 168 -154.1938085312 0.133E-03 0.3102296391 0.0112030622 578.3537 + 170 -154.1938153611 0.131E-03 0.3102520791 0.0112048242 581.0429 + 179 -154.1938701529 0.130E-03 0.3105662940 0.0112152045 585.7307 + 181 -154.1938675917 0.129E-03 0.3105615235 0.0112143772 590.1449 + 183 -154.1938512967 0.124E-03 0.3105009320 0.0112102007 600.1087 + 189 -154.1938563971 0.124E-03 0.3105607436 0.0112103240 602.2579 + 190 -154.1938573895 0.122E-03 0.3105621542 0.0112106388 603.8027 + 192 -154.1938608431 0.122E-03 0.3105831609 0.0112113417 606.3047 + 198 -154.1938265185 0.118E-03 0.3103530926 0.0112061818 622.2830 + 201 -154.1938344712 0.116E-03 0.3104166532 0.0112070117 628.8127 + 221 -154.1938060431 0.108E-03 0.3102495016 0.0112020090 652.6903 + 222 -154.1938197124 0.108E-03 0.3102879908 0.0112056720 659.2977 + 251 -154.1938377720 0.997E-04 0.3104319545 0.0112080346 667.0517 + 260 -154.1938422426 0.965E-04 0.3104295597 0.0112095663 668.1498 + 266 -154.1938469950 0.950E-04 0.3104962264 0.0112092592 672.3836 + 272 -154.1938518212 0.933E-04 0.3105159092 0.0112102530 683.9982 + 285 -154.1938441441 0.894E-04 0.3104764200 0.0112088462 688.8081 + 290 -154.1938407978 0.883E-04 0.3104529278 0.0112083418 695.1909 + 298 -154.1938375680 0.872E-04 0.3104140588 0.0112083470 697.5596 + 299 -154.1938298009 0.872E-04 0.3103660513 0.0112070069 715.3757 + 302 -154.1938219938 0.865E-04 0.3103248608 0.0112054311 720.9246 +========== ================= =========== =============== =============== ================= + n_d = 1786808 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.320362 GB ] [ VIRT MEM : 11.116276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1727.630629 s ] [ CPU TIME: 118751.868130 s ] <<<<< .. + +* Number of generators 1755280 + +.. >>>>> [ RES MEM : 4.320362 GB ] [ VIRT MEM : 11.116276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1727.634864 s ] [ CPU TIME: 118752.168526 s ] <<<<< .. + +* Number of selectors 1755280 +* Number of comb teeth 100 +* pt2_n_tasks_max 176 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9044582533636145 + +Summary at N_det = 1786808 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13632623 +# PT2 -0.05748740 0.00008549 +# rPT2 -0.05685045 0.00008454 +# +# E+PT2 -154.19381363 0.00008549 +# E+rPT2 -154.19317668 0.00008454 +# ============ ============================= + + N_det = 1786808 + N_states = 1 + N_sop = 94898 + + * State 1 + < S^2 > = 3.990811321949299E-012 + E = -154.136326234071 + Variance = 0.310277290695686 + PT norm = 0.105848772963464 + PT2 = -5.748739660986214E-002 + rPT2 = -5.685044632757664E-002 + E+PT2 = -154.193813630681 +/- 8.549219649125962E-005 + E+rPT2 = -154.193176680399 +/- 8.454495793290449E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.032218825293 + Vee = 148.878180105153 + Vecp = 0.000000000000000E+000 + T = 154.149366325331 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0610 -154.20160144 + -0.0659 -154.20180544 + -0.0722 -154.20095896 + -0.0823 -154.20367431 + -0.0922 -154.21634881 + -0.1032 -154.22468492 + -0.1259 -154.22316369 + =========== =================== + +* Number of unique beta determinants 372305 +* Number of unique alpha determinants 372305 + +.. >>>>> [ RES MEM : 4.350323 GB ] [ VIRT MEM : 11.291336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1784.823080 s ] [ CPU TIME: 122715.401147 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 3573617 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.839314155280590 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1363262343 0.000000 0.775E-03 + 2 -154.1395773914 0.000000 0.558E-04 + 3 -154.1396473598 0.000000 0.894E-05 + 4 -154.1396594065 0.000000 0.551E-06 + 5 -154.1396608070 0.000000 0.117E-06 + 6 -154.1396610534 0.000000 0.213E-07 + 7 -154.1396611270 0.000000 0.959E-08 + 8 -154.1396611852 0.000000 0.770E-08 + 9 -154.1396612093 0.000000 0.184E-08 + 10 -154.1396612137 0.000000 0.277E-09 + 11 -154.1396612144 0.000000 0.419E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.256298 GB ] [ VIRT MEM : 15.677101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2410.036050 s ] [ CPU TIME: 164308.861714 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.741859 GB ] [ VIRT MEM : 11.682949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2410.410284 s ] [ CPU TIME: 164315.834692 s ] <<<<< .. + +* Energy of state 1 -154.1396612143669 +* S^2 of state 1 0.3502033148304123E-10 +* Saved determinants 3573617 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.020142 GB ] [ VIRT MEM : 10.811108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2449.085805 s ] [ CPU TIME: 164823.187331 s ] <<<<< .. + +* Number of generators 3495799 + +.. >>>>> [ RES MEM : 4.020142 GB ] [ VIRT MEM : 10.811108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2449.093703 s ] [ CPU TIME: 164823.755056 s ] <<<<< .. + +* Number of selectors 3495799 +* Number of comb teeth 100 +* pt2_n_tasks_max 350 +* PT2 Energy denominator -154.1396612143669 + +.. >>>>> [ RES MEM : 4.584694 GB ] [ VIRT MEM : 11.378502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2451.249567 s ] [ CPU TIME: 164938.421670 s ] <<<<< .. + +* Number of generators 3495799 + +.. >>>>> [ RES MEM : 4.584694 GB ] [ VIRT MEM : 11.378502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2451.257425 s ] [ CPU TIME: 164938.986820 s ] <<<<< .. + +* Number of selectors 3495799 +* Number of comb teeth 100 +* pt2_n_tasks_max 350 +* Number of tasks 3778530 +* Number of fragmented tasks 7843 +* Number of threads for PT2 72 +* Memory (Gb) 9.537262047566474 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1948578213 0.172E-02 0.2994455364 0.0106954628 298.0211 + 4 -154.1938660619 0.172E-02 0.2947375861 0.0104841327 337.8847 + 5 -154.1935639954 0.139E-02 0.2934905263 0.0104127240 390.7947 + 6 -154.1935960986 0.115E-02 0.2937783608 0.0104109014 438.1158 + 8 -154.1934192404 0.854E-03 0.2928515797 0.0103743493 455.5017 + 9 -154.1939013587 0.902E-03 0.2960238141 0.0104490577 470.8100 + 11 -154.1940262334 0.711E-03 0.2967485068 0.0104706881 471.9027 + 12 -154.1941656138 0.640E-03 0.2971511718 0.0105079984 508.3737 + 14 -154.1943663796 0.566E-03 0.2984340022 0.0105416480 581.3427 + 18 -154.1946879207 0.511E-03 0.3002776899 0.0105983131 592.8058 + 19 -154.1947907481 0.488E-03 0.3008988706 0.0106153114 600.9156 + 20 -154.1948212660 0.464E-03 0.3010370446 0.0106209894 688.6897 + 27 -154.1945511261 0.348E-03 0.2997087392 0.0105695608 740.1295 + 29 -154.1944003427 0.340E-03 0.2986609178 0.0105478935 766.9367 + 34 -154.1941443986 0.326E-03 0.2970980922 0.0105052023 794.1019 + 35 -154.1942388274 0.330E-03 0.2975769440 0.0105241664 820.7767 + 39 -154.1943697896 0.354E-03 0.2979858631 0.0105586635 828.2383 + 41 -154.1942966182 0.356E-03 0.2975785420 0.0105458070 841.2797 + 42 -154.1943489032 0.351E-03 0.2979531746 0.0105529000 852.2613 + 43 -154.1943279721 0.346E-03 0.2980318604 0.0105416642 933.2119 + 50 -154.1942017372 0.313E-03 0.2973571480 0.0105160643 959.8607 + 58 -154.1940674811 0.279E-03 0.2964225858 0.0104974864 960.8722 + 63 -154.1938986112 0.265E-03 0.2954368151 0.0104672058 974.3209 + 65 -154.1939580676 0.261E-03 0.2958833969 0.0104750983 976.4632 + 69 -154.1939668471 0.246E-03 0.2959135015 0.0104766311 1053.8181 + 92 -154.1941213528 0.194E-03 0.2968650318 0.0105014644 1062.9617 + 98 -154.1940777005 0.187E-03 0.2965627589 0.0104951425 1081.7960 + 103 -154.1939518678 0.184E-03 0.2957770497 0.0104741806 1088.6137 + 105 -154.1939649509 0.185E-03 0.2958120765 0.0104775853 1096.2169 + 107 -154.1939723251 0.182E-03 0.2958541023 0.0104789173 1112.6247 + 113 -154.1939338426 0.177E-03 0.2956664822 0.0104711687 1121.6766 + 114 -154.1939283488 0.176E-03 0.2956289880 0.0104702783 1125.8327 + 117 -154.1939564287 0.171E-03 0.2957659503 0.0104754412 1135.8760 + 120 -154.1939432911 0.168E-03 0.2956672644 0.0104736341 1152.2007 + 124 -154.1939150586 0.162E-03 0.2955122469 0.0104683177 1177.1408 + 131 -154.1939290280 0.156E-03 0.2956309573 0.0104699910 1183.4570 + 134 -154.1939012534 0.156E-03 0.2955015160 0.0104642850 1189.0518 + 136 -154.1939150683 0.151E-03 0.2955950024 0.0104659673 1192.1728 + 137 -154.1939108387 0.150E-03 0.2955828323 0.0104648623 1195.1827 + 138 -154.1938956458 0.150E-03 0.2954917463 0.0104621948 1206.2808 + 142 -154.1938998156 0.149E-03 0.2955521994 0.0104615978 1227.2527 + 144 -154.1938926315 0.148E-03 0.2955664594 0.0104587067 1239.2237 + 149 -154.1939533842 0.143E-03 0.2958151661 0.0104734136 1241.8477 + 151 -154.1939407878 0.141E-03 0.2957332163 0.0104714841 1250.9159 + 154 -154.1939046722 0.139E-03 0.2955292945 0.0104649918 1272.9427 + 168 -154.1938731181 0.130E-03 0.2954238051 0.0104562112 1285.9671 + 170 -154.1938607421 0.129E-03 0.2953617090 0.0104536772 1292.1017 + 171 -154.1938865083 0.130E-03 0.2954910645 0.0104590155 1308.0607 + 175 -154.1938756700 0.127E-03 0.2954707736 0.0104557965 1314.5737 + 181 -154.1938667368 0.127E-03 0.2954384799 0.0104536343 1327.2553 + 182 -154.1938662018 0.126E-03 0.2954298850 0.0104537324 1340.4907 + 189 -154.1938740433 0.122E-03 0.2955024527 0.0104542054 1343.0237 + 190 -154.1938832586 0.122E-03 0.2955658362 0.0104554860 1347.1767 + 192 -154.1938789354 0.121E-03 0.2955622996 0.0104540700 1358.1909 + 193 -154.1938845465 0.120E-03 0.2956138538 0.0104544518 1365.1617 + 195 -154.1938928075 0.119E-03 0.2956722577 0.0104556399 1374.1077 + 198 -154.1938796160 0.118E-03 0.2955616226 0.0104542211 1385.2417 + 207 -154.1938967320 0.116E-03 0.2956771824 0.0104569174 1387.6837 + 215 -154.1938951123 0.113E-03 0.2956515325 0.0104570180 1393.5368 + 218 -154.1938975477 0.112E-03 0.2956758080 0.0104571041 1401.6947 + 220 -154.1939119378 0.112E-03 0.2957558989 0.0104596998 1413.2647 + 227 -154.1939020612 0.110E-03 0.2957366183 0.0104569783 1427.9050 + 228 -154.1938992635 0.109E-03 0.2957239590 0.0104563804 1429.2087 + 229 -154.1938898042 0.109E-03 0.2956659598 0.0104547928 1431.8690 + 236 -154.1939071311 0.105E-03 0.2958138449 0.0104564998 1437.7976 + 237 -154.1939089830 0.104E-03 0.2958234721 0.0104568462 1450.4108 + 245 -154.1939381093 0.102E-03 0.2959617404 0.0104631805 1459.9451 + 248 -154.1939505625 0.102E-03 0.2960434891 0.0104651687 1463.3514 + 256 -154.1939294212 0.102E-03 0.2959192715 0.0104613362 1471.7271 + 260 -154.1939348319 0.101E-03 0.2959595101 0.0104622323 1481.1279 + 264 -154.1939475094 0.100E-03 0.2960540180 0.0104638722 1483.3251 + 266 -154.1939507169 0.993E-04 0.2960521246 0.0104650276 1484.8499 + 267 -154.1939493138 0.989E-04 0.2960450020 0.0104647880 1491.4034 +========== ================= =========== =============== =============== ================= + n_d = 3573617 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.552849 GB ] [ VIRT MEM : 12.966068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3955.266495 s ] [ CPU TIME: 270026.879129 s ] <<<<< .. + +* Number of generators 3495799 + +.. >>>>> [ RES MEM : 5.552849 GB ] [ VIRT MEM : 12.966068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3955.274394 s ] [ CPU TIME: 270026.886953 s ] <<<<< .. + +* Number of selectors 3495799 +* Number of comb teeth 100 +* pt2_n_tasks_max 350 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9097386139262604 + +Summary at N_det = 3573617 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.13966121 +# PT2 -0.05428982 0.00009699 +# rPT2 -0.05372761 0.00009598 +# +# E+PT2 -154.19395104 0.00009699 +# E+rPT2 -154.19338882 0.00009598 +# ============ ============================= + + N_det = 3573617 + N_states = 1 + N_sop = 150271 + + * State 1 + < S^2 > = 3.502033148304123E-011 + E = -154.139661214367 + Variance = 0.296093158168913 + PT norm = 0.102294344571948 + PT2 = -5.428982116559436E-002 + rPT2 = -5.372760832994340E-002 + E+PT2 = -154.193951035532 +/- 9.698715194633031E-005 + E+rPT2 = -154.193388822697 +/- 9.598277542515634E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.035394704965 + Vee = 148.870692738561 + Vecp = 0.000000000000000E+000 + T = 154.156694591300 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0569 -154.19703868 + -0.0610 -154.19965914 + -0.0659 -154.20067246 + -0.0722 -154.20050102 + -0.0823 -154.20284001 + -0.0922 -154.21356924 + -0.1032 -154.22131324 + =========== =================== + +* Number of unique beta determinants 646975 +* Number of unique alpha determinants 646975 + +.. >>>>> [ RES MEM : 5.539436 GB ] [ VIRT MEM : 13.053104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4140.724523 s ] [ CPU TIME: 282886.756645 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 7147291 +* Number of threads for diagonalization 72 +* Memory(Gb) 11.39015038311481 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1396612151 0.000000 0.789E-03 + 2 -154.1430792815 0.000000 0.585E-04 + 3 -154.1431529844 0.000000 0.898E-05 + 4 -154.1431647089 0.000000 0.589E-06 + 5 -154.1431661001 0.000000 0.125E-06 + 6 -154.1431663706 0.000000 0.246E-07 + 7 -154.1431664515 0.000000 0.100E-07 + 8 -154.1431665124 0.000000 0.796E-08 + 9 -154.1431665384 0.000000 0.241E-08 + 10 -154.1431665441 0.000000 0.484E-09 + 11 -154.1431665454 0.000000 0.759E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.279396 GB ] [ VIRT MEM : 21.746571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6183.560168 s ] [ CPU TIME: 421534.641255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.037212 GB ] [ VIRT MEM : 13.544895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6184.277428 s ] [ CPU TIME: 421541.303730 s ] <<<<< .. + +* Energy of state 1 -154.1431665453634 +* S^2 of state 1 0.4362828489492258E-10 +* Saved determinants 7147291 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.067730 GB ] [ VIRT MEM : 13.571754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6260.851817 s ] [ CPU TIME: 422499.304250 s ] <<<<< .. + +* Number of generators 6984614 + +.. >>>>> [ RES MEM : 6.067730 GB ] [ VIRT MEM : 13.571754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6260.867357 s ] [ CPU TIME: 422500.421028 s ] <<<<< .. + +* Number of selectors 6984614 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1431665453634 + +.. >>>>> [ RES MEM : 7.211411 GB ] [ VIRT MEM : 14.719219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6265.583377 s ] [ CPU TIME: 422725.993713 s ] <<<<< .. + +* Number of generators 6984614 + +.. >>>>> [ RES MEM : 7.211411 GB ] [ VIRT MEM : 14.719219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6265.598152 s ] [ CPU TIME: 422726.008396 s ] <<<<< .. + +* Number of selectors 6984614 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 7290910 +* Number of fragmented tasks 7932 +* Number of threads for PT2 72 +* Memory (Gb) 9.899258985295893 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1935688929 0.248E-03 0.2775975248 0.0096199386 424.2220 + 4 -154.1938444015 0.410E-03 0.2786600489 0.0096896519 509.9172 + 5 -154.1931889456 0.762E-03 0.2750067831 0.0095681647 590.3370 + 7 -154.1934965555 0.579E-03 0.2762661413 0.0096491235 675.4740 + 8 -154.1934174617 0.490E-03 0.2763047445 0.0096138640 709.5131 + 9 -154.1933743909 0.459E-03 0.2759778672 0.0096074528 756.4068 + 11 -154.1932990913 0.424E-03 0.2751114786 0.0096069928 773.7912 + 12 -154.1932748796 0.369E-03 0.2750189676 0.0096027427 803.8662 + 13 -154.1935858390 0.439E-03 0.2770561763 0.0096503354 836.2453 + 14 -154.1936664506 0.414E-03 0.2771173803 0.0096774162 873.4410 + 15 -154.1937172700 0.401E-03 0.2773991551 0.0096870459 875.9149 + 17 -154.1937583690 0.359E-03 0.2776325830 0.0096937271 953.3741 + 18 -154.1937401819 0.339E-03 0.2776229955 0.0096867945 960.0549 + 19 -154.1938000614 0.343E-03 0.2782750755 0.0096855582 1008.5159 + 20 -154.1938169730 0.326E-03 0.2787381339 0.0096756734 1036.5625 + 24 -154.1938286004 0.278E-03 0.2790169064 0.0096704583 1076.7400 + 27 -154.1939606494 0.270E-03 0.2800000170 0.0096874293 1119.0759 + 28 -154.1940738264 0.268E-03 0.2806110994 0.0097083658 1186.8790 + 29 -154.1941659718 0.274E-03 0.2810575249 0.0097267583 1207.2650 + 30 -154.1941439151 0.266E-03 0.2809924284 0.0097203446 1258.2691 + 32 -154.1941636931 0.253E-03 0.2810207017 0.0097250593 1264.6892 + 33 -154.1942339840 0.255E-03 0.2813831699 0.0097394542 1276.6240 + 34 -154.1942261818 0.247E-03 0.2813187608 0.0097395041 1372.1015 + 40 -154.1943648511 0.231E-03 0.2820432437 0.0097686780 1380.0340 + 42 -154.1942441487 0.236E-03 0.2815248607 0.0097406986 1454.5438 + 43 -154.1942839264 0.234E-03 0.2816800498 0.0097499099 1472.8403 + 47 -154.1941320113 0.224E-03 0.2807723123 0.0097259314 1510.5515 + 49 -154.1941102437 0.218E-03 0.2806635028 0.0097218443 1515.2469 + 50 -154.1941207170 0.213E-03 0.2807589542 0.0097227321 1549.8411 + 54 -154.1941852204 0.209E-03 0.2810392757 0.0097367465 1587.3804 + 55 -154.1941667994 0.206E-03 0.2810480612 0.0097303329 1600.8174 + 58 -154.1941461604 0.201E-03 0.2809915966 0.0097248508 1646.1194 + 63 -154.1941605333 0.198E-03 0.2813741666 0.0097178338 1672.0245 + 67 -154.1941565565 0.199E-03 0.2814061027 0.0097151696 1694.2145 + 69 -154.1940806094 0.202E-03 0.2808738655 0.0097046626 1702.4739 + 73 -154.1941425788 0.204E-03 0.2812376343 0.0097156297 1735.4039 + 81 -154.1942954653 0.215E-03 0.2821189241 0.0097424543 1742.7068 + 84 -154.1942209980 0.203E-03 0.2816456093 0.0097305888 1750.3598 + 85 -154.1942232435 0.200E-03 0.2815959940 0.0097330868 1772.6583 + 87 -154.1941995408 0.196E-03 0.2814075182 0.0097305376 1787.3785 + 89 -154.1941799936 0.192E-03 0.2812901702 0.0097273521 1797.7984 + 92 -154.1941908481 0.187E-03 0.2813645269 0.0097294039 1810.4264 + 93 -154.1941849603 0.185E-03 0.2812996244 0.0097291269 1847.2320 + 97 -154.1941062817 0.186E-03 0.2808043089 0.0097163213 1855.4425 + 98 -154.1941275356 0.183E-03 0.2809167788 0.0097202678 1859.0999 + 101 -154.1941941613 0.178E-03 0.2812876628 0.0097322124 1871.4621 + 104 -154.1941819447 0.173E-03 0.2812982372 0.0097273004 1888.8095 + 105 -154.1941892054 0.172E-03 0.2813363637 0.0097286742 1903.1801 + 111 -154.1941709303 0.171E-03 0.2811457170 0.0097278641 1934.3871 + 115 -154.1941728080 0.163E-03 0.2811638627 0.0097276079 1942.2194 + 119 -154.1941354466 0.161E-03 0.2809859355 0.0097198578 1943.5541 + 120 -154.1941447276 0.160E-03 0.2810084521 0.0097223674 1957.0773 + 121 -154.1941453343 0.159E-03 0.2809854043 0.0097232323 1959.2232 + 122 -154.1941275521 0.159E-03 0.2808930147 0.0097195830 1975.7783 + 124 -154.1941546057 0.158E-03 0.2810383930 0.0097246249 1982.8441 + 126 -154.1941496201 0.157E-03 0.2809864502 0.0097244270 2018.1650 + 127 -154.1941679295 0.154E-03 0.2811182411 0.0097269586 2021.3626 + 131 -154.1941596463 0.151E-03 0.2810568379 0.0097260639 2034.4946 + 134 -154.1941657598 0.150E-03 0.2810802696 0.0097273794 2052.0018 + 137 -154.1941775575 0.145E-03 0.2811983508 0.0097278304 2065.2420 + 139 -154.1942385710 0.149E-03 0.2815478201 0.0097387080 2067.0248 + 142 -154.1942287763 0.147E-03 0.2815638602 0.0097344240 2092.1206 + 143 -154.1942483114 0.147E-03 0.2816941640 0.0097373861 2095.0524 + 145 -154.1942565430 0.146E-03 0.2817298975 0.0097391140 2108.7456 + 146 -154.1942397251 0.146E-03 0.2816359498 0.0097360440 2112.2944 + 147 -154.1942236481 0.144E-03 0.2815375385 0.0097335701 2123.9724 + 151 -154.1941888195 0.142E-03 0.2813143178 0.0097280136 2126.5792 + 152 -154.1942160414 0.143E-03 0.2814692594 0.0097328341 2149.6678 + 153 -154.1942049453 0.143E-03 0.2814033172 0.0097308080 2163.1010 + 156 -154.1941879284 0.144E-03 0.2812644910 0.0097293119 2170.1340 + 159 -154.1941816922 0.142E-03 0.2812861961 0.0097260455 2182.7268 + 161 -154.1941965768 0.141E-03 0.2813716389 0.0097286759 2201.5470 + 162 -154.1942177889 0.141E-03 0.2815013374 0.0097322040 2210.7912 + 165 -154.1942405308 0.140E-03 0.2816699392 0.0097349683 2215.0251 + 167 -154.1942271345 0.141E-03 0.2815885037 0.0097325661 2224.6253 + 169 -154.1942382828 0.139E-03 0.2816914207 0.0097334326 2231.9629 + 171 -154.1942306237 0.138E-03 0.2816518556 0.0097319694 2242.6109 + 172 -154.1942235644 0.137E-03 0.2816223213 0.0097304857 2247.8525 + 173 -154.1942361040 0.137E-03 0.2816914012 0.0097328044 2267.2494 + 176 -154.1942589533 0.135E-03 0.2818099164 0.0097372595 2282.5430 + 186 -154.1942758287 0.131E-03 0.2818944950 0.0097403843 2323.6791 + 192 -154.1942910392 0.130E-03 0.2820155054 0.0097421331 2349.0265 + 194 -154.1942741551 0.131E-03 0.2819139411 0.0097392525 2365.0486 + 198 -154.1942610970 0.129E-03 0.2817780277 0.0097387486 2367.4801 + 201 -154.1942720726 0.128E-03 0.2818438845 0.0097406205 2387.1560 + 213 -154.1942604892 0.122E-03 0.2817463764 0.0097394022 2388.7878 + 214 -154.1942500026 0.122E-03 0.2816839449 0.0097376053 2403.1427 + 216 -154.1942517867 0.121E-03 0.2816834161 0.0097382030 2420.3279 + 220 -154.1942691594 0.120E-03 0.2817640681 0.0097417768 2422.0909 + 221 -154.1942755867 0.120E-03 0.2818021380 0.0097429377 2428.9083 + 223 -154.1942662147 0.119E-03 0.2817845585 0.0097403527 2431.3869 + 226 -154.1942584029 0.119E-03 0.2817133414 0.0097395903 2448.9173 + 228 -154.1942583608 0.118E-03 0.2817045491 0.0097397929 2464.9410 + 229 -154.1942623467 0.117E-03 0.2817249782 0.0097405856 2472.2786 + 231 -154.1942370531 0.118E-03 0.2815825751 0.0097360698 2479.5629 + 237 -154.1942102623 0.115E-03 0.2814259089 0.0097315198 2485.7280 + 242 -154.1941993425 0.114E-03 0.2813713383 0.0097292569 2497.6896 + 245 -154.1941785840 0.112E-03 0.2812599738 0.0097253622 2506.8260 + 248 -154.1941752121 0.111E-03 0.2812298924 0.0097250532 2507.8789 + 251 -154.1941911696 0.110E-03 0.2813125034 0.0097282220 2509.2038 + 252 -154.1941871560 0.110E-03 0.2812823158 0.0097276806 2520.6051 + 254 -154.1942076020 0.111E-03 0.2813853039 0.0097317089 2522.8649 + 258 -154.1942097239 0.109E-03 0.2814103067 0.0097317605 2538.2300 + 259 -154.1942130276 0.109E-03 0.2814200635 0.0097325387 2542.7899 + 263 -154.1942227726 0.108E-03 0.2814851305 0.0097340353 2548.2779 + 264 -154.1942256381 0.107E-03 0.2814853560 0.0097349760 2559.6999 + 266 -154.1942327999 0.107E-03 0.2815291612 0.0097361610 2565.8519 + 267 -154.1942285884 0.106E-03 0.2815022107 0.0097354513 2575.8319 + 271 -154.1942473270 0.105E-03 0.2816042087 0.0097391256 2583.6731 + 272 -154.1942410853 0.105E-03 0.2815712617 0.0097379685 2597.2722 + 275 -154.1942474073 0.104E-03 0.2816222996 0.0097387776 2612.0496 + 284 -154.1942425032 0.102E-03 0.2815941312 0.0097376312 2615.4573 + 285 -154.1942410129 0.102E-03 0.2815856806 0.0097373318 2637.4309 + 294 -154.1942356688 0.993E-04 0.2815367770 0.0097367943 2653.9615 + 298 -154.1942341659 0.985E-04 0.2815211974 0.0097367910 2656.8186 + 299 -154.1942326843 0.981E-04 0.2815048963 0.0097366990 2676.5519 + 307 -154.1942215730 0.953E-04 0.2814356415 0.0097348342 2695.8217 +========== ================= =========== =============== =============== ================= + n_d = 7147291 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.415424 GB ] [ VIRT MEM : 13.850464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8988.347580 s ] [ CPU TIME: 611405.474545 s ] <<<<< .. + +* Number of generators 6984614 + +.. >>>>> [ RES MEM : 7.415424 GB ] [ VIRT MEM : 13.850464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8988.362789 s ] [ CPU TIME: 611405.489662 s ] <<<<< .. + +* Number of selectors 6984614 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9150994636089250 + +Summary at N_det = 7147291 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14316655 +# PT2 -0.05105803 0.00009445 +# rPT2 -0.05056575 0.00009354 +# +# E+PT2 -154.19422457 0.00009445 +# E+rPT2 -154.19373230 0.00009354 +# ============ ============================= + + N_det = 7147291 + N_states = 1 + N_sop = 249967 + + * State 1 + < S^2 > = 4.362828489492258E-011 + E = -154.143166545363 + Variance = 0.281451155726504 + PT norm = 9.866793312539783E-002 + PT2 = -5.105802823857599E-002 + rPT2 = -5.056575238350862E-002 + E+PT2 = -154.194224573602 +/- 9.445129190675179E-005 + E+rPT2 = -154.193732297747 +/- 9.354064000557858E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.038293438060 + Vee = 148.862423386686 + Vecp = 0.000000000000000E+000 + T = 154.164357345273 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0537 -154.19922530 + -0.0569 -154.19818366 + -0.0610 -154.19928593 + -0.0659 -154.20014249 + -0.0722 -154.20019859 + -0.0823 -154.20220991 + -0.0922 -154.21144024 + =========== =================== + +* Number of unique beta determinants 1043636 +* Number of unique alpha determinants 1043636 + +.. >>>>> [ RES MEM : 8.708576 GB ] [ VIRT MEM : 16.964775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9718.454496 s ] [ CPU TIME: 662169.478189 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 14294596 +* Number of threads for diagonalization 72 +* Memory(Gb) 22.04072834923863 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1431665460 0.000000 0.975E-03 + 2 -154.1475841750 0.000000 0.892E-04 + 3 -154.1476853201 0.000000 0.116E-04 + 4 -154.1477011302 0.000000 0.901E-06 + 5 -154.1477031284 0.000000 0.206E-06 + 6 -154.1477035710 0.000000 0.302E-07 + 7 -154.1477036523 0.000000 0.669E-08 + 8 -154.1477036851 0.000000 0.497E-08 + 9 -154.1477037024 0.000000 0.141E-08 + 10 -154.1477037060 0.000000 0.279E-09 + 11 -154.1477037068 0.000000 0.630E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 24.363640 GB ] [ VIRT MEM : 34.525864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17717.290437 s ] [ CPU TIME: 1215494.399703 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.879341 GB ] [ VIRT MEM : 18.123016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17718.716610 s ] [ CPU TIME: 1215501.307188 s ] <<<<< .. + +* Energy of state 1 -154.1477037067665 +* S^2 of state 1 0.4703266546588722E-10 +* Saved determinants 14294596 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.729733 GB ] [ VIRT MEM : 15.979668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17874.964683 s ] [ CPU TIME: 1217416.493802 s ] <<<<< .. + +* Number of generators 13996669 + +.. >>>>> [ RES MEM : 8.729733 GB ] [ VIRT MEM : 15.979668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17874.996493 s ] [ CPU TIME: 1217418.746349 s ] <<<<< .. + +* Number of selectors 13996669 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1477037067665 + +.. >>>>> [ RES MEM : 11.310444 GB ] [ VIRT MEM : 18.568558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17885.002471 s ] [ CPU TIME: 1217859.574176 s ] <<<<< .. + +* Number of generators 13996669 + +.. >>>>> [ RES MEM : 11.310444 GB ] [ VIRT MEM : 18.568558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17885.032602 s ] [ CPU TIME: 1217859.604191 s ] <<<<< .. + +* Number of selectors 13996669 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 14303513 +* Number of fragmented tasks 8003 +* Number of threads for PT2 72 +* Memory (Gb) 10.62168121200055 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1954209461 0.119E-02 0.2699372096 0.0088882823 661.6486 + 4 -154.1957109362 0.767E-03 0.2697695100 0.0089962350 740.4555 + 5 -154.1962408050 0.741E-03 0.2727078202 0.0090942636 907.6936 + 6 -154.1962072386 0.577E-03 0.2723518230 0.0090931729 992.0686 + 7 -154.1959177238 0.578E-03 0.2702870613 0.0090530417 1047.7727 + 8 -154.1953366294 0.783E-03 0.2664900144 0.0089613298 1087.7225 + 9 -154.1949291513 0.794E-03 0.2642603232 0.0088848702 1207.1005 + 11 -154.1944872071 0.687E-03 0.2612701587 0.0088177169 1271.1877 + 12 -154.1945142025 0.589E-03 0.2612906610 0.0088259950 1339.4116 + 13 -154.1946693230 0.565E-03 0.2623313368 0.0088476572 1354.9715 + 14 -154.1946879678 0.522E-03 0.2625292235 0.0088478221 1418.9230 + 15 -154.1947559452 0.491E-03 0.2626774471 0.0088672059 1479.2147 + 17 -154.1945727456 0.473E-03 0.2616566898 0.0088320644 1525.2029 + 18 -154.1945718271 0.445E-03 0.2616576126 0.0088327725 1533.1836 + 19 -154.1947496836 0.452E-03 0.2625893773 0.0088678024 1655.4595 + 20 -154.1947540599 0.428E-03 0.2627061051 0.0088657533 1716.1025 + 22 -154.1947134042 0.403E-03 0.2624856100 0.0088597796 1726.6455 + 23 -154.1946525937 0.390E-03 0.2619553775 0.0088543662 1740.2677 + 24 -154.1946193426 0.375E-03 0.2618870137 0.0088443187 1827.8405 + 27 -154.1946753484 0.344E-03 0.2625871570 0.0088429048 1906.7075 + 28 -154.1946387702 0.331E-03 0.2623935460 0.0088354870 1984.5655 + 29 -154.1947563369 0.341E-03 0.2631038369 0.0088559807 2033.4016 + 30 -154.1946691794 0.341E-03 0.2625642766 0.0088411175 2074.3998 + 32 -154.1947118043 0.334E-03 0.2628943083 0.0088471985 2160.1146 + 34 -154.1946551017 0.316E-03 0.2625507220 0.0088371839 2219.9013 + 35 -154.1946270382 0.299E-03 0.2625272713 0.0088250339 2256.1465 + 39 -154.1948165384 0.288E-03 0.2634408651 0.0088657352 2278.6985 + 40 -154.1948148057 0.280E-03 0.2633283434 0.0088683753 2365.8440 + 41 -154.1948456718 0.275E-03 0.2634657289 0.0088755919 2371.9780 + 42 -154.1948393147 0.264E-03 0.2634046303 0.0088758040 2450.3505 + 43 -154.1948021194 0.260E-03 0.2631603321 0.0088703055 2488.3966 + 45 -154.1948211689 0.255E-03 0.2631061887 0.0088786456 2512.9401 + 47 -154.1948381242 0.242E-03 0.2633528953 0.0088769684 2580.5433 + 48 -154.1947805950 0.244E-03 0.2630748028 0.0088650964 2607.3380 + 50 -154.1948224599 0.235E-03 0.2632481064 0.0088743655 2655.1339 + 52 -154.1947494763 0.242E-03 0.2628456495 0.0088609744 2661.4135 + 54 -154.1947908885 0.234E-03 0.2630836153 0.0088687662 2688.3733 + 58 -154.1947782158 0.220E-03 0.2630118105 0.0088668757 2781.4112 + 61 -154.1947355297 0.214E-03 0.2628323360 0.0088566873 2860.4846 + 69 -154.1947262826 0.197E-03 0.2626839056 0.0088579064 2864.7591 + 70 -154.1946995264 0.196E-03 0.2625110764 0.0088536998 2934.7966 + 75 -154.1946449283 0.190E-03 0.2620188161 0.0088492130 2940.1892 + 77 -154.1946094886 0.187E-03 0.2617792774 0.0088436356 2968.8773 + 80 -154.1945803227 0.182E-03 0.2615720707 0.0088393748 2987.2513 + 81 -154.1945659153 0.184E-03 0.2615128445 0.0088360470 2991.8370 + 82 -154.1945890663 0.184E-03 0.2616196198 0.0088410354 3021.4547 + 84 -154.1946094081 0.180E-03 0.2617808836 0.0088437309 3028.3958 + 86 -154.1946362919 0.177E-03 0.2619577584 0.0088481718 3047.3583 + 87 -154.1946543766 0.178E-03 0.2620875639 0.0088499933 3077.6372 + 88 -154.1946540998 0.176E-03 0.2620972730 0.0088495978 3081.1058 + 89 -154.1946545043 0.174E-03 0.2621115649 0.0088492122 3088.8328 + 90 -154.1946925081 0.176E-03 0.2623420793 0.0088558879 3096.1841 + 91 -154.1947014906 0.174E-03 0.2623566060 0.0088585050 3126.0929 + 92 -154.1946874524 0.173E-03 0.2622439880 0.0088566419 3140.7916 + 93 -154.1947383152 0.173E-03 0.2625415227 0.0088654017 3143.3117 + 96 -154.1948116827 0.179E-03 0.2629436525 0.0088793457 3161.5624 + 97 -154.1948348678 0.178E-03 0.2630871515 0.0088833821 3203.6100 + 103 -154.1948477841 0.168E-03 0.2631209689 0.0088860231 3228.8219 + 104 -154.1948596769 0.167E-03 0.2631927639 0.0088879646 3260.6510 + 105 -154.1948681112 0.166E-03 0.2632775598 0.0088884311 3265.5466 + 107 -154.1948800224 0.162E-03 0.2633353908 0.0088908364 3296.9771 + 110 -154.1949143888 0.160E-03 0.2635215350 0.0088971219 3312.0665 + 111 -154.1948889649 0.160E-03 0.2633792448 0.0088923310 3318.8715 + 113 -154.1948786322 0.155E-03 0.2633410857 0.0088902167 3322.7443 + 114 -154.1948792445 0.154E-03 0.2633127434 0.0088911461 3362.9828 + 115 -154.1948966416 0.154E-03 0.2633587257 0.0088959229 3365.9193 + 118 -154.1948893078 0.154E-03 0.2633010401 0.0088950196 3401.9136 + 120 -154.1949325067 0.155E-03 0.2635225041 0.0089035247 3421.7538 + 124 -154.1949547810 0.155E-03 0.2636517494 0.0089070301 3432.6120 + 125 -154.1949452552 0.154E-03 0.2636005547 0.0089050633 3462.9970 + 126 -154.1949423880 0.153E-03 0.2635807089 0.0089046259 3475.3541 + 127 -154.1949306083 0.152E-03 0.2634964634 0.0089028587 3487.0776 + 128 -154.1949352832 0.149E-03 0.2635298743 0.0089032218 3493.8568 + 129 -154.1949241580 0.148E-03 0.2634696718 0.0089011521 3514.0952 + 131 -154.1949221042 0.150E-03 0.2634813866 0.0089001340 3525.3906 + 135 -154.1949482841 0.146E-03 0.2636113612 0.0089055118 3537.1566 + 136 -154.1949642575 0.146E-03 0.2637044706 0.0089084453 3562.7625 + 137 -154.1949467984 0.146E-03 0.2636017581 0.0089052978 3566.0225 + 138 -154.1949308784 0.143E-03 0.2635003700 0.0089026626 3609.8019 + 139 -154.1949347669 0.142E-03 0.2635135728 0.0089035736 3626.9986 + 143 -154.1949387765 0.148E-03 0.2635336358 0.0089043134 3630.5330 + 144 -154.1949367486 0.147E-03 0.2635645374 0.0089028385 3633.9578 + 145 -154.1949482271 0.147E-03 0.2636363272 0.0089047395 3644.1264 + 148 -154.1949487742 0.144E-03 0.2636418721 0.0089046541 3658.2378 + 149 -154.1949352334 0.144E-03 0.2635604969 0.0089023784 3732.1025 + 154 -154.1949214955 0.141E-03 0.2634823140 0.0088999794 3734.3699 + 155 -154.1949121770 0.141E-03 0.2634518971 0.0088977216 3750.8095 + 158 -154.1949368677 0.140E-03 0.2635876124 0.0089022030 3774.9920 + 160 -154.1949365083 0.139E-03 0.2635731034 0.0089023995 3778.6898 + 162 -154.1949441514 0.138E-03 0.2636489792 0.0089028543 3794.4169 + 163 -154.1949505401 0.137E-03 0.2636758640 0.0089042940 3834.1433 + 167 -154.1949319796 0.135E-03 0.2635899764 0.0089007546 3838.1938 + 169 -154.1949258452 0.136E-03 0.2635681517 0.0088993986 3852.7352 + 170 -154.1949142410 0.135E-03 0.2634859525 0.0088977326 3873.7945 + 171 -154.1949168312 0.135E-03 0.2634780159 0.0088988312 3880.7617 + 172 -154.1949198175 0.134E-03 0.2634918770 0.0088993316 3892.8215 + 173 -154.1949174395 0.133E-03 0.2634754724 0.0088990356 3919.0340 + 176 -154.1949123360 0.131E-03 0.2634366722 0.0088983077 3948.7218 + 177 -154.1949129458 0.130E-03 0.2634364689 0.0088985426 3967.3934 + 181 -154.1948811193 0.128E-03 0.2632612626 0.0088925578 4004.6648 + 187 -154.1948197653 0.124E-03 0.2629328405 0.0088807430 4014.7129 + 188 -154.1948172402 0.124E-03 0.2629373303 0.0088797771 4028.8454 + 191 -154.1948067483 0.122E-03 0.2628787432 0.0088778569 4061.4408 + 193 -154.1947778868 0.123E-03 0.2627001596 0.0088731410 4075.4700 + 196 -154.1947754665 0.121E-03 0.2627056908 0.0088722180 4081.5126 + 197 -154.1947645229 0.121E-03 0.2626425128 0.0088702685 4082.8856 + 198 -154.1947771886 0.121E-03 0.2627080164 0.0088727213 4088.7457 + 201 -154.1947383601 0.122E-03 0.2624724041 0.0088660588 4112.7053 + 203 -154.1947559028 0.121E-03 0.2625678858 0.0088693772 4138.5685 + 208 -154.1947740420 0.115E-03 0.2626638609 0.0088727721 4153.5534 + 212 -154.1947697947 0.115E-03 0.2626157796 0.0088725976 4156.7809 + 215 -154.1947496676 0.114E-03 0.2624969172 0.0088690902 4162.6139 + 216 -154.1947465925 0.115E-03 0.2624663398 0.0088687613 4199.0946 + 218 -154.1947516579 0.114E-03 0.2624967449 0.0088696313 4211.5991 + 221 -154.1947445620 0.114E-03 0.2624484725 0.0088686952 4222.0807 + 224 -154.1947514204 0.113E-03 0.2624990879 0.0088695666 4226.5322 + 226 -154.1947573559 0.113E-03 0.2625384004 0.0088704416 4246.8368 + 228 -154.1947368537 0.112E-03 0.2624318622 0.0088662922 4266.6534 + 229 -154.1947298969 0.112E-03 0.2623918486 0.0088650262 4268.5598 + 230 -154.1947310535 0.111E-03 0.2624004622 0.0088651546 4270.7565 + 231 -154.1947303208 0.111E-03 0.2623907358 0.0088652469 4292.8331 + 234 -154.1947302883 0.110E-03 0.2623838859 0.0088654257 4302.1524 + 236 -154.1947100405 0.108E-03 0.2622532759 0.0088620394 4328.4878 + 242 -154.1947343174 0.106E-03 0.2623688559 0.0088670067 4347.3924 + 247 -154.1947228023 0.106E-03 0.2622819215 0.0088654279 4376.4322 + 253 -154.1947631105 0.105E-03 0.2625079215 0.0088727093 4421.7415 + 258 -154.1947459963 0.105E-03 0.2623748442 0.0088705893 4427.5969 + 260 -154.1947385178 0.105E-03 0.2623331516 0.0088693186 4446.9657 + 264 -154.1947558718 0.104E-03 0.2624399920 0.0088721917 4461.1658 + 266 -154.1947511708 0.104E-03 0.2624166697 0.0088712778 4473.7610 + 269 -154.1947485872 0.103E-03 0.2624056954 0.0088706980 4495.3340 + 270 -154.1947396291 0.103E-03 0.2623522700 0.0088691327 4507.1112 + 271 -154.1947297396 0.103E-03 0.2622927261 0.0088674430 4528.6286 + 275 -154.1947407524 0.104E-03 0.2623512226 0.0088696929 4544.9717 + 284 -154.1947299681 0.102E-03 0.2622771330 0.0088682024 4574.5901 + 290 -154.1947295575 0.997E-04 0.2622691605 0.0088683213 4609.9447 + 297 -154.1947342957 0.985E-04 0.2623113738 0.0088687588 4633.6305 + 303 -154.1947471008 0.975E-04 0.2623897814 0.0088708398 4644.6642 + 305 -154.1947489533 0.969E-04 0.2623918130 0.0088714009 4667.4688 + 307 -154.1947500772 0.963E-04 0.2624012689 0.0088715382 4694.5647 + 313 -154.1947555628 0.959E-04 0.2624662567 0.0088715545 4703.8676 + 314 -154.1947624977 0.959E-04 0.2624938833 0.0088732053 4712.9085 + 319 -154.1947664403 0.956E-04 0.2625089805 0.0088741563 4729.1016 + 324 -154.1948035469 0.951E-04 0.2627166161 0.0088808472 4745.5967 + 328 -154.1948159227 0.953E-04 0.2627653383 0.0088835916 4764.5101 + 329 -154.1948259567 0.955E-04 0.2628201901 0.0088854624 4773.1111 + 331 -154.1948173733 0.955E-04 0.2627662551 0.0088840623 4777.2597 + 340 -154.1948059049 0.941E-04 0.2627068008 0.0088818202 4800.4021 + 341 -154.1948025920 0.938E-04 0.2626863997 0.0088812564 4839.0758 + 352 -154.1948131979 0.918E-04 0.2627497697 0.0088830419 4851.2228 +========== ================= =========== =============== =============== ================= + n_d = 14294596 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.895683 GB ] [ VIRT MEM : 19.192383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22789.500482 s ] [ CPU TIME: 1554443.081904 s ] <<<<< .. + +* Number of generators 13996669 + +.. >>>>> [ RES MEM : 12.895683 GB ] [ VIRT MEM : 19.192383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22789.529785 s ] [ CPU TIME: 1554443.111080 s ] <<<<< .. + +* Number of selectors 13996669 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9216945829644039 + +Summary at N_det = 14294596 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.14770371 +# PT2 -0.04710421 0.00009098 +# rPT2 -0.04668953 0.00009018 +# +# E+PT2 -154.19480792 0.00009098 +# E+rPT2 -154.19439324 0.00009018 +# ============ ============================= + + N_det = 14294596 + N_states = 1 + N_sop = 455994 + + * State 1 + < S^2 > = 4.703266546588722E-011 + E = -154.147703706767 + Variance = 0.262737409271943 + PT norm = 9.424221150987849E-002 + PT2 = -4.710421035092478E-002 + rPT2 = -4.668953285595925E-002 + E+PT2 = -154.194807917117 +/- 9.097642907659014E-005 + E+rPT2 = -154.194393239623 +/- 9.017552662160082E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.038128516878 + Vee = 148.848999146190 + Vecp = 0.000000000000000E+000 + T = 154.173079503184 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0506 -154.20235436 + -0.0537 -154.20107243 + -0.0569 -154.19990474 + -0.0610 -154.19998567 + -0.0659 -154.20035275 + -0.0722 -154.20032990 + -0.0823 -154.20190653 + =========== =================== + +* Number of unique beta determinants 1623373 +* Number of unique alpha determinants 1623373 + +.. >>>>> [ RES MEM : 15.523220 GB ] [ VIRT MEM : 24.802067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25650.697761 s ] [ CPU TIME: 1753361.050963 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 28589209 +* Number of threads for diagonalization 72 +* Memory(Gb) 42.71092502027750 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1477037080 0.000000 0.136E-02 + 2 -154.1539571145 0.000000 0.167E-03 + 3 -154.1541354376 0.000000 0.189E-04 + 4 -154.1541642642 0.000000 0.176E-05 + 5 -154.1541681800 0.000000 0.438E-06 + 6 -154.1541691583 0.000000 0.787E-07 + 7 -154.1541694307 0.000000 0.360E-07 + 8 -154.1541696333 0.000000 0.303E-07 + 9 -154.1541697448 0.000000 0.959E-08 + 10 -154.1541697706 0.000000 0.221E-08 + 11 -154.1541697767 0.000000 0.495E-09 + 12 -154.1541697781 0.000000 0.111E-09 + 13 -154.1541697784 -0.000000 0.243E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 47.056561 GB ] [ VIRT MEM : 57.606281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62800.399143 s ] [ CPU TIME: 4315546.578756 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.318691 GB ] [ VIRT MEM : 24.588684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62803.540897 s ] [ CPU TIME: 4315554.859293 s ] <<<<< .. + +* Energy of state 1 -154.1541697783649 +* S^2 of state 1 -0.1437132718044486E-10 +* Saved determinants 28589209 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.399612 GB ] [ VIRT MEM : 23.159420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63115.103569 s ] [ CPU TIME: 4319277.473442 s ] <<<<< .. + +* Number of generators 28043659 + +.. >>>>> [ RES MEM : 15.399612 GB ] [ VIRT MEM : 23.159420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63115.164428 s ] [ CPU TIME: 4319281.845029 s ] <<<<< .. + +* Number of selectors 28043659 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1541697783649 + +.. >>>>> [ RES MEM : 20.008255 GB ] [ VIRT MEM : 26.297176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63135.837324 s ] [ CPU TIME: 4320154.542919 s ] <<<<< .. + +* Number of generators 28043659 + +.. >>>>> [ RES MEM : 20.008255 GB ] [ VIRT MEM : 26.297176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63135.895801 s ] [ CPU TIME: 4320154.601199 s ] <<<<< .. + +* Number of selectors 28043659 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 28353095 +* Number of fragmented tasks 8147 +* Number of threads for PT2 72 +* Memory (Gb) 12.06714554477483 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1957667104 0.215E-03 0.2378716235 0.0076621533 1137.2974 + 4 -154.1950957422 0.635E-03 0.2328766029 0.0075742122 1374.9634 + 5 -154.1949404667 0.613E-03 0.2318297355 0.0075475231 1551.6435 + 6 -154.1951725617 0.614E-03 0.2331192361 0.0075897486 1701.9933 + 7 -154.1960006854 0.101E-02 0.2381693029 0.0077310010 1843.4831 + 8 -154.1963509700 0.943E-03 0.2401394676 0.0077956900 2009.9617 + 9 -154.1963471541 0.789E-03 0.2402022515 0.0077895415 2191.5595 + 10 -154.1963392002 0.699E-03 0.2403273444 0.0077848351 2260.5635 + 11 -154.1967231656 0.724E-03 0.2428150542 0.0078454551 2328.4434 + 12 -154.1963382625 0.781E-03 0.2404975271 0.0077772152 2426.2114 + 13 -154.1961186257 0.751E-03 0.2391933012 0.0077394947 2430.3203 + 14 -154.1959296997 0.737E-03 0.2381822519 0.0077059981 2538.2434 + 15 -154.1958540736 0.690E-03 0.2376889266 0.0076931015 2696.5764 + 17 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5185.2115 + 67 -154.1955688076 0.240E-03 0.2351419255 0.0076691070 5229.5194 + 73 -154.1955153511 0.233E-03 0.2348504738 0.0076590631 5262.7531 + 74 -154.1955161409 0.230E-03 0.2348378650 0.0076599169 5296.3201 + 76 -154.1955399615 0.225E-03 0.2348940517 0.0076662168 5332.7425 + 77 -154.1955470248 0.221E-03 0.2349162885 0.0076681288 5370.2150 + 78 -154.1955643333 0.219E-03 0.2350312795 0.0076707980 5405.2184 + 80 -154.1955547132 0.216E-03 0.2349841894 0.0076689441 5420.7841 + 81 -154.1955175188 0.217E-03 0.2347898209 0.0076620873 5424.4811 + 82 -154.1954796791 0.217E-03 0.2345813686 0.0076550218 5533.9631 + 86 -154.1954174538 0.205E-03 0.2342297900 0.0076441967 5567.3830 + 87 -154.1954505321 0.205E-03 0.2344358379 0.0076494949 5611.3722 + 89 -154.1954384377 0.198E-03 0.2343091739 0.0076491600 5618.5273 + 91 -154.1954118586 0.198E-03 0.2341645362 0.0076445838 5657.8963 + 92 -154.1954241884 0.196E-03 0.2342576539 0.0076461489 5688.7899 + 93 -154.1954134780 0.195E-03 0.2341945614 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0.158E-03 0.2338220067 0.0076409107 6207.6935 + 125 -154.1953668733 0.157E-03 0.2337767688 0.0076402337 6237.7659 + 126 -154.1953597491 0.156E-03 0.2337451012 0.0076388602 6256.4994 + 127 -154.1953666049 0.155E-03 0.2337827152 0.0076401385 6286.1087 + 128 -154.1953598341 0.154E-03 0.2337582850 0.0076384661 6305.8769 + 131 -154.1953702741 0.148E-03 0.2338907450 0.0076380336 6321.3691 + 133 -154.1953580243 0.146E-03 0.2338614503 0.0076346897 6343.2710 + 134 -154.1953900690 0.148E-03 0.2340314475 0.0076408726 6379.4040 + 135 -154.1954093101 0.149E-03 0.2341237083 0.0076449183 6391.0813 + 136 -154.1954049949 0.148E-03 0.2341016385 0.0076440081 6411.2332 + 137 -154.1953848672 0.148E-03 0.2339653962 0.0076413073 6448.1965 + 139 -154.1953768533 0.146E-03 0.2339187849 0.0076399392 6460.7756 + 141 -154.1953619176 0.144E-03 0.2338084360 0.0076378215 6485.9607 + 143 -154.1954151032 0.144E-03 0.2340584436 0.0076491960 6523.8454 + 144 -154.1954271447 0.143E-03 0.2341271821 0.0076513015 6530.0789 + 145 -154.1954251972 0.142E-03 0.2341447654 0.0076502121 6546.1114 + 146 -154.1954180497 0.142E-03 0.2341067371 0.0076487993 6555.3853 + 147 -154.1954241708 0.141E-03 0.2341449851 0.0076498376 6583.1314 + 148 -154.1954082790 0.141E-03 0.2340630362 0.0076467663 6675.2925 + 153 -154.1953900545 0.141E-03 0.2339077350 0.0076448234 6681.3064 + 154 -154.1953812908 0.140E-03 0.2338442362 0.0076435923 6704.3121 + 155 -154.1953848285 0.143E-03 0.2338676328 0.0076443397 6722.3914 + 156 -154.1954020002 0.143E-03 0.2339766304 0.0076470355 6767.1796 + 159 -154.1954038529 0.141E-03 0.2340040082 0.0076468626 6790.6661 + 160 -154.1953994391 0.140E-03 0.2339488656 0.0076469044 6854.4054 + 163 -154.1954153255 0.138E-03 0.2339829725 0.0076515908 6865.2834 + 165 -154.1954197552 0.137E-03 0.2340024512 0.0076524782 6905.7574 + 167 -154.1954336680 0.134E-03 0.2341517124 0.0076528612 6908.7654 + 168 -154.1954321142 0.133E-03 0.2341225078 0.0076532443 6948.0944 + 170 -154.1954460109 0.132E-03 0.2342150310 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232 -154.1955924787 0.125E-03 0.2350740720 0.0076811486 7747.5573 + 242 -154.1955621516 0.121E-03 0.2348992179 0.0076757875 7753.0074 + 244 -154.1955932758 0.122E-03 0.2350807020 0.0076812427 7780.2876 + 248 -154.1956009649 0.122E-03 0.2351188421 0.0076827051 7827.1036 + 251 -154.1955779035 0.120E-03 0.2350170839 0.0076778277 7899.7485 + 258 -154.1955872712 0.118E-03 0.2350867694 0.0076791190 7931.2254 + 260 -154.1956007012 0.118E-03 0.2351539810 0.0076817524 7945.2480 + 263 -154.1956061372 0.117E-03 0.2351664225 0.0076832281 7962.7045 + 264 -154.1955988920 0.117E-03 0.2351262008 0.0076819268 7985.2329 + 265 -154.1956102595 0.117E-03 0.2351963845 0.0076838065 8000.8738 + 266 -154.1956083761 0.116E-03 0.2351831802 0.0076835445 8011.1306 + 267 -154.1956012584 0.116E-03 0.2351414228 0.0076822547 8025.0555 + 268 -154.1955926821 0.116E-03 0.2350923849 0.0076806862 8044.1035 + 270 -154.1955970942 0.116E-03 0.2351352681 0.0076810452 8049.1681 + 272 -154.1955882500 0.115E-03 0.2350800198 0.0076795337 8102.5219 + 277 -154.1956028413 0.116E-03 0.2352102827 0.0076809545 8113.0408 + 281 -154.1955977317 0.114E-03 0.2351912141 0.0076797534 8124.3751 + 282 -154.1955889815 0.114E-03 0.2351356438 0.0076783182 8145.2644 + 284 -154.1955910619 0.114E-03 0.2351436465 0.0076787915 8199.5735 + 293 -154.1955838296 0.112E-03 0.2351280294 0.0076768862 8241.4759 + 294 -154.1955840464 0.112E-03 0.2351288644 0.0076769401 8250.6550 + 297 -154.1955838380 0.111E-03 0.2351419849 0.0076766076 8252.7225 + 298 -154.1955762456 0.111E-03 0.2351015923 0.0076751489 8284.9434 + 299 -154.1955690591 0.110E-03 0.2350623713 0.0076738736 8291.0852 + 300 -154.1955698493 0.110E-03 0.2350691163 0.0076740093 8293.9550 + 305 -154.1955752513 0.109E-03 0.2350937109 0.0076751086 8347.2554 + 310 -154.1955892820 0.107E-03 0.2351813655 0.0076773386 8355.3945 + 311 -154.1955891188 0.107E-03 0.2351761166 0.0076773836 8384.9624 + 313 -154.1956069554 0.107E-03 0.2352827280 0.0076803899 8413.2304 + 316 -154.1956127906 0.106E-03 0.2353136212 0.0076814828 8427.3774 + 317 -154.1956104578 0.106E-03 0.2352996354 0.0076810421 8457.3146 + 327 -154.1955928627 0.103E-03 0.2351922165 0.0076780159 8476.6173 + 329 -154.1955878503 0.103E-03 0.2351600933 0.0076772110 8515.1325 + 330 -154.1955893150 0.103E-03 0.2351657981 0.0076775311 8566.8738 + 331 -154.1955778178 0.103E-03 0.2351017656 0.0076754901 8581.6284 + 342 -154.1955915548 0.101E-03 0.2352122287 0.0076770906 8585.6756 + 344 -154.1955937711 0.999E-04 0.2352107545 0.0076778465 8593.7004 + 347 -154.1955929101 0.992E-04 0.2351958466 0.0076780141 8622.3898 + 350 -154.1955898505 0.986E-04 0.2351766807 0.0076774629 8630.4058 + 352 -154.1956024037 0.989E-04 0.2352548050 0.0076795409 8648.5787 + 353 -154.1956072611 0.987E-04 0.2352857067 0.0076803340 8661.7174 + 357 -154.1956051917 0.980E-04 0.2352902157 0.0076796017 8679.7574 + 359 -154.1956068404 0.975E-04 0.2353033885 0.0076798638 8699.3265 + 360 -154.1956131844 0.974E-04 0.2353390891 0.0076810723 8734.1436 + 364 -154.1956208173 0.967E-04 0.2354094701 0.0076817328 8751.5924 + 371 -154.1956040917 0.964E-04 0.2353224280 0.0076784961 8753.5425 + 372 -154.1956071343 0.962E-04 0.2353306776 0.0076792800 8783.7854 + 374 -154.1956068115 0.957E-04 0.2353270874 0.0076792714 8789.3729 + 375 -154.1956040521 0.955E-04 0.2353107106 0.0076788093 8822.1445 + 379 -154.1956055284 0.944E-04 0.2353148901 0.0076792842 8834.5154 + 380 -154.1956064220 0.942E-04 0.2353156357 0.0076795696 8837.6696 + 382 -154.1956122230 0.940E-04 0.2353344870 0.0076809396 8847.0204 + 386 -154.1956184690 0.936E-04 0.2353914834 0.0076815743 8881.2514 + 387 -154.1956188650 0.933E-04 0.2353943712 0.0076816015 8888.0278 + 388 -154.1956151089 0.932E-04 0.2353805013 0.0076807277 8908.9395 + 393 -154.1956438151 0.936E-04 0.2355327214 0.0076862199 8928.5951 + 394 -154.1956437349 0.934E-04 0.2355316752 0.0076862294 8934.2878 + 398 -154.1956351644 0.927E-04 0.2354853170 0.0076845828 8957.2976 + 402 -154.1956497193 0.922E-04 0.2355698799 0.0076871610 8987.1724 + 404 -154.1956418899 0.922E-04 0.2355156098 0.0076859446 8991.6125 + 405 -154.1956367201 0.920E-04 0.2354633127 0.0076856053 9008.2597 + 411 -154.1956370758 0.912E-04 0.2354588525 0.0076858508 9076.6915 + 420 -154.1956318670 0.902E-04 0.2354383142 0.0076846876 9078.0796 + 422 -154.1956422571 0.901E-04 0.2354983538 0.0076864794 9089.6256 + 423 -154.1956405509 0.899E-04 0.2354833566 0.0076862965 9136.7893 + 432 -154.1956423092 0.885E-04 0.2354782113 0.0076869360 9177.9097 + 442 -154.1956517174 0.879E-04 0.2355459957 0.0076882819 9216.8192 + 445 -154.1956368071 0.879E-04 0.2354693459 0.0076854327 9218.5403 + 452 -154.1956421219 0.868E-04 0.2354985124 0.0076863719 9231.4882 + 454 -154.1956409245 0.864E-04 0.2354914943 0.0076861391 9288.0963 + 467 -154.1956488268 0.856E-04 0.2355607521 0.0076870080 9289.8226 + 469 -154.1956539201 0.854E-04 0.2355974957 0.0076877463 9293.1987 + 472 -154.1956533828 0.849E-04 0.2355955103 0.0076876099 9313.8480 + 474 -154.1956575082 0.846E-04 0.2356246787 0.0076882049 9318.1942 + 475 -154.1956580568 0.845E-04 0.2356251780 0.0076883699 9322.4164 + 477 -154.1956586106 0.848E-04 0.2356312011 0.0076884382 9326.3748 + 479 -154.1956541371 0.846E-04 0.2356118530 0.0076874683 9371.1658 + 487 -154.1956523709 0.836E-04 0.2356065024 0.0076870669 9372.3044 + 490 -154.1956458904 0.832E-04 0.2355821885 0.0076856531 9393.9564 + 493 -154.1956490433 0.829E-04 0.2356066170 0.0076860191 9399.0004 + 494 -154.1956506086 0.827E-04 0.2356100559 0.0076864489 9475.4356 +========== ================= =========== =============== =============== ================= + n_d = 28589209 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.698135 GB ] [ VIRT MEM : 28.036152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72719.725053 s ] [ CPU TIME: 4993865.097487 s ] <<<<< .. + +* Number of generators 28043659 + +.. >>>>> [ RES MEM : 21.698135 GB ] [ VIRT MEM : 28.036152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72719.783447 s ] [ CPU TIME: 4993865.155682 s ] <<<<< .. + +* Number of selectors 28043659 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9310667626033572 + +Summary at N_det = 28589209 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.15416978 +# PT2 -0.04148280 0.00008038 +# rPT2 -0.04116638 0.00007976 +# +# E+PT2 -154.19565258 0.00008038 +# E+rPT2 -154.19533616 0.00007976 +# ============ ============================= + + N_det = 28589209 + N_states = 1 + N_sop = 892874 + + * State 1 + < S^2 > = -1.437132718044486E-011 + E = -154.154169778365 + Variance = 0.235640262762322 + PT norm = 8.767193093180023E-002 + PT2 = -4.148279755553327E-002 + rPT2 = -4.116637764937511E-002 + E+PT2 = -154.195652575920 +/- 8.037681203870217E-005 + E+rPT2 = -154.195336156014 +/- 7.976371878508224E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.041783165652 + Vee = 148.832479943988 + Vecp = 0.000000000000000E+000 + T = 154.186787282561 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0467 -154.20236410 + -0.0506 -154.20236067 + -0.0537 -154.20179875 + -0.0569 -154.20103664 + -0.0610 -154.20079891 + -0.0659 -154.20083051 + -0.0722 -154.20069058 + =========== =================== + +* Number of unique beta determinants 2520228 +* Number of unique alpha determinants 2520228 + +.. >>>>> [ RES MEM : 28.979626 GB ] [ VIRT MEM : 39.878548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84146.217096 s ] [ CPU TIME: 5783660.478016 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 57178481 +* Number of threads for diagonalization 72 +* Memory(Gb) 83.27556208148599 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1541697784 0.000000 0.166E-02 + 2 -154.1619731269 0.000000 0.243E-03 + 3 -154.1622371216 0.000000 0.262E-04 + 4 -154.1622808528 0.000000 0.269E-05 + 5 -154.1622870209 0.000000 0.673E-06 + 6 -154.1622885789 0.000000 0.131E-06 + 7 -154.1622890194 0.000000 0.525E-07 + 8 -154.1622893005 0.000000 0.427E-07 + 9 -154.1622894738 0.000000 0.153E-07 + 10 -154.1622895168 0.000000 0.320E-08 + 11 -154.1622895259 0.000000 0.758E-09 + 12 -154.1622895280 0.000000 0.207E-09 + 13 -154.1622895286 0.000000 0.572E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 92.036739 GB ] [ VIRT MEM : 105.485497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231809.108546 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.560852 GB ] [ VIRT MEM : 39.452274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231815.689990 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -154.1622895285731 +* S^2 of state 1 0.7763447074471724E-10 +* Saved determinants 57178481 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.841820 GB ] [ VIRT MEM : 34.150467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232440.884588 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56132582 + +.. >>>>> [ RES MEM : 27.841820 GB ] [ VIRT MEM : 34.150467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232441.010591 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56132582 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.1622895285731 + +.. >>>>> [ RES MEM : 37.670528 GB ] [ VIRT MEM : 44.004799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232486.714032 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56132582 + +.. >>>>> [ RES MEM : 37.670528 GB ] [ VIRT MEM : 44.004799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232486.834257 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56132582 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 +* Number of tasks 56447158 +* Number of fragmented tasks 8392 +* Number of threads for PT2 72 +* Memory (Gb) 14.95794067956507 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -154.1964276222 0.305E-03 0.2005146365 0.0061431158 1980.5413 + 4 -154.1954122077 0.101E-02 0.1941958185 0.0059643311 2402.9287 + 5 -154.1956367030 0.744E-03 0.1952462133 0.0060090122 2724.9775 + 6 -154.1960041437 0.827E-03 0.1972559256 0.0060750476 3133.6953 + 7 -154.1962314711 0.731E-03 0.1987084420 0.0061108602 3362.0604 + 8 -154.1961663347 0.627E-03 0.1981522029 0.0061059480 3727.5779 + 9 -154.1960806598 0.561E-03 0.1970262307 0.0061090327 3940.6595 + 10 -154.1962867612 0.539E-03 0.1981431839 0.0061462062 4108.0584 + 11 -154.1963290867 0.485E-03 0.1981658114 0.0061593989 4181.0636 + 12 -154.1961213303 0.485E-03 0.1971254285 0.0061196188 4390.9799 + 13 -154.1958408986 0.559E-03 0.1954592320 0.0060712230 4435.5583 + 14 -154.1958483458 0.517E-03 0.1955601527 0.0060697958 4753.9655 + 15 -154.1959510902 0.533E-03 0.1963332554 0.0060823659 4878.1690 + 17 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0.2002644189 0.0061931069 17726.2193 + 542 -154.1966006941 0.826E-04 0.2002629036 0.0061930682 17765.0913 + 551 -154.1965975498 0.815E-04 0.2002329643 0.0061927765 17829.2732 + 556 -154.1965989716 0.811E-04 0.2002414540 0.0061930056 17860.5960 + 558 -154.1965994354 0.810E-04 0.2002438889 0.0061930715 17902.9843 + 567 -154.1965857235 0.804E-04 0.2001600129 0.0061907313 17916.3093 + 568 -154.1965839144 0.802E-04 0.2001528699 0.0061903270 17976.2425 + 575 -154.1965677705 0.799E-04 0.2000609742 0.0061874297 18009.2773 + 576 -154.1965698652 0.797E-04 0.2000731958 0.0061877906 18043.5533 + 577 -154.1965708369 0.796E-04 0.2000803745 0.0061879353 18052.3306 + 579 -154.1965755725 0.794E-04 0.2001075007 0.0061887646 18057.9867 + 583 -154.1965772282 0.791E-04 0.2001157303 0.0061891149 18109.0092 + 587 -154.1965758893 0.787E-04 0.2001153869 0.0061887032 18116.2763 + 592 -154.1965766099 0.783E-04 0.2001245289 0.0061887855 18118.3113 + 593 -154.1965781132 0.781E-04 0.2001335951 0.0061890368 18121.1643 + 594 -154.1965740234 0.781E-04 0.2001072041 0.0061883911 18135.7014 + 595 -154.1965756523 0.780E-04 0.2001172522 0.0061886606 18190.0979 + 602 -154.1965789024 0.779E-04 0.2001383083 0.0061891947 18216.7121 + 607 -154.1965848892 0.777E-04 0.2001772291 0.0061901701 18224.2633 + 608 -154.1965809881 0.776E-04 0.2001560367 0.0061894444 18276.5436 + 612 -154.1965776161 0.772E-04 0.2001258304 0.0061891298 18282.7643 + 614 -154.1965732708 0.771E-04 0.2001011580 0.0061883584 18306.3333 + 616 -154.1965807355 0.770E-04 0.2001447343 0.0061896670 18346.6204 + 624 -154.1965845276 0.763E-04 0.2001662398 0.0061903068 18354.7948 + 625 -154.1965839843 0.761E-04 0.2001614960 0.0061902521 18362.7203 + 626 -154.1965818142 0.760E-04 0.2001476931 0.0061898935 18386.6436 + 632 -154.1965870582 0.758E-04 0.2001672768 0.0061910587 18420.6343 + 639 -154.1965984650 0.755E-04 0.2002232237 0.0061933224 18447.0375 + 640 -154.1965969887 0.754E-04 0.2002121105 0.0061931307 18458.7164 + 642 -154.1965947071 0.752E-04 0.2001953151 0.0061928323 18493.4061 + 646 -154.1965948673 0.748E-04 0.2002044462 0.0061926629 18497.5633 + 651 -154.1965987232 0.742E-04 0.2002358147 0.0061931373 18501.4913 + 653 -154.1965958845 0.740E-04 0.2002206830 0.0061925976 18545.2054 + 657 -154.1966007587 0.742E-04 0.2002426462 0.0061936484 18601.3743 + 661 -154.1966009023 0.740E-04 0.2002444790 0.0061936554 18644.1536 + 678 -154.1966107073 0.732E-04 0.2002942252 0.0061955306 18654.1533 + 679 -154.1966139715 0.732E-04 0.2003134898 0.0061960939 18664.7954 + 684 -154.1966190252 0.728E-04 0.2003437034 0.0061969054 18697.3763 + 685 -154.1966168519 0.727E-04 0.2003308706 0.0061965439 18709.7513 + 690 -154.1966128526 0.723E-04 0.2003128836 0.0061957007 18723.3777 + 694 -154.1966139770 0.720E-04 0.2003240947 0.0061958375 18804.0083 + 707 -154.1966504775 0.724E-04 0.2005462045 0.0062019755 18835.6717 + 713 -154.1966550929 0.721E-04 0.2005761973 0.0062026960 18845.6701 + 718 -154.1966651448 0.718E-04 0.2006349293 0.0062044409 18889.3613 + 719 -154.1966645134 0.717E-04 0.2006310652 0.0062043257 18941.4163 + 739 -154.1966383430 0.711E-04 0.2004663054 0.0061999656 18954.9007 + 741 -154.1966413881 0.710E-04 0.2004849725 0.0062004615 18999.4485 + 745 -154.1966391069 0.707E-04 0.2004728178 0.0062000156 19024.3783 + 750 -154.1966331070 0.705E-04 0.2004324959 0.0061990815 19026.6376 + 757 -154.1966256271 0.700E-04 0.2003767986 0.0061981297 19093.7843 + 769 -154.1966311751 0.694E-04 0.2004119716 0.0061990429 19095.1061 + 770 -154.1966319477 0.693E-04 0.2004128549 0.0061992810 19159.0563 + 785 -154.1966393335 0.686E-04 0.2004632460 0.0062003886 19175.4487 + 786 -154.1966392903 0.686E-04 0.2004641020 0.0062003521 19327.9896 +========== ================= =========== =============== =============== ================= + n_d = 57178481 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.711956 GB ] [ VIRT MEM : 51.840767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252037.852245 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 56132582 + +.. >>>>> [ RES MEM : 41.711956 GB ] [ VIRT MEM : 51.840767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252037.975446 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 56132582 +* Number of comb teeth 100 +* pt2_n_tasks_max 384 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.9429162139545911 + +Summary at N_det = 57178481 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -154.16228953 +# PT2 -0.03436500 0.00006766 +# rPT2 -0.03415314 0.00006724 +# +# E+PT2 -154.19665453 0.00006766 +# E+rPT2 -154.19644267 0.00006724 +# ============ ============================= + + N_det = 57178481 + N_states = 1 + N_sop = 1849904 + + * State 1 + < S^2 > = 7.763447074471724E-011 + E = -154.162289528573 + Variance = 0.200546962616269 + PT norm = 7.876016355085452E-002 + PT2 = -3.436500184838191E-002 + rPT2 = -3.415314431485189E-002 + E+PT2 = -154.196654530421 +/- 6.765888846638085E-005 + E+rPT2 = -154.196442672888 +/- 6.724177674047110E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 98.8683461607372 + Ven = -556.047978783036 + Vee = 148.812339152072 + Vecp = 0.000000000000000E+000 + T = 154.205003941654 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0412 -154.20183120 + -0.0467 -154.20202909 + -0.0506 -154.20210884 + -0.0537 -154.20188400 + -0.0569 -154.20147116 + -0.0610 -154.20125927 + -0.0659 -154.20119225 + =========== =================== + +* Number of unique beta determinants 4013199 +* Number of unique alpha determinants 4013199 + +.. >>>>> [ RES MEM : 55.339172 GB ] [ VIRT MEM : 69.139599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296203.045778 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 114357025 +* Number of threads for diagonalization 72 +* Memory(Gb) 112.3947550207376 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -154.1622895286 0.000000 0.173E-02 + 2 -154.1706134181 0.000000 0.269E-03 + 3 -154.1709345919 0.000000 0.303E-04 + 4 -154.1709879768 0.000000 0.331E-05 + 5 -154.1709959231 0.000000 0.919E-06 diff --git a/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.scf.out b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.scf.out new file mode 100644 index 0000000..b51ad2b --- /dev/null +++ b/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.scf.out @@ -0,0 +1,368 @@ +Date: 26/02/2021 23:41:36 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : CBD_D4h_CASPT2 + + +Task server running : tcp://172.28.1.62:41279 +.. >>>>> [ IO READ: mo_guess_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.015988 s ] [ CPU TIME: 0.062051 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043652 s ] [ CPU TIME: 0.063087 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065199 s ] [ CPU TIME: 0.063838 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080824 s ] [ CPU TIME: 0.064924 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081376 s ] [ CPU TIME: 0.065270 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123360 s ] [ CPU TIME: 0.138570 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143456 s ] [ CPU TIME: 1.290840 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159224 s ] [ CPU TIME: 2.274915 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162097 s ] [ CPU TIME: 2.450965 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179393 s ] [ CPU TIME: 3.591727 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192531 s ] [ CPU TIME: 4.479986 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210267 s ] [ CPU TIME: 5.682402 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213469 s ] [ CPU TIME: 5.898863 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215856 s ] [ CPU TIME: 6.059543 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 1.024832 0.000000 0.000000 +C 6.000000 0.000000 -1.024832 0.000000 +C 6.000000 -1.024832 0.000000 0.000000 +C 6.000000 0.000000 1.024832 0.000000 +H 1.000000 2.100528 0.000000 0.000000 +H 1.000000 0.000000 -2.100528 0.000000 +H 1.000000 -2.100528 0.000000 0.000000 +H 1.000000 0.000000 2.100528 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218784 s ] [ CPU TIME: 6.258005 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_cartesian ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223173 s ] [ CPU TIME: 6.557363 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224368 s ] [ CPU TIME: 6.638644 s ] <<<<< .. + +* mo_num 80 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289177 s ] [ CPU TIME: 11.080037 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289798 s ] [ CPU TIME: 11.122928 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290405 s ] [ CPU TIME: 11.164739 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327265 s ] [ CPU TIME: 13.701355 s ] <<<<< .. + + AO map initialized : 6374235 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 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0.0000044221 0.0000019073 0 + 52 -153.5981441598 -0.0000000001 0.0000041366 0.0000009537 1 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.108212 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.311807 s ] [ CPU TIME: 1173.230627 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2609257389 + 2 -11.2601764381 + 3 -11.2599500158 + 4 -11.2592004608 + 5 -1.1739164242 + 6 -0.8807331331 + 7 -0.8752898111 + 8 -0.7126012366 + 9 -0.7079000327 + 10 -0.5495263779 + 11 -0.5253367889 + 12 -0.5184340030 + 13 -0.4734351276 + 14 -0.2324764965 + 15 0.0299298178 + 16 0.0806548756 + 17 0.0854281693 + 18 0.0859893822 + 19 0.1013308283 + 20 0.1326694357 + 21 0.1396293587 + 22 0.1612832832 + 23 0.1685348239 + 24 0.1696309295 + 25 0.1698879513 + 26 0.1752807424 + 27 0.1805981754 + 28 0.2189701027 + 29 0.2496892816 + 30 0.2519825182 + 31 0.2896936963 + 32 0.2997558497 + 33 0.3454446213 + 34 0.3787734983 + 35 0.3873293485 + 36 0.3992146727 + 37 0.4473658079 + 38 0.4559354510 + 39 0.5182157093 + 40 0.7843210387 + 41 0.8007382528 + 42 0.8783113432 + 43 0.9216560933 + 44 0.9375722959 + 45 0.9401108680 + 46 0.9465671211 + 47 0.9502215659 + 48 0.9921387813 + 49 1.0359052927 + 50 1.0810140095 + 51 1.1294769441 + 52 1.1341657044 + 53 1.1510546817 + 54 1.2366021409 + 55 1.2471336299 + 56 1.2594195137 + 57 1.4788071594 + 58 1.4839005148 + 59 1.4861683861 + 60 1.5650903896 + 61 1.5849982370 + 62 1.8021284076 + 63 1.8052645938 + 64 1.8828780331 + 65 1.9030272235 + 66 2.1413806135 + 67 2.2775316539 + 68 2.2821367479 + 69 2.2838026800 + 70 2.4805912918 + 71 2.4866371256 + 72 2.6188366172 + 73 2.7254207959 + 74 2.7310866967 + 75 2.7317473621 + 76 2.9803020779 + 77 2.9834620598 + 78 2.9872250861 + 79 3.2746138329 + 80 3.3917003820 +======== ================ + + +.. >>>>> [ RES MEM : 0.108547 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.315873 s ] [ CPU TIME: 1173.500713 s ] <<<<< .. + +* SCF energy -153.5981441597570 + +.. >>>>> [ RES MEM : 0.108677 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.671190 s ] [ CPU TIME: 1195.402572 s ] <<<<< .. + +Wall time: 0:00:27 + diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index c51adda..bb1304a 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -217,7 +217,7 @@ Write an abstract \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Despite the fact that excited states are involved in ubiquitious processes such as photochemistry, catalysis or in solar cell technology, none of the many methods existing is the reference in providing accurate excited states energies. Indeed, each method has its own flaws and there are so many chemical scenario that can occur, so it is still one of the biggest challenge in theoretical chemistry. Speaking of difficult task, cyclobutadiene (CBD) molecule has been a real challenge for experimental and theoretical chemists for many decades \cite{bally_cyclobutadiene_1980}. Due to his antiaromaticity \cite{noauthor_aromaticity_nodate} and his large angular strain \cite{baeyer_ueber_1885} the CBD molecule presents a high reactivity which made the synthesis of this molecule a particularly difficult task. Hückel molecular orbital theory gives a triplet state with square ($D_{4h}$) geometry for the ground state of the CBD,with the two singly occupied frontier orbitals that are degenerated by symmetry. This degeneracy is lifted by the Jahn-Teller effect, meaning by distortion of the molecule (lowering symmetry), and gives a singlet state with rectangular ($D_{2h}$) geometry for the ground state. Indeed, synthetic work from Pettis and co-workers \cite{reeves_further_1969} gives a rectangular geometry to the singlet ground state of CBD and then was confirmed by experimental works \cite{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986}. At the ground state structrure ($D_{2h}$), the ${}^1A_g$ state has a weak multi-configurational character because of the well separated frontier orbitals and can be described by single-reference methods. But at the square ($D_{4h}$) geometry, the singlet state (${}^1B_{1g}$) has two singly occupied frontier orbitals that are degenerated so has a two-configurational character and single-reference methods are unreliable to describe it. The singlet ($D_{4h}$) is a transition state in the automerization reaction between the two rectangular structures. The energy barrier for the automerization of the CBD was predicted, experimentally, in the range of 1.6-10 kcal.mol$^{-1}$ \cite{whitman_limits_1982} and multi-reference calculations gave an energy barrier in the range of 6-7 kcal.mol$^{-1}$ \cite{eckert-maksic_automerization_2006}. All the specificities of the CBD molecule make it a real playground for excited-states methods. In the present work we investigate excited states represented in Fig. \ref{fig:CBD} but not only, we also investigate higher states that are not present in Fig. \ref{fig:CBD} due to energy scaling. In those states we have doubly excited states that are known to be challenging to represent for adiabatic time-dependent density functional theory (TD-DFT) and even for state-of-the-art methods like the approximate third-order coupled-cluster (CC3) or equation-of-motion coupled-cluster with singles, doubles and triples (EOM-CCSDT). For this reason we also use spin-flip formalism established by Krylov in 2001. To briefly introduce the spin-flip idea we can present it like: instead of taking the singlet ground state as reference, the reference configuration is taken as the lowest triplet state. So one can access the singlet ground state and the singlet doubly-excited state via a spin-flip deexcitation and excitation (respectively), the difference of these two excitation energies providing an estimate of the double excitation. Both excited states and automerization barrier of the CBD are studied using a collection of methods. +Despite the fact that excited states are involved in ubiquitious processes such as photochemistry, catalysis or in solar cell technology, none of the many methods existing is the reference in providing accurate excited states energies. Indeed, each method has its own flaws and there are so many chemical scenario that can occur, so it is still one of the biggest challenge in theoretical chemistry. Speaking of difficult task, cyclobutadiene (CBD) molecule has been a real challenge for experimental and theoretical chemists for many decades \cite{bally_cyclobutadiene_1980}. Due to his antiaromaticity \cite{noauthor_aromaticity_nodate} and his large angular strain \cite{baeyer_ueber_1885} the CBD molecule presents a high reactivity which made the synthesis of this molecule a particularly difficult task. Hückel molecular orbital theory gives a triplet state with square ($D_{4h}$) geometry for the ground state of the CBD,with the two singly occupied frontier orbitals that are degenerated by symmetry. This degeneracy is lifted by the Jahn-Teller effect, meaning by distortion of the molecule (lowering symmetry), and gives a singlet state with rectangular ($D_{2h}$) geometry for the ground state. Indeed, synthetic work from Pettis and co-workers \cite{reeves_further_1969} gives a rectangular geometry to the singlet ground state of CBD and then was confirmed by experimental works \cite{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986}. At the ground state structrure ($D_{2h}$), the ${}^1A_g$ state has a weak multi-configurational character because of the well separated frontier orbitals and can be described by single-reference methods. But at the square ($D_{4h}$) geometry, the singlet state (${}^1B_{1g}$) has two singly occupied frontier orbitals that are degenerated so has a two-configurational character and single-reference methods are unreliable to describe it. The singlet ($D_{4h}$) is a transition state in the automerization reaction between the two rectangular structures. The energy barrier for the automerization of the CBD was predicted, experimentally, in the range of 1.6-10 kcal.mol$^{-1}$ \cite{whitman_limits_1982} and multi-reference calculations gave an energy barrier in the range of 6-7 kcal.mol$^{-1}$ \cite{eckert-maksic_automerization_2006}. All the specificities of the CBD molecule make it a real playground for excited-states methods. In the present work we investigate excited states represented in Fig. \ref{fig:CBD} but not only, we also investigate higher states that are not present in Fig. \ref{fig:CBD} due to energy scaling. In those states we have doubly excited states that are known to be challenging to represent for adiabatic time-dependent density functional theory (TD-DFT) and even for state-of-the-art methods like the approximate third-order coupled-cluster (CC3) or equation-of-motion coupled-cluster with singles, doubles and triples (EOM-CCSDT). In order to tackle the problems of multi-configurational character and double excitations we use multi-reference perturbation theory methods like complete active space perturbation theory (CASPT2) and N-electron valence state perturbation theory (NEVPT2), we also use spin-flip formalism established by Krylov in 2001. To briefly introduce the spin-flip idea we can present it like: instead of taking the singlet ground state as reference, the reference configuration is taken as the lowest triplet state. So one can access the singlet ground state and the singlet doubly-excited state via a spin-flip deexcitation and excitation (respectively), the difference of these two excitation energies providing an estimate of the double excitation. Both excited states and automerization barrier of the CBD are studied using a collection of methods. \begin{figure} \includegraphics[width=0.6\linewidth]{figure2.png} @@ -254,20 +254,265 @@ Despite the fact that excited states are involved in ubiquitious processes such \section{Computational Details} \label{sec:compdet} -The system under investigation in this work is the cyclobutadiene (CBD) molecule, rectangular ($D_{2h}$) and square ($D_{4h}$) geometries are considered. The ($D_{2h}$) geometry is obtained at the CC3 level without frozen core using the aug-cc-pVTZ and the ($D_{4h}$) geometry is obtained at the RO-CCSD(T) level using aug-cc-pVTZ again without frozen core. In both structures the CBD has a singlet ground state, for the spin-flip calculations we consider the lowest triplet state as reference. Spin-flip techniques are broadly accessible and here, among them, we explore equation-of-motion coupled-cluster (EOM-CC), configuration We use the unrestricted formalism for all calculations and throughout this work. +The system under investigation in this work is the cyclobutadiene (CBD) molecule, rectangular ($D_{2h}$) and square ($D_{4h}$) geometries are considered. The ($D_{2h}$) geometry is obtained at the CC3 level without frozen core using the aug-cc-pVTZ and the ($D_{4h}$) geometry is obtained at the RO-CCSD(T) level using aug-cc-pVTZ again without frozen core. In both structures the CBD has a singlet ground state, for the spin-flip calculations we consider the lowest triplet state as reference. Spin-flip techniques are broadly accessible and here, among them, we explore equation-of-motion coupled-cluster singles and doubles (EOM-CCSD), configuration interaction singles (CIS), algebraic-diagrammatic construction (ADC) scheme and TD-DFT. The standard and extended spin-flip ADC(2) (SF-ADC(2)-s and SF-ADC(2)-x respectively) and SF-ADC(3) are performed using Q-CHEM 5.2.1. Spin-flip TD-DFT calculations are also performed using Q-CHEM 5.2.1. The BLYP, B3LYP, PBE0 and BH\&HLYP functionals are considered, they contain 0\%, 20\%, 25$\%$, 50\% of exact exchange and are labeled, respectively, as SF-BLYP, SF-B3LYP, SF-PBE0, SF-BH\&HLYP. We also have done spin-flip TD-DFT calculations using RSH functionals as: CAM-B3LYP, LC-$\omega$PBE08 and $\omega$B97X-V. The main difference here between these RSHs functionals is the amount of exact-exchange at long-range: 75$\%$ for CAM-B3LYP and 100$\%$ for LC-$\omega$PBE08 and $\omega$B97X-V. To complete the use of spin-flip TD-DFT we also considered GH meta-GGA functional M06-2X, RSH meta-GGA functional M11 and DH functionals B2PLYP and B2GPPLYP. EOM-SF-CCSD and EOM-SF-CC(2,3) are also performed with Q-CHEM 5.2.1. Throughout all this work, spin-flip and spin-conserved calculations are performed with a UHF reference. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Results and discussion} \label{sec:res} + +As said in \ref{sec:intro} we study both excited states and automerization barrier. Excited states under investigation are represented in Fig. \ref{fig:CBD} but not only, we also study higher excited states. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %================================================ \subsection{Excited States} + +%%% TABLE I %%% +\begin{squeezetable} +\begin{table} + \caption{ + Spin-flip TD-DFT vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state. + \label{tab:sf_tddft_D2h}} + \begin{ruledtabular} + \begin{tabular}{llrrr} + & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\ + \cline{3-5} + Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\ + \hline + SF-TD-BLYP & 6-31+G(d) & $1.829$ & $1.926$ & $3.755$ \\ + & aug-cc-pVDZ & $1.828$ & $1.927$ & $3.586$ \\ + & aug-cc-pVTZ & $1.825$ & $1.927$ & $3.546$ \\ + & aug-cc-pVQZ & $1.825$ & $1.927$ & $3.528$ \\[0.1cm] + SF-TD-B3LYP & 6-31+G(d) & $1.706$ & $2.211$ & $3.993$ \\ + & aug-cc-pVDZ & $1.706$ & $2.204$ & $3.992$ \\ + & aug-cc-pVTZ & $1.703$ & $2.199$ & $3.988$ \\ + & aug-cc-pVQZ & $1.703$ & $2.199$ & $3.989$\\[0.1cm] +SF-TD-PBE0 & 6-31+G(d) & $1.687$ & $2.314$ & $4.089$ \\ + & aug-cc-pVDZ & $1.684$ & $2.301$ & $4.085$ \\ + & aug-cc-pVTZ & $1.682$ & $2.296$ & $4.081$ \\ + & aug-cc-pVQZ & $1.682$ & $2.296$ & $4.079$\\[0.1cm] +SF-TD-BH\&HLYP & 6-31+G(d) & $1.552$ & $2.779$ & $4.428$ \\ + & aug-cc-pVDZ & $1.546$ & $2.744$ & $4.422$ \\ + & aug-cc-pVTZ & $1.540$ & $2.732$ & $4.492$ \\ + & aug-cc-pVQZ & $1.540$ & $2.732$ & $4.415$ \\[0.1cm] +SF-TD-M06-2X & 6-31+G(d) & $1.477$ & $2.835$ & $4.378$ \\ + & aug-cc-pVDZ & $1.467$ & $2.785$ & $4.360$ \\ + & aug-cc-pVTZ & $1.462$ & $2.771$ & $4.357$ \\ + & aug-cc-pVQZ & $1.458$ & $2.771$ & $4.352$ \\[0.1cm] +SF-TD-CAM-B3LYP & 6-31+G(d) & $1.750$ & $2.337$ & $3.315$ \\ + & aug-cc-pVDZ & $1.745$ & $2.323$ & $4.140$ \\ + & aug-cc-pVTZ & $1.742$ & $2.318$ & $4.138$ \\ + & aug-cc-pVQZ & $1.743$ & $2.319$ & $4.138$ \\[0.1cm] + SF-TD-$\omega$B97X-V & 6-31+G(d) & $1.810$ & $2.377$ & $4.220$ \\ + & aug-cc-pVDZ & $1.800$ & $2.356$ & $4.217$ \\ + & aug-cc-pVTZ & $1.797$ & $2.351$ & $4.213$ \\[0.1cm] +SF-TD-M11 & 6-31+G(d) & $1.566$ & $2.687$ & $4.292$ \\ + & aug-cc-pVDZ & $1.546$ & $2.640$ & $4.267$ \\ + & aug-cc-pVTZ & $1.559$ & $2.651$ & $4.300$ \\ + & aug-cc-pVQZ & $1.557$ & $2.650$ & $4.299$ \\[0.1cm] +SF-TD-LC-$\omega $PBE08 & 6-31+G(d) & $1.917$ & $2.445$ & $4.353$ \\ + & aug-cc-pVDZ & $1.897$ & $2.415$ & $4.346$ \\ + & aug-cc-pVTZ & $1.897$ & $2.415$ & $4.348$ \\ + & aug-cc-pVQZ & $1.897$ & $2.415$ & $4.348$ \\[0.1cm] +SF-TD-B2PLYP & 6-31+G(d) & $1.538$ & $2.827$ & $4.462$ \\ + & aug-cc-pVDZ & $1.531$ & $2.788$ & $4.455$ \\ + & aug-cc-pVTZ & $1.525$ & $2.776$ & $4.448$ \\[0.1cm] + SF-TD-B2GPPLYP & 6-31+G(d) & \\ + & aug-cc-pVDZ & \\ + & aug-cc-pVTZ & \\ + \end{tabular} + \end{ruledtabular} +\end{table} +\end{squeezetable} +%%% %%% %%% %%% + +%%% TABLE II %%% +\begin{squeezetable} +\begin{table} + \caption{ + Spin-flip CIS, ADC and CC vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state. + \label{tab:sf_adc_D2h}} + \begin{ruledtabular} + \begin{tabular}{llrrr} + & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\ + \cline{3-5} + Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\ + \hline + SF-CIS & 6-31+G(d) & $1.514$ & $3.854$ & $5.379$ \\ + & aug-cc-pVDZ & $1.487$ & $3.721$ & $5.348$ \\ + & aug-cc-pVTZ & $1.472$ & $3.701$ & $5.342$ \\ + & aug-cc-pVQZ & $1.471$ & $3.702$ & $5.342$ \\[0.1cm] + SF-ADC(2)-s & 6-31+G(d) & $1.577$ & $3.303$ & $4.196$ \\ + & aug-cc-pVDZ & $1.513$ & $3.116$ & $4.114$ \\ + & aug-cc-pVTZ & $1.531$ & $3.099$ & $4.131$ \\ + & aug-cc-pVQZ & $1.544$ & $3.101$ & $4.140$ \\[0.1cm] +SF-ADC(2)-x & 6-31+G(d) & $1.557$ & $3.232$ & $3.728$ \\ + & aug-cc-pVDZ & $1.524$ & $3.039$ & $3.681$ \\ + & aug-cc-pVTZ & $1.539$ & $3.031$ & $3.703$ \\[0.1cm] +SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\ + & aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\ + & aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\[0.1cm] + SF-EOM-CCSD & 6-31+G(d) & $1.663$ & $3.515$ & $4.275$ \\ + & aug-cc-pVDZ & $1.611$ & $3.315$ & $3.856$ \\ + & aug-cc-pVTZ & $1.609$ & $3.293$ & $4.245$ \\[0.1cm] +SF-EOM-CC(2,3) & 6-31+G(d) & $1.490$ & $3.333$ & $4.061$ \\ +& aug-cc-pVDZ & $1.464$ & $3.156$ & $4.027$ \\ + \end{tabular} + \end{ruledtabular} +\end{table} +\end{squeezetable} +%%% %%% %%% %%% + +%%% TABLE III %%% +\begin{squeezetable} +\begin{table} + \caption{ + Standard vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state. + \label{tab:D2h}} + \begin{ruledtabular} + \begin{tabular}{llrrr} + & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\ + \cline{3-5} + Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\ + \hline + CC3 &6-31+G(d)& $1.42$ & $3.341$ & $4.658$ \\ + & aug-cc-pVDZ & $1.396$ & $3.158$ & $4.711$ \\ + & aug-cc-pVTZ & $1.402$ & $3.119$ & $4.777$ \\ + & aug-cc-pVQZ & $1.409$ & $3.113$ & $4.774$ \\[0.1cm] +CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\ + & aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\ + & aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm] +CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\ +CC4 & aug-cc-pVDZ & & $3.164$ & $4.041$ \\[0.1cm] +CCSDTQ &6-31+G(d)& & $3.34$ & $4.073$ \\[0.1cm] +SA2-CASSCF(4,4) &6-31+G(d)& $1.662$ & $4.657$ & $4.439$ \\ + & aug-cc-pVDZ & $1.672$ & $4.563$ & $4.448$ \\ + & aug-cc-pVTZ & $1.67$ & $4.546$ & $4.441$ \\ + & aug-cc-pVQZ & $1.671$ & $4.549$ & $4.44$ \\[0.1cm] +CASPT2(4,4) &6-31+G(d)& $1.44$ & $3.162$ & $4.115$ \\ + & aug-cc-pVDZ & $1.414$ & $2.971$ & $4.068$ \\ + & aug-cc-pVTZ & $1.412$ & $2.923$ & $4.072$ \\ +& aug-cc-pVQZ & $1.417$ & $2.911$ & $4.081$ \\[0.1cm] +XMS-CASPT2(4,4) &6-31+G(d)& & & $4.151$ \\ +& aug-cc-pVDZ & & & $4.105$ \\ +& aug-cc-pVTZ & & & $4.114$ \\ +& aug-cc-pVQZ & & & $4.125$ \\[0.1cm] +SC-NEVPT2(4,4) &6-31+G(d)& $1.407$ & $2.707$ & $4.145$ \\ +& aug-cc-pVDZ & $1.381$ & $2.479$ & $4.109$ \\ +& aug-cc-pVTZ & $1.379$ & $2.422$ & $4.108$ \\ +& aug-cc-pVQZ & $1.384$ & $2.408$ & $4.125$ \\[0.1cm] +PC-NEVPT2(4,4) &6-31+G(d)& $1.409$ & $2.652$ & $4.12$ \\ +& aug-cc-pVDZ & $1.384$ & $2.424$ & $4.084$ \\ +& aug-cc-pVTZ & $1.382$ & $2.368$ & $4.083$ \\ +& aug-cc-pVQZ & $1.387$ & $2.353$ & $4.091$ \\[0.1cm] +MRCI(4,4) &6-31+G(d)& $1.564$ & $3.802$ & $4.265$ \\ +& aug-cc-pVDZ & $1.558$ & $3.67$ & $4.254$ \\ +& aug-cc-pVTZ & $1.568$ & $3.678$ & $4.27$ \\ +& aug-cc-pVQZ & $1.574$ & $3.681$ & $4.28$ \\[0.1cm] +SA2-CASSCF(12,12) &6-31+G(d)& $1.675$ & $3.924$ & $4.22$ \\ +& aug-cc-pVDZ & $1.685$ & $3.856$ & $4.221$ \\ +& aug-cc-pVTZ & $1.686$ & $3.844$ & $4.217$ \\ +& aug-cc-pVQZ & $1.687$ & $3.846$ & $4.216$ \\[0.1cm] +CASPT2(12,12) &6-31+G(d)& $1.508$ & $3.407$ & $4.099$ \\ +& aug-cc-pVDZ & $1.489$ & $3.256$ & $4.044$ \\ +& aug-cc-pVTZ & $1.48$ & $3.183$ & $4.043$ \\ +& aug-cc-pVQZ & $1.482$ & $3.163$ & $4.047$ \\[0.1cm] +XMS-CASPT2(12,12) &6-31+G(d)& & & $4.111$ \\ +& aug-cc-pVDZ & & & $4.056$ \\ +& aug-cc-pVTZ & & & $4.059$ \\ +& aug-cc-pVQZ & & & $4.065$ \\[0.1cm] +SC-NEVPT2(12,12) &6-31+G(d)& $1.522$ & $3.409$ & $4.13$ \\ +& aug-cc-pVDZ & $1.511$ & $3.266$ & $4.093$ \\ +& aug-cc-pVTZ & $1.501$ & $3.188$ & $4.086$ \\ +& aug-cc-pVQZ & $1.503$ & $3.167$ & $4.088$ \\[0.1cm] +PC-NEVPT2(12,12) &6-31+G(d)& $1.487$ & $3.296$ & $4.103$ \\ +& aug-cc-pVDZ & $1.472$ & $3.141$ & $4.064$ \\ +& aug-cc-pVTZ & $1.462$ & $3.063$ & $4.056$ \\ +& aug-cc-pVQZ & $1.464$ & $3.043$ & $4.059$ \\[0.1cm] +MRCI(12,12) &6-31+G(d)& & & $4.125$ \\[0.1cm] +CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\ +& aug-cc-pVDZ & $1.458\pm 0.009$ & $3.187\pm 0.035$ & $4.04\pm 0.04$ \\ +& aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\ + \end{tabular} + \end{ruledtabular} +\end{table} +\end{squeezetable} +%%% %%% %%% %%% + +%%% TABLE IV %%% +\begin{squeezetable} +\begin{table} + \caption{ + Standard vertical excitation energies (with respect to the singlet $\text{X}\,{}^1B_{1g}$ ground state) of the $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states of CBD at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3A_{2g}$ state. + \label{tab:D4h}} + \begin{ruledtabular} + \begin{tabular}{llrrr} + & \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\ + \cline{3-5} + Method & Basis & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\ + \hline + CCSD & 6-31+G(d) & $0.148$ & $1.788$ & \\ + & aug-cc-pVDZ & $0.1$ & $1.65$ & \\ + & aug-cc-pVTZ & $0.085$ & $1.6$ & \\ + & aug-cc-pVQZ & $0.084$ & $1.588$ & \\[0.1cm] +CC3 & 6-31+G(d) & & $1.809$ & $2.836$ \\ + & aug-cc-pVDZ & & $1.695$ & $2.646$ \\ + & aug-cc-pVTZ & & $1.662$ & $2.72$ \\[0.1cm] +CCSDT & 6-31+G(d) & $0.21$ & $1.751$ & $2.565$ \\ + & aug-cc-pVDZ & $0.165$ & $1.659$ & $2.45$ \\ + & aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm] +CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\ + & aug-cc-pVDZ & & $1.539$ & $1.934$ \\[0.1cm] +CCSDTQ & 6-31+G(d) & $0.205$ & $1.593$ & $2.134$ \\[0.1cm] +SA2-CASSCF(4,4) & 6-31+G(d) & $0.447$ & $2.257$ & $3.549$ \\ + & aug-cc-pVDZ & $0.438$ & $2.24$ & $3.443$ \\ + & aug-cc-pVTZ & $0.434$ & $2.234$ & $3.424$ \\ + & aug-cc-pVQZ & $0.435$ & $2.235$ & $3.427$ \\[0.1cm] +CASPT2(4,4) & 6-31+G(d) & $0.176$ & $1.588$ & $1.899$ \\ + & aug-cc-pVDZ & $0.137$ & $1.54$ & $1.708$ \\ + & aug-cc-pVTZ & $0.128$ & $1.506$ & $1.635$ \\ + & aug-cc-pVQZ & $0.128$ & $1.498$ & $1.612$ \\[0.1cm] +SC-NEVPT2(4,4) & 6-31+G(d) & $0.083$ & $1.52$ & $1.38$ \\ + & aug-cc-pVDZ & $0.037$ & $1.465$ & $1.14$ \\ + & aug-cc-pVTZ & $0.024$ & $1.428$ & $1.055$ \\ + & aug-cc-pVQZ & $0.024$ & $1.42$ & $1.03$ \\[0.1cm] +PC-NEVPT2(4,4) & 6-31+G(d) & $0.085$ & $1.496$ & $1.329$ \\ + & aug-cc-pVDZ & $0.039$ & $1.44$ & $1.088$ \\ + & aug-cc-pVTZ & $0.026$ & $1.403$ & $1.003$ \\ + & aug-cc-pVQZ & $0.026$ & $1.395$ & $0.977$ \\[0.1cm] +MRCI(4,4) & 6-31+G(d) & $0.297$ & $1.861$ & $2.571$ \\ + & aug-cc-pVDZ & $0.273$ & $1.823$ & $2.419$ \\ + & aug-cc-pVTZ & $0.271$ & $1.824$ & $2.415$ \\ + & aug-cc-pVQZ & $0.273$ & $1.825$ & $2.413$ \\[0.1cm] +SA2-CASSCF(12,12) & 6-31+G(d) & $0.386$ & $1.974$ & $2.736$ \\ + & aug-cc-pVDZ & $0.374$ & $1.947$ & $2.649$ \\ + & aug-cc-pVTZ & $0.37$ & $1.943$ & $2.634$ \\ + & aug-cc-pVQZ & $0.371$ & $1.945$ & $2.637$ \\[0.1cm] +CASPT2(12,12) & 6-31+G(d) & $0.235$ & $1.635$ & $2.17$ \\ + & aug-cc-pVDZ & $0.203$ & $1.588$ & $2.015$ \\ + & aug-cc-pVTZ & $0.183$ & $1.538$ & $1.926$ \\ + & aug-cc-pVQZ & $0.179$ & $1.522$ & $1.898$ \\[0.1cm] +SC-NEVPT2(12,12) & 6-31+G(d) & $0.218$ & $1.644$ & $2.143$ \\ + & aug-cc-pVDZ & $0.189$ & $1.6$ & $1.991$ \\ + & aug-cc-pVTZ & $0.165$ & $1.546$ & $1.892$ \\ + & aug-cc-pVQZ & $0.16$ & $1.529$ & $1.862$ \\[0.1cm] +PC-NEVPT2(12,12) & 6-31+G(d) & $0.189$ & $1.579$ & $2.02$ \\ + & aug-cc-pVDZ & $0.156$ & $1.53$ & $1.854$ \\ + & aug-cc-pVTZ & $0.131$ & $1.476$ & $1.756$ \\ + & aug-cc-pVQZ & $0.126$ & $1.46$ & $1.727$ \\[0.1cm] +CIPSI & 6-31+G(d) & $0.2010\pm 0.0030$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\ + & aug-cc-pVDZ & $0.1570\pm 0.0030$ & $1.587\pm 0.005$ & $2.102\pm 0.027$ \\ + & aug-cc-pVTZ & $0.169\pm 0.029$ & $1.63\pm 0.05$ & \\ + \end{tabular} + \end{ruledtabular} + +\end{table} +\end{squeezetable} +%%% %%% %%% %%% %================================================ %================================================ -\subsection{Automerization} +\subsection{Automerization Barrier} %================================================ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -279,7 +524,6 @@ The system under investigation in this work is the cyclobutadiene (CBD) molecule - %%%%%%%%%%%%%%%%%%%%%%%% \acknowledgements{ EM, AS, and PFL acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).} diff --git a/Notebooks/CBD.nb b/Notebooks/CBD.nb index be376a1..7c480bd 100644 --- a/Notebooks/CBD.nb +++ b/Notebooks/CBD.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 238240, 5772] -NotebookOptionsPosition[ 233436, 5677] -NotebookOutlinePosition[ 233830, 5693] -CellTagsIndexPosition[ 233787, 5690] +NotebookDataLength[ 291572, 7152] +NotebookOptionsPosition[ 286430, 7052] +NotebookOutlinePosition[ 286824, 7068] +CellTagsIndexPosition[ 286781, 7065] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -37,7 +37,8 @@ Cell[BoxData[{ mhchem}\>\"", ",", 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